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 3d4v_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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.443 32.600 -0.262 0.000 1.302 2 Y N 2.638 122.978 120.300 0.067 0.000 2.702 2 Y HA 0.305 4.855 4.550 -0.001 0.000 0.336 2 Y C 1.161 177.117 175.900 0.094 0.000 1.235 2 Y CA 0.737 58.878 58.100 0.068 0.000 1.492 2 Y CB 0.042 38.535 38.460 0.055 0.000 1.308 2 Y HN 0.368 nan 8.280 nan 0.000 0.589 3 T N 1.959 116.653 114.554 0.232 0.000 2.900 3 T HA 0.811 5.161 4.350 -0.001 0.000 0.295 3 T C -1.139 173.596 174.700 0.059 0.000 1.044 3 T CA -0.993 61.165 62.100 0.096 0.000 0.995 3 T CB 0.981 69.867 68.868 0.030 0.000 1.072 3 T HN 0.507 nan 8.240 nan 0.000 0.473 4 L N 2.670 123.909 121.223 0.026 0.000 2.362 4 L HA 0.544 4.884 4.340 -0.001 0.000 0.271 4 L C 0.332 177.243 176.870 0.068 0.000 1.002 4 L CA -1.050 53.833 54.840 0.071 0.000 0.818 4 L CB 2.037 44.172 42.059 0.128 0.000 1.298 4 L HN 0.755 nan 8.230 nan 0.000 0.420 5 N N 0.933 119.675 118.700 0.069 0.000 2.463 5 N HA 0.583 5.322 4.740 -0.001 0.000 0.270 5 N C -1.380 174.259 175.510 0.215 0.000 1.205 5 N CA -0.529 52.548 53.050 0.045 0.000 0.974 5 N CB 1.334 39.828 38.487 0.012 0.000 1.197 5 N HN 0.530 nan 8.380 nan 0.000 0.504 6 W N -0.327 121.017 121.300 0.074 0.000 3.042 6 W HA 0.357 5.017 4.660 -0.001 0.000 0.342 6 W C -1.837 174.676 176.519 -0.010 0.000 1.240 6 W CA -0.786 56.599 57.345 0.068 0.000 1.166 6 W CB 0.633 30.172 29.460 0.132 0.000 1.469 6 W HN 0.139 nan 8.180 nan 0.000 0.579 7 Q N 2.464 122.522 119.800 0.429 0.000 2.314 7 Q HA 0.399 4.738 4.340 -0.001 0.000 0.259 7 Q C -2.270 173.920 176.000 0.317 0.000 0.951 7 Q CA -1.745 54.167 55.803 0.180 0.000 0.909 7 Q CB 1.907 30.679 28.738 0.056 0.000 1.236 7 Q HN 0.174 nan 8.270 nan 0.000 0.444 8 P HA 0.203 nan 4.420 nan 0.000 0.274 8 P C -2.436 174.907 177.300 0.073 0.000 1.237 8 P CA -1.058 62.179 63.100 0.230 0.000 0.793 8 P CB 0.260 32.039 31.700 0.133 0.000 0.977 9 P HA 0.195 nan 4.420 nan 0.000 0.278 9 P C -1.604 175.743 177.300 0.078 0.000 1.258 9 P CA -0.088 63.078 63.100 0.109 0.000 0.811 9 P CB 0.618 32.333 31.700 0.024 0.000 1.063 10 Y N 0.229 120.520 120.300 -0.015 0.000 2.317 10 Y HA 0.179 4.729 4.550 -0.001 0.000 0.325 10 Y C -0.342 175.380 175.900 -0.297 0.000 1.066 10 Y CA -0.846 57.058 58.100 -0.328 0.000 1.203 10 Y CB 0.790 38.834 38.460 -0.694 0.000 1.127 10 Y HN 0.270 nan 8.280 nan 0.000 0.451 11 D N 5.104 125.356 120.400 -0.248 0.000 2.541 11 D HA -0.048 4.591 4.640 -0.001 0.000 0.231 11 D C 0.496 176.843 176.300 0.079 0.000 1.163 11 D CA 0.425 54.409 54.000 -0.026 0.000 1.077 11 D CB 0.079 40.826 40.800 -0.089 0.000 1.110 11 D HN 0.781 nan 8.370 nan 0.000 0.499 12 W N 1.166 122.649 121.300 0.306 0.000 2.388 12 W HA -0.153 4.507 4.660 -0.001 0.000 0.294 12 W C 2.622 179.245 176.519 0.174 0.000 1.212 12 W CA 0.256 57.740 57.345 0.231 0.000 1.271 12 W CB -0.059 29.434 29.460 0.055 0.000 1.126 12 W HN 0.253 nan 8.180 nan 0.000 0.535 13 S N -0.809 115.114 115.700 0.371 0.000 2.356 13 S HA -0.259 4.210 4.470 -0.001 0.000 0.223 13 S C 1.276 176.010 174.600 0.224 0.000 1.032 13 S CA 1.540 59.898 58.200 0.263 0.000 1.005 13 S CB -0.918 62.417 63.200 0.224 0.000 0.867 13 S HN 0.484 nan 8.310 nan 0.000 0.449 14 W N 1.913 123.261 121.300 0.079 0.000 2.354 14 W HA -0.182 4.477 4.660 -0.001 0.000 0.315 14 W C 2.279 178.804 176.519 0.010 0.000 1.206 14 W CA 1.803 59.162 57.345 0.023 0.000 1.290 14 W CB -0.475 28.942 29.460 -0.070 0.000 1.152 14 W HN 0.248 nan 8.180 nan 0.000 0.489 15 M N 0.666 120.363 119.600 0.163 0.000 2.065 15 M HA -0.201 4.279 4.480 -0.001 0.000 0.259 15 M C 2.010 178.322 176.300 0.020 0.000 1.069 15 M CA 2.057 57.351 55.300 -0.010 0.000 1.110 15 M CB -1.279 31.364 32.600 0.072 0.000 1.328 15 M HN 0.162 nan 8.290 nan 0.000 0.405 16 L N -0.747 120.586 121.223 0.183 0.000 2.046 16 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 16 L C 2.528 179.450 176.870 0.085 0.000 1.077 16 L CA 1.334 56.298 54.840 0.206 0.000 0.747 16 L CB -1.665 40.533 42.059 0.232 0.000 0.896 16 L HN 0.548 nan 8.230 nan 0.000 0.432 17 G N -0.299 108.506 108.800 0.007 0.000 2.442 17 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.219 17 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.219 17 G C 1.496 176.333 174.900 -0.104 0.000 1.141 17 G CA 0.843 45.917 45.100 -0.042 0.000 0.763 17 G HN 0.322 nan 8.290 nan 0.000 0.554 18 F N 1.123 120.806 119.950 -0.444 0.000 2.113 18 F HA 0.102 4.628 4.527 -0.001 0.000 0.297 18 F C 2.456 178.143 175.800 -0.190 0.000 1.103 18 F CA 1.075 58.798 58.000 -0.460 0.000 1.248 18 F CB -0.294 38.106 39.000 -0.999 0.000 0.999 18 F HN 0.040 nan 8.300 nan 0.000 0.475 19 L N 0.099 121.426 121.223 0.174 0.000 2.046 19 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 19 L C 2.794 179.721 176.870 0.094 0.000 1.077 19 L CA 1.211 56.159 54.840 0.179 0.000 0.747 19 L CB -1.245 40.956 42.059 0.237 0.000 0.896 19 L HN 0.279 nan 8.230 nan 0.000 0.432 20 A N 0.002 122.865 122.820 0.072 0.000 1.933 20 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 20 A C 2.524 180.096 177.584 -0.021 0.000 1.175 20 A CA 1.580 53.642 52.037 0.041 0.000 0.628 20 A CB -0.613 18.406 19.000 0.031 0.000 0.814 20 A HN 0.403 nan 8.150 nan 0.000 0.444 21 A N -0.229 122.540 122.820 -0.084 0.000 1.972 21 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 21 A C 2.138 179.651 177.584 -0.119 0.000 1.169 21 A CA 1.482 53.449 52.037 -0.116 0.000 0.635 21 A CB -0.305 18.588 19.000 -0.178 0.000 0.810 21 A HN 0.564 nan 8.150 nan 0.000 0.446 22 R N -0.735 119.685 120.500 -0.134 0.000 2.362 22 R HA 0.392 4.732 4.340 -0.001 0.000 0.227 22 R C 0.717 177.019 176.300 0.003 0.000 0.905 22 R CA 0.281 56.332 56.100 -0.082 0.000 1.067 22 R CB 0.013 30.238 30.300 -0.125 0.000 1.078 22 R HN 0.402 nan 8.270 nan 0.000 0.516 23 A N 1.311 124.147 122.820 0.026 0.000 2.555 23 A HA 0.167 4.487 4.320 -0.001 0.000 0.233 23 A C 0.205 177.823 177.584 0.056 0.000 1.060 23 A CA 0.193 52.269 52.037 0.064 0.000 0.759 23 A CB 0.414 19.448 19.000 0.056 0.000 0.995 23 A HN 0.041 nan 8.150 nan 0.000 0.506 24 V N 3.084 123.048 119.914 0.083 0.000 2.378 24 V HA 0.319 4.438 4.120 -0.001 0.000 0.288 24 V C 0.629 176.766 176.094 0.071 0.000 1.016 24 V CA -0.086 62.269 62.300 0.090 0.000 0.840 24 V CB 1.059 32.977 31.823 0.158 0.000 0.994 24 V HN 1.159 nan 8.190 nan 0.000 0.431 25 S N 3.728 119.449 115.700 0.036 0.000 2.561 25 S HA 0.107 4.576 4.470 -0.001 0.000 0.294 25 S C 0.983 175.589 174.600 0.009 0.000 1.294 25 S CA 0.302 58.506 58.200 0.006 0.000 1.055 25 S CB 0.613 63.808 63.200 -0.009 0.000 0.819 25 S HN 1.298 nan 8.310 nan 0.000 0.503 26 S N 0.401 116.077 115.700 -0.041 0.000 2.524 26 S HA -0.171 4.298 4.470 -0.001 0.000 0.254 26 S C 0.790 175.426 174.600 0.060 0.000 1.258 26 S CA 1.016 59.184 58.200 -0.052 0.000 1.448 26 S CB -1.789 61.406 63.200 -0.008 0.000 1.806 26 S HN 0.872 nan 8.310 nan 0.000 0.630 27 V N 0.314 120.307 119.914 0.131 0.000 3.151 27 V HA 0.258 4.378 4.120 -0.001 0.000 0.241 27 V C 0.804 177.057 176.094 0.264 0.000 1.173 27 V CA 0.816 63.266 62.300 0.250 0.000 1.154 27 V CB 0.328 32.299 31.823 0.247 0.000 0.898 27 V HN 0.474 nan 8.190 nan 0.000 0.473 28 E N -0.415 119.876 120.200 0.152 0.000 2.355 28 E HA 0.683 5.033 4.350 -0.001 0.000 0.261 28 E C -1.150 175.463 176.600 0.021 0.000 0.943 28 E CA -0.524 55.906 56.400 0.050 0.000 0.806 28 E CB 2.204 31.903 29.700 -0.002 0.000 1.286 28 E HN 0.049 nan 8.360 nan 0.000 0.424 29 T N 0.720 115.213 114.554 -0.101 0.000 3.842 29 T HA 0.242 4.592 4.350 -0.001 0.000 0.336 29 T C -1.361 173.237 174.700 -0.170 0.000 0.900 29 T CA -0.532 61.533 62.100 -0.057 0.000 1.022 29 T CB 0.806 69.733 68.868 0.098 0.000 1.068 29 T HN 0.207 nan 8.240 nan 0.000 0.464 30 V N 2.359 122.193 119.914 -0.134 0.000 2.495 30 V HA 0.974 5.094 4.120 -0.001 0.000 0.298 30 V C 0.348 176.308 176.094 -0.223 0.000 1.031 30 V CA -0.681 61.539 62.300 -0.132 0.000 0.871 30 V CB 1.433 33.308 31.823 0.087 0.000 0.988 30 V HN 1.025 nan 8.190 nan 0.000 0.432 31 A N 2.939 125.499 122.820 -0.433 0.000 2.578 31 A HA 0.657 4.977 4.320 -0.001 0.000 0.255 31 A C 0.860 178.336 177.584 -0.181 0.000 1.251 31 A CA 0.107 51.931 52.037 -0.354 0.000 0.882 31 A CB 0.913 19.554 19.000 -0.599 0.000 1.416 31 A HN 0.797 nan 8.150 nan 0.000 0.462 32 D N -0.967 119.379 120.400 -0.089 0.000 2.333 32 D HA -0.087 4.553 4.640 -0.001 0.000 0.208 32 D C 1.297 177.601 176.300 0.007 0.000 0.984 32 D CA 1.631 55.629 54.000 -0.003 0.000 0.873 32 D CB -0.069 40.748 40.800 0.028 0.000 0.935 32 D HN 0.417 nan 8.370 nan 0.000 0.521 33 S N -1.203 114.490 115.700 -0.011 0.000 2.512 33 S HA 0.187 4.657 4.470 -0.001 0.000 0.216 33 S C 0.369 175.024 174.600 0.092 0.000 1.006 33 S CA -0.511 57.717 58.200 0.048 0.000 0.915 33 S CB -0.328 62.946 63.200 0.124 0.000 0.824 33 S HN 