REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xck_1_L DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 A N 1.997 124.816 122.820 -0.001 0.000 2.548 3 A HA 0.494 4.812 4.320 -0.003 0.000 0.247 3 A C 0.368 177.953 177.584 0.000 0.000 1.067 3 A CA 0.466 52.505 52.037 0.005 0.000 0.757 3 A CB -0.189 18.816 19.000 0.009 0.000 0.996 3 A HN 0.602 nan 8.150 nan 0.000 0.504 4 K N 1.354 121.758 120.400 0.006 0.000 2.132 4 K HA 0.427 4.745 4.320 -0.003 0.000 0.241 4 K C -0.914 175.702 176.600 0.027 0.000 1.000 4 K CA -0.654 55.633 56.287 0.000 0.000 0.911 4 K CB 1.121 33.620 32.500 -0.003 0.000 1.093 4 K HN 0.719 nan 8.250 nan 0.000 0.460 5 D N 0.972 121.394 120.400 0.037 0.000 2.440 5 D HA 0.269 4.908 4.640 -0.003 0.000 0.239 5 D C -1.321 175.104 176.300 0.209 0.000 1.084 5 D CA -0.569 53.507 54.000 0.127 0.000 0.843 5 D CB 1.025 41.920 40.800 0.159 0.000 1.097 5 D HN 0.034 nan 8.370 nan 0.000 0.531 6 V N 4.742 124.734 119.914 0.130 0.000 2.398 6 V HA 0.426 4.544 4.120 -0.003 0.000 0.286 6 V C 0.388 176.392 176.094 -0.150 0.000 1.026 6 V CA -0.672 61.624 62.300 -0.007 0.000 0.868 6 V CB 1.523 33.286 31.823 -0.100 0.000 0.982 6 V HN 0.352 nan 8.190 nan 0.000 0.443 7 K N 3.739 123.955 120.400 -0.306 0.000 2.259 7 K HA 0.719 5.037 4.320 -0.003 0.000 0.249 7 K C -1.421 174.844 176.600 -0.559 0.000 0.942 7 K CA -0.488 55.539 56.287 -0.433 0.000 0.816 7 K CB 2.288 34.328 32.500 -0.767 0.000 1.155 7 K HN 0.426 nan 8.250 nan 0.000 0.428 8 F N -0.376 119.518 119.950 -0.094 0.000 2.594 8 F HA 0.358 4.884 4.527 -0.003 0.000 0.335 8 F C 1.469 177.234 175.800 -0.059 0.000 1.058 8 F CA 0.059 58.027 58.000 -0.053 0.000 0.981 8 F CB 1.154 40.134 39.000 -0.033 0.000 1.289 8 F HN 0.819 nan 8.300 nan 0.000 0.490 9 G N 1.341 110.259 108.800 0.198 0.000 2.667 9 G HA2 -0.464 3.494 3.960 -0.003 0.000 0.379 9 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.379 9 G C 1.383 176.303 174.900 0.033 0.000 1.236 9 G CA 1.154 46.310 45.100 0.093 0.000 0.946 9 G HN 0.738 nan 8.290 nan 0.000 0.573 10 N N 0.553 119.266 118.700 0.021 0.000 2.104 10 N HA -0.164 4.574 4.740 -0.003 0.000 0.190 10 N C 1.909 177.403 175.510 -0.026 0.000 1.024 10 N CA 2.027 55.077 53.050 -0.001 0.000 0.853 10 N CB -0.359 38.128 38.487 -0.001 0.000 1.008 10 N HN 0.557 nan 8.380 nan 0.000 0.424 11 D N 0.443 120.822 120.400 -0.035 0.000 2.123 11 D HA -0.090 4.548 4.640 -0.003 0.000 0.196 11 D C 1.748 177.959 176.300 -0.149 0.000 0.992 11 D CA 1.411 55.360 54.000 -0.086 0.000 0.833 11 D CB -0.240 40.506 40.800 -0.090 0.000 0.954 11 D HN 0.335 nan 8.370 nan 0.000 0.455 12 A N 0.396 123.127 122.820 -0.149 0.000 1.898 12 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 12 A C 2.348 179.886 177.584 -0.077 0.000 1.181 12 A CA 1.328 53.258 52.037 -0.178 0.000 0.620 12 A CB -0.456 18.462 19.000 -0.136 0.000 0.819 12 A HN 0.204 nan 8.150 nan 0.000 0.442 13 R N -0.291 120.186 120.500 -0.039 0.000 2.092 13 R HA -0.106 4.232 4.340 -0.003 0.000 0.231 13 R C 2.136 178.429 176.300 -0.012 0.000 1.119 13 R CA 1.548 57.640 56.100 -0.013 0.000 0.970 13 R CB -0.626 29.672 30.300 -0.002 0.000 0.864 13 R HN 0.599 nan 8.270 nan 0.000 0.440 14 V N -0.652 119.248 119.914 -0.024 0.000 2.427 14 V HA -0.146 3.972 4.120 -0.003 0.000 0.248 14 V C 1.931 178.020 176.094 -0.009 0.000 1.051 14 V CA 1.344 63.634 62.300 -0.016 0.000 1.048 14 V CB -0.360 31.451 31.823 -0.021 0.000 0.666 14 V HN 0.056 nan 8.190 nan 0.000 0.456 15 K N 0.205 120.592 120.400 -0.022 0.000 2.032 15 K HA -0.059 4.259 4.320 -0.003 0.000 0.209 15 K C 2.257 178.885 176.600 0.047 0.000 1.048 15 K CA 2.236 58.532 56.287 0.015 0.000 0.927 15 K CB -0.593 31.914 32.500 0.011 0.000 0.712 15 K HN 0.528 nan 8.250 nan 0.000 0.441 16 M N 0.285 119.911 119.600 0.043 0.000 2.080 16 M HA -0.200 4.278 4.480 -0.003 0.000 0.260 16 M C 2.247 178.564 176.300 0.029 0.000 1.068 16 M CA 1.173 56.500 55.300 0.045 0.000 1.109 16 M CB -0.377 32.246 32.600 0.039 0.000 1.342 16 M HN 0.042 nan 8.290 nan 0.000 0.405 17 L N 0.724 121.958 121.223 0.019 0.000 1.989 17 L HA -0.213 4.125 4.340 -0.003 0.000 0.211 17 L C 2.501 179.380 176.870 0.014 0.000 1.071 17 L CA 2.001 56.850 54.840 0.014 0.000 0.749 17 L CB -0.839 41.225 42.059 0.009 0.000 0.890 17 L HN 0.172 nan 8.230 nan 0.000 0.431 18 R N 0.099 120.608 120.500 0.015 0.000 2.117 18 R HA -0.118 4.220 4.340 -0.003 0.000 0.243 18 R C 2.103 178.414 176.300 0.018 0.000 1.143 18 R CA 1.907 58.016 56.100 0.015 0.000 0.968 18 R CB -1.478 28.831 30.300 0.016 0.000 0.863 18 R HN 0.500 nan 8.270 nan 0.000 0.444 19 G N -0.275 108.540 108.800 0.025 0.000 2.394 19 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.214 19 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.214 19 G C 1.439 176.348 174.900 0.014 0.000 1.176 19 G CA 0.985 46.098 45.100 0.022 0.000 0.786 19 G HN 0.386 nan 8.290 nan 0.000 0.533 20 V N -0.126 119.796 119.914 0.014 0.000 2.913 20 V HA -0.078 4.040 4.120 -0.003 0.000 0.260 20 V C 2.091 178.190 176.094 0.008 0.000 1.098 20 V CA 2.031 64.337 62.300 0.010 0.000 1.121 20 V CB -0.516 31.314 31.823 0.011 0.000 0.714 20 V HN 0.196 nan 8.190 nan 0.000 0.487 21 N N 0.963 119.668 118.700 0.008 0.000 2.142 21 N HA -0.074 4.664 4.740 -0.003 0.000 0.186 21 N C 1.833 177.345 175.510 0.004 0.000 1.023 21 N CA 1.775 54.829 53.050 0.006 0.000 0.852 21 N CB -0.355 38.136 38.487 0.007 0.000 0.998 21 N HN 0.510 nan 8.380 nan 0.000 0.424 22 V N 1.853 121.770 119.914 0.005 0.000 2.295 22 V HA -0.204 3.915 4.120 -0.003 0.000 0.246 22 V C 2.456 178.550 176.094 -0.000 0.000 1.049 22 V CA 1.187 63.489 62.300 0.002 0.000 1.024 22 V CB -0.633 31.192 31.823 0.002 0.000 0.648 22 V HN 0.190 nan 8.190 nan 0.000 0.447 23 L N 0.999 122.222 121.223 -0.000 0.000 1.970 23 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 23 L C 2.474 179.343 176.870 -0.002 0.000 1.071 23 L CA 2.648 57.486 54.840 -0.003 0.000 0.751 23 L CB -1.120 40.937 42.059 -0.004 0.000 0.889 23 L HN 0.216 nan 8.230 nan 0.000 0.432 24 A N -0.659 122.161 122.820 0.000 0.000 1.865 24 A HA -0.252 4.066 4.320 -0.003 0.000 0.217 24 A C 2.012 179.597 177.584 0.001 0.000 1.191 24 A CA 2.050 54.087 52.037 0.001 0.000 0.623 24 A CB -1.088 17.914 19.000 0.004 0.000 0.826 24 A HN 0.622 nan 8.150 nan 0.000 0.444 25 D N 0.001 120.402 120.400 0.001 0.000 2.178 25 D HA -0.049 4.590 4.640 -0.003 0.000 0.201 25 D C 2.113 178.412 176.300 -0.001 0.000 0.980 25 D CA 1.433 55.434 54.000 0.001 0.000 0.842 25 D CB -0.373 40.427 40.800 0.001 0.000 0.948 25 D HN 0.468 nan 8.370 nan 0.000 0.472 26 A N 0.394 123.213 122.820 -0.002 0.000 1.929 26 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 26 A C 2.476 180.058 177.584 -0.004 0.000 1.176 26 A CA 0.753 52.788 52.037 -0.003 0.000 0.628 26 A CB -0.389 18.608 19.000 -0.005 0.000 0.816 26 A HN 0.138 nan 8.150 nan 0.000 0.444 27 V N 1.093 121.005 119.914 -0.004 0.000 2.446 27 V HA -0.195 3.923 4.120 -0.003 0.000 0.244 27 V C 2.482 178.575 176.094 -0.002 0.000 1.039 27 V CA 2.060 64.358 62.300 -0.004 0.000 1.045 27 V CB -0.531 31.289 31.823 -0.005 0.000 0.681 27 V HN 0.831 nan 8.190 nan 0.000 0.459 28 K N 1.486 121.886 120.400 -0.000 0.000 2.362 28 K HA -0.088 4.231 4.320 -0.003 0.000 0.200 28 K C 1.610 178.211 176.600 0.002 0.000 1.046 28 K CA 1.669 57.957 56.287 0.002 0.000 0.952 28 K CB -0.594 31.908 32.500 0.003 0.000 0.753 28 K HN 0.497 nan 8.250 nan 0.000 0.466 29 V N -0.326 119.588 119.914 0.001 0.000 3.510 29 V HA -0.017 4.101 4.120 -0.003 0.000 0.270 29 V C 1.450 177.544 176.094 0.001 0.000 1.201 29 V CA 1.156 63.457 62.300 0.001 0.000 1.166 29 V CB -0.968 30.855 31.823 0.000 0.000 0.825 29 V HN 0.504 nan 8.190 nan 0.000 0.484 30 T N -2.556 111.998 114.554 0.000 0.000 3.174 30 T HA 0.439 4.787 4.350 -0.003 0.000 0.269 30 T C -0.036 174.664 174.700 -0.000 0.000 1.017 30 T CA -0.301 61.798 62.100 -0.001 0.000 0.899 30 T CB 0.146 69.013 68.868 -0.002 0.000 1.077 30 T HN 0.279 nan 8.240 nan 0.000 0.552 31 L N 2.527 123.751 121.223 0.001 0.000 2.292 31 L HA 0.694 5.033 4.340 -0.003 0.000 0.284 31 L C 0.707 177.579 176.870 0.002 0.000 1.065 31 L CA 1.220 56.062 54.840 0.002 0.000 0.806 31 L CB 0.264 42.326 42.059 0.004 0.000 1.175 31 L HN 0.660 nan 8.230 nan 0.000 0.431 32 G N 4.662 113.461 108.800 -0.001 0.000 2.733 32 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.686 32 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.686 32 G C -1.744 173.151 174.900 -0.009 0.000 1.373 32 G CA -0.398 44.699 45.100 -0.004 0.000 0.838 32 G HN 0.601 nan 8.290 nan 0.000 0.588 33 P HA -0.166 nan 4.420 nan 0.000 0.218 33 P C 0.955 178.246 177.300 -0.015 0.000 1.150 33 P CA 1.560 64.647 63.100 -0.022 0.000 0.841 33 P CB 0.072 31.748 31.700 -0.038 0.000 0.784 34 K N 0.144 120.539 120.400 -0.008 0.000 2.570 34 K HA 0.245 4.563 4.320 -0.003 0.000 0.210 34 K C 1.088 177.688 176.600 0.000 0.000 1.048 34 K CA -0.189 56.097 56.287 -0.003 0.000 1.167 34 K CB -0.038 32.465 32.500 0.004 0.000 0.892 34 K HN 0.095 nan 8.250 nan 0.000 0.480 35 G N 1.551 110.350 108.800 -0.001 0.000 2.484 35 G HA2 0.039 3.997 3.960 -0.003 0.000 0.235 35 G HA3 0.039 3.997 3.960 -0.003 0.000 0.235 35 G C 0.243 175.143 174.900 -0.001 0.000 1.282 35 G CA -0.344 44.755 45.100 -0.000 0.000 0.857 35 G HN 0.087 nan 8.290 nan 0.000 0.571 36 R N 0.816 121.316 120.500 0.000 0.000 2.549 36 R HA 0.237 4.575 4.340 -0.003 0.000 0.259 36 R C 0.005 176.304 176.300 -0.001 0.000 1.095 36 R CA -0.765 55.335 56.100 -0.000 0.000 1.148 36 R CB 0.290 30.590 30.300 0.000 0.000 1.181 36 R HN 0.643 nan 8.270 nan 0.000 0.571 37 N N -0.955 117.744 118.700 -0.001 0.000 2.487 37 N HA 0.355 5.093 4.740 -0.003 0.000 0.292 37 N C -1.029 174.480 175.510 -0.002 0.000 1.108 37 N CA -0.500 52.549 53.050 -0.002 0.000 0.956 37 N CB 1.557 40.044 38.487 -0.001 0.000 1.176 37 N HN 0.079 nan 8.380 nan 0.000 0.484 38 V N 1.865 121.778 119.914 -0.003 0.000 2.604 38 V HA 0.370 4.488 4.120 -0.003 0.000 0.305 38 V C -0.383 175.709 176.094 -0.004 0.000 1.043 38 V CA -0.827 61.471 62.300 -0.004 0.000 0.888 38 V CB 1.837 33.657 31.823 -0.005 0.000 0.995 38 V HN 0.326 nan 8.190 nan 0.000 0.429 39 V N 6.143 126.055 119.914 -0.004 0.000 2.350 39 V HA 0.435 4.553 4.120 -0.003 0.000 0.276 39 V C -0.171 175.919 176.094 -0.007 0.000 1.028 39 V CA -0.399 61.898 62.300 -0.004 0.000 0.860 39 V CB 1.263 33.083 31.823 -0.004 0.000 0.990 39 V HN 0.616 nan 8.190 nan 0.000 0.453 40 L N 3.974 125.193 121.223 -0.007 0.000 2.280 40 L HA 0.490 4.829 4.340 -0.003 0.000 0.287 40 L C -0.031 176.833 176.870 -0.011 0.000 1.023 40 L CA -0.497 54.336 54.840 -0.010 0.000 0.819 40 L CB 1.397 43.450 42.059 -0.010 0.000 1.212 40 L HN 0.548 nan 8.230 nan 0.000 0.420 41 D N 3.353 123.743 120.400 -0.016 0.000 2.372 41 D HA 0.223 4.862 4.640 -0.003 0.000 0.243 41 D C -0.621 175.663 176.300 -0.027 0.000 1.121 41 D CA 0.234 54.221 54.000 -0.020 0.000 0.898 41 D CB 0.890 41.674 40.800 -0.026 0.000 1.202 41 D HN 0.339 nan 8.370 nan 0.000 0.428 42 K N 1.103 121.487 120.400 -0.026 0.000 2.426 42 K HA 0.209 4.527 4.320 -0.003 0.000 0.254 42 K C 1.062 177.617 176.600 -0.075 0.000 0.936 42 K CA -0.552 55.715 56.287 -0.034 0.000 0.801 42 K CB 1.775 34.279 32.500 0.008 0.000 1.139 42 K HN 0.424 nan 8.250 nan 0.000 0.424 43 S N 2.062 117.659 115.700 -0.172 0.000 2.389 43 S HA -0.175 4.293 4.470 -0.003 0.000 0.231 43 S C 0.512 174.885 174.600 -0.379 0.000 1.052 43 S CA 1.160 59.145 58.200 -0.359 0.000 1.053 43 S CB -0.381 62.461 63.200 -0.598 0.000 0.886 43 S HN 0.401 nan 8.310 nan 0.000 0.456 44 F N 2.755 122.703 119.950 -0.004 0.000 2.388 44 F HA 0.687 5.211 4.527 -0.004 0.000 0.358 44 F C 1.184 176.983 175.800 -0.003 0.000 1.122 44 F CA -0.148 57.850 58.000 -0.003 0.000 1.056 44 F CB 1.034 40.032 39.000 -0.003 0.000 1.155 44 F HN 0.565 nan 8.300 nan 0.000 0.461 45 G N 1.528 110.446 108.800 0.196 0.000 2.512 45 G HA2 0.252 4.210 3.960 -0.003 0.000 0.210 45 G HA3 0.252 4.210 3.960 -0.003 0.000 0.210 45 G C -0.831 174.106 174.900 0.061 0.000 1.295 45 G CA -0.603 44.560 45.100 0.106 0.000 0.934 45 G HN 0.997 nan 8.290 nan 0.000 0.554 46 A N 0.802 123.648 122.820 0.043 0.000 2.322 46 A HA 0.798 5.116 4.320 -0.003 0.000 0.269 46 A C -1.494 176.102 177.584 0.021 0.000 1.094 46 A CA -0.284 51.769 52.037 0.027 0.000 0.807 46 A CB -0.026 18.986 19.000 0.021 0.000 1.047 46 A HN 0.705 nan 8.150 nan 0.000 0.487 47 P HA 0.258 nan 4.420 nan 0.000 0.271 47 P C -0.321 176.983 177.300 0.007 0.000 1.233 47 P CA 0.029 63.132 63.100 0.006 0.000 0.789 47 P CB 0.427 32.127 31.700 0.001 0.000 0.951 48 T N 1.804 116.360 114.554 0.003 0.000 2.799 48 T HA 0.478 4.826 4.350 -0.003 0.000 0.286 48 T C 0.198 174.898 174.700 0.001 0.000 0.973 48 T CA -0.229 61.873 62.100 0.003 0.000 1.035 48 T CB -0.038 68.831 68.868 0.002 0.000 0.932 48 T HN 0.168 nan 8.240 nan 0.000 0.469 49 I N 2.926 123.497 120.570 0.001 0.000 2.354 49 I HA 0.496 4.664 4.170 -0.003 0.000 0.292 49 I C 0.487 176.604 176.117 -0.000 0.000 0.989 49 I CA -0.465 60.836 61.300 -0.000 0.000 1.188 49 I CB 1.716 39.717 38.000 0.001 0.000 1.342 49 I HN 0.511 nan 8.210 nan 0.000 0.457 50 T N 4.429 118.982 114.554 -0.002 0.000 2.864 50 T HA 0.411 4.759 4.350 -0.003 0.000 0.299 50 T C -0.062 174.637 174.700 -0.002 0.000 1.166 50 T CA -0.571 61.528 62.100 -0.002 0.000 1.007 50 T CB 1.845 70.711 68.868 -0.003 0.000 1.219 50 T HN 0.669 nan 8.240 nan 0.000 0.506 51 K N 1.013 121.412 120.400 -0.002 0.000 2.447 51 K HA 0.195 4.513 4.320 -0.003 0.000 0.205 51 K C -0.703 175.895 176.600 -0.003 0.000 1.059 51 K CA -0.235 56.051 56.287 -0.003 0.000 1.065 51 K CB 0.554 33.052 32.500 -0.002 0.000 0.885 51 K HN 0.479 nan 8.250 nan 0.000 0.545 52 D N 0.303 120.701 120.400 -0.003 0.000 2.365 52 D HA 0.095 4.733 4.640 -0.003 0.000 0.237 52 D C 1.224 177.521 176.300 -0.006 0.000 1.190 52 D CA -0.085 53.913 54.000 -0.003 0.000 0.867 52 D CB 1.192 41.990 40.800 -0.003 0.000 1.050 52 D HN 0.197 nan 8.370 nan 0.000 0.491 53 G N 2.459 111.255 108.800 -0.006 0.000 2.462 53 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.220 53 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.220 53 G C 1.433 176.326 174.900 -0.012 0.000 1.121 53 G CA 0.683 45.779 45.100 -0.008 0.000 0.758 53 G HN 0.489 nan 8.290 nan 0.000 0.559 54 V N 0.765 120.672 119.914 -0.013 0.000 2.453 54 V HA -0.135 3.983 4.120 -0.003 0.000 0.247 54 V C 3.017 179.101 176.094 -0.018 0.000 1.048 54 V CA 1.991 64.281 62.300 -0.018 0.000 1.049 54 V CB -0.329 31.483 31.823 -0.019 0.000 0.672 54 V HN 0.345 nan 8.190 nan 0.000 0.457 55 S N 0.166 115.858 115.700 -0.014 0.000 2.356 55 S HA -0.163 4.305 4.470 -0.003 0.000 0.223 55 S C 2.072 176.663 174.600 -0.016 0.000 1.032 55 S CA 1.549 59.740 58.200 -0.014 0.000 1.005 55 S CB -0.235 62.959 63.200 -0.010 0.000 0.867 55 S HN 0.374 nan 8.310 nan 0.000 0.449 56 V N 2.287 122.193 119.914 -0.013 0.000 2.255 56 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 56 V C 2.703 178.787 176.094 -0.016 0.000 1.051 56 V CA 1.830 64.122 62.300 -0.013 0.000 1.018 56 V CB -1.346 30.471 31.823 -0.010 0.000 0.641 56 V HN 0.549 nan 8.190 nan 0.000 0.445 57 A N -0.382 122.427 122.820 -0.017 0.000 1.917 57 A HA -0.310 4.008 4.320 -0.003 0.000 0.219 57 A C 2.415 179.984 177.584 -0.024 0.000 1.182 57 A CA 2.246 54.271 52.037 -0.020 0.000 0.633 57 A CB -0.684 18.303 19.000 -0.022 0.000 0.819 57 A HN 0.466 nan 8.150 nan 0.000 0.448 58 R N -0.600 119.884 120.500 -0.027 0.000 2.117 58 R HA -0.154 4.185 4.340 -0.003 0.000 0.243 58 R C 1.525 177.807 176.300 -0.031 0.000 1.143 58 R CA 1.604 57.685 56.100 -0.032 0.000 0.968 58 R CB -0.140 30.141 30.300 -0.032 0.000 0.863 58 R HN 0.508 nan 8.270 nan 0.000 0.444 59 E N 0.162 120.346 120.200 -0.026 0.000 2.358 59 E HA -0.026 4.322 4.350 -0.003 0.000 0.195 59 E C 0.345 176.930 176.600 -0.024 0.000 1.010 59 E CA 0.217 56.602 56.400 -0.025 0.000 0.856 59 E CB 0.144 29.831 29.700 -0.022 0.000 0.795 59 E HN 0.217 nan 8.360 nan 0.000 0.504 60 I N 2.069 122.626 120.570 -0.022 0.000 2.452 60 I HA 0.105 4.274 4.170 -0.003 0.000 0.287 60 I C 0.375 176.479 176.117 -0.021 0.000 1.079 60 I CA 0.273 61.561 61.300 -0.019 0.000 1.387 60 I CB -0.016 37.974 38.000 -0.016 0.000 1.404 60 I HN -0.052 nan 8.210 nan 0.000 0.522 61 E N 7.096 127.284 120.200 -0.020 0.000 2.307 61 E HA 0.447 4.795 4.350 -0.003 0.000 0.280 61 E C -1.643 174.946 176.600 -0.019 0.000 0.900 61 E CA -0.569 55.817 56.400 -0.022 0.000 0.790 61 E CB 1.800 31.484 29.700 -0.026 0.000 1.261 61 E HN 0.440 nan 8.360 nan 0.000 0.405 62 L N 3.407 124.620 121.223 -0.016 0.000 2.360 62 L HA 0.372 4.711 4.340 -0.003 0.000 0.271 62 L C 1.554 178.415 176.870 -0.014 0.000 1.057 62 L CA -0.407 54.426 54.840 -0.011 0.000 0.803 62 L CB 1.362 43.420 42.059 -0.001 0.000 1.207 62 L HN 0.741 nan 8.230 nan 0.000 0.445 63 E N 0.910 121.104 120.200 -0.010 0.000 2.072 63 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 63 E C 0.551 177.145 176.600 -0.010 0.000 0.985 63 E CA 0.554 56.947 56.400 -0.012 0.000 0.801 63 E CB 0.261 29.957 29.700 -0.007 0.000 0.750 63 E HN 0.671 nan 8.360 nan 0.000 0.452 64 D N 0.698 121.103 120.400 0.008 0.000 2.382 64 D HA -0.062 4.576 4.640 -0.003 0.000 0.259 64 D C 0.664 176.964 176.300 -0.001 0.000 1.224 64 D CA 0.007 54.025 54.000 0.030 0.000 0.894 64 D CB 0.894 41.734 40.800 0.068 0.000 1.127 64 D HN 0.058 nan 8.370 nan 0.000 0.487 65 K N 3.611 123.969 120.400 -0.070 0.000 2.074 65 K HA -0.189 4.130 4.320 -0.003 0.000 0.209 65 K C 1.886 178.342 176.600 -0.241 0.000 1.048 65 K CA 1.261 57.427 56.287 -0.202 0.000 0.926 65 K CB -0.360 31.931 32.500 -0.348 0.000 0.713 65 K HN 0.490 nan 8.250 nan 0.000 0.444 66 F N 1.728 121.663 119.950 -0.024 0.000 2.128 66 F HA -0.067 4.459 4.527 -0.002 0.000 0.295 66 F C 2.478 178.264 175.800 -0.022 0.000 1.100 66 F CA 1.094 59.078 58.000 -0.028 0.000 1.260 66 F CB -0.488 38.494 39.000 -0.029 0.000 1.009 66 F HN 0.100 nan 8.300 nan 0.000 0.476 67 E N -0.021 120.279 120.200 0.166 0.000 2.085 67 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 67 E C 1.861 178.486 176.600 0.042 0.000 0.994 67 E CA 1.380 57.832 56.400 0.087 0.000 0.801 67 E CB -0.346 29.392 29.700 0.063 0.000 0.743 67 E HN 0.320 nan 8.360 nan 0.000 0.453 68 N N 0.543 119.252 118.700 0.016 0.000 2.120 68 N HA -0.159 4.580 4.740 -0.003 0.000 0.188 68 N C 1.751 177.253 175.510 -0.014 0.000 1.024 68 N CA 1.319 54.363 53.050 -0.010 0.000 0.852 68 N CB 0.004 38.470 38.487 -0.035 0.000 1.003 68 N HN 0.066 nan 8.380 nan 0.000 0.424 69 M N -0.663 118.926 119.600 -0.019 0.000 2.108 69 M HA -0.059 4.420 4.480 -0.003 0.000 0.261 69 M C 2.184 178.488 