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 1pf9_1_K 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 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 A N 3.432 126.249 122.820 -0.005 0.000 2.450 3 A HA 0.609 4.929 4.320 0.000 0.000 0.255 3 A C 0.365 177.947 177.584 -0.004 0.000 1.096 3 A CA 0.019 52.057 52.037 0.001 0.000 0.778 3 A CB 0.193 19.197 19.000 0.007 0.000 1.031 3 A HN 0.635 nan 8.150 nan 0.000 0.494 4 K N 1.371 121.770 120.400 -0.000 0.000 2.168 4 K HA 0.431 4.751 4.320 0.000 0.000 0.239 4 K C -1.176 175.435 176.600 0.019 0.000 0.999 4 K CA -0.687 55.594 56.287 -0.010 0.000 0.900 4 K CB 1.243 33.731 32.500 -0.019 0.000 1.111 4 K HN 0.689 nan 8.250 nan 0.000 0.452 5 D N 1.049 121.464 120.400 0.024 0.000 2.425 5 D HA 0.279 4.919 4.640 0.000 0.000 0.240 5 D C -1.278 175.138 176.300 0.194 0.000 1.080 5 D CA -0.612 53.458 54.000 0.116 0.000 0.836 5 D CB 1.129 42.020 40.800 0.150 0.000 1.125 5 D HN 0.086 nan 8.370 nan 0.000 0.525 6 V N 4.112 124.109 119.914 0.138 0.000 2.398 6 V HA 0.470 4.590 4.120 0.000 0.000 0.286 6 V C 0.297 176.342 176.094 -0.081 0.000 1.026 6 V CA -0.746 61.561 62.300 0.012 0.000 0.868 6 V CB 1.540 33.314 31.823 -0.082 0.000 0.982 6 V HN 0.374 nan 8.190 nan 0.000 0.443 7 K N 3.184 123.453 120.400 -0.218 0.000 2.316 7 K HA 0.744 5.064 4.320 0.000 0.000 0.251 7 K C -1.575 174.754 176.600 -0.452 0.000 0.934 7 K CA -0.441 55.648 56.287 -0.330 0.000 0.802 7 K CB 1.937 34.051 32.500 -0.643 0.000 1.171 7 K HN 0.500 nan 8.250 nan 0.000 0.426 8 F N 0.665 120.574 119.950 -0.067 0.000 2.561 8 F HA 0.394 4.921 4.527 0.000 0.000 0.321 8 F C 1.299 177.073 175.800 -0.044 0.000 1.065 8 F CA 0.226 58.205 58.000 -0.035 0.000 0.934 8 F CB 1.915 40.902 39.000 -0.020 0.000 1.215 8 F HN 0.813 nan 8.300 nan 0.000 0.471 9 G N 2.247 111.167 108.800 0.200 0.000 2.699 9 G HA2 -0.499 3.461 3.960 0.000 0.000 0.347 9 G HA3 -0.499 3.461 3.960 0.000 0.000 0.347 9 G C 1.169 176.096 174.900 0.046 0.000 1.225 9 G CA 1.449 46.612 45.100 0.106 0.000 0.973 9 G HN 0.684 nan 8.290 nan 0.000 0.551 10 N N 1.087 119.806 118.700 0.032 0.000 2.039 10 N HA -0.027 4.713 4.740 0.000 0.000 0.193 10 N C 1.900 177.396 175.510 -0.023 0.000 1.044 10 N CA 1.890 54.943 53.050 0.004 0.000 0.847 10 N CB -0.363 38.125 38.487 0.002 0.000 1.030 10 N HN 0.553 nan 8.380 nan 0.000 0.422 11 D N 0.492 120.871 120.400 -0.035 0.000 2.177 11 D HA -0.258 4.382 4.640 0.000 0.000 0.189 11 D C 1.829 178.039 176.300 -0.150 0.000 1.002 11 D CA 1.761 55.703 54.000 -0.097 0.000 0.845 11 D CB -0.956 39.775 40.800 -0.114 0.000 0.960 11 D HN 0.335 nan 8.370 nan 0.000 0.447 12 A N 1.025 123.753 122.820 -0.153 0.000 1.896 12 A HA -0.313 4.007 4.320 0.000 0.000 0.220 12 A C 2.211 179.747 177.584 -0.080 0.000 1.206 12 A CA 2.477 54.418 52.037 -0.161 0.000 0.647 12 A CB -0.699 18.249 19.000 -0.088 0.000 0.828 12 A HN 0.229 nan 8.150 nan 0.000 0.455 13 R N -1.181 119.295 120.500 -0.039 0.000 2.090 13 R HA -0.000 4.340 4.340 0.000 0.000 0.228 13 R C 2.096 178.386 176.300 -0.016 0.000 1.110 13 R CA 1.148 57.240 56.100 -0.013 0.000 0.973 13 R CB -0.551 29.749 30.300 -0.001 0.000 0.869 13 R HN 0.413 nan 8.270 nan 0.000 0.440 14 V N 1.768 121.663 119.914 -0.031 0.000 2.255 14 V HA -0.284 3.836 4.120 0.000 0.000 0.247 14 V C 2.250 178.330 176.094 -0.024 0.000 1.051 14 V CA 1.701 63.985 62.300 -0.027 0.000 1.018 14 V CB -0.370 31.433 31.823 -0.034 0.000 0.641 14 V HN 0.194 nan 8.190 nan 0.000 0.445 15 K N -0.527 119.843 120.400 -0.050 0.000 2.059 15 K HA -0.196 4.124 4.320 0.000 0.000 0.212 15 K C 2.103 178.719 176.600 0.027 0.000 1.050 15 K CA 1.839 58.114 56.287 -0.021 0.000 0.927 15 K CB -0.717 31.738 32.500 -0.076 0.000 0.714 15 K HN 0.402 nan 8.250 nan 0.000 0.447 16 M N 0.006 119.622 119.600 0.026 0.000 2.108 16 M HA -0.201 4.279 4.480 0.000 0.000 0.261 16 M C 2.154 178.471 176.300 0.028 0.000 1.066 16 M CA 1.142 56.467 55.300 0.041 0.000 1.107 16 M CB -0.306 32.316 32.600 0.036 0.000 1.356 16 M HN 0.058 nan 8.290 nan 0.000 0.406 17 L N 0.550 121.783 121.223 0.017 0.000 1.994 17 L HA -0.210 4.130 4.340 0.000 0.000 0.208 17 L C 2.399 179.277 176.870 0.015 0.000 1.071 17 L CA 1.948 56.796 54.840 0.013 0.000 0.745 17 L CB -0.620 41.443 42.059 0.007 0.000 0.892 17 L HN 0.180 nan 8.230 nan 0.000 0.431 18 R N -0.635 119.873 120.500 0.014 0.000 2.073 18 R HA -0.101 4.239 4.340 0.000 0.000 0.234 18 R C 2.209 178.521 176.300 0.020 0.000 1.134 18 R CA 1.164 57.273 56.100 0.015 0.000 0.952 18 R CB -1.226 29.082 30.300 0.015 0.000 0.850 18 R HN 0.582 nan 8.270 nan 0.000 0.433 19 G N 1.276 110.093 108.800 0.029 0.000 2.672 19 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 19 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 19 G C 1.471 176.384 174.900 0.021 0.000 1.238 19 G CA 1.431 46.549 45.100 0.030 0.000 0.791 19 G HN 0.324 nan 8.290 nan 0.000 0.606 20 V N 0.991 120.918 119.914 0.021 0.000 2.332 20 V HA -0.243 3.877 4.120 0.000 0.000 0.248 20 V C 2.217 178.318 176.094 0.013 0.000 1.055 20 V CA 2.931 65.241 62.300 0.016 0.000 1.038 20 V CB -0.885 30.948 31.823 0.018 0.000 0.651 20 V HN 0.539 nan 8.190 nan 0.000 0.450 21 N N -0.215 118.493 118.700 0.013 0.000 2.104 21 N HA -0.166 4.574 4.740 0.000 0.000 0.190 21 N C 1.796 177.312 175.510 0.009 0.000 1.024 21 N CA 1.753 54.809 53.050 0.010 0.000 0.853 21 N CB -0.285 38.208 38.487 0.009 0.000 1.008 21 N HN 0.469 nan 8.380 nan 0.000 0.424 22 V N 1.704 121.624 119.914 0.010 0.000 2.295 22 V HA -0.217 3.903 4.120 0.000 0.000 0.246 22 V C 2.239 178.337 176.094 0.006 0.000 1.049 22 V CA 1.279 63.584 62.300 0.008 0.000 1.024 22 V CB -0.584 31.244 31.823 0.009 0.000 0.648 22 V HN 0.395 nan 8.190 nan 0.000 0.447 23 L N 0.107 121.334 121.223 0.007 0.000 1.956 23 L HA -0.275 4.065 4.340 0.000 0.000 0.216 23 L C 2.626 179.498 176.870 0.003 0.000 1.073 23 L CA 2.624 57.466 54.840 0.004 0.000 0.762 23 L CB -0.809 41.253 42.059 0.004 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.433 24 A N -0.678 122.145 122.820 0.005 0.000 1.933 24 A HA -0.249 4.071 4.320 0.000 0.000 0.218 24 A C 1.802 179.389 177.584 0.005 0.000 1.175 24 A CA 1.987 54.027 52.037 0.006 0.000 0.628 24 A CB -0.614 18.391 19.000 0.008 0.000 0.814 24 A HN 0.554 nan 8.150 nan 0.000 0.444 25 D N -0.206 120.197 120.400 0.005 0.000 2.219 25 D HA 0.035 4.675 4.640 0.000 0.000 0.205 25 D C 2.081 178.383 176.300 0.004 0.000 0.970 25 D CA 1.288 55.291 54.000 0.005 0.000 0.851 25 D CB -0.218 40.585 40.800 0.005 0.000 0.943 25 D HN 0.451 nan 8.370 nan 0.000 0.488 26 A N 0.230 123.052 122.820 0.003 0.000 1.935 26 A HA -0.016 4.304 4.320 0.000 0.000 0.214 26 A C 2.242 179.826 177.584 0.001 0.000 1.178 26 A CA 0.663 52.701 52.037 0.002 0.000 0.640 26 A CB -0.300 18.701 19.000 0.001 0.000 0.825 26 A HN 0.177 nan 8.150 nan 0.000 0.447 27 V N 0.821 120.735 119.914 0.000 0.000 2.725 27 V HA -0.090 4.030 4.120 0.000 0.000 0.247 27 V C 2.331 178.425 176.094 0.000 0.000 1.058 27 V CA 2.004 64.303 62.300 -0.001 0.000 1.080 27 V CB -0.365 31.456 31.823 -0.003 0.000 0.713 27 V HN 0.762 nan 8.190 nan 0.000 0.465 28 K N 0.756 121.157 120.400 0.002 0.000 2.288 28 K HA -0.052 4.268 4.320 0.000 0.000 0.201 28 K C 1.605 178.207 176.600 0.005 0.000 1.048 28 K CA 1.778 58.067 56.287 0.004 0.000 0.956 28 K CB -0.558 31.945 32.500 0.006 0.000 0.746 28 K HN 0.500 nan 8.250 nan 0.000 0.461 29 V N 0.020 119.936 119.914 0.004 0.000 3.444 29 V HA -0.064 4.056 4.120 0.000 0.000 0.271 29 V C 1.667 177.763 176.094 0.004 0.000 1.188 29 V CA 1.407 63.710 62.300 0.004 0.000 1.168 29 V CB -1.087 30.738 31.823 0.004 0.000 0.810 29 V HN 0.516 nan 8.190 nan 0.000 0.500 30 T N -3.351 111.204 114.554 0.002 0.000 3.092 30 T HA 0.257 4.608 4.350 0.000 0.000 0.258 30 T C 1.318 176.019 174.700 0.000 0.000 1.031 30 T CA 0.404 62.504 62.100 0.000 0.000 0.925 30 T CB 0.564 69.432 68.868 -0.001 0.000 1.036 30 T HN 0.330 nan 8.240 nan 0.000 0.544 31 L N 2.617 123.842 121.223 0.003 0.000 2.023 31 L HA 0.401 4.741 4.340 0.000 0.000 0.205 31 L C 1.579 178.451 176.870 0.003 0.000 1.073 31 L CA 1.353 56.195 54.840 0.003 0.000 0.745 31 L CB -1.290 40.773 42.059 0.007 0.000 0.900 31 L HN 0.384 nan 8.230 nan 0.000 0.435 32 G N -0.650 108.153 108.800 0.006 0.000 2.661 32 G HA2 0.082 4.042 3.960 0.000 0.000 0.272 32 G HA3 0.082 4.042 3.960 0.000 0.000 0.272 32 G C -1.618 173.277 174.900 -0.008 0.000 1.296 32 G CA 0.146 45.248 45.100 0.003 0.000 0.998 32 G HN 0.392 nan 8.290 nan 0.000 0.553 33 P HA 0.051 nan 4.420 nan 0.000 0.237 33 P C 0.408 177.696 177.300 -0.020 0.000 1.178 33 P CA 1.030 64.115 63.100 -0.025 0.000 0.766 33 P CB 0.379 32.053 31.700 -0.044 0.000 0.876 34 K N 0.458 120.851 120.400 -0.013 0.000 3.237 34 K HA 0.328 4.648 4.320 0.000 0.000 0.197 34 K C 0.726 177.325 176.600 -0.001 0.000 1.133 34 K CA -0.420 55.863 56.287 -0.008 0.000 0.944 34 K CB 0.845 33.341 32.500 -0.006 0.000 0.952 34 K HN -0.009 nan 8.250 nan 0.000 0.515 35 G N 0.878 109.677 108.800 -0.002 0.000 2.636 35 G HA2 0.112 4.072 3.960 0.000 0.000 0.246 35 G HA3 0.112 4.072 3.960 0.000 0.000 0.246 35 G C 0.103 175.004 174.900 0.001 0.000 1.216 35 G CA -0.461 44.639 45.100 0.000 0.000 0.854 35 G HN 0.176 nan 8.290 nan 0.000 0.572 36 R N -0.136 120.365 120.500 0.002 0.000 2.607 36 R HA 0.280 4.620 4.340 0.000 0.000 0.261 36 R C 0.132 176.432 176.300 0.000 0.000 1.051 36 R CA -0.715 55.386 56.100 0.001 0.000 1.110 36 R CB 0.470 30.772 30.300 0.003 0.000 1.158 36 R HN 0.648 nan 8.270 nan 0.000 0.543 37 N N 0.015 118.715 118.700 0.000 0.000 2.487 37 N HA 0.289 5.029 4.740 0.000 0.000 0.292 37 N C -0.656 174.854 175.510 0.000 0.000 1.108 37 N CA -0.497 52.553 53.050 0.000 0.000 0.956 37 N CB 1.848 40.335 38.487 -0.000 0.000 1.176 37 N HN 0.067 nan 8.380 nan 0.000 0.484 38 V N 1.567 121.481 119.914 0.000 0.000 2.555 38 V HA 0.281 4.401 4.120 0.000 0.000 0.302 38 V C 0.092 176.186 176.094 0.000 0.000 1.038 38 V CA -0.830 61.470 62.300 0.000 0.000 0.887 38 V CB 2.047 33.870 31.823 -0.000 0.000 0.991 38 V HN 0.350 nan 8.190 nan 0.000 0.434 39 V N 5.941 125.855 119.914 0.000 0.000 2.394 39 V HA 0.422 4.542 4.120 0.000 0.000 0.282 39 V C -0.532 175.562 176.094 0.000 0.000 1.031 39 V CA -0.521 61.779 62.300 0.001 0.000 0.881 39 V CB 1.421 33.244 31.823 0.000 0.000 0.982 39 V HN 0.497 nan 8.190 nan 0.000 0.451 40 L N 4.302 125.526 121.223 0.002 0.000 2.318 40 L HA 0.491 4.831 4.340 0.000 0.000 0.277 40 L C 0.011 176.883 176.870 0.004 0.000 1.008 40 L CA -0.375 54.466 54.840 0.002 0.000 0.846 40 L CB 0.977 43.038 42.059 0.003 0.000 1.220 40 L HN 0.581 nan 8.230 nan 0.000 0.423 41 D N 3.192 123.593 120.400 0.001 0.000 2.419 41 D HA 0.129 4.769 4.640 0.000 0.000 0.236 41 D C -0.130 176.174 176.300 0.007 0.000 1.165 41 D CA 0.565 54.565 54.000 -0.001 0.000 0.882 41 D CB 0.817 41.612 40.800 -0.010 0.000 1.201 41 D HN 0.249 nan 8.370 nan 0.000 0.443 42 K N 1.382 121.789 120.400 0.013 0.000 2.565 42 K HA 0.188 4.508 4.320 0.000 0.000 0.249 42 K C 0.758 177.378 176.600 0.034 0.000 0.958 42 K CA -0.480 55.829 56.287 0.037 0.000 0.806 42 K CB 1.238 33.770 32.500 0.052 0.000 1.194 42 K HN 0.382 nan 8.250 nan 0.000 0.434 43 S N 2.888 118.606 115.700 0.031 0.000 2.401 43 S HA -0.179 4.291 4.470 0.000 0.000 0.236 43 S C 0.657 175.133 174.600 -0.206 0.000 1.058 43 S CA 1.522 59.648 58.200 -0.123 0.000 1.151 43 S CB -0.366 62.728 63.200 -0.176 0.000 1.049 43 S HN 0.472 nan 8.310 nan 0.000 0.432 44 F N 1.139 121.088 119.950 -0.002 0.000 2.397 44 F HA 0.617 5.144 4.527 0.000 0.000 0.331 44 F C 1.226 177.025 175.800 -0.002 0.000 1.090 44 F CA -0.168 57.831 58.000 -0.002 0.000 1.065 44 F CB 0.344 39.343 39.000 -0.001 0.000 1.184 44 F HN 0.498 nan 8.300 nan 0.000 0.499 45 G N 0.494 109.391 108.800 0.162 0.000 2.693 45 G HA2 0.194 4.154 3.960 0.000 0.000 0.226 45 G HA3 0.194 4.154 3.960 0.000 0.000 0.226 45 G C -0.651 174.281 174.900 0.053 0.000 1.354 45 G CA -0.694 44.462 45.100 0.094 0.000 0.873 45 G HN 1.167 nan 8.290 nan 0.000 0.562 46 A N 1.075 123.919 122.820 0.039 0.000 2.351 46 A HA 0.786 5.106 4.320 0.000 0.000 0.257 46 A C -0.719 176.878 177.584 0.023 0.000 1.087 46 A CA 0.002 52.054 52.037 0.024 0.000 0.798 46 A CB -0.058 18.953 19.000 0.019 0.000 1.033 46 A HN 0.941 nan 8.150 nan 0.000 0.488 47 P HA 0.251 nan 4.420 nan 0.000 0.274 47 P C -0.376 176.931 177.300 0.012 0.000 1.260 47 P CA -0.065 63.042 63.100 0.012 0.000 0.793 47 P CB 0.340 32.043 31.700 0.005 0.000 1.048 48 T N 0.809 115.370 114.554 0.010 0.000 2.770 48 T HA 0.504 4.854 4.350 0.000 0.000 0.283 48 T C 0.129 174.832 174.700 0.005 0.000 0.988 48 T CA -0.346 61.760 62.100 0.009 0.000 0.957 48 T CB -0.110 68.764 68.868 0.010 0.000 0.930 48 T HN 0.158 nan 8.240 nan 0.000 0.443 49 I N 2.997 123.569 120.570 0.004 0.000 2.331 49 I HA 0.534 4.704 4.170 0.000 0.000 0.292 49 I C 0.527 176.645 176.117 0.002 0.000 0.998 49 I CA -0.481 60.821 61.300 0.002 0.000 1.267 49 I CB 1.611 39.612 38.000 0.002 0.000 1.386 49 I HN 0.439 nan 8.210 nan 0.000 0.476 50 T N 4.461 119.016 114.554 0.001 0.000 2.889 50 T HA 0.342 4.692 4.350 0.000 0.000 0.315 50 T C -0.109 174.590 174.700 -0.001 0.000 1.291 50 T CA -0.601 61.499 62.100 -0.000 0.000 1.028 50 T CB 1.674 70.541 68.868 0.000 0.000 1.235 50 T HN 0.674 nan 8.240 nan 0.000 0.491 51 K N 1.471 121.870 120.400 -0.002 0.000 2.438 51 K HA 0.191 4.511 4.320 0.000 0.000 0.205 51 K C -0.581 176.017 176.600 -0.003 0.000 1.033 51 K CA -0.249 56.036 56.287 -0.002 0.000 1.089 51 K CB 0.520 33.018 32.500 -0.003 0.000 0.857 51 K HN 0.390 nan 8.250 nan 0.000 0.522 52 D N 0.194 120.592 120.400 -0.004 0.000 2.443 52 D HA 0.108 4.748 4.640 0.000 0.000 0.221 52 D C 1.112 177.408 176.300 -0.006 0.000 1.097 52 D CA -0.294 53.703 54.000 -0.005 0.000 0.865 52 D CB 1.221 42.019 40.800 -0.004 0.000 1.034 52 D HN 0.216 nan 8.370 nan 0.000 0.511 53 G N 2.463 111.258 108.800 -0.007 0.000 2.475 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 53 G C 1.507 176.400 174.900 -0.012 0.000 1.125 53 G CA 0.742 45.837 45.100 -0.008 0.000 0.755 53 G HN 0.477 nan 8.290 nan 0.000 0.565 54 V N 0.650 120.556 119.914 -0.014 0.000 2.358 54 V HA -0.162 3.958 4.120 0.000 0.000 0.246 54 V C 3.086 179.171 176.094 -0.014 0.000 1.047 54 V CA 2.180 64.469 62.300 -0.018 0.000 1.035 54 V CB -0.387 31.424 31.823 -0.020 0.000 0.658 54 V HN 0.381 nan 8.190 nan 0.000 0.452 55 S N -0.223 115.471 115.700 -0.010 0.000 2.356 55 S HA -0.176 4.294 4.470 0.000 0.000 0.223 55 S C 1.998 176.594 174.600 -0.006 0.000 1.032 55 S CA 1.606 59.801 58.200 -0.007 0.000 1.005 55 S CB -0.209 62.989 63.200 -0.004 0.000 0.867 55 S HN 0.374 nan 8.310 nan 0.000 0.449 56 V N 2.204 122.114 119.914 -0.006 0.000 2.233 56 V HA -0.250 3.871 4.120 0.000 0.000 0.247 56 V C 2.683 178.773 176.094 -0.007 0.000 1.050 56 V CA 1.806 64.103 62.300 -0.005 0.000 1.010 56 V CB -1.423 30.398 31.823 -0.004 0.000 0.637 56 V HN 0.544 nan 8.190 nan 0.000 0.444 57 A N 0.319 123.134 122.820 -0.009 0.000 1.896 57 A HA -0.392 3.928 4.320 0.000 0.000 0.220 57 A C 2.376 179.953 177.584 -0.012 0.000 1.206 57 A CA 2.895 54.925 52.037 -0.011 0.000 0.647 57 A CB -0.809 18.182 19.000 -0.016 0.000 0.828 57 A HN 0.553 nan 8.150 nan 0.000 0.455 58 R N -0.819 119.674 120.500 -0.013 0.000 2.117 58 R HA -0.219 4.121 4.340 0.000 0.000 0.243 58 R C 1.771 178.064 176.300 -0.011 0.000 1.143 58 R CA 2.002 58.093 56.100 -0.014 0.000 0.968 58 R CB -0.217 30.075 30.300 -0.013 0.000 0.863 58 R HN 0.462 nan 8.270 nan 0.000 0.444 59 E N -0.041 120.154 120.200 -0.008 0.000 2.371 59 E HA 0.060 4.410 4.350 0.000 0.000 0.194 59 E C -0.134 176.462 176.600 -0.006 0.000 1.012 59 E CA 0.202 56.599 56.400 -0.006 0.000 0.860 59 E CB 0.193 29.891 29.700 -0.004 0.000 0.811 59 E HN 0.222 nan 8.360 nan 0.000 0.502 60 I N 2.072 122.638 120.570 -0.006 0.000 2.452 60 I HA 0.134 4.304 4.170 0.000 0.000 0.287 60 I C 0.205 176.319 176.117 -0.005 0.000 1.079 60 I CA 0.304 61.602 61.300 -0.005 0.000 1.387 60 I CB 0.059 38.057 38.000 -0.003 0.000 1.404 60 I HN 0.051 nan 8.210 nan 0.000 0.522 61 E N 7.576 127.774 120.200 -0.004 0.000 2.311 61 E HA 0.483 4.833 4.350 0.000 0.000 0.281 61 E C -1.866 174.732 176.600 -0.003 0.000 0.905 61 E CA -0.593 55.803 56.400 -0.006 0.000 0.778 61 E CB 1.660 31.355 29.700 -0.009 0.000 1.240 61 E HN 0.451 nan 8.360 nan 0.000 0.410 62 L N 3.224 124.447 121.223 -0.000 0.000 2.358 62 L HA 0.437 4.777 4.340 0.000 0.000 0.268 62 L C 1.514 178.386 176.870 0.004 0.000 1.032 62 L CA -0.606 54.237 54.840 0.005 0.000 0.805 62 L CB 1.273 43.341 42.059 0.014 0.000 1.253 62 L HN 0.733 nan 8.230 nan 0.000 0.452 63 E N 0.169 120.374 120.200 0.008 0.000 2.051 63 E HA -0.147 4.203 4.350 0.000 0.000 0.189 63 E C 0.397 177.004 176.600 0.013 0.000 0.979 63 E CA 0.366 56.770 56.400 0.006 0.000 0.803 63 E CB 0.281 29.986 29.700 0.009 0.000 0.761 63 E HN 0.635 nan 8.360 nan 0.000 0.451 64 D N 1.781 122.201 120.400 0.033 0.000 2.363 64 D HA -0.034 4.606 4.640 0.000 0.000 0.263 64 D C -0.466 175.868 176.300 0.057 0.000 1.258 64 D CA 0.119 54.159 54.000 0.067 0.000 0.907 64 D CB 0.526 41.379 40.800 0.089 0.000 1.107 64 D HN 0.088 nan 8.370 nan 0.000 0.495 65 K N 2.939 123.340 120.400 0.001 0.000 2.285 65 K HA 0.038 4.358 4.320 0.000 0.000 0.255 65 K C 0.700 177.293 176.600 -0.012 0.000 1.000 65 K CA -0.394 55.825 56.287 -0.114 0.000 0.887 65 K CB 0.687 33.014 32.500 -0.289 0.000 0.997 65 K HN 0.408 nan 8.250 nan 0.000 0.510 66 F N -1.271 118.668 119.950 -0.020 0.000 2.529 66 F HA -0.363 4.164 4.527 0.000 0.000 0.744 66 F C 2.010 177.801 175.800 -0.015 0.000 0.485 66 F CA 1.825 59.812 58.000 -0.022 0.000 0.764 66 F CB -1.404 37.583 39.000 -0.023 0.000 1.616 66 F HN 0.761 nan 8.300 nan 0.000 0.276 67 E N 0.252 120.590 120.200 0.230 0.000 2.086 67 E HA -0.310 4.040 4.350 0.000 0.000 0.200 67 E C 1.635 178.277 176.600 0.070 0.000 1.012 67 E CA 1.889 58.355 56.400 0.111 0.000 0.812 67 E CB -0.356 29.396 29.700 0.086 0.000 0.743 67 E HN 0.479 nan 8.360 nan 0.000 0.453 68 N N -0.104 118.627 118.700 0.052 0.000 2.069 68 N HA -0.176 4.564 4.740 0.000 0.000 0.191 68 N C 1.756 177.274 175.510 0.013 0.000 1.031 68 N CA 1.598 54.658 53.050 0.017 0.000 0.852 68 N CB -0.024 38.459 38.487 -0.008 0.000 1.018 68 N HN 0.121 nan 8.380 nan 0.000 0.423 69 M N -0.636 118.973 119.600 0.015 0.000 2.108 69 M HA -0.067 4.413 4.480 0.000 0.000 0.261 69 M C 2.229 178.546 176.300 0.028 0.000 1.066 