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 1pvs_1_A 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 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 Y N 0.862 121.196 120.300 0.057 0.000 2.392 2 Y HA 0.873 5.428 4.550 0.009 0.000 0.323 2 Y C 0.686 176.592 175.900 0.009 0.000 1.291 2 Y CA -0.439 57.681 58.100 0.033 0.000 1.345 2 Y CB 1.537 40.014 38.460 0.027 0.000 1.320 2 Y HN 0.531 nan 8.280 nan 0.000 0.518 3 T N 2.731 117.347 114.554 0.105 0.000 2.886 3 T HA 0.676 5.044 4.350 0.030 0.000 0.292 3 T C -1.000 173.697 174.700 -0.005 0.000 1.012 3 T CA -0.734 61.322 62.100 -0.074 0.000 0.982 3 T CB 0.909 69.646 68.868 -0.218 0.000 1.018 3 T HN 0.363 nan 8.240 nan 0.000 0.451 4 L N 2.455 123.676 121.223 -0.003 0.000 2.350 4 L HA 0.637 4.995 4.340 0.030 0.000 0.260 4 L C -0.077 176.842 176.870 0.081 0.000 1.015 4 L CA -1.087 53.795 54.840 0.070 0.000 0.821 4 L CB 2.155 44.295 42.059 0.136 0.000 1.370 4 L HN 0.501 nan 8.230 nan 0.000 0.416 5 N N 0.447 119.213 118.700 0.109 0.000 2.459 5 N HA 0.512 5.270 4.740 0.030 0.000 0.288 5 N C -1.801 173.874 175.510 0.275 0.000 1.186 5 N CA -0.328 52.790 53.050 0.113 0.000 0.917 5 N CB 2.630 41.155 38.487 0.064 0.000 1.219 5 N HN 0.569 nan 8.380 nan 0.000 0.525 6 W N 1.176 122.571 121.300 0.157 0.000 3.118 6 W HA 0.426 5.103 4.660 0.027 0.000 0.328 6 W C -1.563 174.973 176.519 0.028 0.000 1.239 6 W CA -0.697 56.725 57.345 0.129 0.000 1.176 6 W CB 0.527 30.112 29.460 0.209 0.000 1.433 6 W HN 0.172 nan 8.180 nan 0.000 0.562 7 Q N 2.701 122.697 119.800 0.328 0.000 2.314 7 Q HA 0.398 4.756 4.340 0.030 0.000 0.259 7 Q C -2.262 173.899 176.000 0.268 0.000 0.951 7 Q CA -1.876 53.979 55.803 0.087 0.000 0.909 7 Q CB 1.856 30.603 28.738 0.014 0.000 1.236 7 Q HN 0.214 nan 8.270 nan 0.000 0.444 8 P HA 0.110 nan 4.420 nan 0.000 0.269 8 P C -2.423 174.940 177.300 0.104 0.000 1.215 8 P CA -0.755 62.486 63.100 0.235 0.000 0.780 8 P CB 0.254 32.038 31.700 0.140 0.000 0.898 9 P HA 0.213 nan 4.420 nan 0.000 0.278 9 P C -1.638 175.753 177.300 0.151 0.000 1.258 9 P CA -0.164 63.030 63.100 0.156 0.000 0.811 9 P CB 0.730 32.470 31.700 0.067 0.000 1.063 10 Y N 0.317 120.645 120.300 0.047 0.000 2.315 10 Y HA 0.217 4.786 4.550 0.031 0.000 0.324 10 Y C -0.651 175.116 175.900 -0.221 0.000 1.062 10 Y CA -0.971 56.974 58.100 -0.259 0.000 1.159 10 Y CB 0.979 39.027 38.460 -0.687 0.000 1.145 10 Y HN 0.248 nan 8.280 nan 0.000 0.442 11 D N 4.977 125.309 120.400 -0.114 0.000 2.435 11 D HA -0.006 4.652 4.640 0.030 0.000 0.230 11 D C 0.289 176.671 176.300 0.138 0.000 1.215 11 D CA 0.263 54.287 54.000 0.040 0.000 0.947 11 D CB 0.258 41.021 40.800 -0.062 0.000 1.048 11 D HN 0.784 nan 8.370 nan 0.000 0.512 12 W N 1.749 123.200 121.300 0.253 0.000 2.476 12 W HA -0.109 4.569 4.660 0.029 0.000 0.281 12 W C 2.681 179.272 176.519 0.120 0.000 1.230 12 W CA 0.282 57.718 57.345 0.152 0.000 1.287 12 W CB -0.032 29.392 29.460 -0.059 0.000 1.108 12 W HN 0.320 nan 8.180 nan 0.000 0.567 13 S N -0.411 115.487 115.700 0.329 0.000 2.356 13 S HA -0.281 4.207 4.470 0.030 0.000 0.223 13 S C 1.561 176.273 174.600 0.186 0.000 1.032 13 S CA 1.740 60.075 58.200 0.225 0.000 1.005 13 S CB -0.751 62.563 63.200 0.190 0.000 0.867 13 S HN 0.429 nan 8.310 nan 0.000 0.449 14 W N 1.374 122.687 121.300 0.021 0.000 2.355 14 W HA -0.141 4.537 4.660 0.029 0.000 0.309 14 W C 2.209 178.703 176.519 -0.041 0.000 1.206 14 W CA 1.994 59.300 57.345 -0.065 0.000 1.284 14 W CB -0.575 28.777 29.460 -0.179 0.000 1.145 14 W HN 0.386 nan 8.180 nan 0.000 0.502 15 M N 0.603 120.233 119.600 0.050 0.000 2.065 15 M HA -0.187 4.311 4.480 0.030 0.000 0.259 15 M C 1.972 178.256 176.300 -0.026 0.000 1.069 15 M CA 2.069 57.305 55.300 -0.107 0.000 1.110 15 M CB -1.121 31.515 32.600 0.059 0.000 1.328 15 M HN 0.136 nan 8.290 nan 0.000 0.405 16 L N -0.937 120.367 121.223 0.134 0.000 2.201 16 L HA -0.031 4.327 4.340 0.030 0.000 0.212 16 L C 2.455 179.361 176.870 0.059 0.000 1.105 16 L CA 0.966 55.910 54.840 0.174 0.000 0.775 16 L CB -1.570 40.605 42.059 0.194 0.000 0.913 16 L HN 0.555 nan 8.230 nan 0.000 0.440 17 G N -0.187 108.590 108.800 -0.040 0.000 2.408 17 G HA2 -0.300 3.677 3.960 0.030 0.000 0.217 17 G HA3 -0.300 3.677 3.960 0.030 0.000 0.217 17 G C 1.478 176.288 174.900 -0.150 0.000 1.150 17 G CA 0.340 45.386 45.100 -0.090 0.000 0.776 17 G HN 0.265 nan 8.290 nan 0.000 0.542 18 F N 1.185 120.851 119.950 -0.473 0.000 2.102 18 F HA 0.066 4.611 4.527 0.029 0.000 0.298 18 F C 2.435 178.115 175.800 -0.200 0.000 1.105 18 F CA 1.196 58.911 58.000 -0.474 0.000 1.239 18 F CB -0.114 38.333 39.000 -0.920 0.000 0.991 18 F HN 0.030 nan 8.300 nan 0.000 0.474 19 L N -0.445 120.876 121.223 0.162 0.000 2.109 19 L HA -0.098 4.260 4.340 0.030 0.000 0.207 19 L C 2.767 179.708 176.870 0.119 0.000 1.086 19 L CA 0.909 55.871 54.840 0.203 0.000 0.760 19 L CB -1.263 40.986 42.059 0.316 0.000 0.910 19 L HN 0.197 nan 8.230 nan 0.000 0.437 20 A N 0.505 123.367 122.820 0.071 0.000 1.883 20 A HA -0.207 4.131 4.320 0.030 0.000 0.217 20 A C 2.540 180.110 177.584 -0.024 0.000 1.186 20 A CA 1.908 53.959 52.037 0.025 0.000 0.624 20 A CB -0.716 18.285 19.000 0.002 0.000 0.822 20 A HN 0.392 nan 8.150 nan 0.000 0.444 21 A N -0.558 122.213 122.820 -0.081 0.000 1.969 21 A HA -0.106 4.232 4.320 0.030 0.000 0.218 21 A C 2.137 179.655 177.584 -0.108 0.000 1.169 21 A CA 1.390 53.359 52.037 -0.114 0.000 0.635 21 A CB -0.320 18.571 19.000 -0.181 0.000 0.810 21 A HN 0.548 nan 8.150 nan 0.000 0.445 22 R N -0.505 119.929 120.500 -0.110 0.000 2.334 22 R HA 0.337 4.695 4.340 0.030 0.000 0.216 22 R C 0.521 176.838 176.300 0.028 0.000 0.905 22 R CA 0.287 56.354 56.100 -0.056 0.000 1.064 22 R CB 0.006 30.258 30.300 -0.080 0.000 1.046 22 R HN 0.402 nan 8.270 nan 0.000 0.508 23 A N 1.425 124.270 122.820 0.041 0.000 2.520 23 A HA 0.202 4.540 4.320 0.030 0.000 0.245 23 A C 0.300 177.921 177.584 0.061 0.000 1.072 23 A CA -0.132 51.947 52.037 0.071 0.000 0.761 23 A CB 0.426 19.457 19.000 0.052 0.000 1.004 23 A HN 0.019 nan 8.150 nan 0.000 0.499 24 V N 3.825 123.795 119.914 0.093 0.000 2.432 24 V HA 0.134 4.272 4.120 0.030 0.000 0.271 24 V C 0.716 176.856 176.094 0.077 0.000 1.046 24 V CA -0.263 62.094 62.300 0.095 0.000 0.945 24 V CB 0.970 32.886 31.823 0.155 0.000 0.992 24 V HN 0.923 nan 8.190 nan 0.000 0.471 25 S N 3.929 119.656 115.700 0.045 0.000 2.544 25 S HA 0.123 4.611 4.470 0.030 0.000 0.290 25 S C 0.980 175.600 174.600 0.033 0.000 1.276 25 S CA 0.230 58.444 58.200 0.024 0.000 1.075 25 S CB 0.422 63.624 63.200 0.004 0.000 0.849 25 S HN 1.050 nan 8.310 nan 0.000 0.494 26 S N 0.556 116.268 115.700 0.021 0.000 3.576 26 S HA -0.126 4.362 4.470 0.030 0.000 0.294 26 S C 0.641 175.322 174.600 0.135 0.000 1.224 26 S CA 0.713 58.921 58.200 0.013 0.000 0.866 26 S CB -1.603 61.600 63.200 0.005 0.000 1.017 26 S HN 0.596 nan 8.310 nan 0.000 0.597 27 V N -0.708 119.312 119.914 0.176 0.000 3.102 27 V HA 0.242 4.380 4.120 0.030 0.000 0.225 27 V C 0.690 176.948 176.094 0.273 0.000 1.301 27 V CA 0.569 63.023 62.300 0.257 0.000 1.308 27 V CB 0.354 32.313 31.823 0.226 0.000 1.129 27 V HN 0.449 nan 8.190 nan 0.000 0.502 28 E N 0.097 120.394 120.200 0.161 0.000 2.221 28 E HA 0.630 4.998 4.350 0.030 0.000 0.268 28 E C -1.175 175.438 176.600 0.021 0.000 0.933 28 E CA -0.368 56.051 56.400 0.033 0.000 0.809 28 E CB 2.067 31.746 29.700 -0.036 0.000 1.190 28 E HN 0.141 nan 8.360 nan 0.000 0.406 29 T N 1.139 115.641 114.554 -0.087 0.000 2.965 29 T HA 0.344 4.712 4.350 0.030 0.000 0.306 29 T C -0.953 173.634 174.700 -0.188 0.000 0.991 29 T CA -0.588 61.493 62.100 -0.032 0.000 1.001 29 T CB 0.828 69.793 68.868 0.160 0.000 0.984 29 T HN 0.161 nan 8.240 nan 0.000 0.446 30 V N 2.394 122.210 119.914 -0.163 0.000 2.495 30 V HA 0.957 5.095 4.120 0.030 0.000 0.298 30 V C 0.178 176.127 176.094 -0.241 0.000 1.031 30 V CA -0.704 61.493 62.300 -0.172 0.000 0.871 30 V CB 1.321 33.148 31.823 0.007 0.000 0.988 30 V HN 1.058 nan 8.190 nan 0.000 0.432 31 A N 2.577 125.138 122.820 -0.431 0.000 2.475 31 A HA 0.703 5.041 4.320 0.030 0.000 0.281 31 A C 0.321 177.764 177.584 -0.235 0.000 1.263 31 A CA -0.367 51.428 52.037 -0.402 0.000 0.776 31 A CB 1.041 19.604 19.000 -0.729 0.000 1.347 31 A HN 0.678 nan 8.150 nan 0.000 0.443 32 D N -0.111 120.207 120.400 -0.136 0.000 2.224 32 D HA -0.028 4.630 4.640 0.030 0.000 0.205 32 D C 1.676 177.958 176.300 -0.030 0.000 0.965 32 D CA 2.075 56.050 54.000 -0.041 0.000 0.852 32 D CB 0.180 40.978 40.800 -0.003 0.000 0.947 32 D HN 0.466 nan 8.370 nan 0.000 0.494 33 S N -1.558 114.115 115.700 -0.045 0.000 2.603 33 S HA 0.207 4.695 4.470 0.030 0.000 0.232 33 S C -0.040 174.595 174.600 0.060 0.000 1.016 33 S CA -0.746 57.459 58.200 0.007 0.000 0.976 33 S CB -0.090 63.154 63.200 0.073 0.000 0.921 33 S HN 0.341 nan 8.310 nan 0.000 0.516 34 Y N -1.797 118.493 120.300 -0.017 0.000 2.713 34 Y HA 0.741 5.310 4.550 0.032 0.000 0.335 34 Y C -1.843 174.140 175.900 0.140 0.000 1.222 34 Y CA -2.152 55.952 58.100 0.006 0.000 1.061 34 Y CB 0.433 38.891 38.460 -0.002 0.000 1.314 34 Y HN 0.055 nan 8.280 nan 0.000 0.453 35 Y N 1.670 122.113 120.300 0.239 0.000 2.477 35 Y HA 0.909 5.476 4.550 0.028 0.000 0.347 35 Y C -1.348 174.758 175.900 0.343 0.000 0.981 35 Y CA -0.696 57.552 58.100 0.247 0.000 1.033 35 Y CB 1.962 40.637 38.460 0.358 0.000 1.245 35 Y HN 1.168 nan 8.280 nan 0.000 0.455 36 A N 5.725 128.427 122.820 -0.196 0.000 2.594 36 A HA 0.968 5.306 4.320 0.030 0.000 0.295 36 A C -1.540 175.865 177.584 -0.298 0.000 1.071 36 A CA -0.855 51.140 52.037 -0.069 0.000 0.685 36 A CB 1.971 21.024 19.000 0.088 0.000 1.285 36 A HN 0.991 nan 8.150 nan 0.000 0.405 37 R N -0.521 119.839 