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_G 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 2.128 124.949 122.820 0.000 0.000 2.565 3 A HA 0.486 4.806 4.320 0.000 0.000 0.237 3 A C 0.368 177.954 177.584 0.003 0.000 1.053 3 A CA 0.544 52.585 52.037 0.007 0.000 0.755 3 A CB -0.112 18.894 19.000 0.011 0.000 0.980 3 A HN 0.631 nan 8.150 nan 0.000 0.506 4 K N 1.152 121.559 120.400 0.011 0.000 2.211 4 K HA 0.471 4.791 4.320 0.000 0.000 0.237 4 K C -1.073 175.548 176.600 0.035 0.000 1.002 4 K CA -0.696 55.595 56.287 0.006 0.000 0.885 4 K CB 1.282 33.785 32.500 0.005 0.000 1.136 4 K HN 0.717 nan 8.250 nan 0.000 0.448 5 D N 0.917 121.345 120.400 0.047 0.000 2.425 5 D HA 0.313 4.953 4.640 0.000 0.000 0.240 5 D C -1.310 175.124 176.300 0.223 0.000 1.080 5 D CA -0.549 53.536 54.000 0.142 0.000 0.836 5 D CB 1.136 42.043 40.800 0.177 0.000 1.125 5 D HN 0.052 nan 8.370 nan 0.000 0.525 6 V N 4.375 124.376 119.914 0.146 0.000 2.459 6 V HA 0.477 4.597 4.120 0.000 0.000 0.295 6 V C 0.269 176.276 176.094 -0.144 0.000 1.029 6 V CA -0.730 61.571 62.300 0.001 0.000 0.874 6 V CB 1.706 33.479 31.823 -0.084 0.000 0.985 6 V HN 0.363 nan 8.190 nan 0.000 0.438 7 K N 3.562 123.753 120.400 -0.349 0.000 2.318 7 K HA 0.735 5.055 4.320 0.000 0.000 0.249 7 K C -1.523 174.730 176.600 -0.579 0.000 0.942 7 K CA -0.472 55.552 56.287 -0.438 0.000 0.808 7 K CB 2.375 34.439 32.500 -0.726 0.000 1.189 7 K HN 0.453 nan 8.250 nan 0.000 0.428 8 F N -0.205 119.689 119.950 -0.094 0.000 2.598 8 F HA 0.399 4.926 4.527 -0.000 0.000 0.327 8 F C 1.401 177.166 175.800 -0.059 0.000 1.057 8 F CA -0.088 57.880 58.000 -0.053 0.000 0.957 8 F CB 1.293 40.273 39.000 -0.033 0.000 1.278 8 F HN 0.811 nan 8.300 nan 0.000 0.484 9 G N 1.442 110.347 108.800 0.176 0.000 2.627 9 G HA2 -0.466 3.494 3.960 0.000 0.000 0.400 9 G HA3 -0.466 3.494 3.960 0.000 0.000 0.400 9 G C 1.340 176.256 174.900 0.028 0.000 1.334 9 G CA 1.018 46.167 45.100 0.083 0.000 0.960 9 G HN 0.831 nan 8.290 nan 0.000 0.533 10 N N 0.511 119.222 118.700 0.019 0.000 2.060 10 N HA -0.220 4.520 4.740 0.000 0.000 0.195 10 N C 1.901 177.397 175.510 -0.025 0.000 1.028 10 N CA 2.510 55.559 53.050 -0.002 0.000 0.861 10 N CB -0.405 38.082 38.487 -0.001 0.000 1.029 10 N HN 0.595 nan 8.380 nan 0.000 0.428 11 D N 0.087 120.468 120.400 -0.032 0.000 2.149 11 D HA -0.092 4.548 4.640 0.000 0.000 0.198 11 D C 1.797 178.010 176.300 -0.144 0.000 0.990 11 D CA 1.577 55.530 54.000 -0.078 0.000 0.839 11 D CB -0.290 40.465 40.800 -0.075 0.000 0.948 11 D HN 0.413 nan 8.370 nan 0.000 0.460 12 A N 0.191 122.924 122.820 -0.145 0.000 1.872 12 A HA -0.081 4.239 4.320 0.000 0.000 0.214 12 A C 2.323 179.857 177.584 -0.083 0.000 1.187 12 A CA 1.205 53.130 52.037 -0.186 0.000 0.614 12 A CB -0.428 18.481 19.000 -0.152 0.000 0.826 12 A HN 0.187 nan 8.150 nan 0.000 0.442 13 R N -0.164 120.310 120.500 -0.043 0.000 2.096 13 R HA -0.124 4.216 4.340 0.000 0.000 0.235 13 R C 2.129 178.421 176.300 -0.013 0.000 1.127 13 R CA 1.643 57.734 56.100 -0.015 0.000 0.968 13 R CB -0.711 29.586 30.300 -0.004 0.000 0.861 13 R HN 0.591 nan 8.270 nan 0.000 0.440 14 V N -0.516 119.384 119.914 -0.024 0.000 2.427 14 V HA -0.175 3.945 4.120 0.000 0.000 0.248 14 V C 1.964 178.053 176.094 -0.008 0.000 1.051 14 V CA 1.404 63.695 62.300 -0.015 0.000 1.048 14 V CB -0.421 31.390 31.823 -0.020 0.000 0.666 14 V HN 0.073 nan 8.190 nan 0.000 0.456 15 K N 0.123 120.511 120.400 -0.021 0.000 2.032 15 K HA -0.068 4.252 4.320 0.000 0.000 0.209 15 K C 2.242 178.871 176.600 0.048 0.000 1.048 15 K CA 2.199 58.496 56.287 0.016 0.000 0.927 15 K CB -0.553 31.951 32.500 0.007 0.000 0.712 15 K HN 0.535 nan 8.250 nan 0.000 0.441 16 M N 0.245 119.871 119.600 0.042 0.000 2.067 16 M HA -0.200 4.280 4.480 0.000 0.000 0.260 16 M C 2.290 178.608 176.300 0.029 0.000 1.069 16 M CA 1.218 56.545 55.300 0.045 0.000 1.117 16 M CB -0.450 32.172 32.600 0.037 0.000 1.334 16 M HN 0.039 nan 8.290 nan 0.000 0.407 17 L N 0.718 121.952 121.223 0.019 0.000 1.990 17 L HA -0.242 4.098 4.340 0.000 0.000 0.213 17 L C 2.485 179.363 176.870 0.014 0.000 1.072 17 L CA 2.059 56.907 54.840 0.014 0.000 0.755 17 L CB -0.790 41.274 42.059 0.009 0.000 0.889 17 L HN 0.191 nan 8.230 nan 0.000 0.432 18 R N -0.318 120.191 120.500 0.015 0.000 2.119 18 R HA -0.149 4.191 4.340 0.000 0.000 0.246 18 R C 2.166 178.477 176.300 0.018 0.000 1.146 18 R CA 1.936 58.046 56.100 0.016 0.000 0.962 18 R CB -1.260 29.051 30.300 0.018 0.000 0.863 18 R HN 0.519 nan 8.270 nan 0.000 0.442 19 G N -0.429 108.386 108.800 0.025 0.000 2.402 19 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 19 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 19 G C 1.404 176.312 174.900 0.014 0.000 1.162 19 G CA 0.817 45.930 45.100 0.022 0.000 0.777 19 G HN 0.378 nan 8.290 nan 0.000 0.539 20 V N -0.013 119.909 119.914 0.014 0.000 2.809 20 V HA -0.023 4.097 4.120 0.000 0.000 0.256 20 V C 2.050 178.149 176.094 0.007 0.000 1.080 20 V CA 1.899 64.205 62.300 0.009 0.000 1.102 20 V CB -0.450 31.380 31.823 0.011 0.000 0.705 20 V HN 0.203 nan 8.190 nan 0.000 0.475 21 N N 0.840 119.544 118.700 0.008 0.000 2.188 21 N HA -0.074 4.666 4.740 0.000 0.000 0.184 21 N C 1.791 177.303 175.510 0.003 0.000 1.018 21 N CA 1.741 54.794 53.050 0.006 0.000 0.858 21 N CB -0.227 38.264 38.487 0.006 0.000 0.989 21 N HN 0.516 nan 8.380 nan 0.000 0.426 22 V N 1.627 121.543 119.914 0.004 0.000 2.307 22 V HA -0.180 3.940 4.120 0.000 0.000 0.245 22 V C 2.435 178.528 176.094 -0.002 0.000 1.045 22 V CA 1.046 63.347 62.300 0.001 0.000 1.024 22 V CB -0.606 31.217 31.823 0.001 0.000 0.651 22 V HN 0.178 nan 8.190 nan 0.000 0.449 23 L N 1.071 122.293 121.223 -0.002 0.000 1.989 23 L HA -0.140 4.200 4.340 0.000 0.000 0.211 23 L C 2.443 179.310 176.870 -0.004 0.000 1.071 23 L CA 2.602 57.439 54.840 -0.005 0.000 0.749 23 L CB -1.009 41.047 42.059 -0.005 0.000 0.890 23 L HN 0.217 nan 8.230 nan 0.000 0.431 24 A N -0.853 121.966 122.820 -0.001 0.000 1.902 24 A HA -0.209 4.111 4.320 0.000 0.000 0.217 24 A C 1.992 179.575 177.584 -0.001 0.000 1.181 24 A CA 1.837 53.874 52.037 -0.001 0.000 0.623 24 A CB -0.919 18.082 19.000 0.002 0.000 0.818 24 A HN 0.573 nan 8.150 nan 0.000 0.443 25 D N 0.122 120.522 120.400 -0.001 0.000 2.144 25 D HA -0.040 4.600 4.640 0.000 0.000 0.199 25 D C 2.150 178.448 176.300 -0.003 0.000 0.984 25 D CA 1.468 55.467 54.000 -0.001 0.000 0.834 25 D CB -0.387 40.413 40.800 -0.001 0.000 0.955 25 D HN 0.441 nan 8.370 nan 0.000 0.465 26 A N 0.340 123.157 122.820 -0.004 0.000 1.929 26 A HA -0.068 4.252 4.320 0.000 0.000 0.216 26 A C 2.454 180.034 177.584 -0.007 0.000 1.176 26 A CA 0.891 52.924 52.037 -0.006 0.000 0.628 26 A CB -0.415 18.580 19.000 -0.008 0.000 0.816 26 A HN 0.148 nan 8.150 nan 0.000 0.444 27 V N 1.005 120.914 119.914 -0.007 0.000 2.446 27 V HA -0.184 3.936 4.120 0.000 0.000 0.244 27 V C 2.432 178.522 176.094 -0.007 0.000 1.039 27 V CA 1.986 64.281 62.300 -0.008 0.000 1.045 27 V CB -0.532 31.285 31.823 -0.010 0.000 0.681 27 V HN 0.833 nan 8.190 nan 0.000 0.459 28 K N 1.523 121.921 120.400 -0.004 0.000 2.360 28 K HA -0.097 4.223 4.320 0.000 0.000 0.201 28 K C 1.692 178.291 176.600 -0.002 0.000 1.046 28 K CA 1.665 57.950 56.287 -0.002 0.000 0.945 28 K CB -0.634 31.866 32.500 -0.000 0.000 0.750 28 K HN 0.485 nan 8.250 nan 0.000 0.464 29 V N -0.321 119.591 119.914 -0.003 0.000 3.141 29 V HA -0.109 4.011 4.120 0.000 0.000 0.265 29 V C 1.989 178.081 176.094 -0.004 0.000 1.126 29 V CA 1.540 63.838 62.300 -0.003 0.000 1.141 29 V CB -1.019 30.803 31.823 -0.003 0.000 0.743 29 V HN 0.540 nan 8.190 nan 0.000 0.492 30 T N -2.732 111.819 114.554 -0.005 0.000 3.086 30 T HA 0.329 4.679 4.350 0.000 0.000 0.250 30 T C 0.370 175.066 174.700 -0.007 0.000 1.074 30 T CA -0.224 61.872 62.100 -0.007 0.000 0.988 30 T CB -0.046 68.817 68.868 -0.009 0.000 0.988 30 T HN 0.295 nan 8.240 nan 0.000 0.530 31 L N 2.442 123.662 121.223 -0.004 0.000 2.349 31 L HA 0.621 4.961 4.340 0.000 0.000 0.275 31 L C 0.905 177.773 176.870 -0.003 0.000 1.115 31 L CA 1.467 56.304 54.840 -0.004 0.000 0.820 31 L CB -0.003 42.055 42.059 -0.001 0.000 1.135 31 L HN 0.674 nan 8.230 nan 0.000 0.445 32 G N 4.589 113.386 108.800 -0.005 0.000 2.728 32 G HA2 -0.157 3.803 3.960 0.000 0.000 0.294 32 G HA3 -0.157 3.803 3.960 0.000 0.000 0.294 32 G C -2.070 172.823 174.900 -0.013 0.000 1.342 32 G CA -0.201 44.894 45.100 -0.007 0.000 0.866 32 G HN 0.595 nan 8.290 nan 0.000 0.534 33 P HA 0.111 nan 4.420 nan 0.000 0.227 33 P C 0.792 178.081 177.300 -0.018 0.000 1.161 33 P CA 0.974 64.059 63.100 -0.025 0.000 0.788 33 P CB 0.190 31.865 31.700 -0.042 0.000 0.822 34 K N 0.725 121.119 120.400 -0.010 0.000 2.570 34 K HA 0.270 4.590 4.320 0.000 0.000 0.210 34 K C 1.016 177.615 176.600 -0.003 0.000 1.048 34 K CA -0.210 56.074 56.287 -0.005 0.000 1.167 34 K CB 0.175 32.677 32.500 0.002 0.000 0.892 34 K HN 0.058 nan 8.250 nan 0.000 0.480 35 G N 1.517 110.314 108.800 -0.005 0.000 2.484 35 G HA2 0.045 4.005 3.960 0.000 0.000 0.235 35 G HA3 0.045 4.005 3.960 0.000 0.000 0.235 35 G C 0.248 175.145 174.900 -0.004 0.000 1.282 35 G CA -0.351 44.746 45.100 -0.004 0.000 0.857 35 G HN 0.087 nan 8.290 nan 0.000 0.571 36 R N 0.676 121.173 120.500 -0.004 0.000 2.541 36 R HA 0.223 4.563 4.340 0.000 0.000 0.263 36 R C 0.035 176.332 176.300 -0.005 0.000 1.112 36 R CA -0.710 55.388 56.100 -0.004 0.000 1.170 36 R CB 0.268 30.566 30.300 -0.003 0.000 1.167 36 R HN 0.648 nan 8.270 nan 0.000 0.582 37 N N -0.972 117.726 118.700 -0.005 0.000 2.473 37 N HA 0.337 5.077 4.740 0.000 0.000 0.291 37 N C -1.056 174.451 175.510 -0.006 0.000 1.083 37 N CA -0.487 52.559 53.050 -0.005 0.000 0.951 37 N CB 1.595 40.079 38.487 -0.005 0.000 1.164 37 N HN 0.065 nan 8.380 nan 0.000 0.480 38 V N 2.149 122.059 119.914 -0.007 0.000 2.495 38 V HA 0.340 4.460 4.120 0.000 0.000 0.298 38 V C -0.369 175.721 176.094 -0.008 0.000 1.031 38 V CA -0.793 61.502 62.300 -0.007 0.000 0.871 38 V CB 1.806 33.623 31.823 -0.009 0.000 0.988 38 V HN 0.334 nan 8.190 nan 0.000 0.432 39 V N 6.436 126.345 119.914 -0.008 0.000 2.350 39 V HA 0.427 4.547 4.120 0.000 0.000 0.276 39 V C -0.122 175.966 176.094 -0.010 0.000 1.028 39 V CA -0.393 61.903 62.300 -0.007 0.000 0.860 39 V CB 1.279 33.099 31.823 -0.006 0.000 0.990 39 V HN 0.600 nan 8.190 nan 0.000 0.453 40 L N 3.999 125.216 121.223 -0.010 0.000 2.280 40 L HA 0.494 4.834 4.340 0.000 0.000 0.287 40 L C -0.160 176.701 176.870 -0.015 0.000 1.023 40 L CA -0.519 54.312 54.840 -0.014 0.000 0.819 40 L CB 1.540 43.591 42.059 -0.014 0.000 1.212 40 L HN 0.548 nan 8.230 nan 0.000 0.420 41 D N 3.419 123.806 120.400 -0.020 0.000 2.350 41 D HA 0.229 4.869 4.640 0.000 0.000 0.249 41 D C -0.609 175.671 176.300 -0.035 0.000 1.119 41 D CA 0.110 54.094 54.000 -0.025 0.000 0.886 41 D CB 0.948 41.730 40.800 -0.031 0.000 1.195 41 D HN 0.321 nan 8.370 nan 0.000 0.437 42 K N 1.209 121.590 120.400 -0.033 0.000 2.292 42 K HA 0.227 4.547 4.320 0.000 0.000 0.257 42 K C 1.143 177.685 176.600 -0.097 0.000 0.940 42 K CA -0.580 55.680 56.287 -0.046 0.000 0.811 42 K CB 1.685 34.190 32.500 0.007 0.000 1.120 42 K HN 0.382 nan 8.250 nan 0.000 0.428 43 S N 1.824 117.391 115.700 -0.221 0.000 2.402 43 S HA -0.123 4.347 4.470 0.000 0.000 0.233 43 S C 0.427 174.796 174.600 -0.384 0.000 1.030 43 S CA 0.968 58.935 58.200 -0.390 0.000 1.003 43 S CB -0.327 62.474 63.200 -0.666 0.000 0.813 43 S HN 0.382 nan 8.310 nan 0.000 0.477 44 F N 2.604 122.551 119.950 -0.004 0.000 2.411 44 F HA 0.679 5.206 4.527 0.000 0.000 0.352 44 F C 1.276 177.074 175.800 -0.004 0.000 1.123 44 F CA -0.303 57.695 58.000 -0.004 0.000 1.044 44 F CB 0.930 39.928 39.000 -0.003 0.000 1.135 44 F HN 0.449 nan 8.300 nan 0.000 0.461 45 G N 1.610 110.526 108.800 0.193 0.000 2.512 45 G HA2 0.144 4.104 3.960 0.000 0.000 0.240 45 G HA3 0.144 4.104 3.960 0.000 0.000 0.240 45 G C -0.538 174.398 174.900 0.061 0.000 1.246 45 G CA -0.493 44.670 45.100 0.104 0.000 0.919 45 G HN 1.066 nan 8.290 nan 0.000 0.577 46 A N 0.974 123.820 122.820 0.044 0.000 2.302 46 A HA 0.816 5.136 4.320 0.000 0.000 0.285 46 A C -1.564 176.032 177.584 0.021 0.000 1.105 46 A CA -0.306 51.746 52.037 0.026 0.000 0.816 46 A CB 0.249 19.261 19.000 0.020 0.000 1.067 46 A HN 0.684 nan 8.150 nan 0.000 0.489 47 P HA 0.291 nan 4.420 nan 0.000 0.273 47 P C -0.388 176.916 177.300 0.005 0.000 1.250 47 P CA -0.000 63.102 63.100 0.004 0.000 0.793 47 P CB 0.470 32.169 31.700 -0.001 0.000 1.011 48 T N 1.450 116.005 114.554 0.002 0.000 2.795 48 T HA 0.504 4.854 4.350 0.000 0.000 0.282 48 T C 0.182 174.881 174.700 -0.002 0.000 0.980 48 T CA -0.256 61.845 62.100 0.001 0.000 1.012 48 T CB 0.016 68.884 68.868 0.000 0.000 0.936 48 T HN 0.158 nan 8.240 nan 0.000 0.457 49 I N 2.646 123.215 120.570 -0.002 0.000 2.377 49 I HA 0.566 4.736 4.170 0.000 0.000 0.293 49 I C 0.475 176.589 176.117 -0.004 0.000 0.987 49 I CA -0.487 60.811 61.300 -0.003 0.000 1.185 49 I CB 1.848 39.846 38.000 -0.002 0.000 1.341 49 I HN 0.515 nan 8.210 nan 0.000 0.455 50 T N 4.237 118.787 114.554 -0.006 0.000 2.853 50 T HA 0.386 4.736 4.350 0.000 0.000 0.311 50 T C -0.256 174.439 174.700 -0.008 0.000 1.307 50 T CA -0.608 61.487 62.100 -0.007 0.000 1.019 50 T CB 1.708 70.571 68.868 -0.009 0.000 1.264 50 T HN 0.684 nan 8.240 nan 0.000 0.497 51 K N 1.183 121.577 120.400 -0.009 0.000 2.469 51 K HA 0.201 4.521 4.320 0.000 0.000 0.204 51 K C -0.717 175.876 176.600 -0.012 0.000 1.047 51 K CA -0.311 55.970 56.287 -0.010 0.000 1.072 51 K CB 0.560 33.054 32.500 -0.010 0.000 0.863 51 K HN 0.431 nan 8.250 nan 0.000 0.530 52 D N 0.434 120.826 120.400 -0.013 0.000 2.380 52 D HA 0.102 4.742 4.640 0.000 0.000 0.230 52 D C 1.209 177.498 176.300 -0.018 0.000 1.154 52 D CA -0.125 53.865 54.000 -0.016 0.000 0.859 52 D CB 1.217 42.007 40.800 -0.017 0.000 1.045 52 D HN 0.207 nan 8.370 nan 0.000 0.495 53 G N 2.523 111.312 108.800 -0.018 0.000 2.475 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 53 G C 1.500 176.386 174.900 -0.022 0.000 1.125 53 G CA 0.752 45.841 45.100 -0.018 0.000 0.755 53 G HN 0.488 nan 8.290 nan 0.000 0.565 54 V N 0.853 120.752 119.914 -0.026 0.000 2.427 54 V HA -0.160 3.960 4.120 0.000 0.000 0.248 54 V C 3.069 179.147 176.094 -0.028 0.000 1.051 54 V CA 2.117 64.398 62.300 -0.031 0.000 1.048 54 V CB -0.349 31.452 31.823 -0.036 0.000 0.666 54 V HN 0.368 nan 8.190 nan 0.000 0.456 55 S N -0.014 115.671 115.700 -0.024 0.000 2.355 55 S HA -0.159 4.311 4.470 0.000 0.000 0.222 55 S C 2.063 176.650 174.600 -0.022 0.000 1.031 55 S CA 1.497 59.684 58.200 -0.022 0.000 0.993 55 S CB -0.247 62.943 63.200 -0.018 0.000 0.859 55 S HN 0.371 nan 8.310 nan 0.000 0.453 56 V N 2.364 122.267 119.914 -0.020 0.000 2.255 56 V HA -0.264 3.856 4.120 0.000 0.000 0.247 56 V C 2.708 178.789 176.094 -0.021 0.000 1.051 56 V CA 1.861 64.150 62.300 -0.019 0.000 1.018 56 V CB -1.335 30.478 31.823 -0.016 0.000 0.641 56 V HN 0.552 nan 8.190 nan 0.000 0.445 57 A N -0.526 122.281 122.820 -0.022 0.000 1.908 57 A HA -0.283 4.037 4.320 0.000 0.000 0.218 57 A C 2.403 179.971 177.584 -0.028 0.000 1.181 57 A CA 2.088 54.111 52.037 -0.024 0.000 0.627 57 A CB -0.636 18.348 19.000 -0.027 0.000 0.818 57 A HN 0.465 nan 8.150 nan 0.000 0.445 58 R N -0.595 119.886 120.500 -0.030 0.000 2.117 58 R HA -0.144 4.196 4.340 0.000 0.000 0.243 58 R C 1.533 177.813 176.300 -0.034 0.000 1.143 58 R CA 1.527 57.606 56.100 -0.035 0.000 0.968 58 R CB -0.146 30.132 30.300 -0.036 0.000 0.863 58 R HN 0.502 nan 8.270 nan 0.000 0.444 59 E N 0.114 120.296 120.200 -0.030 0.000 2.427 59 E HA -0.025 4.325 4.350 0.000 0.000 0.196 59 E C 0.264 176.848 176.600 -0.027 0.000 1.028 59 E CA 0.271 56.654 56.400 -0.029 0.000 0.864 59 E CB 0.176 29.860 29.700 -0.026 0.000 0.813 59 E HN 0.206 nan 8.360 nan 0.000 0.514 60 I N 2.034 122.589 120.570 -0.025 0.000 2.379 60 I HA 0.138 4.308 4.170 0.000 0.000 0.290 60 I C 0.335 176.439 176.117 -0.023 0.000 1.063 60 I CA 0.186 61.473 61.300 -0.021 0.000 1.351 60 I CB 0.122 38.111 38.000 -0.018 0.000 1.410 60 I HN -0.070 nan 8.210 nan 0.000 0.505 61 E N 7.116 127.303 120.200 -0.022 0.000 2.291 61 E HA 0.481 4.831 4.350 0.000 0.000 0.276 61 E C -1.644 174.944 176.600 -0.020 0.000 0.896 61 E CA -0.592 55.794 56.400 -0.023 0.000 0.774 61 E CB 1.987 31.670 29.700 -0.028 0.000 1.227 61 E HN 0.438 nan 8.360 nan 0.000 0.413 62 L N 3.418 124.631 121.223 -0.018 0.000 2.344 62 L HA 0.375 4.715 4.340 0.000 0.000 0.272 62 L C 1.505 178.366 176.870 -0.016 0.000 1.035 62 L CA -0.416 54.416 54.840 -0.012 0.000 0.807 62 L CB 1.456 43.513 42.059 -0.003 0.000 1.237 62 L HN 0.746 nan 8.230 nan 0.000 0.442 63 E N 0.890 121.083 120.200 -0.012 0.000 2.072 63 E HA -0.169 4.181 4.350 0.000 0.000 0.190 63 E C 0.545 177.137 176.600 -0.012 0.000 0.982 63 E CA 0.478 56.870 56.400 -0.014 0.000 0.803 63 E CB 0.267 29.962 29.700 -0.009 0.000 0.755 63 E HN 0.674 nan 8.360 nan 0.000 0.453 64 D N 0.635 121.039 120.400 0.006 0.000 2.401 64 D HA -0.068 4.572 4.640 0.000 0.000 0.254 64 D C 0.676 176.971 176.300 -0.009 0.000 1.192 64 D CA 0.021 54.037 54.000 0.026 0.000 0.885 64 D CB 0.957 41.797 40.800 0.067 0.000 1.147 64 D HN 0.013 nan 8.370 nan 0.000 0.478 65 K N 3.641 123.992 120.400 -0.082 0.000 2.063 65 K HA -0.172 4.148 4.320 0.000 0.000 0.208 65 K C 1.928 178.374 176.600 -0.257 0.000 1.048 65 K CA 1.236 57.389 56.287 -0.224 0.000 0.928 65 K CB -0.424 31.839 32.500 -0.395 0.000 0.713 65 K HN 0.502 nan 8.250 nan 0.000 0.442 66 F N 1.700 121.636 119.950 -0.023 0.000 2.084 66 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 66 F C 2.450 178.238 175.800 -0.021 0.000 1.111 66 F CA 1.162 59.146 58.000 -0.026 0.000 1.224 66 F CB -0.575 38.408 39.000 -0.028 0.000 0.991 66 F HN 0.120 nan 8.300 nan 0.000 0.471 67 E N -0.037 120.265 120.200 0.170 0.000 2.118 67 E HA -0.282 4.068 4.350 0.000 0.000 0.195 67 E C 1.855 178.481 176.600 0.043 0.000 0.992 67 E CA 1.444 57.897 56.400 0.088 0.000 0.804 67 E CB -0.389 29.349 29.700 0.064 0.000 0.741 67 E HN 0.333 nan 8.360 nan 0.000 0.458 68 N N 0.497 119.206 118.700 0.015 0.000 2.166 68 N HA -0.146 4.594 4.740 0.000 0.000 0.186 68 N C 1.741 177.243 175.510 -0.014 0.000 1.019 68 N CA 1.187 54.230 53.050 -0.011 0.000 0.856 68 N CB 0.006 38.472 38.487 -0.036 0.000 0.993 68 N HN 0.066 nan 8.380 nan 0.000 0.426 69 M N -0.745 118.846 119.600 -0.016 0.000 2.159 69 M HA -0.038 4.442 4.480 0.000 0.000 0.263 69 M C 2.108 178.414 176.300 0.010 