69 M CA 1.599 56.906 55.300 0.011 0.000 1.107 69 M CB -0.736 31.872 32.600 0.012 0.000 1.356 69 M HN 0.326 nan 8.290 nan 0.000 0.406 70 G N 0.377 109.206 108.800 0.048 0.000 2.514 70 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 70 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 70 G C 1.627 176.542 174.900 0.025 0.000 1.198 70 G CA 1.349 46.473 45.100 0.040 0.000 0.780 70 G HN 0.552 nan 8.290 nan 0.000 0.565 71 A N -0.390 122.442 122.820 0.021 0.000 1.877 71 A HA -0.065 4.255 4.320 0.000 0.000 0.216 71 A C 2.418 180.006 177.584 0.005 0.000 1.186 71 A CA 2.079 54.123 52.037 0.012 0.000 0.620 71 A CB -0.429 18.576 19.000 0.010 0.000 0.822 71 A HN 0.322 nan 8.150 nan 0.000 0.443 72 Q N -0.665 119.137 119.800 0.003 0.000 2.170 72 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 72 Q C 2.095 178.094 176.000 -0.002 0.000 0.976 72 Q CA 1.624 57.425 55.803 -0.004 0.000 0.858 72 Q CB -0.531 28.201 28.738 -0.009 0.000 0.907 72 Q HN 0.788 nan 8.270 nan 0.000 0.433 73 M N -0.614 118.989 119.600 0.006 0.000 2.067 73 M HA -0.160 4.320 4.480 0.000 0.000 0.260 73 M C 2.259 178.565 176.300 0.011 0.000 1.069 73 M CA 1.212 56.519 55.300 0.011 0.000 1.117 73 M CB -0.328 32.284 32.600 0.020 0.000 1.334 73 M HN -0.036 nan 8.290 nan 0.000 0.407 74 V N 0.362 120.283 119.914 0.011 0.000 2.261 74 V HA -0.292 3.828 4.120 0.000 0.000 0.246 74 V C 2.191 178.281 176.094 -0.007 0.000 1.047 74 V CA 1.832 64.138 62.300 0.010 0.000 1.015 74 V CB -0.756 31.074 31.823 0.012 0.000 0.642 74 V HN 0.426 nan 8.190 nan 0.000 0.446 75 K N -0.282 120.111 120.400 -0.012 0.000 2.077 75 K HA -0.314 4.006 4.320 0.000 0.000 0.213 75 K C 2.287 178.863 176.600 -0.040 0.000 1.051 75 K CA 2.270 58.542 56.287 -0.024 0.000 0.929 75 K CB -0.275 32.213 32.500 -0.019 0.000 0.715 75 K HN 0.533 nan 8.250 nan 0.000 0.451 76 E N 0.326 120.507 120.200 -0.032 0.000 2.051 76 E HA -0.180 4.170 4.350 0.000 0.000 0.192 76 E C 1.996 178.548 176.600 -0.079 0.000 0.991 76 E CA 1.166 57.540 56.400 -0.042 0.000 0.799 76 E CB 0.113 29.801 29.700 -0.020 0.000 0.748 76 E HN 0.106 nan 8.360 nan 0.000 0.449 77 V N 0.381 120.257 119.914 -0.063 0.000 2.488 77 V HA -0.090 4.030 4.120 0.000 0.000 0.246 77 V C 2.162 178.110 176.094 -0.243 0.000 1.046 77 V CA 1.546 63.789 62.300 -0.094 0.000 1.053 77 V CB -0.014 31.846 31.823 0.062 0.000 0.679 77 V HN 0.390 nan 8.190 nan 0.000 0.458 78 A N -0.777 121.964 122.820 -0.132 0.000 1.969 78 A HA -0.166 4.154 4.320 0.000 0.000 0.218 78 A C 2.527 180.004 177.584 -0.179 0.000 1.169 78 A CA 1.943 53.903 52.037 -0.130 0.000 0.635 78 A CB -0.648 18.317 19.000 -0.058 0.000 0.810 78 A HN 0.606 nan 8.150 nan 0.000 0.445 79 S N -0.183 115.418 115.700 -0.166 0.000 2.387 79 S HA -0.137 4.333 4.470 0.000 0.000 0.226 79 S C 1.929 176.397 174.600 -0.220 0.000 1.026 79 S CA 1.405 59.514 58.200 -0.152 0.000 0.972 79 S CB -0.328 62.812 63.200 -0.101 0.000 0.814 79 S HN 0.573 nan 8.310 nan 0.000 0.477 80 K N 1.155 121.352 120.400 -0.337 0.000 2.097 80 K HA -0.012 4.308 4.320 0.000 0.000 0.206 80 K C 2.498 178.730 176.600 -0.613 0.000 1.049 80 K CA 1.118 57.125 56.287 -0.467 0.000 0.933 80 K CB -0.570 31.552 32.500 -0.631 0.000 0.717 80 K HN 0.495 nan 8.250 nan 0.000 0.442 81 A N 2.592 124.947 122.820 -0.775 0.000 1.859 81 A HA -0.273 4.047 4.320 0.000 0.000 0.217 81 A C 2.083 179.564 177.584 -0.172 0.000 1.198 81 A CA 1.965 53.772 52.037 -0.382 0.000 0.629 81 A CB -0.880 18.016 19.000 -0.172 0.000 0.830 81 A HN 0.354 nan 8.150 nan 0.000 0.446 82 N N -0.073 118.523 118.700 -0.173 0.000 2.149 82 N HA -0.202 4.538 4.740 0.000 0.000 0.188 82 N C 1.185 176.607 175.510 -0.147 0.000 1.019 82 N CA 1.839 54.803 53.050 -0.144 0.000 0.857 82 N CB -0.410 37.999 38.487 -0.130 0.000 0.997 82 N HN 0.411 nan 8.380 nan 0.000 0.426 83 D N 0.233 120.550 120.400 -0.139 0.000 2.123 83 D HA -0.083 4.557 4.640 0.000 0.000 0.196 83 D C 1.479 177.748 176.300 -0.052 0.000 0.992 83 D CA 1.287 55.232 54.000 -0.091 0.000 0.833 83 D CB -0.169 40.579 40.800 -0.085 0.000 0.954 83 D HN 0.433 nan 8.370 nan 0.000 0.455 84 A N -0.472 122.328 122.820 -0.033 0.000 2.147 84 A HA 0.421 4.741 4.320 0.000 0.000 0.211 84 A C 1.862 179.459 177.584 0.023 0.000 1.160 84 A CA 1.183 53.239 52.037 0.031 0.000 0.781 84 A CB 0.335 19.404 19.000 0.115 0.000 0.842 84 A HN 0.210 nan 8.150 nan 0.000 0.475 85 A N -2.673 120.135 122.820 -0.021 0.000 2.026 85 A HA 0.491 4.811 4.320 0.000 0.000 0.198 85 A C 1.635 179.166 177.584 -0.089 0.000 1.390 85 A CA 1.184 53.208 52.037 -0.022 0.000 0.915 85 A CB 0.013 19.015 19.000 0.002 0.000 0.974 85 A HN 1.667 nan 8.150 nan 0.000 0.477 86 G N -1.461 107.215 108.800 -0.207 0.000 2.192 86 G HA2 -0.018 3.942 3.960 0.000 0.000 0.193 86 G HA3 -0.018 3.942 3.960 0.000 0.000 0.193 86 G C -0.318 174.426 174.900 -0.261 0.000 0.999 86 G CA 0.403 45.249 45.100 -0.423 0.000 0.659 86 G HN 0.722 nan 8.290 nan 0.000 0.503 87 D N -2.513 117.800 120.400 -0.146 0.000 2.764 87 D HA 0.540 5.180 4.640 0.000 0.000 0.293 87 D C 0.984 177.249 176.300 -0.060 0.000 1.287 87 D CA 1.128 55.076 54.000 -0.087 0.000 0.768 87 D CB 0.644 41.412 40.800 -0.053 0.000 1.288 87 D HN 1.325 nan 8.370 nan 0.000 0.426 88 G N -0.451 108.325 108.800 -0.040 0.000 2.238 88 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 88 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 88 G C 1.144 176.028 174.900 -0.027 0.000 0.996 88 G CA 1.172 46.259 45.100 -0.021 0.000 0.632 88 G HN 0.627 nan 8.290 nan 0.000 0.503 89 T N 1.080 115.605 114.554 -0.048 0.000 2.616 89 T HA -0.323 4.027 4.350 0.000 0.000 0.261 89 T C 2.315 176.997 174.700 -0.030 0.000 1.105 89 T CA 2.996 65.066 62.100 -0.051 0.000 1.159 89 T CB -1.150 67.686 68.868 -0.054 0.000 0.856 89 T HN 0.598 nan 8.240 nan 0.000 0.449 90 T N 1.371 115.913 114.554 -0.021 0.000 2.737 90 T HA -0.086 4.264 4.350 0.000 0.000 0.265 90 T C 2.352 177.050 174.700 -0.003 0.000 1.038 90 T CA 1.631 63.725 62.100 -0.011 0.000 1.144 90 T CB -0.828 68.035 68.868 -0.008 0.000 0.866 90 T HN 0.452 nan 8.240 nan 0.000 0.434 91 T N 2.088 116.642 114.554 -0.000 0.000 2.684 91 T HA -0.086 4.264 4.350 0.000 0.000 0.267 91 T C 2.407 177.116 174.700 0.015 0.000 1.036 91 T CA 1.332 63.437 62.100 0.009 0.000 1.148 91 T CB -0.666 68.209 68.868 0.011 0.000 0.863 91 T HN 0.438 nan 8.240 nan 0.000 0.436 92 A N 1.223 124.052 122.820 0.015 0.000 1.873 92 A HA -0.202 4.118 4.320 0.000 0.000 0.218 92 A C 2.560 180.158 177.584 0.023 0.000 1.193 92 A CA 2.493 54.547 52.037 0.029 0.000 0.629 92 A CB -1.456 17.558 19.000 0.023 0.000 0.826 92 A HN 0.504 nan 8.150 nan 0.000 0.447 93 T N -0.270 114.289 114.554 0.008 0.000 2.665 93 T HA -0.160 4.190 4.350 0.000 0.000 0.268 93 T C 1.865 176.573 174.700 0.012 0.000 1.035 93 T CA 1.744 63.849 62.100 0.008 0.000 1.151 93 T CB -0.584 68.284 68.868 -0.001 0.000 0.862 93 T HN 0.173 nan 8.240 nan 0.000 0.438 94 V N 1.219 121.139 119.914 0.011 0.000 2.392 94 V HA -0.128 3.992 4.120 0.000 0.000 0.249 94 V C 2.438 178.542 176.094 0.016 0.000 1.059 94 V CA 1.507 63.815 62.300 0.013 0.000 1.051 94 V CB -0.631 31.200 31.823 0.012 0.000 0.658 94 V HN 0.419 nan 8.190 nan 0.000 0.455 95 L N -0.276 120.959 121.223 0.020 0.000 2.095 95 L HA -0.041 4.299 4.340 0.000 0.000 0.204 95 L C 2.720 179.604 176.870 0.024 0.000 1.080 95 L CA 1.258 56.112 54.840 0.023 0.000 0.759 95 L CB -0.742 41.334 42.059 0.029 0.000 0.914 95 L HN 0.323 nan 8.230 nan 0.000 0.439 96 A N -0.366 122.470 122.820 0.028 0.000 1.917 96 A HA -0.319 4.001 4.320 0.000 0.000 0.219 96 A C 2.264 179.862 177.584 0.022 0.000 1.182 96 A CA 2.109 54.163 52.037 0.029 0.000 0.633 96 A CB -0.661 18.358 19.000 0.031 0.000 0.819 96 A HN 0.507 nan 8.150 nan 0.000 0.448 97 Q N -0.609 119.202 119.800 0.018 0.000 2.061 97 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 97 Q C 2.231 178.240 176.000 0.014 0.000 0.984 97 Q CA 1.762 57.574 55.803 0.015 0.000 0.846 97 Q CB -0.371 28.374 28.738 0.013 0.000 0.902 97 Q HN 0.606 nan 8.270 nan 0.000 0.421 98 A N 0.605 123.434 122.820 0.015 0.000 1.908 98 A HA -0.186 4.134 4.320 0.000 0.000 0.218 98 A C 1.950 179.542 177.584 0.013 0.000 1.181 98 A CA 1.602 53.647 52.037 0.013 0.000 0.627 98 A CB -0.613 18.395 19.000 0.014 0.000 0.818 98 A HN 0.482 nan 8.150 nan 0.000 0.445 99 I N -0.542 120.037 120.570 0.015 0.000 2.277 99 I HA -0.168 4.002 4.170 0.000 0.000 0.243 99 I C 2.259 178.384 176.117 0.014 0.000 1.094 99 I CA 1.031 62.340 61.300 0.014 0.000 1.393 99 I CB -0.339 37.671 38.000 0.016 0.000 1.078 99 I HN 0.250 nan 8.210 nan 0.000 0.417 100 I N 0.509 121.088 120.570 0.015 0.000 2.208 100 I HA -0.286 3.884 4.170 0.000 0.000 0.245 100 I C 2.565 178.690 176.117 0.012 0.000 1.097 100 I CA 1.565 62.874 61.300 0.015 0.000 1.363 100 I CB -0.754 37.256 38.000 0.017 0.000 1.051 100 I HN 0.270 nan 8.210 nan 0.000 0.413 101 T N 0.210 114.771 114.554 0.011 0.000 2.622 101 T HA -0.182 4.168 4.350 0.000 0.000 0.266 101 T C 1.866 176.570 174.700 0.008 0.000 1.047 101 T CA 1.403 63.509 62.100 0.009 0.000 1.159 101 T CB -0.170 68.703 68.868 0.009 0.000 0.863 101 T HN 0.297 nan 8.240 nan 0.000 0.422 102 E N 0.416 120.621 120.200 0.008 0.000 2.112 102 E HA 0.037 4.387 4.350 0.000 0.000 0.190 102 E C 2.578 179.183 176.600 0.007 0.000 0.979 102 E CA 0.867 57.271 56.400 0.007 0.000 0.814 102 E CB -0.696 29.009 29.700 0.007 0.000 0.762 102 E HN 0.545 nan 8.360 nan 0.000 0.460 103 G N 1.109 109.914 108.800 0.008 0.000 2.418 103 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 103 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 103 G C 1.519 176.424 174.900 0.008 0.000 1.158 103 G CA 0.318 45.423 45.100 0.008 0.000 0.771 103 G HN 0.157 nan 8.290 nan 0.000 0.545 104 L N 0.274 121.502 121.223 0.008 0.000 2.217 104 L HA 0.205 4.545 4.340 0.000 0.000 0.211 104 L C 2.652 179.525 176.870 0.006 0.000 1.107 104 L CA 1.270 56.114 54.840 0.008 0.000 0.783 104 L CB -0.473 41.591 42.059 0.008 0.000 0.919 104 L HN 0.157 nan 8.230 nan 0.000 0.442 105 K N -1.068 119.335 120.400 0.005 0.000 2.025 105 K HA -0.093 4.227 4.320 0.000 0.000 0.207 105 K C 2.132 178.734 176.600 0.004 0.000 1.049 105 K CA 1.242 57.531 56.287 0.004 0.000 0.933 105 K CB -0.239 32.263 32.500 0.003 0.000 0.714 105 K HN 0.311 nan 8.250 nan 0.000 0.438 106 A N 1.184 124.006 122.820 0.004 0.000 1.892 106 A HA -0.196 4.124 4.320 0.000 0.000 0.218 106 A C 2.338 179.925 177.584 0.004 0.000 1.188 106 A CA 2.192 54.231 52.037 0.004 0.000 0.631 106 A CB -1.145 17.858 19.000 0.005 0.000 0.822 106 A HN 0.270 nan 8.150 nan 0.000 0.447 107 V N -1.777 118.140 119.914 0.005 0.000 2.407 107 V HA -0.071 4.049 4.120 0.000 0.000 0.248 107 V C 2.400 178.497 176.094 0.005 0.000 1.055 107 V CA 2.385 64.688 62.300 0.006 0.000 1.049 107 V CB -1.083 30.745 31.823 0.009 0.000 0.662 107 V HN 0.617 nan 8.190 nan 0.000 0.455 108 A N -0.168 122.655 122.820 0.004 0.000 2.119 108 A HA 0.446 4.766 4.320 0.000 0.000 0.216 108 A C 2.327 179.911 177.584 0.001 0.000 1.152 108 A CA 1.362 53.400 52.037 0.002 0.000 0.708 108 A CB -0.688 18.313 19.000 0.001 0.000 0.805 108 A HN 1.042 nan 8.150 nan 0.000 0.460 109 A N -1.587 121.234 122.820 0.002 0.000 2.123 109 A HA 0.414 4.734 4.320 0.000 0.000 0.214 109 A C 1.644 179.228 177.584 0.001 0.000 1.152 109 A CA 1.272 53.310 52.037 0.001 0.000 0.728 109 A CB -0.494 18.507 19.000 0.001 0.000 0.814 109 A HN 1.744 nan 8.150 nan 0.000 0.464 110 G N -1.674 107.126 108.800 0.002 0.000 2.151 110 G HA2 -0.142 3.818 3.960 0.000 0.000 0.156 110 G HA3 -0.142 3.818 3.960 0.000 0.000 0.156 110 G C -0.008 174.894 174.900 0.002 0.000 1.017 110 G CA 0.072 45.173 45.100 0.001 0.000 0.686 110 G HN 0.306 nan 8.290 nan 0.000 0.503 111 M N 0.244 119.846 119.600 0.003 0.000 2.371 111 M HA 0.367 4.847 4.480 0.000 0.000 0.301 111 M C 0.615 176.917 176.300 0.004 0.000 1.173 111 M CA -0.839 54.463 55.300 0.003 0.000 1.020 111 M CB 0.662 33.264 32.600 0.003 0.000 1.490 111 M HN 0.099 nan 8.290 nan 0.000 0.485 112 N N 1.837 120.539 118.700 0.004 0.000 2.405 112 N HA 0.116 4.856 4.740 0.000 0.000 0.260 112 N C -2.114 173.400 175.510 0.006 0.000 1.152 112 N CA -1.292 51.762 53.050 0.005 0.000 0.948 112 N CB 1.049 39.539 38.487 0.004 0.000 1.111 112 N HN 0.264 nan 8.380 nan 0.000 0.485 113 P HA -0.143 nan 4.420 nan 0.000 0.216 113 P C 1.403 178.708 177.300 0.009 0.000 1.153 113 P CA 1.294 64.400 63.100 0.010 0.000 0.858 113 P CB 0.250 31.958 31.700 0.013 0.000 0.789 114 M N -0.915 118.690 119.600 0.008 0.000 2.175 114 M HA -0.112 4.368 4.480 0.000 0.000 0.264 114 M C 1.464 177.767 176.300 0.005 0.000 1.063 114 M CA 1.668 56.972 55.300 0.007 0.000 1.119 114 M CB -0.889 31.716 32.600 0.007 0.000 1.377 114 M HN -0.194 nan 8.290 nan 0.000 0.415 115 D N -0.330 120.073 120.400 0.005 0.000 2.117 115 D HA -0.106 4.534 4.640 0.000 0.000 0.198 115 D C 2.065 178.367 176.300 0.004 0.000 0.982 115 D CA 1.275 55.277 54.000 0.004 0.000 0.828 115 D CB -0.284 40.517 40.800 0.003 0.000 0.967 115 D HN 0.340 nan 8.370 nan 0.000 0.464 116 L N 0.828 122.054 121.223 0.005 0.000 2.042 116 L HA -0.201 4.139 4.340 0.000 0.000 0.210 116 L C 2.568 179.440 176.870 0.005 0.000 1.076 116 L CA 1.207 56.050 54.840 0.005 0.000 0.749 116 L CB -0.392 41.671 42.059 0.006 0.000 0.893 116 L HN 0.001 nan 8.230 nan 0.000 0.432 117 K N 0.369 120.772 120.400 0.005 0.000 2.002 117 K HA -0.241 4.079 4.320 0.000 0.000 0.209 117 K C 2.304 178.905 176.600 0.002 0.000 1.048 117 K CA 1.465 57.754 56.287 0.004 0.000 0.930 117 K CB -0.050 32.453 32.500 0.005 0.000 0.714 117 K HN 0.040 nan 8.250 nan 0.000 0.438 118 R N -0.266 120.235 120.500 0.002 0.000 2.136 118 R HA -0.188 4.152 4.340 0.000 0.000 0.242 118 R C 2.348 178.648 176.300 -0.000 0.000 1.131 118 R CA 2.154 58.254 56.100 0.000 0.000 0.937 118 R CB -0.910 29.391 30.300 0.001 0.000 0.863 118 R HN 0.482 nan 8.270 nan 0.000 0.435 119 G N 0.549 109.350 108.800 0.001 0.000 2.491 119 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 119 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 119 G C 1.446 176.347 174.900 0.001 0.000 1.180 119 G CA 1.352 46.452 45.100 0.001 0.000 0.774 119 G HN 0.308 nan 8.290 nan 0.000 0.562 120 I N 1.125 121.696 120.570 0.002 0.000 2.087 120 I HA -0.232 3.938 4.170 0.000 0.000 0.240 120 I C 2.466 178.582 176.117 -0.001 0.000 1.054 120 I CA 1.748 63.049 61.300 0.002 0.000 1.311 120 I CB -0.266 37.736 38.000 0.003 0.000 1.024 120 I HN 0.075 nan 8.210 nan 0.000 0.402 121 D N 0.498 120.896 120.400 -0.004 0.000 2.158 121 D HA -0.222 4.418 4.640 0.000 0.000 0.197 121 D C 2.077 178.372 176.300 -0.008 0.000 0.995 121 D CA 1.237 55.232 54.000 -0.008 0.000 0.846 121 D CB -0.242 40.553 40.800 -0.010 0.000 0.941 121 D HN 0.328 nan 8.370 nan 0.000 0.456 122 K N 0.492 120.889 120.400 -0.005 0.000 1.984 122 K HA -0.083 4.237 4.320 0.000 0.000 0.209 122 K C 2.109 178.707 176.600 -0.003 0.000 1.046 122 K CA 1.202 57.487 56.287 -0.004 0.000 0.934 122 K CB -0.114 32.385 32.500 -0.002 0.000 0.717 122 K HN 0.010 nan 8.250 nan 0.000 0.438 123 A N 0.686 123.505 122.820 -0.001 0.000 1.958 123 A HA -0.174 4.146 4.320 0.000 0.000 0.221 123 A C 2.223 179.807 177.584 0.000 0.000 1.178 123 A CA 1.994 54.031 52.037 0.001 0.000 0.642 123 A CB -0.723 18.279 19.000 0.003 0.000 0.816 123 A HN 0.209 nan 8.150 nan 0.000 0.453 124 V N -0.955 118.957 119.914 -0.003 0.000 2.283 124 V HA -0.193 3.927 4.120 0.000 0.000 0.243 124 V C 2.677 178.766 176.094 -0.008 0.000 1.039 124 V CA 2.335 64.631 62.300 -0.006 0.000 1.016 124 V CB -1.360 30.456 31.823 -0.011 0.000 0.650 124 V HN 0.583 nan 8.190 nan 0.000 0.449 125 T N 0.708 115.256 114.554 -0.011 0.000 2.649 125 T HA -0.303 4.047 4.350 0.000 0.000 0.268 125 T C 1.992 176.689 174.700 -0.006 0.000 1.036 125 T CA 2.098 64.191 62.100 -0.011 0.000 1.157 125 T CB -0.474 68.388 68.868 -0.010 0.000 0.861 125 T HN 0.587 nan 8.240 nan 0.000 0.445 126 A N 1.080 123.898 122.820 -0.003 0.000 1.873 126 A HA 0.254 4.574 4.320 0.000 0.000 0.215 126 A C 2.647 180.232 177.584 0.002 0.000 1.186 126 A CA 1.755 53.792 52.037 0.000 0.000 0.616 126 A CB -1.073 17.928 19.000 0.001 0.000 0.823 126 A HN 0.520 nan 8.150 nan 0.000 0.442 127 A N -0.517 122.305 122.820 0.003 0.000 1.930 127 A HA 0.039 4.359 4.320 0.000 0.000 0.217 127 A C 2.201 179.788 177.584 0.006 0.000 1.175 127 A CA 1.662 53.702 52.037 0.006 0.000 0.627 127 A CB -0.881 18.123 19.000 0.008 0.000 0.815 127 A HN 0.365 nan 8.150 nan 0.000 0.443 128 V N -0.096 119.819 119.914 0.001 0.000 2.287 128 V HA -0.271 3.849 4.120 0.000 0.000 0.248 128 V C 2.557 178.652 176.094 0.003 0.000 1.053 128 V CA 2.442 64.742 62.300 0.000 0.000 1.027 128 V CB -0.800 31.019 31.823 -0.007 0.000 0.646 128 V HN 0.585 nan 8.190 nan 0.000 0.447 129 E N 0.163 120.364 120.200 0.002 0.000 2.049 129 E HA -0.216 4.134 4.350 0.000 0.000 0.198 129 E C 2.324 178.928 176.600 0.007 0.000 1.007 129 E CA 1.474 57.876 56.400 0.004 0.000 0.809 129 E CB -0.279 29.423 29.700 0.003 0.000 0.749 129 E HN 0.533 nan 8.360 nan 0.000 0.450 130 E N -0.269 119.936 120.200 0.008 0.000 2.118 130 E HA -0.191 4.159 4.350 0.000 0.000 0.195 130 E C 2.058 178.666 176.600 0.014 0.000 0.992 130 E CA 0.634 57.041 56.400 0.011 0.000 0.804 130 E CB -0.214 29.493 29.700 0.012 0.000 0.741 130 E HN 0.184 nan 8.360 nan 0.000 0.458 131 L N 1.629 122.860 121.223 0.013 0.000 2.012 131 L HA -0.197 4.143 4.340 0.000 0.000 0.210 131 L C 2.156 179.035 176.870 0.015 0.000 1.073 131 L CA 1.729 56.578 54.840 0.015 0.000 0.748 131 L CB -0.535 41.532 42.059 0.014 0.000 0.891 131 L HN 0.033 nan 8.230 nan 0.000 0.431 132 K N -1.054 119.353 120.400 0.012 0.000 2.209 132 K HA -0.116 4.204 4.320 0.000 0.000 0.204 132 K C 1.999 178.606 176.600 0.012 0.000 1.048 132 K CA 1.251 57.545 56.287 0.011 0.000 0.940 132 K CB -0.261 32.245 32.500 0.009 0.000 0.729 132 K HN 0.352 nan 8.250 nan 0.000 0.451 133 A N 1.363 124.191 122.820 0.012 0.000 1.898 133 A HA -0.076 4.244 4.320 0.000 0.000 0.214 133 A C 2.077 179.670 177.584 0.016 0.000 1.183 133 A CA 0.702 52.746 52.037 0.013 0.000 0.622 133 A CB -0.360 18.647 19.000 0.012 0.000 0.824 133 A HN 0.192 nan 8.150 nan 0.000 0.444 134 L N 0.065 121.299 121.223 0.018 0.000 2.201 134 L HA 0.058 4.398 4.340 0.000 0.000 0.212 134 L C 1.422 178.306 176.870 0.022 0.000 1.105 134 L CA 1.059 55.912 54.840 0.023 0.000 0.775 134 L CB -0.482 41.593 42.059 0.026 0.000 0.913 134 L HN 0.267 nan 