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 3cw7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.133 176.300 -0.279 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.416 32.600 -0.306 0.000 1.302 2 Y N 2.292 122.590 120.300 -0.003 0.000 2.335 2 Y HA 0.560 5.099 4.550 -0.018 0.000 0.323 2 Y C 0.998 176.944 175.900 0.076 0.000 1.224 2 Y CA -0.145 57.971 58.100 0.027 0.000 1.241 2 Y CB 1.061 39.545 38.460 0.040 0.000 1.235 2 Y HN 0.275 nan 8.280 nan 0.000 0.492 3 T N 1.164 115.875 114.554 0.262 0.000 2.893 3 T HA 0.810 5.148 4.350 -0.019 0.000 0.293 3 T C -1.271 173.536 174.700 0.180 0.000 1.027 3 T CA -0.882 61.365 62.100 0.246 0.000 0.988 3 T CB 0.854 69.866 68.868 0.240 0.000 1.043 3 T HN 0.520 nan 8.240 nan 0.000 0.461 4 L N 2.522 123.842 121.223 0.162 0.000 2.381 4 L HA 0.540 4.869 4.340 -0.019 0.000 0.268 4 L C 0.054 177.008 176.870 0.140 0.000 0.997 4 L CA -1.105 53.824 54.840 0.148 0.000 0.818 4 L CB 2.204 44.367 42.059 0.173 0.000 1.310 4 L HN 0.748 nan 8.230 nan 0.000 0.416 5 N N 1.039 119.806 118.700 0.112 0.000 2.463 5 N HA 0.606 5.335 4.740 -0.019 0.000 0.270 5 N C -1.410 174.232 175.510 0.221 0.000 1.205 5 N CA -0.327 52.759 53.050 0.061 0.000 0.974 5 N CB 1.147 39.644 38.487 0.017 0.000 1.197 5 N HN 0.530 nan 8.380 nan 0.000 0.504 6 W N -0.334 121.034 121.300 0.112 0.000 3.248 6 W HA 0.279 4.926 4.660 -0.021 0.000 0.311 6 W C -2.028 174.544 176.519 0.088 0.000 1.258 6 W CA -0.917 56.502 57.345 0.124 0.000 1.191 6 W CB 0.284 29.860 29.460 0.194 0.000 1.389 6 W HN 0.367 nan 8.180 nan 0.000 0.561 7 Q N 2.039 122.069 119.800 0.384 0.000 2.278 7 Q HA 0.581 4.909 4.340 -0.019 0.000 0.257 7 Q C -2.510 173.667 176.000 0.294 0.000 0.928 7 Q CA -1.902 54.007 55.803 0.177 0.000 0.932 7 Q CB 2.065 30.850 28.738 0.079 0.000 1.221 7 Q HN 0.130 nan 8.270 nan 0.000 0.434 8 P HA 0.125 nan 4.420 nan 0.000 0.272 8 P C -2.342 174.961 177.300 0.004 0.000 1.230 8 P CA -0.874 62.263 63.100 0.062 0.000 0.788 8 P CB 0.009 31.546 31.700 -0.271 0.000 0.949 9 P HA 0.233 nan 4.420 nan 0.000 0.279 9 P C -1.662 175.632 177.300 -0.009 0.000 1.252 9 P CA -0.131 62.984 63.100 0.026 0.000 0.811 9 P CB 0.674 32.360 31.700 -0.023 0.000 1.035 10 Y N 0.555 120.776 120.300 -0.132 0.000 2.331 10 Y HA 0.212 4.750 4.550 -0.019 0.000 0.326 10 Y C -0.596 175.061 175.900 -0.404 0.000 1.020 10 Y CA -1.045 56.778 58.100 -0.462 0.000 1.136 10 Y CB 1.199 39.066 38.460 -0.989 0.000 1.157 10 Y HN 0.262 nan 8.280 nan 0.000 0.444 11 D N 5.105 125.386 120.400 -0.199 0.000 2.483 11 D HA 0.011 4.640 4.640 -0.019 0.000 0.220 11 D C 0.330 176.695 176.300 0.108 0.000 1.173 11 D CA 0.071 54.069 54.000 -0.003 0.000 0.964 11 D CB 0.138 40.905 40.800 -0.054 0.000 1.046 11 D HN 0.762 nan 8.370 nan 0.000 0.517 12 W N 1.671 123.106 121.300 0.226 0.000 2.402 12 W HA -0.165 4.484 4.660 -0.018 0.000 0.286 12 W C 2.728 179.320 176.519 0.121 0.000 1.221 12 W CA 0.651 58.068 57.345 0.120 0.000 1.257 12 W CB -0.186 29.215 29.460 -0.099 0.000 1.120 12 W HN 0.324 nan 8.180 nan 0.000 0.551 13 S N -0.338 115.560 115.700 0.330 0.000 2.359 13 S HA -0.302 4.157 4.470 -0.019 0.000 0.224 13 S C 1.583 176.313 174.600 0.217 0.000 1.035 13 S CA 1.802 60.145 58.200 0.238 0.000 1.018 13 S CB -0.765 62.557 63.200 0.204 0.000 0.876 13 S HN 0.441 nan 8.310 nan 0.000 0.448 14 W N 1.143 122.478 121.300 0.060 0.000 2.379 14 W HA -0.048 4.601 4.660 -0.019 0.000 0.307 14 W C 2.273 178.805 176.519 0.020 0.000 1.200 14 W CA 1.722 59.073 57.345 0.010 0.000 1.297 14 W CB -0.551 28.855 29.460 -0.089 0.000 1.140 14 W HN 0.399 nan 8.180 nan 0.000 0.507 15 M N 0.610 120.280 119.600 0.117 0.000 2.065 15 M HA -0.190 4.279 4.480 -0.019 0.000 0.259 15 M C 1.955 178.243 176.300 -0.020 0.000 1.069 15 M CA 2.034 57.300 55.300 -0.056 0.000 1.110 15 M CB -1.137 31.551 32.600 0.147 0.000 1.328 15 M HN 0.129 nan 8.290 nan 0.000 0.405 16 L N -0.739 120.576 121.223 0.153 0.000 2.201 16 L HA -0.053 4.275 4.340 -0.019 0.000 0.212 16 L C 2.401 179.299 176.870 0.048 0.000 1.105 16 L CA 0.951 55.892 54.840 0.168 0.000 0.775 16 L CB -1.344 40.838 42.059 0.205 0.000 0.913 16 L HN 0.575 nan 8.230 nan 0.000 0.440 17 G N -0.384 108.388 108.800 -0.047 0.000 2.408 17 G HA2 -0.299 3.650 3.960 -0.019 0.000 0.217 17 G HA3 -0.299 3.650 3.960 -0.019 0.000 0.217 17 G C 1.448 176.250 174.900 -0.163 0.000 1.150 17 G CA 0.304 45.346 45.100 -0.096 0.000 0.776 17 G HN 0.286 nan 8.290 nan 0.000 0.542 18 F N 1.224 120.870 119.950 -0.507 0.000 2.113 18 F HA 0.111 4.628 4.527 -0.017 0.000 0.297 18 F C 2.397 178.056 175.800 -0.235 0.000 1.103 18 F CA 1.070 58.779 58.000 -0.485 0.000 1.248 18 F CB -0.212 38.252 39.000 -0.893 0.000 0.999 18 F HN 0.022 nan 8.300 nan 0.000 0.475 19 L N -0.153 121.167 121.223 0.161 0.000 2.141 19 L HA -0.138 4.191 4.340 -0.019 0.000 0.209 19 L C 2.734 179.655 176.870 0.085 0.000 1.094 19 L CA 0.979 55.916 54.840 0.161 0.000 0.763 19 L CB -1.151 41.010 42.059 0.170 0.000 0.908 19 L HN 0.248 nan 8.230 nan 0.000 0.437 20 A N 0.157 123.003 122.820 0.043 0.000 1.930 20 A HA -0.114 4.195 4.320 -0.019 0.000 0.217 20 A C 2.495 180.052 177.584 -0.045 0.000 1.175 20 A CA 1.573 53.616 52.037 0.011 0.000 0.627 20 A CB -0.557 18.444 19.000 0.001 0.000 0.815 20 A HN 0.379 nan 8.150 nan 0.000 0.443 21 A N -0.563 122.192 122.820 -0.109 0.000 2.066 21 A HA -0.031 4.278 4.320 -0.019 0.000 0.218 21 A C 2.025 179.524 177.584 -0.143 0.000 1.157 21 A CA 1.168 53.121 52.037 -0.141 0.000 0.670 21 A CB -0.237 18.640 19.000 -0.206 0.000 0.804 21 A HN 0.521 nan 8.150 nan 0.000 0.453 22 R N -0.593 119.821 120.500 -0.144 0.000 2.432 22 R HA 0.378 4.707 4.340 -0.019 0.000 0.260 22 R C 0.424 176.722 176.300 -0.003 0.000 0.935 22 R CA 0.286 56.329 56.100 -0.094 0.000 1.080 22 R CB 0.280 30.496 30.300 -0.141 0.000 1.155 22 R HN 0.369 nan 8.270 nan 0.000 0.531 23 A N 1.192 124.020 122.820 0.014 0.000 2.511 23 A HA 0.240 4.549 4.320 -0.019 0.000 0.242 23 A C 0.223 177.832 177.584 0.041 0.000 1.069 23 A CA -0.043 52.023 52.037 0.048 0.000 0.763 23 A CB 0.470 19.488 19.000 0.029 0.000 1.001 23 A HN 0.045 nan 8.150 nan 0.000 0.498 24 V N 3.584 123.541 119.914 0.073 0.000 2.333 24 V HA 0.187 4.296 4.120 -0.019 0.000 0.274 24 V C 0.624 176.753 176.094 0.059 0.000 1.028 24 V CA -0.441 61.908 62.300 0.082 0.000 0.851 24 V CB 0.921 32.838 31.823 0.156 0.000 1.000 24 V HN 0.946 nan 8.190 nan 0.000 0.456 25 S N 3.728 119.442 115.700 0.023 0.000 2.558 25 S HA 0.135 4.594 4.470 -0.019 0.000 0.291 25 S C 1.259 175.858 174.600 -0.002 0.000 1.306 25 S CA 0.613 58.808 58.200 -0.009 0.000 1.056 25 S CB 0.483 63.670 63.200 -0.022 0.000 0.836 25 S HN 1.098 nan 8.310 nan 0.000 0.504 26 S N -0.059 115.611 115.700 -0.049 0.000 2.105 26 S HA -0.186 4.272 4.470 -0.019 0.000 0.242 26 S C 1.131 175.778 174.600 0.078 0.000 1.128 26 S CA 1.202 59.372 58.200 -0.050 0.000 1.482 26 S CB -1.256 61.937 63.200 -0.012 0.000 1.865 26 S HN 0.533 nan 8.310 nan 0.000 0.577 27 V N 2.011 122.007 119.914 0.136 0.000 2.521 27 V HA 0.185 4.294 4.120 -0.019 0.000 0.239 27 V C 0.831 177.086 176.094 0.268 0.000 1.053 27 V CA 1.534 63.979 62.300 0.242 0.000 1.073 27 V CB -0.085 31.891 31.823 0.255 0.000 0.746 27 V HN 0.746 nan 8.190 nan 0.000 0.476 28 E N -0.466 119.825 120.200 0.153 0.000 2.393 28 E HA 0.547 4.886 4.350 -0.019 0.000 0.273 28 E C -1.548 175.037 176.600 -0.023 0.000 0.918 28 E CA -0.624 55.796 56.400 0.034 0.000 0.773 28 E CB 2.319 31.966 29.700 -0.088 0.000 1.275 28 E HN 0.069 nan 8.360 nan 0.000 0.451 29 T N 1.113 115.591 114.554 -0.127 0.000 2.840 29 T HA 0.412 4.751 4.350 -0.019 0.000 0.287 29 T C -0.793 173.725 174.700 -0.304 0.000 0.991 29 T CA -0.575 61.444 62.100 -0.135 0.000 0.964 29 T CB 1.350 70.211 68.868 -0.011 0.000 0.954 29 T HN 0.347 nan 8.240 nan 0.000 0.438 30 V N 2.359 122.141 119.914 -0.219 0.000 2.555 30 V HA 0.932 5.041 4.120 -0.019 0.000 0.302 30 V C 0.162 176.104 176.094 -0.253 0.000 1.038 30 V CA -0.667 61.520 62.300 -0.188 0.000 0.887 30 V CB 1.393 33.231 31.823 0.026 0.000 0.991 30 V HN 1.108 nan 8.190 nan 0.000 0.434 31 A N 2.450 125.046 122.820 -0.375 0.000 2.486 31 A HA 0.683 4.991 4.320 -0.019 0.000 0.277 31 A C 0.513 178.045 177.584 -0.087 0.000 1.282 31 A CA -0.329 51.551 52.037 -0.262 0.000 0.784 31 A CB 0.991 19.746 19.000 -0.409 0.000 1.350 31 A HN 0.640 nan 8.150 nan 0.000 0.454 32 D N 0.053 120.455 120.400 0.003 0.000 2.149 32 D HA -0.061 4.568 4.640 -0.019 0.000 0.201 32 D C 1.860 178.197 176.300 0.062 0.000 0.972 32 D CA 2.208 56.236 54.000 0.047 0.000 0.835 32 D CB 0.076 40.911 40.800 0.059 0.000 0.966 32 D HN 0.491 nan 8.370 nan 0.000 0.476 33 S N -1.450 114.314 115.700 0.108 0.000 2.559 33 S HA 0.183 4.642 4.470 -0.019 0.000 0.226 33 S C 0.137 174.843 174.600 0.176 0.000 1.000 33 S CA -0.631 57.633 58.200 0.108 0.000 0.948 33 S CB 0.011 63.281 63.200 0.116 0.000 0.870 33 S HN 0.313 nan 8.310 nan 0.000 0.497 34 Y N -1.746 118.547 120.300 -0.012 0.000 2.750 34 Y HA 0.747 5.286 4.550 -0.019 0.000 0.335 34 Y C -1.724 174.260 175.900 0.140 0.000 1.252 34 Y CA -2.528 55.577 58.100 0.008 0.000 1.064 34 Y CB 0.450 38.907 38.460 -0.005 0.000 1.321 34 Y HN 0.041 nan 8.280 nan 0.000 0.451 35 Y N 1.262 121.591 120.300 0.048 0.000 2.457 35 Y HA 0.886 5.426 4.550 -0.018 0.000 0.343 35 Y C -1.469 174.532 175.900 0.168 0.000 0.994 35 Y CA -0.744 57.387 58.100 0.052 0.000 1.031 35 Y CB 1.958 40.581 38.460 0.272 0.000 1.246 35 Y HN 1.144 nan 8.280 nan 0.000 0.449 36 A N 6.074 128.634 122.820 -0.433 0.000 2.549 36 A HA 0.949 5.257 4.320 -0.019 0.000 0.297 36 A C -1.508 175.845 177.584 -0.386 0.000 1.061 36 A CA -0.852 51.060 52.037 -0.207 0.000 0.690 36 A CB 1.849 20.884 19.000 0.058 0.000 1.287 36 A HN 0.969 nan 8.150 nan 