176.300 0.007 0.000 1.066 69 M CA 1.700 56.990 55.300 -0.016 0.000 1.107 69 M CB -0.602 31.987 32.600 -0.019 0.000 1.356 69 M HN 0.330 nan 8.290 nan 0.000 0.406 70 G N -0.002 108.814 108.800 0.027 0.000 2.433 70 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.216 70 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.216 70 G C 1.638 176.545 174.900 0.013 0.000 1.186 70 G CA 1.064 46.180 45.100 0.026 0.000 0.779 70 G HN 0.541 nan 8.290 nan 0.000 0.543 71 A N 0.023 122.847 122.820 0.008 0.000 1.883 71 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 71 A C 2.414 179.994 177.584 -0.007 0.000 1.186 71 A CA 2.129 54.166 52.037 0.000 0.000 0.624 71 A CB -0.463 18.535 19.000 -0.003 0.000 0.822 71 A HN 0.317 nan 8.150 nan 0.000 0.444 72 Q N -0.669 119.125 119.800 -0.011 0.000 2.135 72 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 72 Q C 2.141 178.132 176.000 -0.016 0.000 0.981 72 Q CA 1.594 57.386 55.803 -0.018 0.000 0.856 72 Q CB -0.552 28.172 28.738 -0.023 0.000 0.902 72 Q HN 0.787 nan 8.270 nan 0.000 0.425 73 M N -0.258 119.338 119.600 -0.007 0.000 2.067 73 M HA -0.151 4.328 4.480 -0.003 0.000 0.260 73 M C 2.292 178.591 176.300 -0.003 0.000 1.069 73 M CA 1.658 56.957 55.300 -0.003 0.000 1.117 73 M CB -0.443 32.161 32.600 0.007 0.000 1.334 73 M HN 0.194 nan 8.290 nan 0.000 0.407 74 V N -0.560 119.354 119.914 0.000 0.000 2.548 74 V HA -0.210 3.908 4.120 -0.003 0.000 0.249 74 V C 2.037 178.122 176.094 -0.015 0.000 1.055 74 V CA 1.938 64.238 62.300 0.001 0.000 1.065 74 V CB -0.635 31.193 31.823 0.007 0.000 0.681 74 V HN 0.457 nan 8.190 nan 0.000 0.462 75 K N 0.030 120.418 120.400 -0.019 0.000 2.074 75 K HA -0.246 4.072 4.320 -0.003 0.000 0.209 75 K C 2.325 178.897 176.600 -0.047 0.000 1.048 75 K CA 2.236 58.505 56.287 -0.030 0.000 0.926 75 K CB -0.287 32.196 32.500 -0.027 0.000 0.713 75 K HN 0.719 nan 8.250 nan 0.000 0.444 76 E N -0.059 120.114 120.200 -0.044 0.000 2.015 76 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 76 E C 1.980 178.521 176.600 -0.098 0.000 0.991 76 E CA 1.688 58.052 56.400 -0.060 0.000 0.802 76 E CB 0.025 29.700 29.700 -0.041 0.000 0.759 76 E HN 0.298 nan 8.360 nan 0.000 0.447 77 V N -0.977 118.889 119.914 -0.080 0.000 2.626 77 V HA -0.046 4.072 4.120 -0.003 0.000 0.252 77 V C 2.198 178.159 176.094 -0.221 0.000 1.067 77 V CA 1.642 63.862 62.300 -0.133 0.000 1.081 77 V CB -0.603 31.232 31.823 0.019 0.000 0.686 77 V HN 0.273 nan 8.190 nan 0.000 0.468 78 A N 1.693 124.445 122.820 -0.113 0.000 1.933 78 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 78 A C 2.639 180.128 177.584 -0.159 0.000 1.175 78 A CA 2.464 54.442 52.037 -0.097 0.000 0.628 78 A CB -1.069 17.905 19.000 -0.043 0.000 0.814 78 A HN 1.000 nan 8.150 nan 0.000 0.444 79 S N 0.144 115.749 115.700 -0.157 0.000 2.382 79 S HA -0.205 4.263 4.470 -0.003 0.000 0.228 79 S C 1.807 176.269 174.600 -0.230 0.000 1.027 79 S CA 1.513 59.623 58.200 -0.151 0.000 0.991 79 S CB -0.466 62.666 63.200 -0.113 0.000 0.823 79 S HN 0.599 nan 8.310 nan 0.000 0.469 80 K N 1.504 121.674 120.400 -0.383 0.000 2.218 80 K HA -0.030 4.289 4.320 -0.003 0.000 0.205 80 K C 2.459 178.734 176.600 -0.541 0.000 1.046 80 K CA 1.209 57.161 56.287 -0.558 0.000 0.933 80 K CB -0.570 31.336 32.500 -0.990 0.000 0.728 80 K HN 0.565 nan 8.250 nan 0.000 0.454 81 A N 1.610 124.150 122.820 -0.467 0.000 1.873 81 A HA -0.204 4.114 4.320 -0.003 0.000 0.215 81 A C 1.920 179.472 177.584 -0.053 0.000 1.186 81 A CA 1.805 53.789 52.037 -0.089 0.000 0.616 81 A CB -0.588 18.433 19.000 0.035 0.000 0.823 81 A HN 0.271 nan 8.150 nan 0.000 0.442 82 N N 0.118 118.763 118.700 -0.091 0.000 2.166 82 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 82 N C 1.157 176.608 175.510 -0.097 0.000 1.019 82 N CA 1.540 54.545 53.050 -0.074 0.000 0.856 82 N CB -0.165 38.279 38.487 -0.071 0.000 0.993 82 N HN 0.412 nan 8.380 nan 0.000 0.426 83 D N -0.259 120.072 120.400 -0.116 0.000 2.144 83 D HA -0.094 4.544 4.640 -0.003 0.000 0.199 83 D C 1.671 177.915 176.300 -0.094 0.000 0.984 83 D CA 1.160 55.090 54.000 -0.117 0.000 0.834 83 D CB -0.341 40.387 40.800 -0.119 0.000 0.955 83 D HN 0.368 nan 8.370 nan 0.000 0.465 84 A N 0.323 123.115 122.820 -0.047 0.000 1.930 84 A HA 0.249 4.567 4.320 -0.003 0.000 0.215 84 A C 1.976 179.560 177.584 -0.001 0.000 1.176 84 A CA 1.632 53.674 52.037 0.008 0.000 0.632 84 A CB 0.053 19.121 19.000 0.113 0.000 0.819 84 A HN 0.223 nan 8.150 nan 0.000 0.445 85 A N -2.724 120.092 122.820 -0.007 0.000 2.551 85 A HA 0.477 4.795 4.320 -0.003 0.000 0.252 85 A C 1.513 179.086 177.584 -0.019 0.000 1.199 85 A CA 0.962 52.999 52.037 -0.000 0.000 0.972 85 A CB -0.327 18.690 19.000 0.028 0.000 1.153 85 A HN 1.816 nan 8.150 nan 0.000 0.559 86 G N -0.532 108.222 108.800 -0.077 0.000 2.155 86 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.257 86 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.257 86 G C -0.142 174.748 174.900 -0.016 0.000 0.983 86 G CA 0.822 45.869 45.100 -0.088 0.000 0.676 86 G HN 0.986 nan 8.290 nan 0.000 0.528 87 D N -3.246 117.147 120.400 -0.010 0.000 2.755 87 D HA 0.570 5.208 4.640 -0.003 0.000 0.277 87 D C 0.775 177.079 176.300 0.007 0.000 1.261 87 D CA 1.452 55.454 54.000 0.003 0.000 0.759 87 D CB 0.148 40.958 40.800 0.016 0.000 1.279 87 D HN 1.424 nan 8.370 nan 0.000 0.420 88 G N -0.103 108.702 108.800 0.008 0.000 2.163 88 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.213 88 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.213 88 G C 1.061 175.968 174.900 0.011 0.000 0.991 88 G CA 0.747 45.858 45.100 0.017 0.000 0.653 88 G HN 0.560 nan 8.290 nan 0.000 0.518 89 T N 0.604 115.154 114.554 -0.006 0.000 2.777 89 T HA -0.039 4.309 4.350 -0.003 0.000 0.266 89 T C 2.607 177.302 174.700 -0.008 0.000 1.040 89 T CA 2.444 64.533 62.100 -0.018 0.000 1.141 89 T CB -0.250 68.598 68.868 -0.034 0.000 0.868 89 T HN 0.427 nan 8.240 nan 0.000 0.444 90 T N 1.341 115.892 114.554 -0.004 0.000 2.777 90 T HA -0.086 4.263 4.350 -0.003 0.000 0.266 90 T C 2.221 176.925 174.700 0.006 0.000 1.040 90 T CA 1.560 63.660 62.100 -0.001 0.000 1.141 90 T CB -0.606 68.262 68.868 -0.001 0.000 0.868 90 T HN 0.377 nan 8.240 nan 0.000 0.444 91 T N 2.169 116.729 114.554 0.010 0.000 2.684 91 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 91 T C 2.393 177.106 174.700 0.023 0.000 1.036 91 T CA 1.293 63.402 62.100 0.016 0.000 1.148 91 T CB -0.627 68.253 68.868 0.020 0.000 0.863 91 T HN 0.430 nan 8.240 nan 0.000 0.436 92 A N 1.172 124.010 122.820 0.030 0.000 1.940 92 A HA -0.164 4.155 4.320 -0.003 0.000 0.219 92 A C 2.548 180.150 177.584 0.030 0.000 1.176 92 A CA 2.226 54.289 52.037 0.043 0.000 0.631 92 A CB -1.258 17.776 19.000 0.057 0.000 0.814 92 A HN 0.499 nan 8.150 nan 0.000 0.446 93 T N -0.452 114.112 114.554 0.016 0.000 2.701 93 T HA -0.131 4.218 4.350 -0.003 0.000 0.263 93 T C 2.030 176.737 174.700 0.012 0.000 1.040 93 T CA 1.939 64.045 62.100 0.011 0.000 1.147 93 T CB -0.763 68.106 68.868 0.002 0.000 0.865 93 T HN 0.672 nan 8.240 nan 0.000 0.426 94 V N 0.976 120.897 119.914 0.011 0.000 2.490 94 V HA -0.057 4.062 4.120 -0.003 0.000 0.250 94 V C 2.196 178.298 176.094 0.014 0.000 1.061 94 V CA 1.467 63.774 62.300 0.011 0.000 1.064 94 V CB -0.959 30.869 31.823 0.009 0.000 0.670 94 V HN 0.477 nan 8.190 nan 0.000 0.461 95 L N 0.462 121.695 121.223 0.018 0.000 2.046 95 L HA -0.065 4.274 4.340 -0.003 0.000 0.208 95 L C 3.050 179.932 176.870 0.020 0.000 1.077 95 L CA 1.798 56.650 54.840 0.020 0.000 0.747 95 L CB -0.915 41.159 42.059 0.025 0.000 0.896 95 L HN 0.472 nan 8.230 nan 0.000 0.432 96 A N -0.581 122.253 122.820 0.024 0.000 1.902 96 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 96 A C 2.243 179.837 177.584 0.017 0.000 1.181 96 A CA 1.903 53.954 52.037 0.024 0.000 0.623 96 A CB -0.617 18.399 19.000 0.027 0.000 0.818 96 A HN 0.512 nan 8.150 nan 0.000 0.443 97 Q N -0.443 119.365 119.800 0.014 0.000 2.061 97 Q HA -0.168 4.170 4.340 -0.003 0.000 0.204 97 Q C 2.204 178.210 176.000 0.011 0.000 0.984 97 Q CA 1.864 57.674 55.803 0.011 0.000 0.846 97 Q CB -0.385 28.358 28.738 0.009 0.000 0.902 97 Q HN 0.592 nan 8.270 nan 0.000 0.421 98 A N 0.960 123.786 122.820 0.011 0.000 1.865 98 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 98 A C 2.031 179.621 177.584 0.010 0.000 1.191 98 A CA 1.688 53.731 52.037 0.009 0.000 0.623 98 A CB -0.828 18.178 19.000 0.010 0.000 0.826 98 A HN 0.508 nan 8.150 nan 0.000 0.444 99 I N -0.366 120.211 120.570 0.012 0.000 2.179 99 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 99 I C 2.363 178.486 176.117 0.011 0.000 1.088 99 I CA 1.431 62.738 61.300 0.011 0.000 1.357 99 I CB -0.443 37.565 38.000 0.013 0.000 1.051 99 I HN 0.306 nan 8.210 nan 0.000 0.409 100 I N 0.445 121.023 120.570 0.013 0.000 2.208 100 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 100 I C 2.605 178.728 176.117 0.010 0.000 1.097 100 I CA 1.642 62.949 61.300 0.012 0.000 1.363 100 I CB -0.644 37.364 38.000 0.013 0.000 1.051 100 I HN 0.274 nan 8.210 nan 0.000 0.413 101 T N 0.195 114.754 114.554 0.009 0.000 2.622 101 T HA -0.168 4.180 4.350 -0.003 0.000 0.266 101 T C 1.838 176.542 174.700 0.006 0.000 1.047 101 T CA 1.326 63.430 62.100 0.007 0.000 1.159 101 T CB -0.191 68.681 68.868 0.006 0.000 0.863 101 T HN 0.275 nan 8.240 nan 0.000 0.422 102 E N 0.686 120.889 120.200 0.006 0.000 2.106 102 E HA -0.027 4.321 4.350 -0.003 0.000 0.192 102 E C 2.522 179.125 176.600 0.006 0.000 0.984 102 E CA 1.064 57.467 56.400 0.005 0.000 0.806 102 E CB -0.898 28.805 29.700 0.005 0.000 0.750 102 E HN 0.570 nan 8.360 nan 0.000 0.458 103 G N 1.338 110.142 108.800 0.007 0.000 2.421 103 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.216 103 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.216 103 G C 1.723 176.627 174.900 0.007 0.000 1.171 103 G CA 0.553 45.657 45.100 0.007 0.000 0.775 103 G HN 0.194 nan 8.290 nan 0.000 0.543 104 L N -0.168 121.059 121.223 0.007 0.000 2.141 104 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 104 L C 2.951 179.824 176.870 0.005 0.000 1.094 104 L CA 1.010 55.853 54.840 0.006 0.000 0.763 104 L CB -0.333 41.730 42.059 0.006 0.000 0.908 104 L HN 0.203 nan 8.230 nan 0.000 0.437 105 K N 0.226 120.629 120.400 0.004 0.000 2.026 105 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 105 K C 2.262 178.863 176.600 0.003 0.000 1.048 105 K CA 1.498 57.787 56.287 0.003 0.000 0.929 105 K CB -0.224 32.278 32.500 0.003 0.000 0.713 105 K HN 0.275 nan 8.250 nan 0.000 0.439 106 A N 0.992 123.814 122.820 0.004 0.000 1.883 106 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 106 A C 2.348 179.934 177.584 0.004 0.000 1.186 106 A CA 1.700 53.739 52.037 0.004 0.000 0.624 106 A CB -0.785 18.218 19.000 0.004 0.000 0.822 106 A HN 0.106 nan 8.150 nan 0.000 0.444 107 V N -0.189 119.728 119.914 0.005 0.000 2.332 107 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 107 V C 3.022 179.119 176.094 0.005 0.000 1.055 107 V CA 2.020 64.324 62.300 0.006 0.000 1.038 107 V CB -1.230 30.598 31.823 0.008 0.000 0.651 107 V HN 0.634 nan 8.190 nan 0.000 0.450 108 A N -0.097 122.725 122.820 0.004 0.000 1.969 108 A HA 0.004 4.322 4.320 -0.003 0.000 0.218 108 A C 2.264 179.849 177.584 0.001 0.000 1.169 108 A CA 1.604 53.642 52.037 0.002 0.000 0.635 108 A CB -0.583 18.418 19.000 0.001 0.000 0.810 108 A HN 0.592 nan 8.150 nan 0.000 0.445 109 A N -1.673 121.148 122.820 0.002 0.000 2.239 109 A HA 0.380 4.698 4.320 -0.003 0.000 0.209 109 A C 1.760 179.344 177.584 0.001 0.000 1.171 109 A CA 1.288 53.325 52.037 0.001 0.000 0.768 109 A CB -0.983 18.018 19.000 0.001 0.000 0.790 109 A HN 1.878 nan 8.150 nan 0.000 0.478 110 G N -1.906 106.895 108.800 0.002 0.000 2.141 110 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.231 110 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.231 110 G C 0.147 175.048 174.900 0.002 0.000 0.984 110 G CA 0.240 45.342 45.100 0.002 0.000 0.660 110 G HN 0.394 nan 8.290 nan 0.000 0.525 111 M N 0.543 120.145 119.600 0.003 0.000 2.255 111 M HA 0.237 4.715 4.480 -0.003 0.000 0.336 111 M C 0.737 177.039 176.300 0.004 0.000 1.135 111 M CA -0.543 54.759 55.300 0.003 0.000 1.145 111 M CB 0.492 33.094 32.600 0.003 0.000 1.473 111 M HN 0.168 nan 8.290 nan 0.000 0.462 112 N N 2.514 121.216 118.700 0.004 0.000 2.452 112 N HA 0.082 4.820 4.740 -0.003 0.000 0.266 112 N C -2.118 173.396 175.510 0.007 0.000 1.175 112 N CA -1.189 51.864 53.050 0.006 0.000 0.945 112 N CB 1.199 39.689 38.487 0.005 0.000 1.063 112 N HN 0.288 nan 8.380 nan 0.000 0.472 113 P HA -0.144 nan 4.420 nan 0.000 0.214 113 P C 1.686 178.991 177.300 0.009 0.000 1.163 113 P CA 1.458 64.564 63.100 0.010 0.000 0.889 113 P CB 0.190 31.898 31.700 0.013 0.000 0.790 114 M N -0.853 118.752 119.600 0.009 0.000 2.149 114 M HA -0.142 4.336 4.480 -0.003 0.000 0.261 114 M C 1.483 177.786 176.300 0.006 0.000 1.064 114 M CA 1.644 56.948 55.300 0.008 0.000 1.102 114 M CB -1.724 30.881 32.600 0.008 0.000 1.369 114 M HN 0.008 nan 8.290 nan 0.000 0.408 115 D N 0.315 120.718 120.400 0.005 0.000 2.149 115 D HA -0.010 4.628 4.640 -0.003 0.000 0.201 115 D C 2.328 178.631 176.300 0.004 0.000 0.972 115 D CA 0.863 54.865 54.000 0.004 0.000 0.835 115 D CB -0.057 40.745 40.800 0.003 0.000 0.966 115 D HN 0.326 nan 8.370 nan 0.000 0.476 116 L N 0.926 122.152 121.223 0.005 0.000 2.042 116 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 116 L C 2.550 179.423 176.870 0.005 0.000 1.076 116 L CA 1.153 55.996 54.840 0.005 0.000 0.749 116 L CB -0.319 41.743 42.059 0.006 0.000 0.893 116 L HN -0.018 nan 8.230 nan 0.000 0.432 117 K N 0.450 120.853 120.400 0.005 0.000 2.025 117 K HA -0.230 4.089 4.320 -0.003 0.000 0.207 117 K C 2.350 178.952 176.600 0.002 0.000 1.049 117 K CA 1.384 57.674 56.287 0.005 0.000 0.933 117 K CB -0.054 32.450 32.500 0.006 0.000 0.714 117 K HN 0.067 nan 8.250 nan 0.000 0.438 118 R N -0.202 120.299 120.500 0.002 0.000 2.091 118 R HA -0.118 4.220 4.340 -0.003 0.000 0.238 118 R C 2.309 178.609 176.300 -0.000 0.000 1.136 118 R CA 1.806 57.906 56.100 0.000 0.000 0.959 118 R CB -0.561 29.739 30.300 0.001 0.000 0.856 118 R HN 0.440 nan 8.270 nan 0.000 0.437 119 G N 0.499 109.299 108.800 0.001 0.000 2.402 119 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.216 119 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.216 119 G C 1.424 176.324 174.900 0.000 0.000 1.162 119 G CA 0.753 45.853 45.100 0.001 0.000 0.777 119 G HN 0.259 nan 8.290 nan 0.000 0.539 120 I N 0.978 121.548 120.570 0.001 0.000 2.179 120 I HA -0.133 4.035 4.170 -0.003 0.000 0.242 120 I C 2.288 178.404 176.117 -0.003 0.000 1.088 120 I CA 1.179 62.479 61.300 0.001 0.000 1.357 120 I CB -0.177 37.825 38.000 0.003 0.000 1.051 120 I HN 0.043 nan 8.210 nan 0.000 0.409 121 D N 0.863 121.261 120.400 -0.004 0.000 2.117 121 D HA -0.220 4.418 4.640 -0.003 0.000 0.197 121 D C 2.056 178.351 176.300 -0.009 0.000 0.987 121 D CA 1.239 55.234 54.000 -0.009 0.000 0.829 121 D CB -0.229 40.566 40.800 -0.009 0.000 0.961 121 D HN 0.277 nan 8.370 nan 0.000 0.460 122 K N 0.707 121.103 120.400 -0.006 0.000 2.032 122 K HA -0.129 4.189 4.320 -0.003 0.000 0.209 122 K C 2.059 178.656 176.600 -0.005 0.000 1.048 122 K CA 1.383 57.667 56.287 -0.006 0.000 0.927 122 K CB -0.079 32.419 32.500 -0.003 0.000 0.712 122 K HN 0.022 nan 8.250 nan 0.000 0.441 123 A N 0.631 123.449 122.820 -0.003 0.000 1.883 123 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 123 A C 2.267 179.849 177.584 -0.004 0.000 1.186 123 A CA 1.921 53.957 52.037 -0.002 0.000 0.624 123 A CB -0.813 18.187 19.000 0.000 0.000 0.822 123 A HN 0.192 nan 8.150 nan 0.000 0.444 124 V N -0.236 119.674 119.914 -0.007 0.000 2.295 124 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 124 V C 2.761 178.845 176.094 -0.016 0.000 1.049 124 V CA 2.519 64.812 62.300 -0.012 0.000 1.024 124 V CB -1.374 30.438 31.823 -0.019 0.000 0.648 124 V HN 0.633 nan 8.190 nan 0.000 0.447 125 T N 0.542 115.086 114.554 -0.017 0.000 2.684 125 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 125 T C 2.065 176.758 174.700 -0.012 0.000 1.036 125 T CA 1.821 63.910 62.100 -0.018 0.000 1.148 125 T CB -0.520 68.338 68.868 -0.015 0.000 0.863 125 T HN 0.585 nan 8.240 nan 0.000 0.436 126 A N 1.464 124.279 122.820 -0.007 0.000 1.902 126 A HA 0.127 4.446 4.320 -0.003 0.000 0.217 126 A C 2.666 180.249 177.584 -0.002 0.000 1.181 126 A CA 1.916 53.951 52.037 -0.004 0.000 0.623 126 A CB -1.150 17.849 19.000 -0.001 0.000 0.818 126 A HN 0.524 nan 8.150 nan 0.000 0.443 127 A N -0.639 122.180 122.820 -0.003 0.000 1.933 127 A HA 0.001 4.319 4.320 -0.003 0.000 0.218 127 A C 2.190 179.773 177.584 -0.002 0.000 1.175 127 A CA 1.771 53.807 52.037 -0.000 0.000 0.628 127 A CB -0.833 18.167 19.000 -0.000 0.000 0.814 127 A HN 0.405 nan 8.150 nan 0.000 0.444 128 V N 0.189 120.098 119.914 -0.008 0.000 2.427 128 V HA -0.174 3.944 4.120 -0.003 0.000 0.248 128 V C 2.514 178.605 176.094 -0.006 0.000 1.051 128 V CA 2.001 64.295 62.300 -0.011 0.000 1.048 128 V CB -0.640 31.170 31.823 -0.021 0.000 0.666 128 V HN 0.493 nan 8.190 nan 0.000 0.456 129 E N 0.002 120.199 120.200 -0.005 0.000 2.046 129 E HA -0.196 4.152 4.350 -0.003 0.000 0.190 129 E C 2.196 178.797 176.600 0.003 0.000 0.982 129 E CA 0.980 57.379 56.400 -0.001 0.000 0.800 129 E CB -0.328 29.371 29.700 -0.001 0.000 0.756 129 E HN 0.536 nan 8.360 nan 0.000 0.449 130 E N 0.506 120.709 120.200 0.004 0.000 2.209 130 E HA -0.137 4.211 4.350 -0.003 0.000 0.196 130 E C 1.777 178.383 176.600 0.010 0.000 0.993 130 E CA 0.294 56.699 56.400 0.008 0.000 0.819 130 E CB -0.167 29.539 29.700 0.009 0.000 0.745 130 E HN 0.047 nan 8.360 nan 0.000 0.477 131 L N 0.381 121.609 121.223 0.008 0.000 2.109 131 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 131 L C 1.704 178.579 176.870 0.009 0.000 1.086 131 L CA 1.663 56.508 54.840 0.009 0.000 0.760 131 L CB -0.224 41.839 42.059 0.006 0.000 0.910 131 L HN -0.006 nan 8.230 nan 0.000 0.437 132 K N -1.087 119.317 120.400 0.006 0.000 2.097 132 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 132 K C 2.081 178.686 176.600 0.009 0.000 1.050 132 K CA 1.114 57.405 56.287 0.007 0.000 0.938 132 K CB -0.235 32.267 32.500 0.004 0.000 0.718 132 K HN 0.342 nan 8.250 nan 0.000 0.442 133 A N 1.708 124.534 122.820 0.010 0.000 1.873 133 A HA -0.129 4.189 4.320 -0.003 0.000 0.215 133 A C 2.022 179.615 177.584 0.015 0.000 1.186 133 A CA 0.974 53.018 52.037 0.011 0.000 0.616 133 A CB -0.557 18.449 19.000 0.011 0.000 0.823 133 A HN 0.219 nan 8.150 nan 0.000 0.442 134 L N 0.293 121.526 121.223 0.017 0.000 2.191 134 L HA -0.027 4.312 4.340 -0.003 0.000 0.212 134 L C 1.292 