8.230 nan 0.000 0.440 135 S N -0.917 114.795 115.700 0.019 0.000 2.552 135 S HA 0.181 4.651 4.470 0.000 0.000 0.289 135 S C -0.227 174.383 174.600 0.018 0.000 1.304 135 S CA -0.499 57.712 58.200 0.018 0.000 1.063 135 S CB 0.285 63.495 63.200 0.016 0.000 0.848 135 S HN 0.053 nan 8.310 nan 0.000 0.499 136 V N 8.297 128.222 119.914 0.018 0.000 2.417 136 V HA 0.398 4.519 4.120 0.000 0.000 0.291 136 V C -2.046 174.057 176.094 0.015 0.000 1.024 136 V CA -1.857 60.453 62.300 0.016 0.000 0.861 136 V CB 1.437 33.270 31.823 0.017 0.000 0.985 136 V HN 0.766 nan 8.190 nan 0.000 0.436 137 P HA 0.145 nan 4.420 nan 0.000 0.271 137 P C -0.729 176.579 177.300 0.012 0.000 1.233 137 P CA -0.216 62.891 63.100 0.013 0.000 0.789 137 P CB 0.431 32.137 31.700 0.011 0.000 0.951 138 C N 1.638 120.945 119.300 0.012 0.000 2.547 138 C HA 0.592 5.052 4.460 0.000 0.000 0.327 138 C C 1.075 176.071 174.990 0.010 0.000 1.076 138 C CA 0.320 59.344 59.018 0.011 0.000 1.390 138 C CB -0.583 27.165 27.740 0.012 0.000 1.918 138 C HN 0.633 nan 8.230 nan 0.000 0.438 139 S N 2.939 118.644 115.700 0.009 0.000 3.056 139 S HA 0.213 4.683 4.470 0.000 0.000 0.255 139 S C 0.281 174.885 174.600 0.006 0.000 1.079 139 S CA 0.572 58.777 58.200 0.008 0.000 0.810 139 S CB -0.121 63.084 63.200 0.008 0.000 0.810 139 S HN 0.939 nan 8.310 nan 0.000 0.477 140 D N 1.249 121.653 120.400 0.006 0.000 2.358 140 D HA 0.363 5.003 4.640 0.000 0.000 0.244 140 D C 1.051 177.354 176.300 0.004 0.000 1.163 140 D CA -0.066 53.936 54.000 0.004 0.000 0.945 140 D CB 0.413 41.215 40.800 0.004 0.000 1.152 140 D HN 0.069 nan 8.370 nan 0.000 0.451 141 S N -0.291 115.411 115.700 0.003 0.000 2.380 141 S HA -0.260 4.210 4.470 0.000 0.000 0.229 141 S C 1.574 176.175 174.600 0.002 0.000 1.043 141 S CA 1.749 59.950 58.200 0.002 0.000 1.038 141 S CB -0.360 62.840 63.200 0.001 0.000 0.872 141 S HN 0.650 nan 8.310 nan 0.000 0.456 142 K N 0.891 121.292 120.400 0.002 0.000 2.020 142 K HA -0.152 4.168 4.320 0.000 0.000 0.212 142 K C 2.162 178.764 176.600 0.004 0.000 1.050 142 K CA 1.490 57.779 56.287 0.003 0.000 0.929 142 K CB -0.404 32.098 32.500 0.003 0.000 0.714 142 K HN 0.324 nan 8.250 nan 0.000 0.443 143 A N 1.129 123.952 122.820 0.005 0.000 1.930 143 A HA -0.104 4.216 4.320 0.000 0.000 0.217 143 A C 2.008 179.596 177.584 0.006 0.000 1.175 143 A CA 1.127 53.168 52.037 0.006 0.000 0.627 143 A CB -0.436 18.568 19.000 0.007 0.000 0.815 143 A HN 0.290 nan 8.150 nan 0.000 0.443 144 I N 0.291 120.864 120.570 0.005 0.000 2.099 144 I HA -0.273 3.897 4.170 0.000 0.000 0.239 144 I C 2.981 179.100 176.117 0.004 0.000 1.066 144 I CA 1.621 62.924 61.300 0.005 0.000 1.324 144 I CB -1.717 36.286 38.000 0.004 0.000 1.037 144 I HN 0.355 nan 8.210 nan 0.000 0.401 145 A N -0.085 122.736 122.820 0.002 0.000 1.940 145 A HA -0.294 4.026 4.320 0.000 0.000 0.219 145 A C 2.263 179.848 177.584 0.002 0.000 1.176 145 A CA 2.065 54.103 52.037 0.001 0.000 0.631 145 A CB -0.707 18.293 19.000 0.000 0.000 0.814 145 A HN 0.518 nan 8.150 nan 0.000 0.446 146 Q N 0.096 119.898 119.800 0.003 0.000 1.927 146 Q HA -0.186 4.154 4.340 0.000 0.000 0.210 146 Q C 2.105 178.108 176.000 0.004 0.000 1.001 146 Q CA 3.231 59.036 55.803 0.003 0.000 0.862 146 Q CB -0.785 27.956 28.738 0.004 0.000 0.934 146 Q HN 0.725 nan 8.270 nan 0.000 0.420 147 V N -0.311 119.607 119.914 0.006 0.000 2.490 147 V HA -0.098 4.022 4.120 0.000 0.000 0.250 147 V C 1.886 177.985 176.094 0.008 0.000 1.061 147 V CA 2.558 64.863 62.300 0.008 0.000 1.064 147 V CB -1.424 30.406 31.823 0.011 0.000 0.670 147 V HN 0.501 nan 8.190 nan 0.000 0.461 148 G N 0.822 109.626 108.800 0.007 0.000 2.480 148 G HA2 -0.358 3.602 3.960 0.000 0.000 0.216 148 G HA3 -0.358 3.602 3.960 0.000 0.000 0.216 148 G C 1.805 176.707 174.900 0.004 0.000 1.200 148 G CA 2.466 47.570 45.100 0.006 0.000 0.782 148 G HN 0.763 nan 8.290 nan 0.000 0.554 149 T N 0.195 114.749 114.554 0.001 0.000 2.720 149 T HA -0.103 4.247 4.350 0.000 0.000 0.268 149 T C 2.418 177.117 174.700 -0.002 0.000 1.037 149 T CA 1.478 63.577 62.100 -0.001 0.000 1.144 149 T CB -0.363 68.504 68.868 -0.002 0.000 0.864 149 T HN 0.256 nan 8.240 nan 0.000 0.444 150 I N 1.559 122.129 120.570 -0.001 0.000 2.226 150 I HA -0.119 4.051 4.170 0.000 0.000 0.245 150 I C 3.025 179.141 176.117 -0.002 0.000 1.100 150 I CA 1.407 62.705 61.300 -0.003 0.000 1.374 150 I CB -0.555 37.444 38.000 -0.003 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 S N 0.347 116.049 115.700 0.004 0.000 2.474 151 S HA 0.010 4.480 4.470 0.000 0.000 0.235 151 S C 1.709 176.314 174.600 0.008 0.000 0.997 151 S CA 1.046 59.251 58.200 0.008 0.000 0.949 151 S CB -0.145 63.065 63.200 0.017 0.000 0.766 151 S HN 0.452 nan 8.310 nan 0.000 0.517 152 A N 1.190 124.013 122.820 0.004 0.000 2.460 152 A HA 0.396 4.716 4.320 0.000 0.000 0.258 152 A C 0.506 178.089 177.584 -0.002 0.000 1.300 152 A CA -0.194 51.844 52.037 0.003 0.000 0.913 152 A CB -0.629 18.372 19.000 0.001 0.000 1.031 152 A HN 0.683 nan 8.150 nan 0.000 0.512 153 N N 0.190 118.887 118.700 -0.004 0.000 2.688 153 N HA -0.209 4.531 4.740 0.000 0.000 0.261 153 N C 0.247 175.751 175.510 -0.009 0.000 1.116 153 N CA 0.498 53.544 53.050 -0.008 0.000 0.689 153 N CB -1.012 37.470 38.487 -0.008 0.000 0.882 153 N HN 0.404 nan 8.380 nan 0.000 0.554 154 S N -1.056 114.639 115.700 -0.009 0.000 3.011 154 S HA -0.242 4.228 4.470 0.000 0.000 0.278 154 S C -0.053 174.543 174.600 -0.007 0.000 1.300 154 S CA 1.422 59.616 58.200 -0.009 0.000 1.248 154 S CB -0.688 62.505 63.200 -0.012 0.000 1.517 154 S HN 0.796 nan 8.310 nan 0.000 0.685 155 D N 1.630 122.026 120.400 -0.006 0.000 2.348 155 D HA 0.200 4.840 4.640 0.000 0.000 0.259 155 D C 1.007 177.304 176.300 -0.005 0.000 1.296 155 D CA 0.181 54.178 54.000 -0.006 0.000 0.931 155 D CB 0.421 41.218 40.800 -0.005 0.000 1.067 155 D HN 0.480 nan 8.370 nan 0.000 0.503 156 E N 1.053 121.250 120.200 -0.005 0.000 2.204 156 E HA -0.146 4.204 4.350 0.000 0.000 0.194 156 E C 1.759 178.356 176.600 -0.004 0.000 0.989 156 E CA 1.087 57.485 56.400 -0.004 0.000 0.824 156 E CB 0.320 30.017 29.700 -0.004 0.000 0.756 156 E HN 0.617 nan 8.360 nan 0.000 0.477 157 T N -2.006 112.545 114.554 -0.005 0.000 2.951 157 T HA -0.060 4.290 4.350 0.000 0.000 0.268 157 T C 1.965 176.662 174.700 -0.006 0.000 1.073 157 T CA 0.802 62.899 62.100 -0.005 0.000 1.134 157 T CB -0.213 68.651 68.868 -0.006 0.000 0.884 157 T HN -0.054 nan 8.240 nan 0.000 0.479 158 V N 1.832 121.743 119.914 -0.005 0.000 2.379 158 V HA 0.084 4.204 4.120 0.000 0.000 0.245 158 V C 3.139 179.230 176.094 -0.005 0.000 1.044 158 V CA 1.619 63.916 62.300 -0.006 0.000 1.036 158 V CB -1.538 30.282 31.823 -0.005 0.000 0.664 158 V HN 0.642 nan 8.190 nan 0.000 0.453 159 G N -0.189 108.609 108.800 -0.003 0.000 2.446 159 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 159 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 159 G C 1.633 176.531 174.900 -0.003 0.000 1.168 159 G CA 1.227 46.326 45.100 -0.002 0.000 0.771 159 G HN 0.476 nan 8.290 nan 0.000 0.551 160 K N -0.458 119.939 120.400 -0.004 0.000 2.001 160 K HA -0.091 4.229 4.320 0.000 0.000 0.214 160 K C 2.521 179.118 176.600 -0.006 0.000 1.050 160 K CA 1.308 57.592 56.287 -0.005 0.000 0.934 160 K CB -0.313 32.184 32.500 -0.005 0.000 0.718 160 K HN 0.224 nan 8.250 nan 0.000 0.443 161 L N 1.084 122.303 121.223 -0.007 0.000 2.083 161 L HA -0.160 4.180 4.340 0.000 0.000 0.209 161 L C 2.143 179.007 176.870 -0.011 0.000 1.083 161 L CA 1.415 56.249 54.840 -0.010 0.000 0.752 161 L CB -0.288 41.764 42.059 -0.011 0.000 0.899 161 L HN 0.260 nan 8.230 nan 0.000 0.433 162 I N -1.263 119.301 120.570 -0.010 0.000 2.163 162 I HA -0.280 3.890 4.170 0.000 0.000 0.240 162 I C 2.593 178.705 176.117 -0.008 0.000 1.081 162 I CA 1.167 62.460 61.300 -0.011 0.000 1.353 162 I CB -0.589 37.406 38.000 -0.009 0.000 1.054 162 I HN 0.202 nan 8.210 nan 0.000 0.407 163 A N 0.194 123.011 122.820 -0.005 0.000 1.948 163 A HA -0.278 4.042 4.320 0.000 0.000 0.220 163 A C 2.247 179.828 177.584 -0.005 0.000 1.177 163 A CA 2.028 54.062 52.037 -0.004 0.000 0.636 163 A CB -0.657 18.342 19.000 -0.002 0.000 0.815 163 A HN 0.479 nan 8.150 nan 0.000 0.449 164 E N -0.696 119.500 120.200 -0.006 0.000 2.072 164 E HA -0.037 4.313 4.350 0.000 0.000 0.190 164 E C 2.388 178.983 176.600 -0.008 0.000 0.982 164 E CA 0.757 57.153 56.400 -0.007 0.000 0.803 164 E CB -0.233 29.462 29.700 -0.007 0.000 0.755 164 E HN 0.623 nan 8.360 nan 0.000 0.453 165 A N 1.216 124.030 122.820 -0.010 0.000 1.858 165 A HA -0.218 4.102 4.320 0.000 0.000 0.216 165 A C 2.184 179.761 177.584 -0.011 0.000 1.190 165 A CA 1.576 53.605 52.037 -0.013 0.000 0.617 165 A CB -0.532 18.458 19.000 -0.017 0.000 0.827 165 A HN 0.154 nan 8.150 nan 0.000 0.443 166 M N -1.026 118.568 119.600 -0.009 0.000 2.149 166 M HA -0.189 4.291 4.480 0.000 0.000 0.261 166 M C 1.718 178.015 176.300 -0.005 0.000 1.064 166 M CA 1.998 57.294 55.300 -0.007 0.000 1.102 166 M CB -0.742 31.855 32.600 -0.004 0.000 1.369 166 M HN 0.415 nan 8.290 nan 0.000 0.408 167 D N 0.410 120.807 120.400 -0.005 0.000 2.309 167 D HA -0.098 4.542 4.640 0.000 0.000 0.212 167 D C 1.955 178.252 176.300 -0.005 0.000 0.968 167 D CA 0.978 54.976 54.000 -0.004 0.000 0.882 167 D CB 0.295 41.093 40.800 -0.004 0.000 0.918 167 D HN 0.229 nan 8.370 nan 0.000 0.503 168 K N -0.956 119.440 120.400 -0.006 0.000 2.240 168 K HA 0.120 4.440 4.320 0.000 0.000 0.202 168 K C 1.305 177.901 176.600 -0.007 0.000 1.053 168 K CA 0.247 56.530 56.287 -0.007 0.000 0.973 168 K CB 0.563 33.058 32.500 -0.008 0.000 0.924 168 K HN 0.006 nan 8.250 nan 0.000 0.477 169 V N 0.304 120.214 119.914 -0.008 0.000 3.528 169 V HA 0.254 4.374 4.120 0.000 0.000 0.294 169 V C -0.021 176.070 176.094 -0.006 0.000 1.404 169 V CA 0.787 63.082 62.300 -0.007 0.000 1.065 169 V CB 0.460 32.277 31.823 -0.010 0.000 0.904 169 V HN 0.561 nan 8.190 nan 0.000 0.435 170 G N 0.553 109.350 108.800 -0.005 0.000 2.541 170 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 170 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 170 G C -0.054 174.845 174.900 -0.002 0.000 1.286 170 G CA -0.035 45.064 45.100 -0.003 0.000 0.894 170 G HN 0.224 nan 8.290 nan 0.000 0.575 171 K N -0.179 120.221 120.400 0.000 0.000 2.283 171 K HA 0.036 4.356 4.320 0.000 0.000 0.202 171 K C 2.112 178.714 176.600 0.003 0.000 1.048 171 K CA 1.761 58.049 56.287 0.002 0.000 0.948 171 K CB 0.059 32.562 32.500 0.005 0.000 0.742 171 K HN 0.405 nan 8.250 nan 0.000 0.458 172 E N 0.148 120.349 120.200 0.002 0.000 2.166 172 E HA 0.061 4.411 4.350 0.000 0.000 0.192 172 E C 0.692 177.291 176.600 -0.001 0.000 0.967 172 E CA 0.278 56.680 56.400 0.003 0.000 0.840 172 E CB -0.106 29.596 29.700 0.005 0.000 0.795 172 E HN 0.285 nan 8.360 nan 0.000 0.470 173 G N 0.697 109.495 108.800 -0.004 0.000 2.460 173 G HA2 0.045 4.005 3.960 0.000 0.000 0.230 173 G HA3 0.045 4.005 3.960 0.000 0.000 0.230 173 G C -0.071 174.821 174.900 -0.013 0.000 1.248 173 G CA -0.307 44.788 45.100 -0.007 0.000 0.863 173 G HN 0.049 nan 8.290 nan 0.000 0.549 174 V N 2.973 122.877 119.914 -0.016 0.000 2.439 174 V HA 0.213 4.333 4.120 0.000 0.000 0.271 174 V C 0.435 176.510 176.094 -0.032 0.000 1.040 174 V CA 0.123 62.407 62.300 -0.027 0.000 1.002 174 V CB 0.430 32.236 31.823 -0.029 0.000 1.000 174 V HN 0.476 nan 8.190 nan 0.000 0.477 175 I N 5.297 125.843 120.570 -0.040 0.000 2.389 175 I HA 0.498 4.668 4.170 0.000 0.000 0.288 175 I C 0.481 176.563 176.117 -0.057 0.000 0.999 175 I CA -0.058 61.216 61.300 -0.043 0.000 1.129 175 I CB 1.944 39.920 38.000 -0.040 0.000 1.288 175 I HN 0.721 nan 8.210 nan 0.000 0.444 176 T N 2.669 117.192 114.554 -0.052 0.000 2.950 176 T HA 0.820 5.170 4.350 0.000 0.000 0.288 176 T C -0.440 174.231 174.700 -0.049 0.000 1.035 176 T CA -0.868 61.197 62.100 -0.057 0.000 1.028 176 T CB 2.041 70.877 68.868 -0.054 0.000 1.109 176 T HN 0.168 nan 8.240 nan 0.000 0.514 177 V N 1.160 121.045 119.914 -0.049 0.000 2.487 177 V HA 0.554 4.674 4.120 0.000 0.000 0.298 177 V C -0.264 175.810 176.094 -0.033 0.000 1.028 177 V CA -0.756 61.521 62.300 -0.040 0.000 0.860 177 V CB 1.398 33.196 31.823 -0.042 0.000 0.991 177 V HN 0.979 nan 8.190 nan 0.000 0.427 178 E N 1.576 121.760 120.200 -0.028 0.000 2.320 178 E HA 0.441 4.791 4.350 0.000 0.000 0.264 178 E C -1.373 175.215 176.600 -0.020 0.000 0.923 178 E CA -1.003 55.383 56.400 -0.024 0.000 0.796 178 E CB 1.761 31.446 29.700 -0.025 0.000 1.262 178 E HN 0.669 nan 8.360 nan 0.000 0.428 179 D N 0.479 120.869 120.400 -0.018 0.000 2.443 179 D HA 0.214 4.854 4.640 0.000 0.000 0.239 179 D C -0.107 176.184 176.300 -0.015 0.000 1.136 179 D CA 0.466 54.457 54.000 -0.015 0.000 0.879 179 D CB 0.817 41.610 40.800 -0.013 0.000 1.195 179 D HN 0.424 nan 8.370 nan 0.000 0.443 180 G N 0.009 108.801 108.800 -0.013 0.000 2.444 180 G HA2 0.339 4.299 3.960 0.000 0.000 0.268 180 G HA3 0.339 4.299 3.960 0.000 0.000 0.268 180 G C 1.042 175.936 174.900 -0.011 0.000 1.203 180 G CA -0.390 44.702 45.100 -0.013 0.000 0.835 180 G HN 0.498 nan 8.290 nan 0.000 0.543 181 T N -0.437 114.110 114.554 -0.012 0.000 3.044 181 T HA 0.303 4.653 4.350 0.000 0.000 0.255 181 T C 1.296 175.990 174.700 -0.009 0.000 1.073 181 T CA 0.819 62.913 62.100 -0.011 0.000 1.125 181 T CB 0.260 69.121 68.868 -0.012 0.000 0.908 181 T HN 0.712 nan 8.240 nan 0.000 0.480 182 G N 0.818 109.613 108.800 -0.009 0.000 3.122 182 G HA2 0.535 4.495 3.960 0.000 0.000 0.180 182 G HA3 0.535 4.495 3.960 0.000 0.000 0.180 182 G C 0.095 174.991 174.900 -0.008 0.000 1.279 182 G CA -0.309 44.786 45.100 -0.008 0.000 0.987 182 G HN 0.222 nan 8.290 nan 0.000 0.589 183 L N -0.774 120.444 121.223 -0.007 0.000 2.529 183 L HA 0.373 4.713 4.340 0.000 0.000 0.223 183 L C 0.641 177.507 176.870 -0.007 0.000 1.113 183 L CA 0.490 55.326 54.840 -0.007 0.000 0.861 183 L CB -0.218 41.838 42.059 -0.006 0.000 1.012 183 L HN 0.219 nan 8.230 nan 0.000 0.461 184 Q N 1.396 121.192 119.800 -0.007 0.000 2.243 184 Q HA 0.193 4.533 4.340 0.000 0.000 0.252 184 Q C -0.795 175.199 176.000 -0.009 0.000 0.909 184 Q CA -0.337 55.461 55.803 -0.008 0.000 0.922 184 Q CB 1.121 29.854 28.738 -0.008 0.000 1.215 184 Q HN 0.288 nan 8.270 nan 0.000 0.427 185 D N 2.058 122.452 120.400 -0.009 0.000 2.399 185 D HA 0.120 4.760 4.640 0.000 0.000 0.241 185 D C -0.297 175.997 176.300 -0.010 0.000 1.133 185 D CA 0.472 54.466 54.000 -0.010 0.000 0.890 185 D CB 0.968 41.762 40.800 -0.010 0.000 1.201 185 D HN 0.362 nan 8.370 nan 0.000 0.432 186 E N 0.464 120.657 120.200 -0.012 0.000 2.317 186 E HA 0.523 4.873 4.350 0.000 0.000 0.270 186 E C -0.855 175.736 176.600 -0.014 0.000 0.885 186 E CA -0.712 55.681 56.400 -0.012 0.000 0.760 186 E CB 2.623 32.315 29.700 -0.013 0.000 1.227 186 E HN 0.167 nan 8.360 nan 0.000 0.434 187 L N 2.960 124.176 121.223 -0.013 0.000 2.372 187 L HA 0.459 4.799 4.340 0.000 0.000 0.273 187 L C -1.617 175.245 176.870 -0.014 0.000 0.989 187 L CA -0.454 54.377 54.840 -0.014 0.000 0.841 187 L CB 0.918 42.969 42.059 -0.013 0.000 1.225 187 L HN 0.571 nan 8.230 nan 0.000 0.414 188 D N 4.118 124.509 120.400 -0.015 0.000 2.619 188 D HA 0.405 5.045 4.640 0.000 0.000 0.241 188 D C -0.578 175.713 176.300 -0.016 0.000 1.087 188 D CA -0.197 53.794 54.000 -0.015 0.000 0.851 188 D CB 3.133 43.923 40.800 -0.015 0.000 1.474 188 D HN 0.286 nan 8.370 nan 0.000 0.478 189 V N -0.413 119.493 119.914 -0.014 0.000 2.481 189 V HA 0.779 4.899 4.120 0.000 0.000 0.286 189 V C 0.015 176.101 176.094 -0.013 0.000 1.042 189 V CA -0.540 61.752 62.300 -0.014 0.000 0.928 189 V CB 1.537 33.353 31.823 -0.011 0.000 0.986 189 V HN 0.314 nan 8.190 nan 0.000 0.462 190 V N 2.371 122.276 119.914 -0.014 0.000 3.120 190 V HA 0.464 4.584 4.120 0.000 0.000 0.303 190 V C -0.472 175.615 176.094 -0.012 0.000 1.238 190 V CA -0.576 61.716 62.300 -0.014 0.000 1.008 190 V CB 2.334 34.147 31.823 -0.017 0.000 1.064 190 V HN 1.070 nan 8.190 nan 0.000 0.434 191 E N 2.938 123.132 120.200 -0.010 0.000 2.558 191 E HA 0.434 4.784 4.350 0.000 0.000 0.255 191 E C 0.294 176.891 176.600 -0.006 0.000 0.968 191 E CA 1.097 57.493 56.400 -0.006 0.000 0.939 191 E CB 0.765 30.462 29.700 -0.005 0.000 0.921 191 E HN 1.087 nan 8.360 nan 0.000 0.477 192 G N 1.362 110.162 108.800 -0.001 0.000 2.428 192 G HA2 0.527 4.488 3.960 0.000 0.000 0.305 192 G HA3 0.527 4.488 3.960 0.000 0.000 0.305 192 G C -1.215 173.693 174.900 0.012 0.000 1.260 192 G CA -0.514 44.586 45.100 0.001 0.000 0.853 192 G HN 0.428 nan 8.290 nan 0.000 0.480 193 M N -0.162 119.444 119.600 0.009 0.000 2.724 193 M HA 0.474 4.954 4.480 0.000 0.000 0.280 193 M C -2.435 173.856 176.300 -0.015 0.000 1.090 193 M CA -0.566 54.753 55.300 0.033 0.000 0.838 193 M CB 2.152 34.810 32.600 0.097 0.000 1.729 193 M HN 0.850 nan 8.290 nan 0.000 0.530 194 Q N 3.405 123.198 119.800 -0.013 0.000 2.331 194 Q HA 0.734 5.074 4.340 0.000 0.000 0.272 194 Q C -2.234 173.756 176.000 -0.016 0.000 1.062 194 Q CA -0.647 55.080 55.803 -0.126 0.000 0.806 194 Q CB 2.213 30.890 28.738 -0.102 0.000 1.312 194 Q HN 0.559 nan 8.270 nan 0.000 0.431 195 F N -0.082 119.869 119.950 0.001 0.000 2.588 195 F HA 0.484 5.011 4.527 0.000 0.000 0.310 195 F C -0.685 175.119 175.800 0.006 0.000 1.082 195 F CA -1.296 56.707 58.000 0.005 0.000 0.929 195 F CB 1.110 40.114 39.000 0.008 0.000 1.254 195 F HN 0.318 nan 8.300 nan 0.000 0.455 196 D N 2.860 123.400 120.400 0.233 0.000 2.541 196 D HA 0.207 4.847 4.640 0.000 0.000 0.231 196 D C -0.392 176.017 176.300 0.182 0.000 1.163 196 D CA 0.578 54.660 54.000 0.137 0.000 1.077 196 D CB -0.182 40.677 40.800 0.098 0.000 1.110 196 D HN 0.452 nan 8.370 nan 0.000 0.499 197 R N -0.136 120.480 120.500 0.193 0.000 2.522 197 R HA 0.576 4.916 4.340 0.000 0.000 0.283 197 R C -0.078 176.265 176.300 0.071 0.000 1.074 197 R CA -0.608 55.604 56.100 0.187 0.000 0.925 197 R CB 1.821 32.340 30.300 0.365 0.000 1.205 197 R HN 0.240 nan 8.270 nan 0.000 0.436 198 G N 1.377 110.174 108.800 -0.004 0.000 2.552 198 G HA2 0.382 4.342 3.960 0.000 0.000 0.324 198 G HA3 0.382 4.342 3.960 0.000 0.000 0.324 198 G C -0.930 173.943 174.900 -0.046 0.000 1.217 198 G CA -0.641 44.380 45.100 -0.132 0.000 0.989 198 G HN 0.527 nan 8.290 nan 0.000 0.490 199 Y N -1.010 119.359 120.300 0.115 0.000 2.652 199 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 199 Y C 1.055 177.084 175.900 0.215 0.000 1.254 199 Y CA -0.944 57.272 58.100 0.193 0.000 1.480 