0.000 0.402 37 R N -0.302 120.034 120.500 -0.273 0.000 2.712 37 R HA 0.678 5.007 4.340 -0.019 0.000 0.272 37 R C -0.568 175.591 176.300 -0.235 0.000 1.032 37 R CA -0.179 55.801 56.100 -0.200 0.000 0.874 37 R CB 0.720 30.984 30.300 -0.060 0.000 1.256 37 R HN 0.977 nan 8.270 nan 0.000 0.468 38 S N 0.768 116.402 115.700 -0.110 0.000 2.585 38 S HA 0.541 4.999 4.470 -0.019 0.000 0.273 38 S C -0.204 174.428 174.600 0.053 0.000 1.339 38 S CA -0.610 57.571 58.200 -0.032 0.000 1.028 38 S CB 0.920 64.201 63.200 0.135 0.000 0.906 38 S HN 0.496 nan 8.310 nan 0.000 0.528 39 L N 0.844 122.110 121.223 0.071 0.000 2.526 39 L HA 0.695 5.024 4.340 -0.019 0.000 0.263 39 L C -1.000 175.941 176.870 0.119 0.000 0.943 39 L CA -0.314 54.585 54.840 0.099 0.000 0.859 39 L CB 1.681 43.788 42.059 0.079 0.000 1.313 39 L HN 1.070 nan 8.230 nan 0.000 0.406 40 A N 4.342 127.242 122.820 0.133 0.000 2.319 40 A HA 0.791 5.100 4.320 -0.019 0.000 0.310 40 A C -1.404 176.259 177.584 0.132 0.000 1.152 40 A CA -0.493 51.626 52.037 0.137 0.000 0.783 40 A CB 1.526 20.608 19.000 0.138 0.000 1.184 40 A HN 0.444 nan 8.150 nan 0.000 0.474 41 V N 3.844 123.849 119.914 0.150 0.000 2.266 41 V HA 0.595 4.703 4.120 -0.019 0.000 0.271 41 V C 1.088 177.282 176.094 0.167 0.000 1.032 41 V CA 0.797 63.187 62.300 0.149 0.000 0.806 41 V CB -0.218 31.698 31.823 0.154 0.000 1.052 41 V HN 1.967 nan 8.190 nan 0.000 0.449 42 G N 4.799 113.661 108.800 0.104 0.000 2.536 42 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.280 42 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.280 42 G C 0.586 175.489 174.900 0.005 0.000 1.152 42 G CA 0.435 45.568 45.100 0.055 0.000 0.970 42 G HN 0.524 nan 8.290 nan 0.000 0.549 43 E N 0.389 120.520 120.200 -0.115 0.000 2.474 43 E HA 0.184 4.522 4.350 -0.019 0.000 0.194 43 E C 0.184 176.652 176.600 -0.220 0.000 1.041 43 E CA 0.219 56.503 56.400 -0.193 0.000 0.874 43 E CB 0.145 29.674 29.700 -0.286 0.000 0.914 43 E HN 0.463 nan 8.360 nan 0.000 0.498 44 Y N 1.218 121.546 120.300 0.046 0.000 2.335 44 Y HA 0.267 4.805 4.550 -0.019 0.000 0.331 44 Y C 0.979 176.916 175.900 0.062 0.000 1.094 44 Y CA 0.012 58.143 58.100 0.051 0.000 1.253 44 Y CB 0.716 39.204 38.460 0.047 0.000 1.203 44 Y HN -0.294 nan 8.280 nan 0.000 0.508 45 R N 1.346 121.977 120.500 0.218 0.000 2.867 45 R HA 0.867 5.196 4.340 -0.019 0.000 0.268 45 R C -0.315 176.085 176.300 0.167 0.000 1.014 45 R CA -1.022 55.177 56.100 0.166 0.000 0.946 45 R CB 2.451 32.831 30.300 0.133 0.000 1.208 45 R HN 0.868 nan 8.270 nan 0.000 0.477 46 G N -0.177 108.711 108.800 0.146 0.000 2.336 46 G HA2 0.297 4.246 3.960 -0.019 0.000 0.286 46 G HA3 0.297 4.246 3.960 -0.019 0.000 0.286 46 G C -1.931 172.992 174.900 0.039 0.000 1.269 46 G CA -0.654 44.537 45.100 0.151 0.000 0.873 46 G HN 0.329 nan 8.290 nan 0.000 0.494 47 V N -0.086 119.793 119.914 -0.059 0.000 2.604 47 V HA 0.693 4.802 4.120 -0.019 0.000 0.305 47 V C -0.114 175.881 176.094 -0.165 0.000 1.043 47 V CA -0.713 61.417 62.300 -0.284 0.000 0.888 47 V CB 1.569 32.986 31.823 -0.677 0.000 0.995 47 V HN 0.707 nan 8.190 nan 0.000 0.429 48 V N 3.295 123.139 119.914 -0.117 0.000 2.483 48 V HA 0.618 4.726 4.120 -0.019 0.000 0.295 48 V C 0.102 176.209 176.094 0.021 0.000 1.035 48 V CA -0.225 62.077 62.300 0.003 0.000 0.896 48 V CB 2.190 34.064 31.823 0.085 0.000 0.986 48 V HN 0.984 nan 8.190 nan 0.000 0.447 49 T N 3.619 118.215 114.554 0.070 0.000 2.848 49 T HA 0.738 5.076 4.350 -0.019 0.000 0.285 49 T C -0.387 174.413 174.700 0.167 0.000 0.995 49 T CA -0.385 61.785 62.100 0.116 0.000 0.970 49 T CB 1.673 70.561 68.868 0.035 0.000 0.976 49 T HN 0.915 nan 8.240 nan 0.000 0.441 50 A N 3.623 126.583 122.820 0.232 0.000 2.319 50 A HA 0.829 5.138 4.320 -0.019 0.000 0.310 50 A C -0.619 176.980 177.584 0.026 0.000 1.152 50 A CA -0.726 51.387 52.037 0.128 0.000 0.783 50 A CB 0.445 19.542 19.000 0.161 0.000 1.184 50 A HN 0.868 nan 8.150 nan 0.000 0.474 51 I N 4.724 125.253 120.570 -0.070 0.000 2.448 51 I HA 0.313 4.471 4.170 -0.019 0.000 0.281 51 I C -2.392 173.510 176.117 -0.359 0.000 1.027 51 I CA -2.107 59.109 61.300 -0.140 0.000 1.111 51 I CB 2.343 40.330 38.000 -0.021 0.000 1.236 51 I HN 0.453 nan 8.210 nan 0.000 0.452 52 P HA 0.070 nan 4.420 nan 0.000 0.271 52 P C -1.007 176.015 177.300 -0.463 0.000 1.218 52 P CA 0.013 62.591 63.100 -0.870 0.000 0.780 52 P CB 1.465 31.968 31.700 -1.994 0.000 0.901 53 D N 3.334 123.569 120.400 -0.275 0.000 2.408 53 D HA 0.129 4.757 4.640 -0.019 0.000 0.261 53 D C 1.268 177.579 176.300 0.019 0.000 1.190 53 D CA -0.614 53.273 54.000 -0.188 0.000 0.910 53 D CB 0.295 40.868 40.800 -0.378 0.000 1.097 53 D HN -0.034 nan 8.370 nan 0.000 0.522 54 I N 2.348 122.991 120.570 0.122 0.000 2.208 54 I HA -0.226 3.933 4.170 -0.019 0.000 0.245 54 I C 2.360 178.580 176.117 0.170 0.000 1.097 54 I CA 1.018 62.496 61.300 0.297 0.000 1.363 54 I CB -1.450 36.695 38.000 0.241 0.000 1.051 54 I HN 0.432 nan 8.210 nan 0.000 0.413 55 A N 0.554 123.392 122.820 0.031 0.000 1.917 55 A HA -0.198 4.110 4.320 -0.019 0.000 0.219 55 A C 2.299 179.754 177.584 -0.216 0.000 1.182 55 A CA 1.535 53.538 52.037 -0.056 0.000 0.633 55 A CB -0.358 18.614 19.000 -0.046 0.000 0.819 55 A HN 0.276 nan 8.150 nan 0.000 0.448 56 R N -1.634 118.725 120.500 -0.234 0.000 2.362 56 R HA 0.130 4.458 4.340 -0.019 0.000 0.227 56 R C -0.549 175.462 176.300 -0.481 0.000 0.905 56 R CA 0.372 56.268 56.100 -0.341 0.000 1.067 56 R CB -0.573 29.605 30.300 -0.202 0.000 1.078 56 R HN 0.845 nan 8.270 nan 0.000 0.516 57 H N -0.227 118.459 119.070 -0.640 0.000 2.748 57 H HA -0.139 4.406 4.556 -0.019 0.000 0.322 57 H C -0.577 173.742 175.328 -1.682 0.000 1.208 57 H CA 0.587 55.739 56.048 -1.493 0.000 1.151 57 H CB -1.168 28.052 29.762 -0.905 0.000 1.505 57 H HN 0.036 nan 8.280 nan 0.000 0.429 58 T N 0.802 114.684 114.554 -1.121 0.000 2.896 58 T HA 0.552 4.890 4.350 -0.019 0.000 0.297 58 T C -0.870 173.823 174.700 -0.012 0.000 1.108 58 T CA -0.803 61.050 62.100 -0.413 0.000 1.004 58 T CB 2.421 71.122 68.868 -0.278 0.000 1.159 58 T HN 0.179 nan 8.240 nan 0.000 0.499 59 L N 2.346 123.605 121.223 0.059 0.000 2.356 59 L HA 0.532 4.860 4.340 -0.019 0.000 0.277 59 L C -1.114 175.735 176.870 -0.035 0.000 0.996 59 L CA -0.311 54.504 54.840 -0.042 0.000 0.822 59 L CB 1.063 43.162 42.059 0.067 0.000 1.256 59 L HN 0.748 nan 8.230 nan 0.000 0.413 60 H N 5.710 124.765 119.070 -0.025 0.000 2.517 60 H HA 0.572 5.117 4.556 -0.019 0.000 0.317 60 H C -0.656 174.689 175.328 0.027 0.000 1.080 60 H CA -0.938 55.112 56.048 0.003 0.000 1.301 60 H CB 1.400 31.144 29.762 -0.031 0.000 1.425 60 H HN 0.381 nan 8.280 nan 0.000 0.471 61 I N 2.787 123.489 120.570 0.221 0.000 2.433 61 I HA 0.158 4.316 4.170 -0.019 0.000 0.292 61 I C -0.128 176.110 176.117 0.202 0.000 1.001 61 I CA -0.597 60.821 61.300 0.197 0.000 1.119 61 I CB 1.351 39.475 38.000 0.208 0.000 1.289 61 I HN 0.643 nan 8.210 nan 0.000 0.438 62 N N 6.429 125.213 118.700 0.140 0.000 2.342 62 N HA 0.618 5.347 4.740 -0.019 0.000 0.293 62 N C -1.592 173.981 175.510 0.105 0.000 1.026 62 N CA -0.420 52.693 53.050 0.105 0.000 0.857 62 N CB 1.473 39.975 38.487 0.026 0.000 1.256 62 N HN 0.496 nan 8.380 nan 0.000 0.484 63 L N 2.043 123.351 121.223 0.140 0.000 2.329 63 L HA 0.517 4.846 4.340 -0.019 0.000 0.279 63 L C 0.414 177.340 176.870 0.094 0.000 1.014 63 L CA -1.008 53.900 54.840 0.113 0.000 0.814 63 L CB 1.750 43.900 42.059 0.152 0.000 1.257 63 L HN 0.666 nan 8.230 nan 0.000 0.424 64 S N 1.447 117.197 115.700 0.083 0.000 2.593 64 S HA 0.271 4.730 4.470 -0.019 0.000 0.269 64 S C 1.319 176.009 174.600 0.151 0.000 1.334 64 S CA -0.088 58.205 58.200 0.155 0.000 1.015 64 S CB 1.537 64.903 63.200 0.276 0.000 0.912 64 S HN 0.744 nan 8.310 nan 0.000 0.541 65 A N 2.307 125.219 122.820 0.153 0.000 1.985 65 A HA -0.079 4.230 4.320 -0.019 0.000 0.223 65 A C 2.175 179.824 177.584 0.107 0.000 1.189 65 A CA 2.169 54.272 52.037 0.109 0.000 0.658 65 A CB -1.868 17.186 19.000 0.091 0.000 0.820 65 A HN 1.280 nan 8.150 nan 0.000 0.464 66 G N -1.218 107.665 108.800 0.138 0.000 2.534 66 G HA2 0.086 4.035 3.960 -0.019 0.000 0.217 66 G HA3 0.086 4.035 3.960 -0.019 0.000 0.217 66 G C 1.243 176.236 174.900 0.154 0.000 1.128 66 G CA 0.839 46.037 45.100 0.163 0.000 0.784 66 G HN 0.484 nan 8.290 nan 0.000 0.542 67 L N -0.067 121.214 121.223 0.096 0.000 2.640 67 L HA 0.232 4.561 4.340 -0.019 0.000 0.230 67 L C 2.088 178.932 176.870 -0.043 0.000 1.123 67 L CA -0.143 54.720 54.840 0.039 0.000 0.900 67 L CB 0.220 42.318 42.059 0.065 0.000 1.146 67 L HN -0.001 nan 8.230 nan 0.000 0.484 68 E N 0.887 121.075 120.200 -0.020 0.000 2.118 68 E HA -0.181 4.158 4.350 -0.019 0.000 0.195 68 E C -0.371 176.159 176.600 -0.117 0.000 0.992 68 E CA 1.360 57.751 56.400 -0.014 0.000 0.804 68 E CB -1.157 28.561 29.700 0.031 0.000 0.741 68 E HN 0.415 nan 8.360 nan 0.000 0.458 69 P HA -0.097 nan 4.420 nan 0.000 0.220 69 P C 0.912 178.011 177.300 -0.334 0.000 1.148 69 P CA 1.027 63.894 63.100 -0.387 0.000 0.803 69 P CB 0.125 31.332 31.700 -0.822 0.000 0.782 70 V N -5.439 114.284 119.914 -0.319 0.000 2.804 70 V HA 0.618 4.727 4.120 -0.019 0.000 0.360 70 V C 1.418 177.441 176.094 -0.119 0.000 1.282 70 V CA -0.040 62.159 62.300 -0.168 0.000 1.274 70 V CB -0.489 31.274 31.823 -0.100 0.000 1.415 70 V HN -0.077 nan 8.190 nan 0.000 0.610 71 A N 1.589 124.326 122.820 -0.138 0.000 1.883 71 A HA -0.013 4.296 4.320 -0.019 0.000 0.217 71 A C 2.438 179.873 177.584 -0.248 0.000 1.186 71 A CA 2.494 54.408 52.037 -0.206 0.000 0.624 71 A CB -0.733 18.116 19.000 -0.252 0.000 0.822 71 A HN 1.220 nan 8.150 nan 0.000 0.444 72 A N -0.646 122.062 122.820 -0.186 0.000 1.908 72 A HA -0.208 4.101 4.320 -0.019 0.000 0.218 72 A C 1.981 179.515 