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 3cvs_1_D 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 0.000 176.192 176.300 -0.180 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 2 Y N 0.684 121.021 120.300 0.061 0.000 2.334 2 Y HA 0.795 5.346 4.550 0.001 0.000 0.325 2 Y C 1.148 177.114 175.900 0.109 0.000 1.308 2 Y CA -0.020 58.121 58.100 0.069 0.000 1.389 2 Y CB 1.076 39.568 38.460 0.053 0.000 1.328 2 Y HN 0.547 nan 8.280 nan 0.000 0.532 3 T N 2.003 116.714 114.554 0.261 0.000 2.952 3 T HA 0.662 5.012 4.350 0.001 0.000 0.305 3 T C -1.508 173.243 174.700 0.085 0.000 1.064 3 T CA -0.662 61.523 62.100 0.142 0.000 1.008 3 T CB 0.331 69.272 68.868 0.122 0.000 1.078 3 T HN 0.543 nan 8.240 nan 0.000 0.459 4 L N 4.027 125.279 121.223 0.049 0.000 2.341 4 L HA 0.612 4.952 4.340 0.001 0.000 0.267 4 L C 0.360 177.263 176.870 0.055 0.000 1.009 4 L CA -1.178 53.706 54.840 0.073 0.000 0.819 4 L CB 2.256 44.391 42.059 0.127 0.000 1.323 4 L HN 0.683 nan 8.230 nan 0.000 0.425 5 N N 0.319 119.061 118.700 0.070 0.000 2.489 5 N HA 0.588 5.328 4.740 0.001 0.000 0.284 5 N C -1.567 174.076 175.510 0.221 0.000 1.158 5 N CA -0.498 52.579 53.050 0.045 0.000 0.965 5 N CB 1.484 39.979 38.487 0.012 0.000 1.195 5 N HN 0.491 nan 8.380 nan 0.000 0.506 6 W N 0.182 121.552 121.300 0.115 0.000 3.217 6 W HA 0.369 5.029 4.660 0.001 0.000 0.323 6 W C -1.847 174.739 176.519 0.112 0.000 1.216 6 W CA -0.834 56.600 57.345 0.147 0.000 1.194 6 W CB 0.285 29.885 29.460 0.234 0.000 1.397 6 W HN 0.352 nan 8.180 nan 0.000 0.537 7 Q N 2.781 122.853 119.800 0.453 0.000 2.230 7 Q HA 0.577 4.917 4.340 0.001 0.000 0.253 7 Q C -2.320 173.880 176.000 0.334 0.000 0.919 7 Q CA -1.781 54.162 55.803 0.234 0.000 0.908 7 Q CB 1.856 30.656 28.738 0.103 0.000 1.245 7 Q HN 0.146 nan 8.270 nan 0.000 0.437 8 P HA 0.272 nan 4.420 nan 0.000 0.282 8 P C -2.465 174.827 177.300 -0.013 0.000 1.259 8 P CA -1.505 61.623 63.100 0.047 0.000 0.826 8 P CB 0.388 31.943 31.700 -0.242 0.000 1.064 9 P HA 0.247 nan 4.420 nan 0.000 0.279 9 P C -1.686 175.599 177.300 -0.026 0.000 1.252 9 P CA -0.169 62.939 63.100 0.015 0.000 0.811 9 P CB 0.687 32.375 31.700 -0.019 0.000 1.035 10 Y N 0.599 120.810 120.300 -0.149 0.000 2.322 10 Y HA 0.210 4.760 4.550 0.001 0.000 0.324 10 Y C -0.551 175.104 175.900 -0.408 0.000 1.027 10 Y CA -1.191 56.624 58.100 -0.474 0.000 1.179 10 Y CB 1.047 38.889 38.460 -1.029 0.000 1.136 10 Y HN 0.265 nan 8.280 nan 0.000 0.449 11 D N 5.089 125.386 120.400 -0.172 0.000 2.508 11 D HA -0.006 4.634 4.640 0.001 0.000 0.224 11 D C 0.410 176.754 176.300 0.074 0.000 1.171 11 D CA 0.120 54.115 54.000 -0.007 0.000 1.006 11 D CB 0.074 40.837 40.800 -0.063 0.000 1.073 11 D HN 0.739 nan 8.370 nan 0.000 0.513 12 W N 1.689 123.101 121.300 0.186 0.000 2.363 12 W HA -0.167 4.493 4.660 0.001 0.000 0.296 12 W C 2.735 179.314 176.519 0.099 0.000 1.212 12 W CA 0.701 58.092 57.345 0.077 0.000 1.260 12 W CB -0.340 29.029 29.460 -0.152 0.000 1.131 12 W HN 0.304 nan 8.180 nan 0.000 0.530 13 S N -0.530 115.347 115.700 0.294 0.000 2.359 13 S HA -0.296 4.174 4.470 0.001 0.000 0.224 13 S C 1.563 176.268 174.600 0.175 0.000 1.035 13 S CA 1.818 60.143 58.200 0.209 0.000 1.018 13 S CB -0.760 62.549 63.200 0.182 0.000 0.876 13 S HN 0.440 nan 8.310 nan 0.000 0.448 14 W N 1.205 122.516 121.300 0.018 0.000 2.358 14 W HA -0.117 4.543 4.660 0.000 0.000 0.303 14 W C 2.227 178.722 176.519 -0.040 0.000 1.208 14 W CA 1.890 59.209 57.345 -0.043 0.000 1.274 14 W CB -0.510 28.866 29.460 -0.139 0.000 1.138 14 W HN 0.390 nan 8.180 nan 0.000 0.515 15 M N 0.515 120.181 119.600 0.111 0.000 2.067 15 M HA -0.163 4.317 4.480 0.001 0.000 0.260 15 M C 1.961 178.251 176.300 -0.016 0.000 1.069 15 M CA 2.014 57.294 55.300 -0.033 0.000 1.117 15 M CB -1.144 31.518 32.600 0.103 0.000 1.334 15 M HN 0.128 nan 8.290 nan 0.000 0.407 16 L N -0.724 120.572 121.223 0.121 0.000 2.083 16 L HA -0.090 4.251 4.340 0.001 0.000 0.209 16 L C 2.503 179.397 176.870 0.040 0.000 1.083 16 L CA 1.224 56.156 54.840 0.154 0.000 0.752 16 L CB -1.673 40.497 42.059 0.184 0.000 0.899 16 L HN 0.560 nan 8.230 nan 0.000 0.433 17 G N -0.289 108.477 108.800 -0.056 0.000 2.418 17 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 17 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 17 G C 1.489 176.279 174.900 -0.183 0.000 1.158 17 G CA 0.569 45.602 45.100 -0.112 0.000 0.771 17 G HN 0.286 nan 8.290 nan 0.000 0.545 18 F N 1.213 120.860 119.950 -0.504 0.000 2.102 18 F HA 0.037 4.565 4.527 0.000 0.000 0.298 18 F C 2.453 178.115 175.800 -0.230 0.000 1.105 18 F CA 1.239 58.936 58.000 -0.505 0.000 1.239 18 F CB -0.152 38.299 39.000 -0.914 0.000 0.991 18 F HN 0.048 nan 8.300 nan 0.000 0.474 19 L N -0.300 120.990 121.223 0.112 0.000 2.056 19 L HA -0.119 4.221 4.340 0.001 0.000 0.207 19 L C 2.810 179.725 176.870 0.075 0.000 1.078 19 L CA 0.958 55.885 54.840 0.144 0.000 0.749 19 L CB -1.364 40.822 42.059 0.211 0.000 0.901 19 L HN 0.204 nan 8.230 nan 0.000 0.433 20 A N 0.596 123.444 122.820 0.047 0.000 1.892 20 A HA -0.261 4.059 4.320 0.001 0.000 0.218 20 A C 2.554 180.113 177.584 -0.041 0.000 1.188 20 A CA 2.115 54.161 52.037 0.015 0.000 0.631 20 A CB -0.863 18.136 19.000 -0.003 0.000 0.822 20 A HN 0.405 nan 8.150 nan 0.000 0.447 21 A N -0.582 122.172 122.820 -0.110 0.000 1.972 21 A HA -0.139 4.181 4.320 0.001 0.000 0.219 21 A C 2.100 179.603 177.584 -0.135 0.000 1.169 21 A CA 1.541 53.493 52.037 -0.141 0.000 0.635 21 A CB -0.334 18.536 19.000 -0.217 0.000 0.810 21 A HN 0.578 nan 8.150 nan 0.000 0.446 22 R N -0.581 119.834 120.500 -0.142 0.000 2.393 22 R HA 0.384 4.724 4.340 0.001 0.000 0.244 22 R C 0.438 176.741 176.300 0.004 0.000 0.920 22 R CA 0.271 56.318 56.100 -0.087 0.000 1.076 22 R CB 0.100 30.323 30.300 -0.127 0.000 1.119 22 R HN 0.380 nan 8.270 nan 0.000 0.524 23 A N 1.368 124.200 122.820 0.020 0.000 2.546 23 A HA 0.160 4.480 4.320 0.001 0.000 0.243 23 A C 0.319 177.937 177.584 0.057 0.000 1.063 23 A CA 0.011 52.084 52.037 0.061 0.000 0.757 23 A CB 0.340 19.367 19.000 0.046 0.000 0.991 23 A HN 0.054 nan 8.150 nan 0.000 0.503 24 V N 4.053 124.022 119.914 0.092 0.000 2.348 24 V HA 0.190 4.310 4.120 0.001 0.000 0.270 24 V C 1.032 177.180 176.094 0.090 0.000 1.037 24 V CA -0.158 62.203 62.300 0.102 0.000 0.872 24 V CB 0.837 32.762 31.823 0.170 0.000 1.002 24 V HN 1.032 nan 8.190 nan 0.000 0.464 25 S N 4.379 120.113 115.700 0.056 0.000 2.642 25 S HA 0.036 4.506 4.470 0.001 0.000 0.308 25 S C 1.278 175.909 174.600 0.052 0.000 1.255 25 S CA 0.990 59.212 58.200 0.038 0.000 1.057 25 S CB -0.006 63.205 63.200 0.017 0.000 0.785 25 S HN 1.200 nan 8.310 nan 0.000 0.500 26 S N 1.489 117.212 115.700 0.038 0.000 2.261 26 S HA -0.173 4.298 4.470 0.001 0.000 0.247 26 S C 0.899 175.607 174.600 0.179 0.000 1.195 26 S CA 1.094 59.322 58.200 0.047 0.000 1.464 26 S CB -1.576 61.650 63.200 0.044 0.000 1.835 26 S HN 0.669 nan 8.310 nan 0.000 0.598 27 V N 0.735 120.764 119.914 0.192 0.000 2.627 27 V HA 0.211 4.331 4.120 0.001 0.000 0.239 27 V C 0.703 176.933 176.094 0.226 0.000 1.077 27 V CA 1.095 63.539 62.300 0.241 0.000 1.103 27 V CB 0.025 31.985 31.823 0.229 0.000 0.802 27 V HN 0.486 nan 8.190 nan 0.000 0.482 28 E N -0.266 120.021 120.200 0.145 0.000 2.227 28 E HA 0.561 4.911 4.350 0.001 0.000 0.268 28 E C -1.119 175.493 176.600 0.020 0.000 0.907 28 E CA -0.357 56.053 56.400 0.017 0.000 0.786 28 E CB 2.059 31.741 29.700 -0.029 0.000 1.191 28 E HN 0.075 nan 8.360 nan 0.000 0.411 29 T N 1.543 116.066 114.554 -0.052 0.000 2.815 29 T HA 0.366 4.716 4.350 0.001 0.000 0.289 29 T C -0.893 173.680 174.700 -0.211 0.000 1.000 29 T CA -0.570 61.503 62.100 -0.044 0.000 0.958 29 T CB 0.884 69.814 68.868 0.104 0.000 0.944 29 T HN 0.143 nan 8.240 nan 0.000 0.442 30 V N 3.068 122.887 119.914 -0.159 0.000 2.407 30 V HA 0.818 4.938 4.120 0.001 0.000 0.291 30 V C 0.168 176.145 176.094 -0.197 0.000 1.018 30 V CA -0.747 61.465 62.300 -0.147 0.000 0.842 30 V CB 1.111 32.956 31.823 0.037 0.000 0.996 30 V HN 1.049 nan 8.190 nan 0.000 0.426 31 A N 3.108 125.706 122.820 -0.370 0.000 2.344 31 A HA 0.733 5.053 4.320 0.001 0.000 0.307 31 A C 0.543 178.053 177.584 -0.123 0.000 1.151 31 A CA -0.238 51.630 52.037 -0.281 0.000 0.842 31 A CB 1.108 19.825 19.000 -0.472 0.000 1.350 31 A HN 0.902 nan 8.150 nan 0.000 0.459 32 D N -1.125 119.259 120.400 -0.027 0.000 2.349 32 D HA -0.017 4.623 4.640 0.001 0.000 0.224 32 D C 0.988 177.321 176.300 0.055 0.000 1.029 32 D CA 1.119 55.139 54.000 0.033 0.000 0.879 32 D CB 0.124 40.954 40.800 0.049 0.000 0.906 32 D HN 0.356 nan 8.370 nan 0.000 0.528 33 S N -1.654 114.087 115.700 0.069 0.000 2.687 33 S HA 0.217 4.688 4.470 0.001 0.000 0.247 33 S C -0.067 174.636 174.600 0.172 0.000 1.050 33 S CA -0.680 57.581 58.200 0.103 0.000 1.063 33 S CB -0.435 62.849 63.200 0.141 0.000 1.039 33 S HN 0.472 nan 8.310 nan 0.000 0.580 34 Y N -1.297 119.017 120.300 0.023 0.000 2.604 34 Y HA 0.736 5.286 4.550 0.001 0.000 0.331 34 Y C -1.802 174.190 175.900 0.154 0.000 1.158 34 Y CA -2.074 56.052 58.100 0.043 0.000 1.056 34 Y CB 0.392 38.871 38.460 0.032 0.000 1.330 34 Y HN 0.081 nan 8.280 nan 0.000 0.457 35 Y N 2.394 122.778 120.300 0.140 0.000 2.393 35 Y HA 0.903 5.453 4.550 0.001 0.000 0.341 35 Y C -1.171 174.892 175.900 0.272 0.000 0.988 35 Y CA -0.693 57.501 58.100 0.157 0.000 1.078 35 Y CB 1.843 40.514 38.460 0.351 0.000 1.203 35 Y HN 1.105 nan 8.280 nan 0.000 0.453 36 A N 6.483 129.084 122.820 -0.364 0.000 2.517 36 A HA 0.875 5.196 4.320 0.001 0.000 0.297 36 A C -1.527 175.826 177.584 -0.385 0.000 1.050 36 A CA -0.926 51.018 52.037 -0.155 0.000 0.694 36 A CB 1.548 20.652 19.000 0.174 0.000 1.277 36 A HN 0.932 nan 8.150 nan 0.000 0.400 