199 Y CB 0.323 38.943 38.460 0.267 0.000 1.345 199 Y HN 0.166 nan 8.280 nan 0.000 0.617 200 L N 1.451 123.006 121.223 0.553 0.000 2.509 200 L HA 0.161 4.501 4.340 0.000 0.000 0.222 200 L C 0.616 177.693 176.870 0.344 0.000 1.123 200 L CA 0.972 56.051 54.840 0.398 0.000 0.856 200 L CB -0.081 42.188 42.059 0.350 0.000 0.985 200 L HN 0.754 nan 8.230 nan 0.000 0.456 201 S N -2.074 113.844 115.700 0.364 0.000 2.566 201 S HA 0.361 4.831 4.470 0.000 0.000 0.273 201 S C -2.235 172.186 174.600 -0.298 0.000 1.157 201 S CA -0.913 57.258 58.200 -0.049 0.000 0.938 201 S CB 1.491 64.397 63.200 -0.491 0.000 1.087 201 S HN -0.247 nan 8.310 nan 0.000 0.474 202 P HA -0.037 nan 4.420 nan 0.000 0.219 202 P C 0.380 177.343 177.300 -0.562 0.000 1.146 202 P CA 1.038 63.771 63.100 -0.611 0.000 0.808 202 P CB -0.083 31.380 31.700 -0.395 0.000 0.779 203 Y N -2.858 117.199 120.300 -0.405 0.000 2.632 203 Y HA -0.028 4.522 4.550 0.000 0.000 0.301 203 Y C 1.600 177.337 175.900 -0.271 0.000 1.172 203 Y CA 0.397 58.304 58.100 -0.320 0.000 1.328 203 Y CB -0.943 37.329 38.460 -0.313 0.000 1.016 203 Y HN -0.070 nan 8.280 nan 0.000 0.529 204 F N -0.439 119.448 119.950 -0.106 0.000 2.512 204 F HA 0.091 4.618 4.527 0.000 0.000 0.296 204 F C 1.066 176.790 175.800 -0.126 0.000 1.110 204 F CA -0.690 57.254 58.000 -0.094 0.000 1.446 204 F CB -0.562 38.384 39.000 -0.091 0.000 1.092 204 F HN -0.166 nan 8.300 nan 0.000 0.554 205 I N 2.932 123.463 120.570 -0.064 0.000 2.828 205 I HA -0.184 3.986 4.170 0.000 0.000 0.292 205 I C 1.080 177.190 176.117 -0.012 0.000 1.206 205 I CA 0.380 61.637 61.300 -0.072 0.000 1.420 205 I CB 0.234 38.142 38.000 -0.154 0.000 1.368 205 I HN 0.204 nan 8.210 nan 0.000 0.556 206 N N 5.991 124.698 118.700 0.010 0.000 2.184 206 N HA 0.024 4.764 4.740 0.000 0.000 0.206 206 N C -0.199 175.314 175.510 0.004 0.000 1.151 206 N CA -0.057 53.000 53.050 0.013 0.000 0.878 206 N CB 0.594 39.096 38.487 0.025 0.000 1.014 206 N HN 0.388 nan 8.380 nan 0.000 0.512 207 K N 1.824 122.225 120.400 0.002 0.000 2.624 207 K HA 0.292 4.612 4.320 0.000 0.000 0.200 207 K C -1.973 174.626 176.600 -0.002 0.000 1.036 207 K CA -1.468 54.820 56.287 0.002 0.000 1.029 207 K CB 2.384 34.889 32.500 0.007 0.000 1.317 207 K HN -0.046 nan 8.250 nan 0.000 0.555 208 P HA -0.194 nan 4.420 nan 0.000 0.217 208 P C 0.840 178.135 177.300 -0.008 0.000 1.148 208 P CA 1.220 64.309 63.100 -0.018 0.000 0.828 208 P CB 0.508 32.195 31.700 -0.021 0.000 0.783 209 E N -0.713 119.487 120.200 -0.001 0.000 2.268 209 E HA -0.060 4.290 4.350 0.000 0.000 0.195 209 E C 1.473 178.080 176.600 0.012 0.000 0.995 209 E CA 1.223 57.625 56.400 0.004 0.000 0.836 209 E CB -0.507 29.195 29.700 0.004 0.000 0.763 209 E HN 0.342 nan 8.360 nan 0.000 0.491 210 T N -1.160 113.404 114.554 0.018 0.000 3.022 210 T HA 0.199 4.549 4.350 0.000 0.000 0.250 210 T C 1.087 175.814 174.700 0.046 0.000 1.060 210 T CA 0.461 62.580 62.100 0.032 0.000 1.013 210 T CB 0.614 69.500 68.868 0.031 0.000 0.982 210 T HN 0.275 nan 8.240 nan 0.000 0.508 211 G N 1.879 110.702 108.800 0.038 0.000 2.338 211 G HA2 0.065 4.025 3.960 0.000 0.000 0.296 211 G HA3 0.065 4.025 3.960 0.000 0.000 0.296 211 G C 0.028 175.001 174.900 0.122 0.000 1.040 211 G CA 0.104 45.240 45.100 0.060 0.000 1.004 211 G HN 0.953 nan 8.290 nan 0.000 0.509 212 A N -1.287 121.583 122.820 0.083 0.000 2.566 212 A HA 0.890 5.210 4.320 0.000 0.000 0.292 212 A C -0.536 177.091 177.584 0.071 0.000 1.112 212 A CA -0.331 51.772 52.037 0.111 0.000 0.707 212 A CB 2.071 21.116 19.000 0.074 0.000 1.302 212 A HN 1.294 nan 8.150 nan 0.000 0.409 213 V N 1.518 121.487 119.914 0.091 0.000 2.357 213 V HA 0.398 4.519 4.120 0.000 0.000 0.284 213 V C -0.363 175.749 176.094 0.030 0.000 1.018 213 V CA -0.265 62.071 62.300 0.059 0.000 0.841 213 V CB 1.053 32.924 31.823 0.080 0.000 0.991 213 V HN 0.863 nan 8.190 nan 0.000 0.437 214 E N 5.421 125.630 120.200 0.015 0.000 2.114 214 E HA 0.557 4.907 4.350 0.000 0.000 0.266 214 E C -1.244 175.354 176.600 -0.005 0.000 0.896 214 E CA -0.447 55.953 56.400 0.000 0.000 0.750 214 E CB 1.975 31.674 29.700 -0.002 0.000 1.121 214 E HN 0.546 nan 8.360 nan 0.000 0.413 215 L N 3.128 124.343 121.223 -0.013 0.000 2.313 215 L HA 0.318 4.658 4.340 0.000 0.000 0.283 215 L C 0.138 176.994 176.870 -0.023 0.000 1.013 215 L CA -0.819 54.012 54.840 -0.015 0.000 0.816 215 L CB 1.463 43.510 42.059 -0.019 0.000 1.236 215 L HN 0.328 nan 8.230 nan 0.000 0.419 216 E N 2.401 122.589 120.200 -0.020 0.000 2.152 216 E HA 0.081 4.431 4.350 0.000 0.000 0.285 216 E C 0.401 176.972 176.600 -0.048 0.000 1.043 216 E CA -0.051 56.331 56.400 -0.030 0.000 0.839 216 E CB 1.241 30.928 29.700 -0.022 0.000 1.069 216 E HN 0.698 nan 8.360 nan 0.000 0.399 217 S N 2.381 118.041 115.700 -0.068 0.000 3.280 217 S HA -0.150 4.320 4.470 0.000 0.000 0.349 217 S C -2.335 172.166 174.600 -0.166 0.000 0.936 217 S CA -0.189 57.944 58.200 -0.113 0.000 1.301 217 S CB -1.593 61.536 63.200 -0.119 0.000 0.907 217 S HN 0.247 nan 8.310 nan 0.000 0.516 218 P HA 0.614 nan 4.420 nan 0.000 0.281 218 P C 0.168 177.370 177.300 -0.164 0.000 1.264 218 P CA -0.927 62.120 63.100 -0.088 0.000 0.824 218 P CB 0.348 32.046 31.700 -0.005 0.000 1.092 219 F N 0.043 119.989 119.950 -0.007 0.000 2.410 219 F HA 0.328 4.855 4.527 0.000 0.000 0.334 219 F C 0.860 176.657 175.800 -0.004 0.000 1.134 219 F CA 0.223 58.220 58.000 -0.004 0.000 1.227 219 F CB 0.130 39.128 39.000 -0.004 0.000 1.194 219 F HN 0.016 nan 8.300 nan 0.000 0.571 220 I N 3.737 124.418 120.570 0.185 0.000 2.410 220 I HA 0.209 4.379 4.170 0.000 0.000 0.286 220 I C -1.002 175.173 176.117 0.098 0.000 1.009 220 I CA -0.499 60.867 61.300 0.110 0.000 1.111 220 I CB 1.564 39.610 38.000 0.076 0.000 1.262 220 I HN 0.328 nan 8.210 nan 0.000 0.443 221 L N 7.666 128.932 121.223 0.072 0.000 2.290 221 L HA 0.454 4.794 4.340 0.000 0.000 0.284 221 L C -0.785 176.109 176.870 0.038 0.000 1.078 221 L CA -0.263 54.606 54.840 0.048 0.000 0.815 221 L CB 1.060 43.138 42.059 0.031 0.000 1.162 221 L HN 0.653 nan 8.230 nan 0.000 0.435 222 L N 6.302 127.543 121.223 0.029 0.000 2.599 222 L HA 0.400 4.740 4.340 0.000 0.000 0.241 222 L C 0.578 177.453 176.870 0.008 0.000 1.207 222 L CA -0.216 54.634 54.840 0.017 0.000 0.987 222 L CB 0.958 43.026 42.059 0.015 0.000 1.318 222 L HN 0.694 nan 8.230 nan 0.000 0.458 223 A N -0.084 122.741 122.820 0.009 0.000 2.296 223 A HA 0.292 4.612 4.320 0.000 0.000 0.264 223 A C 0.485 178.069 177.584 0.001 0.000 1.097 223 A CA 0.008 52.049 52.037 0.006 0.000 0.811 223 A CB 0.651 19.657 19.000 0.011 0.000 1.072 223 A HN 0.570 nan 8.150 nan 0.000 0.495 224 D N -1.834 118.567 120.400 0.001 0.000 2.502 224 D HA 0.114 4.754 4.640 0.000 0.000 0.232 224 D C 0.453 176.756 176.300 0.005 0.000 1.137 224 D CA 0.286 54.285 54.000 -0.002 0.000 0.827 224 D CB 0.129 40.927 40.800 -0.004 0.000 1.141 224 D HN 0.646 nan 8.370 nan 0.000 0.517 225 K N -0.188 120.217 120.400 0.009 0.000 2.177 225 K HA 0.491 4.811 4.320 0.000 0.000 0.238 225 K C -0.519 176.092 176.600 0.018 0.000 1.015 225 K CA -0.868 55.427 56.287 0.013 0.000 0.922 225 K CB 1.005 33.512 32.500 0.012 0.000 1.127 225 K HN -0.340 nan 8.250 nan 0.000 0.469 226 K N 1.419 121.832 120.400 0.021 0.000 2.310 226 K HA 0.180 4.500 4.320 0.000 0.000 0.290 226 K C -0.559 176.057 176.600 0.026 0.000 1.077 226 K CA -0.297 56.005 56.287 0.026 0.000 0.922 226 K CB 0.389 32.905 32.500 0.027 0.000 1.057 226 K HN 0.427 nan 8.250 nan 0.000 0.479 227 I N 3.729 124.318 120.570 0.031 0.000 2.389 227 I HA -0.042 4.128 4.170 0.000 0.000 0.295 227 I C 1.235 177.373 176.117 0.034 0.000 1.117 227 I CA 0.483 61.802 61.300 0.031 0.000 1.317 227 I CB -0.282 37.739 38.000 0.035 0.000 1.431 227 I HN 0.695 nan 8.210 nan 0.000 0.521 228 S N 4.486 120.203 115.700 0.027 0.000 2.591 228 S HA 0.108 4.578 4.470 0.000 0.000 0.235 228 S C 0.837 175.451 174.600 0.023 0.000 1.074 228 S CA -0.186 58.030 58.200 0.026 0.000 0.925 228 S CB 0.247 63.460 63.200 0.021 0.000 0.818 228 S HN 0.595 nan 8.310 nan 0.000 0.535 229 N N 1.263 119.974 118.700 0.018 0.000 2.498 229 N HA 0.357 5.097 4.740 0.000 0.000 0.287 229 N C 0.409 175.928 175.510 0.016 0.000 1.097 229 N CA -0.408 52.650 53.050 0.015 0.000 0.973 229 N CB 1.152 39.645 38.487 0.010 0.000 1.153 229 N HN 0.293 nan 8.380 nan 0.000 0.472 230 I N 1.862 122.441 120.570 0.015 0.000 3.444 230 I HA 0.054 4.224 4.170 0.000 0.000 0.287 230 I C 2.254 178.376 176.117 0.009 0.000 1.302 230 I CA 0.312 61.621 61.300 0.015 0.000 1.368 230 I CB -0.304 37.705 38.000 0.015 0.000 1.048 230 I HN 0.512 nan 8.210 nan 0.000 0.487 231 R N 1.822 122.326 120.500 0.007 0.000 2.066 231 R HA -0.159 4.181 4.340 0.000 0.000 0.232 231 R C 1.970 178.271 176.300 0.001 0.000 1.131 231 R CA 1.541 57.643 56.100 0.003 0.000 0.955 231 R CB -0.069 30.232 30.300 0.002 0.000 0.851 231 R HN 0.297 nan 8.270 nan 0.000 0.432 232 E N 0.121 120.323 120.200 0.003 0.000 2.273 232 E HA -0.229 4.121 4.350 0.000 0.000 0.198 232 E C 1.733 178.333 176.600 -0.001 0.000 1.002 232 E CA 1.621 58.022 56.400 0.002 0.000 0.828 232 E CB -0.082 29.621 29.700 0.005 0.000 0.747 232 E HN 0.257 nan 8.360 nan 0.000 0.491 233 M N -0.465 119.135 119.600 0.001 0.000 2.193 233 M HA -0.007 4.473 4.480 0.000 0.000 0.265 233 M C 1.681 177.975 176.300 -0.011 0.000 1.071 233 M CA 1.092 56.390 55.300 -0.002 0.000 1.140 233 M CB -0.084 32.520 32.600 0.006 0.000 1.369 233 M HN 0.072 nan 8.290 nan 0.000 0.423 234 L N 0.136 121.353 121.223 -0.009 0.000 2.064 234 L HA -0.262 4.078 4.340 0.000 0.000 0.216 234 L C -0.544 176.313 176.870 -0.021 0.000 1.077 234 L CA 1.503 56.335 54.840 -0.012 0.000 0.766 234 L CB -2.675 39.378 42.059 -0.009 0.000 0.890 234 L HN 0.265 nan 8.230 nan 0.000 0.435 235 P HA -0.132 nan 4.420 nan 0.000 0.214 235 P C 1.844 179.115 177.300 -0.048 0.000 1.162 235 P CA 2.023 65.104 63.100 -0.032 0.000 0.879 235 P CB -0.228 31.455 31.700 -0.028 0.000 0.786 236 V N -2.532 117.353 119.914 -0.049 0.000 2.548 236 V HA -0.107 4.013 4.120 0.000 0.000 0.249 236 V C 2.502 178.549 176.094 -0.080 0.000 1.055 236 V CA 1.267 63.523 62.300 -0.073 0.000 1.065 236 V CB -1.919 29.868 31.823 -0.059 0.000 0.681 236 V HN -0.097 nan 8.190 nan 0.000 0.462 237 L N 0.467 121.661 121.223 -0.048 0.000 2.478 237 L HA 0.093 4.433 4.340 0.000 0.000 0.223 237 L C 2.352 179.197 176.870 -0.040 0.000 1.140 237 L CA 1.806 56.624 54.840 -0.037 0.000 0.842 237 L CB -0.405 41.645 42.059 -0.014 0.000 0.953 237 L HN 0.547 nan 8.230 nan 0.000 0.452 238 E N -1.417 118.755 120.200 -0.048 0.000 2.364 238 E HA 0.013 4.364 4.350 0.000 0.000 0.196 238 E C 1.958 178.520 176.600 -0.063 0.000 0.990 238 E CA 0.640 57.014 56.400 -0.043 0.000 0.886 238 E CB 0.246 29.926 29.700 -0.033 0.000 0.866 238 E HN 0.500 nan 8.360 nan 0.000 0.493 239 A N 0.988 123.750 122.820 -0.096 0.000 1.898 239 A HA -0.051 4.269 4.320 0.000 0.000 0.214 239 A C 2.182 179.652 177.584 -0.191 0.000 1.183 239 A CA 1.121 53.074 52.037 -0.139 0.000 0.622 239 A CB -0.481 18.416 19.000 -0.172 0.000 0.824 239 A HN 0.245 nan 8.150 nan 0.000 0.444 240 V N -3.239 116.547 119.914 -0.213 0.000 3.573 240 V HA 0.363 4.483 4.120 0.000 0.000 0.270 240 V C 1.850 177.912 176.094 -0.053 0.000 1.221 240 V CA 1.167 63.345 62.300 -0.203 0.000 1.163 240 V CB -0.753 30.958 31.823 -0.186 0.000 0.847 240 V HN 0.444 nan 8.190 nan 0.000 0.468 241 A N 0.974 123.766 122.820 -0.046 0.000 1.871 241 A HA 0.135 4.455 4.320 0.000 0.000 0.211 241 A C 2.206 179.787 177.584 -0.005 0.000 1.207 241 A CA 1.075 53.105 52.037 -0.012 0.000 0.620 241 A CB -0.289 18.703 19.000 -0.014 0.000 0.860 241 A HN 0.477 nan 8.150 nan 0.000 0.450 242 K N 0.164 120.553 120.400 -0.019 0.000 2.439 242 K HA 0.136 4.456 4.320 0.000 0.000 0.197 242 K C 1.622 178.225 176.600 0.005 0.000 1.041 242 K CA 0.656 56.937 56.287 -0.009 0.000 0.970 242 K CB -0.085 32.405 32.500 -0.018 0.000 0.773 242 K HN 0.411 nan 8.250 nan 0.000 0.479 243 A N 0.832 123.656 122.820 0.005 0.000 2.218 243 A HA 0.157 4.477 4.320 0.000 0.000 0.209 243 A C 1.321 178.971 177.584 0.110 0.000 1.168 243 A CA 0.606 52.683 52.037 0.067 0.000 0.804 243 A CB -0.333 18.706 19.000 0.066 0.000 0.834 243 A HN 0.342 nan 8.150 nan 0.000 0.482 244 G N -0.178 108.665 108.800 0.072 0.000 2.323 244 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 244 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 244 G C 0.020 174.974 174.900 0.091 0.000 1.040 244 G CA 0.981 46.120 45.100 0.066 0.000 0.942 244 G HN 0.590 nan 8.290 nan 0.000 0.506 245 K N -0.458 120.024 120.400 0.138 0.000 2.477 245 K HA 0.504 4.824 4.320 0.000 0.000 0.255 245 K C -2.611 174.081 176.600 0.154 0.000 0.952 245 K CA -2.136 54.249 56.287 0.163 0.000 0.826 245 K CB 2.577 35.243 32.500 0.278 0.000 1.331 245 K HN -0.030 nan 8.250 nan 0.000 0.437 246 P HA 0.190 nan 4.420 nan 0.000 0.275 246 P C -1.163 176.213 177.300 0.126 0.000 1.266 246 P CA -0.625 62.523 63.100 0.081 0.000 0.793 246 P CB 0.594 32.315 31.700 0.035 0.000 1.074 247 L N 1.096 122.362 121.223 0.071 0.000 2.505 247 L HA 0.407 4.747 4.340 0.000 0.000 0.266 247 L C -1.732 175.144 176.870 0.010 0.000 0.954 247 L CA -0.747 54.141 54.840 0.079 0.000 0.852 247 L CB 1.509 43.607 42.059 0.066 0.000 1.282 247 L HN 0.284 nan 8.230 nan 0.000 0.403 248 L N 6.071 127.309 121.223 0.024 0.000 2.282 248 L HA 0.533 4.873 4.340 0.000 0.000 0.288 248 L C -0.624 176.254 176.870 0.014 0.000 1.033 248 L CA -0.449 54.387 54.840 -0.006 0.000 0.807 248 L CB 1.683 43.750 42.059 0.013 0.000 1.209 248 L HN 0.608 nan 8.230 nan 0.000 0.423 249 I N 6.099 126.663 120.570 -0.009 0.000 2.354 249 I HA 0.381 4.551 4.170 0.000 0.000 0.292 249 I C -0.336 175.806 176.117 0.042 0.000 0.989 249 I CA -0.413 60.896 61.300 0.016 0.000 1.188 249 I CB 1.850 39.853 38.000 0.006 0.000 1.342 249 I HN 0.443 nan 8.210 nan 0.000 0.457 250 I N 6.251 126.850 120.570 0.049 0.000 2.411 250 I HA 0.714 4.884 4.170 0.000 0.000 0.284 250 I C -0.079 176.050 176.117 0.019 0.000 1.012 250 I CA -0.098 61.232 61.300 0.050 0.000 1.119 250 I CB 1.579 39.613 38.000 0.056 0.000 1.261 250 I HN 0.691 nan 8.210 nan 0.000 0.448 251 A N 4.674 127.507 122.820 0.020 0.000 2.568 251 A HA 0.506 4.826 4.320 0.000 0.000 0.291 251 A C 0.703 178.297 177.584 0.017 0.000 1.159 251 A CA -0.499 51.546 52.037 0.013 0.000 0.679 251 A CB 1.123 20.136 19.000 0.021 0.000 1.285 251 A HN 0.565 nan 8.150 nan 0.000 0.428 252 E N 0.122 120.333 120.200 0.017 0.000 2.068 252 E HA -0.206 4.144 4.350 0.000 0.000 0.207 252 E C -0.064 176.559 176.600 0.038 0.000 1.032 252 E CA 2.143 58.558 56.400 0.026 0.000 0.839 252 E CB 0.108 29.824 29.700 0.027 0.000 0.758 252 E HN 0.600 nan 8.360 nan 0.000 0.457 253 D N -2.431 117.995 120.400 0.043 0.000 2.792 253 D HA 0.207 4.847 4.640 0.000 0.000 0.335 253 D C -1.656 174.680 176.300 0.062 0.000 1.353 253 D CA -0.447 53.587 54.000 0.057 0.000 0.839 253 D CB 1.795 42.626 40.800 0.052 0.000 1.396 253 D HN -0.203 nan 8.370 nan 0.000 0.479 254 V N 1.724 121.684 119.914 0.077 0.000 2.488 254 V HA 0.317 4.437 4.120 0.000 0.000 0.293 254 V C -0.339 175.800 176.094 0.075 0.000 1.027 254 V CA -0.675 61.673 62.300 0.080 0.000 0.862 254 V CB 1.502 33.390 31.823 0.109 0.000 1.008 254 V HN 0.407 nan 8.190 nan 0.000 0.428 255 E N 2.459 122.693 120.200 0.055 0.000 2.343 255 E HA 0.480 4.830 4.350 0.000 0.000 0.269 255 E C 1.438 178.063 176.600 0.041 0.000 1.047 255 E CA 0.829 57.256 56.400 0.044 0.000 0.874 255 E CB 1.528 31.247 29.700 0.033 0.000 1.033 255 E HN 0.692 nan 8.360 nan 0.000 0.409 256 G N 2.622 111.441 108.800 0.033 0.000 2.740 256 G HA2 -0.468 3.492 3.960 0.000 0.000 0.224 256 G HA3 -0.468 3.492 3.960 0.000 0.000 0.224 256 G C 1.305 176.215 174.900 0.016 0.000 1.156 256 G CA 1.481 46.593 45.100 0.021 0.000 0.766 256 G HN 0.762 nan 8.290 nan 0.000 0.623 257 E N 0.336 120.545 120.200 0.015 0.000 2.164 257 E HA -0.215 4.135 4.350 0.000 0.000 0.206 257 E C 2.496 179.106 176.600 0.017 0.000 1.032 257 E CA 1.664 58.071 56.400 0.012 0.000 0.832 257 E CB -0.280 29.427 29.700 0.012 0.000 0.742 257 E HN 0.487 nan 8.360 nan 0.000 0.460 258 A N -0.115 122.722 122.820 0.029 0.000 2.167 258 A HA 0.153 4.473 4.320 0.000 0.000 0.208 258 A C 1.860 179.481 177.584 0.061 0.000 1.198 258 A CA 0.003 52.063 52.037 0.039 0.000 0.863 258 A CB -0.129 18.896 19.000 0.041 0.000 0.904 258 A HN 0.337 nan 8.150 nan 0.000 0.484 259 L N -0.119 121.144 121.223 0.066 0.000 1.988 259 L HA -0.033 4.308 4.340 0.000 0.000 0.207 259 L C 2.644 179.539 176.870 0.042 0.000 1.071 259 L CA 1.808 56.704 54.840 0.093 0.000 0.744 259 L CB -0.349 41.762 42.059 0.088 0.000 0.893 259 L HN 0.301 nan 8.230 nan 0.000 0.433 260 A N -0.655 122.163 122.820 -0.002 0.000 2.019 260 A HA -0.206 4.114 4.320 0.000 0.000 0.219 260 A C 2.262 179.815 177.584 -0.051 0.000 1.164 260 A CA 2.185 54.189 52.037 -0.055 0.000 0.644 260 A CB -1.205 17.762 19.000 -0.054 0.000 0.805 260 A HN 0.677 nan 8.150 nan 0.000 0.449 261 T N -1.151 113.396 114.554 -0.011 0.000 2.770 261 T HA -0.028 4.322 4.350 0.000 0.000 0.263 261 T C 1.853 176.565 174.700 0.020 0.000 1.039 261 T CA 1.206 63.304 62.100 -0.003 0.000 1.142 261 T CB -0.567 68.306 68.868 0.009 0.000 0.868 261 T HN 0.275 nan 8.240 nan 0.000 0.435 262 L N 0.838 122.101 121.223 0.067 0.000 2.079 262 L HA -0.088 4.252 4.340 0.000 0.000 0.210 262 L C 2.879 179.845 176.870 0.160 0.000 1.081 262 L CA 0.810 55.732 54.840 0.137 0.000 0.752 262 L CB -0.686 41.502 42.059 0.215 0.000 0.896 262 L HN 0.182 nan 8.230 nan 0.000 0.433 263 V N -0.472 119.465 119.914 0.038 0.000 2.220 263 V HA -0.290 3.830 4.120 0.000 0.000 0.246 263 V C 2.353 178.383 176.094 -0.107 0.000 1.049 263 V CA 1.960 64.176 62.300 -0.141 0.000 1.003 263 V CB -0.387 31.260 31.823 -0.294 0.000 0.634 263 V HN 0.226 nan 8.190 nan 0.000 0.444 264 V N 0.504 120.349 119.914 -0.116 0.000 2.626 264 V HA -0.210 3.910 4.120 0.000 0.000 0.252 264 V C 2.248 178.322 176.094 -0.032 0.000 1.067 264 V CA 1.897 64.138 62.300 -0.098 0.000 1.081 264 V CB -1.060 30.702 31.823 -0.102 0.000 0.686 264 V HN 0.630 nan 8.190 nan 0.000 0.468 265 N N 0.724 119.425 118.700 0.002 0.000 2.289 265 N HA -0.162 4.578 4.740 0.000 0.000 0.184 265 N C 1.913 177.451 175.510 0.046 0.000 1.016 265 N CA 2.066 55.132 53.050 0.027 0.000 0.872 265 N CB 0.226 38.739 38.487 0.042 0.000 0.973 265 N HN 0.741 nan 8.380 nan 0.000 0.433 266 T N -1.452 113.145 114.554 0.073 