178.174 176.870 0.020 0.000 1.103 134 L CA 1.499 56.352 54.840 0.022 0.000 0.769 134 L CB -1.138 40.935 42.059 0.024 0.000 0.908 134 L HN 0.395 nan 8.230 nan 0.000 0.438 135 S N -0.375 115.335 115.700 0.016 0.000 2.552 135 S HA 0.126 4.594 4.470 -0.003 0.000 0.289 135 S C -0.158 174.451 174.600 0.015 0.000 1.304 135 S CA -0.366 57.843 58.200 0.015 0.000 1.063 135 S CB 0.562 63.770 63.200 0.013 0.000 0.848 135 S HN 0.092 nan 8.310 nan 0.000 0.499 136 V N 8.118 128.041 119.914 0.015 0.000 2.459 136 V HA 0.420 4.538 4.120 -0.003 0.000 0.295 136 V C -2.097 174.004 176.094 0.012 0.000 1.029 136 V CA -1.908 60.400 62.300 0.014 0.000 0.874 136 V CB 1.584 33.416 31.823 0.015 0.000 0.985 136 V HN 0.776 nan 8.190 nan 0.000 0.438 137 P HA 0.156 nan 4.420 nan 0.000 0.269 137 P C -0.764 176.542 177.300 0.010 0.000 1.215 137 P CA -0.188 62.918 63.100 0.010 0.000 0.780 137 P CB 0.453 32.159 31.700 0.010 0.000 0.898 138 C N 2.728 122.034 119.300 0.010 0.000 2.978 138 C HA 0.458 4.917 4.460 -0.003 0.000 0.274 138 C C 1.037 176.032 174.990 0.008 0.000 1.087 138 C CA 0.154 59.177 59.018 0.009 0.000 1.453 138 C CB -1.317 26.429 27.740 0.010 0.000 1.838 138 C HN 0.574 nan 8.230 nan 0.000 0.470 139 S N 1.513 117.217 115.700 0.007 0.000 2.979 139 S HA 0.129 4.597 4.470 -0.003 0.000 0.243 139 S C 0.257 174.860 174.600 0.006 0.000 1.036 139 S CA 0.067 58.271 58.200 0.007 0.000 0.846 139 S CB -0.179 63.025 63.200 0.007 0.000 0.806 139 S HN 0.934 nan 8.310 nan 0.000 0.568 140 D N 2.702 123.105 120.400 0.005 0.000 2.443 140 D HA 0.024 4.662 4.640 -0.003 0.000 0.239 140 D C 0.952 177.254 176.300 0.003 0.000 1.136 140 D CA 0.457 54.459 54.000 0.004 0.000 0.879 140 D CB 0.902 41.705 40.800 0.004 0.000 1.195 140 D HN 0.276 nan 8.370 nan 0.000 0.443 141 S N 1.474 117.176 115.700 0.002 0.000 2.500 141 S HA -0.240 4.228 4.470 -0.003 0.000 0.239 141 S C 1.534 176.135 174.600 0.001 0.000 0.989 141 S CA 0.848 59.049 58.200 0.001 0.000 0.951 141 S CB -0.293 62.907 63.200 0.000 0.000 0.759 141 S HN 0.661 nan 8.310 nan 0.000 0.523 142 K N 1.451 121.852 120.400 0.001 0.000 2.103 142 K HA 0.086 4.404 4.320 -0.003 0.000 0.204 142 K C 2.247 178.847 176.600 0.001 0.000 1.052 142 K CA 0.988 57.276 56.287 0.001 0.000 0.945 142 K CB -0.500 32.001 32.500 0.002 0.000 0.722 142 K HN 0.438 nan 8.250 nan 0.000 0.443 143 A N 1.480 124.301 122.820 0.002 0.000 1.897 143 A HA -0.043 4.275 4.320 -0.003 0.000 0.215 143 A C 2.036 179.622 177.584 0.003 0.000 1.181 143 A CA 0.983 53.022 52.037 0.003 0.000 0.620 143 A CB -0.485 18.518 19.000 0.005 0.000 0.821 143 A HN 0.303 nan 8.150 nan 0.000 0.443 144 I N 0.040 120.611 120.570 0.002 0.000 2.248 144 I HA -0.341 3.827 4.170 -0.003 0.000 0.248 144 I C 2.916 179.033 176.117 -0.001 0.000 1.107 144 I CA 1.158 62.459 61.300 0.001 0.000 1.373 144 I CB -0.381 37.620 38.000 0.001 0.000 1.055 144 I HN 0.386 nan 8.210 nan 0.000 0.418 145 A N 0.460 123.279 122.820 -0.002 0.000 1.873 145 A HA -0.228 4.090 4.320 -0.003 0.000 0.215 145 A C 2.269 179.850 177.584 -0.004 0.000 1.186 145 A CA 1.396 53.431 52.037 -0.004 0.000 0.616 145 A CB -0.598 18.400 19.000 -0.003 0.000 0.823 145 A HN 0.469 nan 8.150 nan 0.000 0.442 146 Q N -0.314 119.484 119.800 -0.002 0.000 2.061 146 Q HA -0.145 4.193 4.340 -0.003 0.000 0.204 146 Q C 2.158 178.157 176.000 -0.002 0.000 0.984 146 Q CA 1.791 57.592 55.803 -0.002 0.000 0.846 146 Q CB -0.545 28.192 28.738 -0.000 0.000 0.902 146 Q HN 0.468 nan 8.270 nan 0.000 0.421 147 V N 0.928 120.842 119.914 -0.000 0.000 2.255 147 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 147 V C 2.330 178.423 176.094 -0.001 0.000 1.051 147 V CA 2.094 64.394 62.300 0.001 0.000 1.018 147 V CB -1.349 30.477 31.823 0.004 0.000 0.641 147 V HN 0.582 nan 8.190 nan 0.000 0.445 148 G N -0.648 108.150 108.800 -0.004 0.000 2.442 148 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.219 148 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.219 148 G C 1.674 176.568 174.900 -0.009 0.000 1.141 148 G CA 1.625 46.720 45.100 -0.008 0.000 0.763 148 G HN 0.490 nan 8.290 nan 0.000 0.554 149 T N 1.175 115.724 114.554 -0.008 0.000 2.777 149 T HA 0.008 4.356 4.350 -0.003 0.000 0.266 149 T C 2.382 177.077 174.700 -0.009 0.000 1.040 149 T CA 0.827 62.922 62.100 -0.009 0.000 1.141 149 T CB -0.101 68.763 68.868 -0.008 0.000 0.868 149 T HN 0.267 nan 8.240 nan 0.000 0.444 150 I N 1.230 121.796 120.570 -0.007 0.000 2.252 150 I HA -0.136 4.032 4.170 -0.003 0.000 0.245 150 I C 2.559 178.671 176.117 -0.007 0.000 1.102 150 I CA 0.928 62.223 61.300 -0.008 0.000 1.385 150 I CB -0.331 37.664 38.000 -0.007 0.000 1.064 150 I HN 0.186 nan 8.210 nan 0.000 0.414 151 S N 0.994 116.691 115.700 -0.004 0.000 2.402 151 S HA -0.036 4.433 4.470 -0.003 0.000 0.229 151 S C 1.964 176.560 174.600 -0.005 0.000 1.021 151 S CA 1.063 59.261 58.200 -0.002 0.000 0.974 151 S CB -0.233 62.969 63.200 0.002 0.000 0.800 151 S HN 0.511 nan 8.310 nan 0.000 0.484 152 A N 1.229 124.043 122.820 -0.009 0.000 2.276 152 A HA 0.261 4.580 4.320 -0.003 0.000 0.212 152 A C 0.806 178.384 177.584 -0.010 0.000 1.230 152 A CA 0.282 52.312 52.037 -0.012 0.000 0.844 152 A CB -0.760 18.231 19.000 -0.014 0.000 0.860 152 A HN 0.501 nan 8.150 nan 0.000 0.486 153 N N -1.436 117.258 118.700 -0.010 0.000 2.816 153 N HA -0.207 4.531 4.740 -0.003 0.000 0.247 153 N C 0.163 175.666 175.510 -0.011 0.000 1.100 153 N CA 1.071 54.114 53.050 -0.011 0.000 0.687 153 N CB -1.858 36.623 38.487 -0.010 0.000 1.003 153 N HN 0.437 nan 8.380 nan 0.000 0.554 154 S N -1.552 114.141 115.700 -0.011 0.000 3.482 154 S HA -0.211 4.257 4.470 -0.003 0.000 0.294 154 S C -0.485 174.109 174.600 -0.010 0.000 1.244 154 S CA 0.750 58.943 58.200 -0.011 0.000 0.911 154 S CB -1.070 62.122 63.200 -0.012 0.000 1.070 154 S HN 0.723 nan 8.310 nan 0.000 0.614 155 D N 1.297 121.691 120.400 -0.010 0.000 2.441 155 D HA 0.284 4.922 4.640 -0.003 0.000 0.221 155 D C 1.054 177.348 176.300 -0.010 0.000 1.156 155 D CA -0.288 53.706 54.000 -0.010 0.000 0.896 155 D CB 0.558 41.352 40.800 -0.011 0.000 1.028 155 D HN 0.462 nan 8.370 nan 0.000 0.509 156 E N 1.146 121.341 120.200 -0.009 0.000 2.209 156 E HA -0.160 4.189 4.350 -0.003 0.000 0.196 156 E C 1.501 178.095 176.600 -0.009 0.000 0.993 156 E CA 1.237 57.632 56.400 -0.008 0.000 0.819 156 E CB 0.272 29.968 29.700 -0.007 0.000 0.745 156 E HN 0.482 nan 8.360 nan 0.000 0.477 157 T N 0.619 115.168 114.554 -0.009 0.000 2.684 157 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 157 T C 2.101 176.794 174.700 -0.012 0.000 1.036 157 T CA 1.401 63.495 62.100 -0.010 0.000 1.148 157 T CB -0.280 68.582 68.868 -0.010 0.000 0.863 157 T HN 0.012 nan 8.240 nan 0.000 0.436 158 V N 1.497 121.403 119.914 -0.014 0.000 2.343 158 V HA -0.096 4.023 4.120 -0.003 0.000 0.247 158 V C 2.898 178.982 176.094 -0.017 0.000 1.051 158 V CA 1.888 64.177 62.300 -0.018 0.000 1.036 158 V CB -1.513 30.299 31.823 -0.019 0.000 0.654 158 V HN 0.601 nan 8.190 nan 0.000 0.451 159 G N -0.214 108.578 108.800 -0.013 0.000 2.446 159 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.217 159 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.217 159 G C 1.631 176.524 174.900 -0.011 0.000 1.168 159 G CA 1.222 46.315 45.100 -0.011 0.000 0.771 159 G HN 0.499 nan 8.290 nan 0.000 0.551 160 K N -0.027 120.367 120.400 -0.010 0.000 1.991 160 K HA -0.021 4.297 4.320 -0.003 0.000 0.212 160 K C 2.570 179.164 176.600 -0.010 0.000 1.049 160 K CA 1.161 57.443 56.287 -0.009 0.000 0.932 160 K CB -0.404 32.091 32.500 -0.008 0.000 0.717 160 K HN 0.308 nan 8.250 nan 0.000 0.441 161 L N 1.046 122.261 121.223 -0.013 0.000 1.991 161 L HA -0.296 4.042 4.340 -0.003 0.000 0.221 161 L C 2.523 179.384 176.870 -0.016 0.000 1.079 161 L CA 1.812 56.643 54.840 -0.015 0.000 0.778 161 L CB -0.424 41.624 42.059 -0.018 0.000 0.893 161 L HN 0.337 nan 8.230 nan 0.000 0.437 162 I N -0.891 119.668 120.570 -0.019 0.000 2.208 162 I HA -0.325 3.843 4.170 -0.003 0.000 0.245 162 I C 2.719 178.828 176.117 -0.013 0.000 1.097 162 I CA 1.173 62.460 61.300 -0.020 0.000 1.363 162 I CB -0.524 37.462 38.000 -0.024 0.000 1.051 162 I HN 0.296 nan 8.210 nan 0.000 0.413 163 A N 0.770 123.584 122.820 -0.010 0.000 1.877 163 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 163 A C 2.213 179.794 177.584 -0.006 0.000 1.186 163 A CA 1.786 53.819 52.037 -0.007 0.000 0.620 163 A CB -0.631 18.366 19.000 -0.005 0.000 0.822 163 A HN 0.467 nan 8.150 nan 0.000 0.443 164 E N -0.123 120.072 120.200 -0.007 0.000 2.077 164 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 164 E C 2.303 178.899 176.600 -0.006 0.000 0.989 164 E CA 0.990 57.386 56.400 -0.006 0.000 0.800 164 E CB -0.338 29.358 29.700 -0.007 0.000 0.746 164 E HN 0.614 nan 8.360 nan 0.000 0.452 165 A N 1.339 124.153 122.820 -0.009 0.000 1.902 165 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 165 A C 2.179 179.759 177.584 -0.006 0.000 1.181 165 A CA 1.329 53.360 52.037 -0.009 0.000 0.623 165 A CB -0.428 18.564 19.000 -0.014 0.000 0.818 165 A HN 0.136 nan 8.150 nan 0.000 0.443 166 M N -1.006 118.591 119.600 -0.006 0.000 2.296 166 M HA -0.126 4.353 4.480 -0.003 0.000 0.265 166 M C 1.748 178.048 176.300 -0.001 0.000 1.064 166 M CA 1.700 56.998 55.300 -0.002 0.000 1.109 166 M CB -0.411 32.188 32.600 -0.001 0.000 1.396 166 M HN 0.502 nan 8.290 nan 0.000 0.430 167 D N 0.579 120.978 120.400 -0.002 0.000 2.144 167 D HA -0.130 4.508 4.640 -0.003 0.000 0.200 167 D C 2.021 178.320 176.300 -0.001 0.000 0.978 167 D CA 1.140 55.139 54.000 -0.001 0.000 0.833 167 D CB 0.256 41.055 40.800 -0.001 0.000 0.961 167 D HN -0.018 nan 8.370 nan 0.000 0.470 168 K N -0.041 120.358 120.400 -0.001 0.000 2.001 168 K HA -0.058 4.260 4.320 -0.003 0.000 0.208 168 K C 2.091 178.691 176.600 0.000 0.000 1.048 168 K CA 1.456 57.743 56.287 -0.001 0.000 0.932 168 K CB -0.487 32.012 32.500 -0.002 0.000 0.715 168 K HN 0.307 nan 8.250 nan 0.000 0.437 169 V N -3.115 116.799 119.914 0.001 0.000 3.650 169 V HA 0.341 4.459 4.120 -0.003 0.000 0.271 169 V C 0.767 176.863 176.094 0.004 0.000 1.281 169 V CA 0.379 62.681 62.300 0.003 0.000 1.120 169 V CB -0.361 31.465 31.823 0.004 0.000 0.856 169 V HN 0.386 nan 8.190 nan 0.000 0.443 170 G N 0.985 109.788 108.800 0.004 0.000 2.712 170 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.683 170 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.683 170 G C 0.130 175.034 174.900 0.006 0.000 1.320 170 G CA -0.065 45.038 45.100 0.005 0.000 0.847 170 G HN 0.154 nan 8.290 nan 0.000 0.553 171 K N 0.224 120.629 120.400 0.007 0.000 2.063 171 K HA -0.083 4.236 4.320 -0.003 0.000 0.208 171 K C 1.982 178.589 176.600 0.012 0.000 1.048 171 K CA 1.994 58.287 56.287 0.009 0.000 0.928 171 K CB -0.157 32.349 32.500 0.010 0.000 0.713 171 K HN 0.644 nan 8.250 nan 0.000 0.442 172 E N 0.509 120.717 120.200 0.012 0.000 2.489 172 E HA 0.052 4.400 4.350 -0.003 0.000 0.193 172 E C 1.045 177.654 176.600 0.015 0.000 1.057 172 E CA -0.000 56.408 56.400 0.014 0.000 0.866 172 E CB -0.168 29.540 29.700 0.014 0.000 0.916 172 E HN 0.232 nan 8.360 nan 0.000 0.500 173 G N 0.907 109.714 108.800 0.012 0.000 2.667 173 G HA2 0.216 4.174 3.960 -0.003 0.000 0.250 173 G HA3 0.216 4.174 3.960 -0.003 0.000 0.250 173 G C -0.020 174.888 174.900 0.013 0.000 1.212 173 G CA -0.455 44.652 45.100 0.012 0.000 0.874 173 G HN -0.001 nan 8.290 nan 0.000 0.561 174 V N 1.155 121.077 119.914 0.013 0.000 2.370 174 V HA 0.354 4.472 4.120 -0.003 0.000 0.279 174 V C 0.200 176.298 176.094 0.007 0.000 1.029 174 V CA -0.234 62.074 62.300 0.014 0.000 0.870 174 V CB 0.861 32.695 31.823 0.017 0.000 0.984 174 V HN 0.453 nan 8.190 nan 0.000 0.451 175 I N 4.112 124.685 120.570 0.004 0.000 2.433 175 I HA 0.516 4.685 4.170 -0.003 0.000 0.292 175 I C 0.165 176.275 176.117 -0.012 0.000 1.001 175 I CA -0.117 61.179 61.300 -0.007 0.000 1.119 175 I CB 2.211 40.202 38.000 -0.015 0.000 1.289 175 I HN 0.508 nan 8.210 nan 0.000 0.438 176 T N 4.921 119.466 114.554 -0.014 0.000 2.932 176 T HA 0.640 4.989 4.350 -0.003 0.000 0.289 176 T C -0.603 174.082 174.700 -0.025 0.000 1.039 176 T CA -0.524 61.566 62.100 -0.016 0.000 1.024 176 T CB 2.489 71.353 68.868 -0.008 0.000 1.090 176 T HN 0.206 nan 8.240 nan 0.000 0.496 177 V N 2.339 122.237 119.914 -0.027 0.000 2.638 177 V HA 0.550 4.668 4.120 -0.003 0.000 0.306 177 V C -0.508 175.575 176.094 -0.018 0.000 1.052 177 V CA -0.773 61.510 62.300 -0.029 0.000 0.885 177 V CB 1.876 33.671 31.823 -0.046 0.000 0.999 177 V HN 0.905 nan 8.190 nan 0.000 0.424 178 E N 1.752 121.943 120.200 -0.016 0.000 2.433 178 E HA 0.429 4.778 4.350 -0.003 0.000 0.273 178 E C -1.525 175.068 176.600 -0.011 0.000 0.950 178 E CA -1.095 55.298 56.400 -0.011 0.000 0.796 178 E CB 1.801 31.495 29.700 -0.010 0.000 1.330 178 E HN 0.589 nan 8.360 nan 0.000 0.455 179 D N 0.802 121.197 120.400 -0.008 0.000 2.423 179 D HA 0.144 4.782 4.640 -0.003 0.000 0.238 179 D C 0.081 176.376 176.300 -0.009 0.000 1.142 179 D CA 0.399 54.395 54.000 -0.008 0.000 0.884 179 D CB 0.943 41.740 40.800 -0.006 0.000 1.199 179 D HN 0.478 nan 8.370 nan 0.000 0.438 180 G N -0.515 108.280 108.800 -0.008 0.000 2.476 180 G HA2 0.257 4.216 3.960 -0.003 0.000 0.286 180 G HA3 0.257 4.216 3.960 -0.003 0.000 0.286 180 G C 1.125 176.021 174.900 -0.007 0.000 1.177 180 G CA -0.312 44.783 45.100 -0.008 0.000 0.870 180 G HN 0.441 nan 8.290 nan 0.000 0.528 181 T N -1.745 112.805 114.554 -0.007 0.000 3.023 181 T HA 0.396 4.745 4.350 -0.003 0.000 0.266 181 T C 1.208 175.905 174.700 -0.006 0.000 1.093 181 T CA 1.085 63.181 62.100 -0.007 0.000 1.129 181 T CB 0.037 68.901 68.868 -0.007 0.000 0.899 181 T HN 1.318 nan 8.240 nan 0.000 0.491 182 G N 0.488 109.284 108.800 -0.006 0.000 2.474 182 G HA2 0.425 4.383 3.960 -0.003 0.000 0.234 182 G HA3 0.425 4.383 3.960 -0.003 0.000 0.234 182 G C -1.779 173.117 174.900 -0.006 0.000 1.204 182 G CA -0.547 44.550 45.100 -0.005 0.000 0.939 182 G HN 0.311 nan 8.290 nan 0.000 0.491 183 L N 0.852 122.072 121.223 -0.005 0.000 2.397 183 L HA 0.624 4.962 4.340 -0.003 0.000 0.271 183 L C -0.261 176.605 176.870 -0.006 0.000 1.148 183 L CA 0.582 55.419 54.840 -0.005 0.000 0.825 183 L CB 0.349 42.405 42.059 -0.005 0.000 1.117 183 L HN 0.902 nan 8.230 nan 0.000 0.456 184 Q N 2.904 122.700 119.800 -0.006 0.000 2.710 184 Q HA -0.086 4.252 4.340 -0.003 0.000 0.178 184 Q C -1.226 174.770 176.000 -0.007 0.000 1.358 184 Q CA 0.087 55.886 55.803 -0.007 0.000 0.379 184 Q CB -0.100 28.634 28.738 -0.006 0.000 0.558 184 Q HN 0.718 nan 8.270 nan 0.000 0.321 185 D N 2.562 122.958 120.400 -0.008 0.000 2.363 185 D HA 0.247 4.885 4.640 -0.003 0.000 0.240 185 D C 0.029 176.324 176.300 -0.009 0.000 1.236 185 D CA 0.335 54.329 54.000 -0.009 0.000 0.927 185 D CB 0.678 41.472 40.800 -0.011 0.000 1.150 185 D HN 0.353 nan 8.370 nan 0.000 0.458 186 E N -0.495 119.699 120.200 -0.010 0.000 2.343 186 E HA 0.489 4.837 4.350 -0.003 0.000 0.278 186 E C -1.337 175.258 176.600 -0.010 0.000 0.910 186 E CA -0.766 55.629 56.400 -0.009 0.000 0.757 186 E CB 2.473 32.168 29.700 -0.008 0.000 1.218 186 E HN 0.085 nan 8.360 nan 0.000 0.435 187 L N 3.044 124.262 121.223 -0.009 0.000 2.431 187 L HA 0.597 4.936 4.340 -0.003 0.000 0.266 187 L C -2.138 174.728 176.870 -0.007 0.000 0.978 187 L CA -0.259 54.576 54.840 -0.009 0.000 0.822 187 L CB 1.788 43.842 42.059 -0.009 0.000 1.310 187 L HN 0.585 nan 8.230 nan 0.000 0.409 188 D N 3.706 124.102 120.400 -0.007 0.000 2.746 188 D HA 0.217 4.855 4.640 -0.003 0.000 0.211 188 D C -1.245 175.052 176.300 -0.004 0.000 1.242 188 D CA -0.404 53.593 54.000 -0.005 0.000 0.790 188 D CB 1.384 42.181 40.800 -0.005 0.000 1.744 188 D HN 0.303 nan 8.370 nan 0.000 0.520 189 V N 0.930 120.843 119.914 -0.003 0.000 2.432 189 V HA 0.452 4.570 4.120 -0.003 0.000 0.271 189 V C 0.974 177.068 176.094 -0.001 0.000 1.046 189 V CA -0.536 61.763 62.300 -0.001 0.000 0.945 189 V CB 0.801 32.624 31.823 -0.000 0.000 0.992 189 V HN 0.575 nan 8.190 nan 0.000 0.471 190 V N 1.875 121.789 119.914 -0.000 0.000 3.103 190 V HA 0.689 4.807 4.120 -0.003 0.000 0.318 190 V C -0.082 176.014 176.094 0.003 0.000 1.114 190 V CA -1.081 61.219 62.300 0.000 0.000 1.020 190 V CB 2.007 33.829 31.823 -0.002 0.000 1.085 190 V HN 0.664 nan 8.190 nan 0.000 0.446 191 E N 1.406 121.607 120.200 0.003 0.000 2.417 191 E HA 0.543 4.891 4.350 -0.003 0.000 0.261 191 E C 0.265 176.872 176.600 0.011 0.000 1.000 191 E CA 1.150 57.553 56.400 0.006 0.000 0.919 191 E CB 0.674 30.377 29.700 0.004 0.000 0.955 191 E HN 1.242 nan 8.360 nan 0.000 0.455 192 G N 1.341 110.151 108.800 0.017 0.000 2.506 192 G HA2 0.545 4.503 3.960 -0.003 0.000 0.292 192 G HA3 0.545 4.503 3.960 -0.003 0.000 0.292 192 G C -1.239 173.685 174.900 0.039 0.000 1.425 192 G CA -0.642 44.474 45.100 0.027 0.000 0.788 192 G HN 0.404 nan 8.290 nan 0.000 0.490 193 M N -0.331 119.306 119.600 0.062 0.000 2.773 193 M HA 0.673 5.152 4.480 -0.003 0.000 0.270 193 M C -2.262 174.112 176.300 0.123 0.000 1.238 193 M CA -0.724 54.629 55.300 0.089 0.000 0.832 193 M CB 2.519 35.178 32.600 0.099 0.000 1.672 193 M HN 0.765 nan 8.290 nan 0.000 0.480 194 Q N 2.701 122.590 119.800 0.148 0.000 2.281 194 Q HA 0.553 4.891 4.340 -0.003 0.000 0.263 194 Q C -2.282 173.834 176.000 0.193 0.000 0.989 194 Q CA -0.661 55.210 55.803 0.112 0.000 0.852 194 Q CB 1.877 30.628 28.738 0.021 0.000 1.337 194 Q HN 0.582 nan 8.270 nan 0.000 0.418 195 F N 0.102 120.053 119.950 0.003 0.000 2.598 195 F HA 0.570 5.095 4.527 -0.004 0.000 0.327 195 F C -0.378 175.422 175.800 0.000 0.000 1.057 195 F CA -1.349 56.653 58.000 0.004 0.000 0.957 195 F CB 0.940 39.943 39.000 0.005 0.000 1.278 195 F HN 0.314 nan 8.300 nan 0.000 0.484 196 D N 3.075 123.538 120.400 0.105 0.000 2.608 196 D HA 0.173 4.811 4.640 -0.003 0.000 0.224 196 D C -0.229 176.072 176.300 0.003 0.000 1.123 196 D CA 0.260 54.263 54.000 0.005 0.000 1.030 196 D CB -0.099 40.727 40.800 0.044 0.000 1.093 196 D HN 0.284 nan 8.370 nan 0.000 0.497 197 R N 0.403 120.818 120.500 -0.142 0.000 2.548 197 R HA 0.507 4.845 4.340 -0.003 0.000 0.280 197 R C 0.253 176.427 176.300 -0.211 0.000 1.061 197 R CA -0.707 55.340 56.100 -0.088 0.000 0.915 197 R CB 2.147 32.513 30.300 0.109 0.000 1.210 197 R HN 0.252 nan 8.270 nan 0.000 0.442 198 G N 0.991 109.676 108.800 -0.192 0.000 2.642 198 G HA2 0.430 4.389 3.960 -0.003 0.000 0.291 198 G HA3 0.430 4.389 3.960 -0.003 0.000 0.291 198 G C -0.725 174.050 174.900 -0.208 0.000 1.345 198 G CA -0.525 44.385 45.100 -0.317 0.000 1.043 198 G HN 0.450 nan 8.290 nan 0.000 0.528 199 Y N -0.920 119.402 120.300 0.035 0.000 2.511 199 Y HA 0.341 4.889 4.550 -0.003 0.000 0.332 199 Y C 1.142 177.140 