37 R N 0.038 120.347 120.500 -0.318 0.000 2.692 37 R HA 0.722 5.062 4.340 0.001 0.000 0.269 37 R C -0.415 175.676 176.300 -0.348 0.000 1.030 37 R CA -0.106 55.831 56.100 -0.272 0.000 0.882 37 R CB 1.062 31.302 30.300 -0.099 0.000 1.250 37 R HN 1.022 nan 8.270 nan 0.000 0.465 38 S N 1.232 116.771 115.700 -0.268 0.000 2.579 38 S HA 0.473 4.943 4.470 0.001 0.000 0.275 38 S C -0.176 174.391 174.600 -0.054 0.000 1.345 38 S CA -0.598 57.482 58.200 -0.199 0.000 1.031 38 S CB 0.917 64.122 63.200 0.009 0.000 0.892 38 S HN 0.514 nan 8.310 nan 0.000 0.529 39 L N 1.280 122.482 121.223 -0.035 0.000 2.505 39 L HA 0.729 5.069 4.340 0.001 0.000 0.266 39 L C -0.795 176.110 176.870 0.058 0.000 0.954 39 L CA -0.368 54.488 54.840 0.026 0.000 0.852 39 L CB 1.638 43.703 42.059 0.011 0.000 1.282 39 L HN 1.072 nan 8.230 nan 0.000 0.403 40 A N 4.510 127.386 122.820 0.094 0.000 2.330 40 A HA 0.813 5.134 4.320 0.001 0.000 0.313 40 A C -1.414 176.238 177.584 0.114 0.000 1.124 40 A CA -0.501 51.602 52.037 0.109 0.000 0.774 40 A CB 1.480 20.552 19.000 0.121 0.000 1.198 40 A HN 0.485 nan 8.150 nan 0.000 0.465 41 V N 3.464 123.459 119.914 0.135 0.000 2.340 41 V HA 0.623 4.743 4.120 0.001 0.000 0.277 41 V C 1.026 177.225 176.094 0.174 0.000 1.017 41 V CA 0.515 62.900 62.300 0.141 0.000 0.820 41 V CB -0.092 31.811 31.823 0.134 0.000 1.028 41 V HN 2.027 nan 8.190 nan 0.000 0.436 42 G N 5.077 113.945 108.800 0.113 0.000 2.556 42 G HA2 -0.290 3.671 3.960 0.001 0.000 0.283 42 G HA3 -0.290 3.671 3.960 0.001 0.000 0.283 42 G C 0.612 175.521 174.900 0.015 0.000 1.177 42 G CA 0.754 45.897 45.100 0.071 0.000 0.978 42 G HN 0.646 nan 8.290 nan 0.000 0.554 43 E N -0.205 119.934 120.200 -0.101 0.000 2.371 43 E HA 0.172 4.522 4.350 0.001 0.000 0.194 43 E C 0.242 176.698 176.600 -0.240 0.000 1.012 43 E CA 0.241 56.522 56.400 -0.199 0.000 0.860 43 E CB 0.111 29.625 29.700 -0.311 0.000 0.811 43 E HN 0.435 nan 8.360 nan 0.000 0.502 44 Y N 1.821 122.143 120.300 0.036 0.000 2.359 44 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 44 Y C 0.668 176.591 175.900 0.039 0.000 1.143 44 Y CA -0.245 57.877 58.100 0.037 0.000 1.318 44 Y CB 0.609 39.088 38.460 0.032 0.000 1.234 44 Y HN -0.074 nan 8.280 nan 0.000 0.522 45 R N 0.901 121.516 120.500 0.192 0.000 2.664 45 R HA 0.839 5.179 4.340 0.001 0.000 0.266 45 R C -0.825 175.527 176.300 0.086 0.000 1.046 45 R CA -0.936 55.235 56.100 0.119 0.000 0.885 45 R CB 1.465 31.821 30.300 0.092 0.000 1.254 45 R HN 0.818 nan 8.270 nan 0.000 0.465 46 G N 0.378 109.187 108.800 0.015 0.000 2.512 46 G HA2 0.415 4.376 3.960 0.001 0.000 0.186 46 G HA3 0.415 4.376 3.960 0.001 0.000 0.186 46 G C -1.858 172.890 174.900 -0.252 0.000 1.189 46 G CA -0.277 44.776 45.100 -0.080 0.000 0.994 46 G HN 0.391 nan 8.290 nan 0.000 0.506 47 V N 0.275 119.908 119.914 -0.467 0.000 2.656 47 V HA 0.656 4.776 4.120 0.001 0.000 0.307 47 V C -0.364 175.514 176.094 -0.360 0.000 1.051 47 V CA -0.616 61.329 62.300 -0.592 0.000 0.893 47 V CB 1.686 32.872 31.823 -1.063 0.000 0.999 47 V HN 0.650 nan 8.190 nan 0.000 0.426 48 V N 3.321 123.089 119.914 -0.242 0.000 2.435 48 V HA 0.572 4.692 4.120 0.001 0.000 0.290 48 V C 0.099 176.188 176.094 -0.007 0.000 1.030 48 V CA -0.327 61.936 62.300 -0.063 0.000 0.881 48 V CB 1.917 33.764 31.823 0.040 0.000 0.983 48 V HN 0.917 nan 8.190 nan 0.000 0.445 49 T N 4.090 118.682 114.554 0.064 0.000 2.815 49 T HA 0.668 5.019 4.350 0.001 0.000 0.289 49 T C -0.158 174.655 174.700 0.188 0.000 1.000 49 T CA -0.258 61.920 62.100 0.131 0.000 0.958 49 T CB 1.401 70.301 68.868 0.054 0.000 0.944 49 T HN 0.921 nan 8.240 nan 0.000 0.442 50 A N 4.387 127.374 122.820 0.278 0.000 2.271 50 A HA 0.806 5.126 4.320 0.001 0.000 0.317 50 A C -0.405 177.230 177.584 0.085 0.000 1.245 50 A CA -0.634 51.521 52.037 0.196 0.000 0.857 50 A CB 0.194 19.362 19.000 0.280 0.000 1.175 50 A HN 0.876 nan 8.150 nan 0.000 0.512 51 I N 5.111 125.684 120.570 0.004 0.000 2.411 51 I HA 0.323 4.494 4.170 0.001 0.000 0.284 51 I C -2.286 173.701 176.117 -0.218 0.000 1.012 51 I CA -2.213 59.057 61.300 -0.049 0.000 1.119 51 I CB 2.529 40.555 38.000 0.043 0.000 1.261 51 I HN 0.459 nan 8.210 nan 0.000 0.448 52 P HA 0.127 nan 4.420 nan 0.000 0.279 52 P C -1.101 176.037 177.300 -0.270 0.000 1.239 52 P CA -0.163 62.495 63.100 -0.737 0.000 0.789 52 P CB 1.331 31.908 31.700 -1.872 0.000 0.933 53 D N 2.567 122.916 120.400 -0.085 0.000 2.458 53 D HA 0.166 4.807 4.640 0.001 0.000 0.258 53 D C 1.329 177.658 176.300 0.048 0.000 1.134 53 D CA -0.419 53.560 54.000 -0.035 0.000 0.915 53 D CB -0.013 40.712 40.800 -0.124 0.000 1.028 53 D HN -0.002 nan 8.370 nan 0.000 0.508 54 I N 2.093 122.772 120.570 0.182 0.000 2.286 54 I HA -0.197 3.973 4.170 0.001 0.000 0.248 54 I C 2.406 178.620 176.117 0.163 0.000 1.115 54 I CA 0.835 62.335 61.300 0.334 0.000 1.392 54 I CB -1.583 36.579 38.000 0.269 0.000 1.065 54 I HN 0.437 nan 8.210 nan 0.000 0.418 55 A N 0.934 123.784 122.820 0.051 0.000 1.883 55 A HA -0.257 4.063 4.320 0.001 0.000 0.222 55 A C 1.836 179.342 177.584 -0.130 0.000 1.339 55 A CA 2.206 54.232 52.037 -0.018 0.000 0.692 55 A CB -0.514 18.471 19.000 -0.026 0.000 0.845 55 A HN 0.354 nan 8.150 nan 0.000 0.467 56 R N -1.041 119.321 120.500 -0.230 0.000 2.835 56 R HA 0.353 4.694 4.340 0.001 0.000 0.290 56 R C -0.819 175.119 176.300 -0.604 0.000 1.410 56 R CA -0.289 55.532 56.100 -0.465 0.000 1.590 56 R CB -1.119 28.977 30.300 -0.340 0.000 1.288 56 R HN 0.748 nan 8.270 nan 0.000 0.637 57 H N -1.170 117.484 119.070 -0.693 0.000 2.445 57 H HA -0.213 4.344 4.556 0.001 0.000 0.322 57 H C -0.272 174.059 175.328 -1.662 0.000 1.053 57 H CA 1.074 56.161 56.048 -1.601 0.000 1.109 57 H CB -0.753 28.426 29.762 -0.972 0.000 1.546 57 H HN 0.252 nan 8.280 nan 0.000 0.397 58 T N 0.679 114.478 114.554 -1.258 0.000 2.896 58 T HA 0.537 4.887 4.350 0.001 0.000 0.297 58 T C -0.971 173.529 174.700 -0.333 0.000 1.108 58 T CA -0.870 60.850 62.100 -0.634 0.000 1.004 58 T CB 1.937 70.514 68.868 -0.486 0.000 1.159 58 T HN 0.225 nan 8.240 nan 0.000 0.499 59 L N 3.853 124.990 121.223 -0.144 0.000 2.343 59 L HA 0.510 4.850 4.340 0.001 0.000 0.278 59 L C -0.979 175.775 176.870 -0.194 0.000 0.996 59 L CA -0.417 54.364 54.840 -0.099 0.000 0.831 59 L CB 0.978 43.105 42.059 0.114 0.000 1.232 59 L HN 0.651 nan 8.230 nan 0.000 0.413 60 H N 6.534 125.598 119.070 -0.009 0.000 2.652 60 H HA 0.422 4.978 4.556 0.001 0.000 0.298 60 H C -0.499 174.856 175.328 0.046 0.000 1.076 60 H CA -0.387 55.669 56.048 0.014 0.000 1.360 60 H CB 1.107 30.854 29.762 -0.024 0.000 1.421 60 H HN 0.383 nan 8.280 nan 0.000 0.464 61 I N 3.141 123.842 120.570 0.219 0.000 2.404 61 I HA 0.131 4.301 4.170 0.001 0.000 0.293 61 I C 0.575 176.823 176.117 0.218 0.000 0.992 61 I CA -0.649 60.777 61.300 0.209 0.000 1.149 61 I CB 1.262 39.392 38.000 0.216 0.000 1.315 61 I HN 0.543 nan 8.210 nan 0.000 0.446 62 N N 6.609 125.401 118.700 0.154 0.000 2.362 62 N HA 0.649 5.390 4.740 0.001 0.000 0.298 62 N C -1.658 173.918 175.510 0.109 0.000 1.048 62 N CA -0.468 52.649 53.050 0.113 0.000 0.858 62 N CB 1.529 40.045 38.487 0.048 0.000 1.218 62 N HN 0.523 nan 8.380 nan 0.000 0.488 63 L N 2.016 123.317 121.223 0.131 0.000 2.346 63 L HA 0.508 4.848 4.340 0.001 0.000 0.276 63 L C 0.369 177.276 176.870 0.061 0.000 1.006 63 L CA -0.989 53.908 54.840 0.094 0.000 0.817 63 L CB 1.869 44.027 42.059 0.166 0.000 1.272 63 L HN 0.729 nan 8.230 nan 0.000 0.421 64 S N 1.323 117.020 115.700 -0.005 0.000 2.608 64 S HA 0.305 4.775 4.470 0.001 0.000 0.261 64 S C 1.184 175.845 174.600 0.100 0.000 1.314 64 S CA -0.034 58.199 58.200 0.056 0.000 0.992 64 S CB 1.422 64.574 63.200 -0.079 0.000 0.935 64 S HN 0.716 nan 8.310 nan 0.000 0.564 65 A N 1.300 124.208 122.820 0.147 0.000 1.940 65 A HA 0.106 4.426 4.320 0.001 0.000 0.219 65 A C 2.181 179.836 177.584 0.119 0.000 1.176 65 A CA 1.633 53.743 52.037 0.121 0.000 0.631 65 A CB -1.812 17.260 19.000 0.121 0.000 0.814 65 A HN 1.212 nan 8.150 nan 0.000 0.446 66 G N -0.992 107.893 108.800 0.142 0.000 2.586 66 G HA2 0.030 3.990 3.960 0.001 0.000 0.215 66 G HA3 0.030 3.990 3.960 0.001 0.000 0.215 66 G C 1.232 176.233 174.900 0.169 0.000 1.128 66 G CA 0.904 46.104 45.100 0.166 0.000 0.774 66 G HN 0.465 nan 8.290 nan 0.000 0.543 67 L N -0.697 120.580 121.223 0.090 0.000 2.701 67 L HA 0.215 4.555 4.340 0.001 0.000 0.238 67 L C 2.201 179.052 176.870 -0.031 0.000 1.106 67 L CA -0.118 54.745 54.840 0.039 0.000 0.898 67 L CB 0.105 42.181 42.059 0.027 0.000 1.188 67 L HN -0.009 nan 8.230 nan 0.000 0.508 68 E N 0.983 121.189 120.200 0.011 0.000 2.114 68 E HA -0.217 4.133 4.350 0.001 0.000 0.199 68 E C -0.443 176.105 176.600 -0.087 0.000 1.008 68 E CA 1.556 57.965 56.400 0.016 0.000 0.810 68 E CB -1.341 28.395 29.700 0.059 0.000 0.739 68 E HN 0.408 nan 8.360 nan 0.000 0.456 69 P HA -0.107 nan 4.420 nan 0.000 0.219 69 P C 1.048 178.109 177.300 -0.398 0.000 1.146 69 P CA 1.146 64.026 63.100 -0.366 0.000 0.808 69 P CB 0.087 31.358 31.700 -0.714 0.000 0.779 70 V N -5.790 113.891 119.914 -0.388 0.000 2.915 70 V HA 0.595 4.715 4.120 0.001 0.000 0.364 70 V C 1.566 177.565 176.094 -0.158 0.000 1.354 70 V CA 0.015 62.164 62.300 -0.251 0.000 1.213 70 V CB -0.587 31.102 31.823 -0.223 0.000 1.268 70 V HN -0.062 nan 8.190 nan 0.000 0.557 71 A N 1.681 124.408 122.820 -0.156 0.000 1.884 71 A HA -0.160 4.160 4.320 0.001 0.000 0.219 71 A C 2.517 179.942 177.584 -0.266 0.000 1.197 71 A CA 3.032 54.941 52.037 -0.214 0.000 0.637 71 A CB -0.961 17.885 19.000 -0.256 0.000 0.827 71 A HN 1.283 nan 8.150 nan 0.000 0.450 72 A N -0.832 121.859 122.820 -0.215 0.000 1.884 72 A HA -0.269 4.051 4.320 0.001 0.000 0.219 72 A C 2.029 179.547 177.584 -0.110 0.000 1.197 72 