0.000 2.988 266 T HA 0.047 4.397 4.350 0.000 0.000 0.240 266 T C 1.371 176.110 174.700 0.064 0.000 1.014 266 T CA -0.096 62.061 62.100 0.095 0.000 1.155 266 T CB -0.441 68.541 68.868 0.190 0.000 0.872 266 T HN 0.195 nan 8.240 nan 0.000 0.440 267 M N 2.262 121.891 119.600 0.049 0.000 2.842 267 M HA 0.364 4.844 4.480 0.000 0.000 0.314 267 M C -0.377 175.931 176.300 0.014 0.000 1.646 267 M CA 0.056 55.380 55.300 0.038 0.000 1.484 267 M CB -0.519 32.108 32.600 0.045 0.000 1.727 267 M HN 0.117 nan 8.290 nan 0.000 0.468 268 R N 2.165 122.676 120.500 0.018 0.000 2.994 268 R HA -0.111 4.229 4.340 0.000 0.000 0.267 268 R C -0.344 175.958 176.300 0.005 0.000 0.914 268 R CA 1.011 57.115 56.100 0.007 0.000 0.668 268 R CB -1.944 28.356 30.300 -0.001 0.000 1.524 268 R HN 1.151 nan 8.270 nan 0.000 0.478 269 G N -0.339 108.468 108.800 0.012 0.000 2.559 269 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 269 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 269 G C 0.805 175.716 174.900 0.017 0.000 1.424 269 G CA -0.596 44.511 45.100 0.012 0.000 0.786 269 G HN 0.070 nan 8.290 nan 0.000 0.485 270 I N -0.322 120.257 120.570 0.015 0.000 2.034 270 I HA -0.107 4.063 4.170 0.000 0.000 0.228 270 I C 1.072 177.202 176.117 0.022 0.000 1.041 270 I CA 1.130 62.439 61.300 0.015 0.000 1.321 270 I CB -0.422 37.583 38.000 0.010 0.000 1.062 270 I HN 0.123 nan 8.210 nan 0.000 0.389 271 V N 2.022 121.951 119.914 0.024 0.000 2.470 271 V HA 0.078 4.198 4.120 0.000 0.000 0.276 271 V C 0.110 176.230 176.094 0.043 0.000 1.040 271 V CA -0.411 61.907 62.300 0.030 0.000 1.008 271 V CB 0.376 32.212 31.823 0.023 0.000 0.990 271 V HN 0.220 nan 8.190 nan 0.000 0.477 272 K N 4.437 124.864 120.400 0.044 0.000 2.267 272 K HA 0.586 4.906 4.320 0.000 0.000 0.282 272 K C -0.459 176.166 176.600 0.042 0.000 1.078 272 K CA -0.309 56.011 56.287 0.055 0.000 0.903 272 K CB 1.017 33.546 32.500 0.048 0.000 1.111 272 K HN 0.763 nan 8.250 nan 0.000 0.475 273 V N -0.226 119.712 119.914 0.041 0.000 3.156 273 V HA 0.991 5.111 4.120 0.000 0.000 0.310 273 V C -1.310 174.650 176.094 -0.224 0.000 1.234 273 V CA -1.013 61.261 62.300 -0.042 0.000 1.065 273 V CB 1.749 33.556 31.823 -0.026 0.000 1.088 273 V HN 0.708 nan 8.190 nan 0.000 0.451 274 A N 0.070 122.621 122.820 -0.449 0.000 2.604 274 A HA 1.052 5.372 4.320 0.000 0.000 0.295 274 A C -0.593 176.598 177.584 -0.654 0.000 1.067 274 A CA -0.226 51.141 52.037 -1.117 0.000 0.683 274 A CB 1.407 19.934 19.000 -0.788 0.000 1.281 274 A HN 2.636 nan 8.150 nan 0.000 0.407 275 A N 0.281 122.691 122.820 -0.684 0.000 2.475 275 A HA 0.913 5.233 4.320 0.000 0.000 0.301 275 A C -0.515 177.081 177.584 0.021 0.000 1.059 275 A CA -0.067 51.871 52.037 -0.164 0.000 0.710 275 A CB 1.480 20.461 19.000 -0.031 0.000 1.288 275 A HN 2.362 nan 8.150 nan 0.000 0.408 276 V N -1.073 118.890 119.914 0.082 0.000 3.049 276 V HA 0.633 4.753 4.120 0.000 0.000 0.309 276 V C -0.459 175.718 176.094 0.138 0.000 1.148 276 V CA -1.268 61.120 62.300 0.147 0.000 0.990 276 V CB 1.428 33.359 31.823 0.181 0.000 1.039 276 V HN 0.900 nan 8.190 nan 0.000 0.430 277 K N 1.785 122.264 120.400 0.131 0.000 2.336 277 K HA 0.604 4.924 4.320 0.000 0.000 0.262 277 K C 0.492 177.122 176.600 0.051 0.000 0.992 277 K CA 0.411 56.750 56.287 0.087 0.000 0.927 277 K CB 0.858 33.406 32.500 0.079 0.000 0.956 277 K HN 1.128 nan 8.250 nan 0.000 0.495 278 A N 3.459 126.266 122.820 -0.021 0.000 2.386 278 A HA 0.255 4.575 4.320 0.000 0.000 0.248 278 A C -2.098 175.380 177.584 -0.175 0.000 1.082 278 A CA -1.202 50.746 52.037 -0.148 0.000 0.789 278 A CB -0.290 18.644 19.000 -0.110 0.000 1.025 278 A HN 0.466 nan 8.150 nan 0.000 0.490 279 P HA 0.403 nan 4.420 nan 0.000 0.275 279 P C 0.555 177.801 177.300 -0.090 0.000 1.228 279 P CA 1.391 64.346 63.100 -0.241 0.000 0.786 279 P CB 0.597 32.031 31.700 -0.444 0.000 0.927 280 G N 1.956 110.778 108.800 0.036 0.000 2.860 280 G HA2 -0.031 3.929 3.960 0.000 0.000 0.553 280 G HA3 -0.031 3.929 3.960 0.000 0.000 0.553 280 G C -0.946 174.063 174.900 0.182 0.000 1.439 280 G CA -0.264 44.892 45.100 0.094 0.000 0.879 280 G HN 0.670 nan 8.290 nan 0.000 0.545 281 F N -1.266 118.682 119.950 -0.004 0.000 2.578 281 F HA 0.819 5.346 4.527 0.000 0.000 0.311 281 F C 0.969 176.772 175.800 0.006 0.000 1.094 281 F CA -0.060 57.940 58.000 0.001 0.000 0.923 281 F CB 1.259 40.266 39.000 0.011 0.000 1.230 281 F HN 2.385 nan 8.300 nan 0.000 0.450 282 G N 2.290 111.130 108.800 0.065 0.000 2.536 282 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 282 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 282 G C 0.376 175.234 174.900 -0.070 0.000 1.152 282 G CA 0.533 45.632 45.100 -0.001 0.000 0.970 282 G HN 0.757 nan 8.290 nan 0.000 0.549 283 D N 0.528 120.870 120.400 -0.098 0.000 2.264 283 D HA 0.004 4.644 4.640 0.000 0.000 0.208 283 D C 2.462 178.696 176.300 -0.110 0.000 0.966 283 D CA 1.162 55.112 54.000 -0.083 0.000 0.864 283 D CB -0.125 40.636 40.800 -0.065 0.000 0.933 283 D HN 0.288 nan 8.370 nan 0.000 0.499 284 R N 1.018 121.410 120.500 -0.180 0.000 2.062 284 R HA -0.014 4.326 4.340 0.000 0.000 0.229 284 R C 2.228 178.450 176.300 -0.130 0.000 1.128 284 R CA 1.003 56.997 56.100 -0.177 0.000 0.960 284 R CB -0.351 29.786 30.300 -0.271 0.000 0.855 284 R HN 0.152 nan 8.270 nan 0.000 0.432 285 R N 0.999 121.427 120.500 -0.119 0.000 2.127 285 R HA -0.156 4.184 4.340 0.000 0.000 0.238 285 R C 1.270 177.525 176.300 -0.075 0.000 1.134 285 R CA 1.433 57.480 56.100 -0.088 0.000 0.975 285 R CB -0.233 30.036 30.300 -0.052 0.000 0.865 285 R HN 0.075 nan 8.270 nan 0.000 0.447 286 K N 0.910 121.273 120.400 -0.062 0.000 1.988 286 K HA -0.177 4.143 4.320 0.000 0.000 0.221 286 K C 2.216 178.785 176.600 -0.051 0.000 1.053 286 K CA 2.015 58.274 56.287 -0.048 0.000 0.959 286 K CB -0.607 31.869 32.500 -0.040 0.000 0.728 286 K HN 0.346 nan 8.250 nan 0.000 0.447 287 A N 1.372 124.160 122.820 -0.055 0.000 1.929 287 A HA -0.080 4.240 4.320 0.000 0.000 0.216 287 A C 2.229 179.778 177.584 -0.059 0.000 1.176 287 A CA 1.180 53.187 52.037 -0.050 0.000 0.628 287 A CB -0.360 18.611 19.000 -0.049 0.000 0.816 287 A HN 0.220 nan 8.150 nan 0.000 0.444 288 M N -1.202 118.352 119.600 -0.077 0.000 2.202 288 M HA -0.142 4.338 4.480 0.000 0.000 0.262 288 M C 2.133 178.366 176.300 -0.111 0.000 1.063 288 M CA 1.375 56.619 55.300 -0.094 0.000 1.097 288 M CB -0.510 32.020 32.600 -0.117 0.000 1.382 288 M HN 0.500 nan 8.290 nan 0.000 0.413 289 L N 0.035 121.197 121.223 -0.103 0.000 2.162 289 L HA -0.126 4.214 4.340 0.000 0.000 0.205 289 L C 2.335 179.171 176.870 -0.056 0.000 1.086 289 L CA 1.518 56.299 54.840 -0.098 0.000 0.778 289 L CB -0.554 41.455 42.059 -0.084 0.000 0.928 289 L HN 0.192 nan 8.230 nan 0.000 0.446 290 Q N -0.187 119.587 119.800 -0.044 0.000 2.226 290 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 290 Q C 1.625 177.613 176.000 -0.020 0.000 0.975 290 Q CA 1.843 57.630 55.803 -0.027 0.000 0.866 290 Q CB -0.228 28.495 28.738 -0.025 0.000 0.915 290 Q HN 0.516 nan 8.270 nan 0.000 0.440 291 D N -0.294 120.090 120.400 -0.026 0.000 2.097 291 D HA -0.143 4.497 4.640 0.000 0.000 0.195 291 D C 1.722 178.023 176.300 0.002 0.000 0.989 291 D CA 1.486 55.478 54.000 -0.014 0.000 0.827 291 D CB -0.175 40.614 40.800 -0.018 0.000 0.966 291 D HN 0.389 nan 8.370 nan 0.000 0.456 292 I N 0.845 121.416 120.570 0.002 0.000 2.315 292 I HA -0.225 3.945 4.170 0.000 0.000 0.248 292 I C 2.441 178.574 176.117 0.026 0.000 1.117 292 I CA 0.815 62.134 61.300 0.032 0.000 1.404 292 I CB -0.403 37.622 38.000 0.041 0.000 1.071 292 I HN -0.075 nan 8.210 nan 0.000 0.419 293 A N 1.331 124.158 122.820 0.011 0.000 1.849 293 A HA -0.262 4.058 4.320 0.000 0.000 0.217 293 A C 2.431 180.024 177.584 0.014 0.000 1.202 293 A CA 2.927 54.972 52.037 0.013 0.000 0.629 293 A CB -1.365 17.638 19.000 0.005 0.000 0.834 293 A HN 0.399 nan 8.150 nan 0.000 0.447 294 T N 0.065 114.624 114.554 0.008 0.000 2.653 294 T HA -0.219 4.131 4.350 0.000 0.000 0.268 294 T C 1.819 176.525 174.700 0.009 0.000 1.035 294 T CA 1.748 63.852 62.100 0.006 0.000 1.154 294 T CB -0.484 68.385 68.868 0.002 0.000 0.862 294 T HN 0.356 nan 8.240 nan 0.000 0.441 295 L N 1.652 122.883 121.223 0.014 0.000 2.093 295 L HA -0.029 4.311 4.340 0.000 0.000 0.208 295 L C 2.346 179.224 176.870 0.014 0.000 1.085 295 L CA 2.033 56.882 54.840 0.015 0.000 0.755 295 L CB -0.810 41.264 42.059 0.026 0.000 0.904 295 L HN 0.439 nan 8.230 nan 0.000 0.435 296 T N -4.211 110.355 114.554 0.019 0.000 3.069 296 T HA 0.338 4.688 4.350 0.000 0.000 0.252 296 T C 1.309 176.018 174.700 0.016 0.000 1.053 296 T CA 0.142 62.251 62.100 0.015 0.000 0.964 296 T CB -0.288 68.596 68.868 0.026 0.000 1.005 296 T HN 0.557 nan 8.240 nan 0.000 0.532 297 G N 0.732 109.541 108.800 0.015 0.000 2.283 297 G HA2 -0.016 3.944 3.960 0.000 0.000 0.280 297 G HA3 -0.016 3.944 3.960 0.000 0.000 0.280 297 G C 0.359 175.275 174.900 0.028 0.000 1.029 297 G CA -0.084 45.027 45.100 0.017 0.000 0.840 297 G HN 1.050 nan 8.290 nan 0.000 0.505 298 G N -1.603 107.215 108.800 0.030 0.000 2.509 298 G HA2 0.738 4.698 3.960 0.000 0.000 0.328 298 G HA3 0.738 4.698 3.960 0.000 0.000 0.328 298 G C -0.234 174.681 174.900 0.026 0.000 1.194 298 G CA 0.153 45.276 45.100 0.038 0.000 0.967 298 G HN 0.534 nan 8.290 nan 0.000 0.488 299 T N 0.261 114.830 114.554 0.026 0.000 2.824 299 T HA 0.460 4.810 4.350 0.000 0.000 0.280 299 T C 0.296 175.003 174.700 0.012 0.000 0.995 299 T CA -0.354 61.756 62.100 0.016 0.000 1.009 299 T CB 1.484 70.360 68.868 0.014 0.000 0.955 299 T HN 0.675 nan 8.240 nan 0.000 0.452 300 V N 1.609 121.527 119.914 0.005 0.000 2.432 300 V HA 0.473 4.593 4.120 0.000 0.000 0.271 300 V C -0.098 175.996 176.094 0.001 0.000 1.046 300 V CA -0.811 61.490 62.300 0.001 0.000 0.945 300 V CB -0.127 31.692 31.823 -0.006 0.000 0.992 300 V HN 0.725 nan 8.190 nan 0.000 0.471 301 I N 4.633 125.204 120.570 0.002 0.000 2.241 301 I HA 0.242 4.412 4.170 0.000 0.000 0.294 301 I C 0.726 176.843 176.117 -0.000 0.000 1.145 301 I CA 0.752 62.053 61.300 0.001 0.000 1.261 301 I CB 0.115 38.116 38.000 0.003 0.000 1.475 301 I HN 0.663 nan 8.210 nan 0.000 0.533 302 S N 4.634 120.333 115.700 -0.002 0.000 2.513 302 S HA 0.241 4.711 4.470 0.000 0.000 0.276 302 S C 1.130 175.730 174.600 -0.001 0.000 1.254 302 S CA -0.786 57.413 58.200 -0.002 0.000 1.053 302 S CB 1.398 64.595 63.200 -0.004 0.000 0.958 302 S HN 0.462 nan 8.310 nan 0.000 0.491 303 E N 2.416 122.616 120.200 0.001 0.000 2.208 303 E HA -0.123 4.227 4.350 0.000 0.000 0.193 303 E C 0.885 177.485 176.600 0.001 0.000 0.988 303 E CA 0.849 57.250 56.400 0.002 0.000 0.828 303 E CB -0.063 29.639 29.700 0.004 0.000 0.763 303 E HN 0.728 nan 8.360 nan 0.000 0.478 304 E N 0.130 120.330 120.200 0.000 0.000 2.516 304 E HA -0.013 4.337 4.350 0.000 0.000 0.199 304 E C 1.429 178.029 176.600 -0.001 0.000 1.069 304 E CA 0.280 56.680 56.400 -0.000 0.000 0.876 304 E CB 0.042 29.742 29.700 -0.001 0.000 0.843 304 E HN 0.285 nan 8.360 nan 0.000 0.530 305 I N -2.026 118.543 120.570 -0.001 0.000 4.312 305 I HA 0.243 4.413 4.170 0.000 0.000 0.324 305 I C 1.531 177.647 176.117 -0.001 0.000 1.298 305 I CA 0.323 61.622 61.300 -0.001 0.000 1.231 305 I CB 0.990 38.989 38.000 -0.002 0.000 1.152 305 I HN 0.232 nan 8.210 nan 0.000 0.421 306 G N 1.439 110.239 108.800 -0.000 0.000 2.352 306 G HA2 -0.205 3.755 3.960 0.000 0.000 0.204 306 G HA3 -0.205 3.755 3.960 0.000 0.000 0.204 306 G C 0.368 175.267 174.900 -0.000 0.000 1.004 306 G CA -0.413 44.687 45.100 -0.000 0.000 0.648 306 G HN 0.165 nan 8.290 nan 0.000 0.491 307 M N 1.591 121.190 119.600 -0.001 0.000 2.248 307 M HA 0.522 5.002 4.480 0.000 0.000 0.345 307 M C 0.420 176.720 176.300 -0.000 0.000 1.243 307 M CA 0.715 56.014 55.300 -0.001 0.000 1.090 307 M CB 0.745 33.345 32.600 -0.001 0.000 1.683 307 M HN 0.277 nan 8.290 nan 0.000 0.450 308 E N 1.721 121.920 120.200 -0.001 0.000 2.281 308 E HA 0.374 4.724 4.350 0.000 0.000 0.257 308 E C 0.205 176.804 176.600 -0.002 0.000 0.971 308 E CA -0.644 55.756 56.400 -0.001 0.000 0.839 308 E CB 1.476 31.176 29.700 -0.001 0.000 1.238 308 E HN 0.738 nan 8.360 nan 0.000 0.412 309 L N 0.922 122.144 121.223 -0.001 0.000 2.217 309 L HA -0.061 4.279 4.340 0.000 0.000 0.211 309 L C 1.946 178.812 176.870 -0.007 0.000 1.107 309 L CA 0.849 55.687 54.840 -0.003 0.000 0.783 309 L CB -0.223 41.836 42.059 -0.000 0.000 0.919 309 L HN 0.568 nan 8.230 nan 0.000 0.442 310 E N 0.671 120.867 120.200 -0.006 0.000 2.268 310 E HA -0.163 4.187 4.350 0.000 0.000 0.195 310 E C 0.566 177.160 176.600 -0.010 0.000 0.995 310 E CA 0.834 57.229 56.400 -0.008 0.000 0.836 310 E CB 0.096 29.793 29.700 -0.006 0.000 0.763 310 E HN 0.313 nan 8.360 nan 0.000 0.491 311 K N 0.571 120.966 120.400 -0.009 0.000 3.000 311 K HA 0.334 4.654 4.320 0.000 0.000 0.239 311 K C -0.977 175.617 176.600 -0.010 0.000 1.269 311 K CA -0.208 56.074 56.287 -0.009 0.000 1.220 311 K CB 1.529 34.026 32.500 -0.006 0.000 1.645 311 K HN -0.032 nan 8.250 nan 0.000 0.423 312 A N 0.223 123.034 122.820 -0.015 0.000 2.459 312 A HA 0.666 4.986 4.320 0.000 0.000 0.296 312 A C -0.494 177.072 177.584 -0.031 0.000 1.039 312 A CA -0.651 51.375 52.037 -0.018 0.000 0.698 312 A CB 1.248 20.239 19.000 -0.015 0.000 1.261 312 A HN 0.214 nan 8.150 nan 0.000 0.405 313 T N 1.558 116.092 114.554 -0.033 0.000 2.905 313 T HA 0.463 4.813 4.350 0.000 0.000 0.283 313 T C 1.418 176.078 174.700 -0.065 0.000 1.031 313 T CA -0.564 61.505 62.100 -0.052 0.000 1.002 313 T CB 0.738 69.583 68.868 -0.039 0.000 1.200 313 T HN 0.406 nan 8.240 nan 0.000 0.560 314 L N 0.821 121.979 121.223 -0.109 0.000 2.043 314 L HA -0.173 4.167 4.340 0.000 0.000 0.212 314 L C 2.700 179.572 176.870 0.003 0.000 1.075 314 L CA 1.805 56.561 54.840 -0.141 0.000 0.752 314 L CB -1.100 40.832 42.059 -0.212 0.000 0.891 314 L HN 0.849 nan 8.230 nan 0.000 0.432 315 E N -0.442 119.765 120.200 0.012 0.000 2.273 315 E HA -0.267 4.083 4.350 0.000 0.000 0.198 315 E C 1.030 177.653 176.600 0.038 0.000 1.002 315 E CA 1.571 57.993 56.400 0.037 0.000 0.828 315 E CB -0.392 29.320 29.700 0.020 0.000 0.747 315 E HN 0.570 nan 8.360 nan 0.000 0.491 316 D N 0.306 120.721 120.400 0.025 0.000 2.271 316 D HA 0.039 4.679 4.640 0.000 0.000 0.206 316 D C 0.337 176.665 176.300 0.047 0.000 0.967 316 D CA 0.184 54.200 54.000 0.026 0.000 0.867 316 D CB 0.119 40.924 40.800 0.009 0.000 0.960 316 D HN 0.120 nan 8.370 nan 0.000 0.509 317 L N 1.240 122.505 121.223 0.069 0.000 2.426 317 L HA 0.281 4.621 4.340 0.000 0.000 0.271 317 L C 1.456 178.417 176.870 0.152 0.000 1.169 317 L CA -0.026 54.886 54.840 0.121 0.000 0.836 317 L CB 0.505 42.666 42.059 0.170 0.000 1.112 317 L HN -0.142 nan 8.230 nan 0.000 0.465 318 G N 1.999 110.870 108.800 0.119 0.000 2.621 318 G HA2 0.473 4.433 3.960 0.000 0.000 0.271 318 G HA3 0.473 4.433 3.960 0.000 0.000 0.271 318 G C -0.767 174.173 174.900 0.067 0.000 1.236 318 G CA -0.333 44.815 45.100 0.081 0.000 0.958 318 G HN 0.556 nan 8.290 nan 0.000 0.512 319 Q N -1.413 118.386 119.800 -0.002 0.000 2.320 319 Q HA 0.550 4.890 4.340 0.000 0.000 0.272 319 Q C -1.191 174.766 176.000 -0.072 0.000 1.023 319 Q CA -0.696 55.052 55.803 -0.092 0.000 0.855 319 Q CB 2.474 31.116 28.738 -0.160 0.000 1.367 319 Q HN 0.843 nan 8.270 nan 0.000 0.406 320 A N 1.705 124.472 122.820 -0.089 0.000 2.520 320 A HA 0.396 4.716 4.320 0.000 0.000 0.298 320 A C -0.234 177.302 177.584 -0.080 0.000 1.051 320 A CA -0.589 51.409 52.037 -0.065 0.000 0.690 320 A CB 1.514 20.493 19.000 -0.036 0.000 1.281 320 A HN 0.777 nan 8.150 nan 0.000 0.402 321 K N -0.138 120.222 120.400 -0.067 0.000 2.280 321 K HA -0.014 4.306 4.320 0.000 0.000 0.202 321 K C 0.724 177.289 176.600 -0.058 0.000 1.047 321 K CA 1.279 57.526 56.287 -0.066 0.000 0.942 321 K CB 0.062 32.531 32.500 -0.053 0.000 0.739 321 K HN 0.620 nan 8.250 nan 0.000 0.457 322 R N -1.521 118.949 120.500 -0.051 0.000 2.747 322 R HA 0.424 4.764 4.340 0.000 0.000 0.272 322 R C -2.046 174.227 176.300 -0.045 0.000 1.032 322 R CA -0.721 55.351 56.100 -0.045 0.000 0.896 322 R CB 2.519 32.795 30.300 -0.040 0.000 1.253 322 R HN -0.111 nan 8.270 nan 0.000 0.461 323 V N 1.512 121.400 119.914 -0.043 0.000 2.851 323 V HA 0.479 4.599 4.120 0.000 0.000 0.290 323 V C -1.770 174.297 176.094 -0.045 0.000 1.330 323 V CA -0.551 61.719 62.300 -0.050 0.000 0.944 323 V CB 1.827 33.624 31.823 -0.043 0.000 1.090 323 V HN 0.582 nan 8.190 nan 0.000 0.436 324 V N 5.625 125.505 119.914 -0.056 0.000 2.495 324 V HA 0.872 4.992 4.120 0.000 0.000 0.298 324 V C -0.716 175.353 176.094 -0.041 0.000 1.031 324 V CA -0.461 61.817 62.300 -0.036 0.000 0.871 324 V CB 1.634 33.439 31.823 -0.030 0.000 0.988 324 V HN 0.792 nan 8.190 nan 0.000 0.432 325 I N 6.184 126.763 120.570 0.014 0.000 2.569 325 I HA 0.585 4.755 4.170 0.000 0.000 0.296 325 I C 0.168 176.371 176.117 0.142 0.000 1.028 325 I CA -0.255 61.076 61.300 0.051 0.000 1.082 325 I CB 2.030 40.094 38.000 0.107 0.000 1.264 325 I HN 0.991 nan 8.210 nan 0.000 0.429 326 N N 4.280 123.028 118.700 0.080 0.000 3.167 326 N HA 0.328 5.068 4.740 0.000 0.000 0.323 326 N C 0.562 175.911 175.510 -0.268 0.000 1.478 326 N CA -0.805 52.307 53.050 0.103 0.000 0.753 326 N CB 1.151 39.667 38.487 0.048 0.000 1.721 326 N HN 0.439 nan 8.380 nan 0.000 0.618 327 K N -0.193 120.020 120.400 -0.311 0.000 2.137 327 K HA -0.260 4.060 4.320 0.000 0.000 0.216 327 K C -0.338 175.972 176.600 -0.482 0.000 1.052 327 K CA 3.042 58.996 56.287 -0.555 0.000 0.939 327 K CB -0.335 32.065 32.500 -0.167 0.000 0.724 327 K HN 0.803 nan 8.250 nan 0.000 0.465 328 D N -2.203 118.049 120.400 -0.247 0.000 2.783 328 D HA 0.104 4.744 4.640 0.000 0.000 0.306 328 D C -1.081 175.171 176.300 -0.080 0.000 1.633 328 D CA -0.456 53.460 54.000 -0.141 0.000 0.796 328 D CB 0.817 41.567 40.800 -0.083 0.000 1.230 328 D HN -0.095 nan 8.370 nan 0.000 0.441 329 T N -0.328 114.166 114.554 -0.099 0.000 2.971 329 T HA 0.608 4.959 4.350 0.000 0.000 0.304 329 T C -0.801 173.800 174.700 -0.165 0.000 1.038 329 T CA -0.559 61.478 62.100 -0.106 0.000 1.007 329 T CB 2.117 70.934 68.868 -0.084 0.000 1.055 329 T HN -0.111 nan 8.240 nan 0.000 0.451 330 T N 2.436 116.791 114.554 -0.332 0.000 2.792 330 T HA 0.694 5.044 4.350 0.000 0.000 0.280 330 T C -0.313 174.015 174.700 -0.620 0.000 0.990 330 T CA -0.589 61.222 62.100 -0.483 0.000 0.960 330 T CB 1.448 69.930 68.868 -0.643 0.000 0.939 330 T HN 0.736 