177.584 -0.084 0.000 1.181 72 A CA 2.014 53.967 52.037 -0.140 0.000 0.627 72 A CB -0.542 18.409 19.000 -0.081 0.000 0.818 72 A HN 0.640 nan 8.150 nan 0.000 0.445 73 E N -1.002 119.164 120.200 -0.056 0.000 2.150 73 E HA -0.157 4.181 4.350 -0.019 0.000 0.193 73 E C 1.904 178.497 176.600 -0.012 0.000 0.985 73 E CA 1.344 57.733 56.400 -0.018 0.000 0.814 73 E CB -0.269 29.434 29.700 0.004 0.000 0.752 73 E HN 0.658 nan 8.360 nan 0.000 0.466 74 C N 0.066 119.346 119.300 -0.032 0.000 2.440 74 C HA -0.045 4.403 4.460 -0.019 0.000 0.278 74 C C 2.432 177.417 174.990 -0.008 0.000 1.295 74 C CA 0.293 59.305 59.018 -0.010 0.000 1.738 74 C CB -0.870 26.858 27.740 -0.020 0.000 1.987 74 C HN 0.458 nan 8.230 nan 0.000 0.492 75 L N 1.166 122.350 121.223 -0.065 0.000 2.046 75 L HA -0.148 4.180 4.340 -0.019 0.000 0.208 75 L C 2.913 179.796 176.870 0.022 0.000 1.077 75 L CA 1.673 56.492 54.840 -0.036 0.000 0.747 75 L CB -0.882 41.112 42.059 -0.109 0.000 0.896 75 L HN 0.321 nan 8.230 nan 0.000 0.432 76 A N 0.223 123.048 122.820 0.008 0.000 1.933 76 A HA -0.215 4.094 4.320 -0.019 0.000 0.218 76 A C 2.327 179.932 177.584 0.036 0.000 1.175 76 A CA 1.660 53.713 52.037 0.026 0.000 0.628 76 A CB -0.334 18.675 19.000 0.015 0.000 0.814 76 A HN 0.337 nan 8.150 nan 0.000 0.444 77 K N -0.992 119.427 120.400 0.033 0.000 2.057 77 K HA -0.086 4.223 4.320 -0.019 0.000 0.207 77 K C 2.032 178.654 176.600 0.036 0.000 1.049 77 K CA 1.489 57.793 56.287 0.028 0.000 0.931 77 K CB -0.261 32.260 32.500 0.035 0.000 0.714 77 K HN 0.352 nan 8.250 nan 0.000 0.440 78 M N 0.868 120.523 119.600 0.091 0.000 2.175 78 M HA -0.110 4.358 4.480 -0.019 0.000 0.264 78 M C 2.437 178.875 176.300 0.230 0.000 1.063 78 M CA 1.636 57.048 55.300 0.186 0.000 1.119 78 M CB -1.075 31.681 32.600 0.260 0.000 1.377 78 M HN 0.162 nan 8.290 nan 0.000 0.415 79 S N -0.174 115.624 115.700 0.164 0.000 2.423 79 S HA -0.063 4.395 4.470 -0.019 0.000 0.231 79 S C 2.015 176.679 174.600 0.106 0.000 1.014 79 S CA 0.654 58.957 58.200 0.170 0.000 0.965 79 S CB -0.335 62.943 63.200 0.129 0.000 0.785 79 S HN 0.463 nan 8.310 nan 0.000 0.495 80 R N -0.126 120.397 120.500 0.038 0.000 2.161 80 R HA 0.227 4.556 4.340 -0.019 0.000 0.213 80 R C 2.177 178.412 176.300 -0.108 0.000 1.055 80 R CA 0.833 56.919 56.100 -0.023 0.000 0.996 80 R CB -0.381 29.900 30.300 -0.032 0.000 0.901 80 R HN 0.424 nan 8.270 nan 0.000 0.456 81 L N -0.427 120.690 121.223 -0.177 0.000 2.179 81 L HA 0.025 4.353 4.340 -0.019 0.000 0.208 81 L C 0.885 177.422 176.870 -0.555 0.000 1.096 81 L CA 1.758 56.336 54.840 -0.437 0.000 0.779 81 L CB 0.001 41.673 42.059 -0.645 0.000 0.922 81 L HN -0.040 nan 8.230 nan 0.000 0.443 82 F N -0.262 119.659 119.950 -0.048 0.000 2.641 82 F HA 0.262 4.777 4.527 -0.020 0.000 0.302 82 F C 0.703 176.503 175.800 -0.001 0.000 1.098 82 F CA -0.479 57.513 58.000 -0.014 0.000 1.318 82 F CB -0.569 38.487 39.000 0.093 0.000 1.035 82 F HN 0.045 nan 8.300 nan 0.000 0.551 83 D N 1.088 121.535 120.400 0.078 0.000 2.686 83 D HA -0.226 4.403 4.640 -0.019 0.000 0.235 83 D C 1.030 177.395 176.300 0.110 0.000 1.160 83 D CA 0.424 54.448 54.000 0.040 0.000 0.645 83 D CB -0.927 39.841 40.800 -0.053 0.000 1.039 83 D HN 0.357 nan 8.370 nan 0.000 0.423 84 L N -0.274 121.067 121.223 0.197 0.000 2.362 84 L HA -0.198 4.130 4.340 -0.019 0.000 0.219 84 L C 2.579 179.561 176.870 0.185 0.000 1.134 84 L CA 1.371 56.366 54.840 0.259 0.000 0.807 84 L CB -0.441 41.790 42.059 0.287 0.000 0.927 84 L HN 0.324 nan 8.230 nan 0.000 0.447 85 Q N -0.187 119.684 119.800 0.118 0.000 2.230 85 Q HA -0.094 4.234 4.340 -0.019 0.000 0.202 85 Q C 1.307 177.333 176.000 0.044 0.000 0.963 85 Q CA 0.584 56.437 55.803 0.084 0.000 0.866 85 Q CB -1.119 27.661 28.738 0.071 0.000 0.931 85 Q HN 0.362 nan 8.270 nan 0.000 0.452 86 C N 2.601 121.907 119.300 0.011 0.000 2.538 86 C HA 0.093 4.541 4.460 -0.019 0.000 0.408 86 C C 0.099 175.013 174.990 -0.127 0.000 1.421 86 C CA -0.081 58.879 59.018 -0.097 0.000 1.642 86 C CB -0.999 26.641 27.740 -0.166 0.000 2.553 86 C HN 0.606 nan 8.230 nan 0.000 0.604 87 N N 7.117 125.691 118.700 -0.210 0.000 2.621 87 N HA 0.299 5.028 4.740 -0.019 0.000 0.237 87 N C -1.274 174.053 175.510 -0.304 0.000 0.997 87 N CA -1.848 51.093 53.050 -0.182 0.000 0.918 87 N CB 1.550 39.959 38.487 -0.130 0.000 1.122 87 N HN 0.530 nan 8.380 nan 0.000 0.510 88 P HA -0.165 nan 4.420 nan 0.000 0.219 88 P C 0.799 177.933 177.300 -0.276 0.000 1.146 88 P CA 1.225 64.122 63.100 -0.339 0.000 0.808 88 P CB 0.617 32.156 31.700 -0.269 0.000 0.779 89 Q N -0.475 119.211 119.800 -0.189 0.000 2.124 89 Q HA -0.091 4.238 4.340 -0.019 0.000 0.202 89 Q C 2.437 178.346 176.000 -0.153 0.000 0.977 89 Q CA 1.128 56.847 55.803 -0.139 0.000 0.850 89 Q CB -0.445 28.241 28.738 -0.086 0.000 0.901 89 Q HN 0.327 nan 8.270 nan 0.000 0.429 90 I N -0.148 120.309 120.570 -0.189 0.000 2.233 90 I HA -0.225 3.933 4.170 -0.019 0.000 0.243 90 I C 2.200 178.141 176.117 -0.293 0.000 1.093 90 I CA 0.765 61.965 61.300 -0.166 0.000 1.380 90 I CB -0.217 37.704 38.000 -0.131 0.000 1.067 90 I HN 0.030 nan 8.210 nan 0.000 0.413 91 V N 1.341 120.898 119.914 -0.595 0.000 2.295 91 V HA -0.269 3.839 4.120 -0.019 0.000 0.246 91 V C 2.107 177.964 176.094 -0.395 0.000 1.049 91 V CA 1.905 63.721 62.300 -0.807 0.000 1.024 91 V CB -0.863 30.284 31.823 -1.126 0.000 0.648 91 V HN 0.459 nan 8.190 nan 0.000 0.447 92 N N 0.823 119.330 118.700 -0.320 0.000 2.244 92 N HA -0.093 4.636 4.740 -0.019 0.000 0.183 92 N C 1.915 177.356 175.510 -0.117 0.000 1.016 92 N CA 1.481 54.403 53.050 -0.214 0.000 0.866 92 N CB -0.526 37.840 38.487 -0.201 0.000 0.980 92 N HN 0.541 nan 8.380 nan 0.000 0.430 93 G N 0.776 109.521 108.800 -0.092 0.000 2.440 93 G HA2 -0.181 3.768 3.960 -0.019 0.000 0.218 93 G HA3 -0.181 3.768 3.960 -0.019 0.000 0.218 93 G C 1.646 176.561 174.900 0.025 0.000 1.154 93 G CA 1.135 46.218 45.100 -0.027 0.000 0.767 93 G HN 0.439 nan 8.290 nan 0.000 0.552 94 A N 0.334 123.194 122.820 0.067 0.000 1.898 94 A HA 0.264 4.572 4.320 -0.019 0.000 0.214 94 A C 2.344 180.036 177.584 0.181 0.000 1.183 94 A CA 0.805 52.945 52.037 0.171 0.000 0.622 94 A CB -0.323 18.899 19.000 0.369 0.000 0.824 94 A HN 0.315 nan 8.150 nan 0.000 0.444 95 L N -0.921 120.370 121.223 0.113 0.000 2.362 95 L HA 0.063 4.391 4.340 -0.019 0.000 0.219 95 L C 1.868 178.783 176.870 0.075 0.000 1.134 95 L CA 0.444 55.338 54.840 0.089 0.000 0.807 95 L CB -1.032 40.953 42.059 -0.123 0.000 0.927 95 L HN 0.679 nan 8.230 nan 0.000 0.447 96 G N 1.580 110.403 108.800 0.038 0.000 2.574 96 G HA2 -0.433 3.516 3.960 -0.019 0.000 0.286 96 G HA3 -0.433 3.516 3.960 -0.019 0.000 0.286 96 G C 0.850 175.747 174.900 -0.005 0.000 1.212 96 G CA 0.619 45.741 45.100 0.037 0.000 0.979 96 G HN 0.489 nan 8.290 nan 0.000 0.557 97 R N 0.055 120.577 120.500 0.037 0.000 2.152 97 R HA 0.151 4.479 4.340 -0.019 0.000 0.232 97 R C 2.650 178.946 176.300 -0.007 0.000 1.117 97 R CA 1.893 58.006 56.100 0.023 0.000 0.981 97 R CB -0.410 29.929 30.300 0.066 0.000 0.870 97 R HN 0.603 nan 8.270 nan 0.000 0.451 98 L N 1.410 122.634 121.223 0.002 0.000 2.081 98 L HA -0.073 4.256 4.340 -0.019 0.000 0.212 98 L C 2.052 178.689 176.870 -0.388 0.000 1.080 98 L CA 2.357 57.137 54.840 -0.100 0.000 0.754 98 L CB -0.748 41.206 42.059 -0.176 0.000 0.893 98 L HN 0.436 nan 8.230 nan 0.000 0.433 99 G N -2.796 105.682 108.800 -0.535 0.000 3.020 99 G HA2 0.178 4.126 3.960 -0.019 0.000 0.217 99 G HA3 0.178 4.126 3.960 -0.019 0.000 0.217 99 G C 1.517 176.212 174.900 -0.342 0.000 1.144 99 G CA 0.402 44.998 45.100 -0.838 0.000 0.760 99 G HN 0.552 nan 8.290 nan 0.000 0.548 100 A N 1.322 124.023 122.820 -0.198 0.000 1.997 100 A HA 0.069 4.378 4.320 -0.019 0.000 0.221 100 A C 2.682 180.222 177.584 -0.073 0.000 1.172 100 A CA 2.381 54.355 52.037 -0.105 0.000 0.645 100 A CB -0.520 18.445 19.000 -0.057 0.000 0.813 100 A HN 0.743 nan 8.150 nan 0.000 0.454 101 A N -0.781 122.002 122.820 -0.060 0.000 1.968 101 A HA 0.031 4.340 4.320 -0.019 0.000 0.217 101 A C 1.457 179.023 177.584 -0.031 0.000 1.169 101 A CA 0.973 52.996 52.037 -0.023 0.000 0.638 101 A CB -0.044 18.961 19.000 0.009 0.000 0.812 101 A HN 0.520 nan 8.150 nan 0.000 0.446 102 R N -0.498 119.972 120.500 -0.049 0.000 2.644 102 R HA 0.205 4.534 4.340 -0.019 0.000 0.271 102 R C -2.459 173.785 176.300 -0.093 0.000 1.687 102 R CA -1.345 54.705 56.100 -0.083 0.000 1.655 102 R CB 0.833 31.047 30.300 -0.145 0.000 1.285 102 R HN 0.226 nan 8.270 nan 0.000 0.643 103 P HA -0.098 nan 4.420 nan 0.000 0.231 103 P C 0.872 178.051 177.300 -0.201 0.000 1.158 103 P CA 1.022 64.039 63.100 -0.139 0.000 0.763 103 P CB 0.372 32.001 31.700 -0.118 0.000 0.805 104 G N -0.111 108.554 108.800 -0.224 0.000 3.189 104 G HA2 0.064 4.013 3.960 -0.019 0.000 0.225 104 G HA3 0.064 4.013 3.960 -0.019 0.000 0.225 104 G C 0.485 175.080 174.900 -0.509 0.000 1.159 104 G CA -0.174 44.735 45.100 -0.319 0.000 0.763 104 G HN 0.173 nan 8.290 nan 0.000 0.549 105 L N 1.418 122.324 121.223 -0.529 0.000 2.525 105 L HA 0.311 4.639 4.340 -0.019 0.000 0.278 105 L C -0.341 176.137 176.870 -0.652 0.000 1.218 105 L CA 0.713 55.079 54.840 -0.789 0.000 0.878 105 L CB 0.445 41.929 42.059 -0.958 0.000 1.127 105 L HN 0.073 nan 8.230 nan 0.000 0.492 106 R N 4.129 124.273 120.500 -0.593 0.000 2.867 106 R HA 0.457 4.785 4.340 -0.019 0.000 0.268 106 R C -1.072 175.100 176.300 -0.215 0.000 1.014 106 R CA -0.991 54.879 56.100 -0.384 0.000 0.946 106 R CB 1.531 31.456 30.300 -0.625 0.000 1.208 106 R HN 0.696 nan 8.270 nan 0.000 0.477 107 L N 3.845 124.964 121.223 -0.173 0.000 2.261 107 L HA 0.384 4.713 4.340 -0.019 0.000 0.289 107 L C -2.112 174.571 176.870 -0.312 0.000 1.059 107 L CA -1.718 52.937 54.840 -0.309 0.000 0.816 