A CA 1.965 53.903 52.037 -0.165 0.000 0.637 72 A CB -0.710 18.228 19.000 -0.104 0.000 0.827 72 A HN 0.649 nan 8.150 nan 0.000 0.450 73 E N -0.959 119.193 120.200 -0.079 0.000 2.110 73 E HA -0.190 4.161 4.350 0.001 0.000 0.193 73 E C 2.167 178.746 176.600 -0.035 0.000 0.988 73 E CA 1.245 57.621 56.400 -0.041 0.000 0.804 73 E CB -0.313 29.376 29.700 -0.018 0.000 0.745 73 E HN 0.696 nan 8.360 nan 0.000 0.458 74 C N 0.528 119.797 119.300 -0.052 0.000 2.413 74 C HA -0.156 4.304 4.460 0.001 0.000 0.276 74 C C 2.653 177.631 174.990 -0.020 0.000 1.236 74 C CA 0.582 59.583 59.018 -0.028 0.000 1.735 74 C CB -1.021 26.697 27.740 -0.037 0.000 2.031 74 C HN 0.416 nan 8.230 nan 0.000 0.474 75 L N 0.850 122.033 121.223 -0.068 0.000 2.083 75 L HA -0.145 4.195 4.340 0.001 0.000 0.209 75 L C 2.877 179.752 176.870 0.008 0.000 1.083 75 L CA 1.547 56.366 54.840 -0.034 0.000 0.752 75 L CB -0.823 41.171 42.059 -0.109 0.000 0.899 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 A N 0.192 123.006 122.820 -0.011 0.000 1.902 76 A HA -0.222 4.099 4.320 0.001 0.000 0.217 76 A C 2.342 179.933 177.584 0.010 0.000 1.181 76 A CA 1.664 53.704 52.037 0.004 0.000 0.623 76 A CB -0.352 18.645 19.000 -0.005 0.000 0.818 76 A HN 0.292 nan 8.150 nan 0.000 0.443 77 K N -1.081 119.321 120.400 0.004 0.000 2.063 77 K HA -0.131 4.190 4.320 0.001 0.000 0.208 77 K C 2.079 178.670 176.600 -0.015 0.000 1.048 77 K CA 1.627 57.910 56.287 -0.006 0.000 0.928 77 K CB -0.249 32.253 32.500 0.003 0.000 0.713 77 K HN 0.372 nan 8.250 nan 0.000 0.442 78 M N 0.542 120.164 119.600 0.038 0.000 2.175 78 M HA -0.109 4.371 4.480 0.001 0.000 0.264 78 M C 2.412 178.788 176.300 0.127 0.000 1.063 78 M CA 1.609 56.965 55.300 0.093 0.000 1.119 78 M CB -1.113 31.627 32.600 0.233 0.000 1.377 78 M HN 0.143 nan 8.290 nan 0.000 0.415 79 S N 0.027 115.799 115.700 0.120 0.000 2.423 79 S HA -0.089 4.381 4.470 0.001 0.000 0.231 79 S C 2.032 176.675 174.600 0.071 0.000 1.014 79 S CA 0.784 59.068 58.200 0.140 0.000 0.965 79 S CB -0.385 62.880 63.200 0.109 0.000 0.785 79 S HN 0.472 nan 8.310 nan 0.000 0.495 80 R N -0.089 120.411 120.500 -0.001 0.000 2.127 80 R HA 0.224 4.565 4.340 0.001 0.000 0.217 80 R C 2.294 178.511 176.300 -0.137 0.000 1.074 80 R CA 0.887 56.957 56.100 -0.051 0.000 0.991 80 R CB -0.474 29.792 30.300 -0.057 0.000 0.895 80 R HN 0.401 nan 8.270 nan 0.000 0.450 81 L N -0.033 121.052 121.223 -0.231 0.000 2.027 81 L HA -0.063 4.278 4.340 0.001 0.000 0.206 81 L C 1.191 177.738 176.870 -0.539 0.000 1.074 81 L CA 1.831 56.385 54.840 -0.477 0.000 0.745 81 L CB -0.212 41.396 42.059 -0.753 0.000 0.898 81 L HN -0.014 nan 8.230 nan 0.000 0.433 82 F N -0.000 119.925 119.950 -0.042 0.000 2.732 82 F HA 0.191 4.719 4.527 0.001 0.000 0.303 82 F C 0.851 176.661 175.800 0.016 0.000 1.110 82 F CA -0.035 57.961 58.000 -0.006 0.000 1.355 82 F CB -0.839 38.221 39.000 0.100 0.000 1.081 82 F HN 0.153 nan 8.300 nan 0.000 0.565 83 D N 0.662 121.109 120.400 0.079 0.000 2.708 83 D HA -0.230 4.411 4.640 0.001 0.000 0.236 83 D C 1.054 177.426 176.300 0.119 0.000 1.146 83 D CA 0.361 54.387 54.000 0.043 0.000 0.662 83 D CB -1.096 39.674 40.800 -0.050 0.000 1.059 83 D HN 0.346 nan 8.370 nan 0.000 0.428 84 L N -0.349 120.998 121.223 0.206 0.000 2.261 84 L HA -0.230 4.110 4.340 0.001 0.000 0.216 84 L C 2.589 179.569 176.870 0.184 0.000 1.114 84 L CA 1.659 56.657 54.840 0.264 0.000 0.777 84 L CB -0.474 41.753 42.059 0.281 0.000 0.910 84 L HN 0.350 nan 8.230 nan 0.000 0.440 85 Q N -0.389 119.480 119.800 0.114 0.000 2.369 85 Q HA -0.083 4.257 4.340 0.001 0.000 0.206 85 Q C 1.192 177.213 176.000 0.034 0.000 0.963 85 Q CA 0.510 56.359 55.803 0.077 0.000 0.894 85 Q CB -1.068 27.708 28.738 0.064 0.000 0.965 85 Q HN 0.372 nan 8.270 nan 0.000 0.475 86 C N 2.657 121.958 119.300 0.001 0.000 2.590 86 C HA 0.148 4.608 4.460 0.001 0.000 0.411 86 C C 0.130 175.036 174.990 -0.141 0.000 1.420 86 C CA -0.302 58.646 59.018 -0.116 0.000 1.643 86 C CB -0.987 26.635 27.740 -0.196 0.000 2.528 86 C HN 0.591 nan 8.230 nan 0.000 0.606 87 N N 7.502 126.073 118.700 -0.215 0.000 2.699 87 N HA 0.264 5.005 4.740 0.001 0.000 0.232 87 N C -1.208 174.117 175.510 -0.309 0.000 1.027 87 N CA -1.811 51.127 53.050 -0.186 0.000 0.920 87 N CB 1.325 39.731 38.487 -0.135 0.000 1.148 87 N HN 0.542 nan 8.380 nan 0.000 0.509 88 P HA -0.222 nan 4.420 nan 0.000 0.218 88 P C 1.063 178.192 177.300 -0.285 0.000 1.148 88 P CA 1.230 64.117 63.100 -0.354 0.000 0.822 88 P CB 0.311 31.841 31.700 -0.285 0.000 0.784 89 Q N -0.254 119.429 119.800 -0.194 0.000 2.291 89 Q HA -0.084 4.256 4.340 0.001 0.000 0.205 89 Q C 2.009 177.920 176.000 -0.149 0.000 0.970 89 Q CA 0.988 56.706 55.803 -0.141 0.000 0.876 89 Q CB -0.525 28.160 28.738 -0.087 0.000 0.935 89 Q HN 0.248 nan 8.270 nan 0.000 0.455 90 I N -0.090 120.358 120.570 -0.203 0.000 2.494 90 I HA -0.135 4.036 4.170 0.001 0.000 0.250 90 I C 2.043 177.981 176.117 -0.299 0.000 1.112 90 I CA 0.253 61.445 61.300 -0.179 0.000 1.438 90 I CB 0.210 38.117 38.000 -0.155 0.000 1.111 90 I HN 0.064 nan 8.210 nan 0.000 0.431 91 V N 1.355 120.920 119.914 -0.580 0.000 2.270 91 V HA -0.238 3.883 4.120 0.001 0.000 0.245 91 V C 2.055 177.911 176.094 -0.396 0.000 1.043 91 V CA 1.812 63.629 62.300 -0.804 0.000 1.014 91 V CB -0.837 30.302 31.823 -1.140 0.000 0.645 91 V HN 0.442 nan 8.190 nan 0.000 0.447 92 N N 1.047 119.547 118.700 -0.332 0.000 2.289 92 N HA -0.114 4.627 4.740 0.001 0.000 0.184 92 N C 1.870 177.305 175.510 -0.125 0.000 1.016 92 N CA 1.543 54.460 53.050 -0.222 0.000 0.872 92 N CB -0.524 37.840 38.487 -0.204 0.000 0.973 92 N HN 0.554 nan 8.380 nan 0.000 0.433 93 G N 0.399 109.137 108.800 -0.104 0.000 2.448 93 G HA2 -0.080 3.881 3.960 0.001 0.000 0.219 93 G HA3 -0.080 3.881 3.960 0.001 0.000 0.219 93 G C 1.589 176.499 174.900 0.018 0.000 1.127 93 G CA 0.965 46.043 45.100 -0.037 0.000 0.766 93 G HN 0.450 nan 8.290 nan 0.000 0.552 94 A N 0.268 123.116 122.820 0.046 0.000 1.887 94 A HA 0.353 4.674 4.320 0.001 0.000 0.212 94 A C 2.281 179.964 177.584 0.164 0.000 1.198 94 A CA 0.461 52.595 52.037 0.161 0.000 0.628 94 A CB -0.223 19.002 19.000 0.375 0.000 0.847 94 A HN 0.270 nan 8.150 nan 0.000 0.449 95 L N -0.711 120.566 121.223 0.091 0.000 2.291 95 L HA 0.089 4.429 4.340 0.001 0.000 0.214 95 L C 1.992 178.892 176.870 0.050 0.000 1.120 95 L CA 0.517 55.396 54.840 0.065 0.000 0.799 95 L CB -1.021 40.939 42.059 -0.166 0.000 0.925 95 L HN 0.651 nan 8.230 nan 0.000 0.446 96 G N 0.228 109.032 108.800 0.005 0.000 2.611 96 G HA2 -0.414 3.547 3.960 0.001 0.000 0.301 96 G HA3 -0.414 3.547 3.960 0.001 0.000 0.301 96 G C 1.061 175.951 174.900 -0.016 0.000 1.233 96 G CA 0.562 45.667 45.100 0.010 0.000 0.993 96 G HN 0.153 nan 8.290 nan 0.000 0.553 97 R N -0.457 120.064 120.500 0.036 0.000 2.159 97 R HA -0.175 4.165 4.340 0.001 0.000 0.249 97 R C 2.792 179.099 176.300 0.012 0.000 1.136 97 R CA 2.586 58.713 56.100 0.045 0.000 0.951 97 R CB -1.173 29.190 30.300 0.105 0.000 0.876 97 R HN 0.690 nan 8.270 nan 0.000 0.440 98 L N -0.152 121.083 121.223 0.021 0.000 2.089 98 L HA -0.148 4.193 4.340 0.001 0.000 0.213 98 L C 1.882 178.519 176.870 -0.389 0.000 1.079 98 L CA 2.434 57.213 54.840 -0.102 0.000 0.758 98 L CB -0.727 41.208 42.059 -0.207 0.000 0.891 98 L HN 0.352 nan 8.230 nan 0.000 0.433 99 G N -2.879 105.619 108.800 -0.504 0.000 3.159 99 G HA2 0.233 4.194 3.960 0.001 0.000 0.232 99 G HA3 0.233 4.194 3.960 0.001 0.000 0.232 99 G C 1.434 176.174 174.900 -0.267 0.000 1.116 99 G CA 0.363 45.008 45.100 -0.759 0.000 0.767 99 G HN 0.523 nan 8.290 nan 0.000 0.547 100 A N 1.146 123.875 122.820 -0.151 0.000 1.978 100 A HA 0.223 4.544 4.320 0.001 0.000 0.220 100 A C 2.661 180.222 177.584 -0.038 0.000 1.170 100 A CA 2.156 54.149 52.037 -0.074 0.000 0.636 100 A CB -0.408 18.570 19.000 -0.037 0.000 0.810 100 A HN 0.651 nan 8.150 nan 0.000 0.448 101 A N -0.385 122.425 122.820 -0.017 0.000 1.929 101 A HA 0.009 4.329 4.320 0.001 0.000 0.216 101 A C 1.575 179.159 177.584 0.000 0.000 1.176 101 A CA 0.959 53.003 52.037 0.012 0.000 0.628 101 A CB -0.079 18.948 19.000 0.045 0.000 0.816 101 A HN 0.495 nan 8.150 nan 0.000 0.444 102 R N -0.371 120.129 120.500 0.000 0.000 2.748 102 R HA 0.199 4.539 4.340 0.001 0.000 0.283 102 R C -2.264 173.992 176.300 -0.073 0.000 1.507 102 R CA -1.432 54.623 56.100 -0.074 0.000 1.666 102 R CB 0.712 30.891 30.300 -0.202 0.000 1.237 102 R HN 0.308 nan 8.270 nan 0.000 0.633 103 P HA -0.150 nan 4.420 nan 0.000 0.221 103 P C 0.994 178.169 177.300 -0.208 0.000 1.145 103 P CA 1.252 64.278 63.100 -0.123 0.000 0.795 103 P CB 0.321 31.959 31.700 -0.104 0.000 0.775 104 G N 0.129 108.791 108.800 -0.230 0.000 3.088 104 G HA2 0.046 4.006 3.960 0.001 0.000 0.212 104 G HA3 0.046 4.006 3.960 0.001 0.000 0.212 104 G C 0.549 175.128 174.900 -0.536 0.000 1.173 104 G CA -0.238 44.667 45.100 -0.325 0.000 0.779 104 G HN 0.195 nan 8.290 nan 0.000 0.540 105 L N 1.301 122.175 121.223 -0.582 0.000 2.490 105 L HA 0.361 4.701 4.340 0.001 0.000 0.274 105 L C -0.386 176.061 176.870 -0.706 0.000 1.201 105 L CA 0.560 54.880 54.840 -0.866 0.000 0.869 105 L CB 0.516 41.909 42.059 -1.111 0.000 1.123 105 L HN 0.070 nan 8.230 nan 0.000 0.484 106 R N 3.748 123.849 120.500 -0.665 0.000 2.867 106 R HA 0.457 4.798 4.340 0.001 0.000 0.268 106 R C -1.185 174.977 176.300 -0.229 0.000 1.014 106 R CA -1.132 54.720 56.100 -0.414 0.000 0.946 106 R CB 1.457 31.355 30.300 -0.670 0.000 1.208 106 R HN 0.512 nan 8.270 nan 0.000 0.477 107 L N 3.537 124.658 121.223 -0.170 0.000 2.283 107 L HA 0.405 4.745 4.340 0.001 0.000 0.287 107 L C -2.259 174.440 176.870 -0.285 0.000 1.073 107 L CA -1.750 52.908 54.840 -0.303 0.000 0.822 107 L CB 0.780 42.574 42.059 -0.441 0.000 1.186 107 L HN 0.305 nan 8.230 nan 0.000 0.436 108 P HA 0.222 nan 4.420 nan 0.000 0.274 108 P C 0.225 177.321 177.300 -0.340 0.000 1.291 108 P CA -0.043 62.811 63.100 -0.410 0.000 0.815 108 P CB 0.794 32.035 31.700 -0.764 0.000 0.897 109 G N 2.718 111.333 108.800 -0.310 0.000 2.935 109 G HA2 0.375 4.336 3.960 0.001 0.000 0.157 109 G HA3 0.375 4.336 3.960 0.001 0.000 0.157 109 G C -0.159 174.573 174.900 -0.280 0.000 1.712 109 G CA 0.208 45.136 45.100 -0.286 0.000 1.071 109 G HN 0.656 nan 8.290 nan 0.000 0.539 110 C N -4.286 114.860 119.300 -0.258 0.000 3.295 110 C HA 0.646 5.107 4.460 0.001 0.000 0.341 110 C C 0.701 175.579 174.990 -0.186 0.000 1.418 110 C CA -0.155 58.727 59.018 -0.225 0.000 1.240 110 C CB 1.142 28.744 27.740 -0.229 0.000 1.562 110 C HN 0.742 nan 8.230 nan 0.000 0.457 111 V N 0.602 120.430 119.914 -0.144 0.000 3.643 111 V HA 0.327 4.447 4.120 0.001 0.000 0.280 111 V C -0.144 175.923 176.094 -0.046 0.000 1.351 111 V CA 1.752 64.000 62.300 -0.087 0.000 1.073 111 V CB -0.505 31.288 31.823 -0.049 0.000 0.863 111 V HN 1.008 nan 8.190 nan 0.000 0.436 112 D N -1.769 118.594 120.400 -0.061 0.000 2.804 112 D HA 0.473 5.113 4.640 0.001 0.000 0.209 112 D C 0.673 176.979 176.300 0.010 0.000 1.314 112 D CA 0.376 54.378 54.000 0.004 0.000 0.894 112 D CB 1.611 42.430 40.800 0.032 0.000 1.615 112 D HN 0.026 nan 8.370 nan 0.000 0.571 113 A N 3.166 126.043 122.820 0.096 0.000 1.908 113 A HA -0.131 4.190 4.320 0.001 0.000 0.218 113 A C 1.892 179.660 177.584 0.306 0.000 1.181 113 A CA 1.402 53.544 52.037 0.174 0.000 0.627 113 A CB -0.763 18.438 19.000 0.335 0.000 0.818 113 A HN 0.645 nan 8.150 nan 0.000 0.445 114 F N 0.818 120.855 119.950 0.145 0.000 2.075 114 F HA -0.167 4.360 4.527 0.000 0.000 0.297 114 F C 2.196 178.032 175.800 0.060 0.000 1.113 114 F CA 2.171 60.244 58.000 0.121 0.000 1.218 114 F CB -0.538 38.531 39.000 0.114 0.000 0.984 114 F HN 0.470 nan 8.300 nan 0.000 0.472 115 E N -0.267 119.780 120.200 -0.255 0.000 2.049 115 E HA -0.365 3.985 4.350 0.001 0.000 0.198 115 E C 2.260 178.539 176.600 -0.535 0.000 1.007 115 E CA 1.638 57.581 56.400 -0.761 0.000 0.809 115 E CB -0.374 28.729 29.700 -0.994 0.000 0.749 115 E HN 0.437 nan 8.360 nan 0.000 0.450 116 Q N 0.174 119.805 119.800 -0.281 0.000 2.135 116 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 116 Q C 1.961 177.964 176.000 0.005 0.000 0.981 116 Q CA 2.073 57.783 55.803 -0.155 0.000 0.856 116 Q CB -0.913 27.704 28.738 -0.202 0.000 0.902 116 Q HN 0.397 nan 8.270 nan 0.000 0.425 117 G N -0.706 108.152 108.800 0.097 0.000 2.421 117 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 117 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 117 G C 1.469 176.308 174.900 -0.101 0.000 1.171 117 G CA 1.016 46.112 45.100 -0.007 0.000 0.775 117 G HN 0.314 nan 8.290 nan 0.000 0.543 118 V N 0.856 120.633 119.914 -0.228 0.000 2.343 118 V HA -0.191 3.929 4.120 0.001 0.000 0.247 118 V C 2.950 179.060 176.094 0.028 0.000 1.051 118 V CA 2.009 64.236 62.300 -0.121 0.000 1.036 118 V CB -0.466 31.308 31.823 -0.082 0.000 0.654 118 V HN 0.334 nan 8.190 nan 0.000 0.451 119 R N 0.103 120.620 120.500 0.029 0.000 2.096 119 R HA -0.098 4.243 4.340 0.001 0.000 0.235 119 R C 2.450 178.856 176.300 0.175 0.000 1.127 119 R CA 1.398 57.558 56.100 0.101 0.000 0.968 119 R CB -0.617 29.721 30.300 0.063 0.000 0.861 119 R HN 0.542 nan 8.270 nan 0.000 0.440 120 A N 1.610 124.550 122.820 0.200 0.000 1.877 120 A HA -0.158 4.162 4.320 0.001 0.000 0.216 120 A C 2.193 179.949 177.584 0.286 0.000 1.186 120 A CA 1.262 53.504 52.037 0.340 0.000 0.620 120 A CB -0.511 18.661 19.000 0.287 0.000 0.822 120 A HN 0.159 nan 8.150 nan 0.000 0.443 121 I N -0.236 120.432 120.570 0.163 0.000 2.127 121 I HA -0.253 3.917 4.170 0.001 0.000 0.241 121 I C 1.987 178.165 176.117 0.102 0.000 1.075 121 I CA 1.225 62.600 61.300 0.125 0.000 1.334 121 I CB -0.305 37.735 38.000 0.067 0.000 1.040 121 I HN 0.253 nan 8.210 nan 0.000 0.405 122 L N 0.435 121.710 121.223 0.087 0.000 2.622 122 L HA -0.030 4.310 4.340 0.001 0.000 0.233 122 L C 2.106 179.006 176.870 0.050 0.000 1.156 122 L CA 0.600 55.475 54.840 0.058 0.000 0.866 122 L CB -0.726 41.369 42.059 0.060 0.000 0.980 122 L HN 0.317 nan 8.230 nan 0.000 0.448 123 G N -1.303 107.553 108.800 0.093 0.000 2.986 123 G HA2 0.017 3.977 3.960 0.001 0.000 0.213 123 G HA3 0.017 3.977 3.960 0.001 0.000 0.213 123 G C 0.589 175.457 174.900 -0.054 0.000 1.156 123 G CA -0.350 44.784 45.100 0.058 0.000 0.763 123 G HN 0.286 nan 8.290 nan 0.000 0.547 124 Q N -0.044 119.733 119.800 -0.038 0.000 2.274 124 Q HA 0.314 4.654 4.340 0.001 0.000 0.280 124 Q C 0.800 176.663 176.000 -0.228 0.000 1.047 124 Q CA -0.275 55.418 55.803 -0.183 0.000 0.907 124 Q CB 1.117 29.820 28.738 -0.059 0.000 1.171 124 Q HN 0.106 nan 8.270 nan 0.000 0.381 125 L N 1.657 122.668 121.223 -0.353 0.000 5.359 125 L HA -0.316 4.024 4.340 0.001 0.000 0.419 125 L C 0.278 176.986 176.870 -0.270 0.000 0.881 125 L CA 1.997 56.649 54.840 -0.314 0.000 1.682 125 L CB -1.726 40.201 42.059 -0.221 0.000 1.375 125 L HN 0.592 nan 8.230 nan 0.000 0.618 126 V N -1.922 117.869 119.914 -0.205 0.000 3.295 126 V HA 0.724 4.844 4.120 0.001 0.000 0.308 126 V C 1.064 177.052 176.094 -0.176 0.000 1.068 126 V CA -0.191 62.011 62.300 -0.163 0.000 1.062 126 V CB 1.327 33.086 31.823 -0.106 0.000 1.162 126 V HN 0.613 nan 8.190 nan 0.000 0.456 127 S N 0.597 116.213 115.700 -0.140 0.000 2.624 127 S HA 0.296 4.767 4.470 0.001 0.000 0.263 127 S C 0.929 175.456 174.600 -0.123 0.000 1.287 127 S CA 0.071 58.191 58.200 -0.133 0.000 0.990 127 S CB 1.210 64.348 63.200 -0.104 0.000 0.950 127 S HN 0.844 nan 8.310 nan 0.000 0.561 128 V N 1.872 121.704 119.914 -0.135 0.000 2.233 128 V HA -0.171 3.950 4.120 0.001 0.000 0.247 128 V C 3.053 179.087 176.094 -0.100 0.000 1.050 128 V CA 2.465 64.683 62.300 -0.136 0.000 1.010 128 V CB -1.788 29.924 31.823 -0.185 0.000 0.637 128 V HN 1.050 nan 8.190 nan 0.000 0.444 129 A N -0.905 121.859 122.820 -0.093 0.000 2.032 129 A HA -0.299 4.021 4.320 0.001 0.000 0.221 129 A C 2.106 179.659 177.584 -0.051 0.000 1.165 129 A CA 2.535 54.531 52.037 -0.068 0.000 0.645 129 A CB -0.557 18.406 19.000 -0.062 0.000 0.807 129 A HN 0.509 nan 8.150 nan 0.000 0.453 130 M N -0.046 119.519 119.600 -0.057 0.000 2.134 130 M HA 0.147 4.627 4.480 0.001 0.000 0.262 130 M C 2.206 178.487 176.300 -0.033 0.000 1.076 130 M CA 1.582 56.854 55.300 -0.046 0.000 1.143 130 M CB -0.949 31.616 32.600 -0.059 0.000 1.346 130 M HN 0.334 nan 8.290 nan 0.000 0.421 131 A N 0.104 122.902 122.820 -0.037 0.000 1.917 131 A HA -0.047 4.273 4.320 0.001 0.000 0.219 131 A C 2.385 179.975 177.584 0.011 0.000 1.182 131 A CA 2.439 54.470 52.037 -0.011 0.000 0.633 131 A CB -1.543 17.452 19.000 -0.007 0.000 0.819 131 A HN 0.663 nan 8.150 nan 0.000 0.448 132 A N -0.187 122.632 122.820 -0.001 0.000 1.851 132 A HA -0.213 4.107 4.320 0.001 0.000 0.216 132 A C 2.102 179.698 177.584 0.020 0.000 1.195 132 A CA 2.467 54.512 52.037 0.014 0.000 0.622 132 A CB -0.577 18.418 19.000 -0.008 0.000 0.831 132 A HN 0.473 nan 8.150 nan 0.000 0.444 133 K N -0.264 120.138 120.400 0.003 0.000 2.063 133 K HA -0.103 4.217 4.320 0.001 0.000 0.208 133 K C 1.918 178.525 176.600 0.012 0.000 1.048 133 K CA 1.663 57.953 56.287 0.004 0.000 0.928 133 K CB -0.489 32.007 32.500 -0.007 0.000 0.713 133 K HN 0.491 nan 8.250 nan 0.000 0.442 134 L N -0.067 121.162 121.223 0.010 0.000 2.046 134 L HA -0.183 4.157 4.340 0.001 0.000 0.208 134 L C 1.794 178.680 176.870 0.027 0.000 1.077 134 L CA 1.894 56.742 54.840 0.014 0.000 0.747 134 L CB -0.545 41.519 42.059 0.007 0.000 0.896 134 L HN 0.235 nan 8.230 nan 0.000 0.432 135 T N 0.079 114.659 114.554 0.043 0.000 2.833 135 T HA -0.104 4.246 4.350 0.001 0.000 0.269 135 T C 1.852 176.581 174.700 0.049 0.000 1.054 135 T CA 1.135 63.275 62.100 0.067 0.000 1.135 135 T CB -0.243 68.704 68.868 0.133 0.000 0.869 135 T HN 0.572 nan 8.240 nan 0.000 0.466 136 A N 1.595 124.444 122.820 0.049 0.000 1.972 136 A HA -0.100 4.221 4.320 0.001 0.000 0.219 136 A C 2.341 179.940 177.584 0.023 0.000 1.169 136 A CA 1.253 53.314 52.037 0.041 0.000 0.635 136 A CB -0.382 18.640 19.000 0.037 0.000 0.810 136 A HN 0.435 nan 8.150 nan 0.000 0.446 137 R N -0.758 119.756 120.500 0.024 0.000 2.066 137 R HA -0.054 4.286 4.340 0.001 0.000 0.232 137 R C 2.030 178.359 176.300 0.048 0.000 1.131 137 R CA 1.392 57.509 56.100 0.028 0.000 0.955 137 R CB -0.627 29.691 30.300 0.030 0.000 0.851 137 R HN 0.358 nan 8.270 nan 0.000 0.432 138 V N 1.363 121.304 119.914 0.044 0.000 2.287 138 V HA -0.288 3.832 4.120 0.001 0.000 0.248 138 V C 2.478 178.592 176.094 0.034 0.000 1.053 138 V CA 2.083 64.424 62.300 0.069 0.000 1.027 138 V CB -0.816 30.974 31.823 -0.055 0.000 0.646 138 V HN 0.439 nan 8.190 nan 0.000 0.447 139 A N -0.054 122.712 122.820 -0.091 0.000 1.902 139 A HA -0.309 4.011 4.320 0.001 0.000 0.217 139 A C 2.215 179.788 177.584 -0.018 0.000 1.181 139 A CA 2.231 54.187 52.037 -0.136 0.000 0.623 139 A CB -0.577 18.367 19.000 -0.093 0.000 0.818 139 A HN 0.605 nan 8.150 nan 0.000 0.443 140 Q N -0.573 119.231 119.800 0.006 0.000 2.084 140 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 140 Q C 1.773 177.762 176.000 -0.018 0.000 0.978 140 Q CA 2.030 57.836 55.803 0.005 0.000 0.844 140 Q CB -0.493 28.247 28.738 0.003 0.000 0.898 140 Q HN 0.475 nan 8.270 nan 0.000 0.426 141 L N -0.950 120.264 121.223 -0.015 0.000 2.131 141 L HA 0.049 4.389 4.340 0.001 0.000 0.206 141 L C 1.027 177.706 176.870 -0.319 0.000 1.087 141 L CA 1.621 56.361 54.840 -0.166 0.000 0.767 141 L CB -0.166 41.772 42.059 -0.202 0.000 0.917 141 L HN 0.365 nan 8.230 nan 0.000 0.441 142 Y N -1.011 