nan 8.240 nan 0.000 0.439 331 T N 3.578 117.918 114.554 -0.355 0.000 2.890 331 T HA 0.620 4.970 4.350 0.000 0.000 0.295 331 T C -0.341 174.259 174.700 -0.168 0.000 0.993 331 T CA -0.958 60.983 62.100 -0.264 0.000 0.979 331 T CB 0.104 68.873 68.868 -0.166 0.000 0.967 331 T HN 0.622 nan 8.240 nan 0.000 0.441 332 I N 2.949 123.442 120.570 -0.129 0.000 2.392 332 I HA 0.683 4.853 4.170 0.000 0.000 0.295 332 I C -0.966 175.124 176.117 -0.045 0.000 0.985 332 I CA -1.236 60.026 61.300 -0.063 0.000 1.221 332 I CB 1.298 39.288 38.000 -0.015 0.000 1.366 332 I HN 0.560 nan 8.210 nan 0.000 0.467 333 I N 4.943 125.488 120.570 -0.042 0.000 2.389 333 I HA 0.306 4.476 4.170 0.000 0.000 0.288 333 I C -0.586 175.512 176.117 -0.033 0.000 0.999 333 I CA -0.357 60.921 61.300 -0.037 0.000 1.129 333 I CB 1.300 39.276 38.000 -0.041 0.000 1.288 333 I HN 0.708 nan 8.210 nan 0.000 0.444 334 D N 5.096 125.480 120.400 -0.027 0.000 4.044 334 D HA -0.117 4.523 4.640 0.000 0.000 0.242 334 D C -0.103 176.180 176.300 -0.027 0.000 1.076 334 D CA 0.762 54.746 54.000 -0.026 0.000 1.171 334 D CB -0.099 40.682 40.800 -0.030 0.000 0.866 334 D HN 0.818 nan 8.370 nan 0.000 0.413 335 G N 1.435 110.224 108.800 -0.018 0.000 2.372 335 G HA2 0.442 4.403 3.960 0.000 0.000 0.283 335 G HA3 0.442 4.403 3.960 0.000 0.000 0.283 335 G C 1.384 176.273 174.900 -0.018 0.000 1.177 335 G CA -0.344 44.747 45.100 -0.015 0.000 0.842 335 G HN 0.345 nan 8.290 nan 0.000 0.503 336 V N 2.550 122.449 119.914 -0.024 0.000 3.305 336 V HA 0.041 4.161 4.120 0.000 0.000 0.269 336 V C 2.049 178.136 176.094 -0.011 0.000 1.157 336 V CA 0.565 62.851 62.300 -0.023 0.000 1.157 336 V CB -1.203 30.599 31.823 -0.035 0.000 0.772 336 V HN 0.775 nan 8.190 nan 0.000 0.498 337 G N 1.197 109.994 108.800 -0.004 0.000 2.265 337 G HA2 0.053 4.013 3.960 0.000 0.000 0.240 337 G HA3 0.053 4.013 3.960 0.000 0.000 0.240 337 G C 0.110 175.009 174.900 -0.001 0.000 1.270 337 G CA -0.196 44.904 45.100 0.001 0.000 0.901 337 G HN 0.300 nan 8.290 nan 0.000 0.507 338 E N 1.686 121.886 120.200 0.000 0.000 2.481 338 E HA -0.037 4.313 4.350 0.000 0.000 0.263 338 E C 1.249 177.848 176.600 -0.002 0.000 0.992 338 E CA -0.164 56.235 56.400 -0.001 0.000 0.938 338 E CB 0.775 30.475 29.700 0.000 0.000 0.933 338 E HN 0.539 nan 8.360 nan 0.000 0.453 339 E N 2.088 122.286 120.200 -0.003 0.000 2.077 339 E HA -0.176 4.174 4.350 0.000 0.000 0.193 339 E C 1.749 178.347 176.600 -0.002 0.000 0.989 339 E CA 1.386 57.784 56.400 -0.003 0.000 0.800 339 E CB -0.216 29.482 29.700 -0.004 0.000 0.746 339 E HN 0.586 nan 8.360 nan 0.000 0.452 340 A N 1.076 123.895 122.820 -0.002 0.000 1.978 340 A HA -0.112 4.208 4.320 0.000 0.000 0.220 340 A C 2.325 179.908 177.584 -0.001 0.000 1.170 340 A CA 2.063 54.099 52.037 -0.002 0.000 0.636 340 A CB -0.386 18.613 19.000 -0.001 0.000 0.810 340 A HN 0.268 nan 8.150 nan 0.000 0.448 341 A N -0.185 122.635 122.820 -0.001 0.000 1.861 341 A HA 0.105 4.425 4.320 0.000 0.000 0.212 341 A C 2.066 179.649 177.584 -0.001 0.000 1.199 341 A CA 1.175 53.212 52.037 -0.000 0.000 0.613 341 A CB -0.507 18.493 19.000 0.001 0.000 0.846 341 A HN 0.431 nan 8.150 nan 0.000 0.446 342 I N -0.292 120.277 120.570 -0.001 0.000 2.226 342 I HA -0.255 3.915 4.170 0.000 0.000 0.245 342 I C 2.520 178.636 176.117 -0.002 0.000 1.100 342 I CA 1.101 62.400 61.300 -0.001 0.000 1.374 342 I CB -0.269 37.731 38.000 -0.000 0.000 1.057 342 I HN 0.243 nan 8.210 nan 0.000 0.413 343 Q N 0.663 120.462 119.800 -0.003 0.000 2.167 343 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 343 Q C 2.320 178.317 176.000 -0.004 0.000 0.970 343 Q CA 1.518 57.319 55.803 -0.003 0.000 0.855 343 Q CB -0.883 27.853 28.738 -0.003 0.000 0.911 343 Q HN 0.577 nan 8.270 nan 0.000 0.438 344 G N 0.416 109.214 108.800 -0.003 0.000 2.404 344 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 344 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 344 G C 1.684 176.581 174.900 -0.005 0.000 1.174 344 G CA 0.806 45.904 45.100 -0.004 0.000 0.780 344 G HN 0.280 nan 8.290 nan 0.000 0.537 345 R N 0.006 120.503 120.500 -0.005 0.000 2.096 345 R HA 0.003 4.343 4.340 0.000 0.000 0.235 345 R C 2.652 178.947 176.300 -0.008 0.000 1.127 345 R CA 1.206 57.302 56.100 -0.007 0.000 0.968 345 R CB -0.703 29.593 30.300 -0.006 0.000 0.861 345 R HN 0.220 nan 8.270 nan 0.000 0.440 346 V N 0.663 120.573 119.914 -0.007 0.000 2.287 346 V HA -0.277 3.843 4.120 0.000 0.000 0.248 346 V C 2.336 178.425 176.094 -0.009 0.000 1.053 346 V CA 2.056 64.352 62.300 -0.008 0.000 1.027 346 V CB -0.974 30.845 31.823 -0.006 0.000 0.646 346 V HN 0.557 nan 8.190 nan 0.000 0.447 347 A N -0.990 121.826 122.820 -0.007 0.000 1.940 347 A HA -0.316 4.004 4.320 0.000 0.000 0.219 347 A C 2.176 179.755 177.584 -0.008 0.000 1.176 347 A CA 2.155 54.188 52.037 -0.007 0.000 0.631 347 A CB -0.491 18.506 19.000 -0.006 0.000 0.814 347 A HN 0.661 nan 8.150 nan 0.000 0.446 348 Q N -0.617 119.178 119.800 -0.009 0.000 2.020 348 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 348 Q C 2.078 178.071 176.000 -0.012 0.000 0.982 348 Q CA 1.726 57.523 55.803 -0.010 0.000 0.838 348 Q CB -0.337 28.395 28.738 -0.010 0.000 0.899 348 Q HN 0.771 nan 8.270 nan 0.000 0.423 349 I N 0.199 120.760 120.570 -0.014 0.000 2.252 349 I HA -0.255 3.915 4.170 0.000 0.000 0.245 349 I C 2.461 178.568 176.117 -0.017 0.000 1.102 349 I CA 0.852 62.141 61.300 -0.018 0.000 1.385 349 I CB -0.313 37.675 38.000 -0.021 0.000 1.064 349 I HN 0.110 nan 8.210 nan 0.000 0.414 350 R N 0.613 121.104 120.500 -0.014 0.000 2.096 350 R HA -0.243 4.097 4.340 0.000 0.000 0.240 350 R C 2.253 178.546 176.300 -0.012 0.000 1.139 350 R CA 1.689 57.781 56.100 -0.013 0.000 0.952 350 R CB -0.732 29.562 30.300 -0.010 0.000 0.854 350 R HN 0.540 nan 8.270 nan 0.000 0.436 351 Q N 0.953 120.747 119.800 -0.010 0.000 2.030 351 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 351 Q C 2.013 178.007 176.000 -0.010 0.000 0.986 351 Q CA 1.712 57.509 55.803 -0.009 0.000 0.843 351 Q CB -0.018 28.715 28.738 -0.008 0.000 0.904 351 Q HN 0.428 nan 8.270 nan 0.000 0.420 352 Q N -0.056 119.736 119.800 -0.012 0.000 2.248 352 Q HA -0.174 4.167 4.340 0.000 0.000 0.208 352 Q C 1.970 177.961 176.000 -0.015 0.000 0.984 352 Q CA 1.301 57.096 55.803 -0.014 0.000 0.875 352 Q CB -0.165 28.562 28.738 -0.018 0.000 0.910 352 Q HN 0.509 nan 8.270 nan 0.000 0.433 353 I N 1.087 121.647 120.570 -0.016 0.000 2.614 353 I HA -0.240 3.930 4.170 0.000 0.000 0.258 353 I C 2.439 178.550 176.117 -0.010 0.000 1.189 353 I CA 0.927 62.218 61.300 -0.016 0.000 1.462 353 I CB -0.539 37.451 38.000 -0.017 0.000 1.092 353 I HN 0.319 nan 8.210 nan 0.000 0.442 354 E N 1.742 121.937 120.200 -0.008 0.000 2.209 354 E HA -0.296 4.054 4.350 0.000 0.000 0.196 354 E C 1.610 178.208 176.600 -0.003 0.000 0.993 354 E CA 1.433 57.830 56.400 -0.005 0.000 0.819 354 E CB -0.113 29.584 29.700 -0.005 0.000 0.745 354 E HN 0.486 nan 8.360 nan 0.000 0.477 355 E N 1.244 121.442 120.200 -0.004 0.000 2.033 355 E HA -0.118 4.232 4.350 0.000 0.000 0.199 355 E C 1.044 177.645 176.600 0.002 0.000 1.011 355 E CA 1.991 58.391 56.400 -0.001 0.000 0.815 355 E CB -0.437 29.262 29.700 -0.002 0.000 0.755 355 E HN 0.491 nan 8.360 nan 0.000 0.451 356 A N -0.486 122.335 122.820 0.002 0.000 2.687 356 A HA -0.268 4.052 4.320 0.000 0.000 0.299 356 A C 1.229 178.821 177.584 0.013 0.000 1.497 356 A CA 1.183 53.224 52.037 0.007 0.000 0.751 356 A CB -2.348 16.655 19.000 0.005 0.000 1.048 356 A HN 0.311 nan 8.150 nan 0.000 0.464 357 T N -1.214 113.350 114.554 0.016 0.000 3.043 357 T HA 0.350 4.700 4.350 0.000 0.000 0.263 357 T C 0.796 175.514 174.700 0.031 0.000 1.094 357 T CA 1.160 63.273 62.100 0.020 0.000 1.127 357 T CB 0.118 68.997 68.868 0.019 0.000 0.905 357 T HN 1.436 nan 8.240 nan 0.000 0.490 358 S N -0.158 115.567 115.700 0.043 0.000 2.537 358 S HA 0.300 4.770 4.470 0.000 0.000 0.270 358 S C -0.982 173.660 174.600 0.069 0.000 1.142 358 S CA -0.697 57.543 58.200 0.066 0.000 0.870 358 S CB 1.618 64.880 63.200 0.103 0.000 1.112 358 S HN 0.017 nan 8.310 nan 0.000 0.466 359 D N 1.297 121.742 120.400 0.075 0.000 2.371 359 D HA 0.066 4.706 4.640 0.000 0.000 0.221 359 D C 0.902 177.259 176.300 0.097 0.000 0.986 359 D CA 0.754 54.793 54.000 0.066 0.000 0.899 359 D CB 0.003 40.838 40.800 0.057 0.000 0.902 359 D HN 0.569 nan 8.370 nan 0.000 0.530 360 Y N 0.824 121.124 120.300 0.000 0.000 2.301 360 Y HA -0.012 4.538 4.550 0.000 0.000 0.295 360 Y C 1.240 177.135 175.900 -0.008 0.000 1.119 360 Y CA 1.135 59.235 58.100 -0.000 0.000 1.162 360 Y CB 0.191 38.653 38.460 0.002 0.000 1.046 360 Y HN -0.173 nan 8.280 nan 0.000 0.538 361 D N -0.492 119.942 120.400 0.057 0.000 2.149 361 D HA -0.079 4.562 4.640 0.000 0.000 0.201 361 D C 2.134 178.393 176.300 -0.068 0.000 0.972 361 D CA 0.961 54.946 54.000 -0.025 0.000 0.835 361 D CB -0.128 40.697 40.800 0.041 0.000 0.966 361 D HN 0.164 nan 8.370 nan 0.000 0.476 362 R N 0.563 121.042 120.500 -0.036 0.000 2.073 362 R HA -0.115 4.225 4.340 0.000 0.000 0.234 362 R C 2.084 178.346 176.300 -0.063 0.000 1.134 362 R CA 1.185 57.263 56.100 -0.037 0.000 0.952 362 R CB -0.043 30.249 30.300 -0.013 0.000 0.850 362 R HN 0.226 nan 8.270 nan 0.000 0.433 363 E N 0.330 120.481 120.200 -0.082 0.000 2.150 363 E HA -0.216 4.134 4.350 0.000 0.000 0.193 363 E C 1.658 178.167 176.600 -0.152 0.000 0.985 363 E CA 1.143 57.484 56.400 -0.098 0.000 0.814 363 E CB 0.205 29.855 29.700 -0.083 0.000 0.752 363 E HN 0.028 nan 8.360 nan 0.000 0.466 364 K N 0.211 120.466 120.400 -0.241 0.000 2.116 364 K HA 0.021 4.341 4.320 0.000 0.000 0.203 364 K C 2.070 178.576 176.600 -0.157 0.000 1.052 364 K CA 0.536 56.660 56.287 -0.271 0.000 0.952 364 K CB 0.040 32.276 32.500 -0.440 0.000 0.729 364 K HN 0.117 nan 8.250 nan 0.000 0.446 365 L N 0.171 121.322 121.223 -0.120 0.000 2.217 365 L HA -0.090 4.250 4.340 0.000 0.000 0.211 365 L C 2.359 179.193 176.870 -0.060 0.000 1.107 365 L CA 0.746 55.539 54.840 -0.078 0.000 0.783 365 L CB -0.233 41.791 42.059 -0.059 0.000 0.919 365 L HN 0.208 nan 8.230 nan 0.000 0.442 366 Q N 0.742 120.505 119.800 -0.061 0.000 2.079 366 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 366 Q C 1.977 177.953 176.000 -0.039 0.000 0.974 366 Q CA 1.579 57.356 55.803 -0.043 0.000 0.840 366 Q CB 0.017 28.732 28.738 -0.040 0.000 0.898 366 Q HN 0.409 nan 8.270 nan 0.000 0.430 367 E N -0.573 119.597 120.200 -0.051 0.000 2.209 367 E HA -0.192 4.158 4.350 0.000 0.000 0.196 367 E C 2.057 178.641 176.600 -0.027 0.000 0.993 367 E CA 0.829 57.207 56.400 -0.038 0.000 0.819 367 E CB 0.010 29.680 29.700 -0.049 0.000 0.745 367 E HN 0.248 nan 8.360 nan 0.000 0.477 368 R N -0.030 120.448 120.500 -0.037 0.000 2.062 368 R HA -0.061 4.279 4.340 0.000 0.000 0.226 368 R C 2.397 178.686 176.300 -0.018 0.000 1.125 368 R CA 0.870 56.953 56.100 -0.028 0.000 0.966 368 R CB -0.086 30.189 30.300 -0.041 0.000 0.861 368 R HN 0.037 nan 8.270 nan 0.000 0.433 369 V N 1.208 121.110 119.914 -0.021 0.000 2.332 369 V HA -0.283 3.837 4.120 0.000 0.000 0.248 369 V C 2.441 178.530 176.094 -0.009 0.000 1.055 369 V CA 2.012 64.303 62.300 -0.015 0.000 1.038 369 V CB -0.855 30.958 31.823 -0.016 0.000 0.651 369 V HN 0.410 nan 8.190 nan 0.000 0.450 370 A N 0.190 123.005 122.820 -0.009 0.000 1.851 370 A HA -0.247 4.074 4.320 0.000 0.000 0.216 370 A C 2.310 179.895 177.584 0.003 0.000 1.195 370 A CA 2.088 54.123 52.037 -0.004 0.000 0.622 370 A CB -0.547 18.450 19.000 -0.005 0.000 0.831 370 A HN 0.465 nan 8.150 nan 0.000 0.444 371 K N -0.943 119.463 120.400 0.009 0.000 2.074 371 K HA -0.162 4.158 4.320 0.000 0.000 0.209 371 K C 1.941 178.553 176.600 0.019 0.000 1.048 371 K CA 1.382 57.682 56.287 0.022 0.000 0.926 371 K CB -0.710 31.816 32.500 0.042 0.000 0.713 371 K HN 0.399 nan 8.250 nan 0.000 0.444 372 L N 0.747 121.978 121.223 0.013 0.000 2.007 372 L HA -0.033 4.307 4.340 0.000 0.000 0.205 372 L C 2.199 179.072 176.870 0.005 0.000 1.073 372 L CA 1.972 56.819 54.840 0.011 0.000 0.744 372 L CB -0.871 41.191 42.059 0.005 0.000 0.898 372 L HN 0.142 nan 8.230 nan 0.000 0.435 373 A N -1.419 121.402 122.820 0.001 0.000 2.132 373 A HA 0.199 4.519 4.320 0.000 0.000 0.213 373 A C 2.156 179.739 177.584 -0.002 0.000 1.154 373 A CA 0.796 52.833 52.037 -0.001 0.000 0.753 373 A CB -0.989 18.009 19.000 -0.003 0.000 0.826 373 A HN 0.492 nan 8.150 nan 0.000 0.469 374 G N -0.438 108.361 108.800 -0.001 0.000 2.421 374 G HA2 0.369 4.329 3.960 0.000 0.000 0.217 374 G HA3 0.369 4.329 3.960 0.000 0.000 0.217 374 G C 1.097 175.996 174.900 -0.003 0.000 1.143 374 G CA 0.673 45.772 45.100 -0.002 0.000 0.784 374 G HN 1.648 nan 8.290 nan 0.000 0.541 375 G N -1.774 107.025 108.800 -0.001 0.000 2.828 375 G HA2 0.035 3.995 3.960 0.000 0.000 0.463 375 G HA3 0.035 3.995 3.960 0.000 0.000 0.463 375 G C -0.732 174.163 174.900 -0.008 0.000 1.394 375 G CA -0.357 44.740 45.100 -0.004 0.000 0.862 375 G HN 0.973 nan 8.290 nan 0.000 0.540 376 V N 0.562 120.469 119.914 -0.013 0.000 2.531 376 V HA 0.732 4.852 4.120 0.000 0.000 0.301 376 V C 0.755 176.837 176.094 -0.021 0.000 1.034 376 V CA -0.075 62.213 62.300 -0.019 0.000 0.865 376 V CB 1.401 33.209 31.823 -0.025 0.000 0.995 376 V HN 2.054 nan 8.190 nan 0.000 0.424 377 A N 4.714 127.521 122.820 -0.022 0.000 2.309 377 A HA 0.719 5.039 4.320 0.000 0.000 0.290 377 A C -0.152 177.416 177.584 -0.026 0.000 1.206 377 A CA -0.372 51.652 52.037 -0.022 0.000 0.850 377 A CB 0.865 19.853 19.000 -0.020 0.000 1.118 377 A HN 1.413 nan 8.150 nan 0.000 0.523 378 V N 2.109 122.008 119.914 -0.025 0.000 2.435 378 V HA 0.723 4.843 4.120 0.000 0.000 0.290 378 V C -0.332 175.747 176.094 -0.025 0.000 1.030 378 V CA -0.681 61.603 62.300 -0.027 0.000 0.881 378 V CB 0.992 32.799 31.823 -0.028 0.000 0.983 378 V HN 0.632 nan 8.190 nan 0.000 0.445 379 I N 5.142 125.696 120.570 -0.027 0.000 2.321 379 I HA 0.458 4.628 4.170 0.000 0.000 0.291 379 I C 0.238 176.341 176.117 -0.023 0.000 0.998 379 I CA -0.486 60.800 61.300 -0.024 0.000 1.227 379 I CB 1.523 39.508 38.000 -0.025 0.000 1.368 379 I HN 0.634 nan 8.210 nan 0.000 0.466 380 K N 6.005 126.394 120.400 -0.019 0.000 2.263 380 K HA 0.423 4.743 4.320 0.000 0.000 0.272 380 K C -0.882 175.709 176.600 -0.016 0.000 1.033 380 K CA -0.657 55.619 56.287 -0.018 0.000 0.884 380 K CB 2.065 34.555 32.500 -0.017 0.000 1.107 380 K HN 0.307 nan 8.250 nan 0.000 0.460 381 V N 3.062 122.967 119.914 -0.015 0.000 2.405 381 V HA 0.152 4.272 4.120 0.000 0.000 0.264 381 V C 0.808 176.895 176.094 -0.011 0.000 1.048 381 V CA -0.462 61.830 62.300 -0.013 0.000 0.966 381 V CB 0.857 32.672 31.823 -0.013 0.000 1.015 381 V HN 0.884 nan 8.190 nan 0.000 0.477 382 G N 3.633 112.427 108.800 -0.010 0.000 2.420 382 G HA2 0.740 4.700 3.960 0.000 0.000 0.284 382 G HA3 0.740 4.700 3.960 0.000 0.000 0.284 382 G C -0.344 174.551 174.900 -0.008 0.000 1.177 382 G CA 0.293 45.388 45.100 -0.009 0.000 0.841 382 G HN 1.192 nan 8.290 nan 0.000 0.527 383 A N -0.020 122.795 122.820 -0.007 0.000 2.586 383 A HA 0.794 5.114 4.320 0.000 0.000 0.290 383 A C 0.706 178.286 177.584 -0.006 0.000 1.086 383 A CA 0.351 52.384 52.037 -0.007 0.000 0.665 383 A CB 0.537 19.533 19.000 -0.006 0.000 1.279 383 A HN 1.717 nan 8.150 nan 0.000 0.423 384 A N -0.350 122.467 122.820 -0.006 0.000 1.855 384 A HA 0.429 4.749 4.320 0.000 0.000 0.213 384 A C 1.402 178.984 177.584 -0.005 0.000 1.195 384 A CA 2.286 54.320 52.037 -0.005 0.000 0.610 384 A CB -0.633 18.364 19.000 -0.005 0.000 0.837 384 A HN 1.831 nan 8.150 nan 0.000 0.444 385 T N -2.286 112.265 114.554 -0.005 0.000 2.940 385 T HA 0.359 4.709 4.350 0.000 0.000 0.288 385 T C 0.726 175.424 174.700 -0.005 0.000 1.033 385 T CA -0.010 62.087 62.100 -0.005 0.000 1.033 385 T CB 1.632 70.498 68.868 -0.004 0.000 1.079 385 T HN 0.377 nan 8.240 nan 0.000 0.496 386 E N 1.127 121.324 120.200 -0.005 0.000 2.153 386 E HA -0.097 4.253 4.350 0.000 0.000 0.194 386 E C 1.904 178.502 176.600 -0.005 0.000 0.988 386 E CA 1.245 57.642 56.400 -0.005 0.000 0.811 386 E CB -0.038 29.659 29.700 -0.005 0.000 0.746 386 E HN 0.574 nan 8.360 nan 0.000 0.466 387 V N 0.953 120.864 119.914 -0.004 0.000 2.261 387 V HA -0.249 3.871 4.120 0.000 0.000 0.246 387 V C 2.345 178.436 176.094 -0.004 0.000 1.047 387 V CA 2.135 64.433 62.300 -0.004 0.000 1.015 387 V CB -0.665 31.156 31.823 -0.003 0.000 0.642 387 V HN 0.313 nan 8.190 nan 0.000 0.446 388 E N -0.477 119.720 120.200 -0.004 0.000 2.070 388 E HA -0.282 4.068 4.350 0.000 0.000 0.197 388 E C 2.262 178.859 176.600 -0.005 0.000 1.004 388 E CA 1.821 58.218 56.400 -0.004 0.000 0.805 388 E CB -0.142 29.555 29.700 -0.005 0.000 0.744 388 E HN 0.440 nan 8.360 nan 0.000 0.451 389 M N 0.670 120.267 119.600 -0.005 0.000 2.126 389 M HA -0.215 4.265 4.480 0.000 0.000 0.259 389 M C 1.918 178.215 176.300 -0.006 0.000 1.073 389 M CA 1.792 57.089 55.300 -0.006 0.000 1.103 389 M CB -0.341 32.255 32.600 -0.007 0.000 1.284 389 M HN -0.065 nan 8.290 nan 0.000 0.420 390 K N -0.415 119.982 120.400 -0.006 0.000 2.515 390 K HA -0.127 4.193 4.320 0.000 0.000 0.196 390 K C 1.806 178.404 176.600 -0.003 0.000 1.038 390 K CA 0.441 56.725 56.287 -0.005 0.000 0.967 390 K CB 0.036 32.533 32.500 -0.004 0.000 0.780 390 K HN 0.344 nan 8.250 nan 0.000 0.483 391 E N 1.502 121.700 120.200 -0.003 0.000 2.057 391 E HA -0.106 4.244 4.350 0.000 0.000 0.190 391 E C 1.769 178.367 176.600 -0.002 0.000 0.969 391 E CA 0.986 57.385 56.400 -0.002 0.000 0.812 391 E CB 0.216 29.915 29.700 -0.002 0.000 0.777 391 E HN 0.097 nan 8.360 nan 0.000 0.455 392 K N 1.089 121.487 120.400 -0.004 0.000 2.032 392 K HA -0.172 4.148 4.320 0.000 0.000 0.209 392 K C 2.283 178.879 176.600 -0.006 0.000 1.048 392 K CA 1.418 57.702 56.287 -0.005 0.000 0.927 392 K CB -0.101 32.395 32.500 -0.006 0.000 0.712 392 K HN -0.089 nan 8.250 nan 0.000 0.441 393 K N 0.113 120.509 120.400 -0.007 0.000 2.113 393 K HA -0.195 4.125 4.320 0.000 0.000 0.208 393 K C 1.853 178.449 176.600 -0.007 0.000 1.047 393 K CA 1.459 57.740 56.287 -0.009 0.000 0.928 393 K CB -0.131 32.363 32.500 -0.010 0.000 0.716 393 K HN 0.247 nan 8.250 nan 0.000 0.446 394 A N 0.947 123.766 122.820 -0.002 0.000 1.897 394 A HA -0.100 4.220 4.320 0.000 0.000 0.215 394 A C 2.072 179.661 177.584 0.009 0.000 1.181 394 A CA 1.111 53.150 52.037 0.004 0.000 0.620 394 A CB -0.300 18.704 19.000 0.006 0.000 0.821 394 A HN 0.292 nan 8.150 nan 0.000 0.443 395 R N -0.699 119.805 120.500 