0.534 nan 8.310 nan 0.000 0.497 34 Y N -1.583 118.719 120.300 0.004 0.000 2.713 34 Y HA 0.720 5.269 4.550 -0.001 0.000 0.335 34 Y C -1.617 174.373 175.900 0.149 0.000 1.222 34 Y CA -2.187 55.924 58.100 0.018 0.000 1.061 34 Y CB 0.459 38.923 38.460 0.006 0.000 1.314 34 Y HN 0.041 nan 8.280 nan 0.000 0.453 35 Y N 1.770 122.208 120.300 0.231 0.000 2.446 35 Y HA 0.903 5.453 4.550 -0.001 0.000 0.345 35 Y C -1.232 174.910 175.900 0.402 0.000 0.984 35 Y CA -0.750 57.495 58.100 0.242 0.000 1.058 35 Y CB 1.975 40.677 38.460 0.404 0.000 1.220 35 Y HN 1.094 nan 8.280 nan 0.000 0.455 36 A N 6.438 129.115 122.820 -0.237 0.000 2.517 36 A HA 0.868 5.188 4.320 -0.001 0.000 0.297 36 A C -1.466 175.942 177.584 -0.295 0.000 1.050 36 A CA -0.871 51.112 52.037 -0.090 0.000 0.694 36 A CB 1.557 20.661 19.000 0.174 0.000 1.277 36 A HN 0.968 nan 8.150 nan 0.000 0.400 37 R N -0.139 120.226 120.500 -0.224 0.000 2.747 37 R HA 0.770 5.109 4.340 -0.001 0.000 0.272 37 R C -0.415 175.731 176.300 -0.258 0.000 1.032 37 R CA -0.157 55.843 56.100 -0.168 0.000 0.896 37 R CB 0.838 31.105 30.300 -0.053 0.000 1.253 37 R HN 0.997 nan 8.270 nan 0.000 0.461 38 S N 0.531 116.149 115.700 -0.136 0.000 2.632 38 S HA 0.680 5.149 4.470 -0.001 0.000 0.267 38 S C -0.292 174.329 174.600 0.036 0.000 1.276 38 S CA -0.651 57.499 58.200 -0.082 0.000 0.998 38 S CB 1.167 64.421 63.200 0.089 0.000 0.953 38 S HN 0.596 nan 8.310 nan 0.000 0.547 39 L N 0.165 121.426 121.223 0.064 0.000 2.592 39 L HA 0.745 5.085 4.340 -0.001 0.000 0.258 39 L C -1.146 175.794 176.870 0.117 0.000 0.926 39 L CA -0.383 54.514 54.840 0.096 0.000 0.885 39 L CB 1.302 43.408 42.059 0.078 0.000 1.380 39 L HN 1.162 nan 8.230 nan 0.000 0.415 40 A N 3.637 126.537 122.820 0.133 0.000 2.365 40 A HA 0.914 5.233 4.320 -0.001 0.000 0.318 40 A C -1.542 176.124 177.584 0.137 0.000 1.091 40 A CA -0.518 51.605 52.037 0.142 0.000 0.763 40 A CB 1.990 21.078 19.000 0.148 0.000 1.248 40 A HN 0.803 nan 8.150 nan 0.000 0.442 41 V N 2.541 122.548 119.914 0.154 0.000 2.498 41 V HA 0.614 4.734 4.120 -0.001 0.000 0.283 41 V C 0.836 177.042 176.094 0.187 0.000 1.015 41 V CA 0.376 62.768 62.300 0.153 0.000 0.867 41 V CB 0.168 32.076 31.823 0.142 0.000 1.025 41 V HN 2.317 nan 8.190 nan 0.000 0.441 42 G N 4.390 113.266 108.800 0.127 0.000 2.531 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.274 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.274 42 G C 0.578 175.499 174.900 0.035 0.000 1.159 42 G CA 0.792 45.942 45.100 0.084 0.000 0.969 42 G HN 0.599 nan 8.290 nan 0.000 0.554 43 E N -0.353 119.799 120.200 -0.080 0.000 2.452 43 E HA 0.183 4.533 4.350 -0.001 0.000 0.197 43 E C 0.013 176.554 176.600 -0.099 0.000 1.022 43 E CA -0.255 56.073 56.400 -0.120 0.000 0.890 43 E CB 0.171 29.747 29.700 -0.207 0.000 0.918 43 E HN 0.395 nan 8.360 nan 0.000 0.496 44 Y N 1.211 121.540 120.300 0.048 0.000 2.526 44 Y HA 0.132 4.681 4.550 -0.001 0.000 0.330 44 Y C 0.672 176.609 175.900 0.062 0.000 1.156 44 Y CA 0.581 58.712 58.100 0.052 0.000 1.419 44 Y CB 0.425 38.914 38.460 0.048 0.000 1.250 44 Y HN -0.167 nan 8.280 nan 0.000 0.540 45 R N 0.458 121.092 120.500 0.223 0.000 2.781 45 R HA 0.783 5.123 4.340 -0.001 0.000 0.269 45 R C -0.256 176.138 176.300 0.156 0.000 1.025 45 R CA -0.368 55.831 56.100 0.165 0.000 0.914 45 R CB 2.458 32.838 30.300 0.134 0.000 1.236 45 R HN 0.860 nan 8.270 nan 0.000 0.465 46 G N -0.148 108.735 108.800 0.140 0.000 2.403 46 G HA2 0.209 4.169 3.960 -0.001 0.000 0.223 46 G HA3 0.209 4.169 3.960 -0.001 0.000 0.223 46 G C -1.926 173.018 174.900 0.073 0.000 1.287 46 G CA -0.544 44.652 45.100 0.160 0.000 0.982 46 G HN 0.402 nan 8.290 nan 0.000 0.471 47 V N -0.039 119.897 119.914 0.038 0.000 2.735 47 V HA 0.705 4.824 4.120 -0.001 0.000 0.310 47 V C -0.345 175.701 176.094 -0.081 0.000 1.061 47 V CA -0.675 61.525 62.300 -0.166 0.000 0.913 47 V CB 1.800 33.312 31.823 -0.519 0.000 1.005 47 V HN 0.800 nan 8.190 nan 0.000 0.428 48 V N 3.109 122.977 119.914 -0.076 0.000 2.409 48 V HA 0.493 4.612 4.120 -0.001 0.000 0.291 48 V C 0.035 176.152 176.094 0.039 0.000 1.020 48 V CA -0.299 62.020 62.300 0.032 0.000 0.848 48 V CB 1.928 33.814 31.823 0.104 0.000 0.990 48 V HN 0.952 nan 8.190 nan 0.000 0.430 49 T N 4.399 118.983 114.554 0.051 0.000 2.779 49 T HA 0.703 5.053 4.350 -0.001 0.000 0.280 49 T C -0.035 174.759 174.700 0.157 0.000 0.987 49 T CA -0.306 61.832 62.100 0.064 0.000 0.966 49 T CB 1.549 70.374 68.868 -0.071 0.000 0.933 49 T HN 0.858 nan 8.240 nan 0.000 0.442 50 A N 4.187 127.170 122.820 0.271 0.000 2.285 50 A HA 0.753 5.072 4.320 -0.001 0.000 0.310 50 A C -0.408 177.244 177.584 0.114 0.000 1.266 50 A CA -0.697 51.474 52.037 0.223 0.000 0.832 50 A CB 0.181 19.401 19.000 0.367 0.000 1.163 50 A HN 0.875 nan 8.150 nan 0.000 0.499 51 I N 5.090 125.677 120.570 0.027 0.000 2.382 51 I HA 0.352 4.521 4.170 -0.001 0.000 0.285 51 I C -2.286 173.728 176.117 -0.171 0.000 1.007 51 I CA -2.116 59.169 61.300 -0.025 0.000 1.142 51 I CB 2.340 40.361 38.000 0.035 0.000 1.289 51 I HN 0.446 nan 8.210 nan 0.000 0.453 52 P HA 0.169 nan 4.420 nan 0.000 0.281 52 P C -1.200 175.956 177.300 -0.241 0.000 1.249 52 P CA -0.269 62.478 63.100 -0.588 0.000 0.810 52 P CB 1.715 32.356 31.700 -1.764 0.000 1.008 53 D N 2.690 123.032 120.400 -0.096 0.000 2.438 53 D HA 0.124 4.764 4.640 -0.001 0.000 0.257 53 D C 1.296 177.568 176.300 -0.048 0.000 1.148 53 D CA -0.603 53.367 54.000 -0.051 0.000 0.902 53 D CB 0.242 41.037 40.800 -0.007 0.000 1.062 53 D HN -0.020 nan 8.370 nan 0.000 0.518 54 I N 2.058 122.664 120.570 0.061 0.000 2.335 54 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 54 I C 2.232 178.377 176.117 0.047 0.000 1.129 54 I CA 0.870 62.287 61.300 0.195 0.000 1.402 54 I CB -1.753 36.374 38.000 0.212 0.000 1.069 54 I HN 0.365 nan 8.210 nan 0.000 0.424 55 A N 0.885 123.680 122.820 -0.042 0.000 1.902 55 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 55 A C 2.232 179.645 177.584 -0.286 0.000 1.181 55 A CA 1.242 53.219 52.037 -0.101 0.000 0.623 55 A CB -0.276 18.679 19.000 -0.076 0.000 0.818 55 A HN 0.251 nan 8.150 nan 0.000 0.443 56 R N -0.309 119.959 120.500 -0.386 0.000 2.427 56 R HA 0.083 4.422 4.340 -0.001 0.000 0.262 56 R C -0.446 175.204 176.300 -1.082 0.000 0.943 56 R CA 0.475 56.180 56.100 -0.658 0.000 1.081 56 R CB -0.770 29.309 30.300 -0.368 0.000 1.166 56 R HN 0.905 nan 8.270 nan 0.000 0.534 57 H N -1.518 117.158 119.070 -0.657 0.000 2.284 57 H HA -0.164 4.391 4.556 -0.001 0.000 0.322 57 H C -0.983 173.161 175.328 -1.974 0.000 0.973 57 H CA 0.766 55.812 56.048 -1.670 0.000 1.076 57 H CB -2.521 26.528 29.762 -1.188 0.000 1.596 57 H HN -0.157 nan 8.280 nan 0.000 0.361 58 T N 1.345 115.081 114.554 -1.363 0.000 2.933 58 T HA 0.507 4.856 4.350 -0.001 0.000 0.305 58 T C -0.515 173.983 174.700 -0.338 0.000 1.092 58 T CA -0.908 60.792 62.100 -0.667 0.000 1.008 58 T CB 1.870 70.417 68.868 -0.535 0.000 1.102 58 T HN 0.381 nan 8.240 nan 0.000 0.469 59 L N 4.154 125.325 121.223 -0.087 0.000 2.305 59 L HA 0.491 4.830 4.340 -0.001 0.000 0.284 59 L C -0.779 175.959 176.870 -0.220 0.000 1.013 59 L CA -0.353 54.443 54.840 -0.073 0.000 0.819 59 L CB 0.653 42.771 42.059 0.099 0.000 1.227 59 L HN 0.641 nan 8.230 nan 0.000 0.417 60 H N 6.669 125.739 119.070 0.001 0.000 2.594 60 H HA 0.433 4.988 4.556 -0.001 0.000 0.304 60 H C -0.513 174.844 175.328 0.049 0.000 1.068 60 H CA -0.410 55.649 56.048 0.019 0.000 1.308 60 H CB 1.219 30.965 29.762 -0.027 0.000 1.409 60 H HN 0.429 nan 8.280 nan 0.000 0.460 61 I N 2.915 123.612 120.570 0.212 0.000 2.377 61 I HA 0.147 4.317 4.170 -0.001 0.000 0.293 61 I C 0.396 176.640 176.117 0.212 0.000 0.987 61 I CA -0.631 60.795 61.300 0.210 0.000 1.185 61 I CB 1.567 39.707 38.000 0.234 0.000 1.341 61 I HN 0.479 nan 8.210 nan 0.000 0.455 62 N N 6.862 125.649 118.700 0.144 0.000 2.354 62 N HA 0.585 5.324 4.740 -0.001 0.000 0.287 62 N C -1.485 174.090 175.510 0.109 0.000 1.016 62 N CA -0.488 52.622 53.050 0.100 0.000 0.871 62 N CB 1.402 39.901 38.487 0.019 0.000 1.299 62 N HN 0.503 nan 8.380 nan 0.000 0.482 63 L N 1.502 122.812 121.223 0.145 0.000 2.331 63 L HA 0.564 4.904 4.340 -0.001 0.000 0.275 63 L C 0.681 177.617 176.870 0.110 0.000 1.022 63 L CA -1.177 53.742 54.840 0.133 0.000 0.812 63 L CB 1.627 43.796 42.059 0.183 0.000 1.257 63 L HN 0.639 nan 8.230 nan 0.000 0.435 64 S N 1.157 116.930 115.700 0.122 0.000 2.603 64 S HA 0.317 4.787 4.470 -0.001 0.000 0.268 64 S C 1.220 175.899 174.600 0.131 0.000 1.317 64 S CA -0.059 58.246 58.200 0.175 0.000 1.012 64 S CB 1.598 64.987 63.200 0.315 0.000 0.926 64 S HN 0.746 nan 8.310 nan 0.000 0.539 65 A N 2.506 125.390 122.820 0.106 0.000 2.093 65 A HA 0.035 4.355 4.320 -0.001 0.000 0.222 65 A C 2.094 179.731 177.584 0.088 0.000 1.162 65 A CA 1.805 53.888 52.037 0.077 0.000 0.655 65 A CB -1.681 17.349 19.000 0.051 0.000 0.805 65 A HN 1.235 nan 8.150 nan 0.000 0.461 66 G N -0.935 