119.258 120.300 -0.051 0.000 2.531 142 Y HA 0.465 5.016 4.550 0.001 0.000 0.249 142 Y C 1.290 177.165 175.900 -0.042 0.000 1.168 142 Y CA -0.239 57.836 58.100 -0.042 0.000 1.226 142 Y CB -0.052 38.380 38.460 -0.046 0.000 1.177 142 Y HN 0.104 nan 8.280 nan 0.000 0.527 143 G N 0.283 109.124 108.800 0.068 0.000 2.476 143 G HA2 0.348 4.309 3.960 0.001 0.000 0.286 143 G HA3 0.348 4.309 3.960 0.001 0.000 0.286 143 G C -0.963 173.970 174.900 0.055 0.000 1.177 143 G CA -0.357 44.774 45.100 0.051 0.000 0.870 143 G HN 0.040 nan 8.290 nan 0.000 0.528 144 E N 0.299 120.542 120.200 0.072 0.000 2.081 144 E HA 0.261 4.611 4.350 0.001 0.000 0.281 144 E C 0.401 177.049 176.600 0.079 0.000 0.986 144 E CA -0.272 56.168 56.400 0.067 0.000 0.796 144 E CB 0.450 30.192 29.700 0.070 0.000 1.085 144 E HN 0.355 nan 8.360 nan 0.000 0.398 145 R N 3.185 123.728 120.500 0.071 0.000 2.491 145 R HA 0.243 4.583 4.340 0.001 0.000 0.283 145 R C 0.021 176.385 176.300 0.106 0.000 1.072 145 R CA -0.321 55.833 56.100 0.090 0.000 1.048 145 R CB 0.466 30.808 30.300 0.070 0.000 0.983 145 R HN 0.417 nan 8.270 nan 0.000 0.450 146 L N 2.463 123.774 121.223 0.146 0.000 2.417 146 L HA 0.054 4.394 4.340 0.001 0.000 0.268 146 L C 0.760 177.729 176.870 0.166 0.000 1.158 146 L CA -0.197 54.743 54.840 0.166 0.000 0.819 146 L CB 0.700 42.892 42.059 0.221 0.000 1.112 146 L HN 0.635 nan 8.230 nan 0.000 0.458 147 D N 0.565 121.053 120.400 0.148 0.000 2.277 147 D HA -0.092 4.548 4.640 0.001 0.000 0.209 147 D C 1.373 177.750 176.300 0.128 0.000 0.970 147 D CA 0.867 54.934 54.000 0.113 0.000 0.874 147 D CB 0.078 40.926 40.800 0.081 0.000 0.982 147 D HN 0.637 nan 8.370 nan 0.000 0.504 148 D N 0.274 120.799 120.400 0.209 0.000 2.117 148 D HA -0.155 4.485 4.640 0.001 0.000 0.197 148 D C 0.220 176.596 176.300 0.126 0.000 0.987 148 D CA 0.845 54.983 54.000 0.230 0.000 0.829 148 D CB -0.535 40.552 40.800 0.478 0.000 0.961 148 D HN 0.250 nan 8.370 nan 0.000 0.460 149 F N -0.524 119.492 119.950 0.110 0.000 2.686 149 F HA 0.327 4.854 4.527 0.001 0.000 0.365 149 F C -1.915 173.975 175.800 0.151 0.000 1.196 149 F CA -2.249 55.845 58.000 0.156 0.000 1.198 149 F CB 2.300 41.461 39.000 0.267 0.000 1.454 149 F HN -0.257 nan 8.300 nan 0.000 0.539 150 P HA -0.272 nan 4.420 nan 0.000 0.216 150 P C 1.678 179.042 177.300 0.108 0.000 1.154 150 P CA 1.689 64.865 63.100 0.127 0.000 0.865 150 P CB 0.178 31.913 31.700 0.060 0.000 0.789 151 E N -0.954 119.291 120.200 0.075 0.000 2.171 151 E HA -0.209 4.142 4.350 0.001 0.000 0.197 151 E C 0.318 176.861 176.600 -0.095 0.000 0.997 151 E CA 1.275 57.644 56.400 -0.053 0.000 0.810 151 E CB -1.126 28.481 29.700 -0.155 0.000 0.738 151 E HN 0.285 nan 8.360 nan 0.000 0.467 152 Y N 0.478 120.849 120.300 0.118 0.000 2.326 152 Y HA 0.535 5.085 4.550 0.001 0.000 0.324 152 Y C 0.663 176.611 175.900 0.080 0.000 1.291 152 Y CA -0.731 57.422 58.100 0.089 0.000 1.348 152 Y CB 1.096 39.603 38.460 0.078 0.000 1.294 152 Y HN 0.007 nan 8.280 nan 0.000 0.525 153 I N 0.298 121.037 120.570 0.282 0.000 2.722 153 I HA 0.421 4.592 4.170 0.001 0.000 0.292 153 I C -1.367 174.852 176.117 0.171 0.000 1.267 153 I CA -0.607 60.799 61.300 0.177 0.000 1.036 153 I CB 1.030 39.100 38.000 0.116 0.000 1.281 153 I HN 0.579 nan 8.210 nan 0.000 0.423 154 C N 5.424 124.811 119.300 0.145 0.000 2.657 154 C HA 0.273 4.734 4.460 0.001 0.000 0.404 154 C C 0.356 175.460 174.990 0.190 0.000 1.291 154 C CA -0.203 58.913 59.018 0.164 0.000 2.218 154 C CB 0.026 27.852 27.740 0.143 0.000 2.687 154 C HN 0.625 nan 8.230 nan 0.000 0.634 155 F N 3.389 123.405 119.950 0.110 0.000 2.506 155 F HA 0.286 4.813 4.527 0.000 0.000 0.351 155 F C -1.672 174.220 175.800 0.152 0.000 1.136 155 F CA -1.308 56.764 58.000 0.120 0.000 1.298 155 F CB 0.188 39.254 39.000 0.110 0.000 1.145 155 F HN 0.447 nan 8.300 nan 0.000 0.593 156 P HA 0.014 nan 4.420 nan 0.000 0.266 156 P C -0.856 176.641 177.300 0.328 0.000 1.186 156 P CA 0.151 63.249 63.100 -0.004 0.000 0.767 156 P CB 0.359 31.943 31.700 -0.194 0.000 0.820 157 T N -0.377 114.321 114.554 0.241 0.000 2.944 157 T HA 0.399 4.750 4.350 0.001 0.000 0.284 157 T C -2.081 172.652 174.700 0.056 0.000 1.010 157 T CA -2.126 60.087 62.100 0.187 0.000 1.025 157 T CB 1.149 70.070 68.868 0.089 0.000 1.079 157 T HN 0.086 nan 8.240 nan 0.000 0.516 158 P HA -0.127 nan 4.420 nan 0.000 0.217 158 P C 1.874 179.057 177.300 -0.196 0.000 1.150 158 P CA 0.973 63.734 63.100 -0.565 0.000 0.832 158 P CB 0.043 31.257 31.700 -0.811 0.000 0.787 159 Q N -0.555 119.178 119.800 -0.113 0.000 2.167 159 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 159 Q C 2.097 178.101 176.000 0.007 0.000 0.970 159 Q CA 1.256 57.030 55.803 -0.048 0.000 0.855 159 Q CB -0.803 27.916 28.738 -0.030 0.000 0.911 159 Q HN 0.131 nan 8.270 nan 0.000 0.438 160 R N 1.208 121.734 120.500 0.043 0.000 2.075 160 R HA 0.081 4.422 4.340 0.001 0.000 0.232 160 R C 2.332 178.703 176.300 0.117 0.000 1.126 160 R CA 1.066 57.235 56.100 0.115 0.000 0.963 160 R CB -0.548 29.848 30.300 0.160 0.000 0.858 160 R HN 0.318 nan 8.270 nan 0.000 0.435 161 L N -0.449 120.799 121.223 0.042 0.000 2.109 161 L HA 0.030 4.371 4.340 0.001 0.000 0.207 161 L C 2.284 179.147 176.870 -0.011 0.000 1.086 161 L CA 1.101 55.907 54.840 -0.057 0.000 0.760 161 L CB -0.500 41.588 42.059 0.048 0.000 0.910 161 L HN 0.279 nan 8.230 nan 0.000 0.437 162 A N -0.105 122.717 122.820 0.004 0.000 2.076 162 A HA -0.108 4.212 4.320 0.001 0.000 0.220 162 A C 2.148 179.738 177.584 0.010 0.000 1.160 162 A CA 1.669 53.703 52.037 -0.006 0.000 0.653 162 A CB -0.458 18.518 19.000 -0.041 0.000 0.801 162 A HN 0.407 nan 8.150 nan 0.000 0.455 163 A N -1.187 121.653 122.820 0.032 0.000 2.387 163 A HA 0.663 4.984 4.320 0.001 0.000 0.234 163 A C 1.110 178.748 177.584 0.091 0.000 1.253 163 A CA 0.550 52.618 52.037 0.052 0.000 0.894 163 A CB -0.583 18.450 19.000 0.055 0.000 0.963 163 A HN 0.852 nan 8.150 nan 0.000 0.508 164 A N 0.307 123.185 122.820 0.098 0.000 2.407 164 A HA 0.408 4.728 4.320 0.001 0.000 0.248 164 A C -0.123 177.527 177.584 0.110 0.000 1.082 164 A CA -0.220 51.917 52.037 0.167 0.000 0.785 164 A CB 0.109 19.120 19.000 0.019 0.000 1.020 164 A HN 0.281 nan 8.150 nan 0.000 0.489 165 D N 2.257 122.740 120.400 0.139 0.000 2.317 165 D HA 0.244 4.885 4.640 0.001 0.000 0.252 165 D C -1.621 174.726 176.300 0.079 0.000 1.174 165 D CA -1.775 52.278 54.000 0.088 0.000 0.866 165 D CB 1.151 41.998 40.800 0.079 0.000 1.127 165 D HN 0.105 nan 8.370 nan 0.000 0.467 166 P HA -0.203 nan 4.420 nan 0.000 0.214 166 P C 1.216 178.542 177.300 0.043 0.000 1.169 166 P CA 1.469 64.592 63.100 0.039 0.000 0.908 166 P CB 0.317 32.034 31.700 0.029 0.000 0.791 167 Q N -0.742 119.081 119.800 0.039 0.000 2.077 167 Q HA -0.189 4.151 4.340 0.001 0.000 0.206 167 Q C 2.263 178.291 176.000 0.047 0.000 0.989 167 Q CA 2.296 58.120 55.803 0.035 0.000 0.853 167 Q CB -1.514 27.241 28.738 0.027 0.000 0.907 167 Q HN 0.170 nan 8.270 nan 0.000 0.418 168 A N -0.140 122.719 122.820 0.065 0.000 1.948 168 A HA -0.206 4.114 4.320 0.001 0.000 0.220 168 A C 2.076 179.728 177.584 0.114 0.000 1.177 168 A CA 1.515 53.603 52.037 0.085 0.000 0.636 168 A CB -0.774 18.293 19.000 0.112 0.000 0.815 168 A HN 0.399 nan 8.150 nan 0.000 0.449 169 L N -0.840 120.453 121.223 0.116 0.000 2.027 169 L HA -0.187 4.153 4.340 0.001 0.000 0.206 169 L C 2.634 179.537 176.870 0.055 0.000 1.074 169 L CA 1.896 56.790 54.840 0.090 0.000 0.745 169 L CB -0.409 41.666 42.059 0.027 0.000 0.898 169 L HN 0.501 nan 8.230 nan 0.000 0.433 170 K N 0.658 121.081 120.400 0.040 0.000 2.044 170 K HA -0.240 4.081 4.320 0.001 0.000 0.210 170 K C 2.052 178.667 176.600 0.025 0.000 1.049 170 K CA 1.599 57.901 56.287 0.025 0.000 0.927 170 K CB -0.198 32.314 32.500 0.020 0.000 0.713 170 K HN 0.264 nan 8.250 nan 0.000 0.443 171 A N 1.211 124.049 122.820 0.030 0.000 2.084 171 A HA -0.139 4.181 4.320 0.001 0.000 0.221 171 A C 2.003 179.602 177.584 0.024 0.000 1.161 171 A CA 1.315 53.366 52.037 0.024 0.000 0.653 171 A CB -0.556 18.459 19.000 0.025 0.000 0.802 171 A HN 0.393 nan 8.150 nan 0.000 0.457 172 L N -1.860 119.384 121.223 0.035 0.000 2.395 172 L HA 0.120 4.461 4.340 0.001 0.000 0.218 172 L C 1.419 178.300 176.870 0.018 0.000 1.130 172 L CA 0.734 55.594 54.840 0.034 0.000 0.826 172 L CB -0.152 41.939 42.059 0.055 0.000 0.941 172 L HN 0.614 nan 8.230 nan 0.000 0.451 173 G N 0.756 109.564 108.800 0.013 0.000 2.441 173 G HA2 -0.052 3.908 3.960 0.001 0.000 0.139 173 G HA3 -0.052 3.908 3.960 0.001 0.000 0.139 173 G C -0.335 174.564 174.900 -0.002 0.000 1.067 173 G CA -0.057 45.044 45.100 0.002 0.000 0.766 173 G HN 0.183 nan 8.290 nan 0.000 0.484 174 M N -2.197 117.404 119.600 0.000 0.000 2.578 174 M HA 0.779 5.259 4.480 0.001 0.000 0.276 174 M C -3.217 173.081 176.300 -0.003 0.000 1.245 174 M CA -2.131 53.166 55.300 -0.004 0.000 0.871 174 M CB 1.266 33.866 32.600 0.001 0.000 1.722 174 M HN -0.088 nan 8.290 nan 0.000 0.473 175 P HA 0.151 nan 4.420 nan 0.000 0.272 175 P C 0.347 177.648 177.300 0.001 0.000 1.240 175 P CA -0.586 62.510 63.100 -0.006 0.000 0.791 175 P CB 0.591 32.284 31.700 -0.011 0.000 0.978 176 L N 1.633 122.857 121.223 0.003 0.000 2.056 176 L HA -0.152 4.188 4.340 0.001 0.000 0.207 176 L C 1.866 178.742 176.870 0.009 0.000 1.078 176 L CA 1.974 56.818 54.840 0.007 0.000 0.749 176 L CB -0.866 41.197 42.059 0.007 0.000 0.901 176 L HN 0.172 nan 8.230 nan 0.000 0.433 177 K N -0.355 120.048 120.400 0.005 0.000 2.160 177 K HA -0.245 4.075 4.320 0.001 0.000 0.206 177 K C 2.324 178.932 176.600 0.013 0.000 1.047 177 K CA 1.606 57.897 56.287 0.006 0.000 0.930 177 K CB -0.373 32.128 32.500 0.002 0.000 0.720 177 K HN 0.301 nan 8.250 nan 0.000 