120.500 -0.233 0.000 2.709 37 R HA 0.624 4.981 4.340 0.030 0.000 0.270 37 R C -0.520 175.575 176.300 -0.341 0.000 1.038 37 R CA -0.098 55.860 56.100 -0.237 0.000 0.872 37 R CB 0.597 30.878 30.300 -0.032 0.000 1.259 37 R HN 1.188 nan 8.270 nan 0.000 0.473 38 S N 1.065 116.589 115.700 -0.294 0.000 2.584 38 S HA 0.537 5.025 4.470 0.030 0.000 0.270 38 S C -0.117 174.462 174.600 -0.035 0.000 1.346 38 S CA -0.564 57.523 58.200 -0.189 0.000 1.018 38 S CB 0.983 64.193 63.200 0.016 0.000 0.899 38 S HN 0.636 nan 8.310 nan 0.000 0.542 39 L N 0.627 121.849 121.223 -0.003 0.000 2.565 39 L HA 0.706 5.063 4.340 0.030 0.000 0.261 39 L C -1.095 175.819 176.870 0.074 0.000 0.932 39 L CA -0.387 54.479 54.840 0.044 0.000 0.878 39 L CB 1.459 43.532 42.059 0.023 0.000 1.333 39 L HN 1.082 nan 8.230 nan 0.000 0.409 40 A N 4.605 127.486 122.820 0.102 0.000 2.311 40 A HA 0.786 5.124 4.320 0.030 0.000 0.306 40 A C -1.385 176.271 177.584 0.119 0.000 1.189 40 A CA -0.488 51.620 52.037 0.118 0.000 0.791 40 A CB 1.423 20.498 19.000 0.126 0.000 1.172 40 A HN 0.582 nan 8.150 nan 0.000 0.481 41 V N 3.670 123.669 119.914 0.142 0.000 2.284 41 V HA 0.622 4.760 4.120 0.030 0.000 0.274 41 V C 1.074 177.282 176.094 0.189 0.000 1.023 41 V CA 0.660 63.048 62.300 0.147 0.000 0.808 41 V CB -0.176 31.727 31.823 0.133 0.000 1.035 41 V HN 1.958 nan 8.190 nan 0.000 0.445 42 G N 4.854 113.722 108.800 0.112 0.000 2.556 42 G HA2 -0.232 3.745 3.960 0.030 0.000 0.283 42 G HA3 -0.232 3.745 3.960 0.030 0.000 0.283 42 G C 0.483 175.379 174.900 -0.006 0.000 1.177 42 G CA 0.354 45.488 45.100 0.057 0.000 0.978 42 G HN 0.554 nan 8.290 nan 0.000 0.554 43 E N 0.602 120.707 120.200 -0.159 0.000 2.476 43 E HA 0.196 4.564 4.350 0.030 0.000 0.191 43 E C -0.082 176.362 176.600 -0.260 0.000 1.064 43 E CA 0.210 56.479 56.400 -0.218 0.000 0.866 43 E CB 0.056 29.587 29.700 -0.283 0.000 0.952 43 E HN 0.430 nan 8.360 nan 0.000 0.492 44 Y N 0.834 121.158 120.300 0.040 0.000 2.350 44 Y HA 0.337 4.910 4.550 0.039 0.000 0.340 44 Y C 0.739 176.668 175.900 0.048 0.000 1.006 44 Y CA -0.257 57.868 58.100 0.042 0.000 1.166 44 Y CB 0.840 39.320 38.460 0.034 0.000 1.168 44 Y HN -0.299 nan 8.280 nan 0.000 0.502 45 R N 1.539 122.157 120.500 0.198 0.000 2.795 45 R HA 0.850 5.208 4.340 0.030 0.000 0.275 45 R C -0.231 176.149 176.300 0.135 0.000 0.981 45 R CA -0.918 55.268 56.100 0.143 0.000 0.917 45 R CB 2.461 32.832 30.300 0.119 0.000 1.202 45 R HN 0.883 nan 8.270 nan 0.000 0.469 46 G N 0.138 108.989 108.800 0.085 0.000 2.356 46 G HA2 0.327 4.305 3.960 0.030 0.000 0.281 46 G HA3 0.327 4.305 3.960 0.030 0.000 0.281 46 G C -1.898 172.930 174.900 -0.121 0.000 1.246 46 G CA -0.528 44.596 45.100 0.040 0.000 0.889 46 G HN 0.330 nan 8.290 nan 0.000 0.486 47 V N 0.309 120.065 119.914 -0.265 0.000 2.487 47 V HA 0.634 4.772 4.120 0.030 0.000 0.298 47 V C -0.214 175.721 176.094 -0.265 0.000 1.028 47 V CA -0.637 61.397 62.300 -0.444 0.000 0.860 47 V CB 1.430 32.757 31.823 -0.828 0.000 0.991 47 V HN 0.674 nan 8.190 nan 0.000 0.427 48 V N 3.755 123.561 119.914 -0.180 0.000 2.483 48 V HA 0.619 4.757 4.120 0.030 0.000 0.295 48 V C 0.157 176.255 176.094 0.006 0.000 1.035 48 V CA -0.245 62.030 62.300 -0.042 0.000 0.896 48 V CB 2.024 33.867 31.823 0.033 0.000 0.986 48 V HN 0.940 nan 8.190 nan 0.000 0.447 49 T N 3.653 118.238 114.554 0.053 0.000 2.848 49 T HA 0.719 5.087 4.350 0.030 0.000 0.285 49 T C -0.318 174.485 174.700 0.171 0.000 0.995 49 T CA -0.358 61.805 62.100 0.105 0.000 0.970 49 T CB 1.679 70.543 68.868 -0.007 0.000 0.976 49 T HN 0.925 nan 8.240 nan 0.000 0.441 50 A N 3.656 126.634 122.820 0.263 0.000 2.304 50 A HA 0.825 5.163 4.320 0.030 0.000 0.314 50 A C -0.577 177.051 177.584 0.074 0.000 1.187 50 A CA -0.672 51.477 52.037 0.187 0.000 0.810 50 A CB 0.247 19.407 19.000 0.268 0.000 1.183 50 A HN 0.863 nan 8.150 nan 0.000 0.487 51 I N 5.007 125.577 120.570 0.000 0.000 2.411 51 I HA 0.340 4.528 4.170 0.030 0.000 0.284 51 I C -2.336 173.680 176.117 -0.168 0.000 1.012 51 I CA -2.080 59.183 61.300 -0.062 0.000 1.119 51 I CB 2.527 40.522 38.000 -0.010 0.000 1.261 51 I HN 0.448 nan 8.210 nan 0.000 0.448 52 P HA 0.124 nan 4.420 nan 0.000 0.282 52 P C -1.104 176.089 177.300 -0.178 0.000 1.249 52 P CA -0.211 62.560 63.100 -0.548 0.000 0.806 52 P CB 1.670 32.314 31.700 -1.759 0.000 0.984 53 D N 3.222 123.654 120.400 0.053 0.000 2.434 53 D HA 0.176 4.834 4.640 0.030 0.000 0.275 53 D C 1.353 177.690 176.300 0.062 0.000 1.172 53 D CA -0.600 53.421 54.000 0.035 0.000 0.916 53 D CB -0.016 40.820 40.800 0.059 0.000 1.041 53 D HN 0.157 nan 8.370 nan 0.000 0.501 54 I N 1.814 122.476 120.570 0.153 0.000 2.113 54 I HA -0.349 3.838 4.170 0.030 0.000 0.242 54 I C 2.527 178.734 176.117 0.149 0.000 1.064 54 I CA 1.559 63.048 61.300 0.314 0.000 1.320 54 I CB -0.281 37.873 38.000 0.256 0.000 1.028 54 I HN 0.355 nan 8.210 nan 0.000 0.406 55 A N 0.705 123.557 122.820 0.053 0.000 1.892 55 A HA -0.219 4.119 4.320 0.030 0.000 0.218 55 A C 2.291 179.811 177.584 -0.107 0.000 1.188 55 A CA 1.786 53.824 52.037 0.002 0.000 0.631 55 A CB -0.586 18.407 19.000 -0.013 0.000 0.822 55 A HN 0.409 nan 8.150 nan 0.000 0.447 56 R N -0.943 119.420 120.500 -0.228 0.000 2.388 56 R HA 0.094 4.452 4.340 0.030 0.000 0.247 56 R C -0.111 175.589 176.300 -1.001 0.000 0.931 56 R CA 0.494 56.296 56.100 -0.497 0.000 1.082 56 R CB -0.250 29.842 30.300 -0.347 0.000 1.135 56 R HN 0.952 nan 8.270 nan 0.000 0.525 57 H N -1.001 117.711 119.070 -0.597 0.000 2.445 57 H HA -0.193 4.381 4.556 0.030 0.000 0.322 57 H C -1.124 173.179 175.328 -1.708 0.000 1.053 57 H CA 0.783 55.898 56.048 -1.555 0.000 1.109 57 H CB -2.650 26.430 29.762 -1.137 0.000 1.546 57 H HN 0.157 nan 8.280 nan 0.000 0.397 58 T N -1.487 112.390 114.554 -1.129 0.000 2.928 58 T HA 0.510 4.878 4.350 0.030 0.000 0.296 58 T C -0.403 174.236 174.700 -0.102 0.000 1.000 58 T CA -1.085 60.712 62.100 -0.506 0.000 0.989 58 T CB 2.178 70.787 68.868 -0.432 0.000 1.005 58 T HN 0.388 nan 8.240 nan 0.000 0.442 59 L N 4.120 125.444 121.223 0.169 0.000 2.257 59 L HA 0.421 4.779 4.340 0.030 0.000 0.290 59 L C -0.348 176.506 176.870 -0.026 0.000 1.044 59 L CA -0.266 54.674 54.840 0.167 0.000 0.810 59 L CB 0.114 42.320 42.059 0.245 0.000 1.193 59 L HN 0.734 nan 8.230 nan 0.000 0.425 60 H N 6.495 125.574 119.070 0.016 0.000 2.562 60 H HA 0.376 4.948 4.556 0.027 0.000 0.314 60 H C -0.523 174.835 175.328 0.050 0.000 1.079 60 H CA -0.502 55.561 56.048 0.025 0.000 1.349 60 H CB 1.391 31.142 29.762 -0.018 0.000 1.432 60 H HN 0.404 nan 8.280 nan 0.000 0.479 61 I N 3.056 123.750 120.570 0.206 0.000 2.404 61 I HA 0.128 4.316 4.170 0.030 0.000 0.293 61 I C 0.372 176.617 176.117 0.213 0.000 0.992 61 I CA -0.574 60.845 61.300 0.198 0.000 1.149 61 I CB 1.381 39.501 38.000 0.200 0.000 1.315 61 I HN 0.544 nan 8.210 nan 0.000 0.446 62 N N 6.128 124.915 118.700 0.144 0.000 2.342 62 N HA 0.668 5.425 4.740 0.030 0.000 0.293 62 N C -1.552 174.010 175.510 0.087 0.000 1.026 62 N CA -0.423 52.694 53.050 0.111 0.000 0.857 62 N CB 1.548 40.057 38.487 0.036 0.000 1.256 62 N HN 0.477 nan 8.380 nan 0.000 0.484 63 L N 1.593 122.884 121.223 0.113 0.000 2.346 63 L HA 0.562 4.919 4.340 0.030 0.000 0.274 63 L C 0.330 177.230 176.870 0.050 0.000 1.007 63 L CA -1.044 53.834 54.840 0.063 0.000 0.818 63 L CB 1.883 43.995 42.059 0.089 0.000 1.284 63 L HN 0.634 nan 8.230 nan 0.000 0.424 64 S N 1.024 116.726 115.700 0.004 0.000 2.603 64 S HA 0.355 4.843 4.470 0.030 0.000 0.268 64 S C 1.241 175.912 174.600 0.120 0.000 1.317 64 S CA -0.079 58.166 58.200 0.075 0.000 1.012 64 S CB 1.587 64.820 63.200 0.056 0.000 0.926 64 S HN 0.746 nan 8.310 nan 0.000 0.539 65 A N 2.172 125.087 122.820 0.157 0.000 1.971 65 A HA -0.027 4.311 4.320 0.030 0.000 0.222 65 A C 2.152 179.810 177.584 0.123 0.000 1.182 65 A CA 2.034 54.148 52.037 0.127 0.000 0.649 65 A CB -1.843 17.231 19.000 0.123 0.000 0.818 65 A HN 1.291 nan 8.150 nan 0.000 0.458 66 G N -1.252 107.639 108.800 0.152 0.000 2.559 66 G HA2 0.094 4.072 3.960 0.030 0.000 0.216 66 G HA3 0.094 4.072 3.960 0.030 0.000 0.216 66 G C 1.217 176.211 174.900 0.157 0.000 1.126 66 G CA 0.862 46.063 45.100 0.169 0.000 0.778 66 G HN 0.483 nan 8.290 nan 0.000 0.543 67 L N -0.534 120.739 121.223 0.083 0.000 2.731 67 L HA 0.230 4.588 4.340 0.030 0.000 0.240 67 L C 2.138 178.971 176.870 -0.062 0.000 1.120 67 L CA -0.142 54.708 54.840 0.016 0.000 0.913 67 L CB 0.169 42.238 42.059 0.016 0.000 1.213 67 L HN -0.017 nan 8.230 nan 0.000 0.515 68 E N 1.043 121.234 120.200 -0.015 0.000 2.114 68 E HA -0.211 4.157 4.350 0.030 0.000 0.199 68 E C -0.376 176.161 176.600 -0.105 0.000 1.008 68 E CA 1.590 57.985 56.400 -0.010 0.000 0.810 68 E CB -1.337 28.392 29.700 0.049 0.000 0.739 68 E HN 0.385 nan 8.360 nan 0.000 0.456 69 P HA -0.118 nan 4.420 nan 0.000 0.217 69 P C 1.071 178.151 177.300 -0.367 0.000 1.148 69 P CA 1.264 64.159 63.100 -0.341 0.000 0.828 69 P CB 0.070 31.392 31.700 -0.631 0.000 0.783 70 V N -5.351 114.327 119.914 -0.394 0.000 2.940 70 V HA 0.572 4.710 4.120 0.030 0.000 0.366 70 V C 1.579 177.564 176.094 -0.181 0.000 1.353 70 V CA 0.020 62.166 62.300 -0.256 0.000 1.232 70 V CB -0.675 31.016 31.823 -0.220 0.000 1.278 70 V HN -0.056 nan 8.190 nan 0.000 0.546 71 A N 1.647 124.348 122.820 -0.198 0.000 1.903 71 A HA -0.128 4.209 4.320 0.030 0.000 0.219 71 A C 2.483 179.880 177.584 -0.311 0.000 1.191 71 A CA 2.756 54.617 52.037 -0.292 0.000 0.638 71 A CB -0.868 17.893 19.000 -0.398 0.000 0.823 71 A HN 1.181 nan 8.150 nan 0.000 0.451 72 A N -0.638 122.045 122.820 -0.228 0.000 1.917 72 A HA -0.217 4.121 4.320 0.030 0.000 0.219 72 A C 2.002 179.521 177.584 -0.108 0.000 1.182 72 A CA 2.369 54.311 