107.932 108.800 0.111 0.000 2.484 66 G HA2 0.016 3.976 3.960 -0.001 0.000 0.218 66 G HA3 0.016 3.976 3.960 -0.001 0.000 0.218 66 G C 1.351 176.341 174.900 0.151 0.000 1.130 66 G CA 0.880 46.063 45.100 0.138 0.000 0.784 66 G HN 0.477 nan 8.290 nan 0.000 0.543 67 L N -0.760 120.526 121.223 0.105 0.000 2.515 67 L HA 0.227 4.567 4.340 -0.001 0.000 0.223 67 L C 2.432 179.287 176.870 -0.025 0.000 1.079 67 L CA 0.058 54.932 54.840 0.057 0.000 0.857 67 L CB 0.105 42.211 42.059 0.079 0.000 1.050 67 L HN 0.084 nan 8.230 nan 0.000 0.476 68 E N 1.144 121.355 120.200 0.018 0.000 2.164 68 E HA -0.237 4.112 4.350 -0.001 0.000 0.206 68 E C -0.776 175.768 176.600 -0.093 0.000 1.032 68 E CA 1.901 58.315 56.400 0.023 0.000 0.832 68 E CB -0.923 28.809 29.700 0.053 0.000 0.742 68 E HN 0.307 nan 8.360 nan 0.000 0.460 69 P HA -0.109 nan 4.420 nan 0.000 0.223 69 P C 0.240 177.267 177.300 -0.455 0.000 1.144 69 P CA 1.308 64.146 63.100 -0.437 0.000 0.783 69 P CB 0.183 31.359 31.700 -0.873 0.000 0.771 70 V N -6.389 113.303 119.914 -0.370 0.000 2.925 70 V HA 0.603 4.722 4.120 -0.001 0.000 0.361 70 V C 1.455 177.473 176.094 -0.127 0.000 1.361 70 V CA 0.024 62.195 62.300 -0.215 0.000 1.184 70 V CB -0.447 31.281 31.823 -0.158 0.000 1.245 70 V HN -0.079 nan 8.190 nan 0.000 0.575 71 A N 1.712 124.453 122.820 -0.132 0.000 1.884 71 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 71 A C 2.510 179.950 177.584 -0.239 0.000 1.197 71 A CA 3.060 54.988 52.037 -0.182 0.000 0.637 71 A CB -0.971 17.883 19.000 -0.243 0.000 0.827 71 A HN 1.346 nan 8.150 nan 0.000 0.450 72 A N -0.183 122.512 122.820 -0.208 0.000 1.859 72 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 72 A C 1.852 179.377 177.584 -0.098 0.000 1.198 72 A CA 1.892 53.832 52.037 -0.161 0.000 0.629 72 A CB -0.841 18.096 19.000 -0.105 0.000 0.830 72 A HN 0.679 nan 8.150 nan 0.000 0.446 73 E N -1.122 119.039 120.200 -0.064 0.000 2.331 73 E HA -0.164 4.185 4.350 -0.001 0.000 0.199 73 E C 1.908 178.498 176.600 -0.017 0.000 1.008 73 E CA 0.808 57.193 56.400 -0.026 0.000 0.843 73 E CB -0.426 29.272 29.700 -0.003 0.000 0.761 73 E HN 0.695 nan 8.360 nan 0.000 0.507 74 C N 0.230 119.508 119.300 -0.037 0.000 2.518 74 C HA -0.013 4.446 4.460 -0.001 0.000 0.279 74 C C 2.524 177.513 174.990 -0.002 0.000 1.279 74 C CA 0.165 59.177 59.018 -0.009 0.000 1.703 74 C CB -0.749 26.985 27.740 -0.010 0.000 2.072 74 C HN 0.400 nan 8.230 nan 0.000 0.487 75 L N 1.481 122.676 121.223 -0.047 0.000 2.079 75 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 75 L C 2.855 179.737 176.870 0.020 0.000 1.081 75 L CA 1.725 56.558 54.840 -0.013 0.000 0.752 75 L CB -0.930 41.082 42.059 -0.078 0.000 0.896 75 L HN 0.356 nan 8.230 nan 0.000 0.433 76 A N 0.237 123.056 122.820 -0.002 0.000 1.883 76 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 76 A C 2.381 179.973 177.584 0.013 0.000 1.186 76 A CA 1.917 53.959 52.037 0.009 0.000 0.624 76 A CB -0.428 18.571 19.000 -0.002 0.000 0.822 76 A HN 0.320 nan 8.150 nan 0.000 0.444 77 K N -1.731 118.676 120.400 0.010 0.000 2.044 77 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 77 K C 2.105 178.693 176.600 -0.020 0.000 1.049 77 K CA 1.923 58.209 56.287 -0.001 0.000 0.927 77 K CB -0.272 32.236 32.500 0.013 0.000 0.713 77 K HN 0.393 nan 8.250 nan 0.000 0.443 78 M N 0.759 120.378 119.600 0.032 0.000 2.059 78 M HA -0.178 4.302 4.480 -0.001 0.000 0.259 78 M C 2.263 178.623 176.300 0.099 0.000 1.072 78 M CA 1.997 57.339 55.300 0.071 0.000 1.117 78 M CB -0.499 32.248 32.600 0.244 0.000 1.320 78 M HN 0.195 nan 8.290 nan 0.000 0.408 79 S N -0.455 115.338 115.700 0.155 0.000 2.420 79 S HA -0.210 4.259 4.470 -0.001 0.000 0.237 79 S C 2.099 176.744 174.600 0.075 0.000 1.023 79 S CA 1.312 59.613 58.200 0.168 0.000 0.991 79 S CB -0.695 62.583 63.200 0.130 0.000 0.792 79 S HN 0.504 nan 8.310 nan 0.000 0.488 80 R N 0.048 120.547 120.500 -0.002 0.000 2.073 80 R HA 0.125 4.464 4.340 -0.001 0.000 0.229 80 R C 2.419 178.636 176.300 -0.138 0.000 1.120 80 R CA 1.227 57.294 56.100 -0.055 0.000 0.967 80 R CB -0.535 29.730 30.300 -0.059 0.000 0.862 80 R HN 0.479 nan 8.270 nan 0.000 0.436 81 L N -0.017 121.062 121.223 -0.241 0.000 2.017 81 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 81 L C 1.503 178.087 176.870 -0.476 0.000 1.073 81 L CA 1.849 56.416 54.840 -0.455 0.000 0.745 81 L CB -0.358 41.249 42.059 -0.754 0.000 0.894 81 L HN -0.005 nan 8.230 nan 0.000 0.432 82 F N -0.071 119.837 119.950 -0.070 0.000 2.743 82 F HA 0.141 4.668 4.527 -0.001 0.000 0.297 82 F C 0.958 176.724 175.800 -0.056 0.000 1.131 82 F CA 0.394 58.364 58.000 -0.050 0.000 1.426 82 F CB -0.664 38.373 39.000 0.062 0.000 1.116 82 F HN 0.213 nan 8.300 nan 0.000 0.583 83 D N 0.186 120.629 120.400 0.072 0.000 2.739 83 D HA -0.191 4.448 4.640 -0.001 0.000 0.240 83 D C 0.759 177.108 176.300 0.082 0.000 1.114 83 D CA 0.271 54.283 54.000 0.020 0.000 0.695 83 D CB -1.218 39.534 40.800 -0.079 0.000 1.078 83 D HN 0.285 nan 8.370 nan 0.000 0.434 84 L N -0.195 121.124 121.223 0.160 0.000 2.456 84 L HA -0.127 4.213 4.340 -0.001 0.000 0.224 84 L C 2.537 179.495 176.870 0.147 0.000 1.148 84 L CA 1.193 56.158 54.840 0.208 0.000 0.825 84 L CB -0.494 41.718 42.059 0.256 0.000 0.937 84 L HN 0.324 nan 8.230 nan 0.000 0.450 85 Q N -0.286 119.566 119.800 0.087 0.000 2.378 85 Q HA -0.053 4.286 4.340 -0.001 0.000 0.205 85 Q C 1.171 177.179 176.000 0.012 0.000 0.954 85 Q CA 0.384 56.220 55.803 0.054 0.000 0.901 85 Q CB -0.974 27.791 28.738 0.044 0.000 0.981 85 Q HN 0.365 nan 8.270 nan 0.000 0.483 86 C N 2.620 121.913 119.300 -0.012 0.000 2.634 86 C HA 0.192 4.651 4.460 -0.001 0.000 0.418 86 C C 0.101 175.010 174.990 -0.136 0.000 1.373 86 C CA -0.257 58.694 59.018 -0.112 0.000 1.756 86 C CB -0.851 26.797 27.740 -0.153 0.000 2.589 86 C HN 0.618 nan 8.230 nan 0.000 0.602 87 N N 7.466 126.035 118.700 -0.218 0.000 2.800 87 N HA 0.249 4.989 4.740 -0.001 0.000 0.240 87 N C -1.200 174.135 175.510 -0.290 0.000 1.096 87 N CA -1.592 51.342 53.050 -0.192 0.000 0.877 87 N CB 1.299 39.693 38.487 -0.155 0.000 1.138 87 N HN 0.540 nan 8.380 nan 0.000 0.509 88 P HA -0.250 nan 4.420 nan 0.000 0.219 88 P C 0.722 177.851 177.300 -0.284 0.000 1.153 88 P CA 1.493 64.400 63.100 -0.321 0.000 0.865 88 P CB 0.379 31.936 31.700 -0.238 0.000 0.788 89 Q N -1.060 118.615 119.800 -0.208 0.000 2.364 89 Q HA -0.077 4.262 4.340 -0.001 0.000 0.209 89 Q C 2.241 178.126 176.000 -0.193 0.000 0.977 89 Q CA 0.870 56.571 55.803 -0.169 0.000 0.885 89 Q CB -0.418 28.249 28.738 -0.118 0.000 0.941 89 Q HN 0.405 nan 8.270 nan 0.000 0.464 90 I N -1.306 119.100 120.570 -0.274 0.000 2.499 90 I HA -0.141 4.028 4.170 -0.001 0.000 0.243 90 I C 2.105 177.958 176.117 -0.440 0.000 1.085 90 I CA 0.261 61.383 61.300 -0.296 0.000 1.422 90 I CB -0.274 37.530 38.000 -0.326 0.000 1.165 90 I HN -0.072 nan 8.210 nan 0.000 0.440 91 V N 1.814 121.288 119.914 -0.733 0.000 2.233 91 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 91 V C 2.250 178.065 176.094 -0.465 0.000 1.050 91 V CA 2.197 63.953 62.300 -0.906 0.000 1.010 91 V CB -0.812 30.282 31.823 -1.214 0.000 0.637 91 V HN 0.443 nan 8.190 nan 0.000 0.444 92 N N 0.443 118.915 118.700 -0.380 0.000 2.205 92 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 92 N C 1.773 177.182 175.510 -0.170 0.000 1.015 92 N CA 1.673 54.573 53.050 -0.250 0.000 0.862 92 N CB -0.581 37.766 38.487 -0.234 0.000 0.986 92 N HN 0.578 nan 8.380 nan 0.000 0.429 93 G N 0.960 109.665 108.800 -0.159 0.000 2.484 93 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.215 93 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.215 93 G C 1.662 176.543 174.900 -0.033 0.000 1.219 93 G CA 1.294 46.343 45.100 -0.086 0.000 0.791 93 G HN 0.417 nan 8.290 nan 0.000 0.550 94 A N 0.028 122.843 122.820 -0.009 0.000 2.024 94 A HA 0.082 4.402 4.320 -0.001 0.000 0.220 94 A C 2.403 180.066 177.584 0.132 0.000 1.164 94 A CA 1.362 53.461 52.037 0.104 0.000 0.643 94 A CB -0.280 18.870 19.000 0.250 0.000 0.806 94 A HN 0.379 nan 8.150 nan 0.000 0.451 95 L N -2.357 118.899 121.223 0.056 0.000 2.253 95 L HA 0.220 4.560 4.340 -0.001 0.000 0.205 95 L C 1.953 178.842 176.870 0.033 0.000 1.078 95 L CA 0.533 55.406 54.840 0.055 0.000 0.805 95 L CB -0.959 41.058 42.059 -0.071 0.000 0.963 95 L HN 0.621 nan 8.230 nan 0.000 0.459 96 G N 0.823 109.607 108.800 -0.026 0.000 2.583 96 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.292 96 G HA3 -0.456 3.503 3.960 -0.001 0.000 0.292 96 G C 0.717 175.586 174.900 -0.052 0.000 1.203 96 G CA 0.726 45.811 45.100 -0.026 0.000 0.987 96 G HN 0.248 nan 8.290 nan 0.000 0.554 97 R N 0.383 120.883 120.500 -0.000 0.000 2.388 97 R HA 0.003 4.343 4.340 -0.001 0.000 0.233 97 R C 2.394 178.685 176.300 -0.016 0.000 1.156 97 R CA 2.217 58.319 56.100 0.003 0.000 1.036 97 R CB -0.684 29.650 30.300 0.057 0.000 0.847 97 R HN 0.662 nan 8.270 nan 0.000 0.483 98 L N -1.623 119.565 