107 L CB 1.276 43.056 42.059 -0.464 0.000 1.191 107 L HN 0.210 nan 8.230 nan 0.000 0.431 108 P HA 0.166 nan 4.420 nan 0.000 0.270 108 P C -0.057 177.004 177.300 -0.400 0.000 1.242 108 P CA -0.097 62.711 63.100 -0.487 0.000 0.768 108 P CB 1.204 32.378 31.700 -0.877 0.000 0.820 109 G N 2.278 110.865 108.800 -0.354 0.000 3.022 109 G HA2 0.547 4.496 3.960 -0.019 0.000 0.157 109 G HA3 0.547 4.496 3.960 -0.019 0.000 0.157 109 G C -0.474 174.248 174.900 -0.297 0.000 1.468 109 G CA -0.168 44.747 45.100 -0.307 0.000 1.058 109 G HN 0.698 nan 8.290 nan 0.000 0.581 110 C N -3.482 115.665 119.300 -0.255 0.000 3.318 110 C HA 0.655 5.104 4.460 -0.019 0.000 0.322 110 C C 0.780 175.673 174.990 -0.161 0.000 1.398 110 C CA -0.487 58.401 59.018 -0.217 0.000 1.339 110 C CB 1.165 28.774 27.740 -0.219 0.000 1.668 110 C HN 0.491 nan 8.230 nan 0.000 0.462 111 V N 0.948 120.793 119.914 -0.116 0.000 3.647 111 V HA 0.261 4.369 4.120 -0.019 0.000 0.279 111 V C 0.020 176.104 176.094 -0.017 0.000 1.314 111 V CA 1.833 64.102 62.300 -0.052 0.000 1.125 111 V CB -0.706 31.111 31.823 -0.010 0.000 0.907 111 V HN 0.992 nan 8.190 nan 0.000 0.434 112 D N -1.797 118.581 120.400 -0.036 0.000 2.633 112 D HA 0.409 5.038 4.640 -0.019 0.000 0.198 112 D C 0.563 176.879 176.300 0.026 0.000 1.273 112 D CA 0.314 54.331 54.000 0.028 0.000 0.830 112 D CB 1.195 42.037 40.800 0.069 0.000 1.771 112 D HN -0.037 nan 8.370 nan 0.000 0.547 113 A N 3.213 126.092 122.820 0.099 0.000 1.908 113 A HA -0.093 4.215 4.320 -0.019 0.000 0.218 113 A C 1.920 179.691 177.584 0.312 0.000 1.181 113 A CA 1.477 53.612 52.037 0.164 0.000 0.627 113 A CB -0.775 18.410 19.000 0.308 0.000 0.818 113 A HN 0.626 nan 8.150 nan 0.000 0.445 114 F N 0.947 120.990 119.950 0.155 0.000 2.046 114 F HA -0.222 4.293 4.527 -0.020 0.000 0.297 114 F C 2.209 178.061 175.800 0.088 0.000 1.123 114 F CA 2.334 60.413 58.000 0.131 0.000 1.199 114 F CB -0.748 38.322 39.000 0.118 0.000 0.972 114 F HN 0.470 nan 8.300 nan 0.000 0.474 115 E N -0.367 119.722 120.200 -0.185 0.000 2.086 115 E HA -0.380 3.959 4.350 -0.019 0.000 0.200 115 E C 2.246 178.576 176.600 -0.450 0.000 1.012 115 E CA 1.704 57.748 56.400 -0.595 0.000 0.812 115 E CB -0.389 28.848 29.700 -0.771 0.000 0.743 115 E HN 0.516 nan 8.360 nan 0.000 0.453 116 Q N 0.059 119.728 119.800 -0.219 0.000 2.124 116 Q HA -0.072 4.257 4.340 -0.019 0.000 0.202 116 Q C 1.969 177.992 176.000 0.039 0.000 0.977 116 Q CA 1.993 57.724 55.803 -0.121 0.000 0.850 116 Q CB -0.773 27.856 28.738 -0.182 0.000 0.901 116 Q HN 0.376 nan 8.270 nan 0.000 0.429 117 G N -0.625 108.252 108.800 0.128 0.000 2.418 117 G HA2 -0.193 3.756 3.960 -0.019 0.000 0.217 117 G HA3 -0.193 3.756 3.960 -0.019 0.000 0.217 117 G C 1.445 176.302 174.900 -0.073 0.000 1.158 117 G CA 0.928 46.033 45.100 0.008 0.000 0.771 117 G HN 0.306 nan 8.290 nan 0.000 0.545 118 V N 0.613 120.409 119.914 -0.196 0.000 2.407 118 V HA -0.170 3.938 4.120 -0.019 0.000 0.248 118 V C 2.946 179.062 176.094 0.038 0.000 1.055 118 V CA 1.938 64.172 62.300 -0.109 0.000 1.049 118 V CB -0.411 31.339 31.823 -0.123 0.000 0.662 118 V HN 0.328 nan 8.190 nan 0.000 0.455 119 R N -0.159 120.360 120.500 0.032 0.000 2.090 119 R HA -0.029 4.299 4.340 -0.019 0.000 0.228 119 R C 2.414 178.817 176.300 0.171 0.000 1.110 119 R CA 1.292 57.452 56.100 0.101 0.000 0.973 119 R CB -0.494 29.837 30.300 0.051 0.000 0.869 119 R HN 0.527 nan 8.270 nan 0.000 0.440 120 A N 1.137 124.078 122.820 0.201 0.000 1.930 120 A HA -0.111 4.197 4.320 -0.019 0.000 0.217 120 A C 2.093 179.842 177.584 0.274 0.000 1.175 120 A CA 1.081 53.311 52.037 0.322 0.000 0.627 120 A CB -0.338 18.845 19.000 0.304 0.000 0.815 120 A HN 0.159 nan 8.150 nan 0.000 0.443 121 I N -0.333 120.340 120.570 0.173 0.000 2.233 121 I HA -0.184 3.975 4.170 -0.019 0.000 0.243 121 I C 1.987 178.183 176.117 0.132 0.000 1.093 121 I CA 0.946 62.336 61.300 0.150 0.000 1.380 121 I CB -0.177 37.878 38.000 0.092 0.000 1.067 121 I HN 0.249 nan 8.210 nan 0.000 0.413 122 L N 0.303 121.594 121.223 0.113 0.000 2.549 122 L HA -0.049 4.280 4.340 -0.019 0.000 0.229 122 L C 2.098 179.013 176.870 0.074 0.000 1.158 122 L CA 0.788 55.680 54.840 0.086 0.000 0.842 122 L CB -0.805 41.307 42.059 0.089 0.000 0.952 122 L HN 0.313 nan 8.230 nan 0.000 0.452 123 G N -0.990 107.878 108.800 0.113 0.000 3.042 123 G HA2 0.026 3.975 3.960 -0.019 0.000 0.212 123 G HA3 0.026 3.975 3.960 -0.019 0.000 0.212 123 G C 0.541 175.451 174.900 0.016 0.000 1.166 123 G CA -0.357 44.789 45.100 0.078 0.000 0.767 123 G HN 0.306 nan 8.290 nan 0.000 0.546 124 Q N -0.052 119.766 119.800 0.030 0.000 2.297 124 Q HA 0.299 4.628 4.340 -0.019 0.000 0.267 124 Q C 0.377 176.283 176.000 -0.156 0.000 1.006 124 Q CA -0.493 55.254 55.803 -0.095 0.000 0.896 124 Q CB 1.203 29.944 28.738 0.005 0.000 1.186 124 Q HN 0.119 nan 8.270 nan 0.000 0.392 125 L N 2.506 123.567 121.223 -0.270 0.000 3.742 125 L HA -0.252 4.077 4.340 -0.019 0.000 0.431 125 L C -1.015 175.748 176.870 -0.178 0.000 1.220 125 L CA 0.990 55.691 54.840 -0.232 0.000 0.863 125 L CB -1.098 40.857 42.059 -0.174 0.000 1.751 125 L HN 0.472 nan 8.230 nan 0.000 0.922 126 V N -3.844 115.966 119.914 -0.174 0.000 3.188 126 V HA 0.883 4.992 4.120 -0.019 0.000 0.305 126 V C 0.295 176.306 176.094 -0.139 0.000 1.232 126 V CA -0.405 61.815 62.300 -0.133 0.000 1.043 126 V CB 1.749 33.519 31.823 -0.087 0.000 1.068 126 V HN 0.581 nan 8.190 nan 0.000 0.439 127 S N 0.461 116.089 115.700 -0.120 0.000 2.580 127 S HA 0.379 4.838 4.470 -0.019 0.000 0.274 127 S C 1.082 175.616 174.600 -0.109 0.000 1.329 127 S CA 0.159 58.287 58.200 -0.121 0.000 1.036 127 S CB 1.333 64.470 63.200 -0.106 0.000 0.919 127 S HN 1.268 nan 8.310 nan 0.000 0.515 128 V N 3.011 122.847 119.914 -0.131 0.000 2.277 128 V HA -0.313 3.796 4.120 -0.019 0.000 0.253 128 V C 2.988 179.025 176.094 -0.096 0.000 1.067 128 V CA 2.673 64.894 62.300 -0.132 0.000 1.047 128 V CB -1.816 29.895 31.823 -0.186 0.000 0.649 128 V HN 1.056 nan 8.190 nan 0.000 0.447 129 A N -1.091 121.674 122.820 -0.090 0.000 1.933 129 A HA -0.240 4.069 4.320 -0.019 0.000 0.218 129 A C 2.205 179.759 177.584 -0.049 0.000 1.175 129 A CA 2.352 54.349 52.037 -0.067 0.000 0.628 129 A CB -0.447 18.514 19.000 -0.064 0.000 0.814 129 A HN 0.541 nan 8.150 nan 0.000 0.444 130 M N -0.694 118.874 119.600 -0.053 0.000 2.123 130 M HA -0.063 4.406 4.480 -0.019 0.000 0.263 130 M C 2.560 178.845 176.300 -0.025 0.000 1.069 130 M CA 1.345 56.621 55.300 -0.040 0.000 1.133 130 M CB -0.392 32.179 32.600 -0.049 0.000 1.356 130 M HN 0.433 nan 8.290 nan 0.000 0.415 131 A N 0.591 123.395 122.820 -0.027 0.000 1.940 131 A HA -0.130 4.179 4.320 -0.019 0.000 0.219 131 A C 2.367 179.961 177.584 0.017 0.000 1.176 131 A CA 2.090 54.127 52.037 -0.001 0.000 0.631 131 A CB -1.033 17.966 19.000 -0.002 0.000 0.814 131 A HN 0.508 nan 8.150 nan 0.000 0.446 132 A N -0.356 122.464 122.820 -0.001 0.000 1.858 132 A HA -0.170 4.138 4.320 -0.019 0.000 0.216 132 A C 2.095 179.691 177.584 0.019 0.000 1.190 132 A CA 2.197 54.241 52.037 0.012 0.000 0.617 132 A CB -0.452 18.540 19.000 -0.014 0.000 0.827 132 A HN 0.434 nan 8.150 nan 0.000 0.443 133 K N -0.821 119.580 120.400 0.002 0.000 2.097 133 K HA -0.028 4.281 4.320 -0.019 0.000 0.205 133 K C 1.802 178.407 176.600 0.009 0.000 1.050 133 K CA 0.991 57.279 56.287 0.001 0.000 0.938 133 K CB -0.395 32.098 32.500 -0.012 0.000 0.718 133 K HN 0.382 nan 8.250 nan 0.000 0.442 134 L N 0.823 122.053 121.223 0.012 0.000 2.017 134 L HA -0.183 4.146 4.340 -0.019 0.000 0.208 134 L C 1.701 178.593 176.870 0.037 0.000 1.073 134 L CA 2.014 56.866 54.840 0.020 0.000 0.745 134 L CB -1.050 41.021 42.059 0.021 0.000 0.894 134 L HN 0.197 nan 8.230 nan 0.000 0.432 135 T N -0.009 114.581 114.554 0.059 0.000 2.759 135 T HA -0.181 4.158 4.350 -0.019 0.000 0.269 135 T C 1.921 176.654 174.700 0.055 0.000 1.042 135 T CA 1.294 63.450 62.100 0.093 0.000 1.140 135 T CB -0.614 68.355 68.868 0.169 0.000 0.864 135 T HN 0.527 nan 8.240 nan 0.000 0.455 136 A N 2.066 124.913 122.820 0.046 0.000 1.908 136 A HA -0.165 4.143 4.320 -0.019 0.000 0.218 136 A C 2.398 179.977 177.584 -0.008 0.000 1.181 136 A CA 1.488 53.538 52.037 0.022 0.000 0.627 136 A CB -0.506 18.503 19.000 0.016 0.000 0.818 136 A HN 0.469 nan 8.150 nan 0.000 0.445 137 R N -0.669 119.828 120.500 -0.006 0.000 2.073 137 R HA -0.094 4.235 4.340 -0.019 0.000 0.234 137 R C 1.995 178.280 176.300 -0.027 0.000 1.134 137 R CA 1.519 57.606 56.100 -0.021 0.000 0.952 137 R CB -0.753 29.541 30.300 -0.010 0.000 0.850 137 R HN 0.384 nan 8.270 nan 0.000 0.433 138 V N 1.370 121.288 119.914 0.006 0.000 2.407 138 V HA -0.258 3.850 4.120 -0.019 0.000 0.248 138 V C 2.507 178.598 176.094 -0.006 0.000 1.055 138 V CA 1.915 64.250 62.300 0.058 0.000 1.049 138 V CB -0.810 31.043 31.823 0.050 0.000 0.662 138 V HN 0.418 nan 8.190 nan 0.000 0.455 139 A N -0.282 122.473 122.820 -0.108 0.000 1.845 139 A HA -0.298 4.011 4.320 -0.019 0.000 0.215 139 A C 2.195 179.733 177.584 -0.077 0.000 1.195 139 A CA 2.063 54.004 52.037 -0.161 0.000 0.616 139 A CB -0.584 18.349 19.000 -0.112 0.000 0.832 139 A HN 0.612 nan 8.150 nan 0.000 0.443 140 Q N -1.193 118.569 119.800 -0.064 0.000 2.135 140 Q HA -0.152 4.176 4.340 -0.019 0.000 0.204 140 Q C 1.992 177.920 176.000 -0.119 0.000 0.981 140 Q CA 1.360 57.123 55.803 -0.066 0.000 0.856 140 Q CB -0.333 28.370 28.738 -0.059 0.000 0.902 140 Q HN 0.519 nan 8.270 nan 0.000 0.425 141 L N -0.824 120.279 121.223 -0.199 0.000 2.217 141 L HA -0.125 4.204 4.340 -0.019 0.000 0.211 141 L C 0.672 177.170 176.870 -0.619 0.000 1.107 141 L CA 1.718 56.293 54.840 -0.442 0.000 0.783 141 L CB 0.077 41.775 42.059 -0.601 0.000 0.919 141 L HN 0.183 nan 8.230 nan 0.000 0.442 142 Y N -1.944 