52.037 -0.159 0.000 0.633 72 A CB -0.500 18.445 19.000 -0.093 0.000 0.819 72 A HN 0.549 nan 8.150 nan 0.000 0.448 73 E N -0.557 119.590 120.200 -0.088 0.000 2.208 73 E HA -0.094 4.274 4.350 0.030 0.000 0.193 73 E C 1.789 178.359 176.600 -0.050 0.000 0.988 73 E CA 1.270 57.640 56.400 -0.051 0.000 0.828 73 E CB -0.748 28.934 29.700 -0.029 0.000 0.763 73 E HN 0.566 nan 8.360 nan 0.000 0.478 74 C N -0.024 119.228 119.300 -0.079 0.000 2.457 74 C HA 0.028 4.506 4.460 0.030 0.000 0.278 74 C C 2.519 177.478 174.990 -0.052 0.000 1.309 74 C CA 0.386 59.368 59.018 -0.060 0.000 1.735 74 C CB -1.027 26.664 27.740 -0.081 0.000 1.992 74 C HN 0.440 nan 8.230 nan 0.000 0.493 75 L N 1.109 122.273 121.223 -0.098 0.000 2.093 75 L HA -0.110 4.248 4.340 0.030 0.000 0.208 75 L C 2.903 179.771 176.870 -0.003 0.000 1.085 75 L CA 1.554 56.361 54.840 -0.055 0.000 0.755 75 L CB -0.905 41.089 42.059 -0.109 0.000 0.904 75 L HN 0.308 nan 8.230 nan 0.000 0.435 76 A N 0.434 123.242 122.820 -0.020 0.000 1.933 76 A HA -0.213 4.125 4.320 0.030 0.000 0.218 76 A C 2.345 179.928 177.584 -0.002 0.000 1.175 76 A CA 1.666 53.701 52.037 -0.003 0.000 0.628 76 A CB -0.319 18.674 19.000 -0.012 0.000 0.814 76 A HN 0.331 nan 8.150 nan 0.000 0.444 77 K N -1.009 119.384 120.400 -0.012 0.000 2.057 77 K HA -0.071 4.267 4.320 0.030 0.000 0.206 77 K C 2.077 178.649 176.600 -0.046 0.000 1.050 77 K CA 1.442 57.712 56.287 -0.028 0.000 0.935 77 K CB -0.260 32.226 32.500 -0.024 0.000 0.715 77 K HN 0.340 nan 8.250 nan 0.000 0.439 78 M N 0.995 120.599 119.600 0.007 0.000 2.117 78 M HA -0.146 4.351 4.480 0.030 0.000 0.262 78 M C 2.499 178.869 176.300 0.117 0.000 1.065 78 M CA 1.815 57.153 55.300 0.064 0.000 1.114 78 M CB -1.232 31.500 32.600 0.219 0.000 1.361 78 M HN 0.186 nan 8.290 nan 0.000 0.408 79 S N 0.063 115.833 115.700 0.116 0.000 2.399 79 S HA -0.119 4.369 4.470 0.030 0.000 0.231 79 S C 2.026 176.664 174.600 0.063 0.000 1.022 79 S CA 0.917 59.198 58.200 0.135 0.000 0.983 79 S CB -0.434 62.828 63.200 0.103 0.000 0.803 79 S HN 0.487 nan 8.310 nan 0.000 0.480 80 R N 0.054 120.546 120.500 -0.013 0.000 2.119 80 R HA 0.210 4.567 4.340 0.030 0.000 0.222 80 R C 2.336 178.547 176.300 -0.148 0.000 1.088 80 R CA 0.924 56.987 56.100 -0.061 0.000 0.984 80 R CB -0.504 29.758 30.300 -0.063 0.000 0.884 80 R HN 0.428 nan 8.270 nan 0.000 0.447 81 L N -0.050 121.019 121.223 -0.256 0.000 2.056 81 L HA -0.062 4.296 4.340 0.030 0.000 0.207 81 L C 1.231 177.777 176.870 -0.541 0.000 1.078 81 L CA 1.843 56.381 54.840 -0.503 0.000 0.749 81 L CB -0.176 41.392 42.059 -0.818 0.000 0.901 81 L HN -0.024 nan 8.230 nan 0.000 0.433 82 F N -0.241 119.655 119.950 -0.089 0.000 2.727 82 F HA 0.226 4.769 4.527 0.027 0.000 0.302 82 F C 0.721 176.494 175.800 -0.045 0.000 1.097 82 F CA -0.148 57.806 58.000 -0.076 0.000 1.330 82 F CB -0.686 38.306 39.000 -0.014 0.000 1.084 82 F HN 0.129 nan 8.300 nan 0.000 0.578 83 D N 0.867 121.312 120.400 0.076 0.000 2.697 83 D HA -0.210 4.448 4.640 0.030 0.000 0.238 83 D C 0.842 177.212 176.300 0.115 0.000 1.152 83 D CA 0.302 54.327 54.000 0.042 0.000 0.666 83 D CB -1.035 39.739 40.800 -0.043 0.000 1.037 83 D HN 0.327 nan 8.370 nan 0.000 0.423 84 L N 0.040 121.374 121.223 0.184 0.000 2.362 84 L HA -0.170 4.187 4.340 0.030 0.000 0.219 84 L C 2.550 179.529 176.870 0.182 0.000 1.134 84 L CA 1.332 56.319 54.840 0.245 0.000 0.807 84 L CB -0.451 41.769 42.059 0.268 0.000 0.927 84 L HN 0.355 nan 8.230 nan 0.000 0.447 85 Q N -0.276 119.593 119.800 0.114 0.000 2.378 85 Q HA -0.064 4.294 4.340 0.030 0.000 0.205 85 Q C 1.179 177.205 176.000 0.042 0.000 0.954 85 Q CA 0.410 56.260 55.803 0.078 0.000 0.901 85 Q CB -1.054 27.722 28.738 0.063 0.000 0.981 85 Q HN 0.349 nan 8.270 nan 0.000 0.483 86 C N 2.603 121.917 119.300 0.023 0.000 2.538 86 C HA 0.123 4.601 4.460 0.030 0.000 0.408 86 C C 0.203 175.124 174.990 -0.115 0.000 1.421 86 C CA -0.202 58.773 59.018 -0.071 0.000 1.642 86 C CB -0.914 26.756 27.740 -0.116 0.000 2.553 86 C HN 0.605 nan 8.230 nan 0.000 0.604 87 N N 7.244 125.824 118.700 -0.200 0.000 2.699 87 N HA 0.260 5.018 4.740 0.030 0.000 0.232 87 N C -1.109 174.225 175.510 -0.294 0.000 1.027 87 N CA -1.834 51.103 53.050 -0.188 0.000 0.920 87 N CB 1.252 39.645 38.487 -0.156 0.000 1.148 87 N HN 0.544 nan 8.380 nan 0.000 0.509 88 P HA -0.188 nan 4.420 nan 0.000 0.216 88 P C 0.808 177.954 177.300 -0.257 0.000 1.150 88 P CA 1.262 64.186 63.100 -0.294 0.000 0.843 88 P CB 0.654 32.233 31.700 -0.202 0.000 0.787 89 Q N -0.200 119.489 119.800 -0.184 0.000 2.084 89 Q HA -0.088 4.270 4.340 0.030 0.000 0.202 89 Q C 2.430 178.328 176.000 -0.170 0.000 0.978 89 Q CA 1.359 57.075 55.803 -0.144 0.000 0.844 89 Q CB -1.071 27.608 28.738 -0.098 0.000 0.898 89 Q HN 0.334 nan 8.270 nan 0.000 0.426 90 I N -0.825 119.620 120.570 -0.209 0.000 2.133 90 I HA -0.243 3.944 4.170 0.030 0.000 0.238 90 I C 2.004 177.916 176.117 -0.342 0.000 1.074 90 I CA 0.838 62.011 61.300 -0.211 0.000 1.342 90 I CB -0.479 37.402 38.000 -0.199 0.000 1.053 90 I HN 0.013 nan 8.210 nan 0.000 0.404 91 V N 1.591 121.136 119.914 -0.614 0.000 2.282 91 V HA -0.315 3.823 4.120 0.030 0.000 0.249 91 V C 2.154 177.978 176.094 -0.450 0.000 1.057 91 V CA 2.140 63.941 62.300 -0.831 0.000 1.032 91 V CB -0.945 30.206 31.823 -1.120 0.000 0.645 91 V HN 0.471 nan 8.190 nan 0.000 0.447 92 N N 0.706 119.199 118.700 -0.345 0.000 2.244 92 N HA -0.095 4.662 4.740 0.030 0.000 0.183 92 N C 1.884 177.308 175.510 -0.143 0.000 1.016 92 N CA 1.509 54.420 53.050 -0.232 0.000 0.866 92 N CB -0.585 37.786 38.487 -0.194 0.000 0.980 92 N HN 0.553 nan 8.380 nan 0.000 0.430 93 G N 0.814 109.540 108.800 -0.124 0.000 2.421 93 G HA2 -0.161 3.817 3.960 0.030 0.000 0.216 93 G HA3 -0.161 3.817 3.960 0.030 0.000 0.216 93 G C 1.675 176.570 174.900 -0.008 0.000 1.171 93 G CA 1.141 46.208 45.100 -0.056 0.000 0.775 93 G HN 0.432 nan 8.290 nan 0.000 0.543 94 A N 0.463 123.292 122.820 0.015 0.000 1.898 94 A HA 0.169 4.507 4.320 0.030 0.000 0.216 94 A C 2.422 180.089 177.584 0.138 0.000 1.181 94 A CA 1.105 53.219 52.037 0.128 0.000 0.620 94 A CB -0.416 18.770 19.000 0.312 0.000 0.819 94 A HN 0.332 nan 8.150 nan 0.000 0.442 95 L N -1.267 119.998 121.223 0.069 0.000 2.191 95 L HA 0.017 4.374 4.340 0.030 0.000 0.212 95 L C 1.972 178.876 176.870 0.057 0.000 1.103 95 L CA 0.665 55.541 54.840 0.060 0.000 0.769 95 L CB -1.062 40.913 42.059 -0.141 0.000 0.908 95 L HN 0.703 nan 8.230 nan 0.000 0.438 96 G N -0.177 108.630 108.800 0.011 0.000 2.556 96 G HA2 -0.390 3.587 3.960 0.030 0.000 0.283 96 G HA3 -0.390 3.587 3.960 0.030 0.000 0.283 96 G C 0.950 175.848 174.900 -0.003 0.000 1.177 96 G CA 0.423 45.535 45.100 0.020 0.000 0.978 96 G HN 0.136 nan 8.290 nan 0.000 0.554 97 R N 0.125 120.651 120.500 0.042 0.000 2.117 97 R HA 0.011 4.369 4.340 0.030 0.000 0.243 97 R C 2.797 179.112 176.300 0.025 0.000 1.143 97 R CA 2.155 58.281 56.100 0.044 0.000 0.968 97 R CB -1.032 29.318 30.300 0.084 0.000 0.863 97 R HN 0.607 nan 8.270 nan 0.000 0.444 98 L N -0.456 120.790 121.223 0.037 0.000 2.081 98 L HA -0.171 4.186 4.340 0.030 0.000 0.212 98 L C 1.910 178.598 176.870 -0.304 0.000 1.080 98 L CA 1.945 56.756 54.840 -0.047 0.000 0.754 98 L CB -0.563 41.415 42.059 -0.134 0.000 0.893 98 L HN 0.344 nan 8.230 nan 0.000 0.433 99 G N -2.356 106.194 108.800 -0.417 0.000 2.939 99 G HA2 0.055 4.033 3.960 0.030 0.000 0.210 99 G HA3 0.055 4.033 3.960 0.030 0.000 0.210 99 G C 1.578 176.347 174.900 -0.218 0.000 1.160 99 G CA 0.476 45.208 45.100 -0.613 0.000 0.770 99 G HN 0.490 nan 8.290 nan 0.000 0.543 100 A N 1.442 124.192 122.820 -0.117 0.000 1.948 100 A HA 0.116 4.454 4.320 0.030 0.000 0.220 100 A C 2.762 180.337 177.584 -0.015 0.000 1.177 100 A CA 2.290 54.299 52.037 -0.047 0.000 0.636 100 A CB -0.739 18.253 19.000 -0.014 0.000 0.815 100 A HN 0.716 nan 8.150 nan 0.000 0.449 101 A N 0.527 123.352 122.820 0.009 0.000 1.842 101 A HA -0.129 4.209 4.320 0.030 0.000 0.217 101 A C 1.559 179.160 177.584 0.028 0.000 1.206 101 A CA 1.601 53.663 52.037 0.043 0.000 0.630 101 A CB -0.331 18.721 19.000 0.087 0.000 0.839 101 A HN 0.694 nan 8.150 nan 0.000 0.447 102 R N -0.978 119.540 120.500 0.030 0.000 2.415 102 R HA 0.327 4.684 4.340 0.030 0.000 0.292 102 R C -2.856 173.420 176.300 -0.040 0.000 1.295 102 R CA -1.531 54.548 56.100 -0.035 0.000 1.137 102 R CB 0.994 31.217 30.300 -0.128 0.000 1.135 102 R HN 0.240 nan 8.270 nan 0.000 0.560 103 P HA -0.053 nan 4.420 nan 0.000 0.230 103 P C 0.947 178.154 177.300 -0.155 0.000 1.158 103 P CA 1.000 64.050 63.100 -0.083 0.000 0.769 103 P CB 0.229 31.884 31.700 -0.075 0.000 0.807 104 G N -0.003 108.689 108.800 -0.179 0.000 2.985 104 G HA2 0.023 4.001 3.960 0.030 0.000 0.209 104 G HA3 0.023 4.001 3.960 0.030 0.000 0.209 104 G C 0.531 175.148 174.900 -0.471 0.000 1.165 104 G CA -0.182 44.762 45.100 -0.260 0.000 0.776 104 G HN 0.171 nan 8.290 nan 0.000 0.541 105 L N 1.936 122.828 121.223 -0.552 0.000 2.534 105 L HA 0.254 4.612 4.340 0.030 0.000 0.271 105 L C -0.212 176.251 176.870 -0.679 0.000 1.178 105 L CA 0.601 54.905 54.840 -0.892 0.000 0.907 105 L CB 0.213 41.591 42.059 -1.135 0.000 1.164 105 L HN 0.096 nan 8.230 nan 0.000 0.482 106 R N 4.095 124.198 120.500 -0.661 0.000 2.832 106 R HA 0.426 4.784 4.340 0.030 0.000 0.271 106 R C -0.892 175.270 176.300 -0.230 0.000 0.996 106 R CA -1.181 54.675 56.100 -0.407 0.000 0.977 106 R CB 1.594 31.489 30.300 -0.674 0.000 1.168 106 R HN 0.476 nan 8.270 nan 0.000 0.482 107 L N 3.750 124.852 121.223 -0.201 0.000 2.295 107 L HA 0.360 4.718 4.340 0.030 0.000 0.288 107 L C -2.270 174.421 176.870 -0.298 0.000 1.079 107 L CA -1.544 53.097 54.840 -0.332 0.000 0.830 107 L CB 0.766 42.516 