121.223 -0.058 0.000 2.007 98 L HA 0.177 4.517 4.340 -0.001 0.000 0.205 98 L C 1.785 178.410 176.870 -0.408 0.000 1.073 98 L CA 2.395 57.138 54.840 -0.163 0.000 0.744 98 L CB -1.009 40.894 42.059 -0.262 0.000 0.898 98 L HN 0.178 nan 8.230 nan 0.000 0.435 99 G N -1.939 106.487 108.800 -0.624 0.000 3.088 99 G HA2 0.184 4.143 3.960 -0.001 0.000 0.217 99 G HA3 0.184 4.143 3.960 -0.001 0.000 0.217 99 G C 1.371 175.891 174.900 -0.632 0.000 1.159 99 G CA 0.380 44.742 45.100 -1.231 0.000 0.760 99 G HN 0.579 nan 8.290 nan 0.000 0.550 100 A N 0.817 123.429 122.820 -0.347 0.000 2.245 100 A HA 0.233 4.553 4.320 -0.001 0.000 0.217 100 A C 2.567 180.046 177.584 -0.175 0.000 1.171 100 A CA 1.869 53.779 52.037 -0.212 0.000 0.688 100 A CB -0.300 18.622 19.000 -0.129 0.000 0.781 100 A HN 0.605 nan 8.150 nan 0.000 0.479 101 A N 0.425 123.122 122.820 -0.204 0.000 1.873 101 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 101 A C 1.494 179.004 177.584 -0.123 0.000 1.186 101 A CA 1.283 53.246 52.037 -0.123 0.000 0.616 101 A CB -0.111 18.831 19.000 -0.098 0.000 0.823 101 A HN 0.662 nan 8.150 nan 0.000 0.442 102 R N -1.242 119.140 120.500 -0.198 0.000 2.625 102 R HA 0.269 4.609 4.340 -0.001 0.000 0.286 102 R C -2.991 173.168 176.300 -0.234 0.000 1.406 102 R CA -1.263 54.728 56.100 -0.182 0.000 1.052 102 R CB 0.831 31.024 30.300 -0.178 0.000 1.203 102 R HN 0.135 nan 8.270 nan 0.000 0.502 103 P HA -0.061 nan 4.420 nan 0.000 0.221 103 P C 1.159 178.303 177.300 -0.260 0.000 1.150 103 P CA 1.241 64.209 63.100 -0.221 0.000 0.800 103 P CB 0.144 31.737 31.700 -0.177 0.000 0.787 104 G N 0.603 109.250 108.800 -0.256 0.000 2.882 104 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.206 104 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.206 104 G C 0.645 175.209 174.900 -0.561 0.000 1.155 104 G CA -0.261 44.630 45.100 -0.349 0.000 0.800 104 G HN 0.214 nan 8.290 nan 0.000 0.524 105 L N 1.552 122.447 121.223 -0.547 0.000 2.534 105 L HA 0.259 4.599 4.340 -0.001 0.000 0.271 105 L C -0.274 176.181 176.870 -0.691 0.000 1.178 105 L CA 0.572 54.924 54.840 -0.814 0.000 0.907 105 L CB 0.285 41.931 42.059 -0.688 0.000 1.164 105 L HN 0.088 nan 8.230 nan 0.000 0.482 106 R N 4.110 124.189 120.500 -0.702 0.000 2.873 106 R HA 0.448 4.788 4.340 -0.001 0.000 0.264 106 R C -0.906 175.189 176.300 -0.342 0.000 1.026 106 R CA -1.149 54.676 56.100 -0.460 0.000 1.002 106 R CB 1.525 31.438 30.300 -0.644 0.000 1.174 106 R HN 0.517 nan 8.270 nan 0.000 0.488 107 L N 3.263 124.301 121.223 -0.309 0.000 2.295 107 L HA 0.405 4.744 4.340 -0.001 0.000 0.288 107 L C -2.291 174.351 176.870 -0.380 0.000 1.079 107 L CA -1.563 53.006 54.840 -0.453 0.000 0.830 107 L CB 0.751 42.423 42.059 -0.644 0.000 1.200 107 L HN 0.290 nan 8.230 nan 0.000 0.438 108 P HA 0.203 nan 4.420 nan 0.000 0.264 108 P C 0.115 177.208 177.300 -0.345 0.000 1.229 108 P CA 0.140 62.983 63.100 -0.429 0.000 0.780 108 P CB 0.794 32.071 31.700 -0.706 0.000 0.808 109 G N 2.470 111.086 108.800 -0.307 0.000 2.829 109 G HA2 0.508 4.467 3.960 -0.001 0.000 0.173 109 G HA3 0.508 4.467 3.960 -0.001 0.000 0.173 109 G C -0.388 174.353 174.900 -0.265 0.000 1.476 109 G CA -0.200 44.731 45.100 -0.281 0.000 1.072 109 G HN 0.643 nan 8.290 nan 0.000 0.577 110 C N -3.386 115.771 119.300 -0.237 0.000 3.291 110 C HA 0.684 5.143 4.460 -0.001 0.000 0.316 110 C C 1.034 175.922 174.990 -0.170 0.000 1.391 110 C CA -0.188 58.707 59.018 -0.206 0.000 1.394 110 C CB 1.162 28.787 27.740 -0.192 0.000 1.744 110 C HN 0.791 nan 8.230 nan 0.000 0.461 111 V N 0.458 120.293 119.914 -0.131 0.000 3.650 111 V HA 0.263 4.382 4.120 -0.001 0.000 0.271 111 V C -0.033 176.042 176.094 -0.031 0.000 1.281 111 V CA 2.006 64.261 62.300 -0.075 0.000 1.120 111 V CB -0.793 31.011 31.823 -0.033 0.000 0.856 111 V HN 1.014 nan 8.190 nan 0.000 0.443 112 D N -1.825 118.548 120.400 -0.045 0.000 2.871 112 D HA 0.511 5.150 4.640 -0.001 0.000 0.209 112 D C 0.583 176.893 176.300 0.018 0.000 1.292 112 D CA 0.304 54.314 54.000 0.016 0.000 0.869 112 D CB 1.659 42.491 40.800 0.053 0.000 1.663 112 D HN 0.030 nan 8.370 nan 0.000 0.557 113 A N 3.130 126.010 122.820 0.101 0.000 1.902 113 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 113 A C 1.877 179.640 177.584 0.298 0.000 1.181 113 A CA 1.229 53.366 52.037 0.166 0.000 0.623 113 A CB -0.747 18.431 19.000 0.297 0.000 0.818 113 A HN 0.621 nan 8.150 nan 0.000 0.443 114 F N 0.961 121.002 119.950 0.152 0.000 2.069 114 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 114 F C 2.178 178.045 175.800 0.110 0.000 1.113 114 F CA 2.172 60.254 58.000 0.137 0.000 1.214 114 F CB -0.721 38.355 39.000 0.127 0.000 0.978 114 F HN 0.465 nan 8.300 nan 0.000 0.474 115 E N -0.319 119.709 120.200 -0.286 0.000 2.070 115 E HA -0.374 3.975 4.350 -0.001 0.000 0.197 115 E C 2.233 178.560 176.600 -0.455 0.000 1.004 115 E CA 1.701 57.696 56.400 -0.675 0.000 0.805 115 E CB -0.376 28.774 29.700 -0.917 0.000 0.744 115 E HN 0.470 nan 8.360 nan 0.000 0.451 116 Q N -0.037 119.632 119.800 -0.219 0.000 2.226 116 Q HA -0.066 4.274 4.340 -0.001 0.000 0.204 116 Q C 1.866 177.920 176.000 0.089 0.000 0.975 116 Q CA 1.752 57.506 55.803 -0.082 0.000 0.866 116 Q CB -0.644 28.020 28.738 -0.122 0.000 0.915 116 Q HN 0.392 nan 8.270 nan 0.000 0.440 117 G N -0.861 107.999 108.800 0.100 0.000 2.402 117 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 117 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 117 G C 1.405 176.245 174.900 -0.100 0.000 1.162 117 G CA 0.900 45.970 45.100 -0.050 0.000 0.777 117 G HN 0.303 nan 8.290 nan 0.000 0.539 118 V N 0.819 120.616 119.914 -0.196 0.000 2.307 118 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 118 V C 2.943 179.068 176.094 0.052 0.000 1.045 118 V CA 1.807 64.062 62.300 -0.075 0.000 1.024 118 V CB -0.454 31.357 31.823 -0.021 0.000 0.651 118 V HN 0.301 nan 8.190 nan 0.000 0.449 119 R N 0.373 120.905 120.500 0.054 0.000 2.073 119 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 119 R C 2.391 178.780 176.300 0.148 0.000 1.134 119 R CA 1.584 57.748 56.100 0.106 0.000 0.952 119 R CB -0.721 29.620 30.300 0.068 0.000 0.850 119 R HN 0.526 nan 8.270 nan 0.000 0.433 120 A N 0.971 123.903 122.820 0.188 0.000 2.067 120 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 120 A C 2.091 179.773 177.584 0.163 0.000 1.158 120 A CA 0.980 53.148 52.037 0.219 0.000 0.661 120 A CB -0.339 18.851 19.000 0.317 0.000 0.801 120 A HN 0.173 nan 8.150 nan 0.000 0.452 121 I N -0.549 120.093 120.570 0.120 0.000 2.206 121 I HA -0.164 4.005 4.170 -0.001 0.000 0.239 121 I C 2.043 178.226 176.117 0.109 0.000 1.078 121 I CA 0.934 62.303 61.300 0.115 0.000 1.367 121 I CB -0.311 37.733 38.000 0.074 0.000 1.078 121 I HN 0.243 nan 8.210 nan 0.000 0.413 122 L N 0.663 121.940 121.223 0.089 0.000 2.353 122 L HA -0.102 4.238 4.340 -0.001 0.000 0.220 122 L C 2.277 179.180 176.870 0.056 0.000 1.133 122 L CA 0.936 55.816 54.840 0.066 0.000 0.798 122 L CB -1.022 41.080 42.059 0.071 0.000 0.922 122 L HN 0.327 nan 8.230 nan 0.000 0.445 123 G N -0.736 108.118 108.800 0.091 0.000 2.848 123 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.208 123 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.208 123 G C 0.611 175.536 174.900 0.042 0.000 1.152 123 G CA -0.264 44.883 45.100 0.078 0.000 0.789 123 G HN 0.355 nan 8.290 nan 0.000 0.531 124 Q N -0.604 119.221 119.800 0.042 0.000 2.304 124 Q HA 0.460 4.800 4.340 -0.001 0.000 0.260 124 Q C 0.731 176.631 176.000 -0.166 0.000 0.965 124 Q CA -0.472 55.281 55.803 -0.084 0.000 0.898 124 Q CB 1.582 30.328 28.738 0.014 0.000 1.196 124 Q HN 0.076 nan 8.270 nan 0.000 0.402 125 L N 1.588 122.637 121.223 -0.290 0.000 3.159 125 L HA -0.332 4.008 4.340 -0.001 0.000 0.370 125 L C 0.406 177.123 176.870 -0.253 0.000 1.458 125 L CA 2.143 56.825 54.840 -0.262 0.000 3.093 125 L CB -1.763 40.193 42.059 -0.171 0.000 1.152 125 L HN 0.603 nan 8.230 nan 0.000 0.779 126 V N -0.685 119.117 119.914 -0.187 0.000 3.611 126 V HA 0.541 4.661 4.120 -0.001 0.000 0.296 126 V C 1.065 177.045 176.094 -0.189 0.000 1.091 126 V CA -0.011 62.190 62.300 -0.165 0.000 1.103 126 V CB 0.912 32.672 31.823 -0.105 0.000 1.157 126 V HN 0.916 nan 8.190 nan 0.000 0.471 127 S N 0.153 115.757 115.700 -0.160 0.000 2.632 127 S HA 0.337 4.807 4.470 -0.001 0.000 0.267 127 S C 0.905 175.432 174.600 -0.121 0.000 1.276 127 S CA -0.044 58.062 58.200 -0.156 0.000 0.998 127 S CB 1.254 64.376 63.200 -0.131 0.000 0.953 127 S HN 0.931 nan 8.310 nan 0.000 0.547 128 V N 2.140 121.980 119.914 -0.124 0.000 2.250 128 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 128 V C 3.014 179.060 176.094 -0.079 0.000 1.060 128 V CA 2.625 64.862 62.300 -0.105 0.000 1.030 128 V CB -1.913 29.831 31.823 -0.132 0.000 0.643 128 V HN 1.030 nan 8.190 nan 0.000 0.445 129 A N -0.751 122.022 122.820 -0.079 0.000 1.865 129 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 129 A C 