175.900 0.164 0.000 1.177 199 Y CA -1.201 56.968 58.100 0.115 0.000 1.422 199 Y CB 0.420 39.004 38.460 0.206 0.000 1.271 199 Y HN 0.169 nan 8.280 nan 0.000 0.550 200 L N 2.701 124.161 121.223 0.396 0.000 2.711 200 L HA 0.048 4.387 4.340 -0.003 0.000 0.242 200 L C 0.508 177.627 176.870 0.415 0.000 1.153 200 L CA 0.918 55.961 54.840 0.338 0.000 0.898 200 L CB -0.630 41.594 42.059 0.274 0.000 1.044 200 L HN 0.864 nan 8.230 nan 0.000 0.437 201 S N -2.336 113.692 115.700 0.547 0.000 2.756 201 S HA 0.245 4.713 4.470 -0.003 0.000 0.295 201 S C -2.701 171.928 174.600 0.048 0.000 0.945 201 S CA -1.001 57.365 58.200 0.277 0.000 0.838 201 S CB 1.076 64.325 63.200 0.082 0.000 1.042 201 S HN -0.226 nan 8.310 nan 0.000 0.467 202 P HA 0.392 nan 4.420 nan 0.000 0.335 202 P C 0.225 177.227 177.300 -0.496 0.000 1.379 202 P CA 0.593 63.272 63.100 -0.702 0.000 0.794 202 P CB -0.025 31.267 31.700 -0.680 0.000 1.849 203 Y N -4.767 115.312 120.300 -0.368 0.000 2.902 203 Y HA -0.297 4.253 4.550 -0.000 0.000 0.486 203 Y C 1.831 177.584 175.900 -0.245 0.000 1.163 203 Y CA 1.477 59.389 58.100 -0.314 0.000 2.765 203 Y CB -3.046 35.175 38.460 -0.398 0.000 0.870 203 Y HN 0.106 nan 8.280 nan 0.000 0.536 204 F N 0.577 120.518 119.950 -0.014 0.000 2.408 204 F HA -0.016 4.509 4.527 -0.003 0.000 0.300 204 F C 1.417 177.179 175.800 -0.064 0.000 1.090 204 F CA 0.462 58.453 58.000 -0.016 0.000 1.427 204 F CB -0.539 38.465 39.000 0.005 0.000 1.070 204 F HN -0.021 nan 8.300 nan 0.000 0.549 205 I N 2.267 122.824 120.570 -0.020 0.000 2.662 205 I HA -0.126 4.042 4.170 -0.003 0.000 0.285 205 I C 0.697 176.812 176.117 -0.004 0.000 1.161 205 I CA 0.298 61.560 61.300 -0.063 0.000 1.415 205 I CB 0.218 38.100 38.000 -0.197 0.000 1.385 205 I HN 0.161 nan 8.210 nan 0.000 0.552 206 N N 4.684 123.398 118.700 0.023 0.000 2.181 206 N HA 0.038 4.776 4.740 -0.003 0.000 0.207 206 N C 0.047 175.568 175.510 0.017 0.000 1.182 206 N CA -0.049 53.017 53.050 0.027 0.000 0.893 206 N CB 0.451 38.963 38.487 0.041 0.000 1.032 206 N HN 0.287 nan 8.380 nan 0.000 0.513 207 K N 1.668 122.077 120.400 0.014 0.000 2.682 207 K HA 0.286 4.605 4.320 -0.003 0.000 0.189 207 K C -1.958 174.645 176.600 0.005 0.000 1.062 207 K CA -1.773 54.522 56.287 0.014 0.000 0.997 207 K CB 1.768 34.282 32.500 0.024 0.000 1.405 207 K HN 0.065 nan 8.250 nan 0.000 0.588 208 P HA -0.208 nan 4.420 nan 0.000 0.220 208 P C 0.351 177.646 177.300 -0.009 0.000 1.144 208 P CA 1.402 64.491 63.100 -0.019 0.000 0.800 208 P CB 0.558 32.246 31.700 -0.021 0.000 0.772 209 E N -0.071 120.130 120.200 0.002 0.000 2.047 209 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 209 E C 2.043 178.652 176.600 0.015 0.000 0.987 209 E CA 1.688 58.092 56.400 0.007 0.000 0.799 209 E CB -1.594 28.113 29.700 0.011 0.000 0.752 209 E HN 0.251 nan 8.360 nan 0.000 0.449 210 T N -0.852 113.717 114.554 0.024 0.000 3.043 210 T HA 0.157 4.505 4.350 -0.003 0.000 0.263 210 T C 1.452 176.175 174.700 0.039 0.000 1.094 210 T CA 0.628 62.752 62.100 0.040 0.000 1.127 210 T CB -0.147 68.751 68.868 0.050 0.000 0.905 210 T HN 0.428 nan 8.240 nan 0.000 0.490 211 G N 1.518 110.333 108.800 0.026 0.000 2.198 211 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.260 211 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.260 211 G C 0.117 175.065 174.900 0.080 0.000 1.025 211 G CA 0.122 45.237 45.100 0.025 0.000 0.769 211 G HN 0.948 nan 8.290 nan 0.000 0.507 212 A N -1.507 121.357 122.820 0.074 0.000 2.387 212 A HA 0.942 5.260 4.320 -0.003 0.000 0.298 212 A C -0.051 177.584 177.584 0.086 0.000 1.165 212 A CA -0.210 51.900 52.037 0.122 0.000 0.814 212 A CB 1.848 20.906 19.000 0.098 0.000 1.357 212 A HN 1.128 nan 8.150 nan 0.000 0.443 213 V N 0.633 120.617 119.914 0.117 0.000 2.532 213 V HA 0.550 4.669 4.120 -0.003 0.000 0.295 213 V C -0.075 176.055 176.094 0.060 0.000 1.041 213 V CA -0.316 62.039 62.300 0.091 0.000 0.926 213 V CB 1.393 33.289 31.823 0.122 0.000 0.992 213 V HN 0.903 nan 8.190 nan 0.000 0.457 214 E N 4.233 124.460 120.200 0.045 0.000 2.343 214 E HA 0.508 4.856 4.350 -0.003 0.000 0.260 214 E C -1.811 174.803 176.600 0.022 0.000 0.908 214 E CA -0.477 55.940 56.400 0.028 0.000 0.814 214 E CB 1.269 30.984 29.700 0.024 0.000 1.302 214 E HN 0.629 nan 8.360 nan 0.000 0.408 215 L N 3.481 124.712 121.223 0.014 0.000 2.322 215 L HA 0.533 4.871 4.340 -0.003 0.000 0.281 215 L C -0.099 176.766 176.870 -0.008 0.000 1.014 215 L CA -0.875 53.969 54.840 0.007 0.000 0.815 215 L CB 1.774 43.837 42.059 0.007 0.000 1.247 215 L HN 0.430 nan 8.230 nan 0.000 0.421 216 E N 1.396 121.587 120.200 -0.015 0.000 2.179 216 E HA 0.291 4.639 4.350 -0.003 0.000 0.275 216 E C -0.131 176.433 176.600 -0.061 0.000 0.945 216 E CA -0.631 55.750 56.400 -0.031 0.000 0.792 216 E CB 1.644 31.331 29.700 -0.022 0.000 1.125 216 E HN 0.616 nan 8.360 nan 0.000 0.397 217 S N 1.564 117.214 115.700 -0.083 0.000 3.549 217 S HA -0.128 4.341 4.470 -0.003 0.000 0.366 217 S C -2.036 172.426 174.600 -0.230 0.000 1.012 217 S CA 0.447 58.560 58.200 -0.145 0.000 1.141 217 S CB -1.407 61.710 63.200 -0.139 0.000 0.910 217 S HN 0.499 nan 8.310 nan 0.000 0.471 218 P HA 0.456 nan 4.420 nan 0.000 0.276 218 P C -0.145 177.016 177.300 -0.231 0.000 1.261 218 P CA -0.529 62.479 63.100 -0.154 0.000 0.800 218 P CB 0.485 32.164 31.700 -0.035 0.000 1.066 219 F N -0.060 119.893 119.950 0.005 0.000 2.399 219 F HA 0.434 4.959 4.527 -0.003 0.000 0.334 219 F C 0.782 176.584 175.800 0.004 0.000 1.097 219 F CA -0.416 57.587 58.000 0.004 0.000 1.076 219 F CB 0.812 39.814 39.000 0.003 0.000 1.162 219 F HN 0.026 nan 8.300 nan 0.000 0.495 220 I N 4.597 125.289 120.570 0.203 0.000 2.389 220 I HA 0.267 4.436 4.170 -0.003 0.000 0.288 220 I C -1.130 175.041 176.117 0.091 0.000 0.999 220 I CA -0.979 60.390 61.300 0.115 0.000 1.129 220 I CB 1.736 39.783 38.000 0.079 0.000 1.288 220 I HN 0.273 nan 8.210 nan 0.000 0.444 221 L N 8.251 129.512 121.223 0.063 0.000 2.257 221 L HA 0.459 4.797 4.340 -0.003 0.000 0.290 221 L C -0.863 176.020 176.870 0.021 0.000 1.044 221 L CA -0.014 54.847 54.840 0.035 0.000 0.810 221 L CB 0.702 42.774 42.059 0.022 0.000 1.193 221 L HN 0.463 nan 8.230 nan 0.000 0.425 222 L N 6.516 127.745 121.223 0.010 0.000 2.297 222 L HA 0.665 5.003 4.340 -0.003 0.000 0.277 222 L C -0.089 176.777 176.870 -0.008 0.000 1.040 222 L CA -0.420 54.416 54.840 -0.006 0.000 0.867 222 L CB 1.003 43.053 42.059 -0.016 0.000 1.244 222 L HN 0.787 nan 8.230 nan 0.000 0.433 223 A N 1.714 124.531 122.820 -0.005 0.000 2.291 223 A HA 0.370 4.688 4.320 -0.003 0.000 0.311 223 A C -0.530 177.052 177.584 -0.004 0.000 1.224 223 A CA -0.551 51.484 52.037 -0.003 0.000 0.821 223 A CB 0.842 19.844 19.000 0.004 0.000 1.172 223 A HN 0.657 nan 8.150 nan 0.000 0.494 224 D N 2.699 123.094 120.400 -0.008 0.000 2.508 224 D HA 0.449 5.087 4.640 -0.003 0.000 0.224 224 D C -0.156 176.145 176.300 0.002 0.000 1.171 224 D CA 0.303 54.299 54.000 -0.007 0.000 1.006 224 D CB -0.480 40.311 40.800 -0.014 0.000 1.073 224 D HN 0.634 nan 8.370 nan 0.000 0.513 225 K N 0.195 120.601 120.400 0.009 0.000 3.529 225 K HA 0.119 4.438 4.320 -0.003 0.000 0.412 225 K C -1.514 175.099 176.600 0.022 0.000 1.132 225 K CA -0.933 55.363 56.287 0.015 0.000 0.912 225 K CB -0.096 32.411 32.500 0.011 0.000 1.396 225 K HN -0.038 nan 8.250 nan 0.000 0.478 226 K N 1.171 121.586 120.400 0.026 0.000 2.237 226 K HA 0.439 4.757 4.320 -0.003 0.000 0.270 226 K C -0.323 176.294 176.600 0.029 0.000 1.015 226 K CA -0.369 55.936 56.287 0.031 0.000 0.949 226 K CB 0.526 33.046 32.500 0.033 0.000 0.976 226 K HN 0.452 nan 8.250 nan 0.000 0.472 227 I N 1.911 122.502 120.570 0.034 0.000 2.411 227 I HA 0.073 4.241 4.170 -0.003 0.000 0.284 227 I C 0.229 176.369 176.117 0.038 0.000 1.012 227 I CA -0.097 61.223 61.300 0.032 0.000 1.119 227 I CB 1.833 39.853 38.000 0.033 0.000 1.261 227 I HN 0.627 nan 8.210 nan 0.000 0.448 228 S N 3.568 119.287 115.700 0.032 0.000 2.549 228 S HA 0.250 4.718 4.470 -0.003 0.000 0.225 228 S C 0.352 174.968 174.600 0.028 0.000 1.039 228 S CA -0.181 58.038 58.200 0.032 0.000 0.942 228 S CB 0.215 63.432 63.200 0.027 0.000 0.881 228 S HN 0.583 nan 8.310 nan 0.000 0.503 229 N N 1.313 120.027 118.700 0.024 0.000 2.399 229 N HA 0.359 5.097 4.740 -0.003 0.000 0.280 229 N C -0.556 174.966 175.510 0.020 0.000 1.008 229 N CA -0.255 52.807 53.050 0.020 0.000 0.894 229 N CB 1.931 40.426 38.487 0.015 0.000 1.273 229 N HN 0.085 nan 8.380 nan 0.000 0.486 230 I N 1.808 122.391 120.570 0.022 0.000 3.555 230 I HA -0.021 4.147 4.170 -0.003 0.000 0.304 230 I C 2.017 178.143 176.117 0.014 0.000 1.246 230 I CA 0.396 61.709 61.300 0.022 0.000 1.220 230 I CB -0.045 37.971 38.000 0.026 0.000 1.001 230 I HN 0.388 nan 8.210 nan 0.000 0.513 231 R N 0.553 121.060 120.500 0.011 0.000 2.100 231 R HA -0.087 4.252 4.340 -0.003 0.000 0.220 231 R C 1.668 177.970 176.300 0.004 0.000 1.091 231 R CA 1.161 57.264 56.100 0.006 0.000 0.986 231 R CB 0.088 30.391 30.300 0.005 0.000 0.888 231 R HN 0.473 nan 8.270 nan 0.000 0.444 232 E N -0.151 120.052 120.200 0.005 0.000 2.285 232 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 232 E C 1.837 178.436 176.600 -0.001 0.000 0.997 232 E CA 0.608 57.009 56.400 0.002 0.000 0.845 232 E CB 0.136 29.839 29.700 0.004 0.000 0.782 232 E HN 0.251 nan 8.360 nan 0.000 0.491 233 M N 0.409 120.011 119.600 0.003 0.000 2.156 233 M HA -0.055 4.424 4.480 -0.003 0.000 0.264 233 M C 2.256 178.554 176.300 -0.004 0.000 1.067 233 M CA 1.093 56.394 55.300 0.002 0.000 1.131 233 M CB -0.815 31.793 32.600 0.012 0.000 1.368 233 M HN 0.167 nan 8.290 nan 0.000 0.416 234 L N 0.674 121.895 121.223 -0.002 0.000 1.997 234 L HA -0.277 4.061 4.340 -0.003 0.000 0.227 234 L C -0.220 176.641 176.870 -0.015 0.000 1.087 234 L CA 2.195 57.032 54.840 -0.006 0.000 0.797 234 L CB -2.772 39.284 42.059 -0.004 0.000 0.902 234 L HN 0.183 nan 8.230 nan 0.000 0.441 235 P HA -0.165 nan 4.420 nan 0.000 0.217 235 P C 1.699 178.974 177.300 -0.041 0.000 1.148 235 P CA 1.763 64.847 63.100 -0.027 0.000 0.834 235 P CB 0.030 31.716 31.700 -0.023 0.000 0.783 236 V N -0.580 119.309 119.914 -0.042 0.000 2.825 236 V HA -0.045 4.074 4.120 -0.003 0.000 0.246 236 V C 2.743 178.799 176.094 -0.064 0.000 1.068 236 V CA 0.767 63.029 62.300 -0.063 0.000 1.088 236 V CB -0.832 30.960 31.823 -0.052 0.000 0.733 236 V HN -0.002 nan 8.190 nan 0.000 0.468 237 L N -0.101 121.101 121.223 -0.034 0.000 2.201 237 L HA -0.134 4.204 4.340 -0.003 0.000 0.212 237 L C 2.488 179.344 176.870 -0.023 0.000 1.105 237 L CA 1.521 56.349 54.840 -0.019 0.000 0.775 237 L CB -0.311 41.748 42.059 -0.000 0.000 0.913 237 L HN 0.432 nan 8.230 nan 0.000 0.440 238 E N -0.090 120.092 120.200 -0.030 0.000 2.122 238 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 238 E C 2.274 178.846 176.600 -0.047 0.000 0.977 238 E CA 0.851 57.234 56.400 -0.027 0.000 0.820 238 E CB -0.087 29.600 29.700 -0.023 0.000 0.770 238 E HN 0.436 nan 8.360 nan 0.000 0.462 239 A N 1.038 123.812 122.820 -0.077 0.000 2.070 239 A HA -0.113 4.205 4.320 -0.003 0.000 0.220 239 A C 2.294 179.778 177.584 -0.167 0.000 1.159 239 A CA 0.980 52.945 52.037 -0.120 0.000 0.656 239 A CB -0.236 18.671 19.000 -0.154 0.000 0.800 239 A HN 0.111 nan 8.150 nan 0.000 0.453 240 V N -1.110 118.721 119.914 -0.139 0.000 3.354 240 V HA 0.020 4.138 4.120 -0.003 0.000 0.258 240 V C 2.724 178.828 176.094 0.016 0.000 1.159 240 V CA 1.101 63.344 62.300 -0.096 0.000 1.125 240 V CB -0.298 31.496 31.823 -0.049 0.000 0.774 240 V HN 0.568 nan 8.190 nan 0.000 0.464 241 A N -0.455 122.367 122.820 0.002 0.000 1.968 241 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 241 A C 1.397 178.997 177.584 0.028 0.000 1.169 241 A CA 0.861 52.911 52.037 0.022 0.000 0.638 241 A CB -0.122 18.884 19.000 0.011 0.000 0.812 241 A HN 0.465 nan 8.150 nan 0.000 0.446 242 K N -1.610 118.796 120.400 0.011 0.000 2.154 242 K HA 0.434 4.753 4.320 -0.003 0.000 0.264 242 K C 0.814 177.448 176.600 0.056 0.000 1.008 242 K CA 0.406 56.705 56.287 0.019 0.000 0.937 242 K CB 0.635 33.132 32.500 -0.005 0.000 1.002 242 K HN 0.658 nan 8.250 nan 0.000 0.469 243 A N 1.855 124.719 122.820 0.073 0.000 3.383 243 A HA -0.179 4.139 4.320 -0.003 0.000 0.264 243 A C 0.999 178.659 177.584 0.127 0.000 1.154 243 A CA 1.096 53.208 52.037 0.124 0.000 1.179 243 A CB -2.427 16.708 19.000 0.225 0.000 1.133 243 A HN 1.314 nan 8.150 nan 0.000 0.933 244 G N -0.619 108.240 108.800 0.098 0.000 2.424 244 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.294 244 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.294 244 G C -0.027 174.932 174.900 0.097 0.000 0.939 244 G CA 1.540 46.689 45.100 0.082 0.000 1.143 244 G HN 1.099 nan 8.290 nan 0.000 0.507 245 K N 0.494 120.992 120.400 0.163 0.000 2.267 245 K HA 0.535 4.853 4.320 -0.003 0.000 0.246 245 K C -2.132 174.568 176.600 0.165 0.000 0.954 245 K CA -2.038 54.337 56.287 0.147 0.000 0.824 245 K CB 2.653 35.247 32.500 0.157 0.000 1.167 245 K HN 0.085 nan 8.250 nan 0.000 0.431 246 P HA 0.184 nan 4.420 nan 0.000 0.275 246 P C -1.212 176.171 177.300 0.137 0.000 1.266 246 P CA -0.536 62.618 63.100 0.090 0.000 0.793 246 P CB 0.719 32.445 31.700 0.043 0.000 1.074 247 L N 0.756 122.039 121.223 0.099 0.000 2.464 247 L HA 0.521 4.859 4.340 -0.003 0.000 0.266 247 L C -1.567 175.324 176.870 0.035 0.000 0.965 247 L CA -0.944 53.959 54.840 0.106 0.000 0.833 247 L CB 1.718 43.837 42.059 0.100 0.000 1.296 247 L HN 0.157 nan 8.230 nan 0.000 0.405 248 L N 5.858 127.106 121.223 0.043 0.000 2.296 248 L HA 0.631 4.969 4.340 -0.003 0.000 0.286 248 L C -1.148 175.730 176.870 0.014 0.000 1.023 248 L CA -0.162 54.681 54.840 0.006 0.000 0.812 248 L CB 1.206 43.284 42.059 0.032 0.000 1.223 248 L HN 0.467 nan 8.230 nan 0.000 0.421 249 I N 7.315 127.872 120.570 -0.022 0.000 2.307 249 I HA 0.287 4.455 4.170 -0.003 0.000 0.289 249 I C -0.209 175.921 176.117 0.022 0.000 1.021 249 I CA -0.126 61.172 61.300 -0.003 0.000 1.224 249 I CB 0.964 38.951 38.000 -0.021 0.000 1.376 249 I HN 0.568 nan 8.210 nan 0.000 0.470 250 I N 6.157 126.750 120.570 0.038 0.000 2.442 250 I HA 0.479 4.647 4.170 -0.003 0.000 0.279 250 I C 0.384 176.514 176.117 0.021 0.000 1.081 250 I CA -0.158 61.173 61.300 0.051 0.000 1.197 250 I CB 0.951 38.975 38.000 0.041 0.000 1.394 250 I HN 0.599 nan 8.210 nan 0.000 0.488 251 A N 3.960 126.799 122.820 0.032 0.000 2.387 251 A HA 0.452 4.770 4.320 -0.003 0.000 0.298 251 A C 0.985 178.589 177.584 0.034 0.000 1.165 251 A CA -0.520 51.531 52.037 0.024 0.000 0.814 251 A CB 1.298 20.314 19.000 0.027 0.000 1.357 251 A HN 0.649 nan 8.150 nan 0.000 0.443 252 E N -0.740 119.479 120.200 0.030 0.000 2.097 252 E HA -0.170 4.179 4.350 -0.003 0.000 0.196 252 E C -0.376 176.257 176.600 0.055 0.000 1.000 252 E CA 1.797 58.221 56.400 0.041 0.000 0.804 252 E CB 0.134 29.856 29.700 0.037 0.000 0.740 252 E HN 0.602 nan 8.360 nan 0.000 0.454 253 D N -2.311 118.120 120.400 0.053 0.000 2.783 253 D HA 0.149 4.787 4.640 -0.003 0.000 0.253 253 D C -1.960 174.376 176.300 0.060 0.000 1.206 253 D CA -0.476 53.561 54.000 0.061 0.000 0.740 253 D CB 1.797 42.632 40.800 0.059 0.000 1.313 253 D HN -0.138 nan 8.370 nan 0.000 0.427 254 V N 2.346 122.304 119.914 0.074 0.000 2.409 254 V HA 0.474 4.592 4.120 -0.003 0.000 0.290 254 V C -0.228 175.918 176.094 0.085 0.000 1.017 254 V CA -0.614 61.733 62.300 0.079 0.000 0.841 254 V CB 1.515 33.395 31.823 0.095 0.000 1.003 254 V HN 0.406 nan 8.190 nan 0.000 0.426 255 E N 2.464 122.704 120.200 0.067 0.000 2.222 255 E HA 0.618 4.966 4.350 -0.003 0.000 0.267 255 E C 1.218 177.850 176.600 0.053 0.000 0.963 255 E CA -0.130 56.306 56.400 0.060 0.000 0.837 255 E CB 1.889 31.616 29.700 0.046 0.000 1.183 255 E HN 0.710 nan 8.360 nan 0.000 0.403 256 G N 2.103 110.930 108.800 0.046 0.000 3.181 256 G HA2 -0.490 3.468 3.960 -0.003 0.000 0.292 256 G HA3 -0.490 3.468 3.960 -0.003 0.000 0.292 256 G C 1.285 176.202 174.900 0.029 0.000 0.965 256 G CA 1.373 46.493 45.100 0.033 0.000 0.846 256 G HN 0.694 nan 8.290 nan 0.000 1.096 257 E N 1.039 121.253 120.200 0.024 0.000 2.082 257 E HA -0.272 4.076 4.350 -0.003 0.000 0.215 257 E C 3.026 179.643 176.600 0.028 0.000 1.048 257 E CA 2.513 58.925 56.400 0.020 0.000 0.869 257 E CB -0.891 28.819 29.700 0.017 0.000 0.773 257 E HN 0.661 nan 8.360 nan 0.000 0.466 258 A N 0.938 123.781 122.820 0.038 0.000 1.877 258 A HA -0.181 4.138 4.320 -0.003 0.000 0.216 258 A C 2.307 179.936 177.584 0.076 0.000 1.186 258 A CA 1.714 53.781 52.037 0.050 0.000 0.620 258 A CB -0.801 18.229 19.000 0.050 0.000 0.822 258 A HN 0.353 nan 8.150 nan 0.000 0.443 259 L N -0.093 121.183 121.223 0.089 0.000 2.012 259 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 259 L C 2.640 179.564 176.870 0.091 0.000 1.073 259 L CA 2.404 57.324 54.840 0.134 0.000 0.748 259 L CB -0.949 41.188 42.059 0.129 0.000 0.891 259 L HN 0.345 nan 8.230 nan 0.000 0.431 260 A N -1.658 121.182 122.820 0.034 0.000 1.902 260 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 260 A C 2.239 179.810 177.584 -0.022 0.000 1.181 260 A CA 2.227 54.252 52.037 -0.020 0.000 0.623 260 A CB -1.210 17.775 19.000 -0.025 0.000 0.818 260 A HN 0.537 nan 8.150 nan 0.000 0.443 261 T N 0.538 115.099 114.554 0.012 0.000 2.788 261 T HA -0.064 4.284 4.350 -0.003 0.000 0.268 261 T C 1.782 176.506 174.700 0.041 0.000 1.044 261 T CA 1.436 63.546 62.100 0.015 0.000 1.139 261 T CB -0.344 68.538 68.868 0.024 0.000 0.867 261 T HN 0.385 nan 8.240 nan 0.000 0.454 262 L N 0.628 121.908 121.223 0.095 0.000 2.044 262 L HA -0.026 4.313 4.340 -0.003 0.000 0.205 262 L C 2.652 179.631 176.870 0.182 0.000 1.075 262 L CA 0.784 55.734 54.840 0.184 0.000 0.747 262 L CB -0.777 41.461 42.059 0.299 0.000 0.903 262 L HN 0.107 nan 8.230 nan 0.000 0.435 263 V N -0.453 119.483 119.914 0.037 0.000 2.568 263 V HA -0.231 3.887 4.120 -0.003 0.000 0.253 263 V C 2.260 178.239 176.094 -0.191 0.000 1.072 263 V CA 1.274 63.423 62.300 -0.251 0.000 1.084 263 V CB -0.269 31.319 31.823 -0.393 0.000 0.676 263 V HN 0.198 nan 8.190 nan 0.000 0.469 264 V N -0.044 119.805 119.914 -0.108 0.000 2.326 264 V HA -0.157 3.961 4.120 -0.003 0.000 0.237 264 V C 2.037 178.110 176.094 -0.035 0.000 1.044 264 V CA 2.050 64.292 62.300 -0.097 0.000 1.035 264 V CB -0.848 30.928 31.823 -0.079 0.000 0.675 264 V HN 0.527 nan 8.190 nan 0.000 0.470 265 N N 0.635 119.336 118.700 0.001 0.000 2.096 265 N HA -0.260 4.478 4.740 -0.003 0.000 0.195 265 N C 1.844 177.378 175.510 0.040 0.000 1.017 265 N CA 2.102 55.165 53.050 0.022 0.000 0.870 265 N CB -0.221 38.287 38.487 0.035 0.000 1.024 265 N HN 0.717 nan 8.380 nan 0.000 0.434 266 T N -1.051 113.547 114.554 0.074 