0.000 1.063 69 M CA 1.646 56.938 55.300 -0.012 0.000 1.110 69 M CB -0.449 32.144 32.600 -0.012 0.000 1.374 69 M HN 0.334 nan 8.290 nan 0.000 0.411 70 G N -0.280 108.537 108.800 0.029 0.000 2.421 70 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 70 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 70 G C 1.605 176.513 174.900 0.013 0.000 1.171 70 G CA 0.937 46.053 45.100 0.027 0.000 0.775 70 G HN 0.539 nan 8.290 nan 0.000 0.543 71 A N 0.083 122.908 122.820 0.008 0.000 1.877 71 A HA -0.061 4.259 4.320 0.000 0.000 0.216 71 A C 2.400 179.980 177.584 -0.007 0.000 1.186 71 A CA 1.955 53.992 52.037 -0.000 0.000 0.620 71 A CB -0.396 18.602 19.000 -0.003 0.000 0.822 71 A HN 0.294 nan 8.150 nan 0.000 0.443 72 Q N -0.532 119.262 119.800 -0.011 0.000 2.170 72 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 72 Q C 2.101 178.092 176.000 -0.014 0.000 0.976 72 Q CA 1.491 57.284 55.803 -0.016 0.000 0.858 72 Q CB -0.557 28.169 28.738 -0.021 0.000 0.907 72 Q HN 0.785 nan 8.270 nan 0.000 0.433 73 M N -0.200 119.396 119.600 -0.006 0.000 2.077 73 M HA -0.127 4.353 4.480 0.000 0.000 0.261 73 M C 2.288 178.587 176.300 -0.001 0.000 1.070 73 M CA 1.541 56.840 55.300 -0.001 0.000 1.125 73 M CB -0.452 32.153 32.600 0.008 0.000 1.339 73 M HN 0.184 nan 8.290 nan 0.000 0.409 74 V N -0.950 118.965 119.914 0.001 0.000 2.548 74 V HA -0.176 3.944 4.120 0.000 0.000 0.249 74 V C 2.059 178.144 176.094 -0.015 0.000 1.055 74 V CA 1.748 64.049 62.300 0.001 0.000 1.065 74 V CB -0.728 31.099 31.823 0.007 0.000 0.681 74 V HN 0.439 nan 8.190 nan 0.000 0.462 75 K N 0.073 120.462 120.400 -0.019 0.000 2.032 75 K HA -0.250 4.070 4.320 0.000 0.000 0.209 75 K C 2.384 178.957 176.600 -0.046 0.000 1.048 75 K CA 2.147 58.416 56.287 -0.030 0.000 0.927 75 K CB -0.266 32.218 32.500 -0.026 0.000 0.712 75 K HN 0.702 nan 8.250 nan 0.000 0.441 76 E N -0.005 120.170 120.200 -0.043 0.000 2.072 76 E HA -0.144 4.206 4.350 0.000 0.000 0.191 76 E C 1.868 178.412 176.600 -0.095 0.000 0.985 76 E CA 1.166 57.532 56.400 -0.057 0.000 0.801 76 E CB 0.225 29.903 29.700 -0.037 0.000 0.750 76 E HN 0.140 nan 8.360 nan 0.000 0.452 77 V N 1.042 120.908 119.914 -0.080 0.000 2.379 77 V HA -0.178 3.942 4.120 0.000 0.000 0.245 77 V C 2.443 178.403 176.094 -0.223 0.000 1.044 77 V CA 1.564 63.789 62.300 -0.125 0.000 1.036 77 V CB -0.593 31.233 31.823 0.005 0.000 0.664 77 V HN 0.325 nan 8.190 nan 0.000 0.453 78 A N 0.787 123.539 122.820 -0.113 0.000 1.972 78 A HA -0.213 4.107 4.320 0.000 0.000 0.219 78 A C 2.562 180.053 177.584 -0.155 0.000 1.169 78 A CA 2.139 54.116 52.037 -0.100 0.000 0.635 78 A CB -0.734 18.240 19.000 -0.043 0.000 0.810 78 A HN 0.676 nan 8.150 nan 0.000 0.446 79 S N 0.096 115.704 115.700 -0.152 0.000 2.399 79 S HA -0.213 4.257 4.470 0.000 0.000 0.231 79 S C 1.820 176.296 174.600 -0.206 0.000 1.022 79 S CA 1.571 59.686 58.200 -0.141 0.000 0.983 79 S CB -0.422 62.715 63.200 -0.104 0.000 0.803 79 S HN 0.616 nan 8.310 nan 0.000 0.480 80 K N 1.462 121.645 120.400 -0.362 0.000 2.147 80 K HA 0.045 4.365 4.320 0.000 0.000 0.205 80 K C 2.543 178.874 176.600 -0.448 0.000 1.049 80 K CA 1.126 57.107 56.287 -0.510 0.000 0.936 80 K CB -0.580 31.351 32.500 -0.947 0.000 0.722 80 K HN 0.533 nan 8.250 nan 0.000 0.446 81 A N 1.758 124.335 122.820 -0.405 0.000 1.883 81 A HA -0.250 4.070 4.320 0.000 0.000 0.217 81 A C 1.928 179.498 177.584 -0.023 0.000 1.186 81 A CA 2.026 54.049 52.037 -0.023 0.000 0.624 81 A CB -0.690 18.350 19.000 0.067 0.000 0.822 81 A HN 0.291 nan 8.150 nan 0.000 0.444 82 N N -0.028 118.623 118.700 -0.081 0.000 2.120 82 N HA -0.131 4.609 4.740 0.000 0.000 0.188 82 N C 1.231 176.680 175.510 -0.102 0.000 1.024 82 N CA 1.579 54.572 53.050 -0.095 0.000 0.852 82 N CB -0.181 38.248 38.487 -0.098 0.000 1.003 82 N HN 0.425 nan 8.380 nan 0.000 0.424 83 D N -0.081 120.274 120.400 -0.076 0.000 2.117 83 D HA -0.120 4.520 4.640 0.000 0.000 0.197 83 D C 1.766 178.090 176.300 0.040 0.000 0.987 83 D CA 1.259 55.242 54.000 -0.028 0.000 0.829 83 D CB -0.476 40.298 40.800 -0.044 0.000 0.961 83 D HN 0.361 nan 8.370 nan 0.000 0.460 84 A N 0.585 123.437 122.820 0.053 0.000 1.873 84 A HA 0.116 4.436 4.320 0.000 0.000 0.215 84 A C 2.053 179.722 177.584 0.142 0.000 1.186 84 A CA 2.113 54.221 52.037 0.120 0.000 0.616 84 A CB -0.202 18.913 19.000 0.191 0.000 0.823 84 A HN 0.251 nan 8.150 nan 0.000 0.442 85 A N -2.874 120.002 122.820 0.094 0.000 2.508 85 A HA 0.477 4.797 4.320 0.000 0.000 0.250 85 A C 1.515 179.087 177.584 -0.020 0.000 1.208 85 A CA 0.983 53.079 52.037 0.097 0.000 0.960 85 A CB -0.313 18.730 19.000 0.073 0.000 1.099 85 A HN 1.908 nan 8.150 nan 0.000 0.542 86 G N -0.634 107.986 108.800 -0.300 0.000 2.148 86 G HA2 -0.152 3.808 3.960 0.000 0.000 0.254 86 G HA3 -0.152 3.808 3.960 0.000 0.000 0.254 86 G C -0.176 174.552 174.900 -0.286 0.000 0.981 86 G CA 0.689 45.370 45.100 -0.700 0.000 0.670 86 G HN 0.944 nan 8.290 nan 0.000 0.528 87 D N -3.327 116.986 120.400 -0.145 0.000 2.808 87 D HA 0.564 5.204 4.640 0.000 0.000 0.294 87 D C 0.874 177.153 176.300 -0.035 0.000 1.278 87 D CA 1.544 55.497 54.000 -0.079 0.000 0.756 87 D CB 0.041 40.808 40.800 -0.055 0.000 1.271 87 D HN 1.449 nan 8.370 nan 0.000 0.425 88 G N -0.411 108.376 108.800 -0.022 0.000 2.176 88 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 88 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 88 G C 1.105 176.005 174.900 -0.001 0.000 0.986 88 G CA 0.920 46.020 45.100 0.000 0.000 0.643 88 G HN 0.572 nan 8.290 nan 0.000 0.522 89 T N 0.981 115.521 114.554 -0.022 0.000 2.674 89 T HA -0.101 4.249 4.350 0.000 0.000 0.265 89 T C 2.614 177.305 174.700 -0.016 0.000 1.039 89 T CA 2.554 64.637 62.100 -0.028 0.000 1.150 89 T CB -0.453 68.388 68.868 -0.046 0.000 0.864 89 T HN 0.463 nan 8.240 nan 0.000 0.427 90 T N 1.727 116.272 114.554 -0.015 0.000 2.684 90 T HA -0.141 4.209 4.350 0.000 0.000 0.267 90 T C 2.227 176.927 174.700 -0.001 0.000 1.036 90 T CA 1.829 63.923 62.100 -0.009 0.000 1.148 90 T CB -0.830 68.032 68.868 -0.011 0.000 0.863 90 T HN 0.423 nan 8.240 nan 0.000 0.436 91 T N 2.200 116.756 114.554 0.003 0.000 2.635 91 T HA -0.134 4.216 4.350 0.000 0.000 0.267 91 T C 2.398 177.110 174.700 0.019 0.000 1.040 91 T CA 1.401 63.508 62.100 0.011 0.000 1.156 91 T CB -0.761 68.116 68.868 0.014 0.000 0.863 91 T HN 0.459 nan 8.240 nan 0.000 0.430 92 A N 1.300 124.136 122.820 0.027 0.000 1.917 92 A HA -0.191 4.129 4.320 0.000 0.000 0.219 92 A C 2.563 180.165 177.584 0.030 0.000 1.182 92 A CA 2.352 54.415 52.037 0.043 0.000 0.633 92 A CB -1.364 17.671 19.000 0.059 0.000 0.819 92 A HN 0.525 nan 8.150 nan 0.000 0.448 93 T N -0.446 114.116 114.554 0.014 0.000 2.674 93 T HA -0.135 4.215 4.350 0.000 0.000 0.265 93 T C 2.008 176.715 174.700 0.010 0.000 1.039 93 T CA 1.938 64.043 62.100 0.009 0.000 1.150 93 T CB -0.810 68.057 68.868 -0.001 0.000 0.864 93 T HN 0.703 nan 8.240 nan 0.000 0.427 94 V N 0.899 120.818 119.914 0.009 0.000 2.515 94 V HA -0.037 4.083 4.120 0.000 0.000 0.250 94 V C 2.167 178.269 176.094 0.012 0.000 1.058 94 V CA 1.423 63.728 62.300 0.009 0.000 1.064 94 V CB -0.940 30.887 31.823 0.007 0.000 0.675 94 V HN 0.474 nan 8.190 nan 0.000 0.461 95 L N 0.547 121.780 121.223 0.017 0.000 2.027 95 L HA -0.025 4.315 4.340 0.000 0.000 0.206 95 L C 3.067 179.949 176.870 0.020 0.000 1.074 95 L CA 1.715 56.566 54.840 0.019 0.000 0.745 95 L CB -0.949 41.125 42.059 0.025 0.000 0.898 95 L HN 0.448 nan 8.230 nan 0.000 0.433 96 A N -0.474 122.361 122.820 0.024 0.000 1.908 96 A HA -0.314 4.006 4.320 0.000 0.000 0.218 96 A C 2.257 179.852 177.584 0.018 0.000 1.181 96 A CA 2.073 54.125 52.037 0.024 0.000 0.627 96 A CB -0.660 18.356 19.000 0.027 0.000 0.818 96 A HN 0.523 nan 8.150 nan 0.000 0.445 97 Q N -0.592 119.217 119.800 0.014 0.000 2.084 97 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 97 Q C 2.201 178.208 176.000 0.010 0.000 0.978 97 Q CA 1.701 57.511 55.803 0.011 0.000 0.844 97 Q CB -0.364 28.379 28.738 0.008 0.000 0.898 97 Q HN 0.600 nan 8.270 nan 0.000 0.426 98 A N 0.911 123.737 122.820 0.011 0.000 1.877 98 A HA -0.176 4.144 4.320 0.000 0.000 0.216 98 A C 2.012 179.602 177.584 0.010 0.000 1.186 98 A CA 1.509 53.552 52.037 0.009 0.000 0.620 98 A CB -0.714 18.291 19.000 0.010 0.000 0.822 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 I N -0.450 120.127 120.570 0.012 0.000 2.179 99 I HA -0.246 3.924 4.170 0.000 0.000 0.242 99 I C 2.331 178.455 176.117 0.012 0.000 1.088 99 I CA 1.349 62.656 61.300 0.012 0.000 1.357 99 I CB -0.395 37.614 38.000 0.015 0.000 1.051 99 I HN 0.294 nan 8.210 nan 0.000 0.409 100 I N 0.396 120.974 120.570 0.013 0.000 2.226 100 I HA -0.280 3.890 4.170 0.000 0.000 0.245 100 I C 2.586 178.709 176.117 0.010 0.000 1.100 100 I CA 1.548 62.855 61.300 0.013 0.000 1.374 100 I CB -0.601 37.407 38.000 0.014 0.000 1.057 100 I HN 0.245 nan 8.210 nan 0.000 0.413 101 T N 0.214 114.773 114.554 0.009 0.000 2.622 101 T HA -0.168 4.182 4.350 0.000 0.000 0.266 101 T C 1.842 176.545 174.700 0.006 0.000 1.047 101 T CA 1.345 63.450 62.100 0.007 0.000 1.159 101 T CB -0.180 68.692 68.868 0.006 0.000 0.863 101 T HN 0.279 nan 8.240 nan 0.000 0.422 102 E N 0.665 120.869 120.200 0.006 0.000 2.106 102 E HA -0.009 4.341 4.350 0.000 0.000 0.192 102 E C 2.548 179.151 176.600 0.006 0.000 0.984 102 E CA 1.015 57.419 56.400 0.006 0.000 0.806 102 E CB -0.908 28.796 29.700 0.006 0.000 0.750 102 E HN 0.562 nan 8.360 nan 0.000 0.458 103 G N 1.526 110.331 108.800 0.007 0.000 2.446 103 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 103 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 103 G C 1.734 176.638 174.900 0.007 0.000 1.168 103 G CA 0.665 45.770 45.100 0.008 0.000 0.771 103 G HN 0.193 nan 8.290 nan 0.000 0.551 104 L N -0.159 121.068 121.223 0.007 0.000 2.083 104 L HA -0.048 4.292 4.340 0.000 0.000 0.209 104 L C 2.974 179.847 176.870 0.005 0.000 1.083 104 L CA 1.126 55.970 54.840 0.007 0.000 0.752 104 L CB -0.330 41.733 42.059 0.006 0.000 0.899 104 L HN 0.206 nan 8.230 nan 0.000 0.433 105 K N 0.196 120.599 120.400 0.004 0.000 2.032 105 K HA -0.179 4.141 4.320 0.000 0.000 0.209 105 K C 2.270 178.872 176.600 0.004 0.000 1.048 105 K CA 1.480 57.769 56.287 0.003 0.000 0.927 105 K CB -0.274 32.228 32.500 0.003 0.000 0.712 105 K HN 0.279 nan 8.250 nan 0.000 0.441 106 A N 1.043 123.866 122.820 0.004 0.000 1.883 106 A HA -0.155 4.165 4.320 0.000 0.000 0.217 106 A C 2.373 179.960 177.584 0.005 0.000 1.186 106 A CA 1.654 53.694 52.037 0.004 0.000 0.624 106 A CB -0.781 18.222 19.000 0.005 0.000 0.822 106 A HN 0.094 nan 8.150 nan 0.000 0.444 107 V N -0.226 119.691 119.914 0.006 0.000 2.332 107 V HA -0.269 3.851 4.120 0.000 0.000 0.248 107 V C 3.027 179.124 176.094 0.005 0.000 1.055 107 V CA 2.023 64.327 62.300 0.006 0.000 1.038 107 V CB -1.184 30.644 31.823 0.008 0.000 0.651 107 V HN 0.632 nan 8.190 nan 0.000 0.450 108 A N -0.188 122.635 122.820 0.004 0.000 1.969 108 A HA 0.003 4.323 4.320 0.000 0.000 0.218 108 A C 2.285 179.870 177.584 0.002 0.000 1.169 108 A CA 1.621 53.660 52.037 0.003 0.000 0.635 108 A CB -0.567 18.434 19.000 0.002 0.000 0.810 108 A HN 0.583 nan 8.150 nan 0.000 0.445 109 A N -1.827 120.995 122.820 0.002 0.000 2.209 109 A HA 0.374 4.694 4.320 0.000 0.000 0.212 109 A C 1.793 179.378 177.584 0.002 0.000 1.158 109 A CA 1.393 53.431 52.037 0.002 0.000 0.742 109 A CB -0.801 18.200 19.000 0.002 0.000 0.790 109 A HN 1.836 nan 8.150 nan 0.000 0.472 110 G N -2.235 106.567 108.800 0.003 0.000 2.163 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.213 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.213 110 G C 0.167 175.069 174.900 0.003 0.000 0.991 110 G CA 0.126 45.227 45.100 0.003 0.000 0.653 110 G HN 0.355 nan 8.290 nan 0.000 0.518 111 M N 0.742 120.345 119.600 0.004 0.000 2.241 111 M HA 0.241 4.721 4.480 0.000 0.000 0.335 111 M C 0.723 177.027 176.300 0.006 0.000 1.122 111 M CA -0.449 54.854 55.300 0.004 0.000 1.164 111 M CB 0.418 33.021 32.600 0.004 0.000 1.459 111 M HN 0.170 nan 8.290 nan 0.000 0.461 112 N N 2.335 121.038 118.700 0.006 0.000 2.452 112 N HA 0.101 4.841 4.740 0.000 0.000 0.266 112 N C -2.128 173.387 175.510 0.008 0.000 1.175 112 N CA -1.271 51.783 53.050 0.007 0.000 0.945 112 N CB 1.245 39.736 38.487 0.006 0.000 1.063 112 N HN 0.276 nan 8.380 nan 0.000 0.472 113 P HA -0.132 nan 4.420 nan 0.000 0.216 113 P C 1.630 178.936 177.300 0.010 0.000 1.153 113 P CA 1.429 64.536 63.100 0.011 0.000 0.858 113 P CB 0.220 31.928 31.700 0.014 0.000 0.789 114 M N -1.028 118.578 119.600 0.010 0.000 2.159 114 M HA -0.122 4.358 4.480 0.000 0.000 0.263 114 M C 1.462 177.767 176.300 0.007 0.000 1.063 114 M CA 1.612 56.917 55.300 0.009 0.000 1.110 114 M CB -1.642 30.963 32.600 0.009 0.000 1.374 114 M HN -0.003 nan 8.290 nan 0.000 0.411 115 D N 0.394 120.798 120.400 0.007 0.000 2.149 115 D HA -0.003 4.637 4.640 0.000 0.000 0.201 115 D C 2.337 178.641 176.300 0.005 0.000 0.972 115 D CA 0.818 54.821 54.000 0.005 0.000 0.835 115 D CB -0.013 40.790 40.800 0.005 0.000 0.966 115 D HN 0.314 nan 8.370 nan 0.000 0.476 116 L N 0.905 122.131 121.223 0.006 0.000 2.012 116 L HA -0.190 4.150 4.340 0.000 0.000 0.210 116 L C 2.564 179.438 176.870 0.006 0.000 1.073 116 L CA 1.218 56.061 54.840 0.006 0.000 0.748 116 L CB -0.327 41.736 42.059 0.007 0.000 0.891 116 L HN -0.008 nan 8.230 nan 0.000 0.431 117 K N 0.406 120.811 120.400 0.007 0.000 2.026 117 K HA -0.242 4.078 4.320 0.000 0.000 0.208 117 K C 2.326 178.929 176.600 0.005 0.000 1.048 117 K CA 1.453 57.744 56.287 0.007 0.000 0.929 117 K CB -0.065 32.440 32.500 0.009 0.000 0.713 117 K HN 0.060 nan 8.250 nan 0.000 0.439 118 R N -0.220 120.282 120.500 0.004 0.000 2.091 118 R HA -0.110 4.230 4.340 0.000 0.000 0.238 118 R C 2.310 178.612 176.300 0.002 0.000 1.136 118 R CA 1.785 57.887 56.100 0.003 0.000 0.959 118 R CB -0.546 29.756 30.300 0.003 0.000 0.856 118 R HN 0.442 nan 8.270 nan 0.000 0.437 119 G N 0.576 109.378 108.800 0.003 0.000 2.402 119 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 119 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 119 G C 1.434 176.335 174.900 0.002 0.000 1.162 119 G CA 0.767 45.869 45.100 0.003 0.000 0.777 119 G HN 0.252 nan 8.290 nan 0.000 0.539 120 I N 1.086 121.657 120.570 0.003 0.000 2.163 120 I HA -0.170 4.000 4.170 0.000 0.000 0.243 120 I C 2.330 178.447 176.117 0.000 0.000 1.085 120 I CA 1.339 62.641 61.300 0.003 0.000 1.347 120 I CB -0.203 37.800 38.000 0.005 0.000 1.044 120 I HN 0.074 nan 8.210 nan 0.000 0.408 121 D N 0.791 121.190 120.400 -0.001 0.000 2.117 121 D HA -0.220 4.420 4.640 0.000 0.000 0.197 121 D C 2.061 178.358 176.300 -0.006 0.000 0.987 121 D CA 1.259 55.256 54.000 -0.005 0.000 0.829 121 D CB -0.243 40.553 40.800 -0.005 0.000 0.961 121 D HN 0.297 nan 8.370 nan 0.000 0.460 122 K N 0.783 121.181 120.400 -0.003 0.000 2.032 122 K HA -0.131 4.189 4.320 0.000 0.000 0.209 122 K C 2.054 178.653 176.600 -0.003 0.000 1.048 122 K CA 1.397 57.682 56.287 -0.003 0.000 0.927 122 K CB -0.063 32.436 32.500 -0.001 0.000 0.712 122 K HN 0.020 nan 8.250 nan 0.000 0.441 123 A N 0.537 123.356 122.820 -0.001 0.000 1.908 123 A HA -0.125 4.195 4.320 0.000 0.000 0.218 123 A C 2.246 179.829 177.584 -0.002 0.000 1.181 123 A CA 1.775 53.812 52.037 0.000 0.000 0.627 123 A CB -0.685 18.316 19.000 0.002 0.000 0.818 123 A HN 0.189 nan 8.150 nan 0.000 0.445 124 V N -0.239 119.672 119.914 -0.005 0.000 2.343 124 V HA -0.222 3.898 4.120 0.000 0.000 0.247 124 V C 2.733 178.820 176.094 -0.013 0.000 1.051 124 V CA 2.434 64.729 62.300 -0.009 0.000 1.036 124 V CB -1.277 30.538 31.823 -0.014 0.000 0.654 124 V HN 0.618 nan 8.190 nan 0.000 0.451 125 T N 0.472 115.018 114.554 -0.013 0.000 2.720 125 T HA -0.178 4.172 4.350 0.000 0.000 0.268 125 T C 2.040 176.734 174.700 -0.009 0.000 1.037 125 T CA 1.650 63.742 62.100 -0.014 0.000 1.144 125 T CB -0.401 68.460 68.868 -0.012 0.000 0.864 125 T HN 0.578 nan 8.240 nan 0.000 0.444 126 A N 1.381 124.199 122.820 -0.005 0.000 1.898 126 A HA 0.249 4.569 4.320 0.000 0.000 0.216 126 A C 2.667 180.251 177.584 -0.000 0.000 1.181 126 A CA 1.654 53.691 52.037 -0.001 0.000 0.620 126 A CB -1.093 17.907 19.000 0.001 0.000 0.819 126 A HN 0.495 nan 8.150 nan 0.000 0.442 127 A N -0.467 122.353 122.820 -0.000 0.000 1.908 127 A HA -0.037 4.283 4.320 0.000 0.000 0.218 127 A C 2.204 179.788 177.584 -0.000 0.000 1.181 127 A CA 1.866 53.904 52.037 0.002 0.000 0.627 127 A CB -0.929 18.072 19.000 0.002 0.000 0.818 127 A HN 0.402 nan 8.150 nan 0.000 0.445 128 V N -0.310 119.600 119.914 -0.006 0.000 2.427 128 V HA -0.201 3.919 4.120 0.000 0.000 0.248 128 V C 2.546 178.637 176.094 -0.004 0.000 1.051 128 V CA 2.313 64.608 62.300 -0.008 0.000 1.048 128 V CB -0.651 31.160 31.823 -0.018 0.000 0.666 128 V HN 0.577 nan 8.190 nan 0.000 0.456 129 E N 0.102 120.300 120.200 -0.003 0.000 2.107 129 E HA -0.179 4.171 4.350 0.000 0.000 0.191 129 E C 2.141 178.743 176.600 0.004 0.000 0.982 129 E CA 0.921 57.321 56.400 0.000 0.000 0.809 129 E CB -0.178 29.522 29.700 -0.000 0.000 0.756 129 E HN 0.536 nan 8.360 nan 0.000 0.459 130 E N -0.483 119.720 120.200 0.005 0.000 2.150 130 E HA -0.108 4.242 4.350 0.000 0.000 0.193 130 E C 1.609 178.215 176.600 0.011 0.000 0.985 130 E CA 0.388 56.794 56.400 0.009 0.000 0.814 130 E CB -0.171 29.536 29.700 0.011 0.000 0.752 130 E HN 0.144 nan 8.360 nan 0.000 0.466 131 L N 0.648 121.877 121.223 0.009 0.000 2.093 131 L HA -0.091 4.249 4.340 0.000 0.000 0.208 131 L C 1.752 178.629 176.870 0.011 0.000 1.085 131 L CA 1.703 56.549 54.840 0.011 0.000 0.755 131 L CB -0.298 41.766 42.059 0.008 0.000 0.904 131 L HN 0.030 nan 8.230 nan 0.000 0.435 132 K N -1.159 119.245 120.400 0.008 0.000 2.097 132 K HA -0.055 4.265 4.320 0.000 0.000 0.205 132 K C 2.070 178.676 176.600 0.010 0.000 1.050 132 K CA 1.175 57.467 56.287 0.008 0.000 0.938 132 K CB -0.264 32.239 32.500 0.006 0.000 0.718 132 K HN 0.326 nan 8.250 nan 0.000 0.442 133 A N 1.412 124.239 122.820 0.011 0.000 1.930 133 A HA -0.105 4.215 4.320 0.000 0.000 0.217 133 A C 2.047 179.640 177.584 0.015 0.000 1.175 133 A CA 1.008 53.052 52.037 0.012 0.000 0.627 133 A CB -0.472 18.535 19.000 0.012 0.000 0.815 133 A HN 0.233 nan 8.150 nan 0.000 0.443 134 L N -0.411 120.823 121.223 0.018 0.000 2.156 134 L HA -0.012 4.328 4.340 0.000 0.000 0.208 134 L C 1.375 178.257 176.870 0.021 0.000 1.095 134 L CA 0.521 55.374 54.840 0.022 0.000 0.770 134 L CB -0.209 41.865 42.059 