2.180 179.737 177.584 -0.045 0.000 1.191 129 A CA 2.605 54.606 52.037 -0.059 0.000 0.623 129 A CB -0.632 18.334 19.000 -0.057 0.000 0.826 129 A HN 0.461 nan 8.150 nan 0.000 0.444 130 M N 0.291 119.859 119.600 -0.054 0.000 2.080 130 M HA -0.103 4.377 4.480 -0.001 0.000 0.260 130 M C 2.188 178.470 176.300 -0.030 0.000 1.068 130 M CA 1.759 57.032 55.300 -0.045 0.000 1.109 130 M CB -0.876 31.688 32.600 -0.059 0.000 1.342 130 M HN 0.415 nan 8.290 nan 0.000 0.405 131 A N -0.545 122.256 122.820 -0.033 0.000 1.940 131 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 131 A C 2.337 179.931 177.584 0.016 0.000 1.176 131 A CA 2.183 54.216 52.037 -0.007 0.000 0.631 131 A CB -1.382 17.614 19.000 -0.008 0.000 0.814 131 A HN 0.647 nan 8.150 nan 0.000 0.446 132 A N -1.023 121.799 122.820 0.004 0.000 1.969 132 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 132 A C 2.130 179.728 177.584 0.023 0.000 1.169 132 A CA 1.756 53.805 52.037 0.020 0.000 0.635 132 A CB -0.290 18.709 19.000 -0.001 0.000 0.810 132 A HN 0.307 nan 8.150 nan 0.000 0.445 133 K N -0.456 119.948 120.400 0.005 0.000 2.062 133 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 133 K C 1.787 178.393 176.600 0.010 0.000 1.051 133 K CA 0.962 57.250 56.287 0.002 0.000 0.941 133 K CB -0.538 31.956 32.500 -0.011 0.000 0.719 133 K HN 0.365 nan 8.250 nan 0.000 0.440 134 L N 0.848 122.079 121.223 0.013 0.000 1.961 134 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 134 L C 2.382 179.274 176.870 0.037 0.000 1.072 134 L CA 1.937 56.789 54.840 0.020 0.000 0.749 134 L CB -1.336 40.736 42.059 0.022 0.000 0.889 134 L HN 0.138 nan 8.230 nan 0.000 0.432 135 T N -0.259 114.333 114.554 0.065 0.000 2.751 135 T HA -0.304 4.046 4.350 -0.001 0.000 0.268 135 T C 1.895 176.641 174.700 0.076 0.000 1.045 135 T CA 1.386 63.550 62.100 0.107 0.000 1.142 135 T CB -0.498 68.479 68.868 0.183 0.000 0.851 135 T HN 0.460 nan 8.240 nan 0.000 0.474 136 A N 1.325 124.180 122.820 0.058 0.000 1.877 136 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 136 A C 2.336 179.921 177.584 0.002 0.000 1.186 136 A CA 1.831 53.890 52.037 0.036 0.000 0.620 136 A CB -0.567 18.448 19.000 0.025 0.000 0.822 136 A HN 0.349 nan 8.150 nan 0.000 0.443 137 R N -0.647 119.850 120.500 -0.005 0.000 2.083 137 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 137 R C 1.979 178.252 176.300 -0.045 0.000 1.137 137 R CA 1.742 57.825 56.100 -0.028 0.000 0.951 137 R CB -0.626 29.662 30.300 -0.020 0.000 0.851 137 R HN 0.318 nan 8.270 nan 0.000 0.434 138 V N 0.457 120.364 119.914 -0.012 0.000 2.490 138 V HA -0.235 3.885 4.120 -0.001 0.000 0.250 138 V C 2.214 178.280 176.094 -0.046 0.000 1.061 138 V CA 1.893 64.207 62.300 0.024 0.000 1.064 138 V CB -0.682 31.170 31.823 0.047 0.000 0.670 138 V HN 0.506 nan 8.190 nan 0.000 0.461 139 A N -0.256 122.500 122.820 -0.107 0.000 1.854 139 A HA -0.233 4.087 4.320 -0.001 0.000 0.214 139 A C 2.201 179.740 177.584 -0.074 0.000 1.192 139 A CA 1.808 53.754 52.037 -0.151 0.000 0.611 139 A CB -0.558 18.393 19.000 -0.082 0.000 0.832 139 A HN 0.507 nan 8.150 nan 0.000 0.442 140 Q N -0.363 119.404 119.800 -0.055 0.000 2.061 140 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 140 Q C 1.854 177.795 176.000 -0.099 0.000 0.984 140 Q CA 2.091 57.862 55.803 -0.054 0.000 0.846 140 Q CB -0.538 28.170 28.738 -0.050 0.000 0.902 140 Q HN 0.540 nan 8.270 nan 0.000 0.421 141 L N -0.783 120.337 121.223 -0.171 0.000 1.988 141 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 141 L C 1.486 178.118 176.870 -0.396 0.000 1.071 141 L CA 1.913 56.545 54.840 -0.345 0.000 0.744 141 L CB -0.801 40.937 42.059 -0.536 0.000 0.893 141 L HN 0.331 nan 8.230 nan 0.000 0.433 142 Y N -0.042 120.226 120.300 -0.054 0.000 2.457 142 Y HA 0.429 4.979 4.550 -0.001 0.000 0.263 142 Y C 1.497 177.366 175.900 -0.052 0.000 1.164 142 Y CA -0.293 57.778 58.100 -0.048 0.000 1.274 142 Y CB -0.761 37.666 38.460 -0.054 0.000 1.097 142 Y HN 0.207 nan 8.280 nan 0.000 0.523 143 G N 0.388 109.211 108.800 0.039 0.000 2.537 143 G HA2 0.392 4.352 3.960 -0.001 0.000 0.273 143 G HA3 0.392 4.352 3.960 -0.001 0.000 0.273 143 G C -0.554 174.381 174.900 0.058 0.000 1.189 143 G CA -0.547 44.573 45.100 0.033 0.000 0.881 143 G HN 0.195 nan 8.290 nan 0.000 0.535 144 E N -0.419 119.829 120.200 0.080 0.000 2.191 144 E HA 0.329 4.678 4.350 -0.001 0.000 0.274 144 E C -0.106 176.550 176.600 0.093 0.000 0.948 144 E CA -0.671 55.777 56.400 0.080 0.000 0.802 144 E CB 2.330 32.081 29.700 0.085 0.000 1.137 144 E HN 0.437 nan 8.360 nan 0.000 0.397 145 R N 2.841 123.390 120.500 0.082 0.000 2.459 145 R HA 0.313 4.652 4.340 -0.001 0.000 0.281 145 R C -0.639 175.729 176.300 0.113 0.000 1.050 145 R CA -0.476 55.684 56.100 0.101 0.000 1.055 145 R CB 0.594 30.941 30.300 0.077 0.000 1.045 145 R HN 0.479 nan 8.270 nan 0.000 0.495 146 L N 4.102 125.418 121.223 0.155 0.000 2.305 146 L HA 0.103 4.443 4.340 -0.001 0.000 0.281 146 L C 0.698 177.640 176.870 0.120 0.000 1.085 146 L CA -0.532 54.405 54.840 0.161 0.000 0.813 146 L CB 1.443 43.652 42.059 0.249 0.000 1.157 146 L HN 0.783 nan 8.230 nan 0.000 0.436 147 D N 1.444 121.885 120.400 0.069 0.000 2.084 147 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 147 D C 1.362 177.642 176.300 -0.034 0.000 0.985 147 D CA 1.374 55.388 54.000 0.022 0.000 0.826 147 D CB 0.146 40.951 40.800 0.008 0.000 0.978 147 D HN 0.663 nan 8.370 nan 0.000 0.456 148 D N -0.956 119.393 120.400 -0.084 0.000 2.158 148 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 148 D C -0.236 175.710 176.300 -0.589 0.000 0.995 148 D CA 0.801 54.610 54.000 -0.319 0.000 0.846 148 D CB 0.095 40.712 40.800 -0.305 0.000 0.941 148 D HN 0.031 nan 8.370 nan 0.000 0.456 149 F N -1.224 118.782 119.950 0.093 0.000 2.676 149 F HA 0.336 4.862 4.527 -0.001 0.000 0.371 149 F C -1.761 174.129 175.800 0.151 0.000 1.141 149 F CA -2.259 55.828 58.000 0.145 0.000 1.133 149 F CB 2.018 41.148 39.000 0.218 0.000 1.376 149 F HN -0.184 nan 8.300 nan 0.000 0.491 150 P HA -0.251 nan 4.420 nan 0.000 0.213 150 P C 1.756 179.139 177.300 0.139 0.000 1.170 150 P CA 1.959 65.143 63.100 0.139 0.000 0.902 150 P CB 0.212 31.964 31.700 0.087 0.000 0.789 151 E N -0.443 119.833 120.200 0.126 0.000 2.086 151 E HA -0.233 4.116 4.350 -0.001 0.000 0.200 151 E C 0.402 176.972 176.600 -0.051 0.000 1.012 151 E CA 1.427 57.824 56.400 -0.004 0.000 0.812 151 E CB -1.578 28.066 29.700 -0.093 0.000 0.743 151 E HN 0.273 nan 8.360 nan 0.000 0.453 152 Y N 0.640 121.005 120.300 0.108 0.000 2.357 152 Y HA 0.401 4.951 4.550 -0.001 0.000 0.340 152 Y C 0.779 176.736 175.900 0.096 0.000 1.260 152 Y CA -0.056 58.098 58.100 0.090 0.000 1.425 152 Y CB 0.705 39.220 38.460 0.092 0.000 1.326 152 Y HN 0.070 nan 8.280 nan 0.000 0.580 153 I N 1.284 122.027 120.570 0.288 0.000 2.722 153 I HA 0.396 4.566 4.170 -0.001 0.000 0.295 153 I C -1.210 175.036 176.117 0.214 0.000 1.161 153 I CA -0.577 60.840 61.300 0.195 0.000 1.032 153 I CB 1.065 39.136 38.000 0.118 0.000 1.244 153 I HN 0.587 nan 8.210 nan 0.000 0.421 154 C N 5.505 124.916 119.300 0.185 0.000 2.534 154 C HA 0.323 4.782 4.460 -0.001 0.000 0.385 154 C C 0.290 175.417 174.990 0.228 0.000 1.264 154 C CA -0.270 58.873 59.018 0.209 0.000 2.342 154 C CB 0.441 28.290 27.740 0.183 0.000 2.564 154 C HN 0.611 nan 8.230 nan 0.000 0.603 155 F N 3.306 123.333 119.950 0.128 0.000 2.545 155 F HA 0.267 4.794 4.527 -0.001 0.000 0.348 155 F C -1.756 174.139 175.800 0.158 0.000 1.163 155 F CA -1.379 56.698 58.000 0.128 0.000 1.331 155 F CB 0.222 39.292 39.000 0.116 0.000 1.138 155 F HN 0.423 nan 8.300 nan 0.000 0.602 156 P HA 0.048 nan 4.420 nan 0.000 0.264 156 P C -0.795 176.643 177.300 0.229 0.000 1.193 156 P CA 0.035 63.079 63.100 -0.093 0.000 0.763 156 P CB 0.289 31.858 31.700 -0.217 0.000 0.810 157 T N 1.445 116.129 114.554 0.218 0.000 2.882 157 T HA 0.248 4.597 4.350 -0.001 0.000 0.287 157 T C -1.888 172.900 174.700 0.147 0.000 1.014 157 T CA -1.800 60.441 62.100 0.234 0.000 1.049 157 T CB 0.478 69.417 68.868 0.117 0.000 1.001 157 T HN 0.109 nan 8.240 nan 0.000 0.525 158 P HA -0.220 nan 4.420 nan 0.000 0.213 158 P C 2.128 179.316 177.300 -0.186 0.000 1.170 158 P CA 1.340 64.158 63.100 -0.470 0.000 0.902 158 P CB -0.029 31.248 31.700 -0.705 0.000 0.789 159 Q N 0.071 119.795 119.800 -0.125 0.000 2.045 159 Q HA -0.243 4.096 4.340 -0.001 0.000 0.206 159 Q C 2.168 178.136 176.000 -0.053 0.000 0.991 159 Q CA 1.788 57.545 55.803 -0.077 0.000 0.851 159 Q CB -1.493 27.216 28.738 -0.049 0.000 0.911 159 Q HN 0.103 nan 8.270 nan 0.000 0.418 160 R N 1.083 121.569 120.500 -0.023 0.000 2.117 160 R HA -0.017 4.322 4.340 -0.001 0.000 0.243 160 R C 2.376 178.609 176.300 -0.113 0.000 1.143 160 R CA 1.356 57.447 56.100 -0.015 0.000 0.968 160 R CB -0.716 29.613 30.300 0.048 0.000 0.863 160 R HN 0.435 nan 8.270 nan 0.000 0.444 161 L N -0.720 120.435 121.223 -0.113 0.000 2.179 161 L HA 0.069 4.409 