0.000 2.857 266 T HA -0.073 4.275 4.350 -0.003 0.000 0.266 266 T C 1.670 176.411 174.700 0.068 0.000 1.048 266 T CA 0.571 62.731 62.100 0.101 0.000 1.139 266 T CB -0.158 68.833 68.868 0.204 0.000 0.874 266 T HN 0.144 nan 8.240 nan 0.000 0.455 267 M N 0.321 119.937 119.600 0.028 0.000 2.686 267 M HA 0.226 4.704 4.480 -0.003 0.000 0.246 267 M C 1.565 177.865 176.300 -0.001 0.000 1.096 267 M CA 0.624 55.925 55.300 0.001 0.000 1.076 267 M CB -0.081 32.477 32.600 -0.069 0.000 1.504 267 M HN 0.122 nan 8.290 nan 0.000 0.524 268 R N -1.274 119.230 120.500 0.005 0.000 2.508 268 R HA 0.255 4.593 4.340 -0.003 0.000 0.300 268 R C 1.018 177.327 176.300 0.014 0.000 0.970 268 R CA 0.504 56.606 56.100 0.004 0.000 1.102 268 R CB 0.702 30.999 30.300 -0.004 0.000 1.246 268 R HN 0.521 nan 8.270 nan 0.000 0.539 269 G N 1.700 110.515 108.800 0.025 0.000 2.184 269 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.264 269 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.264 269 G C 0.392 175.309 174.900 0.030 0.000 0.975 269 G CA 0.067 45.184 45.100 0.029 0.000 0.642 269 G HN 0.315 nan 8.290 nan 0.000 0.536 270 I N 1.460 122.047 120.570 0.028 0.000 2.426 270 I HA 0.374 4.542 4.170 -0.003 0.000 0.282 270 I C 0.581 176.720 176.117 0.038 0.000 1.064 270 I CA -0.286 61.031 61.300 0.027 0.000 2.047 270 I CB -0.362 37.651 38.000 0.020 0.000 1.497 270 I HN 0.128 nan 8.210 nan 0.000 0.899 271 V N 2.331 122.271 119.914 0.043 0.000 3.322 271 V HA -0.185 3.933 4.120 -0.003 0.000 0.477 271 V C -0.046 176.089 176.094 0.068 0.000 0.682 271 V CA -0.228 62.105 62.300 0.054 0.000 2.020 271 V CB -0.758 31.095 31.823 0.050 0.000 2.473 271 V HN 0.609 nan 8.190 nan 0.000 0.500 272 K N 3.952 124.394 120.400 0.069 0.000 2.349 272 K HA 0.682 5.001 4.320 -0.003 0.000 0.289 272 K C -0.344 176.300 176.600 0.073 0.000 1.064 272 K CA -0.040 56.294 56.287 0.079 0.000 0.947 272 K CB 1.268 33.807 32.500 0.065 0.000 1.007 272 K HN 0.584 nan 8.250 nan 0.000 0.478 273 V N 1.112 121.078 119.914 0.087 0.000 3.007 273 V HA 0.875 4.993 4.120 -0.003 0.000 0.311 273 V C -0.974 175.035 176.094 -0.142 0.000 1.120 273 V CA -1.163 61.145 62.300 0.013 0.000 0.980 273 V CB 2.166 34.013 31.823 0.040 0.000 1.033 273 V HN 0.747 nan 8.190 nan 0.000 0.429 274 A N 1.909 124.512 122.820 -0.362 0.000 2.488 274 A HA 0.993 5.311 4.320 -0.003 0.000 0.298 274 A C -0.749 176.472 177.584 -0.605 0.000 1.044 274 A CA -0.079 51.460 52.037 -0.829 0.000 0.693 274 A CB 1.850 20.628 19.000 -0.369 0.000 1.272 274 A HN 1.739 nan 8.150 nan 0.000 0.402 275 A N 0.859 123.220 122.820 -0.765 0.000 2.401 275 A HA 0.925 5.243 4.320 -0.003 0.000 0.310 275 A C -0.402 177.137 177.584 -0.075 0.000 1.075 275 A CA -0.108 51.775 52.037 -0.256 0.000 0.746 275 A CB 1.455 20.381 19.000 -0.124 0.000 1.277 275 A HN 2.363 nan 8.150 nan 0.000 0.425 276 V N -1.083 118.845 119.914 0.023 0.000 3.048 276 V HA 0.589 4.707 4.120 -0.003 0.000 0.303 276 V C -0.710 175.463 176.094 0.131 0.000 1.214 276 V CA -1.247 61.107 62.300 0.090 0.000 0.984 276 V CB 1.435 33.315 31.823 0.094 0.000 1.054 276 V HN 0.883 nan 8.190 nan 0.000 0.430 277 K N 2.069 122.551 120.400 0.138 0.000 2.258 277 K HA 0.676 4.994 4.320 -0.003 0.000 0.264 277 K C 0.494 177.198 176.600 0.173 0.000 1.007 277 K CA 0.306 56.671 56.287 0.130 0.000 0.941 277 K CB 1.281 33.848 32.500 0.111 0.000 0.966 277 K HN 1.159 nan 8.250 nan 0.000 0.480 278 A N 3.998 126.867 122.820 0.082 0.000 2.445 278 A HA 0.190 4.508 4.320 -0.003 0.000 0.242 278 A C -2.024 175.572 177.584 0.021 0.000 1.075 278 A CA -1.113 50.912 52.037 -0.019 0.000 0.777 278 A CB -0.403 18.566 19.000 -0.053 0.000 1.013 278 A HN 0.480 nan 8.150 nan 0.000 0.493 279 P HA 0.321 nan 4.420 nan 0.000 0.268 279 P C 0.729 178.062 177.300 0.055 0.000 1.205 279 P CA 1.520 64.652 63.100 0.054 0.000 0.771 279 P CB 0.481 32.139 31.700 -0.070 0.000 0.858 280 G N 2.442 111.322 108.800 0.134 0.000 2.697 280 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.240 280 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.240 280 G C -0.747 174.312 174.900 0.265 0.000 1.346 280 G CA 0.104 45.319 45.100 0.192 0.000 0.887 280 G HN 0.758 nan 8.290 nan 0.000 0.569 281 F N -2.119 117.846 119.950 0.025 0.000 2.664 281 F HA 0.832 5.357 4.527 -0.003 0.000 0.317 281 F C 1.055 176.867 175.800 0.020 0.000 1.108 281 F CA 0.217 58.230 58.000 0.023 0.000 0.957 281 F CB 0.957 39.975 39.000 0.030 0.000 1.365 281 F HN 2.467 nan 8.300 nan 0.000 0.475 282 G N 1.382 110.107 108.800 -0.126 0.000 2.574 282 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.286 282 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.286 282 G C 0.374 175.160 174.900 -0.191 0.000 1.212 282 G CA 0.705 45.667 45.100 -0.231 0.000 0.979 282 G HN 0.857 nan 8.290 nan 0.000 0.557 283 D N 1.071 121.342 120.400 -0.214 0.000 2.084 283 D HA -0.086 4.552 4.640 -0.003 0.000 0.196 283 D C 2.527 178.740 176.300 -0.144 0.000 0.985 283 D CA 1.724 55.640 54.000 -0.141 0.000 0.826 283 D CB -0.364 40.366 40.800 -0.116 0.000 0.978 283 D HN 0.725 nan 8.370 nan 0.000 0.456 284 R N 1.262 121.647 120.500 -0.192 0.000 2.200 284 R HA -0.085 4.254 4.340 -0.003 0.000 0.234 284 R C 2.152 178.377 176.300 -0.124 0.000 1.127 284 R CA 1.072 57.080 56.100 -0.154 0.000 0.989 284 R CB -0.395 29.803 30.300 -0.171 0.000 0.869 284 R HN 0.097 nan 8.270 nan 0.000 0.459 285 R N 1.500 121.923 120.500 -0.127 0.000 2.073 285 R HA -0.057 4.281 4.340 -0.003 0.000 0.229 285 R C 1.501 177.755 176.300 -0.077 0.000 1.120 285 R CA 1.528 57.582 56.100 -0.075 0.000 0.967 285 R CB 0.012 30.293 30.300 -0.032 0.000 0.862 285 R HN 0.290 nan 8.270 nan 0.000 0.436 286 K N 0.122 120.477 120.400 -0.074 0.000 2.057 286 K HA -0.041 4.278 4.320 -0.003 0.000 0.206 286 K C 2.174 178.732 176.600 -0.069 0.000 1.050 286 K CA 1.244 57.493 56.287 -0.063 0.000 0.935 286 K CB -0.152 32.316 32.500 -0.053 0.000 0.715 286 K HN 0.187 nan 8.250 nan 0.000 0.439 287 A N 1.638 124.413 122.820 -0.074 0.000 1.883 287 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 287 A C 2.180 179.717 177.584 -0.079 0.000 1.186 287 A CA 1.736 53.731 52.037 -0.071 0.000 0.624 287 A CB -0.544 18.412 19.000 -0.073 0.000 0.822 287 A HN 0.199 nan 8.150 nan 0.000 0.444 288 M N -0.950 118.594 119.600 -0.093 0.000 2.229 288 M HA -0.048 4.430 4.480 -0.003 0.000 0.264 288 M C 2.142 178.356 176.300 -0.144 0.000 1.063 288 M CA 1.094 56.324 55.300 -0.116 0.000 1.114 288 M CB -0.358 32.164 32.600 -0.130 0.000 1.387 288 M HN 0.406 nan 8.290 nan 0.000 0.420 289 L N -0.040 121.104 121.223 -0.131 0.000 2.131 289 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 289 L C 2.624 179.436 176.870 -0.096 0.000 1.092 289 L CA 1.221 55.983 54.840 -0.131 0.000 0.759 289 L CB -0.284 41.718 42.059 -0.095 0.000 0.903 289 L HN 0.327 nan 8.230 nan 0.000 0.435 290 Q N 0.313 120.068 119.800 -0.076 0.000 2.046 290 Q HA -0.211 4.127 4.340 -0.003 0.000 0.200 290 Q C 1.611 177.578 176.000 -0.055 0.000 0.975 290 Q CA 1.925 57.694 55.803 -0.056 0.000 0.836 290 Q CB -0.164 28.545 28.738 -0.047 0.000 0.896 290 Q HN 0.369 nan 8.270 nan 0.000 0.428 291 D N -0.089 120.272 120.400 -0.065 0.000 2.133 291 D HA -0.188 4.450 4.640 -0.003 0.000 0.192 291 D C 1.800 178.067 176.300 -0.055 0.000 1.001 291 D CA 1.631 55.597 54.000 -0.057 0.000 0.844 291 D CB -0.238 40.523 40.800 -0.064 0.000 0.944 291 D HN 0.371 nan 8.370 nan 0.000 0.447 292 I N 0.640 121.159 120.570 -0.085 0.000 2.226 292 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 292 I C 2.430 178.524 176.117 -0.039 0.000 1.100 292 I CA 0.977 62.232 61.300 -0.076 0.000 1.374 292 I CB -0.358 37.556 38.000 -0.143 0.000 1.057 292 I HN -0.036 nan 8.210 nan 0.000 0.413 293 A N 0.986 123.782 122.820 -0.041 0.000 1.851 293 A HA -0.237 4.082 4.320 -0.003 0.000 0.216 293 A C 2.416 179.993 177.584 -0.011 0.000 1.195 293 A CA 2.747 54.772 52.037 -0.020 0.000 0.622 293 A CB -1.286 17.700 19.000 -0.023 0.000 0.831 293 A HN 0.393 nan 8.150 nan 0.000 0.444 294 T N 0.680 115.224 114.554 -0.017 0.000 2.665 294 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 294 T C 1.863 176.560 174.700 -0.006 0.000 1.035 294 T CA 1.460 63.554 62.100 -0.011 0.000 1.151 294 T CB -0.468 68.391 68.868 -0.015 0.000 0.862 294 T HN 0.331 nan 8.240 nan 0.000 0.438 295 L N 1.838 123.057 121.223 -0.007 0.000 2.012 295 L HA -0.110 4.229 4.340 -0.003 0.000 0.210 295 L C 2.419 179.293 176.870 0.006 0.000 1.073 295 L CA 2.657 57.497 54.840 0.000 0.000 0.748 295 L CB -1.550 40.510 42.059 0.003 0.000 0.891 295 L HN 0.501 nan 8.230 nan 0.000 0.431 296 T N -3.170 111.389 114.554 0.008 0.000 3.129 296 T HA 0.225 4.573 4.350 -0.003 0.000 0.251 296 T C 1.216 175.927 174.700 0.019 0.000 1.117 296 T CA 0.381 62.490 62.100 0.015 0.000 1.034 296 T CB -0.487 68.395 68.868 0.024 0.000 0.968 296 T HN 0.666 nan 8.240 nan 0.000 0.526 297 G N 0.328 109.136 108.800 0.014 0.000 2.314 297 G HA2 0.110 4.068 3.960 -0.003 0.000 0.292 297 G HA3 0.110 4.068 3.960 -0.003 0.000 0.292 297 G C 0.267 175.184 174.900 0.028 0.000 1.059 297 G CA -0.143 44.968 45.100 0.018 0.000 0.982 297 G HN 1.068 nan 8.290 nan 0.000 0.505 298 G N -1.618 107.196 108.800 0.023 0.000 3.140 298 G HA2 0.864 4.822 3.960 -0.003 0.000 0.271 298 G HA3 0.864 4.822 3.960 -0.003 0.000 0.271 298 G C -0.599 174.309 174.900 0.012 0.000 1.370 298 G CA 0.129 45.246 45.100 0.028 0.000 1.014 298 G HN 0.699 nan 8.290 nan 0.000 0.541 299 T N 0.190 114.750 114.554 0.009 0.000 2.824 299 T HA 0.473 4.822 4.350 -0.003 0.000 0.282 299 T C -0.263 174.434 174.700 -0.005 0.000 0.993 299 T CA -0.278 61.822 62.100 -0.000 0.000 0.967 299 T CB 1.770 70.638 68.868 -0.001 0.000 0.960 299 T HN 0.358 nan 8.240 nan 0.000 0.441 300 V N 4.534 124.441 119.914 -0.012 0.000 2.488 300 V HA 0.281 4.400 4.120 -0.003 0.000 0.277 300 V C 0.352 176.439 176.094 -0.013 0.000 1.046 300 V CA -0.458 61.833 62.300 -0.016 0.000 0.986 300 V CB 0.335 32.143 31.823 -0.024 0.000 0.989 300 V HN 0.772 nan 8.190 nan 0.000 0.475 301 I N 5.443 126.007 120.570 -0.011 0.000 2.269 301 I HA 0.232 4.400 4.170 -0.003 0.000 0.293 301 I C 0.538 176.650 176.117 -0.008 0.000 1.106 301 I CA 0.207 61.502 61.300 -0.009 0.000 1.248 301 I CB 0.511 38.506 38.000 -0.007 0.000 1.444 301 I HN 0.700 nan 8.210 nan 0.000 0.497 302 S N 3.194 118.888 115.700 -0.009 0.000 2.451 302 S HA 0.352 4.820 4.470 -0.003 0.000 0.301 302 S C 0.662 175.258 174.600 -0.006 0.000 1.116 302 S CA -0.831 57.364 58.200 -0.008 0.000 1.093 302 S CB 1.922 65.115 63.200 -0.012 0.000 1.017 302 S HN 0.587 nan 8.310 nan 0.000 0.482 303 E N 1.936 122.134 120.200 -0.003 0.000 2.204 303 E HA -0.170 4.179 4.350 -0.003 0.000 0.195 303 E C 1.459 178.057 176.600 -0.002 0.000 0.990 303 E CA 1.219 57.618 56.400 -0.002 0.000 0.821 303 E CB -0.061 29.640 29.700 0.001 0.000 0.750 303 E HN 0.809 nan 8.360 nan 0.000 0.477 304 E N 0.992 121.190 120.200 -0.004 0.000 2.021 304 E HA -0.211 4.137 4.350 -0.003 0.000 0.200 304 E C 2.026 178.623 176.600 -0.005 0.000 1.015 304 E CA 1.189 57.587 56.400 -0.005 0.000 0.824 304 E CB -0.251 29.445 29.700 -0.007 0.000 0.762 304 E HN 0.287 nan 8.360 nan 0.000 0.454 305 I N 0.379 120.945 120.570 -0.007 0.000 3.010 305 I HA -0.095 4.073 4.170 -0.003 0.000 0.271 305 I C 1.035 177.148 176.117 -0.005 0.000 1.293 305 I CA 0.703 61.999 61.300 -0.007 0.000 1.452 305 I CB -0.675 37.320 38.000 -0.008 0.000 1.082 305 I HN 0.320 nan 8.210 nan 0.000 0.484 306 G N 1.698 110.496 108.800 -0.005 0.000 2.303 306 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.260 306 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.260 306 G C -0.071 174.826 174.900 -0.004 0.000 1.106 306 G CA -0.273 44.825 45.100 -0.004 0.000 0.900 306 G HN 0.260 nan 8.290 nan 0.000 0.495 307 M N -0.458 119.139 119.600 -0.005 0.000 2.598 307 M HA 0.659 5.138 4.480 -0.003 0.000 0.317 307 M C 0.231 176.528 176.300 -0.005 0.000 1.201 307 M CA -0.474 54.822 55.300 -0.006 0.000 0.971 307 M CB 1.740 34.336 32.600 -0.007 0.000 1.657 307 M HN 0.238 nan 8.290 nan 0.000 0.470 308 E N 0.942 121.138 120.200 -0.006 0.000 2.293 308 E HA 0.310 4.658 4.350 -0.003 0.000 0.270 308 E C -0.013 176.582 176.600 -0.008 0.000 0.879 308 E CA -0.462 55.934 56.400 -0.006 0.000 0.756 308 E CB 2.385 32.082 29.700 -0.005 0.000 1.208 308 E HN 0.633 nan 8.360 nan 0.000 0.428 309 L N 1.597 122.816 121.223 -0.006 0.000 2.275 309 L HA -0.155 4.184 4.340 -0.003 0.000 0.215 309 L C 1.384 178.247 176.870 -0.013 0.000 1.119 309 L CA 1.155 55.989 54.840 -0.009 0.000 0.790 309 L CB -0.172 41.885 42.059 -0.004 0.000 0.919 309 L HN 0.536 nan 8.230 nan 0.000 0.443 310 E N 0.099 120.293 120.200 -0.011 0.000 2.285 310 E HA -0.100 4.248 4.350 -0.003 0.000 0.194 310 E C 1.237 177.827 176.600 -0.016 0.000 0.997 310 E CA 0.703 57.096 56.400 -0.012 0.000 0.845 310 E CB 0.084 29.779 29.700 -0.009 0.000 0.782 310 E HN 0.299 nan 8.360 nan 0.000 0.491 311 K N 0.291 120.682 120.400 -0.015 0.000 2.493 311 K HA 0.363 4.682 4.320 -0.003 0.000 0.207 311 K C -0.351 176.237 176.600 -0.021 0.000 1.033 311 K CA -0.186 56.091 56.287 -0.017 0.000 1.161 311 K CB 1.090 33.583 32.500 -0.013 0.000 0.873 311 K HN -0.034 nan 8.250 nan 0.000 0.491 312 A N 1.716 124.521 122.820 -0.026 0.000 2.260 312 A HA 0.325 4.643 4.320 -0.003 0.000 0.308 312 A C 0.369 177.924 177.584 -0.049 0.000 1.254 312 A CA -0.507 51.510 52.037 -0.032 0.000 0.874 312 A CB 0.331 19.313 19.000 -0.029 0.000 1.153 312 A HN 0.228 nan 8.150 nan 0.000 0.527 313 T N 0.197 114.719 114.554 -0.052 0.000 2.923 313 T HA 0.500 4.848 4.350 -0.003 0.000 0.281 313 T C 1.185 175.819 174.700 -0.109 0.000 0.995 313 T CA -0.732 61.324 62.100 -0.074 0.000 0.985 313 T CB 0.487 69.323 68.868 -0.054 0.000 1.114 313 T HN 0.339 nan 8.240 nan 0.000 0.548 314 L N 0.004 121.130 121.223 -0.161 0.000 2.191 314 L HA -0.049 4.289 4.340 -0.003 0.000 0.212 314 L C 2.958 179.764 176.870 -0.107 0.000 1.103 314 L CA 1.555 56.237 54.840 -0.263 0.000 0.769 314 L CB -0.565 41.279 42.059 -0.358 0.000 0.908 314 L HN 0.889 nan 8.230 nan 0.000 0.438 315 E N 0.296 120.466 120.200 -0.050 0.000 2.153 315 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 315 E C 1.398 178.004 176.600 0.009 0.000 0.988 315 E CA 1.348 57.747 56.400 -0.001 0.000 0.811 315 E CB 0.159 29.856 29.700 -0.005 0.000 0.746 315 E HN 0.486 nan 8.360 nan 0.000 0.466 316 D N 0.033 120.427 120.400 -0.009 0.000 2.234 316 D HA -0.051 4.587 4.640 -0.003 0.000 0.205 316 D C 0.358 176.669 176.300 0.019 0.000 0.962 316 D CA 0.245 54.246 54.000 0.000 0.000 0.855 316 D CB 0.070 40.863 40.800 -0.012 0.000 0.951 316 D HN 0.121 nan 8.370 nan 0.000 0.500 317 L N 0.923 122.160 121.223 0.024 0.000 2.483 317 L HA 0.199 4.537 4.340 -0.003 0.000 0.275 317 L C 1.500 178.448 176.870 0.131 0.000 1.220 317 L CA 0.358 55.246 54.840 0.080 0.000 0.833 317 L CB 0.273 42.389 42.059 0.094 0.000 1.102 317 L HN -0.144 nan 8.230 nan 0.000 0.490 318 G N 0.828 109.701 108.800 0.123 0.000 2.535 318 G HA2 0.557 4.515 3.960 -0.003 0.000 0.303 318 G HA3 0.557 4.515 3.960 -0.003 0.000 0.303 318 G C -1.075 173.893 174.900 0.113 0.000 1.237 318 G CA -0.236 44.920 45.100 0.094 0.000 0.986 318 G HN 0.570 nan 8.290 nan 0.000 0.494 319 Q N -1.839 117.988 119.800 0.045 0.000 2.426 319 Q HA 0.570 4.909 4.340 -0.003 0.000 0.278 319 Q C -1.329 174.649 176.000 -0.036 0.000 1.007 319 Q CA -0.691 55.097 55.803 -0.025 0.000 0.850 319 Q CB 2.154 30.854 28.738 -0.063 0.000 1.427 319 Q HN 1.057 nan 8.270 nan 0.000 0.391 320 A N 2.111 124.893 122.820 -0.064 0.000 2.606 320 A HA 0.430 4.749 4.320 -0.003 0.000 0.293 320 A C -0.628 176.918 177.584 -0.064 0.000 1.082 320 A CA -0.622 51.388 52.037 -0.044 0.000 0.685 320 A CB 1.579 20.571 19.000 -0.013 0.000 1.284 320 A HN 0.808 nan 8.150 nan 0.000 0.408 321 K N -0.471 119.901 120.400 -0.047 0.000 2.211 321 K HA -0.009 4.310 4.320 -0.003 0.000 0.203 321 K C 0.695 177.271 176.600 -0.040 0.000 1.050 321 K CA 1.384 57.642 56.287 -0.048 0.000 0.945 321 K CB 0.118 32.598 32.500 -0.033 0.000 0.732 321 K HN 0.550 nan 8.250 nan 0.000 0.451 322 R N -0.251 120.233 120.500 -0.027 0.000 2.644 322 R HA 0.154 4.493 4.340 -0.003 0.000 0.257 322 R C -2.063 174.233 176.300 -0.006 0.000 1.082 322 R CA -0.566 55.523 56.100 -0.017 0.000 0.927 322 R CB 1.617 31.909 30.300 -0.013 0.000 1.258 322 R HN -0.052 nan 8.270 nan 0.000 0.459 323 V N 0.593 120.506 119.914 -0.002 0.000 2.709 323 V HA 0.850 4.969 4.120 -0.003 0.000 0.308 323 V C -1.336 174.759 176.094 0.002 0.000 1.062 323 V CA -0.638 61.665 62.300 0.005 0.000 0.901 323 V CB 2.135 33.966 31.823 0.015 0.000 1.003 323 V HN 0.433 nan 8.190 nan 0.000 0.425 324 V N 5.714 125.624 119.914 -0.007 0.000 2.531 324 V HA 0.591 4.709 4.120 -0.003 0.000 0.301 324 V C -0.268 175.813 176.094 -0.022 0.000 1.034 324 V CA -0.352 61.948 62.300 -0.001 0.000 0.865 324 V CB 1.615 33.441 31.823 0.005 0.000 0.995 324 V HN 0.865 nan 8.190 nan 0.000 0.424 325 I N 4.311 124.890 120.570 0.014 0.000 2.433 325 I HA 0.519 4.687 4.170 -0.003 0.000 0.292 325 I C -0.036 176.127 176.117 0.077 0.000 1.001 325 I CA -0.470 60.836 61.300 0.010 0.000 1.119 325 I CB 1.851 39.885 38.000 0.057 0.000 1.289 325 I HN 0.539 nan 8.210 nan 0.000 0.438 326 N N 3.907 122.585 118.700 -0.036 0.000 2.681 326 N HA 0.252 4.990 4.740 -0.003 0.000 0.311 326 N C 0.848 176.132 175.510 -0.377 0.000 1.303 326 N CA -0.582 52.436 53.050 -0.055 0.000 0.926 326 N CB 0.844 39.273 38.487 -0.096 0.000 1.136 326 N HN 0.522 nan 8.380 nan 0.000 0.592 327 K N 0.083 120.253 120.400 -0.382 0.000 2.211 327 K HA -0.107 4.211 4.320 -0.003 0.000 0.203 327 K C -0.586 175.710 176.600 -0.508 0.000 1.050 327 K CA 1.703 57.591 56.287 -0.665 0.000 0.945 327 K CB 0.063 32.423 32.500 -0.234 0.000 0.732 327 K HN 0.524 nan 8.250 nan 0.000 0.451 328 D N -1.288 118.925 120.400 -0.313 0.000 2.615 328 D HA 0.097 4.735 4.640 -0.003 0.000 0.274 328 D C -0.805 175.381 176.300 -0.190 0.000 1.512 328 D CA -0.383 53.486 54.000 -0.219 0.000 0.803 328 D CB 1.040 41.755 40.800 -0.142 0.000 1.182 328 D HN -0.156 nan 8.370 nan 0.000 0.473 329 T N 0.048 114.470 114.554 -0.219 0.000 2.971 329 T HA 0.559 4.907 4.350 -0.003 0.000 0.304 329 T C -1.178 173.341 174.700 -0.301 0.000 1.038 329 T CA -0.331 61.629 62.100 -0.233 0.000 1.007 329 T CB 1.948 70.728 68.868 -0.148 0.000 1.055 329 T HN -0.141 nan 8.240 nan 0.000 0.451 330 T N 2.557 116.792 114.554 -0.532 0.000 2.786 330 T HA 0.612 4.960 4.350 -0.003 0.000 0.283 330 T C -0.435 173.967 174.700 -0.496 0.000 0.992 330 T CA -0.506 61.233 62.100 -0.601 0.000 0.954 330 T CB 1.420 69.656 68.868 -1.053 0.000 0.934 330 T HN 0.583 nan 8.240 nan 0.000 0.440 331 