0.450 178 R N 0.411 120.918 120.500 0.012 0.000 2.075 178 R HA 0.036 4.377 4.340 0.001 0.000 0.226 178 R C 2.200 178.513 176.300 0.021 0.000 1.114 178 R CA 1.194 57.305 56.100 0.018 0.000 0.972 178 R CB -0.338 29.969 30.300 0.011 0.000 0.869 178 R HN 0.180 nan 8.270 nan 0.000 0.437 179 A N 0.815 123.644 122.820 0.014 0.000 1.940 179 A HA -0.199 4.122 4.320 0.001 0.000 0.219 179 A C 1.813 179.410 177.584 0.020 0.000 1.176 179 A CA 1.745 53.788 52.037 0.011 0.000 0.631 179 A CB -0.431 18.577 19.000 0.014 0.000 0.814 179 A HN 0.489 nan 8.150 nan 0.000 0.446 180 E N -0.320 119.896 120.200 0.028 0.000 2.107 180 E HA -0.019 4.332 4.350 0.001 0.000 0.191 180 E C 2.325 178.966 176.600 0.068 0.000 0.982 180 E CA 0.712 57.136 56.400 0.040 0.000 0.809 180 E CB -0.277 29.439 29.700 0.027 0.000 0.756 180 E HN 0.617 nan 8.360 nan 0.000 0.459 181 A N 1.622 124.480 122.820 0.062 0.000 1.902 181 A HA -0.172 4.148 4.320 0.001 0.000 0.217 181 A C 2.224 179.888 177.584 0.133 0.000 1.181 181 A CA 1.070 53.164 52.037 0.096 0.000 0.623 181 A CB -0.672 18.371 19.000 0.073 0.000 0.818 181 A HN 0.116 nan 8.150 nan 0.000 0.443 182 L N -0.705 120.569 121.223 0.085 0.000 1.994 182 L HA -0.208 4.132 4.340 0.001 0.000 0.208 182 L C 2.554 179.500 176.870 0.126 0.000 1.071 182 L CA 1.544 56.435 54.840 0.084 0.000 0.745 182 L CB -0.601 41.469 42.059 0.018 0.000 0.892 182 L HN 0.375 nan 8.230 nan 0.000 0.431 183 I N -0.829 119.792 120.570 0.085 0.000 2.163 183 I HA -0.374 3.797 4.170 0.001 0.000 0.243 183 I C 2.630 178.798 176.117 0.086 0.000 1.085 183 I CA 1.600 62.943 61.300 0.072 0.000 1.347 183 I CB -0.407 37.620 38.000 0.045 0.000 1.044 183 I HN 0.330 nan 8.210 nan 0.000 0.408 184 H N 0.841 119.927 119.070 0.026 0.000 2.319 184 H HA -0.234 4.322 4.556 0.000 0.000 0.299 184 H C 2.031 177.380 175.328 0.035 0.000 1.092 184 H CA 1.960 58.000 56.048 -0.014 0.000 1.302 184 H CB -0.176 29.556 29.762 -0.049 0.000 1.373 184 H HN 0.170 nan 8.280 nan 0.000 0.497 185 L N 0.367 121.718 121.223 0.212 0.000 2.043 185 L HA -0.174 4.166 4.340 0.001 0.000 0.212 185 L C 2.511 179.553 176.870 0.287 0.000 1.075 185 L CA 2.053 57.069 54.840 0.292 0.000 0.752 185 L CB -1.075 41.165 42.059 0.301 0.000 0.891 185 L HN 0.450 nan 8.230 nan 0.000 0.432 186 A N -0.866 122.132 122.820 0.297 0.000 1.902 186 A HA -0.247 4.073 4.320 0.001 0.000 0.217 186 A C 2.168 179.681 177.584 -0.117 0.000 1.181 186 A CA 2.034 54.112 52.037 0.069 0.000 0.623 186 A CB -0.929 18.121 19.000 0.084 0.000 0.818 186 A HN 0.684 nan 8.150 nan 0.000 0.443 187 N N -0.024 118.609 118.700 -0.112 0.000 2.069 187 N HA -0.163 4.577 4.740 0.001 0.000 0.191 187 N C 2.043 177.448 175.510 -0.175 0.000 1.031 187 N CA 1.152 54.103 53.050 -0.165 0.000 0.852 187 N CB -0.230 38.123 38.487 -0.223 0.000 1.018 187 N HN 0.486 nan 8.380 nan 0.000 0.423 188 A N 1.199 123.889 122.820 -0.217 0.000 1.940 188 A HA -0.089 4.231 4.320 0.001 0.000 0.219 188 A C 2.302 179.892 177.584 0.010 0.000 1.176 188 A CA 1.844 53.817 52.037 -0.106 0.000 0.631 188 A CB -0.679 18.328 19.000 0.012 0.000 0.814 188 A HN 0.403 nan 8.150 nan 0.000 0.446 189 A N -0.465 122.352 122.820 -0.006 0.000 1.930 189 A HA 0.042 4.362 4.320 0.001 0.000 0.217 189 A C 2.159 179.684 177.584 -0.098 0.000 1.175 189 A CA 1.312 53.323 52.037 -0.043 0.000 0.627 189 A CB -0.515 18.337 19.000 -0.246 0.000 0.815 189 A HN 0.464 nan 8.150 nan 0.000 0.443 190 L N -0.088 121.053 121.223 -0.137 0.000 2.046 190 L HA -0.192 4.149 4.340 0.001 0.000 0.208 190 L C 2.265 179.098 176.870 -0.062 0.000 1.077 190 L CA 1.818 56.593 54.840 -0.108 0.000 0.747 190 L CB -0.507 41.486 42.059 -0.110 0.000 0.896 190 L HN 0.695 nan 8.230 nan 0.000 0.432 191 E N -0.301 119.867 120.200 -0.053 0.000 2.403 191 E HA 0.148 4.499 4.350 0.001 0.000 0.188 191 E C 1.140 177.739 176.600 -0.002 0.000 1.056 191 E CA 0.482 56.864 56.400 -0.030 0.000 0.892 191 E CB 0.206 29.882 29.700 -0.040 0.000 1.049 191 E HN 0.358 nan 8.360 nan 0.000 0.465 192 G N 1.035 109.842 108.800 0.012 0.000 2.155 192 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 192 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 192 G C 0.871 175.815 174.900 0.074 0.000 0.983 192 G CA 0.758 45.883 45.100 0.041 0.000 0.676 192 G HN 0.371 nan 8.290 nan 0.000 0.528 193 T N -0.587 114.021 114.554 0.091 0.000 3.081 193 T HA 0.234 4.584 4.350 0.001 0.000 0.255 193 T C 0.861 175.712 174.700 0.251 0.000 1.113 193 T CA 0.915 63.108 62.100 0.154 0.000 1.082 193 T CB 0.260 69.212 68.868 0.139 0.000 0.939 193 T HN 0.429 nan 8.240 nan 0.000 0.506 194 L N 3.516 124.882 121.223 0.237 0.000 2.270 194 L HA 0.418 4.759 4.340 0.001 0.000 0.286 194 L C -2.697 174.350 176.870 0.294 0.000 1.059 194 L CA -2.723 52.278 54.840 0.267 0.000 0.839 194 L CB 0.450 42.660 42.059 0.251 0.000 1.221 194 L HN -0.222 nan 8.230 nan 0.000 0.431 195 P HA 0.003 nan 4.420 nan 0.000 0.256 195 P C 0.432 178.018 177.300 0.477 0.000 1.173 195 P CA 0.329 63.611 63.100 0.302 0.000 0.768 195 P CB 0.375 32.185 31.700 0.184 0.000 0.758 196 M N 0.850 120.613 119.600 0.272 0.000 2.514 196 M HA 0.046 4.527 4.480 0.001 0.000 0.258 196 M C 0.966 177.397 176.300 0.218 0.000 1.119 196 M CA 0.976 56.444 55.300 0.280 0.000 1.111 196 M CB -0.533 32.172 32.600 0.175 0.000 1.390 196 M HN 0.282 nan 8.290 nan 0.000 0.475 197 T N -0.209 114.382 114.554 0.063 0.000 2.906 197 T HA 0.509 4.859 4.350 0.001 0.000 0.295 197 T C -0.579 173.890 174.700 -0.386 0.000 1.075 197 T CA -0.715 61.355 62.100 -0.050 0.000 1.005 197 T CB 1.772 70.607 68.868 -0.053 0.000 1.136 197 T HN 0.132 nan 8.240 nan 0.000 0.498 198 I N 5.250 125.603 120.570 -0.362 0.000 2.741 198 I HA 0.215 4.385 4.170 0.001 0.000 0.288 198 I C -1.685 174.101 176.117 -0.553 0.000 1.192 198 I CA -1.284 59.657 61.300 -0.597 0.000 1.426 198 I CB 0.878 38.752 38.000 -0.211 0.000 1.367 198 I HN 0.534 nan 8.210 nan 0.000 0.563 199 P HA 0.199 nan 4.420 nan 0.000 0.278 199 P C 0.369 177.496 177.300 -0.288 0.000 1.258 199 P CA -0.465 62.355 63.100 -0.468 0.000 0.811 199 P CB 1.108 32.480 31.700 -0.546 0.000 1.063 200 G N 0.287 108.974 108.800 -0.187 0.000 2.422 200 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 200 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 200 G C 0.382 175.218 174.900 -0.106 0.000 1.146 200 G CA 0.639 45.665 45.100 -0.124 0.000 0.769 200 G HN 0.568 nan 8.290 nan 0.000 0.547 201 D N 0.099 120.434 120.400 -0.109 0.000 2.460 201 D HA 0.348 4.988 4.640 0.001 0.000 0.268 201 D C 1.539 177.801 176.300 -0.064 0.000 1.153 201 D CA -0.548 53.410 54.000 -0.069 0.000 0.929 201 D CB 1.054 41.827 40.800 -0.045 0.000 1.015 201 D HN -0.072 nan 8.370 nan 0.000 0.502 202 V N 2.981 122.862 119.914 -0.054 0.000 2.324 202 V HA -0.296 3.825 4.120 0.001 0.000 0.250 202 V C 1.917 178.071 176.094 0.100 0.000 1.060 202 V CA 1.845 64.162 62.300 0.027 0.000 1.042 202 V CB -0.313 31.552 31.823 0.070 0.000 0.650 202 V HN 0.426 nan 8.190 nan 0.000 0.450 203 E N -0.391 119.840 120.200 0.052 0.000 2.038 203 E HA -0.238 4.112 4.350 0.001 0.000 0.195 203 E C 2.271 178.909 176.600 0.064 0.000 1.000 203 E CA 1.252 57.685 56.400 0.055 0.000 0.803 203 E CB -0.508 29.208 29.700 0.027 0.000 0.750 203 E HN 0.433 nan 8.360 nan 0.000 0.448 204 Q N 0.080 119.905 119.800 0.040 0.000 2.061 204 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 204 Q C 2.189 178.231 176.000 0.071 0.000 0.984 204 Q CA 1.828 57.656 55.803 0.041 0.000 0.846 204 Q CB -0.473 28.275 28.738 0.017 0.000 0.902 204 Q HN 0.315 nan 8.270 nan 0.000 0.421 205 A N 0.229 123.098 122.820 0.081 0.000 1.933 205 A HA -0.166 4.155 4.320 0.001 0.000 0.218 205 A C 2.178 179.920 177.584 0.263 0.000 1.175 205 A CA 1.605 53.738 52.037 0.159 0.000 0.628 205 A CB -0.492 18.545 19.000 0.061 0.000 0.814 205 A HN 0.393 nan 8.150 nan 0.000 0.444 206 M N -0.962 118.790 119.600 0.253 0.000 2.175 206 M HA -0.132 4.348 4.480 0.001 0.000 0.264 206 M C 2.273 178.617 176.300 0.074 0.000 1.063 206 M CA 1.862 57.257 55.300 0.158 0.000 1.119 206 M CB -0.303 32.374 32.600 0.128 0.000 1.377 206 M HN 0.528 nan 8.290 nan 0.000 0.415 207 K N 0.178 120.625 120.400 0.078 0.000 2.002 207 K HA -0.145 4.175 4.320 0.001 0.000 0.209 207 K C 1.726 178.366 176.600 0.066 0.000 1.048 207 K CA 1.997 58.320 56.287 0.061 0.000 0.930 207 K CB -0.107 32.428 32.500 0.058 0.000 0.714 207 K HN 0.200 nan 8.250 nan 0.000 0.438 208 T N 2.300 116.903 114.554 0.082 0.000 2.720 208 T HA -0.155 4.195 4.350 0.001 0.000 0.268 208 T C 1.805 176.551 174.700 0.077 0.000 1.037 208 T CA 1.393 63.561 62.100 0.114 0.000 1.144 208 T CB -0.206 68.742 68.868 0.134 0.000 0.864 208 T HN 0.182 nan 8.240 nan 0.000 0.444 209 L N 0.838 122.008 121.223 -0.089 0.000 2.081 209 L HA -0.193 4.147 4.340 0.001 0.000 0.212 209 L C 2.750 179.499 176.870 -0.203 0.000 1.080 209 L CA 1.512 56.088 54.840 -0.440 0.000 0.754 209 L CB -0.601 41.233 42.059 -0.375 0.000 0.893 209 L HN 0.410 nan 8.230 nan 0.000 0.433 210 Q N -0.954 118.830 119.800 -0.026 0.000 2.500 210 Q HA -0.143 4.197 4.340 0.001 0.000 0.213 210 Q C 1.756 177.822 176.000 0.110 0.000 0.974 210 Q CA 1.576 57.403 55.803 0.040 0.000 0.918 210 Q CB -0.087 28.676 28.738 0.042 0.000 0.980 210 Q HN 0.612 nan 8.270 nan 0.000 0.505 211 T N -2.641 112.031 114.554 0.197 0.000 3.129 211 T HA 0.089 4.440 4.350 0.001 0.000 0.251 211 T C 0.155 175.008 174.700 0.254 0.000 1.117 211 T CA -0.285 61.935 62.100 0.200 0.000 1.034 211 T CB -0.031 68.952 68.868 0.192 0.000 0.968 211 T HN -0.116 nan 8.240 nan 0.000 0.526 212 F N 3.889 123.810 119.950 -0.047 0.000 2.427 212 F HA 0.407 4.934 4.527 0.000 0.000 0.352 212 F C -1.988 173.697 175.800 -0.193 0.000 1.100 212 F CA -3.444 54.472 58.000 -0.140 