4.340 -0.001 0.000 0.208 161 L C 2.288 179.063 176.870 -0.158 0.000 1.096 161 L CA 0.893 55.609 54.840 -0.206 0.000 0.779 161 L CB -0.424 41.634 42.059 -0.000 0.000 0.922 161 L HN 0.344 nan 8.230 nan 0.000 0.443 162 A N 0.172 122.935 122.820 -0.094 0.000 1.873 162 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 162 A C 1.768 179.309 177.584 -0.071 0.000 1.186 162 A CA 1.280 53.275 52.037 -0.070 0.000 0.616 162 A CB -0.519 18.440 19.000 -0.069 0.000 0.823 162 A HN 0.313 nan 8.150 nan 0.000 0.442 163 A N -0.294 122.482 122.820 -0.073 0.000 3.135 163 A HA 0.615 4.934 4.320 -0.001 0.000 0.253 163 A C 0.357 177.899 177.584 -0.072 0.000 1.638 163 A CA 0.483 52.491 52.037 -0.050 0.000 1.295 163 A CB -1.370 17.614 19.000 -0.026 0.000 1.106 163 A HN 1.167 nan 8.150 nan 0.000 0.648 164 A N 0.420 123.173 122.820 -0.112 0.000 2.449 164 A HA 0.603 4.922 4.320 -0.001 0.000 0.302 164 A C -0.985 176.571 177.584 -0.046 0.000 1.048 164 A CA -0.603 51.341 52.037 -0.154 0.000 0.708 164 A CB 0.956 19.627 19.000 -0.549 0.000 1.274 164 A HN 0.437 nan 8.150 nan 0.000 0.410 165 D N 2.602 123.028 120.400 0.044 0.000 2.295 165 D HA 0.449 5.088 4.640 -0.001 0.000 0.248 165 D C -1.637 174.700 176.300 0.061 0.000 1.154 165 D CA -1.479 52.552 54.000 0.052 0.000 0.857 165 D CB 1.270 42.110 40.800 0.067 0.000 1.117 165 D HN 0.136 nan 8.370 nan 0.000 0.468 166 P HA -0.240 nan 4.420 nan 0.000 0.218 166 P C 1.146 178.476 177.300 0.050 0.000 1.152 166 P CA 1.154 64.278 63.100 0.039 0.000 0.857 166 P CB 0.202 31.918 31.700 0.026 0.000 0.787 167 Q N -0.947 118.881 119.800 0.047 0.000 2.020 167 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 167 Q C 2.305 178.339 176.000 0.057 0.000 0.982 167 Q CA 1.984 57.813 55.803 0.043 0.000 0.838 167 Q CB -1.442 27.316 28.738 0.033 0.000 0.899 167 Q HN 0.192 nan 8.270 nan 0.000 0.423 168 A N 0.946 123.816 122.820 0.084 0.000 1.892 168 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 168 A C 2.305 179.960 177.584 0.119 0.000 1.188 168 A CA 1.550 53.647 52.037 0.100 0.000 0.631 168 A CB -0.919 18.182 19.000 0.170 0.000 0.822 168 A HN 0.342 nan 8.150 nan 0.000 0.447 169 L N -0.733 120.595 121.223 0.174 0.000 2.131 169 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 169 L C 2.629 179.551 176.870 0.086 0.000 1.092 169 L CA 1.841 56.781 54.840 0.166 0.000 0.759 169 L CB -0.340 41.804 42.059 0.142 0.000 0.903 169 L HN 0.536 nan 8.230 nan 0.000 0.435 170 K N 0.614 121.051 120.400 0.063 0.000 2.025 170 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 170 K C 2.130 178.747 176.600 0.028 0.000 1.049 170 K CA 1.315 57.625 56.287 0.038 0.000 0.933 170 K CB -0.139 32.379 32.500 0.030 0.000 0.714 170 K HN 0.225 nan 8.250 nan 0.000 0.438 171 A N 1.518 124.355 122.820 0.027 0.000 2.024 171 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 171 A C 2.058 179.645 177.584 0.006 0.000 1.164 171 A CA 1.250 53.294 52.037 0.013 0.000 0.643 171 A CB -0.617 18.389 19.000 0.009 0.000 0.806 171 A HN 0.379 nan 8.150 nan 0.000 0.451 172 L N -1.713 119.519 121.223 0.015 0.000 2.265 172 L HA 0.005 4.344 4.340 -0.001 0.000 0.215 172 L C 1.535 178.407 176.870 0.003 0.000 1.117 172 L CA 0.911 55.754 54.840 0.006 0.000 0.782 172 L CB -0.302 41.769 42.059 0.021 0.000 0.914 172 L HN 0.637 nan 8.230 nan 0.000 0.441 173 G N 0.379 109.184 108.800 0.007 0.000 2.321 173 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.177 173 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.177 173 G C -0.259 174.642 174.900 0.001 0.000 1.072 173 G CA -0.063 45.036 45.100 -0.001 0.000 0.768 173 G HN 0.207 nan 8.290 nan 0.000 0.481 174 M N -1.946 117.658 119.600 0.008 0.000 2.520 174 M HA 0.776 5.255 4.480 -0.001 0.000 0.283 174 M C -3.200 173.105 176.300 0.009 0.000 1.237 174 M CA -2.194 53.111 55.300 0.008 0.000 0.885 174 M CB 1.587 34.199 32.600 0.021 0.000 1.727 174 M HN -0.105 nan 8.290 nan 0.000 0.468 175 P HA 0.076 nan 4.420 nan 0.000 0.270 175 P C 0.472 177.780 177.300 0.013 0.000 1.223 175 P CA -0.532 62.570 63.100 0.004 0.000 0.785 175 P CB 0.562 32.261 31.700 -0.002 0.000 0.923 176 L N 2.582 123.812 121.223 0.012 0.000 2.012 176 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 176 L C 1.949 178.830 176.870 0.019 0.000 1.073 176 L CA 2.059 56.908 54.840 0.016 0.000 0.748 176 L CB -0.826 41.240 42.059 0.011 0.000 0.891 176 L HN 0.203 nan 8.230 nan 0.000 0.431 177 K N -0.256 120.152 120.400 0.014 0.000 2.015 177 K HA -0.294 4.026 4.320 -0.001 0.000 0.216 177 K C 2.299 178.916 176.600 0.028 0.000 1.052 177 K CA 2.059 58.355 56.287 0.016 0.000 0.937 177 K CB -0.675 31.832 32.500 0.011 0.000 0.719 177 K HN 0.229 nan 8.250 nan 0.000 0.446 178 R N 0.639 121.157 120.500 0.029 0.000 2.134 178 R HA -0.186 4.154 4.340 -0.001 0.000 0.248 178 R C 2.152 178.482 176.300 0.050 0.000 1.143 178 R CA 2.028 58.151 56.100 0.040 0.000 0.957 178 R CB -0.698 29.621 30.300 0.031 0.000 0.867 178 R HN 0.337 nan 8.270 nan 0.000 0.441 179 A N 0.013 122.859 122.820 0.043 0.000 1.930 179 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 179 A C 1.955 179.569 177.584 0.050 0.000 1.175 179 A CA 1.600 53.665 52.037 0.048 0.000 0.627 179 A CB -0.421 18.605 19.000 0.044 0.000 0.815 179 A HN 0.521 nan 8.150 nan 0.000 0.443 180 E N -0.201 120.026 120.200 0.045 0.000 2.110 180 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 180 E C 2.316 178.968 176.600 0.087 0.000 0.988 180 E CA 0.860 57.289 56.400 0.048 0.000 0.804 180 E CB -0.260 29.455 29.700 0.024 0.000 0.745 180 E HN 0.629 nan 8.360 nan 0.000 0.458 181 A N 1.372 124.247 122.820 0.092 0.000 1.858 181 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 181 A C 2.200 179.884 177.584 0.166 0.000 1.190 181 A CA 1.059 53.182 52.037 0.143 0.000 0.617 181 A CB -0.741 18.327 19.000 0.113 0.000 0.827 181 A HN 0.126 nan 8.150 nan 0.000 0.443 182 L N -0.453 120.840 121.223 0.116 0.000 1.990 182 L HA -0.253 4.087 4.340 -0.001 0.000 0.213 182 L C 2.547 179.499 176.870 0.138 0.000 1.072 182 L CA 1.819 56.728 54.840 0.116 0.000 0.755 182 L CB -0.761 41.344 42.059 0.076 0.000 0.889 182 L HN 0.397 nan 8.230 nan 0.000 0.432 183 I N -1.101 119.527 120.570 0.096 0.000 2.361 183 I HA -0.315 3.855 4.170 -0.001 0.000 0.251 183 I C 2.581 178.764 176.117 0.111 0.000 1.133 183 I CA 1.208 62.551 61.300 0.072 0.000 1.413 183 I CB -0.497 37.525 38.000 0.037 0.000 1.073 183 I HN 0.336 nan 8.210 nan 0.000 0.424 184 H N 1.314 120.419 119.070 0.058 0.000 2.276 184 H HA -0.176 4.380 4.556 -0.000 0.000 0.301 184 H C 2.010 177.407 175.328 0.115 0.000 1.073 184 H CA 1.718 57.797 56.048 0.051 0.000 1.311 184 H CB -0.314 29.476 29.762 0.045 0.000 1.379 184 H HN 0.143 nan 8.280 nan 0.000 0.494 185 L N 0.583 121.878 121.223 0.121 0.000 2.051 185 L HA -0.201 4.139 4.340 -0.001 0.000 0.214 185 L C 2.478 179.437 176.870 0.147 0.000 1.076 185 L CA 2.109 57.044 54.840 0.159 0.000 0.758 185 L CB -1.158 41.041 42.059 0.232 0.000 0.890 185 L HN 0.443 nan 8.230 nan 0.000 0.433 186 A N -0.662 122.257 122.820 0.165 0.000 1.940 186 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 186 A C 2.053 179.536 177.584 -0.168 0.000 1.176 186 A CA 2.311 54.331 52.037 -0.028 0.000 0.631 186 A CB -0.922 18.094 19.000 0.027 0.000 0.814 186 A HN 0.656 nan 8.150 nan 0.000 0.446 187 N N 0.004 118.629 118.700 -0.125 0.000 2.216 187 N HA 0.074 4.814 4.740 -0.001 0.000 0.183 187 N C 1.763 177.194 175.510 -0.133 0.000 1.017 187 N CA 1.204 54.172 53.050 -0.137 0.000 0.861 187 N CB -0.356 38.059 38.487 -0.119 0.000 0.986 187 N HN 0.441 nan 8.380 nan 0.000 0.428 188 A N 0.508 123.243 122.820 -0.141 0.000 2.076 188 A HA 0.006 4.325 4.320 -0.001 0.000 0.220 188 A C 2.163 179.747 177.584 -0.001 0.000 1.160 188 A CA 1.695 53.716 52.037 -0.026 0.000 0.653 188 A CB -0.715 18.391 19.000 0.177 0.000 0.801 188 A HN 0.340 nan 8.150 nan 0.000 0.455 189 A N -0.404 122.371 122.820 -0.074 0.000 1.930 189 A HA 0.156 4.476 4.320 -0.001 0.000 0.215 189 A C 2.049 179.564 177.584 -0.115 0.000 1.176 189 A CA 1.141 53.108 52.037 -0.116 0.000 0.632 189 A CB -0.405 18.375 19.000 -0.368 0.000 0.819 189 A HN 0.451 nan 8.150 nan 0.000 0.445 190 L N -0.656 120.485 121.223 -0.136 0.000 2.156 190 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 190 L C 2.204 179.040 176.870 -0.056 0.000 1.095 190 L CA 1.154 55.935 54.840 -0.099 0.000 0.770 190 L CB -0.426 41.571 42.059 -0.103 0.000 0.914 190 L HN 0.419 nan 8.230 nan 0.000 0.439 191 E N -0.016 120.155 120.200 -0.048 0.000 2.385 191 E HA 0.054 4.404 4.350 -0.001 0.000 0.194 191 E C 1.324 177.922 176.600 -0.002 0.000 1.013 191 E CA 0.540 56.924 56.400 -0.025 0.000 0.866 191 E CB 0.244 29.925 29.700 -0.031 0.000 0.832 191 E HN 0.502 nan 8.360 nan 0.000 0.500 192 G N 1.504 110.308 108.800 0.006 0.000 2.137 192 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.237 192 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.237 192 G C 