T N 3.820 118.252 114.554 -0.203 0.000 2.840 331 T HA 0.625 4.973 4.350 -0.003 0.000 0.287 331 T C -0.626 174.074 174.700 -0.000 0.000 0.991 331 T CA -0.706 61.351 62.100 -0.072 0.000 0.964 331 T CB 0.166 69.007 68.868 -0.046 0.000 0.954 331 T HN 0.480 nan 8.240 nan 0.000 0.438 332 I N 6.397 127.003 120.570 0.060 0.000 2.304 332 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 332 I C -0.136 176.005 176.117 0.039 0.000 1.018 332 I CA -0.714 60.625 61.300 0.065 0.000 1.260 332 I CB 1.075 39.139 38.000 0.107 0.000 1.390 332 I HN 0.559 nan 8.210 nan 0.000 0.475 333 I N 5.939 126.521 120.570 0.020 0.000 2.330 333 I HA 0.246 4.414 4.170 -0.003 0.000 0.289 333 I C -0.400 175.719 176.117 0.003 0.000 1.001 333 I CA -0.405 60.901 61.300 0.010 0.000 1.193 333 I CB 0.965 38.967 38.000 0.003 0.000 1.345 333 I HN 0.580 nan 8.210 nan 0.000 0.461 334 D N 5.045 125.447 120.400 0.004 0.000 3.437 334 D HA -0.109 4.529 4.640 -0.003 0.000 0.243 334 D C 0.076 176.373 176.300 -0.005 0.000 1.104 334 D CA 0.876 54.875 54.000 -0.002 0.000 1.009 334 D CB -0.236 40.558 40.800 -0.009 0.000 0.937 334 D HN 0.836 nan 8.370 nan 0.000 0.417 335 G N 0.866 109.667 108.800 0.002 0.000 2.395 335 G HA2 0.418 4.377 3.960 -0.003 0.000 0.283 335 G HA3 0.418 4.377 3.960 -0.003 0.000 0.283 335 G C 1.383 176.281 174.900 -0.003 0.000 1.178 335 G CA -0.415 44.685 45.100 0.001 0.000 0.837 335 G HN 0.391 nan 8.290 nan 0.000 0.518 336 V N 2.405 122.315 119.914 -0.006 0.000 3.186 336 V HA -0.024 4.094 4.120 -0.003 0.000 0.270 336 V C 2.144 178.239 176.094 0.002 0.000 1.149 336 V CA 0.811 63.108 62.300 -0.005 0.000 1.160 336 V CB -1.382 30.438 31.823 -0.005 0.000 0.758 336 V HN 0.813 nan 8.190 nan 0.000 0.516 337 G N 0.810 109.612 108.800 0.004 0.000 2.368 337 G HA2 0.038 3.996 3.960 -0.003 0.000 0.233 337 G HA3 0.038 3.996 3.960 -0.003 0.000 0.233 337 G C 0.006 174.907 174.900 0.002 0.000 1.267 337 G CA -0.227 44.875 45.100 0.004 0.000 0.873 337 G HN 0.293 nan 8.290 nan 0.000 0.539 338 E N 1.519 121.721 120.200 0.002 0.000 2.316 338 E HA 0.041 4.389 4.350 -0.003 0.000 0.275 338 E C 1.281 177.881 176.600 -0.000 0.000 1.029 338 E CA -0.430 55.971 56.400 0.001 0.000 0.871 338 E CB 1.064 30.765 29.700 0.001 0.000 1.022 338 E HN 0.555 nan 8.360 nan 0.000 0.418 339 E N 2.108 122.308 120.200 -0.001 0.000 2.273 339 E HA -0.222 4.127 4.350 -0.003 0.000 0.198 339 E C 1.493 178.092 176.600 -0.002 0.000 1.002 339 E CA 1.193 57.593 56.400 -0.001 0.000 0.828 339 E CB -0.229 29.470 29.700 -0.001 0.000 0.747 339 E HN 0.529 nan 8.360 nan 0.000 0.491 340 A N 1.658 124.477 122.820 -0.002 0.000 1.840 340 A HA 0.083 4.401 4.320 -0.003 0.000 0.214 340 A C 2.481 180.063 177.584 -0.003 0.000 1.198 340 A CA 1.827 53.862 52.037 -0.002 0.000 0.608 340 A CB -0.787 18.212 19.000 -0.002 0.000 0.839 340 A HN 0.283 nan 8.150 nan 0.000 0.443 341 A N 0.213 123.032 122.820 -0.003 0.000 1.859 341 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 341 A C 2.153 179.734 177.584 -0.006 0.000 1.198 341 A CA 1.774 53.809 52.037 -0.004 0.000 0.629 341 A CB -0.860 18.139 19.000 -0.003 0.000 0.830 341 A HN 0.494 nan 8.150 nan 0.000 0.446 342 I N -1.149 119.418 120.570 -0.005 0.000 2.091 342 I HA -0.321 3.847 4.170 -0.003 0.000 0.239 342 I C 2.817 178.930 176.117 -0.006 0.000 1.061 342 I CA 2.008 63.304 61.300 -0.006 0.000 1.317 342 I CB -0.391 37.607 38.000 -0.003 0.000 1.031 342 I HN 0.347 nan 8.210 nan 0.000 0.401 343 Q N 0.927 120.724 119.800 -0.005 0.000 2.234 343 Q HA -0.133 4.206 4.340 -0.003 0.000 0.206 343 Q C 2.007 178.002 176.000 -0.007 0.000 0.980 343 Q CA 1.802 57.602 55.803 -0.005 0.000 0.869 343 Q CB -0.634 28.101 28.738 -0.004 0.000 0.912 343 Q HN 0.556 nan 8.270 nan 0.000 0.436 344 G N -0.479 108.317 108.800 -0.007 0.000 2.394 344 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.215 344 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.215 344 G C 1.536 176.430 174.900 -0.010 0.000 1.165 344 G CA 0.677 45.772 45.100 -0.008 0.000 0.784 344 G HN 0.284 nan 8.290 nan 0.000 0.535 345 R N 0.510 121.003 120.500 -0.012 0.000 2.096 345 R HA -0.010 4.328 4.340 -0.003 0.000 0.235 345 R C 2.480 178.770 176.300 -0.016 0.000 1.127 345 R CA 1.396 57.487 56.100 -0.015 0.000 0.968 345 R CB -0.892 29.398 30.300 -0.017 0.000 0.861 345 R HN 0.207 nan 8.270 nan 0.000 0.440 346 V N 0.878 120.784 119.914 -0.013 0.000 2.594 346 V HA -0.191 3.927 4.120 -0.003 0.000 0.253 346 V C 2.328 178.414 176.094 -0.013 0.000 1.069 346 V CA 1.715 64.007 62.300 -0.013 0.000 1.082 346 V CB -0.985 30.832 31.823 -0.010 0.000 0.680 346 V HN 0.515 nan 8.190 nan 0.000 0.469 347 A N -0.056 122.757 122.820 -0.012 0.000 1.841 347 A HA -0.271 4.047 4.320 -0.003 0.000 0.214 347 A C 2.198 179.774 177.584 -0.013 0.000 1.195 347 A CA 1.917 53.947 52.037 -0.011 0.000 0.611 347 A CB -0.534 18.460 19.000 -0.010 0.000 0.835 347 A HN 0.594 nan 8.150 nan 0.000 0.443 348 Q N -0.195 119.596 119.800 -0.015 0.000 2.014 348 Q HA -0.198 4.140 4.340 -0.003 0.000 0.207 348 Q C 2.063 178.051 176.000 -0.020 0.000 0.993 348 Q CA 1.940 57.733 55.803 -0.017 0.000 0.850 348 Q CB -0.544 28.183 28.738 -0.019 0.000 0.916 348 Q HN 0.720 nan 8.270 nan 0.000 0.417 349 I N 0.304 120.861 120.570 -0.022 0.000 2.315 349 I HA -0.295 3.873 4.170 -0.003 0.000 0.251 349 I C 2.585 178.688 176.117 -0.024 0.000 1.125 349 I CA 1.242 62.526 61.300 -0.027 0.000 1.392 349 I CB -0.312 37.671 38.000 -0.029 0.000 1.065 349 I HN 0.172 nan 8.210 nan 0.000 0.424 350 R N 0.223 120.712 120.500 -0.019 0.000 2.193 350 R HA -0.103 4.235 4.340 -0.003 0.000 0.213 350 R C 2.330 178.621 176.300 -0.015 0.000 1.055 350 R CA 0.658 56.748 56.100 -0.016 0.000 0.995 350 R CB 0.096 30.389 30.300 -0.013 0.000 0.893 350 R HN 0.294 nan 8.270 nan 0.000 0.459 351 Q N 0.079 119.870 119.800 -0.015 0.000 2.123 351 Q HA -0.087 4.251 4.340 -0.003 0.000 0.196 351 Q C 1.878 177.869 176.000 -0.015 0.000 0.958 351 Q CA 1.124 56.919 55.803 -0.013 0.000 0.841 351 Q CB 0.204 28.935 28.738 -0.012 0.000 0.915 351 Q HN 0.407 nan 8.270 nan 0.000 0.455 352 Q N 0.432 120.221 119.800 -0.019 0.000 2.112 352 Q HA -0.155 4.183 4.340 -0.003 0.000 0.206 352 Q C 2.199 178.187 176.000 -0.021 0.000 0.987 352 Q CA 1.128 56.919 55.803 -0.021 0.000 0.858 352 Q CB -0.451 28.270 28.738 -0.029 0.000 0.905 352 Q HN 0.459 nan 8.270 nan 0.000 0.420 353 I N 1.125 121.682 120.570 -0.022 0.000 2.423 353 I HA -0.255 3.914 4.170 -0.003 0.000 0.254 353 I C 2.152 178.261 176.117 -0.013 0.000 1.151 353 I CA 0.994 62.282 61.300 -0.020 0.000 1.421 353 I CB -0.280 37.708 38.000 -0.020 0.000 1.079 353 I HN 0.138 nan 8.210 nan 0.000 0.431 354 E N 1.175 121.368 120.200 -0.011 0.000 2.033 354 E HA -0.142 4.207 4.350 -0.003 0.000 0.189 354 E C 1.664 178.261 176.600 -0.006 0.000 0.979 354 E CA 1.030 57.425 56.400 -0.007 0.000 0.802 354 E CB -0.352 29.344 29.700 -0.007 0.000 0.763 354 E HN 0.557 nan 8.360 nan 0.000 0.449 355 E N 1.048 121.243 120.200 -0.007 0.000 2.461 355 E HA 0.127 4.475 4.350 -0.003 0.000 0.196 355 E C -0.072 176.525 176.600 -0.005 0.000 1.129 355 E CA -0.102 56.295 56.400 -0.006 0.000 0.902 355 E CB 0.017 29.712 29.700 -0.008 0.000 0.963 355 E HN 0.054 nan 8.360 nan 0.000 0.503 356 A N 1.488 124.305 122.820 -0.005 0.000 2.350 356 A HA 0.118 4.436 4.320 -0.003 0.000 0.293 356 A C 1.336 178.923 177.584 0.006 0.000 1.231 356 A CA -0.388 51.648 52.037 -0.002 0.000 0.883 356 A CB 0.040 19.036 19.000 -0.007 0.000 1.133 356 A HN 0.234 nan 8.150 nan 0.000 0.533 357 T N -0.331 114.230 114.554 0.011 0.000 3.113 357 T HA 0.211 4.559 4.350 -0.003 0.000 0.256 357 T C 0.798 175.512 174.700 0.024 0.000 1.131 357 T CA 0.776 62.885 62.100 0.015 0.000 1.074 357 T CB -0.146 68.731 68.868 0.014 0.000 0.944 357 T HN 0.686 nan 8.240 nan 0.000 0.516 358 S N -1.052 114.667 115.700 0.033 0.000 2.661 358 S HA 0.399 4.867 4.470 -0.003 0.000 0.285 358 S C -0.102 174.531 174.600 0.054 0.000 1.138 358 S CA -0.698 57.532 58.200 0.051 0.000 0.855 358 S CB 1.753 65.000 63.200 0.078 0.000 1.136 358 S HN 0.086 nan 8.310 nan 0.000 0.484 359 D N 0.499 120.943 120.400 0.073 0.000 2.110 359 D HA -0.049 4.590 4.640 -0.003 0.000 0.202 359 D C 1.454 177.810 176.300 0.092 0.000 0.975 359 D CA 1.198 55.239 54.000 0.069 0.000 0.839 359 D CB -0.381 40.461 40.800 0.070 0.000 0.996 359 D HN 0.638 nan 8.370 nan 0.000 0.464 360 Y N 2.487 122.791 120.300 0.007 0.000 2.102 360 Y HA -0.279 4.269 4.550 -0.003 0.000 0.280 360 Y C 1.475 177.377 175.900 0.004 0.000 1.178 360 Y CA 2.146 60.251 58.100 0.009 0.000 1.146 360 Y CB -0.455 38.012 38.460 0.013 0.000 0.968 360 Y HN -0.080 nan 8.280 nan 0.000 0.504 361 D N -0.829 119.568 120.400 -0.004 0.000 2.263 361 D HA -0.120 4.518 4.640 -0.003 0.000 0.208 361 D C 2.186 178.422 176.300 -0.106 0.000 0.971 361 D CA 1.240 55.183 54.000 -0.095 0.000 0.867 361 D CB -0.200 40.602 40.800 0.004 0.000 0.929 361 D HN 0.342 nan 8.370 nan 0.000 0.492 362 R N 0.438 120.901 120.500 -0.061 0.000 2.080 362 R HA -0.057 4.281 4.340 -0.003 0.000 0.222 362 R C 1.753 178.010 176.300 -0.071 0.000 1.107 362 R CA 0.766 56.837 56.100 -0.049 0.000 0.980 362 R CB 0.219 30.509 30.300 -0.016 0.000 0.879 362 R HN 0.075 nan 8.270 nan 0.000 0.439 363 E N 1.051 121.200 120.200 -0.085 0.000 2.023 363 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 363 E C 1.817 178.338 176.600 -0.131 0.000 1.003 363 E CA 1.055 57.403 56.400 -0.086 0.000 0.809 363 E CB -0.181 29.477 29.700 -0.070 0.000 0.755 363 E HN 0.170 nan 8.360 nan 0.000 0.449 364 K N 0.871 121.124 120.400 -0.245 0.000 2.113 364 K HA -0.089 4.230 4.320 -0.003 0.000 0.208 364 K C 2.422 178.935 176.600 -0.144 0.000 1.047 364 K CA 0.738 56.879 56.287 -0.243 0.000 0.928 364 K CB -0.587 31.675 32.500 -0.398 0.000 0.716 364 K HN 0.203 nan 8.250 nan 0.000 0.446 365 L N 1.041 122.190 121.223 -0.124 0.000 2.056 365 L HA -0.184 4.155 4.340 -0.003 0.000 0.207 365 L C 2.617 179.452 176.870 -0.059 0.000 1.078 365 L CA 1.050 55.841 54.840 -0.082 0.000 0.749 365 L CB -0.415 41.603 42.059 -0.067 0.000 0.901 365 L HN 0.184 nan 8.230 nan 0.000 0.433 366 Q N 0.163 119.931 119.800 -0.054 0.000 2.135 366 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 366 Q C 2.024 178.005 176.000 -0.031 0.000 0.981 366 Q CA 1.528 57.310 55.803 -0.036 0.000 0.856 366 Q CB -0.223 28.497 28.738 -0.030 0.000 0.902 366 Q HN 0.601 nan 8.270 nan 0.000 0.425 367 E N 0.319 120.496 120.200 -0.039 0.000 2.085 367 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 367 E C 2.159 178.747 176.600 -0.019 0.000 0.994 367 E CA 0.781 57.166 56.400 -0.025 0.000 0.801 367 E CB -0.041 29.640 29.700 -0.032 0.000 0.743 367 E HN 0.280 nan 8.360 nan 0.000 0.453 368 R N 0.400 120.881 120.500 -0.032 0.000 2.075 368 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 368 R C 2.704 178.992 176.300 -0.020 0.000 1.126 368 R CA 1.567 57.650 56.100 -0.028 0.000 0.963 368 R CB -0.557 29.717 30.300 -0.043 0.000 0.858 368 R HN 0.214 nan 8.270 nan 0.000 0.435 369 V N -1.486 118.416 119.914 -0.021 0.000 2.427 369 V HA -0.076 4.042 4.120 -0.003 0.000 0.248 369 V C 2.367 178.457 176.094 -0.008 0.000 1.051 369 V CA 1.622 63.913 62.300 -0.015 0.000 1.048 369 V CB -1.021 30.792 31.823 -0.016 0.000 0.666 369 V HN 0.224 nan 8.190 nan 0.000 0.456 370 A N 0.816 123.632 122.820 -0.006 0.000 1.883 370 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 370 A C 2.351 179.939 177.584 0.007 0.000 1.186 370 A CA 2.493 54.530 52.037 0.000 0.000 0.624 370 A CB -0.665 18.336 19.000 0.001 0.000 0.822 370 A HN 0.615 nan 8.150 nan 0.000 0.444 371 K N -1.187 119.219 120.400 0.010 0.000 2.002 371 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 371 K C 1.941 178.552 176.600 0.017 0.000 1.048 371 K CA 1.405 57.705 56.287 0.021 0.000 0.930 371 K CB -0.382 32.136 32.500 0.029 0.000 0.714 371 K HN 0.316 nan 8.250 nan 0.000 0.438 372 L N 0.840 122.067 121.223 0.007 0.000 1.948 372 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 372 L C 2.323 179.195 176.870 0.003 0.000 1.074 372 L CA 1.993 56.835 54.840 0.003 0.000 0.753 372 L CB -0.989 41.066 42.059 -0.006 0.000 0.888 372 L HN 0.166 nan 8.230 nan 0.000 0.432 373 A N -1.013 121.807 122.820 0.000 0.000 2.019 373 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 373 A C 2.290 179.876 177.584 0.003 0.000 1.164 373 A CA 1.493 53.530 52.037 0.000 0.000 0.644 373 A CB -1.334 17.665 19.000 -0.002 0.000 0.805 373 A HN 0.523 nan 8.150 nan 0.000 0.449 374 G N -1.023 107.780 108.800 0.005 0.000 2.408 374 G HA2 0.330 4.288 3.960 -0.003 0.000 0.217 374 G HA3 0.330 4.288 3.960 -0.003 0.000 0.217 374 G C 1.225 176.130 174.900 0.008 0.000 1.150 374 G CA 0.860 45.965 45.100 0.007 0.000 0.776 374 G HN 1.717 nan 8.290 nan 0.000 0.542 375 G N -1.814 106.992 108.800 0.011 0.000 2.632 375 G HA2 0.032 3.990 3.960 -0.003 0.000 0.224 375 G HA3 0.032 3.990 3.960 -0.003 0.000 0.224 375 G C -0.728 174.180 174.900 0.013 0.000 1.341 375 G CA -0.234 44.872 45.100 0.011 0.000 0.880 375 G HN 1.101 nan 8.290 nan 0.000 0.566 376 V N 0.444 120.364 119.914 0.010 0.000 2.612 376 V HA 0.691 4.810 4.120 -0.003 0.000 0.301 376 V C 0.694 176.790 176.094 0.004 0.000 1.059 376 V CA -0.023 62.283 62.300 0.009 0.000 0.886 376 V CB 1.225 33.055 31.823 0.012 0.000 1.007 376 V HN 2.185 nan 8.190 nan 0.000 0.426 377 A N 4.589 127.410 122.820 0.001 0.000 2.388 377 A HA 0.710 5.028 4.320 -0.003 0.000 0.257 377 A C -0.393 177.188 177.584 -0.005 0.000 1.095 377 A CA -0.179 51.857 52.037 -0.003 0.000 0.791 377 A CB 0.707 19.704 19.000 -0.004 0.000 1.029 377 A HN 0.828 nan 8.150 nan 0.000 0.489 378 V N 4.437 124.347 119.914 -0.007 0.000 2.409 378 V HA 0.280 4.398 4.120 -0.003 0.000 0.290 378 V C -0.324 175.763 176.094 -0.012 0.000 1.017 378 V CA -0.103 62.191 62.300 -0.009 0.000 0.841 378 V CB 1.178 32.996 31.823 -0.008 0.000 1.003 378 V HN 0.731 nan 8.190 nan 0.000 0.426 379 I N 4.804 125.364 120.570 -0.016 0.000 2.304 379 I HA 0.394 4.562 4.170 -0.003 0.000 0.291 379 I C 0.206 176.313 176.117 -0.017 0.000 1.018 379 I CA -0.386 60.904 61.300 -0.018 0.000 1.260 379 I CB 1.103 39.088 38.000 -0.024 0.000 1.390 379 I HN 0.466 nan 8.210 nan 0.000 0.475 380 K N 5.551 125.943 120.400 -0.014 0.000 2.263 380 K HA 0.443 4.761 4.320 -0.003 0.000 0.272 380 K C -0.828 175.764 176.600 -0.013 0.000 1.033 380 K CA -0.553 55.726 56.287 -0.013 0.000 0.884 380 K CB 1.764 34.257 32.500 -0.011 0.000 1.107 380 K HN 0.334 nan 8.250 nan 0.000 0.460 381 V N 3.010 122.916 119.914 -0.014 0.000 2.455 381 V HA 0.267 4.385 4.120 -0.003 0.000 0.273 381 V C 0.842 176.929 176.094 -0.011 0.000 1.045 381 V CA -0.591 61.701 62.300 -0.014 0.000 0.976 381 V CB 1.032 32.845 31.823 -0.016 0.000 0.993 381 V HN 0.884 nan 8.190 nan 0.000 0.475 382 G N 2.908 111.702 108.800 -0.010 0.000 2.462 382 G HA2 0.839 4.797 3.960 -0.003 0.000 0.319 382 G HA3 0.839 4.797 3.960 -0.003 0.000 0.319 382 G C -0.505 174.390 174.900 -0.008 0.000 1.171 382 G CA 0.070 45.165 45.100 -0.008 0.000 0.920 382 G HN 1.269 nan 8.290 nan 0.000 0.499 383 A N -1.072 121.744 122.820 -0.007 0.000 2.540 383 A HA 0.751 5.069 4.320 -0.003 0.000 0.291 383 A C 0.653 178.234 177.584 -0.005 0.000 1.083 383 A CA 0.428 52.461 52.037 -0.006 0.000 0.650 383 A CB 0.377 19.373 19.000 -0.006 0.000 1.292 383 A HN 1.835 nan 8.150 nan 0.000 0.435 384 A N -0.510 122.307 122.820 -0.005 0.000 1.975 384 A HA 0.459 4.777 4.320 -0.003 0.000 0.215 384 A C 1.262 178.843 177.584 -0.004 0.000 1.170 384 A CA 2.268 54.302 52.037 -0.004 0.000 0.656 384 A CB -0.470 18.527 19.000 -0.004 0.000 0.821 384 A HN 2.234 nan 8.150 nan 0.000 0.449 385 T N -4.388 110.163 114.554 -0.004 0.000 2.906 385 T HA 0.453 4.801 4.350 -0.003 0.000 0.295 385 T C 0.464 175.162 174.700 -0.004 0.000 1.075 385 T CA 0.073 62.171 62.100 -0.004 0.000 1.005 385 T CB 1.884 70.750 68.868 -0.003 0.000 1.136 385 T HN 0.234 nan 8.240 nan 0.000 0.498 386 E N 0.444 120.642 120.200 -0.003 0.000 2.110 386 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 386 E C 1.846 178.444 176.600 -0.003 0.000 0.988 386 E CA 1.450 57.848 56.400 -0.003 0.000 0.804 386 E CB -0.209 29.490 29.700 -0.003 0.000 0.745 386 E HN 0.571 nan 8.360 nan 0.000 0.458 387 V N 1.470 121.382 119.914 -0.003 0.000 2.255 387 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 387 V C 2.171 178.264 176.094 -0.003 0.000 1.051 387 V CA 2.354 64.653 62.300 -0.002 0.000 1.018 387 V CB -0.732 31.089 31.823 -0.002 0.000 0.641 387 V HN 0.299 nan 8.190 nan 0.000 0.445 388 E N -0.315 119.882 120.200 -0.004 0.000 2.085 388 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 388 E C 2.219 178.816 176.600 -0.005 0.000 0.994 388 E CA 1.557 57.955 56.400 -0.005 0.000 0.801 388 E CB -0.298 29.399 29.700 -0.005 0.000 0.743 388 E HN 0.446 nan 8.360 nan 0.000 0.453 389 M N 1.387 120.984 119.600 -0.005 0.000 2.065 389 M HA -0.209 4.269 4.480 -0.003 0.000 0.259 389 M C 1.855 178.151 176.300 -0.007 0.000 1.071 389 M CA 1.708 57.004 55.300 -0.006 0.000 1.109 389 M CB -0.310 32.286 32.600 -0.006 0.000 1.313 389 M HN -0.110 nan 8.290 nan 0.000 0.408 390 K N 0.206 120.603 120.400 -0.005 0.000 2.103 390 K HA -0.188 4.131 4.320 -0.003 0.000 0.207 390 K C 1.956 178.553 176.600 -0.004 0.000 1.048 390 K CA 1.278 57.562 56.287 -0.004 0.000 0.930 390 K CB -0.663 31.836 32.500 -0.002 0.000 0.716 390 K HN 0.479 nan 8.250 nan 0.000 0.444 391 E N 1.595 121.792 120.200 -0.004 0.000 2.028 391 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 391 E C 1.959 178.554 176.600 -0.007 0.000 0.988 391 E CA 1.357 57.755 56.400 -0.005 0.000 0.799 391 E CB -0.013 29.684 29.700 -0.004 0.000 0.755 391 E HN 0.186 nan 8.360 nan 0.000 0.447 392 K N 0.848 121.242 120.400 -0.009 0.000 2.103 392 K HA -0.181 4.137 4.320 -0.003 0.000 0.207 392 K C 2.344 178.935 176.600 -0.015 0.000 1.048 392 K CA 1.531 57.811 56.287 -0.012 0.000 0.930 392 K CB -0.113 32.380 32.500 -0.011 0.000 0.716 392 K HN -0.042 nan 8.250 nan 0.000 0.444 393 K N 0.155 120.547 120.400 -0.014 0.000 2.063 393 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 393 K C 1.922 178.509 176.600 -0.021 0.000 1.048 393 K CA 1.380 57.657 56.287 -0.018 0.000 0.928 393 K CB -0.181 32.312 32.500 -0.013 0.000 0.713 393 K HN 0.221 nan 8.250 nan 0.000 0.442 394 A N 1.348 124.160 122.820 -0.013 0.000 1.898 394 A HA -0.131 4.188 4.320 -0.003 0.000 0.216 394 A C 2.086 179.661 177.584 -0.015 0.000 1.181 394 A CA 1.332 53.364 52.037 -0.009 0.000 0.620 394 A CB -0.435 18.564 19.000 -0.001 0.000 0.819 394 A HN 0.322 nan 8.150 nan 0.000 0.442 395 R N -0.716 119.775 120.500 -0.015 0.000 2.115 395 R HA -0.054 4.284 4.340 -0.003 0.000 0.230 395 R C 1.982 