0.025 0.000 0.914 134 L HN 0.405 nan 8.230 nan 0.000 0.439 135 S N -0.307 115.403 115.700 0.018 0.000 2.552 135 S HA 0.077 4.547 4.470 0.000 0.000 0.289 135 S C -0.201 174.408 174.600 0.016 0.000 1.304 135 S CA -0.439 57.770 58.200 0.016 0.000 1.063 135 S CB 0.530 63.738 63.200 0.014 0.000 0.848 135 S HN 0.061 nan 8.310 nan 0.000 0.499 136 V N 8.220 128.144 119.914 0.016 0.000 2.435 136 V HA 0.412 4.532 4.120 0.000 0.000 0.290 136 V C -2.092 174.010 176.094 0.013 0.000 1.030 136 V CA -1.895 60.414 62.300 0.015 0.000 0.881 136 V CB 1.378 33.210 31.823 0.016 0.000 0.983 136 V HN 0.759 nan 8.190 nan 0.000 0.445 137 P HA 0.192 nan 4.420 nan 0.000 0.272 137 P C -0.770 176.536 177.300 0.010 0.000 1.223 137 P CA -0.256 62.850 63.100 0.010 0.000 0.784 137 P CB 0.500 32.205 31.700 0.009 0.000 0.923 138 C N 2.748 122.053 119.300 0.009 0.000 2.814 138 C HA 0.485 4.945 4.460 0.000 0.000 0.269 138 C C 1.003 175.998 174.990 0.007 0.000 1.090 138 C CA 0.161 59.184 59.018 0.008 0.000 1.492 138 C CB -1.344 26.402 27.740 0.010 0.000 1.825 138 C HN 0.568 nan 8.230 nan 0.000 0.442 139 S N 1.602 117.305 115.700 0.006 0.000 2.931 139 S HA 0.129 4.599 4.470 0.000 0.000 0.251 139 S C 0.282 174.884 174.600 0.003 0.000 1.078 139 S CA 0.041 58.244 58.200 0.005 0.000 0.835 139 S CB -0.077 63.126 63.200 0.005 0.000 0.798 139 S HN 0.942 nan 8.310 nan 0.000 0.495 140 D N 2.354 122.756 120.400 0.004 0.000 2.399 140 D HA 0.062 4.702 4.640 0.000 0.000 0.241 140 D C 0.899 177.200 176.300 0.002 0.000 1.133 140 D CA 0.283 54.285 54.000 0.003 0.000 0.890 140 D CB 0.991 41.793 40.800 0.003 0.000 1.201 140 D HN 0.238 nan 8.370 nan 0.000 0.432 141 S N 0.895 116.596 115.700 0.001 0.000 2.547 141 S HA -0.193 4.277 4.470 0.000 0.000 0.235 141 S C 1.474 176.075 174.600 0.001 0.000 0.980 141 S CA 0.571 58.771 58.200 0.001 0.000 0.941 141 S CB -0.252 62.948 63.200 -0.000 0.000 0.763 141 S HN 0.629 nan 8.310 nan 0.000 0.532 142 K N 1.465 121.866 120.400 0.002 0.000 2.076 142 K HA 0.103 4.423 4.320 0.000 0.000 0.204 142 K C 2.300 178.902 176.600 0.003 0.000 1.051 142 K CA 0.983 57.271 56.287 0.002 0.000 0.949 142 K CB -0.584 31.918 32.500 0.002 0.000 0.726 142 K HN 0.408 nan 8.250 nan 0.000 0.443 143 A N 1.835 124.657 122.820 0.003 0.000 1.873 143 A HA -0.110 4.210 4.320 0.000 0.000 0.215 143 A C 2.110 179.696 177.584 0.004 0.000 1.186 143 A CA 1.337 53.377 52.037 0.004 0.000 0.616 143 A CB -0.614 18.389 19.000 0.005 0.000 0.823 143 A HN 0.337 nan 8.150 nan 0.000 0.442 144 I N -0.089 120.484 120.570 0.004 0.000 2.151 144 I HA -0.362 3.808 4.170 0.000 0.000 0.243 144 I C 2.958 179.077 176.117 0.003 0.000 1.080 144 I CA 1.345 62.647 61.300 0.004 0.000 1.339 144 I CB -0.444 37.557 38.000 0.002 0.000 1.039 144 I HN 0.389 nan 8.210 nan 0.000 0.409 145 A N 0.235 123.057 122.820 0.002 0.000 1.933 145 A HA -0.230 4.090 4.320 0.000 0.000 0.218 145 A C 2.248 179.834 177.584 0.002 0.000 1.175 145 A CA 1.430 53.468 52.037 0.002 0.000 0.628 145 A CB -0.521 18.480 19.000 0.001 0.000 0.814 145 A HN 0.528 nan 8.150 nan 0.000 0.444 146 Q N -0.405 119.396 119.800 0.002 0.000 2.046 146 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 146 Q C 2.100 178.101 176.000 0.003 0.000 0.975 146 Q CA 1.626 57.430 55.803 0.002 0.000 0.836 146 Q CB -0.453 28.286 28.738 0.002 0.000 0.896 146 Q HN 0.479 nan 8.270 nan 0.000 0.428 147 V N 0.935 120.852 119.914 0.005 0.000 2.407 147 V HA -0.178 3.942 4.120 0.000 0.000 0.248 147 V C 2.230 178.328 176.094 0.007 0.000 1.055 147 V CA 1.930 64.234 62.300 0.006 0.000 1.049 147 V CB -1.081 30.748 31.823 0.009 0.000 0.662 147 V HN 0.530 nan 8.190 nan 0.000 0.455 148 G N -0.506 108.298 108.800 0.007 0.000 2.403 148 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 148 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 148 G C 1.674 176.577 174.900 0.005 0.000 1.154 148 G CA 1.313 46.418 45.100 0.008 0.000 0.784 148 G HN 0.471 nan 8.290 nan 0.000 0.538 149 T N 1.435 115.990 114.554 0.002 0.000 2.737 149 T HA -0.024 4.326 4.350 0.000 0.000 0.265 149 T C 2.381 177.081 174.700 -0.001 0.000 1.038 149 T CA 0.851 62.951 62.100 0.000 0.000 1.144 149 T CB -0.136 68.731 68.868 -0.001 0.000 0.866 149 T HN 0.224 nan 8.240 nan 0.000 0.434 150 I N 1.341 121.910 120.570 -0.002 0.000 2.226 150 I HA -0.148 4.022 4.170 0.000 0.000 0.245 150 I C 2.439 178.554 176.117 -0.003 0.000 1.100 150 I CA 1.000 62.297 61.300 -0.004 0.000 1.374 150 I CB -0.326 37.672 38.000 -0.005 0.000 1.057 150 I HN 0.177 nan 8.210 nan 0.000 0.413 151 S N 0.612 116.313 115.700 0.002 0.000 2.515 151 S HA 0.043 4.513 4.470 0.000 0.000 0.231 151 S C 1.600 176.202 174.600 0.003 0.000 0.987 151 S CA 0.897 59.100 58.200 0.004 0.000 0.936 151 S CB -0.064 63.144 63.200 0.013 0.000 0.766 151 S HN 0.506 nan 8.310 nan 0.000 0.528 152 A N 1.311 124.132 122.820 0.002 0.000 2.545 152 A HA 0.457 4.777 4.320 0.000 0.000 0.277 152 A C 0.584 178.166 177.584 -0.003 0.000 1.301 152 A CA -0.408 51.629 52.037 0.001 0.000 0.935 152 A CB -0.514 18.488 19.000 0.002 0.000 1.093 152 A HN 0.370 nan 8.150 nan 0.000 0.519 153 N N -0.287 118.410 118.700 -0.005 0.000 2.746 153 N HA -0.210 4.530 4.740 0.000 0.000 0.250 153 N C 0.205 175.709 175.510 -0.008 0.000 1.055 153 N CA 1.019 54.064 53.050 -0.009 0.000 0.699 153 N CB -1.880 36.602 38.487 -0.008 0.000 0.919 153 N HN 0.489 nan 8.380 nan 0.000 0.548 154 S N -1.492 114.203 115.700 -0.008 0.000 3.476 154 S HA -0.237 4.233 4.470 0.000 0.000 0.309 154 S C -0.330 174.267 174.600 -0.006 0.000 1.222 154 S CA 0.885 59.080 58.200 -0.008 0.000 0.922 154 S CB -0.969 62.225 63.200 -0.010 0.000 1.023 154 S HN 0.751 nan 8.310 nan 0.000 0.591 155 D N 1.492 121.890 120.400 -0.004 0.000 2.441 155 D HA 0.219 4.859 4.640 0.000 0.000 0.221 155 D C 1.209 177.508 176.300 -0.002 0.000 1.156 155 D CA -0.315 53.683 54.000 -0.003 0.000 0.896 155 D CB 0.454 41.252 40.800 -0.002 0.000 1.028 155 D HN 0.463 nan 8.370 nan 0.000 0.509 156 E N 1.370 121.569 120.200 -0.002 0.000 2.171 156 E HA -0.176 4.174 4.350 0.000 0.000 0.197 156 E C 1.427 178.027 176.600 -0.001 0.000 0.997 156 E CA 1.193 57.592 56.400 -0.002 0.000 0.810 156 E CB 0.087 29.786 29.700 -0.002 0.000 0.738 156 E HN 0.497 nan 8.360 nan 0.000 0.467 157 T N 1.320 115.873 114.554 -0.001 0.000 2.635 157 T HA -0.163 4.187 4.350 0.000 0.000 0.267 157 T C 2.204 176.903 174.700 -0.001 0.000 1.040 157 T CA 1.556 63.655 62.100 -0.001 0.000 1.156 157 T CB -0.373 68.494 68.868 -0.002 0.000 0.863 157 T HN 0.013 nan 8.240 nan 0.000 0.430 158 V N 1.493 121.407 119.914 -0.000 0.000 2.343 158 V HA -0.115 4.005 4.120 0.000 0.000 0.247 158 V C 2.908 179.003 176.094 0.001 0.000 1.051 158 V CA 1.954 64.255 62.300 0.001 0.000 1.036 158 V CB -1.506 30.318 31.823 0.002 0.000 0.654 158 V HN 0.615 nan 8.190 nan 0.000 0.451 159 G N -0.384 108.417 108.800 0.001 0.000 2.418 159 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 159 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 159 G C 1.646 176.546 174.900 0.000 0.000 1.158 159 G CA 1.128 46.229 45.100 0.001 0.000 0.771 159 G HN 0.502 nan 8.290 nan 0.000 0.545 160 K N -0.072 120.328 120.400 -0.000 0.000 2.026 160 K HA 0.037 4.357 4.320 0.000 0.000 0.208 160 K C 2.529 179.128 176.600 -0.001 0.000 1.048 160 K CA 0.875 57.161 56.287 -0.001 0.000 0.929 160 K CB -0.312 32.188 32.500 -0.001 0.000 0.713 160 K HN 0.322 nan 8.250 nan 0.000 0.439 161 L N 1.003 122.225 121.223 -0.001 0.000 1.990 161 L HA -0.251 4.089 4.340 0.000 0.000 0.213 161 L C 2.456 179.324 176.870 -0.003 0.000 1.072 161 L CA 1.525 56.364 54.840 -0.002 0.000 0.755 161 L CB -0.332 41.726 42.059 -0.002 0.000 0.889 161 L HN 0.294 nan 8.230 nan 0.000 0.432 162 I N -0.705 119.864 120.570 -0.002 0.000 2.226 162 I HA -0.299 3.871 4.170 0.000 0.000 0.245 162 I C 2.727 178.842 176.117 -0.004 0.000 1.100 162 I CA 1.146 62.444 61.300 -0.003 0.000 1.374 162 I CB -0.494 37.506 38.000 -0.000 0.000 1.057 162 I HN 0.249 nan 8.210 nan 0.000 0.413 163 A N 0.462 123.280 122.820 -0.002 0.000 1.902 163 A HA -0.221 4.099 4.320 0.000 0.000 0.217 163 A C 2.216 179.798 177.584 -0.003 0.000 1.181 163 A CA 1.658 53.694 52.037 -0.002 0.000 0.623 163 A CB -0.547 18.453 19.000 -0.001 0.000 0.818 163 A HN 0.430 nan 8.150 nan 0.000 0.443 164 E N -0.314 119.884 120.200 -0.003 0.000 2.051 164 E HA -0.114 4.236 4.350 0.000 0.000 0.192 164 E C 2.363 178.960 176.600 -0.005 0.000 0.991 164 E CA 0.980 57.378 56.400 -0.004 0.000 0.799 164 E CB -0.287 29.411 29.700 -0.003 0.000 0.748 164 E HN 0.614 nan 8.360 nan 0.000 0.449 165 A N 1.142 123.959 122.820 -0.006 0.000 1.877 165 A HA -0.194 4.126 4.320 0.000 0.000 0.216 165 A C 2.174 179.753 177.584 -0.009 0.000 1.186 165 A CA 1.434 53.466 52.037 -0.008 0.000 0.620 165 A CB -0.469 18.525 19.000 -0.010 0.000 0.822 165 A HN 0.148 nan 8.150 nan 0.000 0.443 166 M N -0.949 118.646 119.600 -0.009 0.000 2.213 166 M HA -0.161 4.319 4.480 0.000 0.000 0.263 166 M C 1.814 178.110 176.300 -0.007 0.000 1.062 166 M CA 1.908 57.202 55.300 -0.009 0.000 1.105 166 M CB -0.551 32.045 32.600 -0.008 0.000 1.385 166 M HN 0.533 nan 8.290 nan 0.000 0.417 167 D N 0.514 120.911 120.400 -0.005 0.000 2.144 167 D HA -0.127 4.513 4.640 0.000 0.000 0.200 167 D C 2.031 178.328 176.300 -0.005 0.000 0.978 167 D CA 1.113 55.110 54.000 -0.004 0.000 0.833 167 D CB 0.267 41.065 40.800 -0.003 0.000 0.961 167 D HN 0.016 nan 8.370 nan 0.000 0.470 168 K N -0.019 120.377 120.400 -0.006 0.000 1.973 168 K HA -0.055 4.265 4.320 0.000 0.000 0.210 168 K C 2.090 178.686 176.600 -0.006 0.000 1.045 168 K CA 1.469 57.753 56.287 -0.006 0.000 0.937 168 K CB -0.624 31.872 32.500 -0.006 0.000 0.721 168 K HN 0.282 nan 8.250 nan 0.000 0.438 169 V N -2.286 117.623 119.914 -0.008 0.000 3.649 169 V HA 0.310 4.430 4.120 0.000 0.000 0.275 169 V C 0.709 176.798 176.094 -0.008 0.000 1.281 169 V CA 0.293 62.588 62.300 -0.008 0.000 1.143 169 V CB -0.693 31.124 31.823 -0.010 0.000 0.892 169 V HN 0.425 nan 8.190 nan 0.000 0.441 170 G N 0.862 109.657 108.800 -0.008 0.000 2.730 170 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 170 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 170 G C 0.055 174.950 174.900 -0.009 0.000 1.343 170 G CA 0.039 45.135 45.100 -0.007 0.000 0.826 170 G HN 0.329 nan 8.290 nan 0.000 0.582 171 K N 0.070 120.466 120.400 -0.007 0.000 2.209 171 K HA -0.068 4.252 4.320 0.000 0.000 0.204 171 K C 1.950 178.543 176.600 -0.011 0.000 1.048 171 K CA 1.707 57.989 56.287 -0.008 0.000 0.940 171 K CB -0.009 32.488 32.500 -0.005 0.000 0.729 171 K HN 0.526 nan 8.250 nan 0.000 0.451 172 E N 0.363 120.557 120.200 -0.010 0.000 2.442 172 E HA 0.013 4.363 4.350 0.000 0.000 0.195 172 E C 1.009 177.601 176.600 -0.014 0.000 1.030 172 E CA 0.118 56.512 56.400 -0.011 0.000 0.869 172 E CB 0.008 29.704 29.700 -0.006 0.000 0.857 172 E HN 0.255 nan 8.360 nan 0.000 0.505 173 G N 1.312 110.104 108.800 -0.014 0.000 2.690 173 G HA2 0.151 4.111 3.960 0.000 0.000 0.239 173 G HA3 0.151 4.111 3.960 0.000 0.000 0.239 173 G C 0.105 174.992 174.900 -0.023 0.000 1.233 173 G CA -0.415 44.676 45.100 -0.015 0.000 0.847 173 G HN -0.023 nan 8.290 nan 0.000 0.588 174 V N 1.888 121.789 119.914 -0.021 0.000 2.406 174 V HA 0.313 4.433 4.120 0.000 0.000 0.272 174 V C 0.344 176.420 176.094 -0.030 0.000 1.043 174 V CA -0.073 62.209 62.300 -0.030 0.000 0.915 174 V CB 0.818 32.626 31.823 -0.024 0.000 0.988 174 V HN 0.461 nan 8.190 nan 0.000 0.466 175 I N 4.397 124.943 120.570 -0.040 0.000 2.418 175 I HA 0.431 4.601 4.170 0.000 0.000 0.287 175 I C 0.106 176.200 176.117 -0.037 0.000 1.008 175 I CA -0.122 61.158 61.300 -0.034 0.000 1.104 175 I CB 2.043 40.023 38.000 -0.034 0.000 1.264 175 I HN 0.495 nan 8.210 nan 0.000 0.438 176 T N 5.332 119.870 114.554 -0.028 0.000 2.918 176 T HA 0.568 4.918 4.350 0.000 0.000 0.286 176 T C -0.818 173.872 174.700 -0.017 0.000 1.026 176 T CA -0.551 61.534 62.100 -0.025 0.000 1.031 176 T CB 2.548 71.402 68.868 -0.024 0.000 1.046 176 T HN 0.375 nan 8.240 nan 0.000 0.479 177 V N 2.718 122.625 119.914 -0.013 0.000 2.686 177 V HA 0.813 4.933 4.120 0.000 0.000 0.306 177 V C -1.432 174.659 176.094 -0.006 0.000 1.065 177 V CA -0.600 61.695 62.300 -0.008 0.000 0.894 177 V CB 1.673 33.493 31.823 -0.003 0.000 1.004 177 V HN 1.056 nan 8.190 nan 0.000 0.424 178 E N 3.340 123.536 120.200 -0.006 0.000 2.446 178 E HA 0.503 4.853 4.350 0.000 0.000 0.276 178 E C -1.602 174.995 176.600 -0.005 0.000 0.969 178 E CA -1.130 55.267 56.400 -0.006 0.000 0.800 178 E CB 1.333 31.027 29.700 -0.009 0.000 1.341 178 E HN 0.549 nan 8.360 nan 0.000 0.460 179 D N 0.735 121.132 120.400 -0.005 0.000 2.506 179 D HA 0.140 4.780 4.640 0.000 0.000 0.234 179 D C 0.251 176.548 176.300 -0.005 0.000 1.143 179 D CA 0.734 54.731 54.000 -0.005 0.000 0.871 179 D CB 0.762 41.559 40.800 -0.005 0.000 1.190 179 D HN 0.554 nan 8.370 nan 0.000 0.459 180 G N -0.434 108.363 108.800 -0.005 0.000 2.528 180 G HA2 0.327 4.287 3.960 0.000 0.000 0.289 180 G HA3 0.327 4.287 3.960 0.000 0.000 0.289 180 G C 0.907 175.804 174.900 -0.005 0.000 1.192 180 G CA -0.277 44.820 45.100 -0.005 0.000 0.921 180 G HN 0.448 nan 8.290 nan 0.000 0.512 181 T N -3.160 111.391 114.554 -0.005 0.000 3.107 181 T HA 0.485 4.835 4.350 0.000 0.000 0.249 181 T C 0.859 175.557 174.700 -0.005 0.000 1.096 181 T CA 0.543 62.639 62.100 -0.006 0.000 1.012 181 T CB -0.024 68.841 68.868 -0.006 0.000 0.977 181 T HN 1.967 nan 8.240 nan 0.000 0.527 182 G N 1.288 110.086 108.800 -0.004 0.000 2.350 182 G HA2 0.253 4.213 3.960 0.000 0.000 0.274 182 G HA3 0.253 4.213 3.960 0.000 0.000 0.274 182 G C -0.539 174.359 174.900 -0.003 0.000 1.621 182 G CA -0.730 44.368 45.100 -0.004 0.000 0.935 182 G HN 0.514 nan 8.290 nan 0.000 0.694 183 L N 1.500 122.721 121.223 -0.003 0.000 4.272 183 L HA -0.162 4.178 4.340 0.000 0.000 0.479 183 L C -0.163 176.706 176.870 -0.003 0.000 1.045 183 L CA 2.014 56.852 54.840 -0.003 0.000 0.625 183 L CB -1.072 40.986 42.059 -0.003 0.000 1.189 183 L HN 0.958 nan 8.230 nan 0.000 0.704 184 Q N 1.666 121.464 119.800 -0.003 0.000 3.163 184 Q HA 0.097 4.437 4.340 0.000 0.000 0.182 184 Q C -1.218 174.780 176.000 -0.003 0.000 0.996 184 Q CA -0.653 55.148 55.803 -0.003 0.000 1.181 184 Q CB 0.886 29.622 28.738 -0.003 0.000 1.908 184 Q HN 0.471 nan 8.270 nan 0.000 0.577 185 D N 2.471 122.870 120.400 -0.003 0.000 2.358 185 D HA 0.287 4.927 4.640 0.000 0.000 0.244 185 D C -0.313 175.984 176.300 -0.004 0.000 1.163 185 D CA 0.227 54.225 54.000 -0.004 0.000 0.945 185 D CB 0.954 41.752 40.800 -0.003 0.000 1.152 185 D HN 0.344 nan 8.370 nan 0.000 0.451 186 E N 0.028 120.225 120.200 -0.005 0.000 2.308 186 E HA 0.461 4.811 4.350 0.000 0.000 0.275 186 E C -1.207 175.390 176.600 -0.005 0.000 0.890 186 E CA -0.859 55.538 56.400 -0.005 0.000 0.754 186 E CB 2.477 32.174 29.700 -0.005 0.000 1.207 186 E HN 0.067 nan 8.360 nan 0.000 0.426 187 L N 2.676 123.896 121.223 -0.005 0.000 2.376 187 L HA 0.542 4.882 4.340 0.000 0.000 0.275 187 L C -1.681 175.186 176.870 -0.006 0.000 0.987 187 L CA -0.089 54.747 54.840 -0.006 0.000 0.828 187 L CB 1.318 43.374 42.059 -0.006 0.000 1.249 187 L HN 0.472 nan 8.230 nan 0.000 0.409 188 D N 3.891 124.286 120.400 -0.007 0.000 2.857 188 D HA 0.417 5.057 4.640 0.000 0.000 0.227 188 D C -1.189 175.107 176.300 -0.007 0.000 1.192 188 D CA -0.251 53.745 54.000 -0.006 0.000 0.857 188 D CB 2.929 43.725 40.800 -0.007 0.000 1.645 188 D HN 0.252 nan 8.370 nan 0.000 0.482 189 V N 1.578 121.489 119.914 -0.006 0.000 2.427 189 V HA 0.490 4.610 4.120 0.000 0.000 0.286 189 V C 0.525 176.616 176.094 -0.005 0.000 1.034 189 V CA -0.549 61.748 62.300 -0.006 0.000 0.893 189 V CB 1.389 33.209 31.823 -0.005 0.000 0.982 189 V HN 0.459 nan 8.190 nan 0.000 0.452 190 V N 1.610 121.521 119.914 -0.005 0.000 3.155 190 V HA 0.701 4.821 4.120 0.000 0.000 0.313 190 V C -0.336 175.757 176.094 -0.001 0.000 1.162 190 V CA -1.055 61.243 62.300 -0.004 0.000 1.048 190 V CB 2.175 33.995 31.823 -0.005 0.000 1.092 190 V HN 0.661 nan 8.190 nan 0.000 0.447 191 E N 1.453 121.653 120.200 0.000 0.000 2.415 191 E HA 0.565 4.915 4.350 0.000 0.000 0.260 191 E C 0.241 176.845 176.600 0.007 0.000 1.016 191 E CA 1.025 57.427 56.400 0.004 0.000 0.924 191 E CB 0.618 30.321 29.700 0.005 0.000 0.961 191 E HN 1.205 nan 8.360 nan 0.000 0.459 192 G N 1.448 110.255 108.800 0.012 0.000 2.550 192 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 192 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 192 G C -1.203 173.715 174.900 0.030 0.000 1.402 192 G CA -0.631 44.480 45.100 0.018 0.000 0.784 192 G HN 0.403 nan 8.290 nan 0.000 0.482 193 M N -0.328 119.298 119.600 0.043 0.000 2.790 193 M HA 0.575 5.055 4.480 0.000 0.000 0.272 193 M C -2.377 173.966 176.300 0.072 0.000 1.168 193 M CA -0.662 54.681 55.300 0.072 0.000 0.829 193 M CB 2.429 35.096 32.600 0.112 0.000 1.675 193 M HN 0.749 nan 8.290 nan 0.000 0.505 194 Q N 3.066 122.917 119.800 0.084 0.000 2.268 194 Q HA 0.608 4.948 4.340 0.000 0.000 0.266 194 Q C -2.233 173.828 176.000 0.102 0.000 1.006 194 Q CA -0.627 55.175 55.803 -0.001 0.000 0.824 194 Q CB 1.952 30.657 28.738 -0.056 0.000 1.306 194 Q HN 0.592 nan 8.270 nan 0.000 0.424 195 F N -0.088 119.857 119.950 -0.009 0.000 2.618 195 F HA 0.584 5.111 4.527 0.000 0.000 0.332 195 F C -0.419 175.378 175.800 -0.005 0.000 1.061 195 F CA -1.246 56.752 58.000 -0.004 0.000 0.974 195 F CB 0.963 39.963 39.000 0.000 0.000 1.310 195 F HN 0.277 nan 8.300 nan 0.000 0.491 196 D N 2.679 123.205 120.400 0.210 0.000 2.563 196 D HA 0.247 4.887 4.640 0.000 0.000 0.222 196 D C -0.358 176.018 176.300 0.127 0.000 1.145 196 D CA 0.132 54.189 54.000 0.094 0.000 1.001 196 D CB 0.076 40.928 40.800 0.085 0.000 1.049 196 D HN 0.294 nan 8.370 nan 0.000 0.515 197 R N 0.447 120.986 120.500 0.065 0.000 2.535 197 R HA 0.500 4.840 4.340 0.000 0.000 0.274 197 R C 0.106 176.371 176.300 -0.059 0.000 1.090 197 R CA -0.707 55.446 56.100 0.089 0.000 0.930 197 R CB 2.011 32.498 30.300 0.313 0.000 1.223 197 R HN 0.290 nan 8.270 nan 0.000 0.441 198 G N 0.943 109.683 108.800 -0.099 0.000 2.705 198 G HA2 0.472 4.432 3.960 0.000 0.000 0.299 198 G HA3 0.472 4.432 3.960 0.000 0.000 0.299 198 G C -0.669 174.157 174.900 -0.122 0.000 1.315 198 G CA -0.595 44.362 45.100 -0.239 0.000 1.045 198 G HN 0.437 nan 8.290 nan 0.000 0.517 199 Y N -1.033 119.314 120.300 0.077 0.000 2.702 199 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 199 Y C 1.099 177.120 