118.327 120.300 -0.048 0.000 2.610 142 Y HA 0.471 5.010 4.550 -0.019 0.000 0.254 142 Y C 1.196 177.075 175.900 -0.035 0.000 1.110 142 Y CA -0.341 57.737 58.100 -0.036 0.000 1.238 142 Y CB -0.384 38.055 38.460 -0.035 0.000 1.322 142 Y HN -0.022 nan 8.280 nan 0.000 0.547 143 G N 0.191 109.030 108.800 0.065 0.000 2.562 143 G HA2 0.352 4.300 3.960 -0.019 0.000 0.275 143 G HA3 0.352 4.300 3.960 -0.019 0.000 0.275 143 G C -0.418 174.521 174.900 0.066 0.000 1.196 143 G CA -0.379 44.754 45.100 0.055 0.000 0.908 143 G HN -0.063 nan 8.290 nan 0.000 0.524 144 E N 0.183 120.433 120.200 0.084 0.000 2.081 144 E HA 0.197 4.536 4.350 -0.019 0.000 0.276 144 E C 0.120 176.775 176.600 0.091 0.000 0.950 144 E CA -0.684 55.764 56.400 0.080 0.000 0.776 144 E CB 1.591 31.341 29.700 0.084 0.000 1.094 144 E HN 0.442 nan 8.360 nan 0.000 0.402 145 R N 3.356 123.902 120.500 0.076 0.000 2.489 145 R HA 0.105 4.433 4.340 -0.019 0.000 0.287 145 R C -0.407 175.954 176.300 0.102 0.000 1.053 145 R CA -0.053 56.100 56.100 0.088 0.000 1.036 145 R CB 0.059 30.395 30.300 0.060 0.000 0.966 145 R HN 0.433 nan 8.270 nan 0.000 0.432 146 L N 4.956 126.267 121.223 0.146 0.000 2.360 146 L HA 0.093 4.421 4.340 -0.019 0.000 0.276 146 L C 0.690 177.623 176.870 0.105 0.000 1.121 146 L CA -0.264 54.669 54.840 0.155 0.000 0.845 146 L CB 1.038 43.250 42.059 0.255 0.000 1.143 146 L HN 0.758 nan 8.230 nan 0.000 0.452 147 D N 1.489 121.921 120.400 0.052 0.000 2.117 147 D HA -0.173 4.455 4.640 -0.019 0.000 0.198 147 D C 1.476 177.734 176.300 -0.069 0.000 0.982 147 D CA 1.419 55.420 54.000 0.002 0.000 0.828 147 D CB 0.072 40.868 40.800 -0.007 0.000 0.967 147 D HN 0.652 nan 8.370 nan 0.000 0.464 148 D N -0.341 119.974 120.400 -0.142 0.000 2.312 148 D HA -0.154 4.475 4.640 -0.019 0.000 0.211 148 D C 0.136 175.939 176.300 -0.828 0.000 0.964 148 D CA 0.390 54.114 54.000 -0.462 0.000 0.877 148 D CB -0.260 40.228 40.800 -0.519 0.000 0.924 148 D HN 0.194 nan 8.370 nan 0.000 0.515 149 F N -0.325 119.688 119.950 0.105 0.000 2.794 149 F HA 0.327 4.842 4.527 -0.019 0.000 0.353 149 F C -1.937 173.960 175.800 0.162 0.000 1.371 149 F CA -2.410 55.686 58.000 0.160 0.000 1.173 149 F CB 1.900 41.044 39.000 0.241 0.000 1.693 149 F HN -0.274 nan 8.300 nan 0.000 0.606 150 P HA -0.262 nan 4.420 nan 0.000 0.219 150 P C 1.315 178.674 177.300 0.097 0.000 1.151 150 P CA 1.750 64.917 63.100 0.112 0.000 0.850 150 P CB 0.247 31.983 31.700 0.060 0.000 0.784 151 E N -2.392 117.859 120.200 0.085 0.000 2.502 151 E HA -0.075 4.263 4.350 -0.019 0.000 0.194 151 E C -0.125 176.376 176.600 -0.164 0.000 1.062 151 E CA 0.450 56.811 56.400 -0.065 0.000 0.867 151 E CB -0.435 29.176 29.700 -0.149 0.000 0.888 151 E HN 0.331 nan 8.360 nan 0.000 0.510 152 Y N 0.726 121.091 120.300 0.107 0.000 2.341 152 Y HA 0.485 5.024 4.550 -0.019 0.000 0.337 152 Y C 0.073 176.030 175.900 0.095 0.000 1.014 152 Y CA -1.033 57.125 58.100 0.096 0.000 1.111 152 Y CB 1.654 40.182 38.460 0.112 0.000 1.194 152 Y HN -0.063 nan 8.280 nan 0.000 0.462 153 I N 2.844 123.569 120.570 0.258 0.000 2.509 153 I HA 0.495 4.654 4.170 -0.019 0.000 0.293 153 I C -0.897 175.340 176.117 0.200 0.000 1.020 153 I CA -0.574 60.833 61.300 0.179 0.000 1.088 153 I CB 0.800 38.861 38.000 0.102 0.000 1.267 153 I HN 0.611 nan 8.210 nan 0.000 0.430 154 C N 6.068 125.474 119.300 0.177 0.000 2.605 154 C HA 0.245 4.693 4.460 -0.019 0.000 0.404 154 C C 0.295 175.416 174.990 0.218 0.000 1.284 154 C CA -0.421 58.718 59.018 0.201 0.000 2.199 154 C CB -0.010 27.835 27.740 0.175 0.000 2.647 154 C HN 0.619 nan 8.230 nan 0.000 0.604 155 F N 3.611 123.644 119.950 0.138 0.000 2.563 155 F HA 0.237 4.753 4.527 -0.018 0.000 0.363 155 F C -1.623 174.285 175.800 0.180 0.000 1.123 155 F CA -1.135 56.954 58.000 0.149 0.000 1.307 155 F CB 0.247 39.332 39.000 0.143 0.000 1.115 155 F HN 0.458 nan 8.300 nan 0.000 0.592 156 P HA -0.006 nan 4.420 nan 0.000 0.261 156 P C -0.740 176.761 177.300 0.334 0.000 1.173 156 P CA 0.132 63.286 63.100 0.090 0.000 0.760 156 P CB 0.246 31.923 31.700 -0.038 0.000 0.783 157 T N 1.312 115.986 114.554 0.200 0.000 2.882 157 T HA 0.236 4.575 4.350 -0.019 0.000 0.287 157 T C -1.846 172.816 174.700 -0.062 0.000 1.014 157 T CA -1.772 60.390 62.100 0.104 0.000 1.049 157 T CB 0.562 69.450 68.868 0.033 0.000 1.001 157 T HN 0.140 nan 8.240 nan 0.000 0.525 158 P HA -0.111 nan 4.420 nan 0.000 0.218 158 P C 1.716 178.862 177.300 -0.257 0.000 1.148 158 P CA 0.791 63.464 63.100 -0.711 0.000 0.822 158 P CB 0.073 31.252 31.700 -0.870 0.000 0.784 159 Q N -0.012 119.685 119.800 -0.172 0.000 1.985 159 Q HA -0.237 4.091 4.340 -0.019 0.000 0.207 159 Q C 2.381 178.342 176.000 -0.064 0.000 0.996 159 Q CA 1.976 57.723 55.803 -0.093 0.000 0.851 159 Q CB -0.763 27.942 28.738 -0.056 0.000 0.921 159 Q HN -0.129 nan 8.270 nan 0.000 0.418 160 R N -0.328 120.150 120.500 -0.038 0.000 2.096 160 R HA -0.010 4.319 4.340 -0.019 0.000 0.235 160 R C 2.008 178.225 176.300 -0.139 0.000 1.127 160 R CA 1.408 57.491 56.100 -0.027 0.000 0.968 160 R CB -0.565 29.762 30.300 0.046 0.000 0.861 160 R HN 0.433 nan 8.270 nan 0.000 0.440 161 L N -0.462 120.679 121.223 -0.136 0.000 2.478 161 L HA 0.112 4.440 4.340 -0.019 0.000 0.223 161 L C 2.011 178.807 176.870 -0.124 0.000 1.140 161 L CA 0.709 55.427 54.840 -0.205 0.000 0.842 161 L CB -0.262 41.808 42.059 0.019 0.000 0.953 161 L HN 0.295 nan 8.230 nan 0.000 0.452 162 A N -0.176 122.593 122.820 -0.086 0.000 1.970 162 A HA 0.112 4.421 4.320 -0.019 0.000 0.216 162 A C 1.940 179.489 177.584 -0.058 0.000 1.170 162 A CA 1.125 53.124 52.037 -0.064 0.000 0.645 162 A CB -0.209 18.748 19.000 -0.072 0.000 0.816 162 A HN 0.298 nan 8.150 nan 0.000 0.447 163 A N -0.617 122.165 122.820 -0.063 0.000 2.577 163 A HA 0.685 4.994 4.320 -0.019 0.000 0.280 163 A C 0.796 178.360 177.584 -0.032 0.000 1.331 163 A CA 0.402 52.418 52.037 -0.035 0.000 0.935 163 A CB -0.872 18.119 19.000 -0.016 0.000 1.082 163 A HN 0.746 nan 8.150 nan 0.000 0.525 164 A N -0.148 122.620 122.820 -0.087 0.000 2.293 164 A HA 0.529 4.838 4.320 -0.019 0.000 0.302 164 A C -0.377 177.209 177.584 0.004 0.000 1.119 164 A CA -0.415 51.574 52.037 -0.080 0.000 0.823 164 A CB 0.295 19.072 19.000 -0.372 0.000 1.097 164 A HN 0.349 nan 8.150 nan 0.000 0.491 165 D N 1.445 121.890 120.400 0.075 0.000 2.325 165 D HA 0.368 4.997 4.640 -0.019 0.000 0.251 165 D C -1.777 174.560 176.300 0.061 0.000 1.196 165 D CA -1.488 52.550 54.000 0.064 0.000 0.866 165 D CB 0.995 41.840 40.800 0.075 0.000 1.101 165 D HN 0.122 nan 8.370 nan 0.000 0.476 166 P HA -0.177 nan 4.420 nan 0.000 0.221 166 P C 0.792 178.117 177.300 0.043 0.000 1.141 166 P CA 0.943 64.064 63.100 0.036 0.000 0.794 166 P CB 0.299 32.014 31.700 0.026 0.000 0.764 167 Q N -0.928 118.899 119.800 0.045 0.000 2.134 167 Q HA 0.150 4.479 4.340 -0.019 0.000 0.195 167 Q C 2.165 178.196 176.000 0.051 0.000 0.958 167 Q CA 1.243 57.070 55.803 0.040 0.000 0.840 167 Q CB -1.216 27.540 28.738 0.030 0.000 0.918 167 Q HN 0.058 nan 8.270 nan 0.000 0.467 168 A N 0.043 122.905 122.820 0.071 0.000 2.084 168 A HA -0.166 4.142 4.320 -0.019 0.000 0.221 168 A C 1.892 179.538 177.584 0.104 0.000 1.161 168 A CA 1.240 53.327 52.037 0.082 0.000 0.653 168 A CB -0.571 18.501 19.000 0.120 0.000 0.802 168 A HN 0.408 nan 8.150 nan 0.000 0.457 169 L N -1.364 119.932 121.223 0.121 0.000 2.168 169 L HA -0.036 4.293 4.340 -0.019 0.000 0.203 169 L C 2.502 179.414 176.870 0.070 0.000 1.078 169 L CA 1.364 56.277 54.840 0.123 0.000 0.780 169 L CB -0.278 41.848 42.059 0.113 0.000 0.939 169 L HN 0.452 nan 8.230 nan 0.000 0.451 170 K N 0.801 121.232 120.400 0.052 0.000 2.063 170 K HA -0.237 4.072 4.320 -0.019 0.000 0.208 170 K C 2.068 178.683 176.600 0.026 0.000 1.048 170 K CA 1.536 57.843 56.287 0.034 0.000 0.928 170 K CB -0.165 32.351 32.500 0.026 0.000 0.713 170 K HN 0.248 nan 8.250 nan 0.000 0.442 171 A N 1.708 124.544 122.820 0.027 0.000 1.927 171 A HA -0.198 4.110 4.320 -0.019 0.000 0.220 171 A C 2.115 179.705 177.584 0.011 0.000 1.185 171 A CA 1.904 53.950 52.037 0.015 0.000 0.639 171 A CB -0.863 18.145 19.000 0.013 0.000 0.820 171 A HN 0.408 nan 8.150 nan 0.000 0.451 172 L N -1.772 119.462 121.223 0.019 0.000 2.353 172 L HA 0.029 4.358 4.340 -0.019 0.000 0.220 172 L C 1.423 178.299 176.870 0.010 0.000 1.133 172 L CA 0.734 55.581 54.840 0.013 0.000 0.798 172 L CB -0.604 41.471 42.059 0.026 0.000 0.922 172 L HN 0.684 nan 8.230 nan 0.000 0.445 173 G N 0.656 109.463 108.800 0.012 0.000 2.414 173 G HA2 -0.002 3.946 3.960 -0.019 0.000 0.191 173 G HA3 -0.002 3.946 3.960 -0.019 0.000 0.191 173 G C -0.342 174.563 174.900 0.008 0.000 1.082 173 G CA -0.121 44.982 45.100 0.005 0.000 0.785 173 G HN 0.202 nan 8.290 nan 0.000 0.484 174 M N -2.214 117.394 119.600 0.012 0.000 2.471 174 M HA 0.691 5.160 4.480 -0.019 0.000 0.284 174 M C -3.231 173.076 176.300 0.013 0.000 1.203 174 M CA -2.024 53.285 55.300 0.013 0.000 0.915 174 M CB 1.428 34.043 32.600 0.025 0.000 1.734 174 M HN -0.092 nan 8.290 nan 0.000 0.485 175 P HA 0.019 nan 4.420 nan 0.000 0.272 175 P C 0.406 177.715 177.300 0.015 0.000 1.243 175 P CA -0.437 62.667 63.100 0.008 0.000 0.803 175 P CB 0.485 32.187 31.700 0.004 0.000 0.974 176 L N 1.090 122.321 121.223 0.013 0.000 2.072 176 L HA -0.081 4.248 4.340 -0.019 0.000 0.205 176 L C 1.856 178.737 176.870 0.019 0.000 1.079 176 L CA 1.908 56.758 54.840 0.016 0.000 0.752 176 L CB -0.881 41.186 42.059 0.012 0.000 0.906 176 L HN 0.198 nan 8.230 nan 0.000 0.436 177 K N -0.937 119.472 120.400 0.016 0.000 2.209 177 K HA -0.191 4.117 4.320 -0.019 0.000 0.204 177 K C 2.198 178.816 176.600 0.030 0.000 1.048 177 K CA 1.007 57.305 56.287 0.019 0.000 0.940 177 K CB -0.058 32.451 32.500 0.015 0.000 0.729 177 K HN 