178.264 176.300 -0.031 0.000 1.111 395 R CA 1.280 57.370 56.100 -0.017 0.000 0.976 395 R CB -0.387 29.905 30.300 -0.014 0.000 0.870 395 R HN 0.418 nan 8.270 nan 0.000 0.445 396 V N 0.931 120.822 119.914 -0.039 0.000 2.323 396 V HA -0.206 3.912 4.120 -0.003 0.000 0.244 396 V C 1.957 177.994 176.094 -0.095 0.000 1.041 396 V CA 1.701 63.968 62.300 -0.055 0.000 1.025 396 V CB -0.370 31.425 31.823 -0.047 0.000 0.656 396 V HN 0.318 nan 8.190 nan 0.000 0.451 397 E N -0.245 119.892 120.200 -0.104 0.000 2.097 397 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 397 E C 2.037 178.472 176.600 -0.275 0.000 1.000 397 E CA 1.600 57.885 56.400 -0.192 0.000 0.804 397 E CB -0.149 29.490 29.700 -0.102 0.000 0.740 397 E HN 0.579 nan 8.360 nan 0.000 0.454 398 D N -0.122 120.219 120.400 -0.098 0.000 2.077 398 D HA -0.104 4.534 4.640 -0.003 0.000 0.196 398 D C 1.979 178.259 176.300 -0.034 0.000 0.986 398 D CA 1.252 55.245 54.000 -0.013 0.000 0.829 398 D CB -0.115 40.698 40.800 0.023 0.000 0.983 398 D HN 0.121 nan 8.370 nan 0.000 0.453 399 A N 0.867 123.662 122.820 -0.042 0.000 2.032 399 A HA -0.196 4.122 4.320 -0.003 0.000 0.221 399 A C 2.150 179.705 177.584 -0.048 0.000 1.165 399 A CA 1.049 53.068 52.037 -0.031 0.000 0.645 399 A CB -0.618 18.363 19.000 -0.030 0.000 0.807 399 A HN 0.263 nan 8.150 nan 0.000 0.453 400 L N -0.737 120.416 121.223 -0.116 0.000 2.005 400 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 400 L C 2.442 179.265 176.870 -0.079 0.000 1.072 400 L CA 2.225 56.984 54.840 -0.135 0.000 0.744 400 L CB -0.843 41.078 42.059 -0.231 0.000 0.895 400 L HN 0.522 nan 8.230 nan 0.000 0.433 401 H N -0.252 118.817 119.070 -0.001 0.000 2.319 401 H HA -0.110 4.445 4.556 -0.003 0.000 0.299 401 H C 2.133 177.462 175.328 0.002 0.000 1.092 401 H CA 1.434 57.482 56.048 -0.000 0.000 1.302 401 H CB -0.839 28.923 29.762 -0.001 0.000 1.373 401 H HN 0.490 nan 8.280 nan 0.000 0.497 402 A N 0.718 123.611 122.820 0.123 0.000 1.849 402 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 402 A C 2.693 180.304 177.584 0.045 0.000 1.202 402 A CA 2.766 54.843 52.037 0.068 0.000 0.629 402 A CB -1.196 17.829 19.000 0.042 0.000 0.834 402 A HN 0.469 nan 8.150 nan 0.000 0.447 403 T N -0.542 114.028 114.554 0.027 0.000 2.759 403 T HA -0.160 4.188 4.350 -0.003 0.000 0.269 403 T C 2.122 176.836 174.700 0.024 0.000 1.042 403 T CA 1.377 63.488 62.100 0.017 0.000 1.140 403 T CB -0.275 68.595 68.868 0.003 0.000 0.864 403 T HN 0.291 nan 8.240 nan 0.000 0.455 404 R N 1.155 121.676 120.500 0.036 0.000 2.091 404 R HA 0.053 4.392 4.340 -0.003 0.000 0.238 404 R C 2.591 178.916 176.300 0.041 0.000 1.136 404 R CA 1.700 57.826 56.100 0.043 0.000 0.959 404 R CB -0.995 29.349 30.300 0.072 0.000 0.856 404 R HN 0.462 nan 8.270 nan 0.000 0.437 405 A N 0.046 122.894 122.820 0.047 0.000 1.968 405 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 405 A C 2.287 179.887 177.584 0.028 0.000 1.169 405 A CA 1.446 53.505 52.037 0.037 0.000 0.638 405 A CB -0.419 18.605 19.000 0.041 0.000 0.812 405 A HN 0.369 nan 8.150 nan 0.000 0.446 406 A N -0.489 122.347 122.820 0.026 0.000 1.898 406 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 406 A C 2.163 179.757 177.584 0.017 0.000 1.181 406 A CA 1.636 53.684 52.037 0.020 0.000 0.620 406 A CB -0.881 18.129 19.000 0.017 0.000 0.819 406 A HN 0.349 nan 8.150 nan 0.000 0.442 407 V N 0.170 120.094 119.914 0.017 0.000 2.490 407 V HA -0.265 3.853 4.120 -0.003 0.000 0.250 407 V C 2.398 178.501 176.094 0.015 0.000 1.061 407 V CA 2.317 64.626 62.300 0.015 0.000 1.064 407 V CB -0.719 31.113 31.823 0.015 0.000 0.670 407 V HN 0.637 nan 8.190 nan 0.000 0.461 408 E N -0.383 119.827 120.200 0.018 0.000 2.072 408 E HA -0.130 4.219 4.350 -0.003 0.000 0.190 408 E C 1.524 178.133 176.600 0.015 0.000 0.982 408 E CA 1.196 57.607 56.400 0.017 0.000 0.803 408 E CB 0.076 29.788 29.700 0.020 0.000 0.755 408 E HN 0.655 nan 8.360 nan 0.000 0.453 409 E N -0.826 119.383 120.200 0.015 0.000 2.759 409 E HA 0.226 4.574 4.350 -0.003 0.000 0.220 409 E C 0.111 176.719 176.600 0.013 0.000 0.974 409 E CA 0.077 56.485 56.400 0.013 0.000 1.148 409 E CB 1.663 31.370 29.700 0.012 0.000 1.059 409 E HN 0.238 nan 8.360 nan 0.000 0.493 410 G N 1.159 109.967 108.800 0.014 0.000 2.693 410 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.226 410 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.226 410 G C -0.240 174.668 174.900 0.014 0.000 1.354 410 G CA -0.418 44.689 45.100 0.013 0.000 0.873 410 G HN 0.547 nan 8.290 nan 0.000 0.562 411 V N -2.728 117.194 119.914 0.013 0.000 3.040 411 V HA 0.990 5.109 4.120 -0.003 0.000 0.312 411 V C 0.567 176.669 176.094 0.014 0.000 1.115 411 V CA 0.158 62.466 62.300 0.013 0.000 0.998 411 V CB 1.322 33.152 31.823 0.011 0.000 1.042 411 V HN 2.476 nan 8.190 nan 0.000 0.433 412 V N -1.121 118.801 119.914 0.013 0.000 3.167 412 V HA 1.015 5.133 4.120 -0.003 0.000 0.310 412 V C 0.435 176.537 176.094 0.012 0.000 1.207 412 V CA -0.748 61.561 62.300 0.015 0.000 1.059 412 V CB 1.185 33.018 31.823 0.016 0.000 1.079 412 V HN 2.097 nan 8.190 nan 0.000 0.446 413 A N 0.515 123.343 122.820 0.014 0.000 2.520 413 A HA 0.656 4.974 4.320 -0.003 0.000 0.245 413 A C 0.825 178.410 177.584 0.001 0.000 1.072 413 A CA 0.691 52.731 52.037 0.006 0.000 0.761 413 A CB -0.462 18.543 19.000 0.009 0.000 1.004 413 A HN 1.952 nan 8.150 nan 0.000 0.499 414 G N 0.487 109.282 108.800 -0.009 0.000 2.574 414 G HA2 0.520 4.478 3.960 -0.003 0.000 0.248 414 G HA3 0.520 4.478 3.960 -0.003 0.000 0.248 414 G C 1.144 176.035 174.900 -0.016 0.000 1.422 414 G CA -0.090 45.005 45.100 -0.010 0.000 1.051 414 G HN 2.213 nan 8.290 nan 0.000 0.560 415 G N -1.957 106.833 108.800 -0.017 0.000 2.180 415 G HA2 0.192 4.151 3.960 -0.003 0.000 0.263 415 G HA3 0.192 4.151 3.960 -0.003 0.000 0.263 415 G C 1.538 176.440 174.900 0.002 0.000 0.989 415 G CA 1.312 46.403 45.100 -0.016 0.000 0.692 415 G HN 2.479 nan 8.290 nan 0.000 0.526 416 G N -2.316 106.486 108.800 0.004 0.000 2.162 416 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.260 416 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.260 416 G C 1.770 176.677 174.900 0.013 0.000 0.976 416 G CA 1.854 46.961 45.100 0.011 0.000 0.655 416 G HN 2.227 nan 8.290 nan 0.000 0.533 417 V N -1.720 118.200 119.914 0.009 0.000 2.951 417 V HA 0.483 4.601 4.120 -0.003 0.000 0.255 417 V C 2.675 178.782 176.094 0.021 0.000 1.088 417 V CA 1.816 64.125 62.300 0.014 0.000 1.109 417 V CB -0.290 31.533 31.823 -0.000 0.000 0.724 417 V HN 1.345 nan 8.190 nan 0.000 0.471 418 A N 0.842 123.673 122.820 0.018 0.000 1.883 418 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 418 A C 2.222 179.820 177.584 0.022 0.000 1.186 418 A CA 2.284 54.334 52.037 0.022 0.000 0.624 418 A CB -0.731 18.279 19.000 0.017 0.000 0.822 418 A HN 0.590 nan 8.150 nan 0.000 0.444 419 L N -1.022 120.213 121.223 0.019 0.000 2.083 419 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 419 L C 2.527 179.409 176.870 0.021 0.000 1.083 419 L CA 1.338 56.189 54.840 0.018 0.000 0.752 419 L CB -0.328 41.740 42.059 0.016 0.000 0.899 419 L HN 0.478 nan 8.230 nan 0.000 0.433 420 I N -0.447 120.137 120.570 0.024 0.000 2.315 420 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 420 I C 2.780 178.918 176.117 0.035 0.000 1.117 420 I CA 0.821 62.137 61.300 0.027 0.000 1.404 420 I CB 0.033 38.050 38.000 0.029 0.000 1.071 420 I HN 0.194 nan 8.210 nan 0.000 0.419 421 R N 0.459 120.984 120.500 0.040 0.000 2.070 421 R HA -0.138 4.200 4.340 -0.003 0.000 0.233 421 R C 2.047 178.369 176.300 0.037 0.000 1.137 421 R CA 2.125 58.254 56.100 0.048 0.000 0.945 421 R CB -1.115 29.217 30.300 0.054 0.000 0.845 421 R HN 0.225 nan 8.270 nan 0.000 0.430 422 V N 0.898 120.830 119.914 0.029 0.000 2.332 422 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 422 V C 2.308 178.414 176.094 0.019 0.000 1.055 422 V CA 2.040 64.354 62.300 0.022 0.000 1.038 422 V CB -0.836 30.997 31.823 0.017 0.000 0.651 422 V HN 0.588 nan 8.190 nan 0.000 0.450 423 A N 0.298 123.130 122.820 0.020 0.000 1.898 423 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 423 A C 2.537 180.133 177.584 0.018 0.000 1.181 423 A CA 2.162 54.210 52.037 0.017 0.000 0.620 423 A CB -0.821 18.189 19.000 0.016 0.000 0.819 423 A HN 0.711 nan 8.150 nan 0.000 0.442 424 S N -0.015 115.699 115.700 0.024 0.000 2.419 424 S HA -0.167 4.301 4.470 -0.003 0.000 0.235 424 S C 1.662 176.275 174.600 0.021 0.000 1.019 424 S CA 1.543 59.759 58.200 0.025 0.000 0.982 424 S CB -0.372 62.849 63.200 0.035 0.000 0.789 424 S HN 0.615 nan 8.310 nan 0.000 0.490 425 K N 0.578 120.991 120.400 0.021 0.000 2.365 425 K HA 0.250 4.568 4.320 -0.003 0.000 0.197 425 K C 0.958 177.565 176.600 0.013 0.000 1.042 425 K CA 0.473 56.770 56.287 0.017 0.000 0.987 425 K CB -0.161 32.350 32.500 0.018 0.000 0.779 425 K HN 0.437 nan 8.250 nan 0.000 0.484 426 L N 0.458 121.688 121.223 0.012 0.000 2.728 426 L HA 0.207 4.545 4.340 -0.003 0.000 0.235 426 L C 1.795 178.669 176.870 0.008 0.000 1.197 426 L CA -0.332 54.514 54.840 0.009 0.000 0.992 426 L CB 0.017 42.080 42.059 0.007 0.000 1.263 426 L HN 0.041 nan 8.230 nan 0.000 0.484 427 A N 0.162 122.987 122.820 0.009 0.000 1.940 427 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 427 A C 1.662 179.249 177.584 0.006 0.000 1.176 427 A CA 1.786 53.828 52.037 0.007 0.000 0.631 427 A CB -0.190 18.815 19.000 0.008 0.000 0.814 427 A HN 0.379 nan 8.150 nan 0.000 0.446 428 D N -1.002 119.401 120.400 0.005 0.000 2.339 428 D HA 0.145 4.784 4.640 -0.003 0.000 0.217 428 D C 0.208 176.510 176.300 0.003 0.000 1.050 428 D CA -0.195 53.807 54.000 0.004 0.000 0.856 428 D CB -0.106 40.697 40.800 0.003 0.000 0.922 428 D HN 0.338 nan 8.370 nan 0.000 0.518 429 L N 1.909 123.134 121.223 0.004 0.000 2.455 429 L HA 0.110 4.448 4.340 -0.003 0.000 0.272 429 L C 0.125 176.996 176.870 0.002 0.000 1.174 429 L CA 0.495 55.337 54.840 0.003 0.000 0.869 429 L CB 0.153 42.213 42.059 0.003 0.000 1.130 429 L HN -0.207 nan 8.230 nan 0.000 0.474 430 R N 3.252 123.753 120.500 0.002 0.000 2.836 430 R HA 0.711 5.049 4.340 -0.003 0.000 0.269 430 R C -0.247 176.053 176.300 0.001 0.000 1.010 430 R CA -0.381 55.720 56.100 0.001 0.000 0.930 430 R CB 1.496 31.796 30.300 0.001 0.000 1.218 430 R HN 0.813 nan 8.270 nan 0.000 0.473 431 G N -0.336 108.464 108.800 0.001 0.000 2.971 431 G HA2 0.216 4.174 3.960 -0.003 0.000 0.235 431 G HA3 0.216 4.174 3.960 -0.003 0.000 0.235 431 G C 0.094 174.994 174.900 0.000 0.000 1.351 431 G CA -0.275 44.826 45.100 0.000 0.000 1.039 431 G HN 0.423 nan 8.290 nan 0.000 0.563 432 Q N -0.658 119.142 119.800 0.000 0.000 2.311 432 Q HA 0.086 4.424 4.340 -0.003 0.000 0.203 432 Q C 0.274 176.275 176.000 0.001 0.000 0.954 432 Q CA 1.085 56.889 55.803 0.000 0.000 0.885 432 Q CB 0.043 28.781 28.738 0.000 0.000 0.963 432 Q HN 0.626 nan 8.270 nan 0.000 0.471 433 N N -2.157 116.543 118.700 0.001 0.000 2.972 433 N HA 0.058 4.796 4.740 -0.003 0.000 0.262 433 N C -0.080 175.430 175.510 0.001 0.000 1.478 433 N CA -0.549 52.501 53.050 0.001 0.000 0.841 433 N CB 0.517 39.004 38.487 0.001 0.000 1.512 433 N HN -0.305 nan 8.380 nan 0.000 0.548 434 E N -0.304 119.896 120.200 0.001 0.000 2.110 434 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 434 E C 0.502 177.103 176.600 0.002 0.000 0.988 434 E CA 1.592 57.993 56.400 0.001 0.000 0.804 434 E CB -0.375 29.325 29.700 0.001 0.000 0.745 434 E HN 0.595 nan 8.360 nan 0.000 0.458 435 D N 0.183 120.584 120.400 0.002 0.000 2.123 435 D HA -0.173 4.465 4.640 -0.003 0.000 0.196 435 D C 1.930 178.232 176.300 0.002 0.000 0.992 435 D CA 1.111 55.112 54.000 0.002 0.000 0.833 435 D CB -0.196 40.606 40.800 0.003 0.000 0.954 435 D HN 0.406 nan 8.370 nan 0.000 0.455 436 Q N 0.239 120.041 119.800 0.002 0.000 2.124 436 Q HA -0.106 4.233 4.340 -0.003 0.000 0.202 436 Q C 1.888 177.889 176.000 0.002 0.000 0.977 436 Q CA 0.658 56.462 55.803 0.002 0.000 0.850 436 Q CB -0.080 28.659 28.738 0.001 0.000 0.901 436 Q HN 0.262 nan 8.270 nan 0.000 0.429 437 N N 0.346 119.047 118.700 0.002 0.000 2.120 437 N HA -0.127 4.611 4.740 -0.003 0.000 0.188 437 N C 1.916 177.428 175.510 0.002 0.000 1.024 437 N CA 1.064 54.115 53.050 0.002 0.000 0.852 437 N CB -0.310 38.178 38.487 0.002 0.000 1.003 437 N HN 0.057 nan 8.380 nan 0.000 0.424 438 V N 0.951 120.866 119.914 0.003 0.000 2.343 438 V HA -0.162 3.956 4.120 -0.003 0.000 0.247 438 V C 2.470 178.566 176.094 0.003 0.000 1.051 438 V CA 2.010 64.312 62.300 0.003 0.000 1.036 438 V CB -1.261 30.564 31.823 0.003 0.000 0.654 438 V HN 0.340 nan 8.190 nan 0.000 0.451 439 G N 0.052 108.854 108.800 0.003 0.000 2.446 439 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 439 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 439 G C 1.562 176.464 174.900 0.003 0.000 1.168 439 G CA 1.185 46.288 45.100 0.004 0.000 0.771 439 G HN 0.492 nan 8.290 nan 0.000 0.551 440 I N 0.322 120.894 120.570 0.003 0.000 2.208 440 I HA -0.157 4.011 4.170 -0.003 0.000 0.245 440 I C 2.699 178.819 176.117 0.004 0.000 1.097 440 I CA 1.080 62.382 61.300 0.003 0.000 1.363 440 I CB -0.161 37.841 38.000 0.002 0.000 1.051 440 I HN 0.035 nan 8.210 nan 0.000 0.413 441 K N 0.575 120.977 120.400 0.004 0.000 2.148 441 K HA -0.057 4.261 4.320 -0.003 0.000 0.204 441 K C 2.146 178.749 176.600 0.005 0.000 1.050 441 K CA 0.927 57.217 56.287 0.005 0.000 0.942 441 K CB -0.607 31.895 32.500 0.004 0.000 0.724 441 K HN 0.217 nan 8.250 nan 0.000 0.446 442 V N 1.675 121.592 119.914 0.005 0.000 2.295 442 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 442 V C 2.476 178.574 176.094 0.006 0.000 1.049 442 V CA 2.055 64.358 62.300 0.005 0.000 1.024 442 V CB -0.765 31.061 31.823 0.006 0.000 0.648 442 V HN 0.289 nan 8.190 nan 0.000 0.447 443 A N -0.308 122.515 122.820 0.006 0.000 1.873 443 A HA -0.113 4.205 4.320 -0.003 0.000 0.215 443 A C 2.189 179.777 177.584 0.007 0.000 1.186 443 A CA 1.625 53.666 52.037 0.006 0.000 0.616 443 A CB -0.530 18.473 19.000 0.004 0.000 0.823 443 A HN 0.492 nan 8.150 nan 0.000 0.442 444 L N -1.279 119.948 121.223 0.007 0.000 2.083 444 L HA -0.170 4.169 4.340 -0.003 0.000 0.209 444 L C 2.829 179.705 176.870 0.009 0.000 1.083 444 L CA 1.519 56.363 54.840 0.008 0.000 0.752 444 L CB -0.499 41.564 42.059 0.008 0.000 0.899 444 L HN 0.401 nan 8.230 nan 0.000 0.433 445 R N 0.025 120.530 120.500 0.008 0.000 2.075 445 R HA -0.119 4.219 4.340 -0.003 0.000 0.232 445 R C 2.407 178.711 176.300 0.008 0.000 1.126 445 R CA 1.296 57.400 56.100 0.007 0.000 0.963 445 R CB -0.224 30.080 30.300 0.006 0.000 0.858 445 R HN 0.343 nan 8.270 nan 0.000 0.435 446 A N 0.562 123.387 122.820 0.008 0.000 1.972 446 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 446 A C 2.030 179.620 177.584 0.010 0.000 1.169 446 A CA 1.242 53.285 52.037 0.009 0.000 0.635 446 A CB -0.378 18.628 19.000 0.010 0.000 0.810 446 A HN 0.285 nan 8.150 nan 0.000 0.446 447 M N -0.608 118.999 119.600 0.011 0.000 2.539 447 M HA -0.131 4.347 4.480 -0.003 0.000 0.261 447 M C 1.379 177.687 176.300 0.013 0.000 1.069 447 M CA 1.069 56.377 55.300 0.012 0.000 1.081 447 M CB -0.233 32.374 32.600 0.012 0.000 1.412 447 M HN 0.470 nan 8.290 nan 0.000 0.482 448 E N -0.103 120.103 120.200 0.011 0.000 2.447 448 E HA 0.054 4.402 4.350 -0.003 0.000 0.195 448 E C 2.032 178.637 176.600 0.008 0.000 1.028 448 E CA 0.318 56.724 56.400 0.010 0.000 0.876 448 E CB 0.140 29.845 29.700 0.009 0.000 0.885 448 E HN 0.479 nan 8.360 nan 0.000 0.500 449 A N 2.470 125.295 122.820 0.008 0.000 1.859 449 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 449 A C -0.352 177.237 177.584 0.008 0.000 1.198 449 A CA 1.493 53.535 52.037 0.007 0.000 0.629 449 A CB -1.580 17.426 19.000 0.009 0.000 0.830 449 A HN 0.122 nan 8.150 nan 0.000 0.446 450 P HA -0.203 nan 4.420 nan 0.000 0.214 450 P C 1.875 179.181 177.300 0.011 0.000 1.169 450 P CA 1.228 64.335 63.100 0.011 0.000 0.908 450 P CB -0.175 31.532 31.700 0.012 0.000 0.791 451 L N -0.936 120.294 121.223 0.011 0.000 1.990 451 L HA -0.258 4.080 4.340 -0.003 0.000 0.213 451 L C 2.540 179.413 176.870 0.005 0.000 1.072 451 L CA 1.877 56.725 54.840 0.013 0.000 0.755 451 L CB -0.360 41.706 42.059 0.012 0.000 0.889 451 L HN -0.153 nan 8.230 nan 0.000 0.432 452 R N -0.729 119.770 120.500 -0.002 0.000 2.096 452 R HA -0.276 4.062 4.340 -0.003 0.000 0.240 452 R C 2.303 178.601 176.300 -0.004 0.000 1.139 452 R CA 2.050 58.144 56.100 -0.010 0.000 0.952 452 R CB -0.422 29.873 30.300 -0.007 0.000 0.854 452 R HN 0.396 nan 8.270 nan 0.000 0.436 453 Q N 0.955 120.757 119.800 0.002 0.000 2.050 453 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 453 Q C 1.863 177.869 176.000 0.009 0.000 0.980 453 Q CA 1.684 57.490 55.803 0.005 0.000 0.840 453 Q CB -0.217 28.524 28.738 0.006 0.000 0.898 453 Q HN 0.368 nan 8.270 nan 0.000 0.424 454 I N -0.625 119.954 120.570 0.014 0.000 2.151 454 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 454 I C 2.084 178.223 176.117 0.038 0.000 1.080 454 I CA 1.239 62.553 61.300 0.024 0.000 1.339 454 I CB -0.430 37.589 38.000 0.032 0.000 1.039 454 I HN 0.097 nan 8.210 nan 0.000 0.409 455 V N 0.586 120.521 119.914 0.034 0.000 2.407 455 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 455 V C 2.365 178.466 176.094 0.012 0.000 1.055 455 V CA 1.571 63.887 62.300 0.026 0.000 1.049 455 V CB -0.503 31.285 31.823 -0.059 0.000 0.662 455 V HN 0.356 nan 8.190 nan 0.000 0.455 456 L N 0.788 122.013 121.223 0.003 0.000 2.046 456 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 456 L C 2.167 179.042 176.870 0.009 0.000 1.077 456 L CA 1.933 56.774 54.840 0.002 0.000 0.747 456 L CB -0.832 41.227 42.059 0.000 0.000 0.896 456 L HN 0.309 nan 8.230 nan 0.000 0.432 457 N N -1.144 117.564 118.700 0.012 0.000 2.289 457 N HA -0.155 4.584 4.740 -0.003 0.000 0.184 457 N C 1.729 177.249 175.510 0.017 0.000 1.016 457 N CA 1.574 54.631 53.050 0.012 0.000 0.872 457 N CB -0.740 37.754 38.487 0.011 0.000 0.973 457 N HN 0.414 nan 8.380 nan 0.000 0.433 458 C N -0.433 118.884 119.300 0.028 0.000 2.522 458 C HA 0.242 4.700 4.460 -0.003 0.000 0.271 458 C C 1.583 176.593 174.990 0.033 0.000 1.425 458 C CA 0.364 59.404 59.018 0.037 0.000 1.751 458 C CB -1.258 26.526 27.740 0.072 0.000 1.775 458 C HN 0.630 nan 8.230 nan 0.000 0.557 459 G N 1.118 109.932 108.800 0.023 0.000 2.149 459 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.235 459 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.235 459 G C -0.297 174.614 174.900 0.018 0.000 1.018 459 G CA 0.137 45.247 45.100 0.017 0.000 0.728 459 G HN 0.512 nan 8.290 nan 0.000 0.508 460 E N -0.162 120.047 120.200 0.014 0.000 2.281 460 E