0.912 175.852 174.900 0.066 0.000 1.002 192 G CA 0.708 45.828 45.100 0.033 0.000 0.702 192 G HN 0.279 nan 8.290 nan 0.000 0.515 193 T N -0.554 114.052 114.554 0.087 0.000 3.014 193 T HA 0.178 4.527 4.350 -0.001 0.000 0.263 193 T C 1.035 175.875 174.700 0.234 0.000 1.078 193 T CA 1.115 63.308 62.100 0.155 0.000 1.135 193 T CB 0.212 69.173 68.868 0.154 0.000 0.895 193 T HN 0.611 nan 8.240 nan 0.000 0.480 194 L N 3.577 124.921 121.223 0.202 0.000 2.260 194 L HA 0.420 4.759 4.340 -0.001 0.000 0.289 194 L C -2.836 174.170 176.870 0.228 0.000 1.057 194 L CA -2.806 52.142 54.840 0.180 0.000 0.811 194 L CB 0.398 42.533 42.059 0.126 0.000 1.184 194 L HN -0.213 nan 8.230 nan 0.000 0.429 195 P HA 0.097 nan 4.420 nan 0.000 0.262 195 P C 0.183 177.749 177.300 0.443 0.000 1.199 195 P CA 0.135 63.414 63.100 0.299 0.000 0.763 195 P CB 0.439 32.287 31.700 0.246 0.000 0.790 196 M N 0.736 120.492 119.600 0.260 0.000 2.502 196 M HA 0.105 4.585 4.480 -0.001 0.000 0.243 196 M C 0.474 176.893 176.300 0.199 0.000 1.130 196 M CA 0.812 56.274 55.300 0.271 0.000 1.055 196 M CB -0.609 32.095 32.600 0.173 0.000 1.457 196 M HN 0.168 nan 8.290 nan 0.000 0.488 197 T N 0.962 115.554 114.554 0.063 0.000 2.886 197 T HA 0.436 4.786 4.350 -0.001 0.000 0.292 197 T C -0.574 173.872 174.700 -0.424 0.000 1.012 197 T CA -0.698 61.350 62.100 -0.088 0.000 0.982 197 T CB 2.142 70.967 68.868 -0.071 0.000 1.018 197 T HN 0.136 nan 8.240 nan 0.000 0.451 198 I N 7.465 127.766 120.570 -0.449 0.000 3.136 198 I HA 0.107 4.277 4.170 -0.001 0.000 0.298 198 I C -1.926 173.844 176.117 -0.578 0.000 1.232 198 I CA -1.186 59.717 61.300 -0.662 0.000 1.379 198 I CB 0.045 37.893 38.000 -0.253 0.000 1.411 198 I HN 0.321 nan 8.210 nan 0.000 0.532 199 P HA 0.181 nan 4.420 nan 0.000 0.275 199 P C 0.759 177.875 177.300 -0.306 0.000 1.228 199 P CA -0.172 62.643 63.100 -0.475 0.000 0.786 199 P CB 1.068 32.450 31.700 -0.530 0.000 0.927 200 G N 1.868 110.553 108.800 -0.192 0.000 2.469 200 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 200 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 200 G C 0.563 175.397 174.900 -0.111 0.000 1.150 200 G CA 0.706 45.729 45.100 -0.129 0.000 0.763 200 G HN 0.610 nan 8.290 nan 0.000 0.561 201 D N 0.314 120.650 120.400 -0.108 0.000 2.505 201 D HA 0.344 4.984 4.640 -0.001 0.000 0.242 201 D C 1.599 177.861 176.300 -0.063 0.000 1.136 201 D CA -0.426 53.533 54.000 -0.068 0.000 0.954 201 D CB 1.122 41.898 40.800 -0.040 0.000 1.002 201 D HN -0.027 nan 8.370 nan 0.000 0.512 202 V N 3.032 122.911 119.914 -0.059 0.000 2.231 202 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 202 V C 2.353 178.506 176.094 0.097 0.000 1.054 202 V CA 1.970 64.283 62.300 0.021 0.000 1.015 202 V CB -0.403 31.458 31.823 0.063 0.000 0.638 202 V HN 0.488 nan 8.190 nan 0.000 0.444 203 E N -0.321 119.915 120.200 0.060 0.000 2.082 203 E HA -0.298 4.051 4.350 -0.001 0.000 0.215 203 E C 2.296 178.940 176.600 0.074 0.000 1.048 203 E CA 2.215 58.653 56.400 0.063 0.000 0.869 203 E CB -0.496 29.225 29.700 0.034 0.000 0.773 203 E HN 0.487 nan 8.360 nan 0.000 0.466 204 Q N -0.146 119.685 119.800 0.052 0.000 1.956 204 Q HA -0.215 4.125 4.340 -0.001 0.000 0.208 204 Q C 2.203 178.256 176.000 0.088 0.000 0.998 204 Q CA 2.164 58.001 55.803 0.056 0.000 0.855 204 Q CB -0.970 27.788 28.738 0.033 0.000 0.928 204 Q HN 0.361 nan 8.270 nan 0.000 0.418 205 A N 0.815 123.687 122.820 0.086 0.000 1.971 205 A HA -0.263 4.056 4.320 -0.001 0.000 0.222 205 A C 2.253 179.984 177.584 0.244 0.000 1.182 205 A CA 2.365 54.489 52.037 0.146 0.000 0.649 205 A CB -0.702 18.340 19.000 0.069 0.000 0.818 205 A HN 0.524 nan 8.150 nan 0.000 0.458 206 M N -1.415 118.336 119.600 0.251 0.000 2.132 206 M HA -0.151 4.328 4.480 -0.001 0.000 0.263 206 M C 2.322 178.691 176.300 0.115 0.000 1.065 206 M CA 2.020 57.437 55.300 0.196 0.000 1.122 206 M CB -0.338 32.358 32.600 0.159 0.000 1.365 206 M HN 0.556 nan 8.290 nan 0.000 0.411 207 K N -0.019 120.447 120.400 0.110 0.000 2.032 207 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 207 K C 1.699 178.368 176.600 0.114 0.000 1.048 207 K CA 1.937 58.281 56.287 0.095 0.000 0.927 207 K CB -0.074 32.475 32.500 0.082 0.000 0.712 207 K HN 0.218 nan 8.250 nan 0.000 0.441 208 T N 1.844 116.477 114.554 0.132 0.000 2.788 208 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 208 T C 1.697 176.527 174.700 0.217 0.000 1.044 208 T CA 1.198 63.406 62.100 0.179 0.000 1.139 208 T CB -0.094 68.884 68.868 0.182 0.000 0.867 208 T HN 0.190 nan 8.240 nan 0.000 0.454 209 L N 0.735 121.997 121.223 0.064 0.000 2.265 209 L HA -0.097 4.243 4.340 -0.001 0.000 0.215 209 L C 2.612 179.470 176.870 -0.019 0.000 1.117 209 L CA 1.202 55.911 54.840 -0.218 0.000 0.782 209 L CB -0.472 41.424 42.059 -0.271 0.000 0.914 209 L HN 0.370 nan 8.230 nan 0.000 0.441 210 Q N -0.963 118.896 119.800 0.098 0.000 2.435 210 Q HA -0.101 4.238 4.340 -0.001 0.000 0.207 210 Q C 2.061 178.172 176.000 0.184 0.000 0.956 210 Q CA 1.457 57.334 55.803 0.123 0.000 0.917 210 Q CB 0.052 28.845 28.738 0.091 0.000 0.997 210 Q HN 0.590 nan 8.270 nan 0.000 0.497 211 T N -1.882 112.830 114.554 0.264 0.000 2.995 211 T HA -0.035 4.314 4.350 -0.001 0.000 0.269 211 T C 0.436 175.273 174.700 0.228 0.000 1.091 211 T CA 0.057 62.283 62.100 0.210 0.000 1.128 211 T CB -0.156 68.831 68.868 0.198 0.000 0.891 211 T HN -0.085 nan 8.240 nan 0.000 0.492 212 F N 3.899 123.880 119.950 0.051 0.000 2.518 212 F HA 0.345 4.872 4.527 -0.000 0.000 0.359 212 F C -1.858 173.926 175.800 -0.026 0.000 1.118 212 F CA -2.827 55.207 58.000 0.057 0.000 1.287 212 F CB 0.189 39.284 39.000 0.159 0.000 1.132 212 F HN 0.027 nan 8.300 nan 0.000 0.587 213 P HA 0.216 nan 4.420 nan 0.000 0.276 213 P C 0.515 177.857 177.300 0.071 0.000 1.253 213 P CA 0.370 63.454 63.100 -0.027 0.000 0.766 213 P CB 1.132 32.729 31.700 -0.173 0.000 0.845 214 G N 3.287 112.131 108.800 0.073 0.000 2.195 214 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.224 214 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.224 214 G C -0.017 174.943 174.900 0.099 0.000 0.990 214 G CA -0.406 44.744 45.100 0.083 0.000 0.639 214 G HN 0.514 nan 8.290 nan 0.000 0.514 215 I N 2.318 122.953 120.570 0.108 0.000 2.371 215 I HA 0.535 4.705 4.170 -0.001 0.000 0.282 215 I C 1.123 177.294 176.117 0.092 0.000 1.031 215 I CA -0.319 61.031 61.300 0.083 0.000 1.180 215 I CB 1.081 39.095 38.000 0.022 0.000 1.336 215 I HN 0.160 nan 8.210 nan 0.000 0.467 216 G N 4.102 112.973 108.800 0.119 0.000 2.532 216 G HA2 0.236 4.195 3.960 -0.001 0.000 0.291 216 G HA3 0.236 4.195 3.960 -0.001 0.000 0.291 216 G C 0.762 175.738 174.900 0.127 0.000 1.349 216 G CA -0.466 44.707 45.100 0.122 0.000 1.038 216 G HN 0.660 nan 8.290 nan 0.000 0.518 217 R N -1.448 119.129 120.500 0.128 0.000 2.091 217 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 217 R C 2.134 178.518 176.300 0.140 0.000 1.136 217 R CA 1.985 58.154 56.100 0.115 0.000 0.959 217 R CB -0.375 29.991 30.300 0.110 0.000 0.856 217 R HN 0.660 nan 8.270 nan 0.000 0.437 218 W N 1.030 122.353 121.300 0.038 0.000 2.335 218 W HA -0.165 4.495 4.660 -0.001 0.000 0.311 218 W C 1.913 178.483 176.519 0.084 0.000 1.213 218 W CA 2.291 59.667 57.345 0.051 0.000 1.274 218 W CB -0.565 28.910 29.460 0.026 0.000 1.148 218 W HN -0.006 nan 8.180 nan 0.000 0.498 219 T N 0.473 115.094 114.554 0.112 0.000 2.867 219 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 219 T C 1.884 176.510 174.700 -0.123 0.000 1.057 219 T CA 1.612 63.657 62.100 -0.092 0.000 1.136 219 T CB -0.766 68.163 68.868 0.102 0.000 0.874 219 T HN 0.269 nan 8.240 nan 0.000 0.466 220 A N 2.270 125.048 122.820 -0.069 0.000 1.841 220 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 220 A C 2.152 179.673 177.584 -0.104 0.000 1.195 220 A CA 1.620 53.612 52.037 -0.076 0.000 0.611 220 A CB -0.870 18.118 19.000 -0.021 0.000 0.835 220 A HN 0.575 nan 8.150 nan 0.000 0.443 221 N N -1.622 117.016 118.700 -0.104 0.000 2.007 221 N HA -0.264 4.475 4.740 -0.001 0.000 0.197 221 N C 1.834 177.220 175.510 -0.208 0.000 1.050 221 N CA 1.905 54.884 53.050 -0.118 0.000 0.856 221 N CB -0.430 38.003 38.487 -0.090 0.000 1.050 221 N HN 0.561 nan 8.380 nan 0.000 0.423 222 Y N 1.192 121.202 120.300 -0.483 0.000 2.081 222 Y HA -0.320 4.229 4.550 -0.001 0.000 0.280 222 Y C 2.296 177.960 175.900 -0.395 0.000 1.163 222 Y CA 1.706 59.497 58.100 -0.515 0.000 1.135 222 Y CB -0.755 37.143 38.460 -0.937 0.000 0.970 222 Y HN 0.096 nan 8.280 nan 0.000 0.498 223 F N 0.525 120.223 119.950 -0.421 0.000 2.126 223 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 223 F C 2.282 177.636 175.800 -0.744 0.000 1.096 223 F CA 1.714 59.389 58.000 -0.542 0.000 1.255 223 F CB -0.955 37.745 39.000 -0.500 0.000 0.997 223 F HN 0.109 nan 8.300 nan 0.000 0.479 224 A N 0.637 123.016 122.820 -0.736 0.000 1.883 224 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 224 A C 