0.000 1.191 212 F CB 0.636 39.631 39.000 -0.008 0.000 1.128 212 F HN -0.019 nan 8.300 nan 0.000 0.533 213 P HA 0.123 nan 4.420 nan 0.000 0.263 213 P C 0.653 177.944 177.300 -0.014 0.000 1.195 213 P CA 0.750 63.768 63.100 -0.137 0.000 0.762 213 P CB 0.758 32.317 31.700 -0.234 0.000 0.799 214 G N 3.028 111.839 108.800 0.018 0.000 2.175 214 G HA2 -0.213 3.747 3.960 0.001 0.000 0.244 214 G HA3 -0.213 3.747 3.960 0.001 0.000 0.244 214 G C 0.008 174.950 174.900 0.069 0.000 0.982 214 G CA -0.270 44.857 45.100 0.044 0.000 0.641 214 G HN 0.532 nan 8.290 nan 0.000 0.527 215 I N 1.741 122.357 120.570 0.078 0.000 2.382 215 I HA 0.583 4.754 4.170 0.001 0.000 0.285 215 I C 0.981 177.138 176.117 0.068 0.000 1.007 215 I CA -0.307 61.034 61.300 0.069 0.000 1.142 215 I CB 1.401 39.414 38.000 0.022 0.000 1.289 215 I HN 0.160 nan 8.210 nan 0.000 0.453 216 G N 4.280 113.137 108.800 0.095 0.000 2.753 216 G HA2 0.324 4.284 3.960 0.001 0.000 0.285 216 G HA3 0.324 4.284 3.960 0.001 0.000 0.285 216 G C 0.609 175.573 174.900 0.106 0.000 1.344 216 G CA -0.525 44.635 45.100 0.099 0.000 1.050 216 G HN 0.640 nan 8.290 nan 0.000 0.532 217 R N -1.454 119.113 120.500 0.111 0.000 2.091 217 R HA -0.129 4.211 4.340 0.001 0.000 0.238 217 R C 2.141 178.510 176.300 0.116 0.000 1.136 217 R CA 1.907 58.064 56.100 0.096 0.000 0.959 217 R CB -0.368 29.989 30.300 0.094 0.000 0.856 217 R HN 0.643 nan 8.270 nan 0.000 0.437 218 W N 1.161 122.485 121.300 0.040 0.000 2.338 218 W HA -0.190 4.471 4.660 0.000 0.000 0.304 218 W C 1.823 178.392 176.519 0.084 0.000 1.212 218 W CA 2.341 59.718 57.345 0.053 0.000 1.264 218 W CB -0.422 29.062 29.460 0.040 0.000 1.142 218 W HN 0.027 nan 8.180 nan 0.000 0.512 219 T N 0.442 115.122 114.554 0.210 0.000 2.777 219 T HA -0.150 4.200 4.350 0.001 0.000 0.266 219 T C 1.979 176.624 174.700 -0.091 0.000 1.040 219 T CA 1.832 63.968 62.100 0.060 0.000 1.141 219 T CB -0.991 67.997 68.868 0.199 0.000 0.868 219 T HN 0.259 nan 8.240 nan 0.000 0.444 220 A N 2.338 125.115 122.820 -0.071 0.000 1.858 220 A HA -0.181 4.139 4.320 0.001 0.000 0.216 220 A C 2.183 179.678 177.584 -0.147 0.000 1.190 220 A CA 1.905 53.878 52.037 -0.105 0.000 0.617 220 A CB -1.014 17.950 19.000 -0.061 0.000 0.827 220 A HN 0.604 nan 8.150 nan 0.000 0.443 221 N N -1.918 116.686 118.700 -0.161 0.000 2.036 221 N HA -0.240 4.500 4.740 0.001 0.000 0.195 221 N C 1.830 177.168 175.510 -0.286 0.000 1.037 221 N CA 1.802 54.734 53.050 -0.196 0.000 0.855 221 N CB -0.339 38.032 38.487 -0.194 0.000 1.033 221 N HN 0.582 nan 8.380 nan 0.000 0.423 222 Y N 0.928 120.883 120.300 -0.575 0.000 2.181 222 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 222 Y C 2.132 177.791 175.900 -0.402 0.000 1.146 222 Y CA 1.149 58.899 58.100 -0.584 0.000 1.164 222 Y CB -0.602 37.258 38.460 -1.001 0.000 0.982 222 Y HN 0.041 nan 8.280 nan 0.000 0.515 223 F N 0.379 120.019 119.950 -0.516 0.000 2.095 223 F HA -0.176 4.352 4.527 0.001 0.000 0.298 223 F C 2.344 177.671 175.800 -0.788 0.000 1.104 223 F CA 1.771 59.398 58.000 -0.623 0.000 1.232 223 F CB -0.969 37.680 39.000 -0.585 0.000 0.987 223 F HN 0.041 nan 8.300 nan 0.000 0.475 224 A N 0.544 122.879 122.820 -0.807 0.000 1.908 224 A HA -0.185 4.135 4.320 0.001 0.000 0.218 224 A C 2.303 179.604 177.584 -0.472 0.000 1.181 224 A CA 1.809 53.402 52.037 -0.739 0.000 0.627 224 A CB -1.328 17.540 19.000 -0.221 0.000 0.818 224 A HN 0.587 nan 8.150 nan 0.000 0.445 225 L N -1.065 119.887 121.223 -0.452 0.000 1.994 225 L HA -0.174 4.167 4.340 0.001 0.000 0.208 225 L C 2.682 179.276 176.870 -0.461 0.000 1.071 225 L CA 1.689 56.293 54.840 -0.394 0.000 0.745 225 L CB -0.187 41.645 42.059 -0.379 0.000 0.892 225 L HN 0.286 nan 8.230 nan 0.000 0.431 226 R N -0.918 119.200 120.500 -0.637 0.000 2.128 226 R HA 0.092 4.432 4.340 0.001 0.000 0.211 226 R C 2.115 178.074 176.300 -0.568 0.000 1.067 226 R CA 0.920 56.677 56.100 -0.571 0.000 1.010 226 R CB -0.576 29.340 30.300 -0.640 0.000 0.922 226 R HN 0.502 nan 8.270 nan 0.000 0.457 227 G N -0.075 108.198 108.800 -0.878 0.000 2.421 227 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 227 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 227 G C 0.701 175.243 174.900 -0.597 0.000 1.143 227 G CA 0.198 44.693 45.100 -1.009 0.000 0.784 227 G HN 0.271 nan 8.290 nan 0.000 0.541 228 W N -0.623 120.332 121.300 -0.576 0.000 2.998 228 W HA 0.347 5.007 4.660 0.000 0.000 0.336 228 W C 0.754 177.116 176.519 -0.262 0.000 1.112 228 W CA -0.470 56.670 57.345 -0.342 0.000 1.682 228 W CB -0.149 29.144 29.460 -0.278 0.000 1.065 228 W HN 0.251 nan 8.180 nan 0.000 0.570 229 Q N -0.612 119.115 119.800 -0.122 0.000 2.475 229 Q HA -0.160 4.180 4.340 0.001 0.000 0.280 229 Q C 0.272 176.224 176.000 -0.080 0.000 1.234 229 Q CA 0.983 56.701 55.803 -0.143 0.000 0.873 229 Q CB -2.180 26.491 28.738 -0.112 0.000 1.256 229 Q HN 0.148 nan 8.270 nan 0.000 0.475 230 A N 0.561 123.354 122.820 -0.045 0.000 2.492 230 A HA 0.225 4.545 4.320 0.001 0.000 0.254 230 A C 0.997 178.544 177.584 -0.061 0.000 1.091 230 A CA -0.047 51.990 52.037 -0.001 0.000 0.768 230 A CB 0.435 19.471 19.000 0.061 0.000 1.028 230 A HN 0.170 nan 8.150 nan 0.000 0.498 231 K N 1.378 121.780 120.400 0.003 0.000 2.418 231 K HA 0.001 4.322 4.320 0.001 0.000 0.195 231 K C -0.120 176.528 176.600 0.080 0.000 1.035 231 K CA 0.701 57.014 56.287 0.044 0.000 1.003 231 K CB 0.205 32.938 32.500 0.389 0.000 0.793 231 K HN 0.734 nan 8.250 nan 0.000 0.494 232 D N 0.964 121.377 120.400 0.022 0.000 2.891 232 D HA 0.045 4.685 4.640 0.001 0.000 0.312 232 D C -0.961 175.362 176.300 0.037 0.000 1.354 232 D CA -0.308 53.705 54.000 0.022 0.000 0.838 232 D CB 0.324 41.087 40.800 -0.061 0.000 1.117 232 D HN -0.117 nan 8.370 nan 0.000 0.473 233 V N -1.799 118.132 119.914 0.028 0.000 2.715 233 V HA 0.746 4.866 4.120 0.001 0.000 0.310 233 V C -0.829 175.314 176.094 0.081 0.000 1.054 233 V CA -0.855 61.465 62.300 0.035 0.000 0.928 233 V CB 1.758 33.561 31.823 -0.035 0.000 1.007 233 V HN -0.031 nan 8.190 nan 0.000 0.437 234 F N 3.386 123.293 119.950 -0.072 0.000 2.598 234 F HA 0.826 5.353 4.527 0.000 0.000 0.327 234 F C -0.667 175.070 175.800 -0.106 0.000 1.057 234 F CA -1.211 56.736 58.000 -0.089 0.000 0.957 234 F CB 2.302 41.294 39.000 -0.013 0.000 1.278 234 F HN 0.479 nan 8.300 nan 0.000 0.484 235 L N 5.982 126.903 121.223 -0.503 0.000 2.506 235 L HA 0.381 4.721 4.340 0.001 0.000 0.247 235 L C -1.795 175.052 176.870 -0.038 0.000 1.141 235 L CA -1.274 53.428 54.840 -0.230 0.000 0.973 235 L CB 0.864 42.753 42.059 -0.284 0.000 1.319 235 L HN 0.349 nan 8.230 nan 0.000 0.455 236 P HA -0.091 nan 4.420 nan 0.000 0.230 236 P C 0.099 177.496 177.300 0.162 0.000 1.158 236 P CA 0.992 64.192 63.100 0.166 0.000 0.769 236 P CB 0.504 32.290 31.700 0.143 0.000 0.807 237 D N -0.404 120.128 120.400 0.221 0.000 2.349 237 D HA 0.028 4.669 4.640 0.001 0.000 0.214 237 D C 0.250 176.742 176.300 0.319 0.000 1.063 237 D CA 0.136 54.290 54.000 0.257 0.000 0.847 237 D CB -0.002 40.968 40.800 0.283 0.000 0.933 237 D HN 0.232 nan 8.370 nan 0.000 0.513 238 D N -0.210 120.431 120.400 0.403 0.000 2.389 238 D HA -0.093 4.547 4.640 0.001 0.000 0.247 238 D C 1.217 177.698 176.300 0.302 0.000 1.128 238 D CA -0.294 53.961 54.000 0.426 0.000 0.884 238 D CB 0.915 42.082 40.800 0.612 0.000 1.194 238 D HN -0.144 nan 8.370 nan 0.000 0.441 239 Y N 3.788 124.114 120.300 0.043 0.000 2.040 239 Y HA -0.238 4.312 4.550 0.000 0.000 0.275 239 Y C 1.657 177.612 175.900 0.092 0.000 1.171 239 Y CA 1.799 59.905 58.100 0.010 0.000 1.123 239 Y CB -0.621 37.784 38.460 -0.093 0.000 0.963 239 Y HN 0.555 nan 8.280 nan 0.000 0.493 240 L N -0.103 121.204 121.223 0.140 0.000 2.056 240 L HA -0.165 4.175 4.340 0.001 0.000 0.207 240 L C 2.205 179.199 176.870 0.206 0.000 1.078 240 L CA 1.474 56.347 54.840 0.054 0.000 0.749 240 L CB -0.956 41.158 42.059 0.091 0.000 0.901 240 L HN 0.298 nan 8.230 nan 0.000 0.433 241 I N -0.134 120.647 120.570 0.351 0.000 2.264 241 I HA -0.299 3.871 4.170 0.001 0.000 0.248 241 I C 2.406 178.778 176.117 0.425 0.000 1.111 241 I CA 1.353 62.885 61.300 0.387 0.000 1.382 241 I CB -1.096 37.062 38.000 0.264 0.000 1.060 241 I HN 0.375 nan 8.210 nan 0.000 0.418 242 K N 0.270 120.832 120.400 0.270 0.000 2.097 242 K HA -0.192 4.128 4.320 0.001 0.000 0.206 242 K C 2.046 178.758 176.600 0.186 0.000 1.049 242 K CA 1.157 57.578 56.287 0.223 0.000 0.933 242 K CB -0.120 32.465 32.500 0.141 0.000 0.717 242 K HN 0.474 nan 8.250 nan 0.000 0.442 243 Q N 0.033 119.888 119.800 0.092 0.000 2.172 243 Q HA -0.040 4.300 4.340 0.001 0.000 0.200 243 Q C 2.024 178.081 176.000 0.096 0.000 0.964 243 Q CA 0.742 56.564 55.803 0.032 0.000 0.855 243 Q CB 0.119 28.807 28.738 -0.083 0.000 0.918 243 Q HN 0.166 nan 8.270 nan 0.000 0.444 244 R N -0.072 120.535 120.500 0.178 0.000 2.148 244 R HA -0.033 4.308 4.340 0.001 0.000 0.227 244 R C 0.240 176.533 176.300 -0.012 0.000 1.103 244 R CA 0.809 56.999 56.100 0.150 0.000 0.983 244 R CB 0.079 30.495 30.300 0.194 0.000 0.874 244 R HN 0.175 nan 8.270 nan 0.000 0.451 245 F N 1.359 121.432 119.950 0.204 0.000 2.438 245 F HA 0.346 4.873 4.527 0.001 0.000 0.315 245 F C -2.104 173.737 175.800 0.068 0.000 1.258 245 F CA -3.012 55.067 58.000 0.132 0.000 1.180 245 F CB 0.723 39.802 39.000 0.132 0.000 1.412 245 F HN -0.265 nan 8.300 nan 0.000 0.544 246 P HA 0.003 nan 4.420 nan 0.000 0.257 246 P C 0.984 178.339 177.300 0.093 0.000 1.162 246 P CA 1.184 64.335 63.100 0.086 0.000 0.762 246 P CB 0.392 32.109 31.700 0.029 0.000 0.753 247 G N 2.494 111.345 108.800 0.084 0.000 2.187 247 G HA2 -0.305 3.655 3.960 0.001 0.000 0.261 247 G HA3 -0.305 3.655 3.960 0.001 0.000 0.261 247 G C 0.095 175.045 174.900 0.084 0.000 