42.059 -0.516 0.000 1.200 107 L HN 0.301 nan 8.230 nan 0.000 0.438 108 P HA 0.219 nan 4.420 nan 0.000 0.270 108 P C 0.068 177.170 177.300 -0.330 0.000 1.242 108 P CA -0.018 62.832 63.100 -0.416 0.000 0.768 108 P CB 1.022 32.264 31.700 -0.763 0.000 0.820 109 G N 2.417 111.035 108.800 -0.304 0.000 3.286 109 G HA2 0.492 4.470 3.960 0.030 0.000 0.173 109 G HA3 0.492 4.470 3.960 0.030 0.000 0.173 109 G C -0.300 174.439 174.900 -0.268 0.000 1.704 109 G CA 0.079 45.013 45.100 -0.276 0.000 1.041 109 G HN 0.683 nan 8.290 nan 0.000 0.561 110 C N -3.623 115.529 119.300 -0.247 0.000 3.320 110 C HA 0.652 5.129 4.460 0.030 0.000 0.335 110 C C 0.986 175.865 174.990 -0.184 0.000 1.430 110 C CA -0.150 58.738 59.018 -0.217 0.000 1.271 110 C CB 1.082 28.704 27.740 -0.198 0.000 1.609 110 C HN 0.517 nan 8.230 nan 0.000 0.457 111 V N 0.569 120.395 119.914 -0.146 0.000 3.307 111 V HA 0.247 4.384 4.120 0.030 0.000 0.253 111 V C 0.178 176.239 176.094 -0.055 0.000 1.149 111 V CA 1.906 64.150 62.300 -0.094 0.000 1.112 111 V CB -0.358 31.430 31.823 -0.057 0.000 0.777 111 V HN 0.974 nan 8.190 nan 0.000 0.464 112 D N -1.500 118.858 120.400 -0.069 0.000 2.931 112 D HA 0.547 5.205 4.640 0.030 0.000 0.215 112 D C 0.599 176.892 176.300 -0.011 0.000 1.297 112 D CA 0.290 54.283 54.000 -0.011 0.000 0.892 112 D CB 1.820 42.631 40.800 0.018 0.000 1.642 112 D HN -0.003 nan 8.370 nan 0.000 0.560 113 A N 3.113 125.979 122.820 0.077 0.000 1.972 113 A HA -0.093 4.245 4.320 0.030 0.000 0.219 113 A C 1.821 179.525 177.584 0.201 0.000 1.169 113 A CA 1.218 53.344 52.037 0.148 0.000 0.635 113 A CB -0.747 18.420 19.000 0.279 0.000 0.810 113 A HN 0.642 nan 8.150 nan 0.000 0.446 114 F N 0.829 120.818 119.950 0.064 0.000 2.186 114 F HA -0.085 4.459 4.527 0.029 0.000 0.299 114 F C 2.027 177.813 175.800 -0.024 0.000 1.090 114 F CA 1.861 59.887 58.000 0.042 0.000 1.307 114 F CB -0.303 38.729 39.000 0.055 0.000 1.019 114 F HN 0.435 nan 8.300 nan 0.000 0.489 115 E N -0.132 119.777 120.200 -0.484 0.000 2.031 115 E HA -0.307 4.061 4.350 0.030 0.000 0.193 115 E C 2.235 178.460 176.600 -0.625 0.000 0.994 115 E CA 1.359 57.190 56.400 -0.949 0.000 0.800 115 E CB -0.312 28.780 29.700 -1.013 0.000 0.752 115 E HN 0.421 nan 8.360 nan 0.000 0.447 116 Q N 0.193 119.787 119.800 -0.343 0.000 2.112 116 Q HA -0.125 4.233 4.340 0.030 0.000 0.206 116 Q C 1.968 177.918 176.000 -0.083 0.000 0.987 116 Q CA 2.117 57.807 55.803 -0.189 0.000 0.858 116 Q CB -0.933 27.708 28.738 -0.161 0.000 0.905 116 Q HN 0.408 nan 8.270 nan 0.000 0.420 117 G N -0.737 108.035 108.800 -0.047 0.000 2.440 117 G HA2 -0.241 3.737 3.960 0.030 0.000 0.218 117 G HA3 -0.241 3.737 3.960 0.030 0.000 0.218 117 G C 1.456 176.267 174.900 -0.149 0.000 1.154 117 G CA 1.117 46.132 45.100 -0.142 0.000 0.767 117 G HN 0.327 nan 8.290 nan 0.000 0.552 118 V N 0.702 120.479 119.914 -0.228 0.000 2.343 118 V HA -0.181 3.956 4.120 0.030 0.000 0.247 118 V C 2.953 179.067 176.094 0.034 0.000 1.051 118 V CA 2.016 64.254 62.300 -0.104 0.000 1.036 118 V CB -0.446 31.321 31.823 -0.092 0.000 0.654 118 V HN 0.345 nan 8.190 nan 0.000 0.451 119 R N 0.156 120.666 120.500 0.018 0.000 2.075 119 R HA -0.086 4.272 4.340 0.030 0.000 0.232 119 R C 2.493 178.889 176.300 0.159 0.000 1.126 119 R CA 1.414 57.574 56.100 0.100 0.000 0.963 119 R CB -0.681 29.657 30.300 0.063 0.000 0.858 119 R HN 0.523 nan 8.270 nan 0.000 0.435 120 A N 1.704 124.613 122.820 0.149 0.000 1.883 120 A HA -0.179 4.159 4.320 0.030 0.000 0.217 120 A C 2.207 179.931 177.584 0.234 0.000 1.186 120 A CA 1.405 53.583 52.037 0.235 0.000 0.624 120 A CB -0.591 18.489 19.000 0.133 0.000 0.822 120 A HN 0.186 nan 8.150 nan 0.000 0.444 121 I N -0.372 120.281 120.570 0.138 0.000 2.179 121 I HA -0.250 3.937 4.170 0.030 0.000 0.242 121 I C 2.211 178.418 176.117 0.150 0.000 1.088 121 I CA 1.173 62.555 61.300 0.138 0.000 1.357 121 I CB -0.356 37.694 38.000 0.083 0.000 1.051 121 I HN 0.279 nan 8.210 nan 0.000 0.409 122 L N 0.420 121.724 121.223 0.135 0.000 2.362 122 L HA -0.084 4.274 4.340 0.030 0.000 0.219 122 L C 2.302 179.247 176.870 0.124 0.000 1.134 122 L CA 0.981 55.891 54.840 0.118 0.000 0.807 122 L CB -0.798 41.330 42.059 0.115 0.000 0.927 122 L HN 0.325 nan 8.230 nan 0.000 0.447 123 G N -1.097 107.817 108.800 0.190 0.000 2.985 123 G HA2 -0.023 3.955 3.960 0.030 0.000 0.209 123 G HA3 -0.023 3.955 3.960 0.030 0.000 0.209 123 G C 0.603 175.564 174.900 0.102 0.000 1.165 123 G CA -0.360 44.854 45.100 0.190 0.000 0.776 123 G HN 0.314 nan 8.290 nan 0.000 0.541 124 Q N -0.032 119.846 119.800 0.130 0.000 2.330 124 Q HA 0.253 4.611 4.340 0.030 0.000 0.279 124 Q C 0.263 176.204 176.000 -0.097 0.000 1.024 124 Q CA -0.402 55.394 55.803 -0.012 0.000 0.900 124 Q CB 0.694 29.485 28.738 0.088 0.000 1.221 124 Q HN 0.179 nan 8.270 nan 0.000 0.396 125 L N 1.903 123.010 121.223 -0.195 0.000 3.941 125 L HA -0.257 4.101 4.340 0.030 0.000 0.455 125 L C -0.765 176.114 176.870 0.014 0.000 1.179 125 L CA 0.713 55.560 54.840 0.012 0.000 0.782 125 L CB -1.759 40.326 42.059 0.043 0.000 1.679 125 L HN 0.365 nan 8.230 nan 0.000 0.871 126 V N -1.997 117.897 119.914 -0.034 0.000 3.147 126 V HA 0.591 4.729 4.120 0.030 0.000 0.299 126 V C 0.184 176.245 176.094 -0.054 0.000 1.302 126 V CA -0.355 61.926 62.300 -0.031 0.000 1.015 126 V CB 2.543 34.353 31.823 -0.020 0.000 1.086 126 V HN 0.396 nan 8.190 nan 0.000 0.437 127 S N 2.125 117.794 115.700 -0.053 0.000 2.600 127 S HA 0.334 4.822 4.470 0.030 0.000 0.265 127 S C 1.185 175.738 174.600 -0.079 0.000 1.325 127 S CA 0.009 58.163 58.200 -0.076 0.000 1.002 127 S CB 1.453 64.607 63.200 -0.076 0.000 0.921 127 S HN 0.639 nan 8.310 nan 0.000 0.554 128 V N 2.146 121.991 119.914 -0.114 0.000 2.252 128 V HA -0.260 3.877 4.120 0.030 0.000 0.249 128 V C 3.013 179.062 176.094 -0.076 0.000 1.056 128 V CA 2.567 64.798 62.300 -0.114 0.000 1.022 128 V CB -1.930 29.781 31.823 -0.186 0.000 0.641 128 V HN 1.037 nan 8.190 nan 0.000 0.445 129 A N -0.559 122.215 122.820 -0.076 0.000 1.883 129 A HA -0.294 4.044 4.320 0.030 0.000 0.217 129 A C 2.181 179.746 177.584 -0.033 0.000 1.186 129 A CA 2.579 54.584 52.037 -0.053 0.000 0.624 129 A CB -0.597 18.370 19.000 -0.054 0.000 0.822 129 A HN 0.493 nan 8.150 nan 0.000 0.444 130 M N 0.409 119.989 119.600 -0.033 0.000 2.117 130 M HA -0.025 4.473 4.480 0.030 0.000 0.262 130 M C 2.139 178.437 176.300 -0.004 0.000 1.065 130 M CA 1.713 57.001 55.300 -0.019 0.000 1.114 130 M CB -0.913 31.673 32.600 -0.024 0.000 1.361 130 M HN 0.381 nan 8.290 nan 0.000 0.408 131 A N -0.059 122.760 122.820 -0.002 0.000 1.865 131 A HA -0.038 4.300 4.320 0.030 0.000 0.217 131 A C 2.430 180.037 177.584 0.037 0.000 1.191 131 A CA 2.609 54.661 52.037 0.025 0.000 0.623 131 A CB -1.609 17.410 19.000 0.032 0.000 0.826 131 A HN 0.683 nan 8.150 nan 0.000 0.444 132 A N -0.284 122.550 122.820 0.023 0.000 1.902 132 A HA -0.200 4.138 4.320 0.030 0.000 0.217 132 A C 2.168 179.770 177.584 0.030 0.000 1.181 132 A CA 2.111 54.167 52.037 0.033 0.000 0.623 132 A CB -0.505 18.502 19.000 0.011 0.000 0.818 132 A HN 0.592 nan 8.150 nan 0.000 0.443 133 K N -0.647 119.761 120.400 0.013 0.000 2.057 133 K HA -0.164 4.173 4.320 0.030 0.000 0.207 133 K C 1.919 178.527 176.600 0.014 0.000 1.049 133 K CA 1.700 57.992 56.287 0.008 0.000 0.931 133 K CB -0.295 32.203 32.500 -0.002 0.000 0.714 133 K HN 0.355 nan 8.250 nan 0.000 0.440 134 L N 1.447 122.683 121.223 0.021 0.000 2.027 134 L HA -0.083 4.275 4.340 0.030 0.000 0.206 134 L C 1.956 178.848 176.870 0.036 0.000 1.074 134 L CA 2.029 56.885 54.840 0.028 0.000 0.745 134 L CB -0.959 41.121 42.059 0.035 0.000 0.898 134 L HN 0.134 nan 8.230 nan 0.000 0.433 135 T N 0.102 114.690 114.554 0.057 0.000 2.881 135 T HA -0.119 4.249 4.350 0.030 0.000 0.270 135 T C 1.883 176.605 174.700 0.037 0.000 1.068 135 T CA 1.164 63.309 62.100 0.076 0.000 1.131 135 T CB -0.472 68.485 68.868 0.148 0.000 0.871 135 T HN 0.526 nan 8.240 nan 0.000 0.479 136 A N 1.718 124.557 122.820 0.033 0.000 1.929 136 A HA -0.034 4.304 4.320 0.030 0.000 0.216 136 A C 2.393 179.969 177.584 -0.014 0.000 1.176 136 A CA 1.022 53.068 52.037 0.015 0.000 0.628 136 A CB -0.375 18.635 19.000 0.016 0.000 0.816 136 A HN 0.385 nan 8.150 nan 0.000 0.444 137 R N -0.602 119.891 120.500 -0.013 0.000 2.075 137 R HA -0.068 4.290 4.340 0.030 0.000 0.232 137 R C 2.010 178.282 176.300 -0.046 0.000 1.126 137 R CA 1.421 57.503 56.100 -0.030 0.000 0.963 137 R CB -0.531 29.758 30.300 -0.019 0.000 0.858 137 R HN 0.383 nan 8.270 nan 0.000 0.435 138 V N 1.003 120.907 119.914 -0.017 0.000 2.343 138 V HA -0.237 3.901 4.120 0.030 0.000 0.247 138 V C 2.413 178.482 176.094 -0.042 0.000 1.051 138 V CA 2.024 64.336 62.300 0.020 0.000 1.036 138 V CB -0.678 31.162 31.823 0.028 0.000 0.654 138 V HN 0.407 nan 8.190 nan 0.000 0.451 139 A N -0.257 122.485 122.820 -0.130 0.000 1.930 139 A HA -0.245 4.093 4.320 0.030 0.000 0.217 139 A C 2.186 179.722 177.584 -0.079 0.000 1.175 139 A CA 1.883 53.819 52.037 -0.168 0.000 0.627 139 A CB -0.480 18.426 19.000 -0.158 0.000 0.815 139 A HN 0.554 nan 8.150 nan 0.000 0.443 140 Q N -0.387 119.371 119.800 -0.070 0.000 2.084 140 Q HA -0.136 4.222 4.340 0.030 0.000 0.202 140 Q C 1.796 177.728 176.000 -0.113 0.000 0.978 140 Q CA 1.999 57.762 55.803 -0.067 0.000 0.844 140 Q CB -0.501 28.201 28.738 -0.060 0.000 0.898 140 Q HN 0.486 nan 8.270 nan 0.000 0.426 141 L N -0.995 120.110 121.223 -0.196 0.000 2.068 141 L HA -0.014 4.344 4.340 0.030 0.000 0.204 141 L C 1.174 177.777 176.870 -0.444 0.000 1.076 141 L CA 1.653 56.261 54.840 -0.386 0.000 0.753 141 L CB -0.292 41.401 42.059 -0.610 0.000 0.910 141 L HN 0.308 nan 8.230 nan 0.000 0.439 142 Y N -0.705 119.567 