0.121 nan 8.250 nan 0.000 0.451 178 R N 1.109 121.628 120.500 0.031 0.000 2.073 178 R HA -0.033 4.295 4.340 -0.019 0.000 0.229 178 R C 1.974 178.302 176.300 0.047 0.000 1.120 178 R CA 1.499 57.624 56.100 0.040 0.000 0.967 178 R CB -0.382 29.938 30.300 0.033 0.000 0.862 178 R HN 0.171 nan 8.270 nan 0.000 0.436 179 A N 0.340 123.184 122.820 0.041 0.000 2.014 179 A HA -0.087 4.222 4.320 -0.019 0.000 0.218 179 A C 1.795 179.405 177.584 0.044 0.000 1.163 179 A CA 1.347 53.410 52.037 0.042 0.000 0.652 179 A CB -0.322 18.702 19.000 0.040 0.000 0.808 179 A HN 0.481 nan 8.150 nan 0.000 0.449 180 E N -0.035 120.190 120.200 0.043 0.000 2.107 180 E HA -0.036 4.303 4.350 -0.019 0.000 0.191 180 E C 2.316 178.963 176.600 0.078 0.000 0.982 180 E CA 0.737 57.166 56.400 0.047 0.000 0.809 180 E CB -0.286 29.431 29.700 0.028 0.000 0.756 180 E HN 0.589 nan 8.360 nan 0.000 0.459 181 A N 1.617 124.484 122.820 0.079 0.000 1.908 181 A HA -0.191 4.117 4.320 -0.019 0.000 0.218 181 A C 2.215 179.882 177.584 0.139 0.000 1.181 181 A CA 1.185 53.292 52.037 0.116 0.000 0.627 181 A CB -0.663 18.396 19.000 0.098 0.000 0.818 181 A HN 0.126 nan 8.150 nan 0.000 0.445 182 L N -0.644 120.639 121.223 0.099 0.000 2.027 182 L HA -0.149 4.180 4.340 -0.019 0.000 0.206 182 L C 2.513 179.448 176.870 0.109 0.000 1.074 182 L CA 1.286 56.182 54.840 0.093 0.000 0.745 182 L CB -0.526 41.568 42.059 0.059 0.000 0.898 182 L HN 0.379 nan 8.230 nan 0.000 0.433 183 I N -0.729 119.887 120.570 0.076 0.000 2.264 183 I HA -0.350 3.809 4.170 -0.019 0.000 0.248 183 I C 2.588 178.744 176.117 0.065 0.000 1.111 183 I CA 1.442 62.773 61.300 0.052 0.000 1.382 183 I CB -0.522 37.496 38.000 0.030 0.000 1.060 183 I HN 0.357 nan 8.210 nan 0.000 0.418 184 H N 1.110 120.185 119.070 0.009 0.000 2.326 184 H HA -0.170 4.374 4.556 -0.019 0.000 0.301 184 H C 1.979 177.304 175.328 -0.004 0.000 1.081 184 H CA 1.589 57.616 56.048 -0.034 0.000 1.334 184 H CB -0.152 29.567 29.762 -0.072 0.000 1.385 184 H HN 0.140 nan 8.280 nan 0.000 0.504 185 L N 0.401 121.650 121.223 0.043 0.000 2.042 185 L HA -0.121 4.208 4.340 -0.019 0.000 0.210 185 L C 2.482 179.447 176.870 0.159 0.000 1.076 185 L CA 1.956 56.869 54.840 0.122 0.000 0.749 185 L CB -1.126 41.061 42.059 0.213 0.000 0.893 185 L HN 0.423 nan 8.230 nan 0.000 0.432 186 A N -0.626 122.319 122.820 0.207 0.000 1.877 186 A HA -0.272 4.037 4.320 -0.019 0.000 0.216 186 A C 2.108 179.639 177.584 -0.090 0.000 1.186 186 A CA 2.191 54.301 52.037 0.121 0.000 0.620 186 A CB -0.984 18.083 19.000 0.110 0.000 0.822 186 A HN 0.627 nan 8.150 nan 0.000 0.443 187 N N 0.071 118.697 118.700 -0.123 0.000 2.084 187 N HA -0.069 4.660 4.740 -0.019 0.000 0.190 187 N C 1.901 177.302 175.510 -0.181 0.000 1.030 187 N CA 1.545 54.498 53.050 -0.160 0.000 0.849 187 N CB -0.321 38.062 38.487 -0.173 0.000 1.012 187 N HN 0.480 nan 8.380 nan 0.000 0.423 188 A N 0.762 123.424 122.820 -0.262 0.000 1.908 188 A HA -0.089 4.220 4.320 -0.019 0.000 0.218 188 A C 2.250 179.813 177.584 -0.036 0.000 1.181 188 A CA 1.895 53.830 52.037 -0.170 0.000 0.627 188 A CB -1.059 17.844 19.000 -0.162 0.000 0.818 188 A HN 0.359 nan 8.150 nan 0.000 0.445 189 A N -0.668 122.137 122.820 -0.026 0.000 2.015 189 A HA 0.044 4.353 4.320 -0.019 0.000 0.219 189 A C 2.130 179.652 177.584 -0.104 0.000 1.163 189 A CA 1.284 53.295 52.037 -0.044 0.000 0.646 189 A CB -0.468 18.429 19.000 -0.172 0.000 0.806 189 A HN 0.483 nan 8.150 nan 0.000 0.448 190 L N -0.689 120.457 121.223 -0.130 0.000 2.056 190 L HA -0.165 4.163 4.340 -0.019 0.000 0.207 190 L C 2.014 178.847 176.870 -0.063 0.000 1.078 190 L CA 1.754 56.528 54.840 -0.109 0.000 0.749 190 L CB -0.373 41.621 42.059 -0.109 0.000 0.901 190 L HN 0.569 nan 8.230 nan 0.000 0.433 191 E N -0.814 119.357 120.200 -0.049 0.000 2.474 191 E HA 0.203 4.542 4.350 -0.019 0.000 0.195 191 E C 0.990 177.589 176.600 -0.002 0.000 1.039 191 E CA 0.510 56.895 56.400 -0.026 0.000 0.881 191 E CB 0.511 30.194 29.700 -0.028 0.000 0.970 191 E HN 0.354 nan 8.360 nan 0.000 0.486 192 G N 1.040 109.847 108.800 0.011 0.000 2.142 192 G HA2 -0.270 3.679 3.960 -0.019 0.000 0.225 192 G HA3 -0.270 3.679 3.960 -0.019 0.000 0.225 192 G C 0.789 175.731 174.900 0.070 0.000 1.015 192 G CA 0.483 45.608 45.100 0.041 0.000 0.716 192 G HN 0.287 nan 8.290 nan 0.000 0.508 193 T N -0.553 114.050 114.554 0.082 0.000 3.065 193 T HA 0.266 4.605 4.350 -0.019 0.000 0.252 193 T C 0.810 175.653 174.700 0.240 0.000 1.099 193 T CA 0.780 62.962 62.100 0.137 0.000 1.063 193 T CB 0.232 69.160 68.868 0.100 0.000 0.948 193 T HN 0.432 nan 8.240 nan 0.000 0.506 194 L N 3.348 124.706 121.223 0.226 0.000 2.265 194 L HA 0.453 4.781 4.340 -0.019 0.000 0.289 194 L C -2.718 174.327 176.870 0.292 0.000 1.033 194 L CA -2.544 52.460 54.840 0.272 0.000 0.814 194 L CB 0.778 42.988 42.059 0.252 0.000 1.203 194 L HN -0.216 nan 8.230 nan 0.000 0.423 195 P HA 0.112 nan 4.420 nan 0.000 0.266 195 P C 0.264 177.859 177.300 0.491 0.000 1.215 195 P CA -0.019 63.277 63.100 0.327 0.000 0.763 195 P CB 0.505 32.331 31.700 0.210 0.000 0.806 196 M N 0.614 120.384 119.600 0.283 0.000 2.514 196 M HA 0.072 4.541 4.480 -0.019 0.000 0.258 196 M C 0.884 177.321 176.300 0.228 0.000 1.119 196 M CA 0.927 56.397 55.300 0.284 0.000 1.111 196 M CB -0.615 32.092 32.600 0.178 0.000 1.390 196 M HN 0.268 nan 8.290 nan 0.000 0.475 197 T N -0.012 114.592 114.554 0.083 0.000 2.903 197 T HA 0.517 4.856 4.350 -0.019 0.000 0.299 197 T C -0.700 173.790 174.700 -0.350 0.000 1.093 197 T CA -0.703 61.381 62.100 -0.027 0.000 1.002 197 T CB 1.755 70.604 68.868 -0.032 0.000 1.127 197 T HN 0.152 nan 8.240 nan 0.000 0.488 198 I N 5.887 126.236 120.570 -0.369 0.000 2.821 198 I HA 0.206 4.365 4.170 -0.019 0.000 0.294 198 I C -1.665 174.140 176.117 -0.520 0.000 1.210 198 I CA -1.173 59.757 61.300 -0.617 0.000 1.430 198 I CB 0.791 38.656 38.000 -0.225 0.000 1.356 198 I HN 0.506 nan 8.210 nan 0.000 0.563 199 P HA 0.188 nan 4.420 nan 0.000 0.279 199 P C 0.435 177.574 177.300 -0.268 0.000 1.252 199 P CA -0.450 62.395 63.100 -0.424 0.000 0.811 199 P CB 1.101 32.509 31.700 -0.485 0.000 1.035 200 G N 0.462 109.159 108.800 -0.173 0.000 2.432 200 G HA2 -0.155 3.794 3.960 -0.019 0.000 0.219 200 G HA3 -0.155 3.794 3.960 -0.019 0.000 0.219 200 G C 0.398 175.239 174.900 -0.099 0.000 1.135 200 G CA 0.589 45.620 45.100 -0.115 0.000 0.767 200 G HN 0.573 nan 8.290 nan 0.000 0.550 201 D N 0.208 120.546 120.400 -0.104 0.000 2.458 201 D HA 0.337 4.966 4.640 -0.019 0.000 0.258 201 D C 1.446 177.706 176.300 -0.066 0.000 1.134 201 D CA -0.501 53.458 54.000 -0.067 0.000 0.915 201 D CB 1.343 42.117 40.800 -0.044 0.000 1.028 201 D HN -0.063 nan 8.370 nan 0.000 0.508 202 V N 3.154 123.039 119.914 -0.048 0.000 2.407 202 V HA -0.208 3.900 4.120 -0.019 0.000 0.248 202 V C 2.189 178.337 176.094 0.091 0.000 1.055 202 V CA 1.410 63.725 62.300 0.024 0.000 1.049 202 V CB -0.258 31.608 31.823 0.070 0.000 0.662 202 V HN 0.399 nan 8.190 nan 0.000 0.455 203 E N 0.013 120.242 120.200 0.048 0.000 2.038 203 E HA -0.260 4.079 4.350 -0.019 0.000 0.195 203 E C 2.214 178.849 176.600 0.058 0.000 1.000 203 E CA 1.710 58.141 56.400 0.051 0.000 0.803 203 E CB -0.410 29.305 29.700 0.025 0.000 0.750 203 E HN 0.570 nan 8.360 nan 0.000 0.448 204 Q N -0.034 119.788 119.800 0.037 0.000 2.050 204 Q HA -0.012 4.317 4.340 -0.019 0.000 0.202 204 Q C 1.968 178.006 176.000 0.063 0.000 0.980 204 Q CA 2.000 57.826 55.803 0.038 0.000 0.840 204 Q CB -0.632 28.116 28.738 0.017 0.000 0.898 204 Q HN 0.255 nan 8.270 nan 0.000 0.424 205 A N 0.006 122.867 122.820 0.068 0.000 1.978 205 A HA -0.186 4.122 4.320 -0.019 0.000 0.220 205 A C 2.104 179.826 177.584 0.229 0.000 1.170 205 A CA 1.772 53.887 52.037 0.129 0.000 0.636 205 A CB -0.572 18.448 19.000 0.034 0.000 0.810 205 A HN 0.509 nan 8.150 nan 0.000 0.448 206 M N -1.219 118.518 119.600 0.227 0.000 2.229 206 M HA -0.111 4.357 4.480 -0.019 0.000 0.264 206 M C 2.246 178.585 176.300 0.064 0.000 1.063 206 M CA 1.556 56.947 55.300 0.151 0.000 1.114 206 M CB -0.297 32.381 32.600 0.130 0.000 1.387 206 M HN 0.422 nan 8.290 nan 0.000 0.420 207 K N 0.097 120.538 120.400 0.069 0.000 2.002 207 K HA -0.139 4.169 4.320 -0.019 0.000 0.209 207 K C 1.851 178.483 176.600 0.054 0.000 1.048 207 K CA 1.856 58.175 56.287 0.055 0.000 0.930 207 K CB -0.068 32.464 32.500 0.054 0.000 0.714 207 K HN 0.216 nan 8.250 nan 0.000 0.438 208 T N 2.092 116.686 114.554 0.066 0.000 2.720 208 T HA -0.154 4.184 4.350 -0.019 0.000 0.268 208 T C 1.777 176.493 174.700 0.027 0.000 1.037 208 T CA 1.254 63.410 62.100 0.093 0.000 1.144 208 T CB -0.168 68.771 68.868 0.118 0.000 0.864 208 T HN 0.170 nan 8.240 nan 0.000 0.444 209 L N 0.825 121.953 121.223 -0.158 0.000 2.079 209 L HA -0.176 4.152 4.340 -0.019 0.000 0.210 209 L C 2.764 179.452 176.870 -0.303 0.000 1.081 209 L CA 1.438 55.935 54.840 -0.571 0.000 0.752 209 L CB -0.577 41.212 42.059 -0.450 0.000 0.896 209 L HN 0.391 nan 8.230 nan 0.000 0.433 210 Q N -0.919 118.839 119.800 -0.070 0.000 2.437 210 Q HA -0.150 4.179 4.340 -0.019 0.000 0.210 210 Q C 1.877 177.940 176.000 0.105 0.000 0.972 210 Q CA 1.624 57.441 55.803 0.023 0.000 0.903 210 Q CB -0.143 28.618 28.738 0.038 0.000 0.967 210 Q HN 0.618 nan 8.270 nan 0.000 0.486 211 T N -2.408 112.254 114.554 0.180 0.000 3.129 211 T HA 0.054 4.393 4.350 -0.019 0.000 0.251 211 T C 0.291 175.173 174.700 0.303 0.000 1.117 211 T CA -0.247 61.981 62.100 0.213 0.000 1.034 211 T CB -0.054 68.939 68.868 0.208 0.000 0.968 211 T HN -0.116 nan 8.240 nan 0.000 0.526 212 F N 3.617 123.576 119.950 0.015 0.000 2.418 212 F HA 0.421 4.938 4.527 -0.018 0.000 0.341 212 F C -1.911 173.854 175.800 -0.059 0.000 1.120 212 F CA -3.180 54.818 58.000 -0.002 0.000 1.232 212 F