175.900 0.201 0.000 1.235 199 Y CA -0.941 57.255 58.100 0.160 0.000 1.492 199 Y CB 0.278 38.879 38.460 0.234 0.000 1.308 199 Y HN 0.173 nan 8.280 nan 0.000 0.589 200 L N 2.438 123.955 121.223 0.491 0.000 2.627 200 L HA 0.125 4.465 4.340 0.000 0.000 0.233 200 L C 0.532 177.635 176.870 0.388 0.000 1.144 200 L CA 0.737 55.805 54.840 0.379 0.000 0.892 200 L CB -0.426 41.825 42.059 0.320 0.000 1.039 200 L HN 0.828 nan 8.230 nan 0.000 0.442 201 S N -1.930 114.063 115.700 0.487 0.000 2.669 201 S HA 0.303 4.773 4.470 0.000 0.000 0.304 201 S C -2.667 171.875 174.600 -0.098 0.000 1.021 201 S CA -0.934 57.368 58.200 0.171 0.000 0.854 201 S CB 1.358 64.508 63.200 -0.082 0.000 1.048 201 S HN -0.230 nan 8.310 nan 0.000 0.452 202 P HA 0.370 nan 4.420 nan 0.000 0.335 202 P C 0.177 177.214 177.300 -0.439 0.000 1.379 202 P CA 0.554 63.214 63.100 -0.734 0.000 0.794 202 P CB -0.004 31.298 31.700 -0.663 0.000 1.849 203 Y N -4.805 115.304 120.300 -0.318 0.000 2.818 203 Y HA -0.309 4.241 4.550 -0.000 0.000 0.487 203 Y C 1.875 177.679 175.900 -0.160 0.000 1.146 203 Y CA 1.556 59.506 58.100 -0.250 0.000 2.839 203 Y CB -2.941 35.318 38.460 -0.335 0.000 0.893 203 Y HN 0.102 nan 8.280 nan 0.000 0.545 204 F N 0.584 120.528 119.950 -0.010 0.000 2.333 204 F HA -0.038 4.489 4.527 0.000 0.000 0.300 204 F C 1.462 177.226 175.800 -0.061 0.000 1.083 204 F CA 0.576 58.566 58.000 -0.016 0.000 1.395 204 F CB -0.566 38.434 39.000 0.001 0.000 1.056 204 F HN -0.018 nan 8.300 nan 0.000 0.529 205 I N 2.265 122.837 120.570 0.002 0.000 2.742 205 I HA -0.152 4.018 4.170 0.000 0.000 0.287 205 I C 0.579 176.700 176.117 0.007 0.000 1.186 205 I CA 0.437 61.710 61.300 -0.044 0.000 1.417 205 I CB 0.092 37.990 38.000 -0.171 0.000 1.377 205 I HN 0.175 nan 8.210 nan 0.000 0.556 206 N N 4.798 123.516 118.700 0.030 0.000 2.197 206 N HA 0.075 4.815 4.740 0.000 0.000 0.228 206 N C -0.198 175.323 175.510 0.018 0.000 1.212 206 N CA -0.260 52.807 53.050 0.029 0.000 0.883 206 N CB 0.549 39.061 38.487 0.041 0.000 1.107 206 N HN 0.310 nan 8.380 nan 0.000 0.519 207 K N 1.188 121.596 120.400 0.014 0.000 3.146 207 K HA 0.275 4.595 4.320 0.000 0.000 0.168 207 K C -2.083 174.520 176.600 0.006 0.000 1.075 207 K CA -1.458 54.837 56.287 0.013 0.000 0.843 207 K CB 1.825 34.337 32.500 0.020 0.000 1.002 207 K HN 0.019 nan 8.250 nan 0.000 0.597 208 P HA -0.236 nan 4.420 nan 0.000 0.219 208 P C 0.473 177.767 177.300 -0.010 0.000 1.145 208 P CA 1.462 64.551 63.100 -0.018 0.000 0.813 208 P CB 0.574 32.261 31.700 -0.021 0.000 0.771 209 E N 0.337 120.536 120.200 -0.002 0.000 2.007 209 E HA -0.135 4.215 4.350 0.000 0.000 0.194 209 E C 2.101 178.702 176.600 0.002 0.000 0.999 209 E CA 2.264 58.663 56.400 -0.001 0.000 0.811 209 E CB -1.615 28.086 29.700 0.002 0.000 0.762 209 E HN 0.379 nan 8.360 nan 0.000 0.450 210 T N -2.503 112.058 114.554 0.012 0.000 3.129 210 T HA 0.264 4.614 4.350 0.000 0.000 0.251 210 T C 1.476 176.198 174.700 0.036 0.000 1.117 210 T CA 0.209 62.322 62.100 0.022 0.000 1.034 210 T CB -0.010 68.876 68.868 0.030 0.000 0.968 210 T HN 0.375 nan 8.240 nan 0.000 0.526 211 G N 1.142 109.960 108.800 0.030 0.000 2.249 211 G HA2 0.021 3.981 3.960 0.000 0.000 0.273 211 G HA3 0.021 3.981 3.960 0.000 0.000 0.273 211 G C 0.156 175.126 174.900 0.118 0.000 1.036 211 G CA 0.056 45.185 45.100 0.049 0.000 0.824 211 G HN 1.163 nan 8.290 nan 0.000 0.504 212 A N -1.419 121.456 122.820 0.093 0.000 2.346 212 A HA 0.923 5.243 4.320 0.000 0.000 0.313 212 A C -0.104 177.541 177.584 0.101 0.000 1.140 212 A CA -0.298 51.817 52.037 0.129 0.000 0.826 212 A CB 1.979 21.029 19.000 0.083 0.000 1.332 212 A HN 1.148 nan 8.150 nan 0.000 0.457 213 V N 0.857 120.846 119.914 0.125 0.000 2.435 213 V HA 0.506 4.626 4.120 0.000 0.000 0.290 213 V C -0.103 176.020 176.094 0.048 0.000 1.030 213 V CA -0.310 62.044 62.300 0.090 0.000 0.881 213 V CB 1.178 33.071 31.823 0.116 0.000 0.983 213 V HN 0.913 nan 8.190 nan 0.000 0.445 214 E N 4.527 124.746 120.200 0.031 0.000 2.255 214 E HA 0.598 4.948 4.350 0.000 0.000 0.256 214 E C -1.647 174.955 176.600 0.004 0.000 0.887 214 E CA -0.509 55.898 56.400 0.012 0.000 0.782 214 E CB 1.429 31.136 29.700 0.011 0.000 1.214 214 E HN 0.630 nan 8.360 nan 0.000 0.417 215 L N 3.288 124.506 121.223 -0.008 0.000 2.346 215 L HA 0.525 4.865 4.340 0.000 0.000 0.274 215 L C -0.125 176.728 176.870 -0.028 0.000 1.007 215 L CA -0.866 53.964 54.840 -0.016 0.000 0.818 215 L CB 1.847 43.893 42.059 -0.022 0.000 1.284 215 L HN 0.437 nan 8.230 nan 0.000 0.424 216 E N 1.209 121.388 120.200 -0.035 0.000 2.171 216 E HA 0.275 4.625 4.350 0.000 0.000 0.271 216 E C -0.316 176.236 176.600 -0.080 0.000 0.916 216 E CA -0.589 55.782 56.400 -0.048 0.000 0.774 216 E CB 1.745 31.423 29.700 -0.037 0.000 1.128 216 E HN 0.608 nan 8.360 nan 0.000 0.403 217 S N 1.888 117.531 115.700 -0.096 0.000 3.559 217 S HA -0.126 4.344 4.470 0.000 0.000 0.369 217 S C -2.088 172.367 174.600 -0.241 0.000 0.987 217 S CA 0.358 58.465 58.200 -0.155 0.000 1.187 217 S CB -1.281 61.828 63.200 -0.153 0.000 0.914 217 S HN 0.471 nan 8.310 nan 0.000 0.480 218 P HA 0.508 nan 4.420 nan 0.000 0.278 218 P C -0.157 177.014 177.300 -0.215 0.000 1.258 218 P CA -0.601 62.395 63.100 -0.172 0.000 0.811 218 P CB 0.553 32.218 31.700 -0.058 0.000 1.063 219 F N 0.036 119.986 119.950 -0.001 0.000 2.399 219 F HA 0.456 4.983 4.527 -0.000 0.000 0.328 219 F C 0.787 176.587 175.800 0.001 0.000 1.084 219 F CA -0.493 57.508 58.000 0.001 0.000 1.053 219 F CB 0.834 39.834 39.000 0.000 0.000 1.209 219 F HN 0.041 nan 8.300 nan 0.000 0.502 220 I N 4.199 124.905 120.570 0.225 0.000 2.418 220 I HA 0.260 4.430 4.170 0.000 0.000 0.287 220 I C -1.243 174.929 176.117 0.092 0.000 1.008 220 I CA -0.957 60.416 61.300 0.123 0.000 1.104 220 I CB 1.802 39.859 38.000 0.095 0.000 1.264 220 I HN 0.255 nan 8.210 nan 0.000 0.438 221 L N 8.264 129.524 121.223 0.062 0.000 2.265 221 L HA 0.498 4.838 4.340 0.000 0.000 0.288 221 L C -0.997 175.888 176.870 0.023 0.000 1.058 221 L CA 0.031 54.890 54.840 0.031 0.000 0.809 221 L CB 0.818 42.889 42.059 0.020 0.000 1.179 221 L HN 0.458 nan 8.230 nan 0.000 0.429 222 L N 6.509 127.739 121.223 0.012 0.000 2.301 222 L HA 0.711 5.051 4.340 0.000 0.000 0.278 222 L C -0.133 176.733 176.870 -0.006 0.000 1.022 222 L CA -0.438 54.401 54.840 -0.001 0.000 0.854 222 L CB 1.198 43.252 42.059 -0.008 0.000 1.226 222 L HN 0.799 nan 8.230 nan 0.000 0.429 223 A N 1.748 124.566 122.820 -0.004 0.000 2.285 223 A HA 0.369 4.689 4.320 0.000 0.000 0.310 223 A C -0.518 177.064 177.584 -0.004 0.000 1.266 223 A CA -0.540 51.496 52.037 -0.002 0.000 0.832 223 A CB 0.789 19.792 19.000 0.005 0.000 1.163 223 A HN 0.687 nan 8.150 nan 0.000 0.499 224 D N 2.992 123.388 120.400 -0.008 0.000 2.551 224 D HA 0.400 5.040 4.640 0.000 0.000 0.223 224 D C 0.077 176.378 176.300 0.001 0.000 1.144 224 D CA 0.377 54.372 54.000 -0.008 0.000 1.025 224 D CB -0.578 40.214 40.800 -0.014 0.000 1.085 224 D HN 0.638 nan 8.370 nan 0.000 0.506 225 K N -0.117 120.288 120.400 0.008 0.000 3.138 225 K HA 0.223 4.543 4.320 0.000 0.000 0.309 225 K C -1.399 175.213 176.600 0.021 0.000 1.090 225 K CA -1.190 55.106 56.287 0.014 0.000 0.816 225 K CB 0.415 32.922 32.500 0.011 0.000 1.476 225 K HN -0.113 nan 8.250 nan 0.000 0.380 226 K N 1.264 121.679 120.400 0.024 0.000 2.211 226 K HA 0.435 4.755 4.320 0.000 0.000 0.275 226 K C -0.640 175.978 176.600 0.029 0.000 1.024 226 K CA -0.572 55.733 56.287 0.030 0.000 0.887 226 K CB 0.962 33.481 32.500 0.032 0.000 1.084 226 K HN 0.366 nan 8.250 nan 0.000 0.463 227 I N 2.280 122.871 120.570 0.035 0.000 2.307 227 I HA 0.074 4.244 4.170 0.000 0.000 0.289 227 I C 0.543 176.683 176.117 0.038 0.000 1.021 227 I CA -0.016 61.304 61.300 0.034 0.000 1.224 227 I CB 1.519 39.541 38.000 0.037 0.000 1.376 227 I HN 0.631 nan 8.210 nan 0.000 0.470 228 S N 3.956 119.674 115.700 0.030 0.000 2.559 228 S HA 0.245 4.715 4.470 0.000 0.000 0.226 228 S C 0.318 174.933 174.600 0.025 0.000 1.030 228 S CA -0.210 58.007 58.200 0.029 0.000 0.956 228 S CB 0.159 63.374 63.200 0.024 0.000 0.900 228 S HN 0.609 nan 8.310 nan 0.000 0.510 229 N N 0.930 119.644 118.700 0.023 0.000 2.295 229 N HA 0.365 5.105 4.740 0.000 0.000 0.293 229 N C -0.440 175.082 175.510 0.020 0.000 1.040 229 N CA -0.330 52.731 53.050 0.018 0.000 0.840 229 N CB 2.008 40.503 38.487 0.013 0.000 1.468 229 N HN 0.029 nan 8.380 nan 0.000 0.478 230 I N 1.726 122.308 120.570 0.020 0.000 3.456 230 I HA -0.068 4.102 4.170 0.000 0.000 0.291 230 I C 2.252 178.378 176.117 0.015 0.000 1.307 230 I CA 0.525 61.838 61.300 0.022 0.000 1.333 230 I CB 0.016 38.031 38.000 0.024 0.000 1.032 230 I HN 0.441 nan 8.210 nan 0.000 0.506 231 R N 0.918 121.425 120.500 0.011 0.000 2.075 231 R HA -0.174 4.166 4.340 0.000 0.000 0.232 231 R C 1.845 178.149 176.300 0.006 0.000 1.126 231 R CA 1.667 57.772 56.100 0.007 0.000 0.963 231 R CB -0.074 30.229 30.300 0.006 0.000 0.858 231 R HN 0.456 nan 8.270 nan 0.000 0.435 232 E N -0.053 120.151 120.200 0.007 0.000 2.153 232 E HA -0.183 4.167 4.350 0.000 0.000 0.194 232 E C 2.009 178.611 176.600 0.003 0.000 0.988 232 E CA 1.045 57.448 56.400 0.005 0.000 0.811 232 E CB -0.002 29.702 29.700 0.007 0.000 0.746 232 E HN 0.329 nan 8.360 nan 0.000 0.466 233 M N 0.508 120.112 119.600 0.008 0.000 2.132 233 M HA -0.090 4.390 4.480 0.000 0.000 0.263 233 M C 2.371 178.672 176.300 0.003 0.000 1.065 233 M CA 1.133 56.437 55.300 0.008 0.000 1.122 233 M CB -0.935 31.676 32.600 0.019 0.000 1.365 233 M HN 0.169 nan 8.290 nan 0.000 0.411 234 L N 0.388 121.614 121.223 0.004 0.000 2.040 234 L HA -0.288 4.052 4.340 0.000 0.000 0.228 234 L C -0.186 176.680 176.870 -0.006 0.000 1.092 234 L CA 2.199 57.040 54.840 0.001 0.000 0.805 234 L CB -2.791 39.269 42.059 0.001 0.000 0.905 234 L HN 0.210 nan 8.230 nan 0.000 0.443 235 P HA -0.130 nan 4.420 nan 0.000 0.215 235 P C 1.852 179.135 177.300 -0.029 0.000 1.153 235 P CA 1.595 64.684 63.100 -0.019 0.000 0.853 235 P CB -0.007 31.682 31.700 -0.019 0.000 0.788 236 V N 0.185 120.080 119.914 -0.031 0.000 2.453 236 V HA -0.163 3.957 4.120 0.000 0.000 0.247 236 V C 2.851 178.921 176.094 -0.040 0.000 1.048 236 V CA 1.278 63.550 62.300 -0.048 0.000 1.049 236 V CB -1.163 30.636 31.823 -0.041 0.000 0.672 236 V HN -0.002 nan 8.190 nan 0.000 0.457 237 L N -0.160 121.054 121.223 -0.015 0.000 2.131 237 L HA -0.165 4.175 4.340 0.000 0.000 0.210 237 L C 2.558 179.428 176.870 0.000 0.000 1.092 237 L CA 1.565 56.406 54.840 0.001 0.000 0.759 237 L CB -0.538 41.530 42.059 0.014 0.000 0.903 237 L HN 0.423 nan 8.230 nan 0.000 0.435 238 E N 0.088 120.283 120.200 -0.008 0.000 2.152 238 E HA -0.130 4.220 4.350 0.000 0.000 0.192 238 E C 2.274 178.864 176.600 -0.016 0.000 0.983 238 E CA 0.904 57.301 56.400 -0.006 0.000 0.818 238 E CB -0.074 29.621 29.700 -0.008 0.000 0.758 238 E HN 0.480 nan 8.360 nan 0.000 0.467 239 A N 1.052 123.848 122.820 -0.041 0.000 1.969 239 A HA -0.083 4.237 4.320 0.000 0.000 0.218 239 A C 2.389 179.932 177.584 -0.069 0.000 1.169 239 A CA 0.821 52.815 52.037 -0.071 0.000 0.635 239 A CB -0.278 18.649 19.000 -0.122 0.000 0.810 239 A HN 0.108 nan 8.150 nan 0.000 0.445 240 V N -0.508 119.379 119.914 -0.045 0.000 2.951 240 V HA -0.080 4.040 4.120 0.000 0.000 0.255 240 V C 2.861 179.002 176.094 0.078 0.000 1.088 240 V CA 1.283 63.606 62.300 0.039 0.000 1.109 240 V CB -0.618 31.244 31.823 0.065 0.000 0.724 240 V HN 0.593 nan 8.190 nan 0.000 0.471 241 A N -0.029 122.816 122.820 0.041 0.000 1.873 241 A HA -0.106 4.214 4.320 0.000 0.000 0.215 241 A C 1.544 179.156 177.584 0.046 0.000 1.186 241 A CA 1.069 53.132 52.037 0.042 0.000 0.616 241 A CB -0.181 18.834 19.000 0.025 0.000 0.823 241 A HN 0.523 nan 8.150 nan 0.000 0.442 242 K N -2.589 117.833 120.400 0.037 0.000 2.136 242 K HA 0.430 4.750 4.320 0.000 0.000 0.237 242 K C 1.147 177.792 176.600 0.075 0.000 1.048 242 K CA 0.197 56.508 56.287 0.040 0.000 0.880 242 K CB 0.100 32.613 32.500 0.023 0.000 1.105 242 K HN 0.710 nan 8.250 nan 0.000 0.507 243 A N 0.039 122.909 122.820 0.083 0.000 3.925 243 A HA -0.245 4.075 4.320 0.000 0.000 0.247 243 A C 1.302 178.955 177.584 0.115 0.000 0.630 243 A CA 1.938 54.055 52.037 0.133 0.000 1.174 243 A CB -2.503 16.651 19.000 0.256 0.000 1.222 243 A HN 1.526 nan 8.150 nan 0.000 0.676 244 G N -0.777 108.084 108.800 0.102 0.000 2.323 244 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 244 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 244 G C -0.117 174.820 174.900 0.062 0.000 1.040 244 G CA 1.532 46.675 45.100 0.071 0.000 0.942 244 G HN 1.171 nan 8.290 nan 0.000 0.506 245 K N 0.373 120.833 120.400 0.101 0.000 2.328 245 K HA 0.564 4.884 4.320 0.000 0.000 0.246 245 K C -2.133 174.510 176.600 0.072 0.000 0.955 245 K CA -2.085 54.219 56.287 0.028 0.000 0.817 245 K CB 2.656 35.077 32.500 -0.131 0.000 1.208 245 K HN 0.070 nan 8.250 nan 0.000 0.432 246 P HA 0.114 nan 4.420 nan 0.000 0.274 246 P C -1.156 176.190 177.300 0.076 0.000 1.260 246 P CA -0.477 62.646 63.100 0.037 0.000 0.793 246 P CB 0.645 32.347 31.700 0.003 0.000 1.048 247 L N 0.683 121.945 121.223 0.064 0.000 2.431 247 L HA 0.563 4.903 4.340 0.000 0.000 0.266 247 L C -1.572 175.307 176.870 0.013 0.000 0.978 247 L CA -0.976 53.913 54.840 0.083 0.000 0.822 247 L CB 1.788 43.903 42.059 0.093 0.000 1.310 247 L HN 0.172 nan 8.230 nan 0.000 0.409 248 L N 5.844 127.083 121.223 0.027 0.000 2.325 248 L HA 0.638 4.978 4.340 0.000 0.000 0.281 248 L C -1.290 175.587 176.870 0.011 0.000 1.004 248 L CA -0.238 54.596 54.840 -0.010 0.000 0.823 248 L CB 1.247 43.315 42.059 0.014 0.000 1.236 248 L HN 0.442 nan 8.230 nan 0.000 0.415 249 I N 6.955 127.514 120.570 -0.019 0.000 2.304 249 I HA 0.318 4.488 4.170 0.000 0.000 0.291 249 I C -0.163 175.972 176.117 0.031 0.000 1.018 249 I CA -0.203 61.102 61.300 0.009 0.000 1.260 249 I CB 1.061 39.063 38.000 0.005 0.000 1.390 249 I HN 0.568 nan 8.210 nan 0.000 0.475 250 I N 6.014 126.610 120.570 0.043 0.000 2.390 250 I HA 0.571 4.741 4.170 0.000 0.000 0.283 250 I C 0.246 176.377 176.117 0.022 0.000 1.016 250 I CA -0.212 61.118 61.300 0.051 0.000 1.151 250 I CB 1.432 39.458 38.000 0.044 0.000 1.293 250 I HN 0.665 nan 8.210 nan 0.000 0.458 251 A N 4.518 127.357 122.820 0.032 0.000 2.483 251 A HA 0.457 4.777 4.320 0.000 0.000 0.286 251 A C 0.832 178.432 177.584 0.027 0.000 1.207 251 A CA -0.524 51.527 52.037 0.023 0.000 0.764 251 A CB 1.327 20.346 19.000 0.031 0.000 1.341 251 A HN 0.701 nan 8.150 nan 0.000 0.428 252 E N -0.721 119.494 120.200 0.025 0.000 2.153 252 E HA -0.125 4.225 4.350 0.000 0.000 0.194 252 E C -0.415 176.214 176.600 0.049 0.000 0.988 252 E CA 1.446 57.866 56.400 0.033 0.000 0.811 252 E CB 0.171 29.890 29.700 0.032 0.000 0.746 252 E HN 0.555 nan 8.360 nan 0.000 0.466 253 D N -2.007 118.423 120.400 0.052 0.000 2.783 253 D HA 0.108 4.748 4.640 0.000 0.000 0.253 253 D C -1.892 174.447 176.300 0.066 0.000 1.206 253 D CA -0.443 53.595 54.000 0.064 0.000 0.740 253 D CB 1.799 42.633 40.800 0.058 0.000 1.313 253 D HN -0.145 nan 8.370 nan 0.000 0.427 254 V N 2.489 122.453 119.914 0.083 0.000 2.419 254 V HA 0.439 4.559 4.120 0.000 0.000 0.287 254 V C -0.035 176.112 176.094 0.089 0.000 1.017 254 V CA -0.545 61.808 62.300 0.089 0.000 0.844 254 V CB 1.564 33.456 31.823 0.116 0.000 1.011 254 V HN 0.403 nan 8.190 nan 0.000 0.429 255 E N 2.186 122.426 120.200 0.067 0.000 2.303 255 E HA 0.713 5.063 4.350 0.000 0.000 0.254 255 E C 1.121 177.748 176.600 0.044 0.000 0.979 255 E CA -0.245 56.188 56.400 0.055 0.000 0.843 255 E CB 1.421 31.147 29.700 0.043 0.000 1.245 255 E HN 0.737 nan 8.360 nan 0.000 0.413 256 G N 1.191 110.011 108.800 0.032 0.000 2.664 256 G HA2 -0.477 3.483 3.960 0.000 0.000 0.595 256 G HA3 -0.477 3.483 3.960 0.000 0.000 0.595 256 G C 1.125 176.035 174.900 0.016 0.000 1.190 256 G CA 1.138 46.250 45.100 0.019 0.000 0.891 256 G HN 0.740 nan 8.290 nan 0.000 0.663 257 E N 0.691 120.897 120.200 0.011 0.000 2.164 257 E HA -0.285 4.065 4.350 0.000 0.000 0.206 257 E C 2.870 179.480 176.600 0.016 0.000 1.032 257 E CA 2.505 58.910 56.400 0.008 0.000 0.832 257 E CB -0.591 29.114 29.700 0.008 0.000 0.742 257 E HN 0.684 nan 8.360 nan 0.000 0.460 258 A N 1.082 123.920 122.820 0.029 0.000 1.845 258 A HA -0.178 4.142 4.320 0.000 0.000 0.215 258 A C 2.246 179.868 177.584 0.064 0.000 1.195 258 A CA 1.556 53.620 52.037 0.044 0.000 0.616 258 A CB -0.872 18.157 19.000 0.049 0.000 0.832 258 A HN 0.358 nan 8.150 nan 0.000 0.443 259 L N -0.135 121.132 121.223 0.073 0.000 2.012 259 L HA -0.108 4.232 4.340 0.000 0.000 0.210 259 L C 2.699 179.591 176.870 0.036 0.000 1.073 259 L CA 2.330 57.230 54.840 0.101 0.000 0.748 259 L CB -0.867 41.249 42.059 0.095 0.000 0.891 259 L HN 0.383 nan 8.230 nan 0.000 0.431 260 A N -1.447 121.372 122.820 -0.003 0.000 1.873 260 A HA -0.260 4.060 4.320 0.000 0.000 0.218 260 A C 2.278 179.834 177.584 -0.047 0.000 1.193 260 A CA 2.636 54.643 52.037 -0.051 0.000 0.629 260 A CB -1.379 17.595 19.000 -0.043 0.000 0.826 260 A HN 0.533 nan 8.150 nan 0.000 0.447 261 T N 0.506 115.055 114.554 -0.009 0.000 2.788 261 T HA -0.094 4.256 4.350 0.000 0.000 0.268 261 T C 1.812 176.527 174.700 0.026 0.000 1.044 261 T CA 1.472 63.573 62.100 0.001 0.000 1.139 261 T CB -0.398 68.479 68.868 0.015 0.000 0.867 261 T HN 0.367 nan 8.240 nan 0.000 0.454 262 L N 0.650 121.917 121.223 0.074 0.000 1.994 262 L HA -0.084 4.256 4.340 0.000 0.000 0.208 262 L C 2.716 179.671 176.870 0.142 0.000 1.071 262 L CA 0.951 55.889 54.840 0.164 0.000 0.745 262 L CB -0.854 41.383 42.059 0.296 0.000 0.892 262 L HN 0.128 nan 8.230 nan 0.000 0.431 263 V N -0.479 119.416 119.914 -0.033 0.000 2.324 263 V HA -0.293 3.827 4.120 0.000 0.000 0.250 263 V C 2.389 178.377 176.094 -0.177 0.000 1.060 263 V CA 1.675 63.800 62.300 -0.292 0.000 1.042 263 V CB -0.448 31.111 31.823 -0.441 0.000 0.650 263 V HN 0.190 nan 8.190 nan 0.000 0.450 264 V N 0.251 120.090 119.914 -0.125 0.000 2.221 264 V HA -0.268 3.852 4.120 0.000 0.000 0.242 264 V C 2.128 178.204 176.094 -0.030 0.000 1.041 264 V CA 2.521 64.763 62.300 -0.097 0.000 0.995 264 V CB -0.950 30.825 31.823 -0.080 0.000 0.635 264 V HN 0.604 nan 8.190 nan 0.000 0.448 265 N N 0.409 119.111 118.700 0.003 0.000 2.069 265 N HA -0.273 4.467 4.740 0.000 0.000 0.196 265 N C 1.813 177.352 175.510 0.049 0.000 1.024 265 N CA 2.168 55.234 53.050 0.028 0.000 0.869 265 N CB -0.345 38.167 38.487 0.041 0.000 1.035 265 N HN 0.719 nan 8.380 