120.300 -0.048 0.000 2.458 142 Y HA 0.463 5.031 4.550 0.029 0.000 0.256 142 Y C 1.270 177.148 175.900 -0.038 0.000 1.159 142 Y CA -0.303 57.775 58.100 -0.038 0.000 1.261 142 Y CB -0.538 37.898 38.460 -0.040 0.000 1.119 142 Y HN 0.102 nan 8.280 nan 0.000 0.524 143 G N 0.320 109.150 108.800 0.050 0.000 2.477 143 G HA2 0.491 4.469 3.960 0.030 0.000 0.304 143 G HA3 0.491 4.469 3.960 0.030 0.000 0.304 143 G C -0.738 174.196 174.900 0.057 0.000 1.175 143 G CA -0.556 44.570 45.100 0.044 0.000 0.907 143 G HN 0.188 nan 8.290 nan 0.000 0.509 144 E N 0.030 120.276 120.200 0.077 0.000 2.171 144 E HA 0.297 4.665 4.350 0.030 0.000 0.271 144 E C -0.139 176.514 176.600 0.089 0.000 0.916 144 E CA -0.562 55.883 56.400 0.075 0.000 0.774 144 E CB 2.131 31.878 29.700 0.079 0.000 1.128 144 E HN 0.360 nan 8.360 nan 0.000 0.403 145 R N 2.022 122.570 120.500 0.079 0.000 2.582 145 R HA 0.315 4.672 4.340 0.030 0.000 0.271 145 R C -0.143 176.227 176.300 0.117 0.000 1.078 145 R CA -0.492 55.667 56.100 0.099 0.000 1.127 145 R CB 0.583 30.927 30.300 0.074 0.000 1.038 145 R HN 0.355 nan 8.270 nan 0.000 0.500 146 L N 2.781 124.102 121.223 0.164 0.000 2.290 146 L HA 0.040 4.397 4.340 0.030 0.000 0.284 146 L C 1.099 178.059 176.870 0.149 0.000 1.078 146 L CA -0.277 54.674 54.840 0.186 0.000 0.815 146 L CB 0.935 43.167 42.059 0.287 0.000 1.162 146 L HN 0.616 nan 8.230 nan 0.000 0.435 147 D N 1.828 122.291 120.400 0.106 0.000 2.092 147 D HA -0.201 4.457 4.640 0.030 0.000 0.193 147 D C 1.320 177.629 176.300 0.014 0.000 0.994 147 D CA 1.855 55.888 54.000 0.054 0.000 0.828 147 D CB 0.062 40.886 40.800 0.041 0.000 0.963 147 D HN 0.673 nan 8.370 nan 0.000 0.450 148 D N -0.100 120.304 120.400 0.007 0.000 2.269 148 D HA -0.150 4.507 4.640 0.030 0.000 0.208 148 D C 0.376 176.388 176.300 -0.480 0.000 0.963 148 D CA 0.432 54.311 54.000 -0.201 0.000 0.864 148 D CB -0.371 40.328 40.800 -0.169 0.000 0.936 148 D HN 0.235 nan 8.370 nan 0.000 0.505 149 F N 0.038 120.049 119.950 0.101 0.000 2.660 149 F HA 0.324 4.864 4.527 0.022 0.000 0.352 149 F C -1.888 173.992 175.800 0.134 0.000 1.257 149 F CA -2.242 55.844 58.000 0.144 0.000 1.200 149 F CB 2.093 41.238 39.000 0.242 0.000 1.473 149 F HN -0.262 nan 8.300 nan 0.000 0.561 150 P HA -0.213 nan 4.420 nan 0.000 0.219 150 P C 0.755 178.099 177.300 0.073 0.000 1.144 150 P CA 1.495 64.650 63.100 0.092 0.000 0.806 150 P CB 0.180 31.900 31.700 0.033 0.000 0.771 151 E N -2.986 117.248 120.200 0.058 0.000 2.427 151 E HA -0.056 4.312 4.350 0.030 0.000 0.196 151 E C -0.026 176.452 176.600 -0.204 0.000 1.028 151 E CA 0.573 56.915 56.400 -0.097 0.000 0.864 151 E CB -0.505 29.082 29.700 -0.188 0.000 0.813 151 E HN 0.346 nan 8.360 nan 0.000 0.514 152 Y N 0.162 120.530 120.300 0.112 0.000 2.387 152 Y HA 0.500 5.069 4.550 0.032 0.000 0.336 152 Y C -0.189 175.763 175.900 0.087 0.000 1.067 152 Y CA -1.372 56.783 58.100 0.091 0.000 1.114 152 Y CB 1.372 39.887 38.460 0.091 0.000 1.208 152 Y HN -0.072 nan 8.280 nan 0.000 0.458 153 I N 2.145 122.877 120.570 0.270 0.000 2.545 153 I HA 0.485 4.673 4.170 0.030 0.000 0.292 153 I C -1.091 175.138 176.117 0.187 0.000 1.040 153 I CA -0.563 60.843 61.300 0.177 0.000 1.068 153 I CB 0.897 38.960 38.000 0.106 0.000 1.251 153 I HN 0.611 nan 8.210 nan 0.000 0.424 154 C N 6.106 125.504 119.300 0.163 0.000 2.536 154 C HA 0.271 4.748 4.460 0.030 0.000 0.396 154 C C 0.288 175.399 174.990 0.202 0.000 1.279 154 C CA -0.426 58.702 59.018 0.182 0.000 2.148 154 C CB 0.109 27.946 27.740 0.162 0.000 2.584 154 C HN 0.630 nan 8.230 nan 0.000 0.579 155 F N 4.097 124.115 119.950 0.113 0.000 2.602 155 F HA 0.212 4.756 4.527 0.029 0.000 0.367 155 F C -1.693 174.199 175.800 0.152 0.000 1.126 155 F CA -1.019 57.051 58.000 0.117 0.000 1.321 155 F CB 0.253 39.312 39.000 0.097 0.000 1.094 155 F HN 0.458 nan 8.300 nan 0.000 0.594 156 P HA 0.002 nan 4.420 nan 0.000 0.264 156 P C -0.795 176.717 177.300 0.354 0.000 1.183 156 P CA 0.144 63.279 63.100 0.058 0.000 0.763 156 P CB 0.332 31.988 31.700 -0.073 0.000 0.807 157 T N 1.084 115.792 114.554 0.257 0.000 2.899 157 T HA 0.272 4.640 4.350 0.030 0.000 0.284 157 T C -1.889 172.873 174.700 0.104 0.000 1.004 157 T CA -1.873 60.359 62.100 0.221 0.000 1.043 157 T CB 0.595 69.522 68.868 0.099 0.000 1.013 157 T HN 0.126 nan 8.240 nan 0.000 0.518 158 P HA -0.140 nan 4.420 nan 0.000 0.215 158 P C 1.585 178.771 177.300 -0.189 0.000 1.157 158 P CA 1.221 64.021 63.100 -0.500 0.000 0.874 158 P CB -0.003 31.258 31.700 -0.732 0.000 0.790 159 Q N -0.908 118.817 119.800 -0.125 0.000 2.061 159 Q HA -0.212 4.146 4.340 0.030 0.000 0.204 159 Q C 2.356 178.328 176.000 -0.046 0.000 0.984 159 Q CA 1.644 57.403 55.803 -0.072 0.000 0.846 159 Q CB -0.754 27.958 28.738 -0.044 0.000 0.902 159 Q HN 0.043 nan 8.270 nan 0.000 0.421 160 R N 0.821 121.310 120.500 -0.018 0.000 2.070 160 R HA -0.046 4.311 4.340 0.030 0.000 0.232 160 R C 1.784 178.016 176.300 -0.114 0.000 1.138 160 R CA 1.483 57.577 56.100 -0.009 0.000 0.936 160 R CB -0.752 29.585 30.300 0.062 0.000 0.839 160 R HN 0.325 nan 8.270 nan 0.000 0.429 161 L N 0.229 121.380 121.223 -0.121 0.000 2.633 161 L HA 0.003 4.361 4.340 0.030 0.000 0.235 161 L C 1.988 178.778 176.870 -0.133 0.000 1.163 161 L CA 0.741 55.455 54.840 -0.210 0.000 0.859 161 L CB -0.348 41.714 42.059 0.005 0.000 0.973 161 L HN 0.332 nan 8.230 nan 0.000 0.451 162 A N -0.391 122.373 122.820 -0.093 0.000 2.030 162 A HA 0.202 4.539 4.320 0.030 0.000 0.215 162 A C 2.145 179.692 177.584 -0.062 0.000 1.164 162 A CA 1.009 53.006 52.037 -0.067 0.000 0.697 162 A CB -0.124 18.835 19.000 -0.067 0.000 0.827 162 A HN 0.309 nan 8.150 nan 0.000 0.457 163 A N -0.716 122.062 122.820 -0.070 0.000 2.387 163 A HA 0.672 5.010 4.320 0.030 0.000 0.234 163 A C 1.052 178.609 177.584 -0.045 0.000 1.253 163 A CA 0.491 52.504 52.037 -0.040 0.000 0.894 163 A CB -0.634 18.357 19.000 -0.015 0.000 0.963 163 A HN 0.780 nan 8.150 nan 0.000 0.508 164 A N 0.592 123.328 122.820 -0.139 0.000 2.425 164 A HA 0.418 4.756 4.320 0.030 0.000 0.249 164 A C -0.096 177.474 177.584 -0.023 0.000 1.084 164 A CA -0.135 51.806 52.037 -0.159 0.000 0.781 164 A CB -0.032 18.575 19.000 -0.655 0.000 1.019 164 A HN 0.374 nan 8.150 nan 0.000 0.490 165 D N 2.775 123.220 120.400 0.075 0.000 2.371 165 D HA 0.257 4.915 4.640 0.030 0.000 0.256 165 D C -1.625 174.714 176.300 0.065 0.000 1.193 165 D CA -1.529 52.510 54.000 0.064 0.000 0.881 165 D CB 0.920 41.767 40.800 0.077 0.000 1.143 165 D HN 0.133 nan 8.370 nan 0.000 0.473 166 P HA -0.228 nan 4.420 nan 0.000 0.218 166 P C 1.209 178.540 177.300 0.051 0.000 1.154 166 P CA 1.339 64.462 63.100 0.038 0.000 0.872 166 P CB 0.183 31.899 31.700 0.027 0.000 0.790 167 Q N -1.097 118.732 119.800 0.048 0.000 2.124 167 Q HA -0.111 4.247 4.340 0.030 0.000 0.202 167 Q C 2.233 178.269 176.000 0.060 0.000 0.977 167 Q CA 1.762 57.592 55.803 0.045 0.000 0.850 167 Q CB -1.107 27.652 28.738 0.035 0.000 0.901 167 Q HN 0.207 nan 8.270 nan 0.000 0.429 168 A N 1.066 123.938 122.820 0.087 0.000 1.865 168 A HA -0.171 4.167 4.320 0.030 0.000 0.217 168 A C 2.267 179.928 177.584 0.129 0.000 1.191 168 A CA 1.332 53.435 52.037 0.111 0.000 0.623 168 A CB -0.866 18.249 19.000 0.191 0.000 0.826 168 A HN 0.322 nan 8.150 nan 0.000 0.444 169 L N -0.653 120.675 121.223 0.174 0.000 2.083 169 L HA -0.202 4.156 4.340 0.030 0.000 0.209 169 L C 2.624 179.547 176.870 0.090 0.000 1.083 169 L CA 1.831 56.768 54.840 0.163 0.000 0.752 169 L CB -0.407 41.733 42.059 0.135 0.000 0.899 169 L HN 0.506 nan 8.230 nan 0.000 0.433 170 K N 0.640 121.081 120.400 0.069 0.000 2.020 170 K HA -0.246 4.092 4.320 0.030 0.000 0.212 170 K C 2.111 178.734 176.600 0.037 0.000 1.050 170 K CA 1.663 57.978 56.287 0.046 0.000 0.929 170 K CB -0.202 32.321 32.500 0.038 0.000 0.714 170 K HN 0.266 nan 8.250 nan 0.000 0.443 171 A N 1.267 124.108 122.820 0.034 0.000 2.084 171 A HA -0.135 4.203 4.320 0.030 0.000 0.221 171 A C 2.014 179.608 177.584 0.016 0.000 1.161 171 A CA 1.364 53.413 52.037 0.020 0.000 0.653 171 A CB -0.610 18.399 19.000 0.015 0.000 0.802 171 A HN 0.388 nan 8.150 nan 0.000 0.457 172 L N -1.701 119.536 121.223 0.025 0.000 2.465 172 L HA 0.109 4.467 4.340 0.030 0.000 0.224 172 L C 1.435 178.315 176.870 0.018 0.000 1.145 172 L CA 0.670 55.521 54.840 0.018 0.000 0.834 172 L CB -0.346 41.731 42.059 0.031 0.000 0.944 172 L HN 0.604 nan 8.230 nan 0.000 0.451 173 G N 0.731 109.544 108.800 0.021 0.000 2.330 173 G HA2 -0.071 3.907 3.960 0.030 0.000 0.125 173 G HA3 -0.071 3.907 3.960 0.030 0.000 0.125 173 G C -0.271 174.643 174.900 0.023 0.000 1.060 173 G CA -0.053 45.057 45.100 0.017 0.000 0.743 173 G HN 0.217 nan 8.290 nan 0.000 0.480 174 M N -2.076 117.541 119.600 0.028 0.000 2.569 174 M HA 0.805 5.303 4.480 0.030 0.000 0.279 174 M C -3.214 173.103 176.300 0.030 0.000 1.253 174 M CA -2.210 53.109 55.300 0.032 0.000 0.867 174 M CB 1.511 34.137 32.600 0.043 0.000 1.727 174 M HN -0.098 nan 8.290 nan 0.000 0.467 175 P HA 0.158 nan 4.420 nan 0.000 0.272 175 P C 0.415 177.733 177.300 0.030 0.000 1.240 175 P CA -0.604 62.512 63.100 0.025 0.000 0.791 175 P CB 0.613 32.327 31.700 0.024 0.000 0.978 176 L N 1.704 122.943 121.223 0.026 0.000 2.042 176 L HA -0.201 4.156 4.340 0.030 0.000 0.210 176 L C 1.908 178.795 176.870 0.028 0.000 1.076 176 L CA 1.976 56.832 54.840 0.026 0.000 0.749 176 L CB -0.759 41.312 42.059 0.020 0.000 0.893 176 L HN 0.211 nan 8.230 nan 0.000 0.432 177 K N -0.457 119.959 120.400 0.027 0.000 2.020 177 K HA -0.272 4.065 4.320 0.030 0.000 0.212 177 K C 2.294 178.918 176.600 0.041 0.000 1.050 177 K CA 1.945 58.249 56.287 0.029 0.000 0.929 177 K CB -0.511 32.006 32.500 0.028 0.000 0.714 177 K HN 0.248 