CB 0.396 39.451 39.000 0.092 0.000 1.175 212 F HN 0.002 nan 8.300 nan 0.000 0.569 213 P HA 0.214 nan 4.420 nan 0.000 0.276 213 P C 0.446 177.787 177.300 0.069 0.000 1.235 213 P CA 0.303 63.386 63.100 -0.028 0.000 0.772 213 P CB 1.175 32.782 31.700 -0.154 0.000 0.871 214 G N 3.054 111.897 108.800 0.070 0.000 2.176 214 G HA2 -0.215 3.734 3.960 -0.019 0.000 0.253 214 G HA3 -0.215 3.734 3.960 -0.019 0.000 0.253 214 G C 0.006 174.972 174.900 0.109 0.000 0.979 214 G CA -0.245 44.906 45.100 0.085 0.000 0.641 214 G HN 0.535 nan 8.290 nan 0.000 0.530 215 I N 1.789 122.431 120.570 0.120 0.000 2.390 215 I HA 0.555 4.714 4.170 -0.019 0.000 0.283 215 I C 1.058 177.228 176.117 0.089 0.000 1.016 215 I CA -0.280 61.079 61.300 0.098 0.000 1.151 215 I CB 1.230 39.262 38.000 0.053 0.000 1.293 215 I HN 0.158 nan 8.210 nan 0.000 0.458 216 G N 4.200 113.071 108.800 0.117 0.000 2.583 216 G HA2 0.274 4.223 3.960 -0.019 0.000 0.280 216 G HA3 0.274 4.223 3.960 -0.019 0.000 0.280 216 G C 0.691 175.662 174.900 0.117 0.000 1.376 216 G CA -0.465 44.705 45.100 0.117 0.000 1.043 216 G HN 0.629 nan 8.290 nan 0.000 0.538 217 R N -1.609 118.968 120.500 0.128 0.000 2.096 217 R HA -0.095 4.233 4.340 -0.019 0.000 0.235 217 R C 2.090 178.474 176.300 0.140 0.000 1.127 217 R CA 1.632 57.800 56.100 0.114 0.000 0.968 217 R CB -0.307 30.060 30.300 0.113 0.000 0.861 217 R HN 0.641 nan 8.270 nan 0.000 0.440 218 W N 1.004 122.335 121.300 0.052 0.000 2.381 218 W HA -0.134 4.516 4.660 -0.016 0.000 0.321 218 W C 1.972 178.547 176.519 0.093 0.000 1.196 218 W CA 2.230 59.616 57.345 0.067 0.000 1.304 218 W CB -0.770 28.724 29.460 0.057 0.000 1.166 218 W HN -0.059 nan 8.180 nan 0.000 0.473 219 T N 1.032 115.710 114.554 0.207 0.000 2.653 219 T HA -0.305 4.034 4.350 -0.019 0.000 0.268 219 T C 1.884 176.513 174.700 -0.118 0.000 1.035 219 T CA 2.463 64.556 62.100 -0.011 0.000 1.154 219 T CB -1.126 67.855 68.868 0.189 0.000 0.862 219 T HN 0.307 nan 8.240 nan 0.000 0.441 220 A N 1.642 124.419 122.820 -0.071 0.000 1.940 220 A HA -0.172 4.137 4.320 -0.019 0.000 0.219 220 A C 2.177 179.692 177.584 -0.115 0.000 1.176 220 A CA 1.917 53.894 52.037 -0.100 0.000 0.631 220 A CB -0.807 18.153 19.000 -0.067 0.000 0.814 220 A HN 0.649 nan 8.150 nan 0.000 0.446 221 N N -2.097 116.519 118.700 -0.140 0.000 2.109 221 N HA -0.153 4.575 4.740 -0.019 0.000 0.188 221 N C 1.794 177.164 175.510 -0.233 0.000 1.034 221 N CA 1.363 54.320 53.050 -0.155 0.000 0.846 221 N CB -0.304 38.102 38.487 -0.134 0.000 1.010 221 N HN 0.550 nan 8.380 nan 0.000 0.425 222 Y N 1.094 121.083 120.300 -0.518 0.000 2.207 222 Y HA -0.238 4.302 4.550 -0.018 0.000 0.287 222 Y C 2.039 177.721 175.900 -0.363 0.000 1.156 222 Y CA 1.273 59.065 58.100 -0.512 0.000 1.182 222 Y CB -0.484 37.454 38.460 -0.871 0.000 0.979 222 Y HN 0.061 nan 8.280 nan 0.000 0.521 223 F N 0.140 119.810 119.950 -0.467 0.000 2.186 223 F HA -0.075 4.441 4.527 -0.019 0.000 0.299 223 F C 2.266 177.621 175.800 -0.741 0.000 1.090 223 F CA 1.375 59.025 58.000 -0.583 0.000 1.307 223 F CB -0.763 37.909 39.000 -0.546 0.000 1.019 223 F HN 0.037 nan 8.300 nan 0.000 0.489 224 A N 0.381 122.781 122.820 -0.700 0.000 1.898 224 A HA -0.134 4.175 4.320 -0.019 0.000 0.216 224 A C 2.178 179.511 177.584 -0.419 0.000 1.181 224 A CA 1.617 53.281 52.037 -0.620 0.000 0.620 224 A CB -1.238 17.684 19.000 -0.129 0.000 0.819 224 A HN 0.514 nan 8.150 nan 0.000 0.442 225 L N -0.816 120.166 121.223 -0.402 0.000 2.017 225 L HA -0.159 4.170 4.340 -0.019 0.000 0.208 225 L C 2.592 179.198 176.870 -0.440 0.000 1.073 225 L CA 1.762 56.386 54.840 -0.361 0.000 0.745 225 L CB -0.187 41.669 42.059 -0.337 0.000 0.894 225 L HN 0.250 nan 8.230 nan 0.000 0.432 226 R N -1.004 119.127 120.500 -0.614 0.000 2.087 226 R HA 0.132 4.461 4.340 -0.019 0.000 0.216 226 R C 2.138 178.096 176.300 -0.570 0.000 1.114 226 R CA 1.001 56.754 56.100 -0.578 0.000 1.002 226 R CB -0.942 28.943 30.300 -0.691 0.000 0.903 226 R HN 0.503 nan 8.270 nan 0.000 0.445 227 G N -0.081 108.200 108.800 -0.865 0.000 2.403 227 G HA2 -0.181 3.768 3.960 -0.019 0.000 0.216 227 G HA3 -0.181 3.768 3.960 -0.019 0.000 0.216 227 G C 0.724 175.275 174.900 -0.581 0.000 1.154 227 G CA 0.199 44.727 45.100 -0.953 0.000 0.784 227 G HN 0.273 nan 8.290 nan 0.000 0.538 228 W N -0.447 120.518 121.300 -0.559 0.000 3.103 228 W HA 0.346 4.998 4.660 -0.013 0.000 0.325 228 W C 0.860 177.231 176.519 -0.246 0.000 1.170 228 W CA -0.424 56.725 57.345 -0.326 0.000 1.712 228 W CB -0.153 29.153 29.460 -0.256 0.000 1.068 228 W HN 0.269 nan 8.180 nan 0.000 0.592 229 Q N -0.797 118.940 119.800 -0.104 0.000 2.475 229 Q HA -0.167 4.162 4.340 -0.019 0.000 0.280 229 Q C 0.318 176.275 176.000 -0.072 0.000 1.234 229 Q CA 0.944 56.669 55.803 -0.131 0.000 0.873 229 Q CB -2.126 26.551 28.738 -0.103 0.000 1.256 229 Q HN 0.144 nan 8.270 nan 0.000 0.475 230 A N 0.487 123.289 122.820 -0.029 0.000 2.520 230 A HA 0.238 4.546 4.320 -0.019 0.000 0.245 230 A C 0.974 178.526 177.584 -0.054 0.000 1.072 230 A CA 0.059 52.101 52.037 0.009 0.000 0.761 230 A CB 0.441 19.484 19.000 0.072 0.000 1.004 230 A HN 0.162 nan 8.150 nan 0.000 0.499 231 K N 1.170 121.573 120.400 0.006 0.000 2.393 231 K HA 0.047 4.355 4.320 -0.019 0.000 0.193 231 K C -0.162 176.491 176.600 0.088 0.000 1.026 231 K CA 0.621 56.926 56.287 0.030 0.000 1.064 231 K CB 0.252 32.941 32.500 0.315 0.000 0.833 231 K HN 0.738 nan 8.250 nan 0.000 0.521 232 D N 1.074 121.501 120.400 0.044 0.000 2.980 232 D HA 0.054 4.682 4.640 -0.019 0.000 0.333 232 D C -0.942 175.394 176.300 0.060 0.000 1.356 232 D CA -0.334 53.697 54.000 0.052 0.000 0.847 232 D CB 0.321 41.105 40.800 -0.027 0.000 1.122 232 D HN -0.121 nan 8.370 nan 0.000 0.475 233 V N -1.810 118.134 119.914 0.051 0.000 2.715 233 V HA 0.739 4.847 4.120 -0.019 0.000 0.310 233 V C -0.711 175.446 176.094 0.106 0.000 1.054 233 V CA -0.890 61.445 62.300 0.059 0.000 0.928 233 V CB 1.649 33.468 31.823 -0.007 0.000 1.007 233 V HN -0.015 nan 8.190 nan 0.000 0.437 234 F N 3.266 123.190 119.950 -0.042 0.000 2.598 234 F HA 0.829 5.344 4.527 -0.020 0.000 0.327 234 F C -0.563 175.199 175.800 -0.064 0.000 1.057 234 F CA -1.206 56.763 58.000 -0.053 0.000 0.957 234 F CB 2.324 41.334 39.000 0.017 0.000 1.278 234 F HN 0.454 nan 8.300 nan 0.000 0.484 235 L N 5.963 126.943 121.223 -0.404 0.000 2.581 235 L HA 0.374 4.702 4.340 -0.019 0.000 0.241 235 L C -1.760 175.115 176.870 0.009 0.000 1.265 235 L CA -1.409 53.338 54.840 -0.154 0.000 0.954 235 L CB 0.717 42.654 42.059 -0.203 0.000 1.269 235 L HN 0.335 nan 8.230 nan 0.000 0.475 236 P HA -0.138 nan 4.420 nan 0.000 0.222 236 P C 0.235 177.628 177.300 0.156 0.000 1.147 236 P CA 1.196 64.397 63.100 0.170 0.000 0.790 236 P CB 0.460 32.246 31.700 0.144 0.000 0.780 237 D N -0.186 120.339 120.400 0.208 0.000 2.340 237 D HA -0.006 4.623 4.640 -0.019 0.000 0.220 237 D C 0.350 176.811 176.300 0.269 0.000 1.039 237 D CA 0.258 54.394 54.000 0.227 0.000 0.866 237 D CB -0.266 40.688 40.800 0.257 0.000 0.913 237 D HN 0.301 nan 8.370 nan 0.000 0.523 238 D N -0.196 120.411 120.400 0.346 0.000 2.424 238 D HA -0.114 4.515 4.640 -0.019 0.000 0.244 238 D C 1.263 177.698 176.300 0.225 0.000 1.134 238 D CA -0.304 53.923 54.000 0.378 0.000 0.881 238 D CB 0.827 41.950 40.800 0.538 0.000 1.191 238 D HN -0.108 nan 8.370 nan 0.000 0.445 239 Y N 4.194 124.514 120.300 0.034 0.000 2.053 239 Y HA -0.222 4.317 4.550 -0.019 0.000 0.277 239 Y C 1.617 177.578 175.900 0.101 0.000 1.159 239 Y CA 1.687 59.797 58.100 0.016 0.000 1.125 239 Y CB -0.577 37.838 38.460 -0.075 0.000 0.969 239 Y HN 0.555 nan 8.280 nan 0.000 0.492 240 L N 0.200 121.405 121.223 -0.030 0.000 2.083 240 L HA -0.194 4.135 4.340 -0.019 0.000 0.209 240 L C 2.164 179.101 176.870 0.111 0.000 1.083 240 L CA 1.520 56.334 54.840 -0.043 0.000 0.752 240 L CB -1.041 41.087 42.059 0.115 0.000 0.899 240 L HN 0.364 nan 8.230 nan 0.000 0.433 241 I N -0.320 120.405 120.570 0.257 0.000 2.361 241 I HA -0.275 3.883 4.170 -0.019 0.000 0.251 241 I C 2.363 178.661 176.117 0.302 0.000 1.133 241 I CA 1.236 62.706 61.300 0.283 0.000 1.413 241 I CB -1.009 37.108 38.000 0.195 0.000 1.073 241 I HN 0.371 nan 8.210 nan 0.000 0.424 242 K N 0.285 120.767 120.400 0.137 0.000 2.148 242 K HA -0.158 4.151 4.320 -0.019 0.000 0.204 242 K C 2.009 178.658 176.600 0.081 0.000 1.050 242 K CA 0.959 57.313 56.287 0.111 0.000 0.942 242 K CB -0.048 32.464 32.500 0.019 0.000 0.724 242 K HN 0.484 nan 8.250 nan 0.000 0.446 243 Q N 0.059 119.837 119.800 -0.038 0.000 2.187 243 Q HA -0.013 4.315 4.340 -0.019 0.000 0.199 243 Q C 1.879 177.920 176.000 0.068 0.000 0.957 243 Q CA 0.626 56.405 55.803 -0.040 0.000 0.857 243 Q CB 0.111 28.757 28.738 -0.154 0.000 0.929 243 Q HN 0.156 nan 8.270 nan 0.000 0.453 244 R N -0.076 120.512 120.500 0.147 0.000 2.235 244 R HA 0.009 4.338 4.340 -0.019 0.000 0.213 244 R C 0.158 176.503 176.300 0.076 0.000 1.059 244 R CA 0.658 56.861 56.100 0.172 0.000 0.997 244 R CB 0.105 30.535 30.300 0.217 0.000 0.884 244 R HN 0.171 nan 8.270 nan 0.000 0.462 245 F N 1.116 121.175 119.950 0.181 0.000 2.471 245 F HA 0.340 4.855 4.527 -0.020 0.000 0.318 245 F C -2.091 173.740 175.800 0.052 0.000 1.308 245 F CA -2.615 55.461 58.000 0.128 0.000 1.162 245 F CB 1.065 40.147 39.000 0.137 0.000 1.383 245 F HN -0.276 nan 8.300 nan 0.000 0.552 246 P HA 0.050 nan 4.420 nan 0.000 0.259 246 P C 0.933 178.286 177.300 0.089 0.000 1.163 246 P CA 1.655 64.805 63.100 0.082 0.000 0.760 246 P CB 0.632 32.349 31.700 0.028 0.000 0.762 247 G N 3.395 112.240 108.800 0.075 0.000 5.356 247 G HA2 -0.350 3.599 3.960 -0.019 0.000 0.309 247 G HA3 -0.350 3.599 3.960 -0.019 0.000 0.309 247 G C 0.258 175.202 174.900 0.073 0.000 1.451 247 G CA 0.136 45.274 45.100 0.063 0.000 