nan 0.000 0.434 266 T N -1.149 113.457 114.554 0.088 0.000 2.962 266 T HA -0.079 4.271 4.350 0.000 0.000 0.270 266 T C 1.541 176.293 174.700 0.086 0.000 1.088 266 T CA 0.706 62.875 62.100 0.116 0.000 1.127 266 T CB -0.103 68.900 68.868 0.225 0.000 0.883 266 T HN 0.168 nan 8.240 nan 0.000 0.493 267 M N 0.445 120.074 119.600 0.049 0.000 2.563 267 M HA 0.306 4.786 4.480 0.000 0.000 0.231 267 M C 1.008 177.319 176.300 0.019 0.000 1.136 267 M CA 0.226 55.543 55.300 0.029 0.000 1.026 267 M CB 0.016 32.603 32.600 -0.022 0.000 1.597 267 M HN 0.083 nan 8.290 nan 0.000 0.495 268 R N -1.280 119.233 120.500 0.022 0.000 2.592 268 R HA 0.249 4.589 4.340 0.000 0.000 0.439 268 R C 0.838 177.150 176.300 0.020 0.000 0.995 268 R CA 0.354 56.463 56.100 0.015 0.000 1.141 268 R CB 0.643 30.947 30.300 0.006 0.000 1.495 268 R HN 0.435 nan 8.270 nan 0.000 0.579 269 G N 1.670 110.487 108.800 0.029 0.000 2.200 269 G HA2 -0.294 3.666 3.960 0.000 0.000 0.268 269 G HA3 -0.294 3.666 3.960 0.000 0.000 0.268 269 G C 0.376 175.293 174.900 0.029 0.000 0.986 269 G CA 0.426 45.543 45.100 0.029 0.000 0.677 269 G HN 0.381 nan 8.290 nan 0.000 0.532 270 I N 0.932 121.521 120.570 0.031 0.000 2.204 270 I HA 0.400 4.570 4.170 0.000 0.000 0.285 270 I C 0.440 176.582 176.117 0.041 0.000 1.112 270 I CA -0.636 60.682 61.300 0.030 0.000 1.502 270 I CB 0.017 38.031 38.000 0.024 0.000 1.499 270 I HN 0.074 nan 8.210 nan 0.000 0.661 271 V N 2.669 122.609 119.914 0.044 0.000 3.301 271 V HA -0.182 3.938 4.120 0.000 0.000 0.474 271 V C -0.116 176.016 176.094 0.063 0.000 0.682 271 V CA -0.154 62.178 62.300 0.052 0.000 2.015 271 V CB -0.883 30.972 31.823 0.053 0.000 2.470 271 V HN 0.637 nan 8.190 nan 0.000 0.499 272 K N 4.142 124.577 120.400 0.059 0.000 2.316 272 K HA 0.699 5.019 4.320 0.000 0.000 0.289 272 K C -0.269 176.361 176.600 0.051 0.000 1.070 272 K CA -0.051 56.273 56.287 0.063 0.000 0.928 272 K CB 1.334 33.861 32.500 0.045 0.000 1.039 272 K HN 0.566 nan 8.250 nan 0.000 0.480 273 V N 0.939 120.889 119.914 0.060 0.000 3.102 273 V HA 0.907 5.027 4.120 0.000 0.000 0.312 273 V C -0.965 174.988 176.094 -0.235 0.000 1.135 273 V CA -1.139 61.148 62.300 -0.022 0.000 1.022 273 V CB 2.193 34.036 31.823 0.032 0.000 1.056 273 V HN 0.732 nan 8.190 nan 0.000 0.436 274 A N 1.315 123.851 122.820 -0.473 0.000 2.540 274 A HA 0.949 5.269 4.320 0.000 0.000 0.297 274 A C -0.900 176.289 177.584 -0.658 0.000 1.056 274 A CA 0.021 51.441 52.037 -1.028 0.000 0.700 274 A CB 1.661 20.358 19.000 -0.506 0.000 1.280 274 A HN 1.760 nan 8.150 nan 0.000 0.398 275 A N 0.927 123.311 122.820 -0.727 0.000 2.401 275 A HA 0.937 5.257 4.320 0.000 0.000 0.310 275 A C -0.333 177.253 177.584 0.004 0.000 1.075 275 A CA -0.094 51.839 52.037 -0.174 0.000 0.746 275 A CB 1.458 20.454 19.000 -0.007 0.000 1.277 275 A HN 2.394 nan 8.150 nan 0.000 0.425 276 V N -0.939 119.018 119.914 0.071 0.000 3.087 276 V HA 0.623 4.743 4.120 0.000 0.000 0.306 276 V C -0.637 175.544 176.094 0.145 0.000 1.187 276 V CA -1.235 61.145 62.300 0.134 0.000 0.999 276 V CB 1.551 33.468 31.823 0.156 0.000 1.049 276 V HN 0.877 nan 8.190 nan 0.000 0.431 277 K N 1.975 122.463 120.400 0.148 0.000 2.295 277 K HA 0.654 4.974 4.320 0.000 0.000 0.270 277 K C 0.471 177.137 176.600 0.110 0.000 1.011 277 K CA 0.345 56.702 56.287 0.116 0.000 0.953 277 K CB 1.262 33.826 32.500 0.107 0.000 0.956 277 K HN 1.139 nan 8.250 nan 0.000 0.477 278 A N 4.035 126.870 122.820 0.025 0.000 2.425 278 A HA 0.235 4.555 4.320 0.000 0.000 0.242 278 A C -2.054 175.479 177.584 -0.086 0.000 1.077 278 A CA -1.124 50.854 52.037 -0.099 0.000 0.781 278 A CB -0.316 18.627 19.000 -0.094 0.000 1.020 278 A HN 0.485 nan 8.150 nan 0.000 0.494 279 P HA 0.372 nan 4.420 nan 0.000 0.272 279 P C 0.693 177.982 177.300 -0.019 0.000 1.223 279 P CA 1.371 64.416 63.100 -0.092 0.000 0.784 279 P CB 0.585 32.142 31.700 -0.238 0.000 0.923 280 G N 1.829 110.675 108.800 0.077 0.000 2.692 280 G HA2 -0.099 3.861 3.960 0.000 0.000 0.248 280 G HA3 -0.099 3.861 3.960 0.000 0.000 0.248 280 G C -0.672 174.358 174.900 0.217 0.000 1.340 280 G CA 0.189 45.370 45.100 0.134 0.000 0.896 280 G HN 0.755 nan 8.290 nan 0.000 0.570 281 F N -2.815 117.142 119.950 0.012 0.000 2.754 281 F HA 0.825 5.352 4.527 0.000 0.000 0.320 281 F C 1.063 176.871 175.800 0.013 0.000 1.156 281 F CA 0.201 58.208 58.000 0.013 0.000 0.950 281 F CB 0.711 39.724 39.000 0.022 0.000 1.388 281 F HN 2.469 nan 8.300 nan 0.000 0.485 282 G N 1.092 109.867 108.800 -0.042 0.000 2.574 282 G HA2 -0.292 3.668 3.960 0.000 0.000 0.282 282 G HA3 -0.292 3.668 3.960 0.000 0.000 0.282 282 G C 0.268 175.067 174.900 -0.167 0.000 1.257 282 G CA 0.662 45.661 45.100 -0.169 0.000 0.956 282 G HN 0.909 nan 8.290 nan 0.000 0.560 283 D N 0.438 120.734 120.400 -0.174 0.000 2.117 283 D HA -0.094 4.546 4.640 0.000 0.000 0.198 283 D C 2.426 178.645 176.300 -0.135 0.000 0.982 283 D CA 1.540 55.469 54.000 -0.119 0.000 0.828 283 D CB -0.233 40.513 40.800 -0.090 0.000 0.967 283 D HN 0.637 nan 8.370 nan 0.000 0.464 284 R N 1.380 121.766 120.500 -0.191 0.000 2.241 284 R HA -0.053 4.287 4.340 0.000 0.000 0.224 284 R C 2.083 178.297 176.300 -0.142 0.000 1.101 284 R CA 0.795 56.798 56.100 -0.162 0.000 0.995 284 R CB -0.157 30.033 30.300 -0.183 0.000 0.870 284 R HN 0.040 nan 8.270 nan 0.000 0.463 285 R N 1.111 121.524 120.500 -0.147 0.000 2.090 285 R HA -0.049 4.291 4.340 0.000 0.000 0.228 285 R C 1.278 177.525 176.300 -0.089 0.000 1.110 285 R CA 1.401 57.442 56.100 -0.099 0.000 0.973 285 R CB 0.020 30.288 30.300 -0.054 0.000 0.869 285 R HN 0.276 nan 8.270 nan 0.000 0.440 286 K N 0.057 120.410 120.400 -0.079 0.000 2.155 286 K HA -0.010 4.310 4.320 0.000 0.000 0.203 286 K C 2.057 178.616 176.600 -0.068 0.000 1.052 286 K CA 1.070 57.319 56.287 -0.064 0.000 0.948 286 K CB 0.003 32.473 32.500 -0.050 0.000 0.728 286 K HN 0.187 nan 8.250 nan 0.000 0.448 287 A N 1.530 124.304 122.820 -0.076 0.000 1.898 287 A HA -0.100 4.220 4.320 0.000 0.000 0.216 287 A C 2.132 179.670 177.584 -0.077 0.000 1.181 287 A CA 1.238 53.233 52.037 -0.070 0.000 0.620 287 A CB -0.376 18.581 19.000 -0.073 0.000 0.819 287 A HN 0.150 nan 8.150 nan 0.000 0.442 288 M N -0.773 118.769 119.600 -0.097 0.000 2.254 288 M HA 0.009 4.489 4.480 0.000 0.000 0.265 288 M C 2.062 178.280 176.300 -0.137 0.000 1.066 288 M CA 0.936 56.166 55.300 -0.118 0.000 1.123 288 M CB -0.347 32.166 32.600 -0.144 0.000 1.388 288 M HN 0.365 nan 8.290 nan 0.000 0.425 289 L N 0.088 121.235 121.223 -0.126 0.000 2.131 289 L HA -0.243 4.097 4.340 0.000 0.000 0.210 289 L C 2.637 179.459 176.870 -0.080 0.000 1.092 289 L CA 1.286 56.056 54.840 -0.118 0.000 0.759 289 L CB -0.305 41.702 42.059 -0.088 0.000 0.903 289 L HN 0.329 nan 8.230 nan 0.000 0.435 290 Q N 0.159 119.920 119.800 -0.065 0.000 2.083 290 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 290 Q C 1.666 177.641 176.000 -0.042 0.000 0.969 290 Q CA 1.739 57.515 55.803 -0.045 0.000 0.838 290 Q CB -0.104 28.610 28.738 -0.040 0.000 0.900 290 Q HN 0.372 nan 8.270 nan 0.000 0.436 291 D N 0.042 120.412 120.400 -0.051 0.000 2.106 291 D HA -0.187 4.453 4.640 0.000 0.000 0.191 291 D C 1.909 178.191 176.300 -0.030 0.000 0.997 291 D CA 1.601 55.577 54.000 -0.040 0.000 0.834 291 D CB -0.299 40.473 40.800 -0.047 0.000 0.956 291 D HN 0.368 nan 8.370 nan 0.000 0.448 292 I N 1.156 121.697 120.570 -0.049 0.000 2.208 292 I HA -0.291 3.879 4.170 0.000 0.000 0.245 292 I C 2.526 178.639 176.117 -0.006 0.000 1.097 292 I CA 1.103 62.388 61.300 -0.025 0.000 1.363 292 I CB -0.327 37.634 38.000 -0.065 0.000 1.051 292 I HN -0.065 nan 8.210 nan 0.000 0.413 293 A N 0.676 123.486 122.820 -0.017 0.000 1.859 293 A HA -0.267 4.053 4.320 0.000 0.000 0.217 293 A C 2.407 179.993 177.584 0.003 0.000 1.198 293 A CA 2.827 54.862 52.037 -0.004 0.000 0.629 293 A CB -1.319 17.674 19.000 -0.012 0.000 0.830 293 A HN 0.399 nan 8.150 nan 0.000 0.446 294 T N 0.476 115.028 114.554 -0.003 0.000 2.635 294 T HA -0.180 4.170 4.350 0.000 0.000 0.267 294 T C 1.841 176.546 174.700 0.007 0.000 1.040 294 T CA 1.454 63.554 62.100 -0.000 0.000 1.156 294 T CB -0.441 68.423 68.868 -0.006 0.000 0.863 294 T HN 0.351 nan 8.240 nan 0.000 0.430 295 L N 1.787 123.015 121.223 0.009 0.000 2.127 295 L HA -0.092 4.248 4.340 0.000 0.000 0.211 295 L C 2.159 179.042 176.870 0.021 0.000 1.089 295 L CA 2.380 57.230 54.840 0.015 0.000 0.757 295 L CB -1.253 40.819 42.059 0.021 0.000 0.899 295 L HN 0.502 nan 8.230 nan 0.000 0.434 296 T N -4.283 110.286 114.554 0.026 0.000 3.092 296 T HA 0.286 4.636 4.350 0.000 0.000 0.258 296 T C 1.224 175.947 174.700 0.037 0.000 1.031 296 T CA 0.333 62.454 62.100 0.034 0.000 0.925 296 T CB -0.053 68.843 68.868 0.046 0.000 1.036 296 T HN 0.533 nan 8.240 nan 0.000 0.544 297 G N 0.515 109.332 108.800 0.028 0.000 2.273 297 G HA2 0.027 3.987 3.960 0.000 0.000 0.280 297 G HA3 0.027 3.987 3.960 0.000 0.000 0.280 297 G C 0.345 175.266 174.900 0.035 0.000 1.047 297 G CA -0.097 45.020 45.100 0.029 0.000 0.869 297 G HN 1.066 nan 8.290 nan 0.000 0.502 298 G N -1.781 107.037 108.800 0.031 0.000 2.667 298 G HA2 0.793 4.753 3.960 0.000 0.000 0.310 298 G HA3 0.793 4.753 3.960 0.000 0.000 0.310 298 G C -0.501 174.406 174.900 0.012 0.000 1.259 298 G CA 0.097 45.215 45.100 0.030 0.000 1.019 298 G HN 0.628 nan 8.290 nan 0.000 0.496 299 T N 0.325 114.883 114.554 0.005 0.000 2.812 299 T HA 0.434 4.784 4.350 0.000 0.000 0.282 299 T C 0.020 174.716 174.700 -0.007 0.000 0.990 299 T CA -0.284 61.814 62.100 -0.004 0.000 0.960 299 T CB 1.652 70.516 68.868 -0.007 0.000 0.948 299 T HN 0.357 nan 8.240 nan 0.000 0.438 300 V N 4.489 124.396 119.914 -0.011 0.000 2.637 300 V HA 0.236 4.356 4.120 0.000 0.000 0.296 300 V C 0.464 176.550 176.094 -0.013 0.000 1.046 300 V CA -0.229 62.062 62.300 -0.015 0.000 1.066 300 V CB 0.430 32.240 31.823 -0.022 0.000 0.968 300 V HN 0.792 nan 8.190 nan 0.000 0.483 301 I N 5.003 125.566 120.570 -0.012 0.000 2.316 301 I HA 0.206 4.376 4.170 0.000 0.000 0.286 301 I C 0.462 176.574 176.117 -0.009 0.000 1.107 301 I CA 0.073 61.367 61.300 -0.011 0.000 1.219 301 I CB 0.596 38.590 38.000 -0.010 0.000 1.455 301 I HN 0.717 nan 8.210 nan 0.000 0.498 302 S N 2.676 118.370 115.700 -0.010 0.000 2.508 302 S HA 0.340 4.810 4.470 0.000 0.000 0.284 302 S C 0.762 175.358 174.600 -0.006 0.000 1.192 302 S CA -0.768 57.426 58.200 -0.009 0.000 1.070 302 S CB 1.972 65.165 63.200 -0.011 0.000 1.004 302 S HN 0.538 nan 8.310 nan 0.000 0.493 303 E N 2.082 122.280 120.200 -0.003 0.000 2.110 303 E HA -0.179 4.171 4.350 0.000 0.000 0.193 303 E C 1.614 178.213 176.600 -0.002 0.000 0.988 303 E CA 1.384 57.783 56.400 -0.002 0.000 0.804 303 E CB -0.135 29.566 29.700 0.001 0.000 0.745 303 E HN 0.831 nan 8.360 nan 0.000 0.458 304 E N 0.910 121.108 120.200 -0.003 0.000 2.055 304 E HA -0.244 4.106 4.350 0.000 0.000 0.209 304 E C 2.034 178.631 176.600 -0.004 0.000 1.036 304 E CA 1.415 57.813 56.400 -0.004 0.000 0.849 304 E CB -0.333 29.364 29.700 -0.006 0.000 0.767 304 E HN 0.307 nan 8.360 nan 0.000 0.461 305 I N 0.020 120.586 120.570 -0.006 0.000 3.010 305 I HA -0.121 4.049 4.170 0.000 0.000 0.271 305 I C 1.345 177.459 176.117 -0.005 0.000 1.293 305 I CA 0.820 62.117 61.300 -0.006 0.000 1.452 305 I CB -0.544 37.451 38.000 -0.008 0.000 1.082 305 I HN 0.389 nan 8.210 nan 0.000 0.484 306 G N 1.098 109.895 108.800 -0.005 0.000 2.132 306 G HA2 -0.251 3.709 3.960 0.000 0.000 0.228 306 G HA3 -0.251 3.709 3.960 0.000 0.000 0.228 306 G C 0.171 175.068 174.900 -0.005 0.000 1.000 306 G CA -0.349 44.749 45.100 -0.004 0.000 0.693 306 G HN 0.257 nan 8.290 nan 0.000 0.515 307 M N 0.148 119.744 119.600 -0.006 0.000 2.288 307 M HA 0.526 5.006 4.480 0.000 0.000 0.334 307 M C 0.358 176.655 176.300 -0.006 0.000 1.150 307 M CA 0.096 55.392 55.300 -0.007 0.000 1.118 307 M CB 1.029 33.624 32.600 -0.008 0.000 1.501 307 M HN 0.224 nan 8.290 nan 0.000 0.462 308 E N 1.466 121.662 120.200 -0.007 0.000 2.238 308 E HA 0.292 4.642 4.350 0.000 0.000 0.267 308 E C 0.157 176.752 176.600 -0.008 0.000 0.887 308 E CA -0.497 55.900 56.400 -0.006 0.000 0.769 308 E CB 2.232 31.929 29.700 -0.005 0.000 1.187 308 E HN 0.654 nan 8.360 nan 0.000 0.416 309 L N 1.757 122.976 121.223 -0.006 0.000 2.201 309 L HA -0.172 4.168 4.340 0.000 0.000 0.212 309 L C 1.492 178.355 176.870 -0.012 0.000 1.105 309 L CA 1.178 56.013 54.840 -0.008 0.000 0.775 309 L CB -0.132 41.925 42.059 -0.003 0.000 0.913 309 L HN 0.570 nan 8.230 nan 0.000 0.440 310 E N 0.078 120.272 120.200 -0.010 0.000 2.204 310 E HA -0.134 4.216 4.350 0.000 0.000 0.194 310 E C 1.330 177.921 176.600 -0.016 0.000 0.989 310 E CA 0.777 57.170 56.400 -0.011 0.000 0.824 310 E CB 0.082 29.778 29.700 -0.008 0.000 0.756 310 E HN 0.284 nan 8.360 nan 0.000 0.477 311 K N 0.312 120.703 120.400 -0.016 0.000 2.446 311 K HA 0.328 4.648 4.320 0.000 0.000 0.203 311 K C -0.141 176.445 176.600 -0.024 0.000 1.027 311 K CA -0.071 56.205 56.287 -0.018 0.000 1.166 311 K CB 0.959 33.450 32.500 -0.014 0.000 0.869 311 K HN -0.016 nan 8.250 nan 0.000 0.504 312 A N 2.021 124.824 122.820 -0.028 0.000 2.320 312 A HA 0.294 4.614 4.320 0.000 0.000 0.287 312 A C 0.442 177.994 177.584 -0.054 0.000 1.181 312 A CA -0.311 51.703 52.037 -0.037 0.000 0.831 312 A CB 0.231 19.210 19.000 -0.036 0.000 1.102 312 A HN 0.248 nan 8.150 nan 0.000 0.513 313 T N 0.418 114.935 114.554 -0.062 0.000 2.940 313 T HA 0.489 4.839 4.350 0.000 0.000 0.288 313 T C 1.117 175.740 174.700 -0.128 0.000 1.033 313 T CA -0.779 61.272 62.100 -0.082 0.000 1.033 313 T CB 0.853 69.683 68.868 -0.062 0.000 1.079 313 T HN 0.391 nan 8.240 nan 0.000 0.496 314 L N 0.277 121.390 121.223 -0.182 0.000 2.211 314 L HA -0.169 4.171 4.340 0.000 0.000 0.216 314 L C 2.820 179.550 176.870 -0.233 0.000 1.092 314 L CA 1.818 56.465 54.840 -0.322 0.000 0.767 314 L CB -0.369 41.482 42.059 -0.346 0.000 0.894 314 L HN 0.902 nan 8.230 nan 0.000 0.437 315 E N -0.324 119.807 120.200 -0.115 0.000 2.216 315 E HA -0.193 4.157 4.350 0.000 0.000 0.192 315 E C 1.403 177.983 176.600 -0.033 0.000 0.988 315 E CA 0.752 57.122 56.400 -0.051 0.000 0.834 315 E CB 0.201 29.884 29.700 -0.028 0.000 0.772 315 E HN 0.474 nan 8.360 nan 0.000 0.479 316 D N 0.282 120.652 120.400 -0.049 0.000 2.269 316 D HA -0.073 4.567 4.640 0.000 0.000 0.208 316 D C 0.203 176.492 176.300 -0.018 0.000 0.963 316 D CA 0.370 54.352 54.000 -0.029 0.000 0.864 316 D CB 0.111 40.890 40.800 -0.034 0.000 0.936 316 D HN 0.137 nan 8.370 nan 0.000 0.505 317 L N 0.868 122.067 121.223 -0.040 0.000 2.456 317 L HA 0.237 4.577 4.340 0.000 0.000 0.272 317 L C 1.455 178.387 176.870 0.104 0.000 1.189 317 L CA 0.153 54.999 54.840 0.010 0.000 0.846 317 L CB 0.631 42.639 42.059 -0.085 0.000 1.111 317 L HN -0.163 nan 8.230 nan 0.000 0.475 318 G N 1.582 110.455 108.800 0.122 0.000 2.557 318 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 318 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 318 G C -0.984 174.019 174.900 0.171 0.000 1.237 318 G CA -0.229 44.941 45.100 0.117 0.000 0.978 318 G HN 0.573 nan 8.290 nan 0.000 0.498 319 Q N -1.809 118.050 119.800 0.098 0.000 2.386 319 Q HA 0.571 4.911 4.340 0.000 0.000 0.274 319 Q C -1.293 174.708 176.000 0.001 0.000 1.011 319 Q CA -0.688 55.140 55.803 0.041 0.000 0.867 319 Q CB 2.149 30.909 28.738 0.037 0.000 1.409 319 Q HN 1.050 nan 8.270 nan 0.000 0.395 320 A N 2.174 124.972 122.820 -0.037 0.000 2.606 320 A HA 0.425 4.745 4.320 0.000 0.000 0.293 320 A C -0.574 176.977 177.584 -0.055 0.000 1.082 320 A CA -0.617 51.402 52.037 -0.029 0.000 0.685 320 A CB 1.590 20.587 19.000 -0.006 0.000 1.284 320 A HN 0.808 nan 8.150 nan 0.000 0.408 321 K N -0.475 119.900 120.400 -0.042 0.000 2.148 321 K HA -0.032 4.288 4.320 0.000 0.000 0.204 321 K C 0.740 177.312 176.600 -0.046 0.000 1.050 321 K CA 1.426 57.684 56.287 -0.048 0.000 0.942 321 K CB 0.110 32.590 32.500 -0.034 0.000 0.724 321 K HN 0.559 nan 8.250 nan 0.000 0.446 322 R N -0.275 120.204 120.500 -0.036 0.000 2.634 322 R HA 0.192 4.532 4.340 0.000 0.000 0.263 322 R C -1.996 174.289 176.300 -0.026 0.000 1.060 322 R CA -0.597 55.484 56.100 -0.032 0.000 0.898 322 R CB 1.839 32.123 30.300 -0.027 0.000 1.253 322 R HN -0.056 nan 8.270 nan 0.000 0.461 323 V N 0.420 120.318 119.914 -0.026 0.000 2.789 323 V HA 0.848 4.968 4.120 0.000 0.000 0.311 323 V C -1.330 174.746 176.094 -0.031 0.000 1.073 323 V CA -0.660 61.623 62.300 -0.029 0.000 0.921 323 V CB 2.110 33.920 31.823 -0.022 0.000 1.009 323 V HN 0.440 nan 8.190 nan 0.000 0.426 324 V N 5.460 125.347 119.914 -0.046 0.000 2.588 324 V HA 0.614 4.734 4.120 0.000 0.000 0.304 324 V C -0.392 175.670 176.094 -0.053 0.000 1.042 324 V CA -0.360 61.920 62.300 -0.034 0.000 0.877 324 V CB 1.776 33.581 31.823 -0.030 0.000 0.996 324 V HN 0.871 nan 8.190 nan 0.000 0.425 325 I N 4.211 124.777 120.570 -0.007 0.000 2.447 325 I HA 0.474 4.644 4.170 0.000 0.000 0.287 325 I C -0.013 176.143 176.117 0.064 0.000 1.023 325 I CA -0.484 60.814 61.300 -0.003 0.000 1.083 325 I CB 1.889 39.917 38.000 0.046 0.000 1.245 325 I HN 0.534 nan 8.210 nan 0.000 0.434 326 N N 4.185 122.856 118.700 -0.048 0.000 2.460 326 N HA 0.227 4.967 4.740 0.000 0.000 0.296 326 N C 0.945 176.217 175.510 -0.397 0.000 1.319 326 N CA -0.336 52.672 53.050 -0.071 0.000 0.945 326 N CB 0.572 39.004 38.487 -0.092 0.000 1.096 326 N HN 0.525 nan 8.380 nan 0.000 0.538 327 K N -0.036 120.113 120.400 -0.418 0.000 2.305 327 K HA -0.044 4.276 4.320 0.000 0.000 0.199 327 K C -0.520 175.774 176.600 -0.510 0.000 1.047 327 K CA 1.209 57.048 56.287 -0.747 0.000 0.976 327 K CB 0.137 32.497 32.500 -0.233 0.000 0.765 327 K HN 0.564 nan 8.250 nan 0.000 0.474 328 D N -1.489 118.737 120.400 -0.289 0.000 2.672 328 D HA 0.087 4.727 4.640 0.000 0.000 0.287 328 D C -0.789 175.430 176.300 -0.135 0.000 1.559 328 D CA -0.412 53.483 54.000 -0.174 0.000 0.796 328 D CB 0.927 41.669 40.800 -0.097 0.000 1.181 328 D HN -0.187 nan 8.370 nan 0.000 0.458 329 T N -0.011 114.438 114.554 -0.175 0.000 2.991 329 T HA 0.527 4.877 4.350 0.000 0.000 0.303 329 T C -1.190 173.345 174.700 -0.276 0.000 1.015 329 T CA -0.352 61.631 62.100 -0.195 0.000 1.007 329 T CB 1.950 70.735 68.868 -0.139 0.000 1.034 329 T HN -0.103 nan 8.240 nan 0.000 0.446 330 T N 2.614 116.866 114.554 -0.503 0.000 2.792 330 T HA 0.617 4.967 4.350 0.000 0.000 0.280 330 T C -0.321 173.988 174.700 -0.653 0.000 0.990 330 T CA -0.490 61.236 62.100 -0.624 0.000 0.960 330 T CB 1.384 69.675 68.868 -0.962 0.000 0.939 330 T HN 0.589 nan 8.240 nan 0.000 0.439 331 T N 3.999 118.355 114.554 -0.331 0.000 2.847 331 T HA 0.599 4.949 4.350 0.000 0.000 0.291 331 T C -0.485 174.153 174.700 -0.103 0.000 0.998 331 T CA -0.711 61.268 62.100 -0.202 0.000 0.967 331 T CB 0.053 68.842 68.868 -0.133 0.000 0.954 331 T HN 0.477 nan 8.240 nan 0.000 0.441 332 I N 6.252 126.799 120.570 -0.038 0.000 2.325 332 I HA 0.399 4.569 4.170 0.000 0.000 0.291 332 I C -0.097 176.023 176.117 0.004 0.000 1.019 332 I CA -0.695 60.611 61.300 0.010 0.000 1.302 332 I CB 1.060 39.104 38.000 0.075 0.000 1.401 332 I HN 0.566 nan 8.210 nan 0.000 0.485 333 I N 5.900 126.466 120.570 -0.008 0.000 2.330 333 I HA 0.236 4.407 4.170 0.000 0.000 0.289 333 I C -0.458 175.653 176.117 -0.009 0.000 1.001 333 I CA -0.425 60.869 61.300 -0.010 0.000 1.193 333 I CB 1.122 39.112 38.000 -0.018 0.000 1.345 333 I HN 0.603 nan 8.210 nan 0.000 0.461 334 D N 4.839 125.236 120.400 -0.004 0.000 3.729 334 D HA -0.104 4.536 4.640 0.000 0.000 0.242 334 D C 0.137 176.435 176.300 -0.003 0.000 1.091 334 D CA 0.918 54.915 54.000 -0.005 0.000 1.096 334 D CB -0.175 40.618 40.800 -0.011 0.000 0.901 334 D HN 0.826 nan 8.370 nan 0.000 0.416 335 G N 0.764 109.567 108.800 0.005 0.000 2.507 335 G HA2 0.419 4.379 3.960 0.000 0.000 0.271 335 G HA3 0.419 4.379 3.960 0.000 0.000 0.271 335 G C 1.293 176.197 174.900 0.007 0.000 1.189 335 G CA -0.360 44.746 45.100 0.010 0.000 0.859 335 G HN 0.393 nan 8.290 nan 0.000 0.542 336 V N 1.660 121.580 119.914 0.011 0.000 2.951 336 V HA 0.083 4.203 4.120 0.000 0.000 0.255 336 V C 2.144 178.246 176.094 0.014 0.000 1.088 336 V CA 0.843 63.150 62.300 0.011 0.000 1.109 336 V CB -0.864 30.969 31.823 0.017 0.000 0.724 336 V HN 0.859 nan 8.190 nan 0.000 0.471 337 G N 1.420 110.230 108.800 0.016 0.000 2.257 337 G HA2 -0.015 3.945 3.960 0.000 0.000 0.235 337 G HA3 -0.015 3.945 3.960 0.000 0.000 0.235 337 G C 0.008 174.914 174.900 0.009 0.000 1.225 337 G CA -0.125 44.983 45.100 0.013 0.000 0.878 337 G HN 0.299 nan 8.290 nan 0.000 0.505 338 E N 1.888 122.092 120.200 0.008 0.000 2.384 338 E HA 0.002 4.352 4.350 0.000 0.000 0.266 338 E C 1.514 178.116 176.600 0.003 0.000 1.012 338 E CA -0.071 56.332 56.400 0.005 0.000 0.901 338 E CB 0.886 30.589 29.700 0.005 0.000 0.967 338 E HN 0.707 nan 8.360 nan 0.000 0.435 339 E N 1.956 122.157 120.200 0.002 0.000 2.130 339 E HA -0.272 4.078 4.350 0.000 0.000 0.196 339 E C 1.709 178.309 176.600 0.000 0.000 0.998 339 E CA 1.392 57.793 56.400 0.001 0.000 0.806 339 E CB -0.034 29.666 29.700 0.000 0.000 0.738 339 E HN 0.582 nan 8.360 nan 0.000 0.459 340 A N 1.828 124.649 122.820 0.000 0.000 1.873 340 A HA -0.226 4.094 4.320 0.000 0.000 0.218 340 A C 2.440 180.024 177.584 -0.001 0.000 1.193 340 A CA 2.202 54.239 52.037 -0.000 0.000 0.629 340 A CB -0.831 18.169 19.000 0.000 0.000 0.826 340 A HN 0.324 nan 8.150 nan 0.000 0.447 341 A N -0.211 122.609 122.820 -0.000 0.000 1.835 341 A HA -0.074 4.246 4.320 0.000 0.000 0.215 341 A C 2.145 179.728 177.584 -0.002 0.000 1.199 341 A CA 1.539 53.575 52.037 -0.001 0.000 0.615 341 A CB -0.779 18.222 19.000 0.001 0.000 0.838 341 A HN 0.492 nan 8.150 nan 0.000 0.444 342 I N -0.600 119.969 120.570 -0.001 0.000 2.194 342 I HA -0.319 3.851 4.170 0.000 0.000 0.246 342 I C 2.765 178.880 176.117 -0.003 0.000 1.093 342 I CA 1.944 63.244 61.300 -0.001 0.000 1.355 342 I CB -0.260 37.740 38.000 0.001 0.000 1.046 342 I HN 0.399 nan 8.210 nan 0.000 0.413 343 Q N 1.040 120.838 119.800 -0.003 0.000 2.230 343 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 343 Q C 2.020 178.017 176.000 -0.006 0.000 0.963 343 Q CA 1.757 57.558 55.803 -0.004 0.000 0.866 343 Q CB -0.492 28.244 28.738 -0.003 0.000 0.931 343 Q HN 0.467 nan 8.270 nan 0.000 0.452 344 G N -0.285 108.512 108.800 -0.006 0.000 2.430 344 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 344 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 344 G C 1.566 176.460 174.900 -0.009 0.000 1.146 344 G CA 0.580 45.676 45.100 -0.007 0.000 0.793 344 G HN 0.278 nan 8.290 nan 0.000 0.537 345 R N 0.630 121.125 120.500 -0.009 0.000 2.062 345 R HA -0.004 4.336 4.340 0.000 0.000 0.231 345 R C 2.555 178.847 176.300 -0.014 0.000 1.136 345 R CA 1.578 57.671 56.100 -0.012 0.000 0.948 345 R CB -1.052 29.241 30.300 -0.012 0.000 0.845 345 R HN 0.160 nan 8.270 nan 0.000 0.430 346 V N 1.221 121.128 119.914 -0.012 0.000 2.392 346 V HA -0.258 3.862 4.120 0.000 0.000 0.249 346 V C 2.399 178.485 176.094 -0.013 0.000 1.059 346 V CA 1.975 64.268 62.300 -0.012 0.000 1.051 346 V CB -1.115 30.702 31.823 -0.010 0.000 0.658 346 V HN 0.552 nan 8.190 nan 0.000 0.455 347 A N -0.679 122.135 122.820 -0.011 0.000 1.865 347 A HA -0.312 4.008 4.320 0.000 0.000 0.217 347 A C 2.173 179.749 177.584 -0.012 0.000 1.191 347 A CA 2.182 54.213 52.037 -0.011 0.000 0.623 347 A CB -0.520 18.474 19.000 -0.009 0.000 0.826 347 A HN 0.636 nan 8.150 nan 0.000 0.444 348 Q N -0.422 119.370 119.800 -0.014 0.000 1.948 348 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 348 Q C 2.141 178.130 176.000 -0.019 0.000 0.992 348 Q CA 1.870 57.664 55.803 -0.015 0.000 0.849 348 Q CB -0.480 28.248 28.738 -0.017 0.000 0.918 348 Q HN 0.730 nan 8.270 nan 0.000 0.421 349 I N 0.409 120.966 120.570 -0.022 0.000 2.145 349 I HA -0.361 3.809 4.170 0.000 0.000 0.244 349 I C 2.657 178.759 176.117 -0.024 0.000 1.075 349 I CA 1.514 62.798 61.300 -0.026 0.000 1.332 349 I CB -0.407 37.575 38.000 -0.029 0.000 1.033 349 I HN 0.198 nan 8.210 nan 0.000 0.410 350 R N 0.585 121.073 120.500 -0.020 0.000 2.117 350 R HA -0.243 4.097 4.340 0.000 0.000 0.243 350 R C 2.394 178.684 176.300 -0.016 0.000 1.143 350 R CA 1.715 57.804 56.100 -0.018 0.000 0.968 350 R CB -0.217 30.074 30.300 -0.014 0.000 0.863 350 R HN 0.450 nan 8.270 nan 0.000 0.444 351 Q N -0.140 119.651 119.800 -0.015 0.000 2.187 351 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 351 Q C 1.793 177.785 176.000 -0.015 0.000 0.957 351 Q CA 1.107 56.902 55.803 -0.013 0.000 0.857 351 Q CB 0.213 28.944 28.738 -0.012 0.000 0.929 351 Q HN 0.514 nan 8.270 nan 0.000 0.453 352 Q N 0.200 119.989 119.800 -0.018 0.000 2.226 352 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 352 Q C 1.988 177.975 176.000 -0.021 0.000 0.975 352 Q CA 1.093 56.884 55.803 -0.020 0.000 0.866 352 Q CB -0.038 28.684 28.738 -0.026 0.000 0.915 352 Q HN 0.470 nan 8.270 nan 0.000 0.440 353 I N 0.853 121.410 120.570 -0.023 0.000 2.567 353 I HA -0.234 3.936 4.170 0.000 0.000 0.257 353 I C 1.865 177.972 176.117 -0.016 0.000 1.184 353 I CA 0.638 61.924 61.300 -0.024 0.000 1.451 353 I CB -0.168 37.818 38.000 -0.025 0.000 1.089 353 I HN 0.187 nan 8.210 nan 0.000 0.441 354 E N 1.193 121.385 120.200 -0.013 0.000 2.014 354 E HA -0.152 4.198 4.350 0.000 0.000 0.190 354 E C 1.836 178.431 176.600 -0.007 0.000 0.980 354 E CA 1.030 57.425 56.400 -0.009 0.000 0.807 354 E CB -0.509 29.186 29.700 -0.008 0.000 0.770 354 E HN 0.508 nan 8.360 nan 0.000 0.451 355 E N 1.420 121.615 120.200 -0.008 0.000 2.455 355 E HA -0.015 4.335 4.350 0.000 0.000 0.202 355 E C 0.362 176.959 176.600 -0.005 0.000 1.045 355 E CA 0.301 56.697 56.400 -0.006 0.000 0.872 355 E CB -0.183 29.512 29.700 -0.007 0.000 0.792 355 E HN 0.115 nan 8.360 nan 0.000 0.542 356 A N 1.742 124.558 122.820 -0.008 0.000 2.545 356 A HA 0.015 4.335 4.320 0.000 0.000 0.253 356 A C 1.103 178.689 177.584 0.003 0.000 1.074 356 A CA 0.538 52.572 52.037 -0.006 0.000 0.760 356 A CB -0.126 18.867 19.000 -0.012 0.000 1.005 356 A HN 0.228 nan 8.150 nan 0.000 0.506 357 T N -0.431 114.128 114.554 0.009 0.000 3.214 357 T HA 0.478 4.828 4.350 0.000 0.000 0.264 357 T C 0.196 174.911 174.700 0.026 0.000 1.012 357 T CA 0.270 62.379 62.100 0.015 0.000 0.901 357 T CB -0.371 68.505 68.868 0.013 0.000 1.070 357 T HN 0.978 nan 8.240 nan 0.000 0.561 358 S N -0.611 115.109 115.700 0.033 0.000 2.535 358 S HA 0.338 4.808 4.470 0.000 0.000 0.272 358 S C -0.272 174.363 174.600 0.057 0.000 1.149 358 S CA -0.593 57.641 58.200 0.056 0.000 0.888 358 S CB 1.563 64.817 63.200 0.090 0.000 1.110 358 S HN 0.073 nan 8.310 nan 0.000 0.463 359 D N 1.763 122.205 120.400 0.070 0.000 2.117 359 D HA -0.077 4.563 4.640 0.000 0.000 0.198 359 D C 1.375 177.722 176.300 0.078 0.000 0.982 359 D CA 1.454 55.490 54.000 0.061 0.000 0.828 359 D CB -0.220 40.618 40.800 0.063 0.000 0.967 359 D HN 0.686 nan 8.370 nan 0.000 0.464 360 Y N 2.202 122.504 120.300 0.003 0.000 2.097 360 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 360 Y C 1.631 177.529 175.900 -0.002 0.000 1.152 360 Y CA 1.967 60.070 58.100 0.004 0.000 1.136 360 Y CB -0.406 38.059 38.460 0.008 0.000 0.975 360 Y HN -0.148 nan 8.280 nan 0.000 0.498 361 D N -0.467 119.912 120.400 -0.035 0.000 2.182 361 D HA -0.165 4.475 4.640 0.000 0.000 0.201 361 D C 2.242 178.464 176.300 -0.131 0.000 0.986 361 D CA 1.458 55.387 54.000 -0.118 0.000 0.847 361 D CB -0.258 40.546 40.800 0.007 0.000 0.942 361 D HN 0.319 nan 8.370 nan 0.000 0.467 362 R N 0.598 121.052 120.500 -0.077 0.000 2.073 362 R HA -0.077 4.263 4.340 0.000 0.000 0.229 362 R C 1.783 178.030 176.300 -0.088 0.000 1.120 362 R CA 1.058 57.121 56.100 -0.062 0.000 0.967 362 R CB 0.114 30.397 30.300 -0.028 0.000 0.862 362 R HN 0.235 nan 8.270 nan 0.000 0.436 363 E N 0.171 120.304 120.200 -0.111 0.000 2.072 363 E HA -0.169 4.181 4.350 0.000 0.000 0.191 363 E C 1.944 178.450 176.600 -0.157 0.000 0.985 363 E CA 0.801 57.134 56.400 -0.112 0.000 0.801 363 E CB 0.071 29.713 29.700 -0.097 0.000 0.750 363 E HN 0.130 nan 8.360 nan 0.000 0.452 364 K N 0.935 121.172 120.400 -0.272 0.000 2.057 364 K HA -0.110 4.210 4.320 0.000 0.000 0.207 364 K C 2.256 178.762 176.600 -0.157 0.000 1.049 364 K CA 0.861 56.988 56.287 -0.266 0.000 0.931 364 K CB -0.464 31.787 32.500 -0.416 0.000 0.714 364 K HN 0.194 nan 8.250 nan 0.000 0.440 365 L N 0.865 122.007 121.223 -0.135 0.000 2.017 365 L HA -0.221 4.119 4.340 0.000 0.000 0.208 365 L C 2.612 179.442 176.870 -0.067 0.000 1.073 365 L CA 1.310 56.096 54.840 -0.088 0.000 0.745 365 L CB -0.385 41.631 42.059 -0.072 0.000 0.894 365 L HN 0.248 nan 8.230 nan 0.000 0.432 366 Q N -0.396 119.366 119.800 -0.064 0.000 2.181 366 Q HA -0.239 4.101 4.340 0.000 0.000 0.205 366 Q C 2.111 178.087 176.000 -0.040 0.000 0.980 366 Q CA 1.428 57.204 55.803 -0.045 0.000 0.862 366 Q CB -0.011 28.703 28.738 -0.041 0.000 0.905 366 Q HN 0.479 nan 8.270 nan 0.000 0.429 367 E N 0.197 120.367 120.200 -0.052 0.000 2.031 367 E HA -0.194 4.156 4.350 0.000 0.000 0.193 367 E C 2.071 178.654 176.600 -0.028 0.000 0.994 367 E CA 0.867 57.245 56.400 -0.038 0.000 0.800 367 E CB 0.058 29.729 29.700 -0.047 0.000 0.752 367 E HN 0.271 nan 8.360 nan 0.000 0.447 368 R N 0.294 120.771 120.500 -0.039 0.000 2.073 368 R HA -0.150 4.190 4.340 0.000 0.000 0.234 368 R C 2.705 178.991 176.300 -0.022 0.000 1.134 368 R CA 1.729 57.810 56.100 -0.031 0.000 0.952 368 R CB -0.820 29.453 30.300 -0.045 0.000 0.850 368 R HN 0.226 nan 8.270 nan 0.000 0.433 369 V N -1.063 118.836 119.914 -0.025 0.000 2.332 369 V HA -0.177 3.943 4.120 0.000 0.000 0.248 369 V C 2.399 178.486 176.094 -0.012 0.000 1.055 369 V CA 1.827 64.116 62.300 -0.018 0.000 1.038 369 V CB -1.196 30.615 31.823 -0.020 0.000 0.651 369 V HN 0.281 nan 8.190 nan 0.000 0.450 370 A N 0.670 123.482 122.820 -0.013 0.000 1.892 370 A HA -0.257 4.063 4.320 0.000 0.000 0.218 370 A C 2.350 179.933 177.584 -0.001 0.000 1.188 370 A CA 2.555 54.587 52.037 -0.007 0.000 0.631 370 A CB -0.665 18.330 19.000 -0.009 0.000 0.822 370 A HN 0.648 nan 8.150 nan 0.000 0.447 371 K N -1.227 119.175 120.400 0.003 0.000 2.002 371 K HA -0.087 4.233 4.320 0.000 0.000 0.209 371 K C 1.942 178.550 176.600 0.014 0.000 1.048 371 K CA 1.320 57.616 56.287 0.015 0.000 0.930 371 K CB -0.376 32.141 32.500 0.028 0.000 0.714 371 K HN 0.312 nan 8.250 nan 0.000 0.438 372 L N 0.935 122.162 121.223 0.007 0.000 1.994 372 L HA -0.168 4.172 4.340 0.000 0.000 0.208 372 L C 2.288 179.160 176.870 0.003 0.000 1.071 372 L CA 1.960 56.803 54.840 0.005 0.000 0.745 372 L CB -0.882 41.176 42.059 -0.003 0.000 0.892 372 L HN 0.175 nan 8.230 nan 0.000 0.431 373 A N -1.222 121.598 122.820 -0.001 0.000 1.929 373 A HA 0.001 4.321 4.320 0.000 0.000 0.216 373 A C 2.336 179.919 177.584 -0.001 0.000 1.176 373 A CA 1.302 53.337 52.037 -0.002 0.000 0.628 373 A CB -1.288 17.709 19.000 -0.005 0.000 0.816 373 A HN 0.477 nan 8.150 nan 0.000 0.444 374 G N -0.809 107.991 108.800 -0.000 0.000 2.418 374 G HA2 0.294 4.254 3.960 0.000 0.000 0.217 374 G HA3 0.294 4.254 3.960 0.000 0.000 0.217 374 G C 1.273 176.172 174.900 -0.001 0.000 1.158 374 G CA 1.024 46.123 45.100 -0.001 0.000 0.771 374 G HN 1.736 nan 8.290 nan 0.000 0.545 375 G N -1.861 106.940 108.800 0.003 0.000 2.584 375 G HA2 0.036 3.996 3.960 0.000 0.000 0.229 375 G HA3 0.036 3.996 3.960 0.000 0.000 0.229 375 G C -0.682 174.218 174.900 -0.000 0.000 1.320 375 G CA -0.193 44.909 45.100 0.002 0.000 0.891 375 G HN 1.152 nan 8.290 nan 0.000 0.573 376 V N 0.347 120.259 119.914 -0.003 0.000 2.668 376 V HA 0.706 4.826 4.120 0.000 0.000 0.304 376 V C 0.707 176.795 176.094 -0.010 0.000 1.071 376 V CA -0.054 62.241 62.300 -0.009 0.000 0.894 376 V CB 1.293 33.110 31.823 -0.010 0.000 1.008 376 V HN 2.207 nan 8.190 nan 0.000 0.425 377 A N 4.296 127.108 122.820 -0.013 0.000 2.425 377 A HA 0.713 5.033 4.320 0.000 0.000 0.249 377 A C -0.423 177.153 177.584 -0.014 0.000 1.084 377 A CA -0.173 51.856 52.037 -0.013 0.000 0.781 377 A CB 0.684 19.676 19.000 -0.014 0.000 1.019 377 A HN 0.850 nan 8.150 nan 0.000 0.490 378 V N 4.242 124.149 119.914 -0.012 0.000 2.443 378 V HA 0.298 4.418 4.120 0.000 0.000 0.293 378 V C -0.384 175.704 176.094 -0.010 0.000 1.021 378 V CA -0.112 62.181 62.300 -0.012 0.000 0.848 378 V CB 1.297 33.113 31.823 -0.011 0.000 0.998 378 V HN 0.738 nan 8.190 nan 0.000 0.424 379 I N 5.004 125.568 120.570 -0.010 0.000 2.321 379 I HA 0.424 4.594 4.170 0.000 0.000 0.291 379 I C 0.123 176.236 176.117 -0.007 0.000 0.998 379 I CA -0.458 60.837 61.300 -0.008 0.000 1.227 379 I CB 1.218 39.214 38.000 -0.007 0.000 1.368 379 I HN 0.460 nan 8.210 nan 0.000 0.466 380 K N 6.061 126.457 120.400 -0.006 0.000 2.293 380 K HA 0.437 4.757 4.320 0.000 0.000 0.267 380 K C -0.897 175.700 176.600 -0.005 0.000 1.010 380 K CA -0.660 55.624 56.287 -0.006 0.000 0.875 380 K CB 2.122 34.618 32.500 -0.006 0.000 1.106 380 K HN 0.329 nan 8.250 nan 0.000 0.450 381 V N 2.966 122.878 119.914 -0.004 0.000 2.405 381 V HA 0.185 4.305 4.120 0.000 0.000 0.264 381 V C 0.878 176.971 176.094 -0.003 0.000 1.048 381 V CA -0.610 61.689 62.300 -0.003 0.000 0.966 381 V CB 0.691 32.513 31.823 -0.002 0.000 1.015 381 V HN 0.877 nan 8.190 nan 0.000 0.477 382 G N 2.931 111.730 108.800 -0.003 0.000 2.477 382 G HA2 0.616 4.576 3.960 0.000 0.000 0.304 382 G HA3 0.616 4.576 3.960 0.000 0.000 0.304 382 G C 0.386 175.285 174.900 -0.003 0.000 1.175 382 G CA 0.194 45.292 45.100 -0.003 0.000 0.907 382 G HN 1.070 nan 8.290 nan 0.000 0.509 383 A N -0.903 121.915 122.820 -0.003 0.000 2.249 383 A HA 0.690 5.010 4.320 0.000 0.000 0.157 383 A C 0.888 178.470 177.584 -0.002 0.000 1.879 383 A CA 1.163 53.199 52.037 -0.002 0.000 1.424 383 A CB -0.532 18.466 19.000 -0.002 0.000 1.616 383 A HN 2.696 nan 8.150 nan 0.000 0.377 384 A N 0.090 122.908 122.820 -0.003 0.000 1.856 384 A HA 0.512 4.832 4.320 0.000 0.000 0.234 384 A C 0.860 178.442 177.584 -0.002 0.000 1.328 384 A CA 1.166 53.202 52.037 -0.003 0.000 0.673 384 A CB -2.458 16.541 19.000 -0.002 0.000 1.190 384 A HN 3.215 nan 8.150 nan 0.000 0.248 385 T N -1.334 113.219 114.554 -0.002 0.000 0.613 385 T HA -0.023 4.327 4.350 0.000 0.000 0.768 385 T C 0.238 174.937 174.700 -0.002 0.000 0.991 385 T CA 1.220 63.319 62.100 -0.002 0.000 4.045 385 T CB -1.204 67.662 68.868 -0.002 0.000 2.287 385 T HN 1.919 nan 8.240 nan 0.000 0.397 386 E N 1.415 121.613 120.200 -0.002 0.000 2.097 386 E HA -0.166 4.184 4.350 0.000 0.000 0.196 386 E C 2.046 178.645 176.600 -0.002 0.000 1.000 386 E CA 2.311 58.709 56.400 -0.002 0.000 0.804 386 E CB -0.126 29.572 29.700 -0.003 0.000 0.740 386 E HN 0.666 nan 8.360 nan 0.000 0.454 387 V N 1.292 121.205 119.914 -0.002 0.000 2.233 387 V HA -0.293 3.827 4.120 0.000 0.000 0.247 387 V C 2.157 178.250 176.094 -0.002 0.000 1.050 387 V CA 2.393 64.692 62.300 -0.002 0.000 1.010 387 V CB -0.719 31.103 31.823 -0.002 0.000 0.637 387 V HN 0.321 nan 8.190 nan 0.000 0.444 388 E N -0.375 119.824 120.200 -0.002 0.000 2.118 388 E HA -0.273 4.077 4.350 0.000 0.000 0.195 388 E C 2.188 178.787 176.600 -0.002 0.000 0.992 388 E CA 1.550 57.949 56.400 -0.002 0.000 0.804 388 E CB -0.280 29.419 29.700 -0.002 0.000 0.741 388 E HN 0.443 nan 8.360 nan 0.000 0.458 389 M N 1.146 120.745 119.600 -0.002 0.000 2.067 389 M HA -0.169 4.311 4.480 0.000 0.000 0.260 389 M C 1.758 178.057 176.300 -0.001 0.000 1.069 389 M CA 1.607 56.906 55.300 -0.002 0.000 1.117 389 M CB -0.188 32.410 32.600 -0.002 0.000 1.334 389 M HN -0.113 nan 8.290 nan 0.000 0.407 390 K N 0.211 120.610 120.400 -0.001 0.000 2.097 390 K HA -0.157 4.163 4.320 0.000 0.000 0.206 390 K C 1.944 178.544 176.600 0.000 0.000 1.049 390 K CA 1.075 57.362 56.287 -0.000 0.000 0.933 390 K CB -0.649 31.851 32.500 -0.000 0.000 0.717 390 K HN 0.460 nan 8.250 nan 0.000 0.442 391 E N 1.635 121.834 120.200 -0.000 0.000 2.028 391 E HA -0.187 4.163 4.350 0.000 0.000 0.191 391 E C 1.993 178.593 176.600 0.000 0.000 0.988 391 E CA 1.293 57.692 56.400 -0.000 0.000 0.799 391 E CB 0.038 29.737 29.700 -0.001 0.000 0.755 391 E HN 0.188 nan 8.360 nan 0.000 0.447 392 K N 0.908 121.308 120.400 -0.000 0.000 2.097 392 K HA -0.179 4.141 4.320 0.000 0.000 0.206 392 K C 2.346 178.948 176.600 0.002 0.000 1.049 392 K CA 1.517 57.804 56.287 0.000 0.000 0.933 392 K CB -0.130 32.370 32.500 -0.000 0.000 0.717 392 K HN -0.053 nan 8.250 nan 0.000 0.442 393 K N 0.230 120.631 120.400 0.002 0.000 2.063 393 K HA -0.176 4.144 4.320 0.000 0.000 0.208 393 K C 1.923 178.527 176.600 0.006 0.000 1.048 393 K CA 1.382 57.670 56.287 0.003 0.000 0.928 393 K CB -0.189 32.313 32.500 0.002 0.000 0.713 393 K HN 0.220 nan 8.250 nan 0.000 0.442 394 A N 1.520 124.343 122.820 0.006 0.000 1.877 394 A HA -0.142 4.178 4.320 0.000 0.000 0.216 394 A C 2.115 179.704 177.584 0.009 0.000 1.186 394 A CA 1.405 53.447 52.037 0.008 0.000 0.620 394 A CB -0.507 18.495 19.000 0.004 0.000 0.822 394 A HN 0.338 nan 8.150 nan 0.000 0.443 395 R N -0.648 119.856 