0.005 0.000 2.115 395 R HA -0.020 4.320 4.340 0.000 0.000 0.226 395 R C 1.956 178.259 176.300 0.006 0.000 1.100 395 R CA 1.135 57.240 56.100 0.008 0.000 0.980 395 R CB -0.347 29.955 30.300 0.003 0.000 0.875 395 R HN 0.379 nan 8.270 nan 0.000 0.445 396 V N 1.040 120.953 119.914 -0.003 0.000 2.295 396 V HA -0.256 3.864 4.120 0.000 0.000 0.246 396 V C 1.886 177.969 176.094 -0.018 0.000 1.049 396 V CA 1.898 64.192 62.300 -0.010 0.000 1.024 396 V CB -0.371 31.442 31.823 -0.016 0.000 0.648 396 V HN 0.338 nan 8.190 nan 0.000 0.447 397 E N -0.320 119.867 120.200 -0.021 0.000 2.110 397 E HA -0.220 4.130 4.350 0.000 0.000 0.193 397 E C 2.013 178.614 176.600 0.002 0.000 0.988 397 E CA 1.304 57.677 56.400 -0.044 0.000 0.804 397 E CB -0.142 29.537 29.700 -0.035 0.000 0.745 397 E HN 0.583 nan 8.360 nan 0.000 0.458 398 D N 0.133 120.563 120.400 0.050 0.000 2.097 398 D HA -0.148 4.492 4.640 0.000 0.000 0.195 398 D C 1.889 178.243 176.300 0.090 0.000 0.989 398 D CA 1.366 55.423 54.000 0.095 0.000 0.827 398 D CB -0.177 40.655 40.800 0.054 0.000 0.966 398 D HN 0.171 nan 8.370 nan 0.000 0.456 399 A N 0.883 123.728 122.820 0.042 0.000 1.855 399 A HA -0.128 4.192 4.320 0.000 0.000 0.215 399 A C 2.330 179.934 177.584 0.033 0.000 1.191 399 A CA 0.996 53.052 52.037 0.032 0.000 0.613 399 A CB -0.995 18.012 19.000 0.013 0.000 0.829 399 A HN 0.236 nan 8.150 nan 0.000 0.442 400 L N -0.974 120.250 121.223 0.002 0.000 2.010 400 L HA -0.320 4.020 4.340 0.000 0.000 0.219 400 L C 2.616 179.490 176.870 0.007 0.000 1.077 400 L CA 2.419 57.243 54.840 -0.026 0.000 0.773 400 L CB -0.500 41.508 42.059 -0.086 0.000 0.892 400 L HN 0.530 nan 8.230 nan 0.000 0.436 401 H N -0.537 118.531 119.070 -0.004 0.000 2.265 401 H HA -0.191 4.365 4.556 0.000 0.000 0.295 401 H C 2.139 177.467 175.328 0.000 0.000 1.084 401 H CA 1.805 57.852 56.048 -0.003 0.000 1.261 401 H CB -0.568 29.192 29.762 -0.004 0.000 1.360 401 H HN 0.547 nan 8.280 nan 0.000 0.487 402 A N -0.172 122.734 122.820 0.144 0.000 2.019 402 A HA -0.133 4.187 4.320 0.000 0.000 0.219 402 A C 2.582 180.198 177.584 0.054 0.000 1.164 402 A CA 1.980 54.060 52.037 0.072 0.000 0.644 402 A CB -0.606 18.422 19.000 0.047 0.000 0.805 402 A HN 0.502 nan 8.150 nan 0.000 0.449 403 T N -0.697 113.886 114.554 0.049 0.000 2.851 403 T HA -0.059 4.291 4.350 0.000 0.000 0.262 403 T C 2.045 176.763 174.700 0.031 0.000 1.043 403 T CA 1.093 63.212 62.100 0.031 0.000 1.140 403 T CB -0.188 68.691 68.868 0.018 0.000 0.872 403 T HN 0.473 nan 8.240 nan 0.000 0.446 404 R N 1.016 121.540 120.500 0.040 0.000 2.091 404 R HA -0.014 4.326 4.340 0.000 0.000 0.238 404 R C 2.756 179.083 176.300 0.044 0.000 1.136 404 R CA 1.390 57.514 56.100 0.039 0.000 0.959 404 R CB -0.438 29.890 30.300 0.048 0.000 0.856 404 R HN 0.388 nan 8.270 nan 0.000 0.437 405 A N 0.750 123.604 122.820 0.055 0.000 1.929 405 A HA -0.017 4.303 4.320 0.000 0.000 0.216 405 A C 2.286 179.890 177.584 0.032 0.000 1.176 405 A CA 1.403 53.466 52.037 0.045 0.000 0.628 405 A CB -0.396 18.630 19.000 0.044 0.000 0.816 405 A HN 0.389 nan 8.150 nan 0.000 0.444 406 A N -0.436 122.402 122.820 0.030 0.000 1.930 406 A HA 0.056 4.376 4.320 0.000 0.000 0.217 406 A C 2.193 179.789 177.584 0.020 0.000 1.175 406 A CA 1.628 53.678 52.037 0.023 0.000 0.627 406 A CB -0.810 18.202 19.000 0.021 0.000 0.815 406 A HN 0.339 nan 8.150 nan 0.000 0.443 407 V N 0.151 120.078 119.914 0.020 0.000 2.261 407 V HA -0.291 3.829 4.120 0.000 0.000 0.246 407 V C 2.417 178.522 176.094 0.018 0.000 1.047 407 V CA 2.345 64.655 62.300 0.017 0.000 1.015 407 V CB -0.938 30.894 31.823 0.016 0.000 0.642 407 V HN 0.631 nan 8.190 nan 0.000 0.446 408 E N -0.086 120.126 120.200 0.021 0.000 2.058 408 E HA -0.217 4.133 4.350 0.000 0.000 0.194 408 E C 1.721 178.332 176.600 0.019 0.000 0.997 408 E CA 1.693 58.106 56.400 0.021 0.000 0.801 408 E CB -0.039 29.676 29.700 0.026 0.000 0.746 408 E HN 0.701 nan 8.360 nan 0.000 0.450 409 E N -0.974 119.237 120.200 0.020 0.000 2.676 409 E HA 0.247 4.597 4.350 0.000 0.000 0.225 409 E C 0.258 176.868 176.600 0.017 0.000 0.944 409 E CA 0.150 56.561 56.400 0.018 0.000 1.156 409 E CB 1.683 31.395 29.700 0.019 0.000 1.117 409 E HN 0.225 nan 8.360 nan 0.000 0.523 410 G N 1.490 110.300 108.800 0.017 0.000 2.728 410 G HA2 -0.197 3.763 3.960 0.000 0.000 0.294 410 G HA3 -0.197 3.763 3.960 0.000 0.000 0.294 410 G C -0.263 174.647 174.900 0.017 0.000 1.342 410 G CA -0.467 44.642 45.100 0.016 0.000 0.866 410 G HN 0.456 nan 8.290 nan 0.000 0.534 411 V N -2.186 117.737 119.914 0.016 0.000 2.919 411 V HA 0.992 5.112 4.120 0.000 0.000 0.316 411 V C 0.750 176.855 176.094 0.018 0.000 1.077 411 V CA 0.269 62.579 62.300 0.016 0.000 0.977 411 V CB 1.290 33.122 31.823 0.015 0.000 1.039 411 V HN 2.506 nan 8.190 nan 0.000 0.441 412 V N -0.731 119.194 119.914 0.018 0.000 3.165 412 V HA 1.000 5.120 4.120 0.000 0.000 0.309 412 V C 0.399 176.506 176.094 0.020 0.000 1.267 412 V CA -0.785 61.528 62.300 0.021 0.000 1.067 412 V CB 1.137 32.973 31.823 0.023 0.000 1.082 412 V HN 2.090 nan 8.190 nan 0.000 0.451 413 A N 0.154 122.989 122.820 0.025 0.000 2.548 413 A HA 0.542 4.862 4.320 0.000 0.000 0.247 413 A C 1.235 178.829 177.584 0.018 0.000 1.067 413 A CA 0.513 52.564 52.037 0.023 0.000 0.757 413 A CB -0.111 18.909 19.000 0.033 0.000 0.996 413 A HN 2.042 nan 8.150 nan 0.000 0.504 414 G N 1.609 110.414 108.800 0.008 0.000 3.088 414 G HA2 0.299 4.259 3.960 0.000 0.000 0.217 414 G HA3 0.299 4.259 3.960 0.000 0.000 0.217 414 G C 0.837 175.740 174.900 0.005 0.000 1.159 414 G CA 0.711 45.813 45.100 0.005 0.000 0.760 414 G HN 1.127 nan 8.290 nan 0.000 0.550 415 G N -0.371 108.434 108.800 0.009 0.000 3.383 415 G HA2 0.413 4.373 3.960 0.000 0.000 0.251 415 G HA3 0.413 4.373 3.960 0.000 0.000 0.251 415 G C 1.224 176.145 174.900 0.035 0.000 1.203 415 G CA 0.282 45.391 45.100 0.015 0.000 0.852 415 G HN 1.117 nan 8.290 nan 0.000 0.531 416 G N -0.718 108.100 108.800 0.030 0.000 2.336 416 G HA2 -0.397 3.563 3.960 0.000 0.000 0.233 416 G HA3 -0.397 3.563 3.960 0.000 0.000 0.233 416 G C 1.500 176.423 174.900 0.039 0.000 1.053 416 G CA 0.593 45.714 45.100 0.034 0.000 0.625 416 G HN 0.665 nan 8.290 nan 0.000 0.511 417 V N 1.650 121.591 119.914 0.045 0.000 2.242 417 V HA -0.225 3.895 4.120 0.000 0.000 0.257 417 V C 3.398 179.520 176.094 0.047 0.000 1.073 417 V CA 3.798 66.129 62.300 0.052 0.000 1.058 417 V CB -1.634 30.218 31.823 0.048 0.000 0.664 417 V HN 1.473 nan 8.190 nan 0.000 0.451 418 A N -0.296 122.547 122.820 0.039 0.000 1.903 418 A HA -0.211 4.109 4.320 0.000 0.000 0.219 418 A C 2.221 179.826 177.584 0.034 0.000 1.191 418 A CA 2.261 54.319 52.037 0.036 0.000 0.638 418 A CB -0.609 18.409 19.000 0.029 0.000 0.823 418 A HN 0.426 nan 8.150 nan 0.000 0.451 419 L N -0.450 120.791 121.223 0.031 0.000 2.017 419 L HA -0.153 4.187 4.340 0.000 0.000 0.208 419 L C 2.558 179.446 176.870 0.030 0.000 1.073 419 L CA 1.535 56.392 54.840 0.028 0.000 0.745 419 L CB -1.107 40.968 42.059 0.026 0.000 0.894 419 L HN 0.361 nan 8.230 nan 0.000 0.432 420 I N -0.255 120.336 120.570 0.036 0.000 2.264 420 I HA -0.322 3.848 4.170 0.000 0.000 0.248 420 I C 2.730 178.870 176.117 0.039 0.000 1.111 420 I CA 1.165 62.488 61.300 0.038 0.000 1.382 420 I CB -0.468 37.559 38.000 0.046 0.000 1.060 420 I HN 0.325 nan 8.210 nan 0.000 0.418 421 R N 1.100 121.626 120.500 0.044 0.000 2.061 421 R HA -0.137 4.203 4.340 0.000 0.000 0.230 421 R C 2.360 178.680 176.300 0.033 0.000 1.140 421 R CA 2.292 58.419 56.100 0.045 0.000 0.940 421 R CB -0.707 29.624 30.300 0.052 0.000 0.839 421 R HN 0.271 nan 8.270 nan 0.000 0.429 422 V N -0.813 119.118 119.914 0.029 0.000 2.469 422 V HA -0.135 3.985 4.120 0.000 0.000 0.251 422 V C 2.170 178.275 176.094 0.019 0.000 1.064 422 V CA 1.882 64.195 62.300 0.022 0.000 1.066 422 V CB -1.304 30.531 31.823 0.019 0.000 0.667 422 V HN 0.417 nan 8.190 nan 0.000 0.461 423 A N 1.534 124.366 122.820 0.020 0.000 1.877 423 A HA -0.158 4.162 4.320 0.000 0.000 0.216 423 A C 2.611 180.204 177.584 0.015 0.000 1.186 423 A CA 2.572 54.619 52.037 0.016 0.000 0.620 423 A CB -1.116 17.895 19.000 0.017 0.000 0.822 423 A HN 1.034 nan 8.150 nan 0.000 0.443 424 S N -0.532 115.179 115.700 0.018 0.000 2.481 424 S HA -0.074 4.396 4.470 0.000 0.000 0.231 424 S C 1.750 176.358 174.600 0.013 0.000 0.996 424 S CA 1.141 59.351 58.200 0.015 0.000 0.942 424 S CB -0.237 62.975 63.200 0.019 0.000 0.768 424 S HN 0.551 nan 8.310 nan 0.000 0.520 425 K N 1.220 121.629 120.400 0.014 0.000 1.991 425 K HA 0.057 4.377 4.320 0.000 0.000 0.207 425 K C 0.939 177.544 176.600 0.008 0.000 1.045 425 K CA 1.214 57.507 56.287 0.011 0.000 0.937 425 K CB -0.559 31.948 32.500 0.013 0.000 0.720 425 K HN 0.511 nan 8.250 nan 0.000 0.438 426 L N -0.047 121.181 121.223 0.008 0.000 2.873 426 L HA 0.308 4.648 4.340 0.000 0.000 0.236 426 L C 0.843 177.717 176.870 0.006 0.000 1.375 426 L CA -0.185 54.659 54.840 0.006 0.000 1.239 426 L CB 0.241 42.304 42.059 0.006 0.000 1.603 426 L HN -0.086 nan 8.230 nan 0.000 0.430 427 A N -1.239 121.584 122.820 0.005 0.000 2.379 427 A HA 0.180 4.500 4.320 0.000 0.000 0.236 427 A C 1.139 178.725 177.584 0.003 0.000 1.272 427 A CA 0.007 52.047 52.037 0.004 0.000 0.886 427 A CB -0.130 18.872 19.000 0.004 0.000 0.962 427 A HN 0.439 nan 8.150 nan 0.000 0.504 428 D N -0.970 119.432 120.400 0.002 0.000 2.423 428 D HA 0.108 4.748 4.640 0.000 0.000 0.208 428 D C 0.374 176.675 176.300 0.002 0.000 1.068 428 D CA -0.182 53.819 54.000 0.002 0.000 0.860 428 D CB 0.016 40.817 40.800 0.001 0.000 0.992 428 D HN 0.291 nan 8.370 nan 0.000 0.504 429 L N 2.319 123.543 121.223 0.002 0.000 2.653 429 L HA -0.093 4.247 4.340 0.000 0.000 0.288 429 L C 0.452 177.323 176.870 0.002 0.000 1.243 429 L CA 0.900 55.741 54.840 0.002 0.000 0.906 429 L CB 0.031 42.092 42.059 0.002 0.000 1.154 429 L HN -0.116 nan 8.230 nan 0.000 0.498 430 R N 3.121 123.622 120.500 0.001 0.000 2.919 430 R HA 0.750 5.090 4.340 0.000 0.000 0.260 430 R C -0.040 176.260 176.300 0.001 0.000 1.067 430 R CA -0.325 55.776 56.100 0.001 0.000 1.003 430 R CB 1.422 31.723 30.300 0.001 0.000 1.192 430 R HN 0.775 nan 8.270 nan 0.000 0.488 431 G N -0.040 108.760 108.800 0.001 0.000 3.119 431 G HA2 0.309 4.269 3.960 0.000 0.000 0.206 431 G HA3 0.309 4.269 3.960 0.000 0.000 0.206 431 G C -0.175 174.726 174.900 0.001 0.000 1.313 431 G CA -0.129 44.971 45.100 0.001 0.000 1.010 431 G HN 0.357 nan 8.290 nan 0.000 0.578 432 Q N -0.566 119.234 119.800 0.001 0.000 2.388 432 Q HA 0.151 4.491 4.340 0.000 0.000 0.204 432 Q C 1.126 177.126 176.000 0.001 0.000 0.946 432 Q CA 0.028 55.831 55.803 0.000 0.000 0.880 432 Q CB -0.161 28.577 28.738 0.000 0.000 0.997 432 Q HN 0.545 nan 8.270 nan 0.000 0.552 433 N N 1.631 120.332 118.700 0.001 0.000 2.447 433 N HA -0.094 4.646 4.740 0.000 0.000 0.263 433 N C 0.658 176.168 175.510 0.001 0.000 1.226 433 N CA -0.075 52.976 53.050 0.001 0.000 0.906 433 N CB 0.556 39.043 38.487 0.001 0.000 1.060 433 N HN 0.267 nan 8.380 nan 0.000 0.468 434 E N 2.661 122.861 120.200 0.001 0.000 2.208 434 E HA -0.310 4.040 4.350 0.000 0.000 0.202 434 E C 0.467 177.068 176.600 0.001 0.000 1.014 434 E CA 1.780 58.181 56.400 0.001 0.000 0.819 434 E CB 0.156 29.857 29.700 0.001 0.000 0.735 434 E HN 0.605 nan 8.360 nan 0.000 0.469 435 D N -0.156 120.245 120.400 0.002 0.000 2.219 435 D HA -0.117 4.523 4.640 0.000 0.000 0.205 435 D C 1.766 178.067 176.300 0.002 0.000 0.970 435 D CA 0.810 54.811 54.000 0.002 0.000 0.851 435 D CB -0.075 40.726 40.800 0.002 0.000 0.943 435 D HN 0.406 nan 8.370 nan 0.000 0.488 436 Q N -0.022 119.779 119.800 0.002 0.000 2.187 436 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 436 Q C 1.726 177.727 176.000 0.002 0.000 0.957 436 Q CA 0.437 56.242 55.803 0.002 0.000 0.857 436 Q CB 0.171 28.910 28.738 0.001 0.000 0.929 436 Q HN 0.175 nan 8.270 nan 0.000 0.453 437 N N 0.247 118.948 118.700 0.002 0.000 2.007 437 N HA -0.169 4.571 4.740 0.000 0.000 0.197 437 N C 1.896 177.407 175.510 0.002 0.000 1.050 437 N CA 1.461 54.512 53.050 0.002 0.000 0.856 437 N CB -0.741 37.746 38.487 0.002 0.000 1.050 437 N HN 0.024 nan 8.380 nan 0.000 0.423 438 V N 1.014 120.930 119.914 0.002 0.000 2.277 438 V HA -0.274 3.846 4.120 0.000 0.000 0.253 438 V C 2.430 178.526 176.094 0.004 0.000 1.067 438 V CA 2.196 64.498 62.300 0.003 0.000 1.047 438 V CB -1.501 30.323 31.823 0.003 0.000 0.649 438 V HN 0.439 nan 8.190 nan 0.000 0.447 439 G N -0.063 108.739 108.800 0.004 0.000 2.459 439 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 439 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 439 G C 1.541 176.444 174.900 0.004 0.000 1.183 439 G CA 1.330 46.432 45.100 0.004 0.000 0.776 439 G HN 0.525 nan 8.290 nan 0.000 0.552 440 I N 0.366 120.938 120.570 0.003 0.000 2.179 440 I HA -0.162 4.008 4.170 0.000 0.000 0.242 440 I C 2.834 178.954 176.117 0.004 0.000 1.088 440 I CA 1.368 62.670 61.300 0.003 0.000 1.357 440 I CB -0.191 37.811 38.000 0.003 0.000 1.051 440 I HN 0.088 nan 8.210 nan 0.000 0.409 441 K N 0.428 120.831 120.400 0.004 0.000 2.026 441 K HA -0.135 4.185 4.320 0.000 0.000 0.208 441 K C 2.177 178.780 176.600 0.005 0.000 1.048 441 K CA 1.326 57.616 56.287 0.005 0.000 0.929 441 K CB -0.369 32.134 32.500 0.004 0.000 0.713 441 K HN 0.097 nan 8.250 nan 0.000 0.439 442 V N 1.595 121.512 119.914 0.006 0.000 2.250 442 V HA -0.362 3.758 4.120 0.000 0.000 0.253 442 V C 2.387 178.486 176.094 0.008 0.000 1.065 442 V CA 2.315 64.619 62.300 0.007 0.000 1.039 442 V CB -0.725 31.102 31.823 0.007 0.000 0.647 442 V HN 0.448 nan 8.190 nan 0.000 0.446 443 A N -1.046 121.778 122.820 0.007 0.000 1.902 443 A HA -0.146 4.174 4.320 0.000 0.000 0.217 443 A C 2.221 179.810 177.584 0.009 0.000 1.181 443 A CA 1.853 53.895 52.037 0.008 0.000 0.623 443 A CB -0.514 18.489 19.000 0.006 0.000 0.818 443 A HN 0.495 nan 8.150 nan 0.000 0.443 444 L N -1.029 120.199 121.223 0.008 0.000 1.989 444 L HA -0.194 4.146 4.340 0.000 0.000 0.211 444 L C 2.869 179.745 176.870 0.011 0.000 1.071 444 L CA 1.962 56.807 54.840 0.009 0.000 0.749 444 L CB -0.427 41.636 42.059 0.008 0.000 0.890 444 L HN 0.492 nan 8.230 nan 0.000 0.431 445 R N 0.134 120.640 120.500 0.009 0.000 2.189 445 R HA -0.109 4.231 4.340 0.000 0.000 0.223 445 R C 2.115 178.422 176.300 0.011 0.000 1.092 445 R CA 1.034 57.139 56.100 0.009 0.000 0.989 445 R CB -0.072 30.233 30.300 0.007 0.000 0.876 445 R HN 0.335 nan 8.270 nan 0.000 0.457 446 A N 0.739 123.566 122.820 0.012 0.000 2.067 446 A HA -0.088 4.232 4.320 0.000 0.000 0.219 446 A C 1.985 179.579 177.584 0.016 0.000 1.158 446 A CA 0.995 53.040 52.037 0.013 0.000 0.661 446 A CB -0.272 18.736 19.000 0.014 0.000 0.801 446 A HN 0.347 nan 8.150 nan 0.000 0.452 447 M N -0.482 119.127 119.600 0.016 0.000 2.557 447 M HA -0.057 4.423 4.480 0.000 0.000 0.259 447 M C 1.212 177.524 176.300 0.020 0.000 1.086 447 M CA 0.854 56.165 55.300 0.018 0.000 1.096 447 M CB -0.236 32.375 32.600 0.018 0.000 1.424 447 M HN 0.440 nan 8.290 nan 0.000 0.488 448 E N 0.697 120.908 120.200 0.018 0.000 2.481 448 E HA 0.036 4.386 4.350 0.000 0.000 0.195 448 E C 2.047 178.659 176.600 0.019 0.000 1.047 448 E CA 0.440 56.852 56.400 0.020 0.000 0.867 448 E CB 0.029 29.738 29.700 0.016 0.000 0.858 448 E HN 0.485 nan 8.360 nan 0.000 0.513 449 A N 2.653 125.483 122.820 0.018 0.000 1.865 449 A HA -0.137 4.183 4.320 0.000 0.000 0.217 449 A C -0.224 177.372 177.584 0.019 0.000 1.191 449 A CA 1.308 53.355 52.037 0.017 0.000 0.623 449 A CB -1.447 17.562 19.000 0.016 0.000 0.826 449 A HN 0.133 nan 8.150 nan 0.000 0.444 450 P HA -0.145 nan 4.420 nan 0.000 0.214 450 P C 1.780 179.098 177.300 0.029 0.000 1.163 450 P CA 1.063 64.177 63.100 0.023 0.000 0.883 450 P CB -0.109 31.605 31.700 0.023 0.000 0.788 451 L N -0.405 120.839 121.223 0.035 0.000 1.989 451 L HA -0.169 4.171 4.340 0.000 0.000 0.211 451 L C 2.453 179.346 176.870 0.038 0.000 1.071 451 L CA 1.958 56.826 54.840 0.047 0.000 0.749 451 L CB -0.805 41.286 42.059 0.053 0.000 0.890 451 L HN -0.280 nan 8.230 nan 0.000 0.431 452 R N -0.992 119.522 120.500 0.024 0.000 2.119 452 R HA -0.264 4.076 4.340 0.000 0.000 0.246 452 R C 2.388 178.698 176.300 0.016 0.000 1.146 452 R CA 1.994 58.102 56.100 0.014 0.000 0.962 452 R CB -0.386 29.920 30.300 0.010 0.000 0.863 452 R HN 0.478 nan 8.270 nan 0.000 0.442 453 Q N 0.429 120.241 119.800 0.020 0.000 2.046 453 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 453 Q C 1.860 177.875 176.000 0.026 0.000 0.975 453 Q CA 1.529 57.344 55.803 0.019 0.000 0.836 453 Q CB -0.078 28.669 28.738 0.016 0.000 0.896 453 Q HN 0.269 nan 8.270 nan 0.000 0.428 454 I N -0.156 120.435 120.570 0.034 0.000 2.118 454 I HA -0.308 3.862 4.170 0.000 0.000 0.241 454 I C 2.177 178.330 176.117 0.060 0.000 1.070 454 I CA 1.330 62.657 61.300 0.044 0.000 1.327 454 I CB -1.139 36.894 38.000 0.055 0.000 1.034 454 I HN 0.118 nan 8.210 nan 0.000 0.405 455 V N 0.888 120.846 119.914 0.074 0.000 2.282 455 V HA -0.294 3.826 4.120 0.000 0.000 0.249 455 V C 2.565 178.683 176.094 0.040 0.000 1.057 455 V CA 1.886 64.230 62.300 0.073 0.000 1.032 455 V CB -0.678 31.149 31.823 0.007 0.000 0.645 455 V HN 0.328 nan 8.190 nan 0.000 0.447 456 L N 0.666 121.903 121.223 0.024 0.000 2.017 456 L HA -0.168 4.172 4.340 0.000 0.000 0.208 456 L C 2.264 179.145 176.870 0.018 0.000 1.073 456 L CA 2.024 56.873 54.840 0.015 0.000 0.745 456 L CB -0.889 41.176 42.059 0.011 0.000 0.894 456 L HN 0.322 nan 8.230 nan 0.000 0.432 457 N N -0.793 117.919 118.700 0.020 0.000 2.137 457 N HA -0.219 4.521 4.740 0.000 0.000 0.190 457 N C 1.793 177.314 175.510 0.019 0.000 1.017 457 N CA 1.825 54.885 53.050 0.017 0.000 0.859 457 N CB -0.973 37.524 38.487 0.016 0.000 1.002 457 N HN 0.450 nan 8.380 nan 0.000 0.428 458 C N -0.731 118.587 119.300 0.031 0.000 2.472 458 C HA 0.189 4.649 4.460 0.000 0.000 0.278 458 C C 1.760 176.768 174.990 0.030 0.000 1.447 458 C CA 0.480 59.518 59.018 0.034 0.000 1.773 458 C CB -1.286 26.493 27.740 0.065 0.000 1.793 458 C HN 0.665 nan 8.230 nan 0.000 0.544 459 G N 0.729 109.543 108.800 0.025 0.000 2.143 459 G HA2 -0.171 3.789 3.960 0.000 0.000 0.249 459 G HA3 -0.171 3.789 3.960 0.000 0.000 0.249 459 G C -0.191 174.721 174.900 0.019 0.000 0.981 459 G CA 0.236 45.347 45.100 0.018 0.000 0.665 459 G HN 0.593 nan 8.290 nan 0.000 0.528 460 E N 0.456 120.671 120.200 0.025 0.000 2.254 460 E HA 0.411 4.761 4.350 0.000 0.000 0.261 460 