0.978 247 G HN 0.565 nan 8.290 nan 0.000 0.771 248 M N 2.381 122.032 119.600 0.084 0.000 2.035 248 M HA 0.034 4.503 4.480 -0.019 0.000 0.374 248 M C 1.238 177.565 176.300 0.044 0.000 0.905 248 M CA 1.531 56.872 55.300 0.067 0.000 0.725 248 M CB -0.285 32.368 32.600 0.088 0.000 1.609 248 M HN 0.969 nan 8.290 nan 0.000 0.491 249 T N -0.056 114.511 114.554 0.021 0.000 2.943 249 T HA 0.414 4.752 4.350 -0.019 0.000 0.284 249 T C -2.073 172.625 174.700 -0.003 0.000 1.015 249 T CA -2.001 60.110 62.100 0.018 0.000 1.042 249 T CB 1.514 70.394 68.868 0.020 0.000 1.055 249 T HN 0.375 nan 8.240 nan 0.000 0.500 250 P HA -0.258 nan 4.420 nan 0.000 0.222 250 P C 1.600 178.896 177.300 -0.007 0.000 1.157 250 P CA 2.170 65.278 63.100 0.013 0.000 0.905 250 P CB -0.242 31.483 31.700 0.041 0.000 0.792 251 A N -1.185 121.634 122.820 -0.003 0.000 2.015 251 A HA -0.214 4.095 4.320 -0.019 0.000 0.219 251 A C 2.180 179.746 177.584 -0.029 0.000 1.163 251 A CA 1.371 53.401 52.037 -0.011 0.000 0.646 251 A CB -0.935 18.064 19.000 -0.001 0.000 0.806 251 A HN 0.254 nan 8.150 nan 0.000 0.448 252 Q N -0.626 119.155 119.800 -0.032 0.000 2.096 252 Q HA 0.033 4.362 4.340 -0.019 0.000 0.197 252 Q C 1.963 177.913 176.000 -0.083 0.000 0.964 252 Q CA 1.061 56.846 55.803 -0.030 0.000 0.838 252 Q CB -0.187 28.549 28.738 -0.004 0.000 0.906 252 Q HN 0.711 nan 8.270 nan 0.000 0.444 253 I N 0.528 120.983 120.570 -0.192 0.000 2.142 253 I HA -0.299 3.859 4.170 -0.019 0.000 0.240 253 I C 2.641 178.569 176.117 -0.315 0.000 1.078 253 I CA 1.151 62.167 61.300 -0.473 0.000 1.343 253 I CB -0.276 37.400 38.000 -0.541 0.000 1.046 253 I HN 0.143 nan 8.210 nan 0.000 0.405 254 R N 0.827 121.225 120.500 -0.169 0.000 2.103 254 R HA -0.260 4.069 4.340 -0.019 0.000 0.242 254 R C 2.440 178.651 176.300 -0.149 0.000 1.142 254 R CA 1.875 57.900 56.100 -0.126 0.000 0.960 254 R CB -0.185 30.093 30.300 -0.036 0.000 0.858 254 R HN 0.098 nan 8.270 nan 0.000 0.439 255 R N -1.008 119.429 120.500 -0.104 0.000 2.092 255 R HA -0.166 4.163 4.340 -0.019 0.000 0.231 255 R C 1.977 178.201 176.300 -0.127 0.000 1.119 255 R CA 1.661 57.704 56.100 -0.095 0.000 0.970 255 R CB -0.535 29.734 30.300 -0.052 0.000 0.864 255 R HN 0.361 nan 8.270 nan 0.000 0.440 256 Y N -0.198 119.961 120.300 -0.235 0.000 2.263 256 Y HA 0.063 4.602 4.550 -0.018 0.000 0.292 256 Y C 1.872 177.479 175.900 -0.489 0.000 1.130 256 Y CA 1.106 59.054 58.100 -0.254 0.000 1.179 256 Y CB -0.311 38.105 38.460 -0.074 0.000 0.998 256 Y HN 0.129 nan 8.280 nan 0.000 0.532 257 A N 0.086 122.714 122.820 -0.321 0.000 2.067 257 A HA -0.156 4.153 4.320 -0.019 0.000 0.219 257 A C 2.068 179.389 177.584 -0.437 0.000 1.158 257 A CA 1.407 53.112 52.037 -0.553 0.000 0.661 257 A CB -0.629 17.767 19.000 -1.006 0.000 0.801 257 A HN 0.570 nan 8.150 nan 0.000 0.452 258 E N 0.050 120.038 120.200 -0.353 0.000 2.219 258 E HA -0.262 4.077 4.350 -0.019 0.000 0.198 258 E C 2.118 178.541 176.600 -0.295 0.000 0.998 258 E CA 1.442 57.689 56.400 -0.255 0.000 0.818 258 E CB -0.195 29.378 29.700 -0.211 0.000 0.741 258 E HN 0.853 nan 8.360 nan 0.000 0.477 259 R N -0.119 120.066 120.500 -0.525 0.000 2.285 259 R HA -0.109 4.220 4.340 -0.019 0.000 0.213 259 R C 1.151 177.244 176.300 -0.345 0.000 1.068 259 R CA 0.901 56.688 56.100 -0.522 0.000 1.004 259 R CB -0.196 29.640 30.300 -0.773 0.000 0.873 259 R HN 0.195 nan 8.270 nan 0.000 0.467 260 W N 1.817 123.095 121.300 -0.038 0.000 3.220 260 W HA 0.345 4.991 4.660 -0.023 0.000 0.328 260 W C 0.210 176.750 176.519 0.035 0.000 1.205 260 W CA -1.166 56.201 57.345 0.038 0.000 1.773 260 W CB -0.078 29.433 29.460 0.085 0.000 1.086 260 W HN -0.020 nan 8.180 nan 0.000 0.622 261 K N 2.734 123.197 120.400 0.106 0.000 2.414 261 K HA -0.034 4.275 4.320 -0.019 0.000 0.272 261 K C -1.340 175.188 176.600 -0.118 0.000 0.993 261 K CA -0.422 55.854 56.287 -0.017 0.000 0.964 261 K CB 1.111 33.566 32.500 -0.076 0.000 0.925 261 K HN -0.215 nan 8.250 nan 0.000 0.487 262 P HA 0.096 nan 4.420 nan 0.000 0.248 262 P C -1.049 175.924 177.300 -0.545 0.000 1.708 262 P CA -0.094 62.690 63.100 -0.527 0.000 1.062 262 P CB -0.260 31.015 31.700 -0.708 0.000 1.562 263 W N -0.105 121.288 121.300 0.155 0.000 1.903 263 W HA 0.435 5.092 4.660 -0.006 0.000 0.349 263 W C 1.522 178.167 176.519 0.210 0.000 0.814 263 W CA -0.705 56.767 57.345 0.212 0.000 2.728 263 W CB 0.351 29.949 29.460 0.231 0.000 1.621 263 W HN -0.131 nan 8.180 nan 0.000 0.644 264 R N -0.042 120.666 120.500 0.347 0.000 2.120 264 R HA -0.117 4.212 4.340 -0.019 0.000 0.234 264 R C 2.044 178.505 176.300 0.269 0.000 1.123 264 R CA 1.633 57.955 56.100 0.369 0.000 0.975 264 R CB -0.123 30.384 30.300 0.345 0.000 0.866 264 R HN 0.088 nan 8.270 nan 0.000 0.446 265 S N -0.085 115.674 115.700 0.099 0.000 2.368 265 S HA -0.151 4.308 4.470 -0.019 0.000 0.225 265 S C 1.508 175.979 174.600 -0.215 0.000 1.030 265 S CA 1.235 59.352 58.200 -0.137 0.000 0.999 265 S CB -0.274 62.762 63.200 -0.274 0.000 0.844 265 S HN 0.315 nan 8.310 nan 0.000 0.459 266 Y N 1.720 122.011 120.300 -0.016 0.000 2.200 266 Y HA -0.042 4.494 4.550 -0.023 0.000 0.290 266 Y C 2.676 178.520 175.900 -0.093 0.000 1.137 266 Y CA 0.487 58.520 58.100 -0.111 0.000 1.163 266 Y CB -1.001 37.413 38.460 -0.077 0.000 0.988 266 Y HN 0.252 nan 8.280 nan 0.000 0.518 267 A N -0.039 122.827 122.820 0.077 0.000 1.908 267 A HA -0.217 4.092 4.320 -0.019 0.000 0.218 267 A C 2.243 179.685 177.584 -0.237 0.000 1.181 267 A CA 1.770 53.658 52.037 -0.247 0.000 0.627 267 A CB -1.203 17.471 19.000 -0.543 0.000 0.818 267 A HN 0.449 nan 8.150 nan 0.000 0.445 268 L N -0.135 121.004 121.223 -0.140 0.000 1.990 268 L HA -0.197 4.132 4.340 -0.019 0.000 0.213 268 L C 2.370 178.993 176.870 -0.411 0.000 1.072 268 L CA 2.023 56.579 54.840 -0.473 0.000 0.755 268 L CB -0.465 41.148 42.059 -0.744 0.000 0.889 268 L HN 0.433 nan 8.230 nan 0.000 0.432 269 L N -1.281 119.783 121.223 -0.265 0.000 2.012 269 L HA -0.285 4.044 4.340 -0.019 0.000 0.210 269 L C 2.532 179.363 176.870 -0.064 0.000 1.073 269 L CA 1.729 56.532 54.840 -0.062 0.000 0.748 269 L CB -0.914 40.999 42.059 -0.244 0.000 0.891 269 L HN 0.410 nan 8.230 nan 0.000 0.431 270 H N -0.537 118.423 119.070 -0.184 0.000 2.387 270 H HA -0.143 4.401 4.556 -0.020 0.000 0.299 270 H C 2.291 177.509 175.328 -0.182 0.000 1.099 270 H CA 1.616 57.536 56.048 -0.214 0.000 1.315 270 H CB 0.006 29.581 29.762 -0.311 0.000 1.380 270 H HN 0.269 nan 8.280 nan 0.000 0.513 271 I N -0.961 119.490 120.570 -0.199 0.000 2.286 271 I HA -0.258 3.901 4.170 -0.019 0.000 0.245 271 I C 1.813 177.955 176.117 0.042 0.000 1.104 271 I CA 0.469 61.560 61.300 -0.347 0.000 1.397 271 I CB -0.182 37.464 38.000 -0.590 0.000 1.072 271 I HN 0.391 nan 8.210 nan 0.000 0.417 272 W N 0.891 122.182 121.300 -0.016 0.000 2.338 272 W HA -0.199 4.451 4.660 -0.016 0.000 0.304 272 W C 1.772 178.283 176.519 -0.013 0.000 1.212 272 W CA 1.117 58.487 57.345 0.042 0.000 1.264 272 W CB -0.790 28.793 29.460 0.206 0.000 1.142 272 W HN 0.173 nan 8.180 nan 0.000 0.512 273 Y N -0.771 119.696 120.300 0.278 0.000 2.683 273 Y HA 0.202 4.741 4.550 -0.019 0.000 0.297 273 Y C 0.269 176.252 175.900 0.138 0.000 1.147 273 Y CA 0.308 58.536 58.100 0.213 0.000 1.274 273 Y CB -0.275 38.353 38.460 0.280 0.000 1.143 273 Y HN -0.396 nan 8.280 nan 0.000 0.527 274 T N 0.581 115.261 114.554 0.210 0.000 3.064 274 T HA 0.122 4.460 4.350 -0.019 0.000 0.367 274 T C 0.806 175.618 174.700 0.187 0.000 1.202 274 T CA -0.527 61.687 62.100 0.190 0.000 1.133 274 T CB 0.884 69.870 68.868 0.196 0.000 1.074 274 T HN 0.175 nan 8.240 nan 0.000 0.519 275 E N 2.846 123.128 120.200 0.136 0.000 2.059 275 E HA -0.183 4.155 4.350 -0.019 0.000 0.237 275 E C 2.019 178.691 176.600 0.120 0.000 1.023 275 E CA 1.814 58.275 56.400 0.103 0.000 0.918 275 E CB -0.574 29.170 29.700 0.074 0.000 0.824 275 E HN 0.715 nan 8.360 nan 0.000 0.534 276 G N 0.427 109.287 108.800 0.100 0.000 3.295 276 G HA2 -0.008 3.940 3.960 -0.019 0.000 0.231 276 G HA3 -0.008 3.940 3.960 -0.019 0.000 0.231 276 G C -0.193 174.751 174.900 0.074 0.000 1.277 276 G CA -0.423 44.718 45.100 0.068 0.000 1.013 276 G HN 0.174 nan 8.290 nan 0.000 0.509 277 W N 1.633 122.921 121.300 -0.020 0.000 2.190 277 W HA 0.463 5.112 4.660 -0.018 0.000 0.330 277 W C 0.432 176.890 176.519 -0.101 0.000 1.299 277 W CA -0.388 56.931 57.345 -0.043 0.000 1.215 277 W CB 0.622 30.063 29.460 -0.032 0.000 1.147 277 W HN 0.343 nan 8.180 nan 0.000 0.563 278 Q N 6.273 125.383 119.800 -1.150 0.000 2.391 278 Q HA 0.438 4.766 4.340 -0.019 0.000 0.279 278 Q C -2.746 172.245 176.000 -1.681 0.000 1.028 278 Q CA -2.185 52.967 55.803 -1.085 0.000 0.836 278 Q CB 2.131 30.575 28.738 -0.489 0.000 1.414 278 Q HN 0.224 nan 8.270 nan 0.000 0.397 279 P HA -0.040 nan 4.420 nan 0.000 0.270 279 P C -0.717 176.358 177.300 -0.375 0.000 1.227 279 P CA 0.048 62.659 63.100 -0.815 0.000 0.788 279 P CB 0.502 31.835 31.700 -0.611 0.000 0.926 280 D N 1.489 121.873 120.400 -0.027 0.000 2.417 280 D HA -0.001 4.628 4.640 -0.019 0.000 0.250 280 D C 1.266 177.581 176.300 0.025 0.000 1.166 280 D CA 0.238 54.254 54.000 0.026 0.000 0.881 280 D CB 0.535 41.418 40.800 0.138 0.000 1.164 280 D HN 0.384 nan 8.370 nan 0.000 0.467 281 E N 0.961 121.146 120.200 -0.025 0.000 2.472 281 E HA -0.032 4.307 4.350 -0.019 0.000 0.200 281 E C 0.875 177.487 176.600 0.019 0.000 1.046 281 E CA 0.088 56.480 56.400 -0.013 0.000 0.871 281 E CB 0.238 29.919 29.700 -0.032 0.000 0.806 281 E HN 0.455 nan 8.360 nan 0.000 0.533 282 A N 0.000 122.840 122.820 0.033 0.000 2.254 282 A HA 0.000 4.309 4.320 -0.019 0.000 0.244 282 A CA 0.000 52.056 52.037 0.032 0.000 0.836 282 A CB 0.000 19.016 19.000 0.026 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486