120.500 0.006 0.000 2.105 395 R HA -0.107 4.233 4.340 0.000 0.000 0.239 395 R C 2.023 178.329 176.300 0.011 0.000 1.135 395 R CA 1.474 57.577 56.100 0.006 0.000 0.967 395 R CB -0.546 29.756 30.300 0.003 0.000 0.861 395 R HN 0.422 nan 8.270 nan 0.000 0.442 396 V N 0.949 120.869 119.914 0.010 0.000 2.307 396 V HA -0.223 3.897 4.120 0.000 0.000 0.245 396 V C 1.998 178.104 176.094 0.019 0.000 1.045 396 V CA 1.766 64.072 62.300 0.011 0.000 1.024 396 V CB -0.404 31.423 31.823 0.006 0.000 0.651 396 V HN 0.337 nan 8.190 nan 0.000 0.449 397 E N -0.298 119.916 120.200 0.023 0.000 2.085 397 E HA -0.249 4.101 4.350 0.000 0.000 0.194 397 E C 2.045 178.684 176.600 0.065 0.000 0.994 397 E CA 1.526 57.948 56.400 0.038 0.000 0.801 397 E CB -0.139 29.583 29.700 0.036 0.000 0.743 397 E HN 0.581 nan 8.360 nan 0.000 0.453 398 D N -0.106 120.323 120.400 0.049 0.000 2.077 398 D HA -0.114 4.526 4.640 0.000 0.000 0.196 398 D C 1.976 178.313 176.300 0.063 0.000 0.986 398 D CA 1.286 55.316 54.000 0.051 0.000 0.829 398 D CB -0.146 40.666 40.800 0.020 0.000 0.983 398 D HN 0.131 nan 8.370 nan 0.000 0.453 399 A N 0.993 123.836 122.820 0.039 0.000 1.948 399 A HA -0.197 4.123 4.320 0.000 0.000 0.220 399 A C 2.181 179.791 177.584 0.042 0.000 1.177 399 A CA 1.155 53.212 52.037 0.033 0.000 0.636 399 A CB -0.720 18.291 19.000 0.018 0.000 0.815 399 A HN 0.273 nan 8.150 nan 0.000 0.449 400 L N -1.020 120.229 121.223 0.043 0.000 1.994 400 L HA -0.181 4.159 4.340 0.000 0.000 0.208 400 L C 2.385 179.280 176.870 0.042 0.000 1.071 400 L CA 2.532 57.387 54.840 0.026 0.000 0.745 400 L CB -0.864 41.200 42.059 0.008 0.000 0.892 400 L HN 0.568 nan 8.230 nan 0.000 0.431 401 H N -0.443 118.625 119.070 -0.003 0.000 2.387 401 H HA -0.066 4.490 4.556 0.000 0.000 0.299 401 H C 2.009 177.338 175.328 0.001 0.000 1.090 401 H CA 1.496 57.543 56.048 -0.002 0.000 1.332 401 H CB 0.053 29.813 29.762 -0.002 0.000 1.386 401 H HN 0.488 nan 8.280 nan 0.000 0.516 402 A N -0.324 122.592 122.820 0.160 0.000 1.873 402 A HA -0.136 4.184 4.320 0.000 0.000 0.215 402 A C 2.682 180.305 177.584 0.065 0.000 1.186 402 A CA 2.061 54.153 52.037 0.092 0.000 0.616 402 A CB -0.954 18.076 19.000 0.051 0.000 0.823 402 A HN 0.458 nan 8.150 nan 0.000 0.442 403 T N -0.508 114.074 114.554 0.046 0.000 2.788 403 T HA -0.130 4.220 4.350 0.000 0.000 0.268 403 T C 2.148 176.859 174.700 0.020 0.000 1.044 403 T CA 1.242 63.357 62.100 0.026 0.000 1.139 403 T CB -0.258 68.619 68.868 0.015 0.000 0.867 403 T HN 0.272 nan 8.240 nan 0.000 0.454 404 R N 1.274 121.782 120.500 0.014 0.000 2.096 404 R HA -0.023 4.317 4.340 0.000 0.000 0.240 404 R C 2.636 178.945 176.300 0.015 0.000 1.139 404 R CA 1.885 57.980 56.100 -0.009 0.000 0.952 404 R CB -1.097 29.165 30.300 -0.064 0.000 0.854 404 R HN 0.452 nan 8.270 nan 0.000 0.436 405 A N 0.296 123.145 122.820 0.049 0.000 1.902 405 A HA -0.063 4.257 4.320 0.000 0.000 0.217 405 A C 2.368 179.974 177.584 0.037 0.000 1.181 405 A CA 1.886 53.956 52.037 0.056 0.000 0.623 405 A CB -0.662 18.390 19.000 0.086 0.000 0.818 405 A HN 0.417 nan 8.150 nan 0.000 0.443 406 A N -0.565 122.275 122.820 0.032 0.000 1.908 406 A HA -0.045 4.275 4.320 0.000 0.000 0.218 406 A C 2.198 179.793 177.584 0.017 0.000 1.181 406 A CA 1.826 53.876 52.037 0.023 0.000 0.627 406 A CB -0.987 18.025 19.000 0.020 0.000 0.818 406 A HN 0.415 nan 8.150 nan 0.000 0.445 407 V N -0.001 119.921 119.914 0.014 0.000 2.490 407 V HA -0.256 3.864 4.120 0.000 0.000 0.250 407 V C 2.392 178.492 176.094 0.010 0.000 1.061 407 V CA 2.279 64.585 62.300 0.009 0.000 1.064 407 V CB -0.703 31.122 31.823 0.004 0.000 0.670 407 V HN 0.638 nan 8.190 nan 0.000 0.461 408 E N -0.156 120.052 120.200 0.013 0.000 2.021 408 E HA -0.122 4.228 4.350 0.000 0.000 0.189 408 E C 1.543 178.152 176.600 0.014 0.000 0.980 408 E CA 1.199 57.607 56.400 0.013 0.000 0.803 408 E CB 0.027 29.737 29.700 0.018 0.000 0.766 408 E HN 0.640 nan 8.360 nan 0.000 0.449 409 E N -0.338 119.872 120.200 0.017 0.000 2.693 409 E HA 0.241 4.591 4.350 0.000 0.000 0.214 409 E C 0.136 176.745 176.600 0.015 0.000 0.990 409 E CA 0.037 56.446 56.400 0.015 0.000 1.047 409 E CB 1.486 31.196 29.700 0.017 0.000 1.039 409 E HN 0.267 nan 8.360 nan 0.000 0.475 410 G N 1.203 110.012 108.800 0.015 0.000 2.741 410 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 410 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 410 G C -0.196 174.713 174.900 0.016 0.000 1.364 410 G CA -0.405 44.704 45.100 0.014 0.000 0.866 410 G HN 0.499 nan 8.290 nan 0.000 0.555 411 V N -2.638 117.285 119.914 0.015 0.000 2.914 411 V HA 0.976 5.096 4.120 0.000 0.000 0.314 411 V C 0.571 176.674 176.094 0.015 0.000 1.084 411 V CA 0.078 62.386 62.300 0.015 0.000 0.963 411 V CB 1.339 33.170 31.823 0.013 0.000 1.025 411 V HN 2.420 nan 8.190 nan 0.000 0.432 412 V N -0.473 119.450 119.914 0.015 0.000 3.160 412 V HA 1.010 5.130 4.120 0.000 0.000 0.310 412 V C 0.497 176.599 176.094 0.013 0.000 1.181 412 V CA -0.729 61.581 62.300 0.016 0.000 1.047 412 V CB 1.204 33.037 31.823 0.017 0.000 1.068 412 V HN 2.056 nan 8.190 nan 0.000 0.441 413 A N 0.744 123.573 122.820 0.015 0.000 2.565 413 A HA 0.612 4.932 4.320 0.000 0.000 0.237 413 A C 0.861 178.447 177.584 0.002 0.000 1.053 413 A CA 0.783 52.825 52.037 0.008 0.000 0.755 413 A CB -0.521 18.487 19.000 0.014 0.000 0.980 413 A HN 1.976 nan 8.150 nan 0.000 0.506 414 G N 0.346 109.141 108.800 -0.008 0.000 2.641 414 G HA2 0.534 4.494 3.960 0.000 0.000 0.239 414 G HA3 0.534 4.494 3.960 0.000 0.000 0.239 414 G C 1.089 175.981 174.900 -0.015 0.000 1.402 414 G CA -0.081 45.013 45.100 -0.010 0.000 1.046 414 G HN 2.233 nan 8.290 nan 0.000 0.565 415 G N -1.710 107.081 108.800 -0.017 0.000 2.296 415 G HA2 0.206 4.166 3.960 0.000 0.000 0.282 415 G HA3 0.206 4.166 3.960 0.000 0.000 0.282 415 G C 1.516 176.418 174.900 0.004 0.000 1.014 415 G CA 1.338 46.430 45.100 -0.013 0.000 0.812 415 G HN 2.440 nan 8.290 nan 0.000 0.508 416 G N -2.563 106.240 108.800 0.005 0.000 2.189 416 G HA2 -0.141 3.819 3.960 0.000 0.000 0.267 416 G HA3 -0.141 3.819 3.960 0.000 0.000 0.267 416 G C 1.854 176.764 174.900 0.015 0.000 0.975 416 G CA 1.914 47.021 45.100 0.011 0.000 0.644 416 G HN 2.216 nan 8.290 nan 0.000 0.537 417 V N -1.451 118.471 119.914 0.013 0.000 2.591 417 V HA 0.412 4.532 4.120 0.000 0.000 0.249 417 V C 2.766 178.876 176.094 0.027 0.000 1.053 417 V CA 1.976 64.288 62.300 0.020 0.000 1.068 417 V CB -0.540 31.289 31.823 0.009 0.000 0.689 417 V HN 1.391 nan 8.190 nan 0.000 0.462 418 A N 0.765 123.599 122.820 0.022 0.000 1.883 418 A HA -0.111 4.209 4.320 0.000 0.000 0.217 418 A C 2.240 179.839 177.584 0.025 0.000 1.186 418 A CA 2.335 54.388 52.037 0.025 0.000 0.624 418 A CB -0.777 18.235 19.000 0.020 0.000 0.822 418 A HN 0.605 nan 8.150 nan 0.000 0.444 419 L N -1.080 120.156 121.223 0.021 0.000 2.083 419 L HA -0.134 4.206 4.340 0.000 0.000 0.209 419 L C 2.514 179.398 176.870 0.022 0.000 1.083 419 L CA 1.342 56.194 54.840 0.020 0.000 0.752 419 L CB -0.305 41.765 42.059 0.017 0.000 0.899 419 L HN 0.474 nan 8.230 nan 0.000 0.433 420 I N -0.568 120.017 120.570 0.026 0.000 2.353 420 I HA -0.267 3.903 4.170 0.000 0.000 0.248 420 I C 2.770 178.910 176.117 0.038 0.000 1.119 420 I CA 0.704 62.023 61.300 0.030 0.000 1.417 420 I CB 0.043 38.062 38.000 0.033 0.000 1.078 420 I HN 0.191 nan 8.210 nan 0.000 0.421 421 R N 0.544 121.070 120.500 0.044 0.000 2.070 421 R HA -0.145 4.195 4.340 0.000 0.000 0.233 421 R C 2.035 178.359 176.300 0.039 0.000 1.137 421 R CA 2.245 58.376 56.100 0.052 0.000 0.945 421 R CB -1.182 29.153 30.300 0.057 0.000 0.845 421 R HN 0.211 nan 8.270 nan 0.000 0.430 422 V N 0.993 120.926 119.914 0.031 0.000 2.392 422 V HA -0.232 3.888 4.120 0.000 0.000 0.249 422 V C 2.320 178.426 176.094 0.021 0.000 1.059 422 V CA 2.013 64.327 62.300 0.024 0.000 1.051 422 V CB -0.840 30.995 31.823 0.019 0.000 0.658 422 V HN 0.600 nan 8.190 nan 0.000 0.455 423 A N 0.287 123.120 122.820 0.021 0.000 1.898 423 A HA -0.187 4.133 4.320 0.000 0.000 0.216 423 A C 2.523 180.119 177.584 0.019 0.000 1.181 423 A CA 2.029 54.077 52.037 0.018 0.000 0.620 423 A CB -0.753 18.258 19.000 0.018 0.000 0.819 423 A HN 0.702 nan 8.150 nan 0.000 0.442 424 S N -0.172 115.543 115.700 0.025 0.000 2.442 424 S HA -0.133 4.337 4.470 0.000 0.000 0.236 424 S C 1.621 176.234 174.600 0.021 0.000 1.007 424 S CA 1.510 59.725 58.200 0.026 0.000 0.965 424 S CB -0.333 62.888 63.200 0.035 0.000 0.773 424 S HN 0.597 nan 8.310 nan 0.000 0.504 425 K N 0.434 120.847 120.400 0.021 0.000 2.418 425 K HA 0.283 4.603 4.320 0.000 0.000 0.195 425 K C 0.707 177.314 176.600 0.013 0.000 1.035 425 K CA 0.370 56.667 56.287 0.017 0.000 1.003 425 K CB -0.095 32.416 32.500 0.018 0.000 0.793 425 K HN 0.426 nan 8.250 nan 0.000 0.494 426 L N 0.061 121.292 121.223 0.012 0.000 2.872 426 L HA 0.238 4.578 4.340 0.000 0.000 0.245 426 L C 1.642 178.517 176.870 0.008 0.000 1.211 426 L CA -0.315 54.530 54.840 0.009 0.000 1.013 426 L CB 0.260 42.324 42.059 0.008 0.000 1.326 426 L HN 0.036 nan 8.230 nan 0.000 0.525 427 A N 0.187 123.012 122.820 0.009 0.000 1.940 427 A HA -0.207 4.113 4.320 0.000 0.000 0.219 427 A C 1.738 179.326 177.584 0.006 0.000 1.176 427 A CA 1.858 53.899 52.037 0.008 0.000 0.631 427 A CB -0.187 18.818 19.000 0.008 0.000 0.814 427 A HN 0.389 nan 8.150 nan 0.000 0.446 428 D N -0.977 119.427 120.400 0.005 0.000 2.349 428 D HA 0.094 4.734 4.640 0.000 0.000 0.215 428 D C 0.428 176.731 176.300 0.004 0.000 1.016 428 D CA -0.149 53.853 54.000 0.004 0.000 0.870 428 D CB -0.215 40.587 40.800 0.004 0.000 0.917 428 D HN 0.354 nan 8.370 nan 0.000 0.524 429 L N 2.166 123.392 121.223 0.004 0.000 2.559 429 L HA 0.012 4.352 4.340 0.000 0.000 0.274 429 L C 0.180 177.052 176.870 0.003 0.000 1.205 429 L CA 0.621 55.463 54.840 0.004 0.000 0.907 429 L CB 0.092 42.153 42.059 0.004 0.000 1.153 429 L HN -0.200 nan 8.230 nan 0.000 0.490 430 R N 3.372 123.873 120.500 0.003 0.000 2.888 430 R HA 0.723 5.063 4.340 0.000 0.000 0.264 430 R C -0.146 176.155 176.300 0.002 0.000 1.045 430 R CA -0.334 55.767 56.100 0.002 0.000 0.962 430 R CB 1.459 31.760 30.300 0.002 0.000 1.210 430 R HN 0.802 nan 8.270 nan 0.000 0.479 431 G N -0.405 108.396 108.800 0.002 0.000 3.119 431 G HA2 0.204 4.164 3.960 0.000 0.000 0.206 431 G HA3 0.204 4.164 3.960 0.000 0.000 0.206 431 G C -0.045 174.856 174.900 0.002 0.000 1.313 431 G CA -0.257 44.844 45.100 0.002 0.000 1.010 431 G HN 0.412 nan 8.290 nan 0.000 0.578 432 Q N -0.422 119.379 119.800 0.002 0.000 2.425 432 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 432 Q C -0.211 175.790 176.000 0.002 0.000 0.933 432 Q CA 0.450 56.255 55.803 0.002 0.000 0.939 432 Q CB 0.149 28.888 28.738 0.002 0.000 1.044 432 Q HN 0.605 nan 8.270 nan 0.000 0.513 433 N N -2.574 116.127 118.700 0.002 0.000 3.046 433 N HA 0.009 4.749 4.740 0.000 0.000 0.243 433 N C -0.199 175.313 175.510 0.002 0.000 1.452 433 N CA -0.533 52.518 53.050 0.002 0.000 0.882 433 N CB 0.437 38.925 38.487 0.002 0.000 1.425 433 N HN -0.306 nan 8.380 nan 0.000 0.517 434 E N -0.259 119.942 120.200 0.002 0.000 2.160 434 E HA -0.144 4.206 4.350 0.000 0.000 0.195 434 E C 0.420 177.021 176.600 0.003 0.000 0.991 434 E CA 1.568 57.969 56.400 0.002 0.000 0.810 434 E CB -0.285 29.417 29.700 0.002 0.000 0.742 434 E HN 0.594 nan 8.360 nan 0.000 0.466 435 D N -0.045 120.357 120.400 0.003 0.000 2.117 435 D HA -0.140 4.500 4.640 0.000 0.000 0.197 435 D C 1.852 178.154 176.300 0.004 0.000 0.987 435 D CA 0.983 54.985 54.000 0.003 0.000 0.829 435 D CB -0.163 40.639 40.800 0.004 0.000 0.961 435 D HN 0.384 nan 8.370 nan 0.000 0.460 436 Q N 0.094 119.896 119.800 0.003 0.000 2.167 436 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 436 Q C 1.704 177.706 176.000 0.003 0.000 0.970 436 Q CA 0.579 56.384 55.803 0.003 0.000 0.855 436 Q CB -0.022 28.717 28.738 0.003 0.000 0.911 436 Q HN 0.247 nan 8.270 nan 0.000 0.438 437 N N 0.275 118.977 118.700 0.003 0.000 2.188 437 N HA -0.105 4.635 4.740 0.000 0.000 0.184 437 N C 1.836 177.348 175.510 0.003 0.000 1.018 437 N CA 0.843 53.895 53.050 0.003 0.000 0.858 437 N CB -0.144 38.344 38.487 0.003 0.000 0.989 437 N HN 0.044 nan 8.380 nan 0.000 0.426 438 V N 0.737 120.653 119.914 0.004 0.000 2.358 438 V HA -0.100 4.020 4.120 0.000 0.000 0.246 438 V C 2.426 178.523 176.094 0.004 0.000 1.047 438 V CA 1.919 64.221 62.300 0.004 0.000 1.035 438 V CB -1.146 30.680 31.823 0.004 0.000 0.658 438 V HN 0.312 nan 8.190 nan 0.000 0.452 439 G N 0.037 108.840 108.800 0.004 0.000 2.440 439 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 439 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 439 G C 1.571 176.473 174.900 0.005 0.000 1.154 439 G CA 1.164 46.267 45.100 0.005 0.000 0.767 439 G HN 0.475 nan 8.290 nan 0.000 0.552 440 I N 0.291 120.864 120.570 0.004 0.000 2.163 440 I HA -0.159 4.011 4.170 0.000 0.000 0.243 440 I C 2.723 178.843 176.117 0.005 0.000 1.085 440 I CA 1.119 62.421 61.300 0.004 0.000 1.347 440 I CB -0.155 37.847 38.000 0.004 0.000 1.044 440 I HN 0.048 nan 8.210 nan 0.000 0.408 441 K N 0.535 120.938 120.400 0.005 0.000 2.097 441 K HA -0.071 4.249 4.320 0.000 0.000 0.205 441 K C 2.129 178.732 176.600 0.006 0.000 1.050 441 K CA 0.931 57.222 56.287 0.005 0.000 0.938 441 K CB -0.644 31.859 32.500 0.005 0.000 0.718 441 K HN 0.213 nan 8.250 nan 0.000 0.442 442 V N 1.717 121.635 119.914 0.006 0.000 2.287 442 V HA -0.271 3.849 4.120 0.000 0.000 0.248 442 V C 2.483 178.582 176.094 0.007 0.000 1.053 442 V CA 2.090 64.394 62.300 0.006 0.000 1.027 442 V CB -0.772 31.055 31.823 0.007 0.000 0.646 442 V HN 0.302 nan 8.190 nan 0.000 0.447 443 A N -0.420 122.404 122.820 0.007 0.000 1.873 443 A HA -0.125 4.195 4.320 0.000 0.000 0.215 443 A C 2.200 179.788 177.584 0.008 0.000 1.186 443 A CA 1.666 53.707 52.037 0.007 0.000 0.616 443 A CB -0.526 18.478 19.000 0.006 0.000 0.823 443 A HN 0.490 nan 8.150 nan 0.000 0.442 444 L N -1.261 119.967 121.223 0.008 0.000 2.083 444 L HA -0.199 4.141 4.340 0.000 0.000 0.209 444 L C 2.894 179.770 176.870 0.010 0.000 1.083 444 L CA 1.563 56.408 54.840 0.009 0.000 0.752 444 L CB -0.520 41.544 42.059 0.009 0.000 0.899 444 L HN 0.384 nan 8.230 nan 0.000 0.433 445 R N -0.162 120.343 120.500 0.008 0.000 2.066 445 R HA -0.118 4.222 4.340 0.000 0.000 0.232 445 R C 2.447 178.753 176.300 0.008 0.000 1.131 445 R CA 1.323 57.428 56.100 0.008 0.000 0.955 445 R CB -0.387 29.917 30.300 0.007 0.000 0.851 445 R HN 0.342 nan 8.270 nan 0.000 0.432 446 A N 0.770 123.595 122.820 0.009 0.000 1.978 446 A HA -0.187 4.133 4.320 0.000 0.000 0.220 446 A C 2.038 179.629 177.584 0.011 0.000 1.170 446 A CA 1.407 53.449 52.037 0.010 0.000 0.636 446 A CB -0.451 18.556 19.000 0.011 0.000 0.810 446 A HN 0.260 nan 8.150 nan 0.000 0.448 447 M N -0.749 118.858 119.600 0.011 0.000 2.629 447 M HA -0.123 4.357 4.480 0.000 0.000 0.257 447 M C 1.351 177.659 176.300 0.013 0.000 1.071 447 M CA 1.072 56.380 55.300 0.013 0.000 1.077 447 M CB -0.201 32.407 32.600 0.013 0.000 1.423 447 M HN 0.477 nan 8.290 nan 0.000 0.508 448 E N -0.200 120.007 120.200 0.012 0.000 2.447 448 E HA 0.072 4.422 4.350 0.000 0.000 0.195 448 E C 2.002 178.607 176.600 0.007 0.000 1.028 448 E CA 0.289 56.695 56.400 0.010 0.000 0.876 448 E CB 0.154 29.859 29.700 0.009 0.000 0.885 448 E HN 0.467 nan 8.360 nan 0.000 0.500 449 A N 2.492 125.316 122.820 0.008 0.000 1.859 449 A HA -0.168 4.152 4.320 0.000 0.000 0.217 449 A C -0.356 177.232 177.584 0.006 0.000 1.198 449 A CA 1.492 53.533 52.037 0.006 0.000 0.629 449 A CB -1.571 17.434 19.000 0.008 0.000 0.830 449 A HN 0.120 nan 8.150 nan 0.000 0.446 450 P HA -0.202 nan 4.420 nan 0.000 0.213 450 P C 1.881 179.187 177.300 0.009 0.000 1.176 450 P CA 1.283 64.388 63.100 0.009 0.000 0.919 450 P CB -0.177 31.530 31.700 0.011 0.000 0.791 451 L N -0.832 120.397 121.223 0.010 0.000 1.990 451 L HA -0.251 4.089 4.340 0.000 0.000 0.213 451 L C 2.543 179.415 176.870 0.004 0.000 1.072 451 L CA 1.869 56.717 54.840 0.013 0.000 0.755 451 L CB -0.396 41.671 42.059 0.013 0.000 0.889 451 L HN -0.181 nan 8.230 nan 0.000 0.432 452 R N -0.800 119.698 120.500 -0.004 0.000 2.103 452 R HA -0.275 4.065 4.340 0.000 0.000 0.242 452 R C 2.322 178.618 176.300 -0.007 0.000 1.142 452 R CA 1.993 58.086 56.100 -0.012 0.000 0.960 452 R CB -0.394 29.901 30.300 -0.009 0.000 0.858 452 R HN 0.425 nan 8.270 nan 0.000 0.439 453 Q N 0.923 120.723 119.800 0.000 0.000 2.050 453 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 453 Q C 1.855 177.859 176.000 0.007 0.000 0.980 453 Q CA 1.600 57.405 55.803 0.002 0.000 0.840 453 Q CB -0.165 28.575 28.738 0.003 0.000 0.898 453 Q HN 0.350 nan 8.270 nan 0.000 0.424 454 I N -0.604 119.973 120.570 0.012 0.000 2.127 454 I HA -0.308 3.862 4.170 0.000 0.000 0.241 454 I C 2.093 178.232 176.117 0.036 0.000 1.075 454 I CA 1.253 62.567 61.300 0.023 0.000 1.334 454 I CB -0.482 37.536 38.000 0.030 0.000 1.040 454 I HN 0.074 nan 8.210 nan 0.000 0.405 455 V N 0.679 120.613 119.914 0.033 0.000 2.392 455 V HA -0.285 3.835 4.120 0.000 0.000 0.249 455 V C 2.392 178.491 176.094 0.008 0.000 1.059 455 V CA 1.704 64.017 62.300 0.022 0.000 1.051 455 V CB -0.598 31.181 31.823 -0.074 0.000 0.658 455 V HN 0.356 nan 8.190 nan 0.000 0.455 456 L N 0.890 122.113 121.223 -0.000 0.000 2.017 456 L HA -0.148 4.192 4.340 0.000 0.000 0.208 456 L C 2.229 179.104 176.870 0.007 0.000 1.073 456 L CA 1.975 56.815 54.840 -0.001 0.000 0.745 456 L CB -0.924 41.134 42.059 -0.002 0.000 0.894 456 L HN 0.315 nan 8.230 nan 0.000 0.432 457 N N -1.047 117.659 118.700 0.010 0.000 2.348 457 N HA -0.179 4.561 4.740 0.000 0.000 0.185 457 N C 1.699 177.219 175.510 0.015 0.000 1.019 457 N CA 1.586 54.642 53.050 0.010 0.000 0.880 457 N CB -0.741 37.751 38.487 0.008 0.000 0.965 457 N HN 0.437 nan 8.380 nan 0.000 0.437 458 C N -0.603 118.713 119.300 0.027 0.000 2.562 458 C HA 0.265 4.725 4.460 0.000 0.000 0.266 458 C C 1.628 176.637 174.990 0.033 0.000 1.382 458 C CA 0.284 59.325 59.018 0.037 0.000 1.742 458 C CB -1.090 26.696 27.740 0.077 0.000 1.812 458 C HN 0.617 nan 8.230 nan 0.000 0.559 459 G N 1.200 110.013 108.800 0.022 0.000 2.149 459 G HA2 -0.155 3.805 3.960 0.000 0.000 0.235 459 G HA3 -0.155 3.805 3.960 0.000 0.000 0.235 459 G C -0.309 174.601 174.900 0.016 0.000 1.018 459 G CA 0.116 45.225 45.100 0.016 0.000 0.728 459 G HN 0.505 nan 8.290 nan 0.000 0.508 460 E N -0.010 120.197 120.200 0.011 0.000 2.264 460 E HA 0.442 