1.000 247 G CA -0.024 45.120 45.100 0.072 0.000 0.718 247 G HN 0.461 nan 8.290 nan 0.000 0.519 248 M N 1.147 120.816 119.600 0.116 0.000 2.363 248 M HA 0.426 4.907 4.480 0.001 0.000 0.343 248 M C 1.075 177.422 176.300 0.078 0.000 1.165 248 M CA -0.251 55.111 55.300 0.103 0.000 1.046 248 M CB 1.561 34.246 32.600 0.140 0.000 1.648 248 M HN 0.329 nan 8.290 nan 0.000 0.452 249 T N -0.982 113.605 114.554 0.055 0.000 2.849 249 T HA 0.292 4.642 4.350 0.001 0.000 0.284 249 T C -2.205 172.514 174.700 0.030 0.000 1.004 249 T CA -1.586 60.541 62.100 0.045 0.000 1.021 249 T CB 0.727 69.617 68.868 0.038 0.000 1.013 249 T HN 0.353 nan 8.240 nan 0.000 0.527 250 P HA -0.128 nan 4.420 nan 0.000 0.216 250 P C 1.710 179.016 177.300 0.010 0.000 1.154 250 P CA 1.794 64.914 63.100 0.033 0.000 0.865 250 P CB -0.316 31.418 31.700 0.057 0.000 0.789 251 A N -0.565 122.263 122.820 0.014 0.000 1.933 251 A HA -0.279 4.041 4.320 0.001 0.000 0.218 251 A C 2.208 179.786 177.584 -0.009 0.000 1.175 251 A CA 1.732 53.772 52.037 0.005 0.000 0.628 251 A CB -1.263 17.743 19.000 0.011 0.000 0.814 251 A HN 0.239 nan 8.150 nan 0.000 0.444 252 Q N -0.547 119.252 119.800 -0.002 0.000 2.079 252 Q HA -0.054 4.287 4.340 0.001 0.000 0.200 252 Q C 2.052 178.035 176.000 -0.027 0.000 0.974 252 Q CA 1.412 57.220 55.803 0.009 0.000 0.840 252 Q CB -0.312 28.448 28.738 0.037 0.000 0.898 252 Q HN 0.737 nan 8.270 nan 0.000 0.430 253 I N 0.523 121.022 120.570 -0.118 0.000 2.179 253 I HA -0.295 3.876 4.170 0.001 0.000 0.242 253 I C 2.663 178.613 176.117 -0.278 0.000 1.088 253 I CA 1.200 62.277 61.300 -0.372 0.000 1.357 253 I CB -0.310 37.427 38.000 -0.437 0.000 1.051 253 I HN 0.162 nan 8.210 nan 0.000 0.409 254 R N 0.888 121.308 120.500 -0.134 0.000 2.092 254 R HA -0.133 4.208 4.340 0.001 0.000 0.231 254 R C 2.522 178.754 176.300 -0.115 0.000 1.119 254 R CA 1.121 57.158 56.100 -0.105 0.000 0.970 254 R CB -0.093 30.192 30.300 -0.025 0.000 0.864 254 R HN 0.229 nan 8.270 nan 0.000 0.440 255 R N -0.609 119.847 120.500 -0.074 0.000 2.073 255 R HA -0.183 4.158 4.340 0.001 0.000 0.234 255 R C 2.099 178.330 176.300 -0.114 0.000 1.134 255 R CA 1.678 57.733 56.100 -0.076 0.000 0.952 255 R CB -0.553 29.724 30.300 -0.039 0.000 0.850 255 R HN 0.300 nan 8.270 nan 0.000 0.433 256 Y N 0.930 121.100 120.300 -0.217 0.000 2.145 256 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 256 Y C 2.132 177.735 175.900 -0.496 0.000 1.145 256 Y CA 1.528 59.472 58.100 -0.260 0.000 1.148 256 Y CB -0.423 37.976 38.460 -0.102 0.000 0.981 256 Y HN 0.094 nan 8.280 nan 0.000 0.507 257 A N 0.245 122.906 122.820 -0.266 0.000 2.125 257 A HA -0.177 4.143 4.320 0.001 0.000 0.219 257 A C 1.947 179.325 177.584 -0.345 0.000 1.156 257 A CA 1.565 53.322 52.037 -0.466 0.000 0.671 257 A CB -0.678 17.771 19.000 -0.918 0.000 0.794 257 A HN 0.676 nan 8.150 nan 0.000 0.459 258 E N 0.059 120.078 120.200 -0.303 0.000 2.267 258 E HA -0.241 4.110 4.350 0.001 0.000 0.197 258 E C 1.987 178.428 176.600 -0.266 0.000 0.998 258 E CA 1.186 57.455 56.400 -0.218 0.000 0.830 258 E CB -0.291 29.299 29.700 -0.183 0.000 0.751 258 E HN 0.883 nan 8.360 nan 0.000 0.491 259 R N 0.388 120.592 120.500 -0.494 0.000 2.285 259 R HA -0.088 4.252 4.340 0.001 0.000 0.213 259 R C 1.014 177.095 176.300 -0.364 0.000 1.068 259 R CA 0.790 56.572 56.100 -0.529 0.000 1.004 259 R CB -0.085 29.722 30.300 -0.821 0.000 0.873 259 R HN 0.209 nan 8.270 nan 0.000 0.467 260 W N 2.037 123.312 121.300 -0.042 0.000 3.127 260 W HA 0.309 4.970 4.660 0.001 0.000 0.344 260 W C 0.182 176.706 176.519 0.009 0.000 1.151 260 W CA -1.155 56.203 57.345 0.021 0.000 1.765 260 W CB -0.068 29.428 29.460 0.060 0.000 1.085 260 W HN 0.013 nan 8.180 nan 0.000 0.596 261 K N 3.479 123.936 120.400 0.094 0.000 2.469 261 K HA -0.039 4.281 4.320 0.001 0.000 0.274 261 K C -1.236 175.297 176.600 -0.112 0.000 0.983 261 K CA -0.367 55.902 56.287 -0.030 0.000 0.974 261 K CB 1.235 33.689 32.500 -0.078 0.000 0.913 261 K HN -0.215 nan 8.250 nan 0.000 0.493 262 P HA 0.079 nan 4.420 nan 0.000 0.259 262 P C -1.047 175.877 177.300 -0.627 0.000 1.530 262 P CA -0.071 62.702 63.100 -0.544 0.000 1.022 262 P CB -0.176 31.080 31.700 -0.739 0.000 1.514 263 W N -0.022 121.366 121.300 0.146 0.000 1.903 263 W HA 0.444 5.105 4.660 0.001 0.000 0.349 263 W C 1.574 178.207 176.519 0.189 0.000 0.814 263 W CA -0.698 56.766 57.345 0.198 0.000 2.728 263 W CB 0.246 29.841 29.460 0.225 0.000 1.621 263 W HN -0.148 nan 8.180 nan 0.000 0.644 264 R N 0.005 120.690 120.500 0.308 0.000 2.127 264 R HA -0.146 4.194 4.340 0.001 0.000 0.238 264 R C 2.024 178.478 176.300 0.257 0.000 1.134 264 R CA 1.837 58.138 56.100 0.334 0.000 0.975 264 R CB -0.166 30.314 30.300 0.299 0.000 0.865 264 R HN 0.101 nan 8.270 nan 0.000 0.447 265 S N -0.272 115.481 115.700 0.088 0.000 2.382 265 S HA -0.132 4.338 4.470 0.001 0.000 0.228 265 S C 1.488 175.960 174.600 -0.214 0.000 1.027 265 S CA 1.124 59.237 58.200 -0.145 0.000 0.991 265 S CB -0.257 62.772 63.200 -0.286 0.000 0.823 265 S HN 0.314 nan 8.310 nan 0.000 0.469 266 Y N 1.859 122.168 120.300 0.015 0.000 2.163 266 Y HA -0.032 4.519 4.550 0.001 0.000 0.288 266 Y C 2.717 178.604 175.900 -0.022 0.000 1.136 266 Y CA 0.447 58.516 58.100 -0.053 0.000 1.147 266 Y CB -1.064 37.369 38.460 -0.045 0.000 0.987 266 Y HN 0.242 nan 8.280 nan 0.000 0.509 267 A N 0.053 122.924 122.820 0.086 0.000 1.892 267 A HA -0.252 4.068 4.320 0.001 0.000 0.218 267 A C 2.263 179.741 177.584 -0.176 0.000 1.188 267 A CA 1.985 53.873 52.037 -0.248 0.000 0.631 267 A CB -1.250 17.472 19.000 -0.463 0.000 0.822 267 A HN 0.465 nan 8.150 nan 0.000 0.447 268 L N -0.346 120.836 121.223 -0.069 0.000 2.012 268 L HA -0.160 4.180 4.340 0.001 0.000 0.210 268 L C 2.372 179.025 176.870 -0.362 0.000 1.073 268 L CA 1.871 56.467 54.840 -0.408 0.000 0.748 268 L CB -0.339 41.291 42.059 -0.714 0.000 0.891 268 L HN 0.435 nan 8.230 nan 0.000 0.431 269 L N -1.481 119.622 121.223 -0.200 0.000 2.083 269 L HA -0.238 4.103 4.340 0.001 0.000 0.209 269 L C 2.479 179.373 176.870 0.040 0.000 1.083 269 L CA 1.365 56.219 54.840 0.023 0.000 0.752 269 L CB -0.815 41.158 42.059 -0.143 0.000 0.899 269 L HN 0.374 nan 8.230 nan 0.000 0.433 270 H N -0.459 118.530 119.070 -0.135 0.000 2.353 270 H HA -0.111 4.445 4.556 0.001 0.000 0.300 270 H C 2.315 177.558 175.328 -0.141 0.000 1.090 270 H CA 1.661 57.608 56.048 -0.169 0.000 1.327 270 H CB 0.055 29.651 29.762 -0.277 0.000 1.383 270 H HN 0.206 nan 8.280 nan 0.000 0.508 271 I N -0.886 119.587 120.570 -0.161 0.000 2.315 271 I HA -0.274 3.896 4.170 0.001 0.000 0.248 271 I C 1.784 177.920 176.117 0.032 0.000 1.117 271 I CA 0.512 61.611 61.300 -0.336 0.000 1.404 271 I CB -0.133 37.528 38.000 -0.564 0.000 1.071 271 I HN 0.406 nan 8.210 nan 0.000 0.419 272 W N 0.743 122.028 121.300 -0.024 0.000 2.358 272 W HA -0.190 4.470 4.660 0.001 0.000 0.303 272 W C 1.565 178.042 176.519 -0.069 0.000 1.208 272 W CA 1.014 58.367 57.345 0.013 0.000 1.274 272 W CB -0.772 28.794 29.460 0.177 0.000 1.138 272 W HN 0.139 nan 8.180 nan 0.000 0.515 273 Y N -0.458 120.026 120.300 0.306 0.000 2.801 273 Y HA 0.216 4.766 4.550 0.000 0.000 0.340 273 Y C 0.161 176.156 175.900 0.158 0.000 1.088 273 Y CA 0.375 58.625 58.100 0.249 0.000 1.444 273 Y CB -0.242 38.446 38.460 0.380 0.000 1.251 273 Y HN -0.385 nan 8.280 nan 0.000 0.522 274 T N 0.521 115.190 114.554 0.191 0.000 3.209 274 T HA 0.099 4.449 4.350 0.001 0.000 0.366 274 T C -0.324 174.484 174.700 0.179 0.000 1.293 274 T CA -0.674 61.536 62.100 0.183 0.000 1.417 274 T CB 0.291 69.271 68.868 0.187 0.000 1.013 274 T HN 0.071 nan 8.240 nan 0.000 0.572 275 E N 1.367 121.642 120.200 0.124 0.000 2.480 275 E HA 0.244 4.594 4.350 0.001 0.000 0.258 275 E C 1.319 177.983 176.600 0.106 0.000 0.984 275 E CA 1.190 57.643 56.400 0.089 0.000 0.930 275 E CB 0.775 30.507 29.700 0.052 0.000 0.936 275 E HN 1.008 nan 8.360 nan 0.000 0.466 276 G N 4.019 112.876 108.800 0.096 0.000 2.176 276 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 276 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 276 G C -0.013 174.935 174.900 0.080 0.000 0.979 276 G CA 0.192 45.330 45.100 0.065 0.000 0.641 276 G HN 0.610 nan 8.290 nan 0.000 0.530 277 W N 2.517 123.799 121.300 -0.030 0.000 2.181 277 W HA 0.573 5.233 4.660 0.001 0.000 0.335 277 W C 0.603 177.056 176.519 -0.111 0.000 1.310 277 W CA 0.563 57.880 57.345 -0.046 0.000 1.226 277 W CB 0.490 29.931 29.460 -0.031 0.000 1.155 277 W HN 0.533 nan 8.180 nan 0.000 0.565 278 Q N 6.299 125.420 119.800 -1.131 0.000 2.418 278 Q HA 0.500 4.841 4.340 0.001 0.000 0.282 278 Q C -2.766 172.157 176.000 -1.794 0.000 1.044 278 Q CA -2.314 52.816 55.803 -1.123 0.000 0.813 278 Q CB 2.303 30.735 28.738 -0.511 0.000 1.428 278 Q HN 0.245 nan 8.270 nan 0.000 0.402 279 P HA 0.058 nan 4.420 nan 0.000 0.272 279 P C -0.708 176.442 177.300 -0.250 0.000 1.223 279 P CA -0.011 62.664 63.100 -0.709 0.000 0.784 279 P CB 0.766 32.147 31.700 -0.532 0.000 0.923 280 D N 1.249 121.702 120.400 0.089 0.000 2.363 280 D HA 0.013 4.653 4.640 0.001 0.000 0.240 280 D C 0.755 177.114 176.300 0.098 0.000 1.236 280 D CA 0.144 54.190 54.000 0.076 0.000 0.927 280 D CB 0.558 41.432 40.800 0.124 0.000 1.150 280 D HN 0.399 nan 8.370 nan 0.000 0.458 281 E N 0.123 120.347 120.200 0.039 0.000 2.330 281 E HA 0.246 4.596 4.350 0.001 0.000 0.210 281 E C 0.264 176.889 176.600 0.042 0.000 1.256 281 E CA -0.421 56.000 56.400 0.035 0.000 1.346 281 E CB 0.149 29.853 29.700 0.006 0.000 1.308 281 E HN 0.308 nan 8.360 nan 0.000 0.441 282 A N 0.000 122.862 122.820 0.071 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.045 52.037 0.013 0.000 0.836 282 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486