nan 8.250 nan 0.000 0.443 178 R N 0.953 121.480 120.500 0.045 0.000 2.096 178 R HA -0.135 4.222 4.340 0.030 0.000 0.240 178 R C 2.209 178.545 176.300 0.059 0.000 1.139 178 R CA 1.753 57.887 56.100 0.057 0.000 0.952 178 R CB -0.549 29.783 30.300 0.054 0.000 0.854 178 R HN 0.287 nan 8.270 nan 0.000 0.436 179 A N 0.205 123.055 122.820 0.051 0.000 2.015 179 A HA -0.140 4.197 4.320 0.030 0.000 0.219 179 A C 1.776 179.388 177.584 0.047 0.000 1.163 179 A CA 1.602 53.669 52.037 0.050 0.000 0.646 179 A CB -0.349 18.679 19.000 0.048 0.000 0.806 179 A HN 0.536 nan 8.150 nan 0.000 0.448 180 E N -0.418 119.810 120.200 0.046 0.000 2.230 180 E HA 0.077 4.445 4.350 0.030 0.000 0.192 180 E C 2.248 178.893 176.600 0.075 0.000 0.987 180 E CA 0.554 56.980 56.400 0.045 0.000 0.841 180 E CB -0.169 29.545 29.700 0.024 0.000 0.783 180 E HN 0.605 nan 8.360 nan 0.000 0.481 181 A N 1.570 124.440 122.820 0.083 0.000 1.873 181 A HA -0.146 4.192 4.320 0.030 0.000 0.215 181 A C 2.207 179.881 177.584 0.149 0.000 1.186 181 A CA 0.980 53.092 52.037 0.126 0.000 0.616 181 A CB -0.636 18.430 19.000 0.109 0.000 0.823 181 A HN 0.107 nan 8.150 nan 0.000 0.442 182 L N -0.503 120.785 121.223 0.108 0.000 2.017 182 L HA -0.195 4.163 4.340 0.030 0.000 0.208 182 L C 2.508 179.448 176.870 0.116 0.000 1.073 182 L CA 1.376 56.281 54.840 0.107 0.000 0.745 182 L CB -0.668 41.436 42.059 0.075 0.000 0.894 182 L HN 0.358 nan 8.230 nan 0.000 0.432 183 I N -0.645 119.974 120.570 0.081 0.000 2.208 183 I HA -0.342 3.846 4.170 0.030 0.000 0.245 183 I C 2.682 178.844 176.117 0.076 0.000 1.097 183 I CA 1.538 62.870 61.300 0.054 0.000 1.363 183 I CB -0.444 37.574 38.000 0.030 0.000 1.051 183 I HN 0.341 nan 8.210 nan 0.000 0.413 184 H N 1.024 120.100 119.070 0.009 0.000 2.357 184 H HA -0.180 4.394 4.556 0.030 0.000 0.301 184 H C 1.940 177.285 175.328 0.028 0.000 1.082 184 H CA 1.583 57.613 56.048 -0.029 0.000 1.342 184 H CB -0.165 29.549 29.762 -0.080 0.000 1.389 184 H HN 0.178 nan 8.280 nan 0.000 0.511 185 L N 0.375 121.612 121.223 0.023 0.000 2.079 185 L HA -0.086 4.272 4.340 0.030 0.000 0.210 185 L C 2.461 179.404 176.870 0.122 0.000 1.081 185 L CA 1.908 56.801 54.840 0.090 0.000 0.752 185 L CB -1.113 41.062 42.059 0.193 0.000 0.896 185 L HN 0.407 nan 8.230 nan 0.000 0.433 186 A N -0.547 122.360 122.820 0.144 0.000 1.902 186 A HA -0.265 4.073 4.320 0.030 0.000 0.217 186 A C 2.121 179.621 177.584 -0.140 0.000 1.181 186 A CA 2.224 54.269 52.037 0.014 0.000 0.623 186 A CB -0.956 18.068 19.000 0.039 0.000 0.818 186 A HN 0.649 nan 8.150 nan 0.000 0.443 187 N N -0.324 118.303 118.700 -0.121 0.000 2.270 187 N HA 0.059 4.817 4.740 0.030 0.000 0.181 187 N C 1.805 177.224 175.510 -0.151 0.000 1.016 187 N CA 0.959 53.930 53.050 -0.133 0.000 0.870 187 N CB -0.199 38.224 38.487 -0.106 0.000 0.979 187 N HN 0.483 nan 8.380 nan 0.000 0.431 188 A N 0.808 123.507 122.820 -0.203 0.000 1.930 188 A HA 0.042 4.380 4.320 0.030 0.000 0.217 188 A C 2.260 179.835 177.584 -0.015 0.000 1.175 188 A CA 1.575 53.551 52.037 -0.101 0.000 0.627 188 A CB -0.816 18.189 19.000 0.007 0.000 0.815 188 A HN 0.323 nan 8.150 nan 0.000 0.443 189 A N -0.053 122.739 122.820 -0.047 0.000 1.877 189 A HA -0.038 4.300 4.320 0.030 0.000 0.216 189 A C 2.159 179.678 177.584 -0.107 0.000 1.186 189 A CA 1.455 53.446 52.037 -0.077 0.000 0.620 189 A CB -0.646 18.183 19.000 -0.285 0.000 0.822 189 A HN 0.468 nan 8.150 nan 0.000 0.443 190 L N -0.764 120.372 121.223 -0.144 0.000 2.012 190 L HA -0.238 4.120 4.340 0.030 0.000 0.210 190 L C 2.598 179.433 176.870 -0.058 0.000 1.073 190 L CA 1.900 56.674 54.840 -0.109 0.000 0.748 190 L CB -0.613 41.381 42.059 -0.108 0.000 0.891 190 L HN 0.474 nan 8.230 nan 0.000 0.431 191 E N -0.560 119.614 120.200 -0.044 0.000 2.208 191 E HA -0.062 4.306 4.350 0.030 0.000 0.193 191 E C 1.325 177.927 176.600 0.003 0.000 0.988 191 E CA 0.636 57.025 56.400 -0.017 0.000 0.828 191 E CB 0.078 29.771 29.700 -0.011 0.000 0.763 191 E HN 0.600 nan 8.360 nan 0.000 0.478 192 G N 1.105 109.913 108.800 0.014 0.000 2.134 192 G HA2 -0.266 3.712 3.960 0.030 0.000 0.209 192 G HA3 -0.266 3.712 3.960 0.030 0.000 0.209 192 G C 0.950 175.888 174.900 0.063 0.000 0.993 192 G CA 0.616 45.737 45.100 0.035 0.000 0.669 192 G HN 0.364 nan 8.290 nan 0.000 0.519 193 T N -2.157 112.451 114.554 0.090 0.000 3.043 193 T HA 0.403 4.771 4.350 0.030 0.000 0.263 193 T C 1.110 175.915 174.700 0.175 0.000 1.094 193 T CA 0.931 63.118 62.100 0.146 0.000 1.127 193 T CB 0.448 69.443 68.868 0.212 0.000 0.905 193 T HN 0.918 nan 8.240 nan 0.000 0.490 194 L N 3.352 124.675 121.223 0.167 0.000 2.260 194 L HA 0.483 4.841 4.340 0.030 0.000 0.289 194 L C -2.783 174.229 176.870 0.236 0.000 1.057 194 L CA -2.480 52.473 54.840 0.188 0.000 0.811 194 L CB 0.721 42.885 42.059 0.175 0.000 1.184 194 L HN -0.145 nan 8.230 nan 0.000 0.429 195 P HA 0.095 nan 4.420 nan 0.000 0.265 195 P C 0.351 177.866 177.300 0.359 0.000 1.222 195 P CA 0.012 63.232 63.100 0.201 0.000 0.767 195 P CB 0.521 32.200 31.700 -0.035 0.000 0.801 196 M N 0.710 120.427 119.600 0.196 0.000 2.492 196 M HA 0.033 4.531 4.480 0.030 0.000 0.262 196 M C 0.982 177.372 176.300 0.151 0.000 1.090 196 M CA 1.048 56.474 55.300 0.210 0.000 1.110 196 M CB -0.772 31.906 32.600 0.130 0.000 1.407 196 M HN 0.245 nan 8.290 nan 0.000 0.470 197 T N -0.083 114.476 114.554 0.009 0.000 2.907 197 T HA 0.528 4.896 4.350 0.030 0.000 0.292 197 T C -0.553 173.926 174.700 -0.368 0.000 1.043 197 T CA -0.755 61.296 62.100 -0.082 0.000 1.003 197 T CB 1.690 70.512 68.868 -0.075 0.000 1.084 197 T HN 0.148 nan 8.240 nan 0.000 0.483 198 I N 5.845 126.200 120.570 -0.358 0.000 2.741 198 I HA 0.229 4.417 4.170 0.030 0.000 0.288 198 I C -1.713 174.075 176.117 -0.549 0.000 1.192 198 I CA -1.307 59.636 61.300 -0.595 0.000 1.426 198 I CB 0.842 38.712 38.000 -0.215 0.000 1.367 198 I HN 0.510 nan 8.210 nan 0.000 0.563 199 P HA 0.172 nan 4.420 nan 0.000 0.281 199 P C 0.448 177.571 177.300 -0.295 0.000 1.249 199 P CA -0.427 62.386 63.100 -0.478 0.000 0.810 199 P CB 1.270 32.626 31.700 -0.573 0.000 1.008 200 G N 1.203 109.887 108.800 -0.194 0.000 2.442 200 G HA2 -0.177 3.800 3.960 0.030 0.000 0.219 200 G HA3 -0.177 3.800 3.960 0.030 0.000 0.219 200 G C 0.452 175.285 174.900 -0.112 0.000 1.141 200 G CA 0.664 45.687 45.100 -0.129 0.000 0.763 200 G HN 0.626 nan 8.290 nan 0.000 0.554 201 D N 0.158 120.487 120.400 -0.119 0.000 2.464 201 D HA 0.329 4.986 4.640 0.030 0.000 0.243 201 D C 1.470 177.722 176.300 -0.080 0.000 1.104 201 D CA -0.462 53.490 54.000 -0.081 0.000 0.883 201 D CB 1.669 42.435 40.800 -0.056 0.000 1.050 201 D HN -0.037 nan 8.370 nan 0.000 0.524 202 V N 3.745 123.626 119.914 -0.054 0.000 2.295 202 V HA -0.205 3.933 4.120 0.030 0.000 0.246 202 V C 2.343 178.494 176.094 0.094 0.000 1.049 202 V CA 1.305 63.622 62.300 0.028 0.000 1.024 202 V CB -0.277 31.593 31.823 0.078 0.000 0.648 202 V HN 0.514 nan 8.190 nan 0.000 0.447 203 E N -0.071 120.159 120.200 0.050 0.000 2.070 203 E HA -0.250 4.118 4.350 0.030 0.000 0.197 203 E C 2.334 178.967 176.600 0.055 0.000 1.004 203 E CA 1.345 57.776 56.400 0.052 0.000 0.805 203 E CB -0.423 29.291 29.700 0.023 0.000 0.744 203 E HN 0.560 nan 8.360 nan 0.000 0.451 204 Q N 0.114 119.933 119.800 0.032 0.000 2.030 204 Q HA -0.107 4.250 4.340 0.030 0.000 0.204 204 Q C 2.184 178.216 176.000 0.053 0.000 0.986 204 Q CA 1.559 57.380 55.803 0.029 0.000 0.843 204 Q CB -0.508 28.233 28.738 0.005 0.000 0.904 204 Q HN 0.279 nan 8.270 nan 0.000 0.420 205 A N 0.731 123.587 122.820 0.060 0.000 1.883 205 A HA -0.192 4.146 4.320 0.030 0.000 0.217 205 A C 2.214 179.935 177.584 0.229 0.000 1.186 205 A CA 1.777 53.886 52.037 0.120 0.000 0.624 205 A CB -0.586 18.428 19.000 0.024 0.000 0.822 205 A HN 0.343 nan 8.150 nan 0.000 0.444 206 M N -0.663 119.092 119.600 0.259 0.000 2.108 206 M HA -0.198 4.300 4.480 0.030 0.000 0.261 206 M C 2.333 178.682 176.300 0.081 0.000 1.066 206 M CA 2.118 57.523 55.300 0.176 0.000 1.107 206 M CB -0.461 32.218 32.600 0.132 0.000 1.356 206 M HN 0.548 nan 8.290 nan 0.000 0.406 207 K N 0.248 120.693 120.400 0.075 0.000 2.020 207 K HA -0.186 4.151 4.320 0.030 0.000 0.212 207 K C 1.694 178.326 176.600 0.053 0.000 1.050 207 K CA 2.214 58.535 56.287 0.056 0.000 0.929 207 K CB -0.240 32.290 32.500 0.051 0.000 0.714 207 K HN 0.256 nan 8.250 nan 0.000 0.443 208 T N 2.239 116.826 114.554 0.056 0.000 2.788 208 T HA -0.120 4.248 4.350 0.030 0.000 0.268 208 T C 1.777 176.459 174.700 -0.030 0.000 1.044 208 T CA 1.073 63.208 62.100 0.059 0.000 1.139 208 T CB -0.112 68.797 68.868 0.068 0.000 0.867 208 T HN 0.216 nan 8.240 nan 0.000 0.454 209 L N 0.647 121.794 121.223 -0.126 0.000 2.083 209 L HA -0.138 4.220 4.340 0.030 0.000 0.209 209 L C 2.525 179.252 176.870 -0.238 0.000 1.083 209 L CA 1.508 56.111 54.840 -0.394 0.000 0.752 209 L CB -0.312 41.610 42.059 -0.227 0.000 0.899 209 L HN 0.354 nan 8.230 nan 0.000 0.433 210 Q N -1.367 118.409 119.800 -0.039 0.000 2.472 210 Q HA -0.117 4.241 4.340 0.030 0.000 0.208 210 Q C 1.713 177.788 176.000 0.125 0.000 0.958 210 Q CA 1.410 57.239 55.803 0.044 0.000 0.932 210 Q CB 0.105 28.870 28.738 0.045 0.000 1.007 210 Q HN 0.557 nan 8.270 nan 0.000 0.508 211 T N -2.083 112.582 114.554 0.185 0.000 3.160 211 T HA 0.046 4.413 4.350 0.030 0.000 0.257 211 T C 0.197 175.105 174.700 0.346 0.000 1.147 211 T CA -0.133 62.103 62.100 0.228 0.000 1.064 211 T CB -0.070 68.930 68.868 0.220 0.000 0.949 211 T HN -0.122 nan 8.240 nan 0.000 0.526 212 F N 3.351 123.324 119.950 0.040 0.000 2.375 212 F HA 0.455 5.000 4.527 0.029 0.000 0.333 212 F C -2.004 173.786 175.800 -0.017 0.000 1.104 212 F CA -3.373 54.651 58.000 0.039 0.000 