4.792 4.350 0.000 0.000 0.260 460 E C 0.077 176.658 176.600 -0.032 0.000 0.961 460 E CA -0.852 55.544 56.400 -0.007 0.000 0.834 460 E CB 0.808 30.495 29.700 -0.021 0.000 1.230 460 E HN 0.457 nan 8.360 nan 0.000 0.412 461 E N 1.912 122.087 120.200 -0.042 0.000 2.070 461 E HA 0.092 4.442 4.350 0.000 0.000 0.282 461 E C -1.689 174.871 176.600 -0.066 0.000 1.104 461 E CA -1.533 54.842 56.400 -0.041 0.000 0.876 461 E CB 0.722 30.406 29.700 -0.027 0.000 1.055 461 E HN 0.127 nan 8.360 nan 0.000 0.401 462 P HA -0.286 nan 4.420 nan 0.000 0.215 462 P C 1.401 178.669 177.300 -0.054 0.000 1.163 462 P CA 1.520 64.583 63.100 -0.061 0.000 0.894 462 P CB 0.167 31.846 31.700 -0.035 0.000 0.791 463 S N -1.265 114.415 115.700 -0.034 0.000 2.400 463 S HA -0.136 4.334 4.470 0.000 0.000 0.232 463 S C 1.990 176.576 174.600 -0.023 0.000 1.025 463 S CA 1.553 59.740 58.200 -0.022 0.000 0.993 463 S CB -1.758 61.433 63.200 -0.014 0.000 0.808 463 S HN -0.037 nan 8.310 nan 0.000 0.478 464 V N 1.442 121.336 119.914 -0.033 0.000 2.283 464 V HA -0.087 4.033 4.120 0.000 0.000 0.243 464 V C 2.640 178.721 176.094 -0.023 0.000 1.039 464 V CA 1.450 63.734 62.300 -0.025 0.000 1.016 464 V CB -0.764 31.044 31.823 -0.025 0.000 0.650 464 V HN 0.431 nan 8.190 nan 0.000 0.449 465 V N 0.363 120.228 119.914 -0.081 0.000 2.295 465 V HA -0.258 3.862 4.120 0.000 0.000 0.246 465 V C 2.747 178.830 176.094 -0.017 0.000 1.049 465 V CA 2.036 64.266 62.300 -0.116 0.000 1.024 465 V CB -1.128 30.402 31.823 -0.488 0.000 0.648 465 V HN 0.549 nan 8.190 nan 0.000 0.447 466 A N 0.501 123.299 122.820 -0.037 0.000 1.873 466 A HA -0.351 3.969 4.320 0.000 0.000 0.218 466 A C 2.068 179.672 177.584 0.032 0.000 1.193 466 A CA 2.623 54.660 52.037 0.002 0.000 0.629 466 A CB -0.998 17.998 19.000 -0.007 0.000 0.826 466 A HN 0.627 nan 8.150 nan 0.000 0.447 467 N N -0.811 117.901 118.700 0.021 0.000 2.104 467 N HA -0.134 4.606 4.740 0.000 0.000 0.190 467 N C 1.699 177.235 175.510 0.044 0.000 1.024 467 N CA 2.427 55.492 53.050 0.025 0.000 0.853 467 N CB -0.461 38.031 38.487 0.008 0.000 1.008 467 N HN 0.429 nan 8.380 nan 0.000 0.424 468 T N -0.435 114.152 114.554 0.055 0.000 2.737 468 T HA -0.068 4.282 4.350 0.000 0.000 0.265 468 T C 1.952 176.765 174.700 0.189 0.000 1.038 468 T CA 1.359 63.494 62.100 0.059 0.000 1.144 468 T CB -0.468 68.362 68.868 -0.064 0.000 0.866 468 T HN 0.033 nan 8.240 nan 0.000 0.434 469 V N 1.701 121.754 119.914 0.232 0.000 2.392 469 V HA -0.221 3.899 4.120 0.000 0.000 0.249 469 V C 2.425 178.646 176.094 0.212 0.000 1.059 469 V CA 1.625 64.067 62.300 0.237 0.000 1.051 469 V CB -0.565 31.339 31.823 0.136 0.000 0.658 469 V HN 0.491 nan 8.190 nan 0.000 0.455 470 K N 0.333 120.812 120.400 0.132 0.000 2.097 470 K HA -0.107 4.213 4.320 0.000 0.000 0.206 470 K C 2.237 178.895 176.600 0.097 0.000 1.049 470 K CA 1.406 57.751 56.287 0.097 0.000 0.933 470 K CB -0.647 31.888 32.500 0.059 0.000 0.717 470 K HN 0.567 nan 8.250 nan 0.000 0.442 471 G N 1.100 109.957 108.800 0.095 0.000 2.470 471 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 471 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 471 G C 0.795 175.717 174.900 0.038 0.000 1.121 471 G CA 0.790 45.922 45.100 0.053 0.000 0.766 471 G HN 0.379 nan 8.290 nan 0.000 0.553 472 G N -1.112 107.767 108.800 0.131 0.000 2.509 472 G HA2 0.492 4.452 3.960 0.000 0.000 0.269 472 G HA3 0.492 4.452 3.960 0.000 0.000 0.269 472 G C -0.855 174.086 174.900 0.068 0.000 1.416 472 G CA -0.384 44.734 45.100 0.030 0.000 1.052 472 G HN 0.146 nan 8.290 nan 0.000 0.542 473 D N -2.294 118.146 120.400 0.066 0.000 2.592 473 D HA 0.491 5.131 4.640 0.000 0.000 0.263 473 D C 0.942 177.313 176.300 0.118 0.000 1.132 473 D CA 0.556 54.598 54.000 0.071 0.000 0.996 473 D CB 1.833 42.639 40.800 0.011 0.000 1.442 473 D HN 0.785 nan 8.370 nan 0.000 0.486 474 G N 1.151 110.000 108.800 0.081 0.000 2.661 474 G HA2 -0.365 3.595 3.960 0.000 0.000 0.327 474 G HA3 -0.365 3.595 3.960 0.000 0.000 0.327 474 G C 0.303 175.266 174.900 0.104 0.000 1.320 474 G CA 0.745 45.892 45.100 0.079 0.000 0.997 474 G HN 0.612 nan 8.290 nan 0.000 0.543 475 N N -0.003 118.759 118.700 0.104 0.000 2.378 475 N HA 0.353 5.093 4.740 0.000 0.000 0.243 475 N C -0.139 175.451 175.510 0.134 0.000 1.137 475 N CA -0.081 53.026 53.050 0.094 0.000 0.862 475 N CB 0.239 38.762 38.487 0.060 0.000 1.116 475 N HN 0.523 nan 8.380 nan 0.000 0.499 476 Y N 0.889 121.220 120.300 0.053 0.000 2.377 476 Y HA 0.542 5.092 4.550 -0.000 0.000 0.330 476 Y C 0.677 176.639 175.900 0.104 0.000 1.108 476 Y CA -0.084 58.062 58.100 0.077 0.000 1.308 476 Y CB 0.277 38.784 38.460 0.078 0.000 1.216 476 Y HN 0.083 nan 8.280 nan 0.000 0.518 477 G N 3.920 112.426 108.800 -0.490 0.000 2.554 477 G HA2 0.214 4.174 3.960 0.000 0.000 0.306 477 G HA3 0.214 4.174 3.960 0.000 0.000 0.306 477 G C -2.474 172.214 174.900 -0.354 0.000 1.320 477 G CA -1.003 43.890 45.100 -0.345 0.000 0.800 477 G HN 0.596 nan 8.290 nan 0.000 0.481 478 Y N 1.529 121.581 120.300 -0.414 0.000 2.326 478 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 478 Y C 0.042 175.721 175.900 -0.369 0.000 1.023 478 Y CA -1.260 56.467 58.100 -0.623 0.000 1.143 478 Y CB 1.485 39.559 38.460 -0.644 0.000 1.183 478 Y HN 0.409 nan 8.280 nan 0.000 0.485 479 N N 5.109 123.338 118.700 -0.786 0.000 2.602 479 N HA 0.172 4.912 4.740 0.000 0.000 0.238 479 N C 0.563 175.551 175.510 -0.870 0.000 1.084 479 N CA 0.546 53.245 53.050 -0.585 0.000 0.952 479 N CB 1.022 39.276 38.487 -0.388 0.000 1.244 479 N HN 0.929 nan 8.380 nan 0.000 0.512 480 A N 3.704 126.134 122.820 -0.650 0.000 1.986 480 A HA -0.175 4.146 4.320 0.000 0.000 0.220 480 A C 2.103 179.514 177.584 -0.288 0.000 1.171 480 A CA 2.022 53.802 52.037 -0.427 0.000 0.640 480 A CB -0.634 18.330 19.000 -0.060 0.000 0.811 480 A HN 0.697 nan 8.150 nan 0.000 0.451 481 A N -0.748 121.928 122.820 -0.239 0.000 1.902 481 A HA -0.064 4.256 4.320 0.000 0.000 0.217 481 A C 2.308 179.796 177.584 -0.159 0.000 1.181 481 A CA 2.418 54.362 52.037 -0.154 0.000 0.623 481 A CB -0.944 17.983 19.000 -0.121 0.000 0.818 481 A HN 0.900 nan 8.150 nan 0.000 0.443 482 T N -3.968 110.453 114.554 -0.221 0.000 3.054 482 T HA 0.271 4.621 4.350 0.000 0.000 0.255 482 T C 0.250 174.828 174.700 -0.203 0.000 1.035 482 T CA 0.692 62.688 62.100 -0.173 0.000 0.941 482 T CB -0.244 68.539 68.868 -0.142 0.000 1.026 482 T HN 0.577 nan 8.240 nan 0.000 0.533 483 E N 0.804 120.779 120.200 -0.376 0.000 2.722 483 E HA -0.139 4.211 4.350 0.000 0.000 0.265 483 E C -0.874 175.587 176.600 -0.231 0.000 1.081 483 E CA 0.585 56.783 56.400 -0.337 0.000 0.781 483 E CB -1.074 28.626 29.700 0.000 0.000 1.372 483 E HN 0.605 nan 8.360 nan 0.000 0.423 484 E N -0.006 119.981 120.200 -0.354 0.000 2.199 484 E HA 0.368 4.718 4.350 0.000 0.000 0.269 484 E C -0.433 176.040 176.600 -0.212 0.000 0.899 484 E CA -0.609 55.712 56.400 -0.131 0.000 0.772 484 E CB 0.848 30.509 29.700 -0.065 0.000 1.155 484 E HN 0.049 nan 8.360 nan 0.000 0.408 485 Y N 0.359 120.656 120.300 -0.006 0.000 2.316 485 Y HA 0.610 5.160 4.550 -0.000 0.000 0.324 485 Y C 1.294 177.176 175.900 -0.030 0.000 1.267 485 Y CA 0.469 58.524 58.100 -0.076 0.000 1.311 485 Y CB 1.585 40.041 38.460 -0.007 0.000 1.267 485 Y HN 0.682 nan 8.280 nan 0.000 0.516 486 G N 0.625 109.447 108.800 0.038 0.000 2.351 486 G HA2 -0.057 3.903 3.960 0.000 0.000 0.279 486 G HA3 -0.057 3.903 3.960 0.000 0.000 0.279 486 G C -1.738 173.241 174.900 0.131 0.000 1.297 486 G CA -1.200 44.014 45.100 0.191 0.000 0.886 486 G HN 0.550 nan 8.290 nan 0.000 0.493 487 N N 1.239 120.018 118.700 0.132 0.000 2.401 487 N HA 0.129 4.869 4.740 0.000 0.000 0.255 487 N C 1.797 177.324 175.510 0.027 0.000 1.110 487 N CA -0.482 52.627 53.050 0.098 0.000 0.949 487 N CB 0.741 39.282 38.487 0.089 0.000 1.110 487 N HN 0.391 nan 8.380 nan 0.000 0.490 488 M N 3.484 123.087 119.600 0.005 0.000 2.106 488 M HA -0.189 4.291 4.480 0.000 0.000 0.259 488 M C 1.637 177.930 176.300 -0.011 0.000 1.068 488 M CA 1.199 56.485 55.300 -0.025 0.000 1.100 488 M CB -0.604 31.980 32.600 -0.027 0.000 1.351 488 M HN 0.552 nan 8.290 nan 0.000 0.404 489 I N 0.284 120.858 120.570 0.007 0.000 2.202 489 I HA -0.247 3.923 4.170 0.000 0.000 0.242 489 I C 1.921 178.041 176.117 0.005 0.000 1.091 489 I CA 1.393 62.698 61.300 0.007 0.000 1.368 489 I CB -1.682 36.327 38.000 0.016 0.000 1.058 489 I HN 0.212 nan 8.210 nan 0.000 0.410 490 D N 0.944 121.351 120.400 0.012 0.000 2.123 490 D HA -0.174 4.466 4.640 0.000 0.000 0.196 490 D C 2.209 178.509 176.300 -0.001 0.000 0.992 490 D CA 1.264 55.270 54.000 0.011 0.000 0.833 490 D CB -0.248 40.565 40.800 0.022 0.000 0.954 490 D HN 0.318 nan 8.370 nan 0.000 0.455 491 M N -0.560 119.034 119.600 -0.010 0.000 2.686 491 M HA 0.092 4.572 4.480 0.000 0.000 0.246 491 M C 0.982 177.263 176.300 -0.031 0.000 1.096 491 M CA 0.669 55.953 55.300 -0.027 0.000 1.076 491 M CB 0.135 32.705 32.600 -0.050 0.000 1.504 491 M HN 0.091 nan 8.290 nan 0.000 0.524 492 G N 2.139 110.926 108.800 -0.021 0.000 2.198 492 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 492 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 492 G C -0.047 174.837 174.900 -0.026 0.000 1.042 492 G CA -0.176 44.912 45.100 -0.020 0.000 0.791 492 G HN 0.548 nan 8.290 nan 0.000 0.502 493 I N 0.742 121.293 120.570 -0.032 0.000 2.460 493 I HA 0.469 4.639 4.170 0.000 0.000 0.277 493 I C 0.231 176.334 176.117 -0.025 0.000 1.057 493 I CA -0.867 60.410 61.300 -0.038 0.000 1.179 493 I CB 0.501 38.464 38.000 -0.062 0.000 1.329 493 I HN 0.206 nan 8.210 nan 0.000 0.478 494 L N 3.103 124.317 121.223 -0.015 0.000 2.277 494 L HA 0.825 5.165 4.340 0.000 0.000 0.254 494 L C -1.086 175.783 176.870 -0.002 0.000 1.044 494 L CA -0.676 54.160 54.840 -0.006 0.000 0.842 494 L CB 1.373 43.431 42.059 -0.000 0.000 1.422 494 L HN 0.035 nan 8.230 nan 0.000 0.422 495 D N -0.800 119.602 120.400 0.004 0.000 2.857 495 D HA 0.437 5.077 4.640 0.000 0.000 0.227 495 D C -2.827 173.481 176.300 0.013 0.000 1.192 495 D CA -1.058 52.947 54.000 0.007 0.000 0.857 495 D CB 2.746 43.550 40.800 0.007 0.000 1.645 495 D HN 0.363 nan 8.370 nan 0.000 0.482 496 P HA 0.083 nan 4.420 nan 0.000 0.267 496 P C 0.877 178.191 177.300 0.023 0.000 1.205 496 P CA 0.056 63.171 63.100 0.024 0.000 0.765 496 P CB 0.651 32.372 31.700 0.034 0.000 0.828 497 T N 2.484 117.050 114.554 0.020 0.000 2.760 497 T HA -0.239 4.111 4.350 0.000 0.000 0.269 497 T C 1.612 176.324 174.700 0.021 0.000 1.047 497 T CA 1.393 63.504 62.100 0.018 0.000 1.139 497 T CB -0.304 68.574 68.868 0.016 0.000 0.855 497 T HN 0.503 nan 8.240 nan 0.000 0.471 498 K N 0.827 121.243 120.400 0.027 0.000 2.063 498 K HA -0.110 4.210 4.320 0.000 0.000 0.208 498 K C 2.445 179.069 176.600 0.040 0.000 1.048 498 K CA 1.536 57.843 56.287 0.033 0.000 0.928 498 K CB -0.325 32.202 32.500 0.044 0.000 0.713 498 K HN 0.359 nan 8.250 nan 0.000 0.442 499 V N -0.430 119.508 119.914 0.039 0.000 2.453 499 V HA -0.137 3.983 4.120 0.000 0.000 0.247 499 V C 1.718 177.835 176.094 0.038 0.000 1.048 499 V CA 2.265 64.589 62.300 0.041 0.000 1.049 499 V CB -0.531 31.307 31.823 0.026 0.000 0.672 499 V HN 0.293 nan 8.190 nan 0.000 0.457 500 T N 0.550 115.120 114.554 0.027 0.000 2.777 500 T HA -0.107 4.243 4.350 0.000 0.000 0.266 500 T C 1.955 176.668 174.700 0.021 0.000 1.040 500 T CA 1.922 64.036 62.100 0.023 0.000 1.141 500 T CB -0.347 68.531 68.868 0.018 0.000 0.868 500 T HN 0.629 nan 8.240 nan 0.000 0.444 501 R N 0.987 121.495 120.500 0.015 0.000 2.073 501 R HA -0.087 4.253 4.340 0.000 0.000 0.234 501 R C 2.495 178.788 176.300 -0.012 0.000 1.134 501 R CA 1.800 57.899 56.100 -0.002 0.000 0.952 501 R CB -0.381 29.914 30.300 -0.008 0.000 0.850 501 R HN 0.212 nan 8.270 nan 0.000 0.433 502 S N 0.551 116.261 115.700 0.017 0.000 2.356 502 S HA -0.122 4.348 4.470 0.000 0.000 0.223 502 S C 2.033 176.712 174.600 0.132 0.000 1.032 502 S CA 1.154 59.383 58.200 0.049 0.000 1.005 502 S CB -0.295 63.004 63.200 0.164 0.000 0.867 502 S HN 0.587 nan 8.310 nan 0.000 0.449 503 A N 1.411 124.302 122.820 0.117 0.000 1.908 503 A HA -0.115 4.205 4.320 0.000 0.000 0.218 503 A C 2.146 179.781 177.584 0.086 0.000 1.181 503 A CA 1.642 53.747 52.037 0.114 0.000 0.627 503 A CB -0.778 18.260 19.000 0.063 0.000 0.818 503 A HN 0.422 nan 8.150 nan 0.000 0.445 504 L N -0.209 121.038 121.223 0.040 0.000 2.005 504 L HA -0.183 4.157 4.340 0.000 0.000 0.207 504 L C 2.521 179.391 176.870 -0.000 0.000 1.072 504 L CA 2.429 57.280 54.840 0.019 0.000 0.744 504 L CB -0.899 41.163 42.059 0.004 0.000 0.895 504 L HN 0.523 nan 8.230 nan 0.000 0.433 505 Q N -1.672 118.095 119.800 -0.055 0.000 2.096 505 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 505 Q C 2.184 178.109 176.000 -0.124 0.000 0.982 505 Q CA 2.141 57.865 55.803 -0.131 0.000 0.850 505 Q CB -0.400 28.190 28.738 -0.247 0.000 0.901 505 Q HN 0.515 nan 8.270 nan 0.000 0.422 506 Y N 0.326 120.628 120.300 0.003 0.000 2.163 506 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 506 Y C 2.443 178.344 175.900 0.002 0.000 1.136 506 Y CA 0.925 59.027 58.100 0.003 0.000 1.147 506 Y CB -0.788 37.673 38.460 0.001 0.000 0.987 506 Y HN 0.131 nan 8.280 nan 0.000 0.509 507 A N 0.185 123.101 122.820 0.159 0.000 1.865 507 A HA -0.213 4.107 4.320 0.000 0.000 0.217 507 A C 2.501 180.122 177.584 0.061 0.000 1.191 507 A CA 2.330 54.421 52.037 0.090 0.000 0.623 507 A CB -1.409 17.628 19.000 0.061 0.000 0.826 507 A HN 0.409 nan 8.150 nan 0.000 0.444 508 A N -0.794 122.051 122.820 0.041 0.000 1.940 508 A HA -0.155 4.165 4.320 0.000 0.000 0.219 508 A C 2.491 180.091 177.584 0.027 0.000 1.176 508 A CA 2.434 54.485 52.037 0.022 0.000 0.631 508 A CB -1.043 17.959 19.000 0.004 0.000 0.814 508 A HN 0.671 nan 8.150 nan 0.000 0.446 509 S N -0.933 114.789 115.700 0.037 0.000 2.353 509 S HA -0.151 4.319 4.470 0.000 0.000 0.222 509 S C 1.976 176.609 174.600 0.054 0.000 1.035 509 S CA 1.842 60.069 58.200 0.046 0.000 1.025 509 S CB -0.629 62.616 63.200 0.074 0.000 0.902 509 S HN 0.616 nan 8.310 nan 0.000 0.440 510 V N 1.627 121.583 119.914 0.069 0.000 2.515 510 V HA 0.061 4.181 4.120 0.000 0.000 0.250 510 V C 2.554 178.670 176.094 0.036 0.000 1.058 510 V CA 1.874 64.205 62.300 0.051 0.000 1.064 510 V CB -0.994 30.859 31.823 0.050 0.000 0.675 510 V HN 0.602 nan 8.190 nan 0.000 0.461 511 A N 0.092 122.933 122.820 0.035 0.000 1.898 511 A HA 0.000 4.320 4.320 0.000 0.000 0.216 511 A C 2.363 179.960 177.584 0.022 0.000 1.181 511 A CA 1.751 53.804 52.037 0.026 0.000 0.620 511 A CB -1.364 17.650 19.000 0.023 0.000 0.819 511 A HN 0.629 nan 8.150 nan 0.000 0.442 512 G N -0.097 108.716 108.800 0.022 0.000 2.418 512 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 512 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 512 G C 1.555 176.466 174.900 0.019 0.000 1.158 512 G CA 1.050 46.160 45.100 0.018 0.000 0.771 512 G HN 0.426 nan 8.290 nan 0.000 0.545 513 L N -0.309 120.927 121.223 0.022 0.000 2.046 513 L HA -0.056 4.284 4.340 0.000 0.000 0.208 513 L C 3.122 180.004 176.870 0.020 0.000 1.077 513 L CA 1.090 55.943 54.840 0.022 0.000 0.747 513 L CB -0.327 41.748 42.059 0.025 0.000 0.896 513 L HN 0.252 nan 8.230 nan 0.000 0.432 514 M N -0.660 118.953 119.600 0.021 0.000 2.132 514 M HA -0.185 4.295 4.480 0.000 0.000 0.263 514 M C 2.296 178.607 176.300 0.017 0.000 1.065 514 M CA 1.721 57.032 55.300 0.020 0.000 1.122 514 M CB -0.291 32.321 32.600 0.020 0.000 1.365 514 M HN 0.185 nan 8.290 nan 0.000 0.411 515 I N 0.129 120.708 120.570 0.016 0.000 2.423 515 I HA -0.222 3.948 4.170 0.000 0.000 0.254 515 I C 1.701 177.828 176.117 0.015 0.000 1.151 515 I CA 1.430 62.739 61.300 0.015 0.000 1.421 515 I CB -0.528 37.480 38.000 0.013 0.000 1.079 515 I HN 0.392 nan 8.210 nan 0.000 0.431 516 T N -3.017 111.547 114.554 0.017 0.000 3.251 516 T HA 0.175 4.525 4.350 0.000 0.000 0.259 516 T C 0.408 175.120 174.700 0.020 0.000 0.998 516 T CA -0.339 61.772 62.100 0.018 0.000 0.905 516 T CB -0.387 68.492 68.868 0.017 0.000 1.067 516 T HN -0.073 nan 8.240 nan 0.000 0.569 517 T N 1.950 116.516 114.554 0.020 0.000 2.795 517 T HA 0.371 4.721 4.350 0.000 0.000 0.282 517 T C 0.505 175.219 174.700 0.023 0.000 0.980 517 T CA -0.580 61.532 62.100 0.019 0.000 1.012 517 T CB 1.740 70.618 68.868 0.016 0.000 0.936 517 T HN 0.103 nan 8.240 nan 0.000 0.457 518 E N 0.512 120.731 120.200 0.031 0.000 2.453 518 E HA 0.177 4.527 4.350 0.000 0.000 0.211 518 E C 0.096 176.724 176.600 0.046 0.000 0.897 518 E CA 0.138 56.572 56.400 0.057 0.000 1.063 518 E CB 0.800 30.552 29.700 0.087 0.000 1.080 518 E HN 0.570 nan 8.360 nan 0.000 0.512 519 C N 0.626 119.914 119.300 -0.020 0.000 2.888 519 C HA 0.710 5.170 4.460 0.000 0.000 0.308 519 C C -1.333 173.582 174.990 -0.126 0.000 1.213 519 C CA -0.586 58.331 59.018 -0.169 0.000 1.461 519 C CB 0.525 28.157 27.740 -0.180 0.000 1.934 519 C HN 0.129 nan 8.230 nan 0.000 0.474 520 M N 5.051 124.558 119.600 -0.155 0.000 2.327 520 M HA 0.561 5.041 4.480 0.000 0.000 0.298 520 M C -1.174 175.175 176.300 0.081 0.000 1.065 520 M CA -0.536 54.784 55.300 0.034 0.000 0.916 520 M CB 2.096 34.827 32.600 0.217 0.000 1.630 520 M HN 0.382 nan 8.290 nan 0.000 0.442 521 V N 1.387 121.320 119.914 0.031 0.000 2.540 521 V HA 0.809 4.929 4.120 0.000 0.000 0.302 521 V C -0.258 175.791 176.094 -0.075 0.000 1.035 521 V CA -0.379 61.920 62.300 -0.002 0.000 0.873 521 V CB 1.976 33.782 31.823 -0.028 0.000 0.992 521 V HN 0.961 nan 8.190 nan 0.000 0.428 522 T N 1.803 116.272 114.554 -0.141 0.000 2.762 522 T HA 0.338 4.688 4.350 0.000 0.000 0.301 522 T C -1.438 173.157 174.700 -0.175 0.000 1.299 522 T CA -0.597 61.359 62.100 -0.240 0.000 1.005 522 T CB 1.973 70.529 68.868 -0.520 0.000 1.377 522 T HN 0.645 nan 8.240 nan 0.000 0.504 523 D N 1.419 121.724 120.400 -0.158 0.000 2.357 523 D HA 0.263 4.903 4.640 0.000 0.000 0.242 523 D C -0.080 176.162 176.300 -0.097 0.000 1.153 523 D CA -0.193 53.747 54.000 -0.100 0.000 0.918 523 D CB 0.695 41.447 40.800 -0.081 0.000 1.181 523 D HN 0.229 nan 8.370 nan 0.000 0.435 524 L N 3.230 124.424 121.223 -0.048 0.000 2.380 524 L HA 0.195 4.535 4.340 0.000 0.000 0.273 524 L C -1.304 175.548 176.870 -0.030 0.000 1.138 524 L CA -1.083 53.743 54.840 -0.024 0.000 0.832 524 L CB -0.250 41.808 42.059 -0.003 0.000 1.124 524 L HN 0.282 nan 8.230 nan 0.000 0.454 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 525 P CB 0.000 31.697 31.700 -0.004 0.000 0.726