E C -0.014 176.579 176.600 -0.012 0.000 1.051 460 E CA -0.817 55.589 56.400 0.010 0.000 0.902 460 E CB 0.963 30.673 29.700 0.016 0.000 1.168 460 E HN 0.374 nan 8.360 nan 0.000 0.423 461 E N 1.672 121.855 120.200 -0.028 0.000 2.324 461 E HA 0.050 4.401 4.350 0.000 0.000 0.271 461 E C -1.719 174.849 176.600 -0.053 0.000 1.028 461 E CA -1.365 55.016 56.400 -0.032 0.000 0.890 461 E CB 0.850 30.533 29.700 -0.029 0.000 1.004 461 E HN 0.240 nan 8.360 nan 0.000 0.431 462 P HA -0.134 nan 4.420 nan 0.000 0.211 462 P C 1.553 178.830 177.300 -0.038 0.000 1.188 462 P CA 1.099 64.177 63.100 -0.037 0.000 0.904 462 P CB -0.002 31.689 31.700 -0.015 0.000 0.765 463 S N -0.119 115.567 115.700 -0.024 0.000 2.408 463 S HA -0.240 4.230 4.470 0.000 0.000 0.241 463 S C 2.043 176.626 174.600 -0.028 0.000 1.080 463 S CA 2.329 60.517 58.200 -0.020 0.000 1.109 463 S CB -2.047 61.145 63.200 -0.014 0.000 0.966 463 S HN -0.051 nan 8.310 nan 0.000 0.449 464 V N 1.355 121.248 119.914 -0.036 0.000 2.270 464 V HA -0.109 4.011 4.120 0.000 0.000 0.245 464 V C 2.716 178.779 176.094 -0.052 0.000 1.043 464 V CA 1.728 64.005 62.300 -0.038 0.000 1.014 464 V CB -0.763 31.043 31.823 -0.029 0.000 0.645 464 V HN 0.499 nan 8.190 nan 0.000 0.447 465 V N 0.140 119.995 119.914 -0.098 0.000 2.407 465 V HA -0.249 3.871 4.120 0.000 0.000 0.248 465 V C 2.641 178.709 176.094 -0.042 0.000 1.055 465 V CA 1.928 64.146 62.300 -0.136 0.000 1.049 465 V CB -0.982 30.570 31.823 -0.452 0.000 0.662 465 V HN 0.561 nan 8.190 nan 0.000 0.455 466 A N 0.778 123.576 122.820 -0.037 0.000 1.845 466 A HA -0.313 4.007 4.320 0.000 0.000 0.215 466 A C 2.063 179.649 177.584 0.003 0.000 1.195 466 A CA 2.372 54.407 52.037 -0.002 0.000 0.616 466 A CB -0.990 18.009 19.000 -0.003 0.000 0.832 466 A HN 0.665 nan 8.150 nan 0.000 0.443 467 N N -0.210 118.483 118.700 -0.012 0.000 2.060 467 N HA -0.227 4.513 4.740 0.000 0.000 0.195 467 N C 1.791 177.288 175.510 -0.022 0.000 1.028 467 N CA 3.471 56.512 53.050 -0.015 0.000 0.861 467 N CB -0.596 37.877 38.487 -0.023 0.000 1.029 467 N HN 0.514 nan 8.380 nan 0.000 0.428 468 T N -2.232 112.289 114.554 -0.054 0.000 2.904 468 T HA -0.007 4.343 4.350 0.000 0.000 0.267 468 T C 1.940 176.638 174.700 -0.003 0.000 1.059 468 T CA 1.250 63.288 62.100 -0.103 0.000 1.137 468 T CB -0.706 67.981 68.868 -0.301 0.000 0.879 468 T HN 0.033 nan 8.240 nan 0.000 0.467 469 V N 1.940 121.884 119.914 0.050 0.000 2.295 469 V HA -0.139 3.982 4.120 0.000 0.000 0.246 469 V C 2.873 179.052 176.094 0.142 0.000 1.049 469 V CA 1.917 64.301 62.300 0.140 0.000 1.024 469 V CB -0.539 31.360 31.823 0.126 0.000 0.648 469 V HN 0.533 nan 8.190 nan 0.000 0.447 470 K N 0.301 120.745 120.400 0.074 0.000 2.103 470 K HA -0.156 4.164 4.320 0.000 0.000 0.207 470 K C 2.180 178.804 176.600 0.040 0.000 1.048 470 K CA 1.536 57.854 56.287 0.052 0.000 0.930 470 K CB -0.714 31.802 32.500 0.026 0.000 0.716 470 K HN 0.577 nan 8.250 nan 0.000 0.444 471 G N 1.146 109.962 108.800 0.026 0.000 2.498 471 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 471 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 471 G C 0.855 175.730 174.900 -0.042 0.000 1.119 471 G CA 0.900 45.992 45.100 -0.014 0.000 0.766 471 G HN 0.389 nan 8.290 nan 0.000 0.552 472 G N -1.096 107.708 108.800 0.007 0.000 2.630 472 G HA2 0.519 4.479 3.960 0.000 0.000 0.223 472 G HA3 0.519 4.479 3.960 0.000 0.000 0.223 472 G C -0.933 173.959 174.900 -0.013 0.000 1.434 472 G CA -0.410 44.635 45.100 -0.092 0.000 1.057 472 G HN 0.157 nan 8.290 nan 0.000 0.570 473 D N -2.097 118.307 120.400 0.007 0.000 2.583 473 D HA 0.478 5.118 4.640 0.000 0.000 0.248 473 D C 0.792 177.141 176.300 0.081 0.000 1.209 473 D CA 0.526 54.545 54.000 0.031 0.000 0.848 473 D CB 1.898 42.692 40.800 -0.011 0.000 1.431 473 D HN 0.857 nan 8.370 nan 0.000 0.436 474 G N 1.508 110.346 108.800 0.063 0.000 2.651 474 G HA2 -0.331 3.629 3.960 0.000 0.000 0.315 474 G HA3 -0.331 3.629 3.960 0.000 0.000 0.315 474 G C 0.371 175.328 174.900 0.096 0.000 1.258 474 G CA 0.207 45.347 45.100 0.068 0.000 1.002 474 G HN 0.589 nan 8.290 nan 0.000 0.551 475 N N 0.420 119.181 118.700 0.102 0.000 2.327 475 N HA 0.162 4.902 4.740 0.000 0.000 0.231 475 N C -0.093 175.502 175.510 0.141 0.000 1.130 475 N CA 0.032 53.142 53.050 0.100 0.000 0.845 475 N CB 0.320 38.846 38.487 0.066 0.000 1.073 475 N HN 0.468 nan 8.380 nan 0.000 0.496 476 Y N 1.258 121.588 120.300 0.050 0.000 2.442 476 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 476 Y C 0.806 176.768 175.900 0.103 0.000 1.129 476 Y CA 0.203 58.346 58.100 0.071 0.000 1.365 476 Y CB 0.441 38.934 38.460 0.055 0.000 1.233 476 Y HN 0.138 nan 8.280 nan 0.000 0.529 477 G N 3.819 112.394 108.800 -0.374 0.000 2.619 477 G HA2 0.269 4.229 3.960 0.000 0.000 0.305 477 G HA3 0.269 4.229 3.960 0.000 0.000 0.305 477 G C -2.523 172.326 174.900 -0.085 0.000 1.330 477 G CA -0.906 44.099 45.100 -0.159 0.000 0.789 477 G HN 0.553 nan 8.290 nan 0.000 0.487 478 Y N 1.249 121.493 120.300 -0.092 0.000 2.352 478 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 478 Y C -0.403 175.386 175.900 -0.185 0.000 0.992 478 Y CA -1.480 56.500 58.100 -0.200 0.000 1.100 478 Y CB 1.921 40.300 38.460 -0.135 0.000 1.192 478 Y HN 0.456 nan 8.280 nan 0.000 0.458 479 N N 4.800 123.085 118.700 -0.692 0.000 2.678 479 N HA 0.248 4.989 4.740 0.000 0.000 0.231 479 N C 0.446 175.469 175.510 -0.811 0.000 1.038 479 N CA 0.402 53.130 53.050 -0.538 0.000 0.932 479 N CB 1.079 39.358 38.487 -0.347 0.000 1.176 479 N HN 0.863 nan 8.380 nan 0.000 0.511 480 A N 3.438 125.872 122.820 -0.643 0.000 2.032 480 A HA -0.135 4.185 4.320 0.000 0.000 0.221 480 A C 2.060 179.467 177.584 -0.295 0.000 1.165 480 A CA 1.925 53.687 52.037 -0.458 0.000 0.645 480 A CB -0.672 18.284 19.000 -0.074 0.000 0.807 480 A HN 0.715 nan 8.150 nan 0.000 0.453 481 A N -0.772 121.900 122.820 -0.245 0.000 1.898 481 A HA -0.029 4.291 4.320 0.000 0.000 0.216 481 A C 2.261 179.745 177.584 -0.167 0.000 1.181 481 A CA 2.310 54.252 52.037 -0.158 0.000 0.620 481 A CB -0.762 18.165 19.000 -0.122 0.000 0.819 481 A HN 0.892 nan 8.150 nan 0.000 0.442 482 T N -3.349 111.066 114.554 -0.232 0.000 3.040 482 T HA 0.232 4.582 4.350 0.000 0.000 0.266 482 T C 0.188 174.746 174.700 -0.238 0.000 1.005 482 T CA 0.673 62.658 62.100 -0.191 0.000 0.906 482 T CB -0.325 68.448 68.868 -0.159 0.000 1.082 482 T HN 0.628 nan 8.240 nan 0.000 0.531 483 E N 0.680 120.637 120.200 -0.405 0.000 2.440 483 E HA -0.210 4.140 4.350 0.000 0.000 0.246 483 E C -0.844 175.525 176.600 -0.386 0.000 1.165 483 E CA 0.663 56.789 56.400 -0.456 0.000 0.726 483 E CB -2.387 27.256 29.700 -0.095 0.000 1.271 483 E HN 0.749 nan 8.360 nan 0.000 0.397 484 E N -0.192 119.738 120.200 -0.450 0.000 2.212 484 E HA 0.478 4.829 4.350 0.000 0.000 0.268 484 E C -0.643 175.742 176.600 -0.358 0.000 0.902 484 E CA -0.769 55.457 56.400 -0.290 0.000 0.779 484 E CB 0.973 30.595 29.700 -0.130 0.000 1.172 484 E HN 0.122 nan 8.360 nan 0.000 0.409 485 Y N 0.837 121.131 120.300 -0.010 0.000 2.300 485 Y HA 0.624 5.175 4.550 0.000 0.000 0.328 485 Y C 1.175 176.998 175.900 -0.128 0.000 1.270 485 Y CA 0.304 58.321 58.100 -0.139 0.000 1.352 485 Y CB 1.389 39.777 38.460 -0.119 0.000 1.286 485 Y HN 0.667 nan 8.280 nan 0.000 0.536 486 G N 0.574 109.303 108.800 -0.119 0.000 2.336 486 G HA2 -0.026 3.934 3.960 0.000 0.000 0.286 486 G HA3 -0.026 3.934 3.960 0.000 0.000 0.286 486 G C -1.883 173.046 174.900 0.048 0.000 1.269 486 G CA -1.167 43.973 45.100 0.067 0.000 0.873 486 G HN 0.535 nan 8.290 nan 0.000 0.494 487 N N 1.192 119.955 118.700 0.105 0.000 2.406 487 N HA 0.132 4.872 4.740 0.000 0.000 0.251 487 N C 1.675 177.202 175.510 0.028 0.000 1.069 487 N CA -0.526 52.579 53.050 0.091 0.000 0.947 487 N CB 0.810 39.353 38.487 0.094 0.000 1.111 487 N HN 0.372 nan 8.380 nan 0.000 0.497 488 M N 3.572 123.179 119.600 0.012 0.000 2.202 488 M HA -0.154 4.326 4.480 0.000 0.000 0.262 488 M C 1.672 177.969 176.300 -0.004 0.000 1.063 488 M CA 1.177 56.470 55.300 -0.012 0.000 1.097 488 M CB -0.489 32.107 32.600 -0.007 0.000 1.382 488 M HN 0.592 nan 8.290 nan 0.000 0.413 489 I N -0.032 120.546 120.570 0.013 0.000 2.277 489 I HA -0.242 3.928 4.170 0.000 0.000 0.243 489 I C 1.876 177.998 176.117 0.008 0.000 1.094 489 I CA 0.936 62.243 61.300 0.012 0.000 1.393 489 I CB -0.351 37.660 38.000 0.019 0.000 1.078 489 I HN 0.168 nan 8.210 nan 0.000 0.417 490 D N 0.872 121.281 120.400 0.015 0.000 2.116 490 D HA -0.225 4.415 4.640 0.000 0.000 0.193 490 D C 2.089 178.390 176.300 0.000 0.000 0.998 490 D CA 1.660 55.667 54.000 0.012 0.000 0.836 490 D CB -0.262 40.552 40.800 0.023 0.000 0.951 490 D HN 0.296 nan 8.370 nan 0.000 0.449 491 M N -0.780 118.815 119.600 -0.008 0.000 2.686 491 M HA 0.110 4.590 4.480 0.000 0.000 0.246 491 M C 1.036 177.318 176.300 -0.030 0.000 1.096 491 M CA 0.764 56.048 55.300 -0.026 0.000 1.076 491 M CB 0.222 32.794 32.600 -0.048 0.000 1.504 491 M HN 0.125 nan 8.290 nan 0.000 0.524 492 G N 1.624 110.413 108.800 -0.020 0.000 2.160 492 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 492 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 492 G C -0.231 174.655 174.900 -0.024 0.000 1.022 492 G CA -0.397 44.692 45.100 -0.018 0.000 0.741 492 G HN 0.381 nan 8.290 nan 0.000 0.508 493 I N 1.398 121.952 120.570 -0.027 0.000 2.428 493 I HA 0.537 4.707 4.170 0.000 0.000 0.279 493 I C 0.473 176.581 176.117 -0.014 0.000 1.040 493 I CA -1.066 60.217 61.300 -0.029 0.000 1.171 493 I CB 0.437 38.408 38.000 -0.048 0.000 1.312 493 I HN 0.395 nan 8.210 nan 0.000 0.470 494 L N 2.696 123.915 121.223 -0.007 0.000 2.393 494 L HA 0.824 5.164 4.340 0.000 0.000 0.260 494 L C -1.408 175.464 176.870 0.004 0.000 1.002 494 L CA -0.654 54.187 54.840 0.002 0.000 0.818 494 L CB 3.123 45.185 42.059 0.005 0.000 1.369 494 L HN 0.088 nan 8.230 nan 0.000 0.412 495 D N 1.746 122.151 120.400 0.008 0.000 2.350 495 D HA 0.524 5.164 4.640 0.000 0.000 0.245 495 D C -2.631 173.677 176.300 0.013 0.000 1.036 495 D CA -1.351 52.655 54.000 0.009 0.000 0.848 495 D CB 2.359 43.165 40.800 0.010 0.000 1.307 495 D HN 0.381 nan 8.370 nan 0.000 0.469 496 P HA 0.058 nan 4.420 nan 0.000 0.269 496 P C 0.798 178.109 177.300 0.018 0.000 1.209 496 P CA -0.008 63.103 63.100 0.017 0.000 0.776 496 P CB 0.681 32.393 31.700 0.020 0.000 0.876 497 T N 1.485 116.051 114.554 0.019 0.000 2.708 497 T HA -0.170 4.180 4.350 0.000 0.000 0.266 497 T C 1.646 176.359 174.700 0.022 0.000 1.037 497 T CA 1.082 63.194 62.100 0.019 0.000 1.146 497 T CB -0.371 68.508 68.868 0.018 0.000 0.865 497 T HN 0.475 nan 8.240 nan 0.000 0.435 498 K N 0.582 120.996 120.400 0.023 0.000 2.032 498 K HA -0.207 4.113 4.320 0.000 0.000 0.218 498 K C 2.434 179.054 176.600 0.032 0.000 1.054 498 K CA 2.108 58.413 56.287 0.029 0.000 0.941 498 K CB -0.650 31.869 32.500 0.030 0.000 0.720 498 K HN 0.313 nan 8.250 nan 0.000 0.449 499 V N -0.043 119.886 119.914 0.025 0.000 2.358 499 V HA -0.191 3.929 4.120 0.000 0.000 0.246 499 V C 1.857 177.968 176.094 0.030 0.000 1.047 499 V CA 2.537 64.850 62.300 0.022 0.000 1.035 499 V CB -0.641 31.183 31.823 0.002 0.000 0.658 499 V HN 0.379 nan 8.190 nan 0.000 0.452 500 T N 0.479 115.048 114.554 0.025 0.000 2.746 500 T HA -0.180 4.171 4.350 0.000 0.000 0.267 500 T C 1.922 176.641 174.700 0.032 0.000 1.039 500 T CA 2.182 64.298 62.100 0.027 0.000 1.142 500 T CB -0.366 68.516 68.868 0.023 0.000 0.866 500 T HN 0.645 nan 8.240 nan 0.000 0.444 501 R N 0.960 121.478 120.500 0.030 0.000 2.075 501 R HA -0.118 4.222 4.340 0.000 0.000 0.230 501 R C 2.613 178.937 176.300 0.040 0.000 1.140 501 R CA 2.003 58.118 56.100 0.025 0.000 0.928 501 R CB -0.598 29.712 30.300 0.016 0.000 0.834 501 R HN 0.252 nan 8.270 nan 0.000 0.429 502 S N 0.957 116.698 115.700 0.068 0.000 2.380 502 S HA -0.308 4.162 4.470 0.000 0.000 0.229 502 S C 2.126 176.858 174.600 0.219 0.000 1.050 502 S CA 1.694 59.989 58.200 0.158 0.000 1.100 502 S CB -0.762 62.553 63.200 0.191 0.000 0.984 502 S HN 0.634 nan 8.310 nan 0.000 0.434 503 A N 1.438 124.341 122.820 0.139 0.000 1.903 503 A HA -0.168 4.152 4.320 0.000 0.000 0.219 503 A C 2.170 179.819 177.584 0.108 0.000 1.191 503 A CA 1.842 53.947 52.037 0.113 0.000 0.638 503 A CB -0.934 18.100 19.000 0.057 0.000 0.823 503 A HN 0.468 nan 8.150 nan 0.000 0.451 504 L N -1.119 120.144 121.223 0.067 0.000 2.005 504 L HA -0.238 4.102 4.340 0.000 0.000 0.207 504 L C 2.862 179.750 176.870 0.030 0.000 1.072 504 L CA 2.151 57.016 54.840 0.042 0.000 0.744 504 L CB -0.583 41.490 42.059 0.023 0.000 0.895 504 L HN 0.540 nan 8.230 nan 0.000 0.433 505 Q N -1.358 118.441 119.800 -0.002 0.000 2.124 505 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 505 Q C 1.997 177.934 176.000 -0.105 0.000 0.977 505 Q CA 1.914 57.666 55.803 -0.084 0.000 0.850 505 Q CB -0.147 28.490 28.738 -0.169 0.000 0.901 505 Q HN 0.473 nan 8.270 nan 0.000 0.429 506 Y N -0.153 120.147 120.300 -0.000 0.000 2.220 506 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 506 Y C 2.304 178.204 175.900 0.000 0.000 1.129 506 Y CA 1.021 59.121 58.100 -0.001 0.000 1.161 506 Y CB -0.487 37.971 38.460 -0.004 0.000 0.997 506 Y HN 0.130 nan 8.280 nan 0.000 0.522 507 A N -0.093 122.823 122.820 0.161 0.000 1.902 507 A HA -0.152 4.168 4.320 0.000 0.000 0.217 507 A C 2.432 180.052 177.584 0.060 0.000 1.181 507 A CA 1.861 53.953 52.037 0.092 0.000 0.623 507 A CB -1.232 17.806 19.000 0.063 0.000 0.818 507 A HN 0.393 nan 8.150 nan 0.000 0.443 508 A N -0.484 122.358 122.820 0.038 0.000 1.972 508 A HA -0.075 4.245 4.320 0.000 0.000 0.219 508 A C 2.473 180.064 177.584 0.012 0.000 1.169 508 A CA 2.178 54.224 52.037 0.015 0.000 0.635 508 A CB -0.844 18.154 19.000 -0.004 0.000 0.810 508 A HN 0.726 nan 8.150 nan 0.000 0.446 509 S N -0.682 115.025 115.700 0.011 0.000 2.338 509 S HA -0.131 4.339 4.470 0.000 0.000 0.218 509 S C 1.941 176.562 174.600 0.035 0.000 1.032 509 S CA 1.692 59.898 58.200 0.009 0.000 0.999 509 S CB -0.709 62.487 63.200 -0.006 0.000 0.905 509 S HN 0.550 nan 8.310 nan 0.000 0.439 510 V N 1.632 121.583 119.914 0.061 0.000 2.626 510 V HA 0.055 4.175 4.120 0.000 0.000 0.252 510 V C 2.596 178.712 176.094 0.037 0.000 1.067 510 V CA 1.827 64.159 62.300 0.054 0.000 1.081 510 V CB -0.972 30.889 31.823 0.064 0.000 0.686 510 V HN 0.646 nan 8.190 nan 0.000 0.468 511 A N -0.245 122.595 122.820 0.033 0.000 1.898 511 A HA 0.109 4.429 4.320 0.000 0.000 0.214 511 A C 2.335 179.931 177.584 0.020 0.000 1.183 511 A CA 1.417 53.469 52.037 0.025 0.000 0.622 511 A CB -1.171 17.843 19.000 0.022 0.000 0.824 511 A HN 0.576 nan 8.150 nan 0.000 0.444 512 G N 0.005 108.815 108.800 0.017 0.000 2.421 512 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 512 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 512 G C 1.392 176.301 174.900 0.016 0.000 1.171 512 G CA 1.147 46.255 45.100 0.013 0.000 0.775 512 G HN 0.307 nan 8.290 nan 0.000 0.543 513 L N 0.420 121.655 121.223 0.019 0.000 2.013 513 L HA -0.059 4.281 4.340 0.000 0.000 0.212 513 L C 3.039 179.923 176.870 0.022 0.000 1.073 513 L CA 1.558 56.411 54.840 0.022 0.000 0.753 513 L CB -0.775 41.300 42.059 0.027 0.000 0.890 513 L HN 0.265 nan 8.230 nan 0.000 0.432 514 M N -1.711 117.903 119.600 0.023 0.000 2.099 514 M HA -0.196 4.284 4.480 0.000 0.000 0.262 514 M C 2.216 178.528 176.300 0.020 0.000 1.067 514 M CA 1.595 56.909 55.300 0.023 0.000 1.124 514 M CB -0.344 32.270 32.600 0.023 0.000 1.353 514 M HN 0.138 nan 8.290 nan 0.000 0.410 515 I N 0.159 120.740 120.570 0.018 0.000 2.657 515 I HA -0.219 3.951 4.170 0.000 0.000 0.261 515 I C 1.686 177.813 176.117 0.017 0.000 1.212 515 I CA 1.284 62.593 61.300 0.016 0.000 1.453 515 I CB -0.392 37.616 38.000 0.013 0.000 1.092 515 I HN 0.401 nan 8.210 nan 0.000 0.452 516 T N -4.194 110.371 114.554 0.019 0.000 3.174 516 T HA 0.178 4.528 4.350 0.000 0.000 0.269 516 T C 0.579 175.294 174.700 0.026 0.000 1.017 516 T CA -0.303 61.809 62.100 0.021 0.000 0.899 516 T CB -0.305 68.574 68.868 0.018 0.000 1.077 516 T HN -0.070 nan 8.240 nan 0.000 0.552 517 T N 2.688 117.257 114.554 0.026 0.000 2.780 517 T HA 0.283 4.633 4.350 0.000 0.000 0.294 517 T C 0.623 175.345 174.700 0.037 0.000 0.949 517 T CA -0.411 61.707 62.100 0.029 0.000 1.074 517 T CB 1.343 70.226 68.868 0.026 0.000 0.910 517 T HN 0.120 nan 8.240 nan 0.000 0.501 518 E N 0.581 120.810 120.200 0.049 0.000 2.465 518 E HA 0.171 4.521 4.350 0.000 0.000 0.209 518 E C 0.193 176.847 176.600 0.090 0.000 0.951 518 E CA 0.103 56.553 56.400 0.084 0.000 0.997 518 E CB 0.760 30.524 29.700 0.107 0.000 1.025 518 E HN 0.536 nan 8.360 nan 0.000 0.500 519 C N 0.487 119.794 119.300 0.013 0.000 2.888 519 C HA 0.703 5.163 4.460 0.000 0.000 0.308 519 C C -1.357 173.575 174.990 -0.097 0.000 1.213 519 C CA -0.534 58.405 59.018 -0.131 0.000 1.461 519 C CB 0.749 28.404 27.740 -0.141 0.000 1.934 519 C HN 0.146 nan 8.230 nan 0.000 0.474 520 M N 4.963 124.487 119.600 -0.126 0.000 2.183 520 M HA 0.435 4.915 4.480 0.000 0.000 0.277 520 M C -1.242 175.120 176.300 0.103 0.000 0.995 520 M CA -0.377 54.959 55.300 0.060 0.000 0.969 520 M CB 1.941 34.685 32.600 0.240 0.000 1.659 520 M HN 0.379 nan 8.290 nan 0.000 0.462 521 V N 1.839 121.755 119.914 0.004 0.000 2.459 521 V HA 0.829 4.949 4.120 0.000 0.000 0.295 521 V C -0.090 175.920 176.094 -0.140 0.000 1.029 521 V CA -0.285 61.987 62.300 -0.046 0.000 0.874 521 V CB 1.913 33.707 31.823 -0.050 0.000 0.985 521 V HN 0.933 nan 8.190 nan 0.000 0.438 522 T N 2.145 116.570 114.554 -0.215 0.000 2.739 522 T HA 0.291 4.641 4.350 0.000 0.000 0.303 522 T C -1.514 173.059 174.700 -0.212 0.000 1.389 522 T CA -0.648 61.275 62.100 -0.296 0.000 1.001 522 T CB 1.920 70.428 68.868 -0.601 0.000 1.436 522 T HN 0.663 nan 8.240 nan 0.000 0.500 523 D N 1.476 121.769 120.400 -0.179 0.000 2.344 523 D HA 0.281 4.921 4.640 0.000 0.000 0.244 523 D C 0.204 176.444 176.300 -0.100 0.000 1.134 523 D CA -0.182 53.753 54.000 -0.109 0.000 0.930 523 D CB 0.799 41.551 40.800 -0.081 0.000 1.175 523 D HN 0.407 nan 8.370 nan 0.000 0.437 524 L N 2.433 123.626 121.223 -0.050 0.000 2.453 524 L HA 0.100 4.440 4.340 0.000 0.000 0.272 524 L C -1.320 175.536 176.870 -0.024 0.000 1.182 524 L CA -1.341 53.486 54.840 -0.022 0.000 0.858 524 L CB 0.070 42.127 42.059 -0.003 0.000 1.120 524 L HN 0.245 nan 8.230 nan 0.000 0.474 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 525 P CB 0.000 31.710 31.700 0.017 0.000 0.726