1.149 212 F CB 0.697 39.783 39.000 0.145 0.000 1.190 212 F HN -0.026 nan 8.300 nan 0.000 0.533 213 P HA 0.210 nan 4.420 nan 0.000 0.276 213 P C 0.415 177.758 177.300 0.071 0.000 1.253 213 P CA 0.289 63.382 63.100 -0.013 0.000 0.766 213 P CB 0.932 32.545 31.700 -0.145 0.000 0.845 214 G N 3.217 112.061 108.800 0.074 0.000 2.157 214 G HA2 -0.206 3.772 3.960 0.030 0.000 0.239 214 G HA3 -0.206 3.772 3.960 0.030 0.000 0.239 214 G C -0.031 174.931 174.900 0.103 0.000 0.982 214 G CA -0.357 44.793 45.100 0.084 0.000 0.650 214 G HN 0.534 nan 8.290 nan 0.000 0.527 215 I N 1.908 122.545 120.570 0.112 0.000 2.405 215 I HA 0.525 4.713 4.170 0.030 0.000 0.280 215 I C 1.135 177.301 176.117 0.082 0.000 1.027 215 I CA -0.322 61.032 61.300 0.089 0.000 1.161 215 I CB 1.140 39.178 38.000 0.064 0.000 1.300 215 I HN 0.149 nan 8.210 nan 0.000 0.463 216 G N 3.633 112.494 108.800 0.101 0.000 2.532 216 G HA2 0.225 4.203 3.960 0.030 0.000 0.291 216 G HA3 0.225 4.203 3.960 0.030 0.000 0.291 216 G C 0.733 175.693 174.900 0.100 0.000 1.349 216 G CA -0.314 44.849 45.100 0.105 0.000 1.038 216 G HN 0.538 nan 8.290 nan 0.000 0.518 217 R N -1.161 119.403 120.500 0.107 0.000 2.081 217 R HA -0.102 4.256 4.340 0.030 0.000 0.235 217 R C 2.078 178.439 176.300 0.103 0.000 1.131 217 R CA 1.989 58.144 56.100 0.091 0.000 0.960 217 R CB -0.875 29.482 30.300 0.095 0.000 0.856 217 R HN 0.691 nan 8.270 nan 0.000 0.436 218 W N 0.528 121.819 121.300 -0.014 0.000 2.354 218 W HA -0.152 4.526 4.660 0.030 0.000 0.315 218 W C 1.908 178.435 176.519 0.014 0.000 1.206 218 W CA 2.499 59.824 57.345 -0.033 0.000 1.290 218 W CB -0.800 28.597 29.460 -0.105 0.000 1.152 218 W HN 0.044 nan 8.180 nan 0.000 0.489 219 T N 0.854 115.473 114.554 0.108 0.000 2.684 219 T HA -0.263 4.105 4.350 0.030 0.000 0.267 219 T C 1.921 176.544 174.700 -0.128 0.000 1.036 219 T CA 2.255 64.323 62.100 -0.053 0.000 1.148 219 T CB -1.081 67.860 68.868 0.122 0.000 0.863 219 T HN 0.287 nan 8.240 nan 0.000 0.436 220 A N 2.110 124.887 122.820 -0.072 0.000 1.865 220 A HA -0.194 4.143 4.320 0.030 0.000 0.217 220 A C 2.169 179.683 177.584 -0.117 0.000 1.191 220 A CA 2.047 54.042 52.037 -0.071 0.000 0.623 220 A CB -0.971 18.010 19.000 -0.031 0.000 0.826 220 A HN 0.655 nan 8.150 nan 0.000 0.444 221 N N -1.992 116.619 118.700 -0.149 0.000 2.084 221 N HA -0.204 4.553 4.740 0.030 0.000 0.190 221 N C 1.828 177.174 175.510 -0.274 0.000 1.030 221 N CA 1.612 54.551 53.050 -0.184 0.000 0.849 221 N CB -0.335 38.059 38.487 -0.156 0.000 1.012 221 N HN 0.577 nan 8.380 nan 0.000 0.423 222 Y N 1.175 121.142 120.300 -0.555 0.000 2.181 222 Y HA -0.224 4.345 4.550 0.030 0.000 0.288 222 Y C 2.132 177.780 175.900 -0.420 0.000 1.146 222 Y CA 1.208 58.952 58.100 -0.594 0.000 1.164 222 Y CB -0.604 37.248 38.460 -1.013 0.000 0.982 222 Y HN 0.070 nan 8.280 nan 0.000 0.515 223 F N 0.474 120.126 119.950 -0.497 0.000 2.134 223 F HA -0.135 4.410 4.527 0.029 0.000 0.299 223 F C 2.229 177.579 175.800 -0.750 0.000 1.097 223 F CA 1.698 59.338 58.000 -0.600 0.000 1.264 223 F CB -0.909 37.771 39.000 -0.534 0.000 1.001 223 F HN 0.025 nan 8.300 nan 0.000 0.479 224 A N 1.123 123.407 122.820 -0.894 0.000 1.902 224 A HA -0.157 4.181 4.320 0.030 0.000 0.217 224 A C 2.361 179.587 177.584 -0.597 0.000 1.181 224 A CA 1.696 53.146 52.037 -0.978 0.000 0.623 224 A CB -1.337 17.433 19.000 -0.383 0.000 0.818 224 A HN 0.627 nan 8.150 nan 0.000 0.443 225 L N -1.051 119.882 121.223 -0.483 0.000 1.989 225 L HA -0.219 4.139 4.340 0.030 0.000 0.211 225 L C 2.682 179.280 176.870 -0.453 0.000 1.071 225 L CA 1.749 56.352 54.840 -0.396 0.000 0.749 225 L CB -0.216 41.617 42.059 -0.375 0.000 0.890 225 L HN 0.293 nan 8.230 nan 0.000 0.431 226 R N -0.499 119.641 120.500 -0.601 0.000 2.090 226 R HA 0.073 4.431 4.340 0.030 0.000 0.219 226 R C 2.179 178.185 176.300 -0.490 0.000 1.100 226 R CA 1.077 56.861 56.100 -0.526 0.000 0.991 226 R CB -1.011 28.915 30.300 -0.624 0.000 0.893 226 R HN 0.502 nan 8.270 nan 0.000 0.443 227 G N -0.088 108.285 108.800 -0.711 0.000 2.408 227 G HA2 -0.184 3.793 3.960 0.030 0.000 0.217 227 G HA3 -0.184 3.793 3.960 0.030 0.000 0.217 227 G C 0.672 175.262 174.900 -0.516 0.000 1.150 227 G CA 0.287 44.923 45.100 -0.773 0.000 0.776 227 G HN 0.283 nan 8.290 nan 0.000 0.542 228 W N -0.784 120.180 121.300 -0.560 0.000 2.998 228 W HA 0.362 5.039 4.660 0.028 0.000 0.336 228 W C 0.636 176.993 176.519 -0.270 0.000 1.112 228 W CA -0.508 56.616 57.345 -0.368 0.000 1.682 228 W CB -0.150 29.098 29.460 -0.354 0.000 1.065 228 W HN 0.237 nan 8.180 nan 0.000 0.570 229 Q N -0.590 119.141 119.800 -0.114 0.000 2.478 229 Q HA -0.141 4.216 4.340 0.030 0.000 0.286 229 Q C 0.162 176.114 176.000 -0.080 0.000 1.299 229 Q CA 0.996 56.717 55.803 -0.136 0.000 0.826 229 Q CB -2.133 26.542 28.738 -0.106 0.000 1.199 229 Q HN 0.148 nan 8.270 nan 0.000 0.451 230 A N 0.403 123.183 122.820 -0.067 0.000 2.450 230 A HA 0.349 4.687 4.320 0.030 0.000 0.255 230 A C 0.951 178.498 177.584 -0.062 0.000 1.096 230 A CA -0.228 51.797 52.037 -0.020 0.000 0.778 230 A CB 0.508 19.518 19.000 0.016 0.000 1.031 230 A HN 0.157 nan 8.150 nan 0.000 0.494 231 K N 1.083 121.494 120.400 0.018 0.000 2.379 231 K HA 0.030 4.368 4.320 0.030 0.000 0.194 231 K C -0.139 176.532 176.600 0.118 0.000 1.031 231 K CA 0.712 57.050 56.287 0.085 0.000 1.037 231 K CB 0.176 32.954 32.500 0.463 0.000 0.824 231 K HN 0.745 nan 8.250 nan 0.000 0.516 232 D N 1.051 121.474 120.400 0.038 0.000 3.008 232 D HA 0.048 4.705 4.640 0.030 0.000 0.312 232 D C -1.034 175.291 176.300 0.043 0.000 1.361 232 D CA -0.305 53.714 54.000 0.033 0.000 0.858 232 D CB 0.288 41.050 40.800 -0.062 0.000 1.098 232 D HN -0.132 nan 8.370 nan 0.000 0.482 233 V N -1.401 118.535 119.914 0.036 0.000 2.540 233 V HA 0.693 4.831 4.120 0.030 0.000 0.302 233 V C -0.726 175.415 176.094 0.078 0.000 1.035 233 V CA -0.899 61.420 62.300 0.032 0.000 0.873 233 V CB 1.326 33.117 31.823 -0.052 0.000 0.992 233 V HN -0.032 nan 8.190 nan 0.000 0.428 234 F N 4.366 124.281 119.950 -0.058 0.000 2.541 234 F HA 0.847 5.392 4.527 0.030 0.000 0.331 234 F C -0.504 175.247 175.800 -0.081 0.000 1.057 234 F CA -1.334 56.625 58.000 -0.068 0.000 0.975 234 F CB 2.249 41.252 39.000 0.005 0.000 1.246 234 F HN 0.449 nan 8.300 nan 0.000 0.484 235 L N 5.860 126.800 121.223 -0.471 0.000 2.445 235 L HA 0.370 4.728 4.340 0.030 0.000 0.252 235 L C -1.795 175.040 176.870 -0.059 0.000 1.105 235 L CA -1.574 53.144 54.840 -0.204 0.000 0.943 235 L CB 0.854 42.774 42.059 -0.231 0.000 1.277 235 L HN 0.335 nan 8.230 nan 0.000 0.465 236 P HA -0.088 nan 4.420 nan 0.000 0.226 236 P C 0.307 177.679 177.300 0.120 0.000 1.153 236 P CA 1.017 64.202 63.100 0.142 0.000 0.777 236 P CB 0.630 32.416 31.700 0.143 0.000 0.794 237 D N -0.180 120.310 120.400 0.149 0.000 2.333 237 D HA -0.025 4.633 4.640 0.030 0.000 0.208 237 D C 0.392 176.728 176.300 0.060 0.000 0.984 237 D CA 0.317 54.395 54.000 0.131 0.000 0.873 237 D CB -0.319 40.577 40.800 0.160 0.000 0.935 237 D HN 0.216 nan 8.370 nan 0.000 0.521 238 D N -0.265 120.236 120.400 0.168 0.000 2.533 238 D HA -0.160 4.498 4.640 0.030 0.000 0.236 238 D C 0.905 177.259 176.300 0.090 0.000 1.137 238 D CA 0.209 54.273 54.000 0.108 0.000 0.867 238 D CB 0.525 41.554 40.800 0.381 0.000 1.170 238 D HN -0.099 nan 8.370 nan 0.000 0.474 239 Y N 2.684 122.962 120.300 -0.037 0.000 2.181 239 Y HA -0.106 4.462 4.550 0.030 0.000 0.288 239 Y C 1.849 177.775 175.900 0.044 0.000 1.146 239 Y CA 0.417 58.493 58.100 -0.039 0.000 1.164 239 Y CB -0.790 37.587 38.460 -0.138 0.000 0.982 239 Y HN 0.460 nan 8.280 nan 0.000 0.515 240 L N -0.111 121.251 121.223 0.232 0.000 2.046 240 L HA -0.163 4.195 4.340 0.030 0.000 0.208 240 L C 2.033 179.086 176.870 0.305 0.000 1.077 240 L CA 1.488 56.440 54.840 0.187 0.000 0.747 240 L CB -0.962 41.120 42.059 0.038 0.000 0.896 240 L HN 0.077 nan 8.230 nan 0.000 0.432 241 I N -0.057 120.753 120.570 0.400 0.000 2.264 241 I HA -0.305 3.883 4.170 0.030 0.000 0.248 241 I C 2.427 178.824 176.117 0.467 0.000 1.111 241 I CA 1.341 62.894 61.300 0.421 0.000 1.382 241 I CB -1.180 36.978 38.000 0.264 0.000 1.060 241 I HN 0.379 nan 8.210 nan 0.000 0.418 242 K N 0.247 120.846 120.400 0.332 0.000 2.097 242 K HA -0.189 4.149 4.320 0.030 0.000 0.206 242 K C 2.025 178.789 176.600 0.274 0.000 1.049 242 K CA 0.978 57.442 56.287 0.294 0.000 0.933 242 K CB -0.132 32.498 32.500 0.217 0.000 0.717 242 K HN 0.387 nan 8.250 nan 0.000 0.442 243 Q N 0.558 120.492 119.800 0.224 0.000 2.084 243 Q HA -0.116 4.241 4.340 0.030 0.000 0.202 243 Q C 2.010 178.115 176.000 0.174 0.000 0.978 243 Q CA 1.227 57.126 55.803 0.159 0.000 0.844 243 Q CB -0.189 28.618 28.738 0.116 0.000 0.898 243 Q HN 0.262 nan 8.270 nan 0.000 0.426 244 R N -0.289 120.356 120.500 0.242 0.000 2.148 244 R HA 0.010 4.367 4.340 0.030 0.000 0.223 244 R C 0.373 176.675 176.300 0.004 0.000 1.088 244 R CA 0.467 56.675 56.100 0.179 0.000 0.985 244 R CB -0.032 30.406 30.300 0.230 0.000 0.880 244 R HN 0.192 nan 8.270 nan 0.000 0.451 245 F N 1.339 121.424 119.950 0.225 0.000 2.389 245 F HA 0.358 4.902 4.527 0.029 0.000 0.327 245 F C -2.154 173.712 175.800 0.111 0.000 1.204 245 F CA -2.950 55.150 58.000 0.168 0.000 1.209 245 F CB 0.994 40.095 39.000 0.168 0.000 1.460 245 F HN -0.270 nan 8.300 nan 0.000 0.537 246 P HA 0.179 nan 4.420 nan 0.000 0.263 246 P C 1.003 178.374 177.300 0.118 0.000 1.195 246 P CA 1.106 64.281 63.100 0.125 0.000 0.762 246 P CB 0.919 32.660 31.700 0.069 0.000 0.799 247 G N 2.933 111.797 108.800 0.107 0.000 2.417 247 G HA2 -0.313 3.665 3.960 0.030 0.000 0.233 247 G HA3 -0.313 3.665 3.960 0.030 0.000 0.233 247 G C 0.280 175.243 174.900 0.104 0.000 1.103 247 G CA -0.132 45.021 45.100 0.090 0.000 0.647 247 G HN 0.478 nan 8.290 nan 0.000 0.512 248 M N 2.968 122.654 119.600 0.144 0.000 2.238 248 M HA 0.396 4.894 4.480 0.030 0.000 0.350 248 M C 1.445 177.813 176.300 0.113 0.000 1.321 248 M CA 0.697 56.080 55.300 0.138 0.000 1.097 248 M CB 0.799 33.513 32.600 0.190 0.000 1.713 248 M HN 0.547 nan 8.290 nan 0.000 0.455 249 T N 0.526 115.129 114.554 0.082 0.000 2.788 249 T HA 0.260 4.628 4.350 0.030 0.000 0.287 249 T C -2.083 172.651 174.700 0.057 0.000 1.007 249 T CA -1.576 60.565 62.100 0.069 0.000 1.005 249 T CB 0.538 69.439 68.868 0.056 0.000 1.012 249 T HN 0.386 nan 8.240 nan 0.000 0.530 250 P HA -0.069 nan 4.420 nan 0.000 0.216 250 P C 1.692 179.014 177.300 0.038 0.000 1.153 250 P CA 1.706 64.839 63.100 0.055 0.000 0.858 250 P CB -0.348 31.394 31.700 0.069 0.000 0.789 251 A N -0.537 122.305 122.820 0.037 0.000 1.933 251 A HA -0.263 4.074 4.320 0.030 0.000 0.218 251 A C 2.205 179.800 177.584 0.018 0.000 1.175 251 A CA 1.615 53.668 52.037 0.027 0.000 0.628 251 A CB -1.217 17.800 19.000 0.028 0.000 0.814 251 A HN 0.225 nan 8.150 nan 0.000 0.444 252 Q N -0.605 119.211 119.800 0.027 0.000 2.123 252 Q HA -0.024 4.334 4.340 0.030 0.000 0.199 252 Q C 2.010 178.020 176.000 0.016 0.000 0.966 252 Q CA 1.325 57.151 55.803 0.039 0.000 0.845 252 Q CB -0.259 28.519 28.738 0.067 0.000 0.907 252 Q HN 0.746 nan 8.270 nan 0.000 0.439 253 I N 0.407 120.943 120.570 -0.055 0.000 2.252 253 I HA -0.258 3.930 4.170 0.030 0.000 0.245 253 I C 2.610 178.634 176.117 -0.154 0.000 1.102 253 I CA 0.985 62.137 61.300 -0.247 0.000 1.385 253 I CB -0.312 37.482 38.000 -0.343 0.000 1.064 253 I HN 0.154 nan 8.210 nan 0.000 0.414 254 R N 1.195 121.664 120.500 -0.052 0.000 2.096 254 R HA -0.225 4.132 4.340 0.030 0.000 0.235 254 R C 2.473 178.724 176.300 -0.081 0.000 1.127 254 R CA 1.502 57.581 56.100 -0.035 0.000 0.968 254 R CB -0.116 30.191 30.300 0.013 0.000 0.861 254 R HN 0.121 nan 8.270 nan 0.000 0.440 255 R N -0.258 120.211 120.500 -0.052 0.000 2.073 255 R HA -0.164 4.194 4.340 0.030 0.000 0.229 255 R C 1.893 178.127 176.300 -0.110 0.000 1.120 255 R CA 1.736 57.796 56.100 -0.066 0.000 0.967 255 R CB -1.216 29.069 30.300 -0.025 0.000 0.862 255 R HN 0.347 nan 8.270 nan 0.000 0.436 256 Y N 0.389 120.572 120.300 -0.195 0.000 2.181 256 Y HA -0.068 4.499 4.550 0.029 0.000 0.288 256 Y C 2.010 177.605 175.900 -0.508 0.000 1.146 256 Y CA 1.966 59.925 58.100 -0.236 0.000 1.164 256 Y CB -0.524 37.906 38.460 -0.050 0.000 0.982 256 Y HN 0.211 nan 8.280 nan 0.000 0.515 257 A N -0.003 122.607 122.820 -0.350 0.000 2.172 257 A HA -0.132 4.206 4.320 0.030 0.000 0.216 257 A C 1.923 179.226 177.584 -0.469 0.000 1.154 257 A CA 1.309 52.977 52.037 -0.614 0.000 0.701 257 A CB -0.634 17.762 19.000 -1.005 0.000 0.789 257 A HN 0.646 nan 8.150 nan 0.000 0.465 258 E N 0.146 120.126 120.200 -0.366 0.000 2.267 258 E HA -0.243 4.124 4.350 0.030 0.000 0.197 258 E C 1.974 178.398 176.600 -0.294 0.000 0.998 258 E CA 1.228 57.476 56.400 -0.255 0.000 0.830 258 E CB -0.247 29.333 29.700 -0.201 0.000 0.751 258 E HN 0.861 nan 8.360 nan 0.000 0.491 259 R N 0.248 120.440 120.500 -0.514 0.000 2.285 259 R HA -0.082 4.275 4.340 0.030 0.000 0.213 259 R C 1.049 177.124 176.300 -0.374 0.000 1.068 259 R CA 0.741 56.530 56.100 -0.518 0.000 1.004 259 R CB -0.090 29.750 30.300 -0.767 0.000 0.873 259 R HN 0.200 nan 8.270 nan 0.000 0.467 260 W N 2.078 123.343 121.300 -0.057 0.000 3.220 260 W HA 0.310 4.988 4.660 0.030 0.000 0.328 260 W C 0.216 176.746 176.519 0.018 0.000 1.205 260 W CA -1.184 56.171 57.345 0.016 0.000 1.773 260 W CB -0.109 29.376 29.460 0.043 0.000 1.086 260 W HN 0.021 nan 8.180 nan 0.000 0.622 261 K N 3.237 123.687 120.400 0.082 0.000 2.469 261 K HA -0.045 4.293 4.320 0.030 0.000 0.274 261 K C -1.449 175.079 176.600 -0.120 0.000 0.983 261 K CA -0.339 55.925 56.287 -0.037 0.000 0.974 261 K CB 1.078 33.525 32.500 -0.088 0.000 0.913 261 K HN -0.221 nan 8.250 nan 0.000 0.493 262 P HA 0.118 nan 4.420 nan 0.000 0.241 262 P C -1.262 175.633 177.300 -0.674 0.000 1.783 262 P CA -0.199 62.572 63.100 -0.548 0.000 1.052 262 P CB -0.294 30.988 31.700 -0.698 0.000 1.594 263 W N -0.175 121.212 121.300 0.144 0.000 1.658 263 W HA 0.430 5.108 4.660 0.029 0.000 0.325 263 W C 1.509 178.156 176.519 0.212 0.000 0.833 263 W CA -0.619 56.848 57.345 0.203 0.000 2.665 263 W CB 0.367 29.951 29.460 0.206 0.000 1.615 263 W HN -0.120 nan 8.180 nan 0.000 0.589 264 R N -0.075 120.621 120.500 0.327 0.000 2.152 264 R HA -0.118 4.240 4.340 0.030 0.000 0.232 264 R C 2.022 178.495 176.300 0.289 0.000 1.117 264 R CA 1.605 57.922 56.100 0.361 0.000 0.981 264 R CB -0.136 30.358 30.300 0.324 0.000 0.870 264 R HN 0.075 nan 8.270 nan 0.000 0.451 265 S N -0.228 115.550 115.700 0.130 0.000 2.382 265 S HA -0.133 4.355 4.470 0.030 0.000 0.228 265 S C 1.412 175.908 174.600 -0.174 0.000 1.027 265 S CA 1.168 59.308 58.200 -0.101 0.000 0.991 265 S CB -0.183 62.878 63.200 -0.232 0.000 0.823 265 S HN 0.334 nan 8.310 nan 0.000 0.469 266 Y N 1.406 121.736 120.300 0.050 0.000 2.286 266 Y HA 0.097 4.665 4.550 0.029 0.000 0.293 266 Y C 2.535 178.450 175.900 0.024 0.000 1.124 266 Y CA 0.399 58.492 58.100 -0.011 0.000 1.178 266 Y CB -0.748 37.710 38.460 -0.002 0.000 1.010 266 Y HN 0.248 nan 8.280 nan 0.000 0.536 267 A N -0.044 122.860 122.820 0.139 0.000 1.902 267 A HA -0.197 4.141 4.320 0.030 0.000 0.217 267 A C 2.192 179.699 177.584 -0.128 0.000 1.181 267 A CA 1.687 53.630 52.037 -0.157 0.000 0.623 267 A CB -1.113 17.708 19.000 -0.299 0.000 0.818 267 A HN 0.445 nan 8.150 nan 0.000 0.443 268 L N -0.186 121.007 121.223 -0.050 0.000 2.042 268 L HA -0.154 4.204 4.340 0.030 0.000 0.210 268 L C 2.285 178.920 176.870 -0.393 0.000 1.076 268 L CA 1.758 56.339 54.840 -0.432 0.000 0.749 268 L CB -0.386 41.230 42.059 -0.738 0.000 0.893 268 L HN 0.418 nan 8.230 nan 0.000 0.432 269 L N -1.303 119.803 121.223 -0.197 0.000 2.017 269 L HA -0.250 4.108 4.340 0.030 0.000 0.208 269 L C 2.546 179.450 176.870 0.056 0.000 1.073 269 L CA 1.611 56.464 54.840 0.021 0.000 0.745 269 L CB -0.900 41.065 42.059 -0.156 0.000 0.894 269 L HN 0.360 nan 8.230 nan 0.000 0.432 270 H N -0.390 118.621 119.070 -0.099 0.000 2.353 270 H HA -0.141 4.433 4.556 0.030 0.000 0.300 270 H C 2.291 177.559 175.328 -0.099 0.000 1.090 270 H CA 1.755 57.730 56.048 -0.122 0.000 1.327 270 H CB -0.071 29.558 29.762 -0.222 0.000 1.383 270 H HN 0.228 nan 8.280 nan 0.000 0.508 271 I N -0.847 119.638 120.570 -0.141 0.000 2.286 271 I HA -0.286 3.902 4.170 0.030 0.000 0.248 271 I C 1.732 177.886 176.117 0.063 0.000 1.115 271 I CA 0.654 61.764 61.300 -0.315 0.000 1.392 271 I CB -0.203 37.497 38.000 -0.501 0.000 1.065 271 I HN 0.397 nan 8.210 nan 0.000 0.418 272 W N 0.504 121.784 121.300 -0.034 0.000 2.374 272 W HA -0.176 4.501 4.660 0.029 0.000 0.288 272 W C 1.827 178.260 176.519 -0.143 0.000 1.218 272 W CA 1.019 58.343 57.345 -0.036 0.000 1.245 272 W CB -0.681 28.832 29.460 0.089 0.000 1.126 272 W HN 0.205 nan 8.180 nan 0.000 0.545 273 Y N -1.253 119.231 120.300 0.307 0.000 2.555 273 Y HA 0.188 4.756 4.550 0.030 0.000 0.259 273 Y C 0.476 176.480 175.900 0.174 0.000 1.179 273 Y CA 0.278 58.529 58.100 0.252 0.000 1.230 273 Y CB -0.152 38.523 38.460 0.358 0.000 1.146 273 Y HN -0.419 nan 8.280 nan 0.000 0.526 274 T N 0.223 114.920 114.554 0.238 0.000 2.801 274 T HA 0.102 4.470 4.350 0.030 0.000 0.306 274 T C 0.910 175.744 174.700 0.224 0.000 1.020 274 T CA -0.364 61.879 62.100 0.238 0.000 0.948 274 T CB 1.455 70.500 68.868 0.294 0.000 0.962 274 T HN 0.105 nan 8.240 nan 0.000 0.465 275 E N 3.568 123.871 120.200 0.171 0.000 2.058 275 E HA -0.071 4.296 4.350 0.030 0.000 0.194 275 E C 2.077 178.755 176.600 0.130 0.000 0.997 275 E CA 1.581 58.056 56.400 0.125 0.000 0.801 275 E CB -0.298 29.458 29.700 0.093 0.000 0.746 275 E HN 0.765 nan 8.360 nan 0.000 0.450 276 G N -1.218 107.660 108.800 0.130 0.000 3.337 276 G HA2 -0.029 3.949 3.960 0.030 0.000 0.246 276 G HA3 -0.029 3.949 3.960 0.030 0.000 0.246 276 G C -0.472 174.476 174.900 0.080 0.000 1.131 276 G CA -0.597 44.552 45.100 0.082 0.000 0.773 276 G HN 0.178 nan 8.290 nan 0.000 0.544 277 W N 2.460 123.761 121.300 0.002 0.000 2.293 277 W HA 0.346 5.025 4.660 0.030 0.000 0.342 277 W C 0.591 177.055 176.519 -0.092 0.000 1.274 277 W CA 0.355 57.687 57.345 -0.022 0.000 1.290 277 W CB 0.516 29.972 29.460 -0.006 0.000 1.176 277 W HN 0.334 nan 8.180 nan 0.000 0.570 278 Q N 6.476 125.683 119.800 -0.989 0.000 2.426 278 Q HA 0.459 4.817 4.340 0.030 0.000 0.278 278 Q C -2.839 172.231 176.000 -1.551 0.000 1.007 278 Q CA -2.012 53.222 55.803 -0.947 0.000 0.850 278 Q CB 2.348 30.813 28.738 -0.454 0.000 1.427 278 Q HN 0.187 nan 8.270 nan 0.000 0.391 279 P HA 0.151 nan 4.420 nan 0.000 0.274 279 P C -0.773 176.383 177.300 -0.240 0.000 1.256 279 P CA -0.051 62.651 63.100 -0.664 0.000 0.795 279 P CB 0.822 32.228 31.700 -0.490 0.000 1.038 280 D N -0.229 120.234 120.400 0.106 0.000 2.315 280 D HA 0.288 4.946 4.640 0.030 0.000 0.275 280 D C -0.035 176.326 176.300 0.101 0.000 1.218 280 D CA 0.205 54.266 54.000 0.102 0.000 1.040 280 D CB 0.236 41.133 40.800 0.163 0.000 1.123 280 D HN 0.391 nan 8.370 nan 0.000 0.541 281 E N -1.272 118.974 120.200 0.077 0.000 2.343 281 E HA 0.695 5.063 4.350 0.030 0.000 0.278 281 E C -1.379 175.244 176.600 0.040 0.000 0.910 281 E CA -0.800 55.635 56.400 0.058 0.000 0.757 281 E CB 2.356 32.071 29.700 0.025 0.000 1.218 281 E HN 0.410 nan 8.360 nan 0.000 0.435 282 A N 0.000 122.842 122.820 0.036 0.000 2.254 282 A HA 0.000 4.338 4.320 0.030 0.000 0.244 282 A CA 0.000 52.044 52.037 0.012 0.000 0.836 282 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486