HA 0.438 4.787 4.350 -0.003 0.000 0.257 460 E C 0.010 176.595 176.600 -0.025 0.000 0.971 460 E CA -0.860 55.539 56.400 -0.001 0.000 0.839 460 E CB 0.823 30.519 29.700 -0.007 0.000 1.238 460 E HN 0.441 nan 8.360 nan 0.000 0.412 461 E N 1.789 121.967 120.200 -0.037 0.000 2.070 461 E HA 0.109 4.457 4.350 -0.003 0.000 0.282 461 E C -1.712 174.851 176.600 -0.061 0.000 1.104 461 E CA -1.563 54.815 56.400 -0.037 0.000 0.876 461 E CB 0.799 30.485 29.700 -0.025 0.000 1.055 461 E HN 0.113 nan 8.360 nan 0.000 0.401 462 P HA -0.237 nan 4.420 nan 0.000 0.216 462 P C 1.038 178.308 177.300 -0.050 0.000 1.157 462 P CA 1.275 64.342 63.100 -0.055 0.000 0.880 462 P CB 0.300 31.982 31.700 -0.030 0.000 0.791 463 S N -0.712 114.969 115.700 -0.032 0.000 2.359 463 S HA -0.136 4.332 4.470 -0.003 0.000 0.224 463 S C 2.024 176.610 174.600 -0.023 0.000 1.035 463 S CA 1.530 59.717 58.200 -0.021 0.000 1.018 463 S CB -1.403 61.789 63.200 -0.014 0.000 0.876 463 S HN -0.035 nan 8.310 nan 0.000 0.448 464 V N 1.555 121.451 119.914 -0.030 0.000 2.261 464 V HA -0.141 3.977 4.120 -0.003 0.000 0.246 464 V C 2.375 178.456 176.094 -0.023 0.000 1.047 464 V CA 1.527 63.813 62.300 -0.024 0.000 1.015 464 V CB -0.861 30.948 31.823 -0.022 0.000 0.642 464 V HN 0.351 nan 8.190 nan 0.000 0.446 465 V N 0.400 120.267 119.914 -0.079 0.000 2.343 465 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 465 V C 2.739 178.815 176.094 -0.030 0.000 1.051 465 V CA 1.982 64.208 62.300 -0.124 0.000 1.036 465 V CB -1.237 30.297 31.823 -0.482 0.000 0.654 465 V HN 0.551 nan 8.190 nan 0.000 0.451 466 A N 0.327 123.123 122.820 -0.040 0.000 1.908 466 A HA -0.303 4.015 4.320 -0.003 0.000 0.218 466 A C 2.075 179.676 177.584 0.028 0.000 1.181 466 A CA 2.454 54.489 52.037 -0.003 0.000 0.627 466 A CB -0.850 18.145 19.000 -0.009 0.000 0.818 466 A HN 0.600 nan 8.150 nan 0.000 0.445 467 N N -0.666 118.046 118.700 0.019 0.000 2.058 467 N HA -0.115 4.623 4.740 -0.003 0.000 0.191 467 N C 1.752 177.290 175.510 0.046 0.000 1.037 467 N CA 2.265 55.330 53.050 0.025 0.000 0.848 467 N CB -0.442 38.050 38.487 0.008 0.000 1.021 467 N HN 0.405 nan 8.380 nan 0.000 0.422 468 T N -0.301 114.285 114.554 0.053 0.000 2.684 468 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 468 T C 1.968 176.783 174.700 0.191 0.000 1.036 468 T CA 1.294 63.428 62.100 0.058 0.000 1.148 468 T CB -0.466 68.361 68.868 -0.067 0.000 0.863 468 T HN 0.009 nan 8.240 nan 0.000 0.436 469 V N 1.476 121.523 119.914 0.222 0.000 2.343 469 V HA -0.182 3.936 4.120 -0.003 0.000 0.247 469 V C 2.472 178.684 176.094 0.197 0.000 1.051 469 V CA 1.565 63.993 62.300 0.214 0.000 1.036 469 V CB -0.488 31.405 31.823 0.116 0.000 0.654 469 V HN 0.470 nan 8.190 nan 0.000 0.451 470 K N 0.120 120.595 120.400 0.125 0.000 2.147 470 K HA -0.123 4.196 4.320 -0.003 0.000 0.205 470 K C 2.200 178.859 176.600 0.098 0.000 1.049 470 K CA 1.343 57.686 56.287 0.095 0.000 0.936 470 K CB -0.549 31.985 32.500 0.058 0.000 0.722 470 K HN 0.584 nan 8.250 nan 0.000 0.446 471 G N 1.132 109.994 108.800 0.104 0.000 2.422 471 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.218 471 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.218 471 G C 0.871 175.807 174.900 0.061 0.000 1.140 471 G CA 0.740 45.879 45.100 0.065 0.000 0.775 471 G HN 0.386 nan 8.290 nan 0.000 0.545 472 G N -0.753 108.147 108.800 0.165 0.000 2.525 472 G HA2 0.447 4.406 3.960 -0.003 0.000 0.276 472 G HA3 0.447 4.406 3.960 -0.003 0.000 0.276 472 G C -0.681 174.284 174.900 0.107 0.000 1.388 472 G CA -0.254 44.889 45.100 0.073 0.000 1.050 472 G HN 0.209 nan 8.290 nan 0.000 0.520 473 D N -2.140 118.318 120.400 0.097 0.000 2.559 473 D HA 0.496 5.134 4.640 -0.003 0.000 0.250 473 D C 0.880 177.256 176.300 0.126 0.000 1.135 473 D CA 0.558 54.611 54.000 0.088 0.000 0.955 473 D CB 1.615 42.430 40.800 0.025 0.000 1.442 473 D HN 0.829 nan 8.370 nan 0.000 0.471 474 G N 1.060 109.913 108.800 0.087 0.000 2.627 474 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.312 474 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.312 474 G C 0.327 175.290 174.900 0.105 0.000 1.299 474 G CA 0.581 45.730 45.100 0.082 0.000 0.989 474 G HN 0.589 nan 8.290 nan 0.000 0.547 475 N N 0.100 118.860 118.700 0.100 0.000 2.375 475 N HA 0.303 5.041 4.740 -0.003 0.000 0.220 475 N C 0.024 175.609 175.510 0.125 0.000 1.170 475 N CA 0.098 53.202 53.050 0.090 0.000 0.833 475 N CB 0.079 38.601 38.487 0.058 0.000 1.069 475 N HN 0.533 nan 8.380 nan 0.000 0.479 476 Y N 0.652 120.983 120.300 0.052 0.000 2.402 476 Y HA 0.507 5.055 4.550 -0.003 0.000 0.333 476 Y C 0.706 176.669 175.900 0.104 0.000 1.076 476 Y CA -0.233 57.913 58.100 0.076 0.000 1.299 476 Y CB 0.123 38.629 38.460 0.077 0.000 1.197 476 Y HN 0.045 nan 8.280 nan 0.000 0.517 477 G N 4.137 112.654 108.800 -0.471 0.000 2.846 477 G HA2 0.249 4.207 3.960 -0.003 0.000 0.299 477 G HA3 0.249 4.207 3.960 -0.003 0.000 0.299 477 G C -2.388 172.297 174.900 -0.359 0.000 1.242 477 G CA -0.898 43.986 45.100 -0.360 0.000 0.800 477 G HN 0.564 nan 8.290 nan 0.000 0.538 478 Y N 1.479 121.537 120.300 -0.403 0.000 2.328 478 Y HA 0.566 5.114 4.550 -0.003 0.000 0.337 478 Y C -0.161 175.521 175.900 -0.362 0.000 0.966 478 Y CA -1.401 56.340 58.100 -0.598 0.000 1.136 478 Y CB 1.561 39.623 38.460 -0.664 0.000 1.170 478 Y HN 0.397 nan 8.280 nan 0.000 0.470 479 N N 5.141 123.366 118.700 -0.792 0.000 2.508 479 N HA 0.129 4.867 4.740 -0.003 0.000 0.253 479 N C 0.703 175.679 175.510 -0.889 0.000 1.145 479 N CA 0.679 53.373 53.050 -0.594 0.000 0.973 479 N CB 1.044 39.297 38.487 -0.391 0.000 1.305 479 N HN 0.941 nan 8.380 nan 0.000 0.506 480 A N 3.827 126.253 122.820 -0.657 0.000 1.986 480 A HA -0.165 4.153 4.320 -0.003 0.000 0.220 480 A C 2.104 179.515 177.584 -0.287 0.000 1.171 480 A CA 1.938 53.718 52.037 -0.430 0.000 0.640 480 A CB -0.614 18.352 19.000 -0.057 0.000 0.811 480 A HN 0.698 nan 8.150 nan 0.000 0.451 481 A N -0.850 121.826 122.820 -0.239 0.000 1.930 481 A HA -0.030 4.289 4.320 -0.003 0.000 0.217 481 A C 2.229 179.720 177.584 -0.155 0.000 1.175 481 A CA 2.328 54.274 52.037 -0.152 0.000 0.627 481 A CB -0.761 18.168 19.000 -0.119 0.000 0.815 481 A HN 0.906 nan 8.150 nan 0.000 0.443 482 T N -4.350 110.070 114.554 -0.223 0.000 3.040 482 T HA 0.280 4.628 4.350 -0.003 0.000 0.266 482 T C 0.220 174.806 174.700 -0.190 0.000 1.005 482 T CA 0.672 62.672 62.100 -0.168 0.000 0.906 482 T CB -0.222 68.564 68.868 -0.137 0.000 1.082 482 T HN 0.558 nan 8.240 nan 0.000 0.531 483 E N 0.862 120.849 120.200 -0.354 0.000 2.791 483 E HA -0.141 4.208 4.350 -0.003 0.000 0.271 483 E C -0.861 175.624 176.600 -0.192 0.000 1.044 483 E CA 0.623 56.853 56.400 -0.283 0.000 0.814 483 E CB -1.145 28.572 29.700 0.029 0.000 1.400 483 E HN 0.614 nan 8.360 nan 0.000 0.423 484 E N 0.105 120.111 120.200 -0.323 0.000 2.183 484 E HA 0.360 4.708 4.350 -0.003 0.000 0.271 484 E C -0.470 176.032 176.600 -0.164 0.000 0.919 484 E CA -0.548 55.790 56.400 -0.103 0.000 0.781 484 E CB 0.805 30.469 29.700 -0.060 0.000 1.140 484 E HN 0.060 nan 8.360 nan 0.000 0.402 485 Y N 0.342 120.657 120.300 0.026 0.000 2.320 485 Y HA 0.610 5.158 4.550 -0.003 0.000 0.324 485 Y C 1.176 177.098 175.900 0.038 0.000 1.190 485 Y CA 0.277 58.368 58.100 -0.015 0.000 1.215 485 Y CB 1.883 40.397 38.460 0.090 0.000 1.221 485 Y HN 0.668 nan 8.280 nan 0.000 0.486 486 G N 1.062 109.923 108.800 0.102 0.000 2.336 486 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.286 486 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.286 486 G C -1.776 173.216 174.900 0.153 0.000 1.269 486 G CA -1.196 44.036 45.100 0.220 0.000 0.873 486 G HN 0.512 nan 8.290 nan 0.000 0.494 487 N N 1.145 119.932 118.700 0.145 0.000 2.411 487 N HA 0.108 4.846 4.740 -0.003 0.000 0.259 487 N C 1.732 177.261 175.510 0.032 0.000 1.103 487 N CA -0.478 52.636 53.050 0.106 0.000 0.954 487 N CB 0.804 39.348 38.487 0.094 0.000 1.085 487 N HN 0.366 nan 8.380 nan 0.000 0.485 488 M N 3.593 123.196 119.600 0.005 0.000 2.082 488 M HA -0.193 4.285 4.480 -0.003 0.000 0.258 488 M C 1.706 177.998 176.300 -0.012 0.000 1.069 488 M CA 1.248 56.532 55.300 -0.026 0.000 1.102 488 M CB -0.684 31.898 32.600 -0.031 0.000 1.336 488 M HN 0.559 nan 8.290 nan 0.000 0.404 489 I N 0.415 120.989 120.570 0.007 0.000 2.226 489 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 489 I C 1.904 178.024 176.117 0.005 0.000 1.100 489 I CA 1.469 62.773 61.300 0.007 0.000 1.374 489 I CB -1.679 36.331 38.000 0.015 0.000 1.057 489 I HN 0.243 nan 8.210 nan 0.000 0.413 490 D N 0.781 121.189 120.400 0.012 0.000 2.144 490 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 490 D C 2.149 178.449 176.300 -0.000 0.000 0.984 490 D CA 1.153 55.160 54.000 0.011 0.000 0.834 490 D CB -0.200 40.613 40.800 0.023 0.000 0.955 490 D HN 0.346 nan 8.370 nan 0.000 0.465 491 M N -0.451 119.143 119.600 -0.009 0.000 2.682 491 M HA 0.133 4.611 4.480 -0.003 0.000 0.235 491 M C 0.990 177.272 176.300 -0.031 0.000 1.114 491 M CA 0.450 55.735 55.300 -0.026 0.000 1.053 491 M CB 0.260 32.832 32.600 -0.048 0.000 1.599 491 M HN 0.046 nan 8.290 nan 0.000 0.520 492 G N 2.080 110.867 108.800 -0.021 0.000 2.198 492 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 492 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 492 G C -0.019 174.865 174.900 -0.026 0.000 1.025 492 G CA -0.076 45.012 45.100 -0.020 0.000 0.769 492 G HN 0.557 nan 8.290 nan 0.000 0.507 493 I N 0.784 121.335 120.570 -0.032 0.000 2.412 493 I HA 0.503 4.671 4.170 -0.003 0.000 0.279 493 I C 0.241 176.343 176.117 -0.025 0.000 1.063 493 I CA -0.898 60.380 61.300 -0.038 0.000 1.193 493 I CB 0.472 38.434 38.000 -0.063 0.000 1.370 493 I HN 0.220 nan 8.210 nan 0.000 0.479 494 L N 2.817 124.031 121.223 -0.015 0.000 2.322 494 L HA 0.825 5.163 4.340 -0.003 0.000 0.252 494 L C -1.135 175.734 176.870 -0.001 0.000 1.055 494 L CA -0.675 54.161 54.840 -0.006 0.000 0.849 494 L CB 1.460 43.519 42.059 -0.001 0.000 1.446 494 L HN 0.024 nan 8.230 nan 0.000 0.416 495 D N -0.714 119.688 120.400 0.005 0.000 2.819 495 D HA 0.432 5.070 4.640 -0.003 0.000 0.232 495 D C -2.824 173.484 176.300 0.013 0.000 1.160 495 D CA -1.097 52.908 54.000 0.010 0.000 0.858 495 D CB 2.734 43.540 40.800 0.010 0.000 1.610 495 D HN 0.366 nan 8.370 nan 0.000 0.481 496 P HA 0.074 nan 4.420 nan 0.000 0.267 496 P C 0.883 178.194 177.300 0.018 0.000 1.209 496 P CA 0.111 63.223 63.100 0.019 0.000 0.763 496 P CB 0.617 32.332 31.700 0.025 0.000 0.816 497 T N 2.626 117.190 114.554 0.016 0.000 2.760 497 T HA -0.240 4.109 4.350 -0.003 0.000 0.269 497 T C 1.610 176.319 174.700 0.016 0.000 1.047 497 T CA 1.409 63.518 62.100 0.015 0.000 1.139 497 T CB -0.278 68.597 68.868 0.013 0.000 0.855 497 T HN 0.499 nan 8.240 nan 0.000 0.471 498 K N 0.865 121.276 120.400 0.018 0.000 2.097 498 K HA -0.104 4.215 4.320 -0.003 0.000 0.206 498 K C 2.441 179.059 176.600 0.029 0.000 1.049 498 K CA 1.485 57.785 56.287 0.021 0.000 0.933 498 K CB -0.268 32.247 32.500 0.024 0.000 0.717 498 K HN 0.383 nan 8.250 nan 0.000 0.442 499 V N -0.967 118.966 119.914 0.031 0.000 2.358 499 V HA -0.153 3.965 4.120 -0.003 0.000 0.246 499 V C 1.822 177.938 176.094 0.038 0.000 1.047 499 V CA 2.203 64.525 62.300 0.037 0.000 1.035 499 V CB -0.829 31.012 31.823 0.030 0.000 0.658 499 V HN 0.243 nan 8.190 nan 0.000 0.452 500 T N 0.539 115.109 114.554 0.027 0.000 2.708 500 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 500 T C 1.989 176.701 174.700 0.021 0.000 1.037 500 T CA 2.168 64.282 62.100 0.024 0.000 1.146 500 T CB -0.399 68.479 68.868 0.017 0.000 0.865 500 T HN 0.617 nan 8.240 nan 0.000 0.435 501 R N 0.922 121.429 120.500 0.013 0.000 2.083 501 R HA -0.120 4.219 4.340 -0.003 0.000 0.237 501 R C 2.550 178.843 176.300 -0.011 0.000 1.137 501 R CA 1.912 58.010 56.100 -0.004 0.000 0.951 501 R CB -0.410 29.883 30.300 -0.011 0.000 0.851 501 R HN 0.247 nan 8.270 nan 0.000 0.434 502 S N 0.571 116.283 115.700 0.020 0.000 2.348 502 S HA -0.156 4.312 4.470 -0.003 0.000 0.221 502 S C 2.070 176.757 174.600 0.145 0.000 1.033 502 S CA 1.229 59.468 58.200 0.066 0.000 1.010 502 S CB -0.427 62.877 63.200 0.173 0.000 0.891 502 S HN 0.595 nan 8.310 nan 0.000 0.442 503 A N 1.474 124.369 122.820 0.125 0.000 1.892 503 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 503 A C 2.173 179.811 177.584 0.090 0.000 1.188 503 A CA 1.822 53.929 52.037 0.117 0.000 0.631 503 A CB -0.892 18.148 19.000 0.066 0.000 0.822 503 A HN 0.411 nan 8.150 nan 0.000 0.447 504 L N -0.246 121.003 121.223 0.043 0.000 1.994 504 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 504 L C 2.596 179.466 176.870 0.000 0.000 1.071 504 L CA 2.505 57.357 54.840 0.020 0.000 0.745 504 L CB -0.857 41.204 42.059 0.004 0.000 0.892 504 L HN 0.535 nan 8.230 nan 0.000 0.431 505 Q N -1.695 118.072 119.800 -0.055 0.000 2.096 505 Q HA -0.256 4.082 4.340 -0.003 0.000 0.204 505 Q C 2.189 178.106 176.000 -0.137 0.000 0.982 505 Q CA 2.160 57.882 55.803 -0.136 0.000 0.850 505 Q CB -0.417 28.170 28.738 -0.252 0.000 0.901 505 Q HN 0.520 nan 8.270 nan 0.000 0.422 506 Y N 0.266 120.564 120.300 -0.004 0.000 2.200 506 Y HA -0.177 4.371 4.550 -0.003 0.000 0.290 506 Y C 2.413 178.311 175.900 -0.003 0.000 1.137 506 Y CA 0.922 59.020 58.100 -0.005 0.000 1.163 506 Y CB -0.710 37.745 38.460 -0.007 0.000 0.988 506 Y HN 0.134 nan 8.280 nan 0.000 0.518 507 A N 0.096 123.006 122.820 0.150 0.000 1.858 507 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 507 A C 2.485 180.103 177.584 0.056 0.000 1.190 507 A CA 2.131 54.219 52.037 0.085 0.000 0.617 507 A CB -1.388 17.647 19.000 0.059 0.000 0.827 507 A HN 0.388 nan 8.150 nan 0.000 0.443 508 A N -0.738 122.103 122.820 0.035 0.000 1.978 508 A HA -0.138 4.180 4.320 -0.003 0.000 0.220 508 A C 2.455 180.051 177.584 0.019 0.000 1.170 508 A CA 2.351 54.398 52.037 0.017 0.000 0.636 508 A CB -0.928 18.071 19.000 -0.001 0.000 0.810 508 A HN 0.645 nan 8.150 nan 0.000 0.448 509 S N -0.920 114.797 115.700 0.028 0.000 2.343 509 S HA -0.140 4.328 4.470 -0.003 0.000 0.219 509 S C 1.985 176.613 174.600 0.046 0.000 1.033 509 S CA 1.765 59.986 58.200 0.034 0.000 1.014 509 S CB -0.648 62.587 63.200 0.059 0.000 0.915 509 S HN 0.615 nan 8.310 nan 0.000 0.435 510 V N 1.806 121.758 119.914 0.063 0.000 2.427 510 V HA 0.026 4.144 4.120 -0.003 0.000 0.248 510 V C 2.616 178.730 176.094 0.034 0.000 1.051 510 V CA 2.020 64.349 62.300 0.048 0.000 1.048 510 V CB -1.100 30.752 31.823 0.049 0.000 0.666 510 V HN 0.606 nan 8.190 nan 0.000 0.456 511 A N 0.088 122.927 122.820 0.032 0.000 1.902 511 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 511 A C 2.366 179.962 177.584 0.020 0.000 1.181 511 A CA 1.865 53.916 52.037 0.024 0.000 0.623 511 A CB -1.401 17.612 19.000 0.022 0.000 0.818 511 A HN 0.655 nan 8.150 nan 0.000 0.443 512 G N -0.245 108.567 108.800 0.019 0.000 2.418 512 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.217 512 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.217 512 G C 1.554 176.463 174.900 0.016 0.000 1.158 512 G CA 0.993 46.102 45.100 0.015 0.000 0.771 512 G HN 0.426 nan 8.290 nan 0.000 0.545 513 L N -0.299 120.936 121.223 0.020 0.000 2.017 513 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 513 L C 3.126 180.008 176.870 0.019 0.000 1.073 513 L CA 1.121 55.973 54.840 0.020 0.000 0.745 513 L CB -0.338 41.734 42.059 0.023 0.000 0.894 513 L HN 0.252 nan 8.230 nan 0.000 0.432 514 M N -0.597 119.015 119.600 0.020 0.000 2.117 514 M HA -0.219 4.259 4.480 -0.003 0.000 0.262 514 M C 2.302 178.613 176.300 0.018 0.000 1.065 514 M CA 1.796 57.107 55.300 0.020 0.000 1.114 514 M CB -0.343 32.269 32.600 0.020 0.000 1.361 514 M HN 0.192 nan 8.290 nan 0.000 0.408 515 I N 0.079 120.659 120.570 0.016 0.000 2.335 515 I HA -0.234 3.934 4.170 -0.003 0.000 0.251 515 I C 1.742 177.869 176.117 0.016 0.000 1.129 515 I CA 1.499 62.808 61.300 0.014 0.000 1.402 515 I CB -0.525 37.483 38.000 0.013 0.000 1.069 515 I HN 0.401 nan 8.210 nan 0.000 0.424 516 T N -3.044 111.520 114.554 0.017 0.000 3.251 516 T HA 0.166 4.514 4.350 -0.003 0.000 0.259 516 T C 0.419 175.132 174.700 0.022 0.000 0.998 516 T CA -0.318 61.793 62.100 0.018 0.000 0.905 516 T CB -0.396 68.482 68.868 0.016 0.000 1.067 516 T HN -0.065 nan 8.240 nan 0.000 0.569 517 T N 1.992 116.559 114.554 0.022 0.000 2.767 517 T HA 0.359 4.708 4.350 -0.003 0.000 0.284 517 T C 0.512 175.230 174.700 0.030 0.000 0.973 517 T CA -0.579 61.535 62.100 0.024 0.000 0.996 517 T CB 1.727 70.607 68.868 0.021 0.000 0.927 517 T HN 0.094 nan 8.240 nan 0.000 0.456 518 E N 0.604 120.829 120.200 0.042 0.000 2.465 518 E HA 0.181 4.529 4.350 -0.003 0.000 0.209 518 E C 0.072 176.717 176.600 0.075 0.000 0.951 518 E CA 0.139 56.583 56.400 0.073 0.000 0.997 518 E CB 0.746 30.506 29.700 0.101 0.000 1.025 518 E HN 0.549 nan 8.360 nan 0.000 0.500 519 C N 0.569 119.871 119.300 0.003 0.000 2.783 519 C HA 0.681 5.139 4.460 -0.003 0.000 0.312 519 C C -1.319 173.606 174.990 -0.108 0.000 1.182 519 C CA -0.587 58.345 59.018 -0.144 0.000 1.432 519 C CB 0.541 28.195 27.740 -0.142 0.000 1.933 519 C HN 0.128 nan 8.230 nan 0.000 0.473 520 M N 4.962 124.483 119.600 -0.131 0.000 2.327 520 M HA 0.561 5.040 4.480 -0.003 0.000 0.298 520 M C -1.191 175.162 176.300 0.088 0.000 1.065 520 M CA -0.549 54.782 55.300 0.050 0.000 0.916 520 M CB 2.101 34.851 32.600 0.250 0.000 1.630 520 M HN 0.349 nan 8.290 nan 0.000 0.442 521 V N 1.472 121.400 119.914 0.022 0.000 2.487 521 V HA 0.741 4.859 4.120 -0.003 0.000 0.298 521 V C -0.271 175.764 176.094 -0.099 0.000 1.028 521 V CA -0.377 61.913 62.300 -0.017 0.000 0.860 521 V CB 1.917 33.718 31.823 -0.036 0.000 0.991 521 V HN 0.956 nan 8.190 nan 0.000 0.427 522 T N 2.363 116.807 114.554 -0.183 0.000 2.812 522 T HA 0.460 4.808 4.350 -0.003 0.000 0.294 522 T C -1.025 173.558 174.700 -0.195 0.000 1.159 522 T CA -0.505 61.426 62.100 -0.281 0.000 1.008 522 T CB 1.920 70.424 68.868 -0.606 0.000 1.289 522 T HN 0.681 nan 8.240 nan 0.000 0.514 523 D N 0.870 121.168 120.400 -0.170 0.000 2.358 523 D HA 0.421 5.059 4.640 -0.003 0.000 0.244 523 D C -0.411 175.830 176.300 -0.099 0.000 1.163 523 D CA -0.251 53.685 54.000 -0.106 0.000 0.945 523 D CB 0.406 41.157 40.800 -0.082 0.000 1.152 523 D HN 0.161 nan 8.370 nan 0.000 0.451 524 L N 2.771 123.963 121.223 -0.051 0.000 2.367 524 L HA 0.273 4.611 4.340 -0.003 0.000 0.275 524 L C -1.457 175.396 176.870 -0.029 0.000 1.129 524 L CA -1.285 53.540 54.840 -0.026 0.000 0.839 524 L CB -0.259 41.796 42.059 -0.005 0.000 1.133 524 L HN 0.410 nan 8.230 nan 0.000 0.453 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 525 P CB 0.000 31.699 31.700 -0.002 0.000 0.726