2.291 179.595 177.584 -0.467 0.000 1.186 224 A CA 1.895 53.513 52.037 -0.699 0.000 0.624 224 A CB -1.339 17.545 19.000 -0.193 0.000 0.822 224 A HN 0.593 nan 8.150 nan 0.000 0.444 225 L N -1.315 119.642 121.223 -0.443 0.000 2.027 225 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 225 L C 2.678 179.243 176.870 -0.508 0.000 1.074 225 L CA 1.478 56.071 54.840 -0.412 0.000 0.745 225 L CB -0.210 41.608 42.059 -0.401 0.000 0.898 225 L HN 0.246 nan 8.230 nan 0.000 0.433 226 R N -0.404 119.677 120.500 -0.697 0.000 2.052 226 R HA 0.055 4.395 4.340 -0.001 0.000 0.224 226 R C 2.196 178.149 176.300 -0.577 0.000 1.149 226 R CA 1.193 56.918 56.100 -0.624 0.000 0.962 226 R CB -1.269 28.597 30.300 -0.725 0.000 0.856 226 R HN 0.503 nan 8.270 nan 0.000 0.433 227 G N 0.062 108.340 108.800 -0.871 0.000 2.442 227 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 227 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 227 G C 0.684 175.274 174.900 -0.516 0.000 1.141 227 G CA 0.476 45.021 45.100 -0.926 0.000 0.763 227 G HN 0.328 nan 8.290 nan 0.000 0.554 228 W N -0.586 120.372 121.300 -0.571 0.000 3.008 228 W HA 0.362 5.021 4.660 -0.001 0.000 0.355 228 W C 0.808 177.164 176.519 -0.272 0.000 1.095 228 W CA -0.481 56.657 57.345 -0.345 0.000 1.738 228 W CB -0.263 29.025 29.460 -0.287 0.000 1.091 228 W HN 0.275 nan 8.180 nan 0.000 0.574 229 Q N -0.548 119.178 119.800 -0.123 0.000 2.475 229 Q HA -0.173 4.166 4.340 -0.001 0.000 0.280 229 Q C 0.367 176.304 176.000 -0.105 0.000 1.234 229 Q CA 1.026 56.732 55.803 -0.162 0.000 0.873 229 Q CB -2.211 26.450 28.738 -0.128 0.000 1.256 229 Q HN 0.157 nan 8.270 nan 0.000 0.475 230 A N 0.665 123.449 122.820 -0.061 0.000 2.524 230 A HA 0.222 4.542 4.320 -0.001 0.000 0.250 230 A C 0.914 178.445 177.584 -0.088 0.000 1.078 230 A CA 0.066 52.090 52.037 -0.021 0.000 0.761 230 A CB 0.403 19.431 19.000 0.048 0.000 1.012 230 A HN 0.180 nan 8.150 nan 0.000 0.500 231 K N 1.387 121.770 120.400 -0.029 0.000 2.387 231 K HA 0.078 4.397 4.320 -0.001 0.000 0.198 231 K C -0.315 176.306 176.600 0.036 0.000 1.022 231 K CA 0.483 56.785 56.287 0.024 0.000 1.128 231 K CB 0.286 32.999 32.500 0.356 0.000 0.853 231 K HN 0.756 nan 8.250 nan 0.000 0.523 232 D N 0.755 121.131 120.400 -0.039 0.000 2.992 232 D HA 0.040 4.679 4.640 -0.001 0.000 0.372 232 D C -1.254 175.046 176.300 -0.000 0.000 1.374 232 D CA -0.352 53.618 54.000 -0.051 0.000 0.769 232 D CB 0.385 41.092 40.800 -0.155 0.000 1.215 232 D HN -0.120 nan 8.370 nan 0.000 0.473 233 V N -0.925 119.003 119.914 0.022 0.000 2.525 233 V HA 0.658 4.777 4.120 -0.001 0.000 0.299 233 V C -0.610 175.572 176.094 0.147 0.000 1.034 233 V CA -0.989 61.348 62.300 0.062 0.000 0.863 233 V CB 1.005 32.834 31.823 0.011 0.000 0.999 233 V HN -0.001 nan 8.190 nan 0.000 0.423 234 F N 5.149 125.100 119.950 0.002 0.000 2.408 234 F HA 0.842 5.369 4.527 -0.000 0.000 0.325 234 F C -0.243 175.584 175.800 0.044 0.000 1.082 234 F CA -1.688 56.327 58.000 0.024 0.000 1.032 234 F CB 2.042 41.092 39.000 0.083 0.000 1.259 234 F HN 0.430 nan 8.300 nan 0.000 0.503 235 L N 6.306 127.196 121.223 -0.554 0.000 2.581 235 L HA 0.347 4.687 4.340 -0.001 0.000 0.241 235 L C -1.763 174.863 176.870 -0.406 0.000 1.265 235 L CA -1.411 53.258 54.840 -0.286 0.000 0.954 235 L CB 0.634 42.704 42.059 0.019 0.000 1.269 235 L HN 0.356 nan 8.230 nan 0.000 0.475 236 P HA -0.115 nan 4.420 nan 0.000 0.226 236 P C 0.362 177.628 177.300 -0.058 0.000 1.153 236 P CA 1.126 64.080 63.100 -0.244 0.000 0.777 236 P CB 0.537 32.171 31.700 -0.110 0.000 0.794 237 D N 0.062 120.493 120.400 0.051 0.000 2.194 237 D HA -0.073 4.566 4.640 -0.001 0.000 0.204 237 D C 0.650 177.015 176.300 0.107 0.000 0.964 237 D CA 0.477 54.546 54.000 0.114 0.000 0.846 237 D CB -0.448 40.485 40.800 0.222 0.000 0.962 237 D HN 0.237 nan 8.370 nan 0.000 0.490 238 D N -0.276 120.265 120.400 0.235 0.000 2.563 238 D HA -0.198 4.442 4.640 -0.001 0.000 0.229 238 D C 1.029 177.385 176.300 0.094 0.000 1.159 238 D CA 0.097 54.234 54.000 0.228 0.000 0.869 238 D CB 0.688 41.784 40.800 0.494 0.000 1.203 238 D HN -0.086 nan 8.370 nan 0.000 0.478 239 Y N 3.597 123.825 120.300 -0.118 0.000 2.044 239 Y HA -0.176 4.374 4.550 -0.001 0.000 0.264 239 Y C 1.939 177.817 175.900 -0.037 0.000 1.111 239 Y CA 1.648 59.675 58.100 -0.122 0.000 1.088 239 Y CB -1.044 37.295 38.460 -0.202 0.000 0.981 239 Y HN 0.504 nan 8.280 nan 0.000 0.478 240 L N 0.447 121.516 121.223 -0.257 0.000 2.197 240 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 240 L C 2.082 178.937 176.870 -0.025 0.000 1.095 240 L CA 1.507 56.174 54.840 -0.289 0.000 0.764 240 L CB -0.952 40.946 42.059 -0.268 0.000 0.897 240 L HN 0.457 nan 8.230 nan 0.000 0.436 241 I N -0.739 119.915 120.570 0.140 0.000 2.286 241 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 241 I C 2.329 178.606 176.117 0.266 0.000 1.104 241 I CA 1.176 62.654 61.300 0.296 0.000 1.397 241 I CB -0.984 37.144 38.000 0.214 0.000 1.072 241 I HN 0.346 nan 8.210 nan 0.000 0.417 242 K N 0.387 120.843 120.400 0.093 0.000 2.148 242 K HA -0.205 4.115 4.320 -0.001 0.000 0.204 242 K C 1.950 178.605 176.600 0.092 0.000 1.050 242 K CA 0.932 57.271 56.287 0.087 0.000 0.942 242 K CB -0.157 32.350 32.500 0.011 0.000 0.724 242 K HN 0.366 nan 8.250 nan 0.000 0.446 243 Q N 0.609 120.391 119.800 -0.029 0.000 2.435 243 Q HA -0.041 4.298 4.340 -0.001 0.000 0.207 243 Q C 1.524 177.561 176.000 0.062 0.000 0.956 243 Q CA 0.565 56.330 55.803 -0.062 0.000 0.917 243 Q CB 0.386 28.965 28.738 -0.265 0.000 0.997 243 Q HN 0.077 nan 8.270 nan 0.000 0.497 244 R N -0.824 119.803 120.500 0.212 0.000 2.280 244 R HA 0.071 4.410 4.340 -0.001 0.000 0.195 244 R C -0.116 176.262 176.300 0.130 0.000 0.935 244 R CA 0.373 56.631 56.100 0.263 0.000 1.033 244 R CB 0.531 31.096 30.300 0.442 0.000 0.964 244 R HN 0.169 nan 8.270 nan 0.000 0.489 245 F N 0.739 120.788 119.950 0.166 0.000 2.818 245 F HA 0.351 4.877 4.527 -0.001 0.000 0.369 245 F C -2.155 173.685 175.800 0.067 0.000 1.327 245 F CA -2.879 55.196 58.000 0.125 0.000 1.211 245 F CB 0.462 39.554 39.000 0.153 0.000 1.036 245 F HN -0.274 nan 8.300 nan 0.000 0.510 246 P HA -0.088 nan 4.420 nan 0.000 0.251 246 P C 0.682 178.037 177.300 0.092 0.000 1.105 246 P CA 1.517 64.666 63.100 0.083 0.000 0.775 246 P CB -0.074 31.644 31.700 0.029 0.000 0.689 247 G N 2.738 111.587 108.800 0.082 0.000 2.462 247 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.283 247 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.283 247 G C -0.367 174.593 174.900 0.099 0.000 1.043 247 G CA -0.291 44.854 45.100 0.074 0.000 1.300 247 G HN 0.516 nan 8.290 nan 0.000 0.518 248 M N 0.277 119.941 119.600 0.106 0.000 2.471 248 M HA 0.405 4.885 4.480 -0.001 0.000 0.284 248 M C 0.312 176.654 176.300 0.071 0.000 1.203 248 M CA -0.579 54.787 55.300 0.110 0.000 0.915 248 M CB 2.450 35.157 32.600 0.178 0.000 1.734 248 M HN 0.576 nan 8.290 nan 0.000 0.485 249 T N -1.238 113.351 114.554 0.059 0.000 2.856 249 T HA 0.380 4.730 4.350 -0.001 0.000 0.292 249 T C -2.301 172.415 174.700 0.025 0.000 0.980 249 T CA -1.673 60.451 62.100 0.040 0.000 1.091 249 T CB 0.877 69.769 68.868 0.040 0.000 0.936 249 T HN 0.348 nan 8.240 nan 0.000 0.503 250 P HA -0.185 nan 4.420 nan 0.000 0.219 250 P C 1.261 178.573 177.300 0.020 0.000 1.147 250 P CA 1.424 64.529 63.100 0.007 0.000 0.821 250 P CB -0.071 31.642 31.700 0.022 0.000 0.771 251 A N -1.485 121.353 122.820 0.031 0.000 2.044 251 A HA -0.070 4.250 4.320 -0.001 0.000 0.213 251 A C 2.148 179.759 177.584 0.045 0.000 1.169 251 A CA 0.749 52.809 52.037 0.039 0.000 0.724 251 A CB -0.589 18.432 19.000 0.035 0.000 0.840 251 A HN 0.153 nan 8.150 nan 0.000 0.463 252 Q N -0.357 119.472 119.800 0.048 0.000 2.096 252 Q HA 0.057 4.396 4.340 -0.001 0.000 0.197 252 Q C 1.882 177.937 176.000 0.093 0.000 0.964 252 Q CA 1.058 56.904 55.803 0.073 0.000 0.838 252 Q CB -0.169 28.622 28.738 0.088 0.000 0.906 252 Q HN 0.683 nan 8.270 nan 0.000 0.444 253 I N 0.412 120.992 120.570 0.016 0.000 2.113 253 I HA -0.279 3.890 4.170 -0.001 0.000 0.238 253 I C 2.435 178.575 176.117 0.039 0.000 1.070 253 I CA 1.031 62.243 61.300 -0.146 0.000 1.332 253 I CB -0.162 37.654 38.000 -0.308 0.000 1.044 253 I HN 0.077 nan 8.210 nan 0.000 0.402 254 R N 0.950 121.504 120.500 0.089 0.000 2.152 254 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 254 R C 2.278 178.648 176.300 0.117 0.000 1.117 254 R CA 1.290 57.495 56.100 0.175 0.000 0.981 254 R CB -0.492 29.879 30.300 0.119 0.000 0.870 254 R HN 0.251 nan 8.270 nan 0.000 0.451 255 R N -1.281 119.267 120.500 0.080 0.000 2.093 255 R HA -0.132 4.207 4.340 -0.001 0.000 0.224 255 R C 1.608 177.920 176.300 0.019 0.000 1.101 255 R CA 1.065 57.188 56.100 0.038 0.000 0.979 255 R CB -0.419 29.898 30.300 0.029 0.000 0.877 255 R HN 0.248 nan 8.270 nan 0.000 0.441 256 Y N 1.385 121.636 120.300 -0.082 0.000 2.006 256 Y HA -0.211 4.339 4.550 -0.001 0.000 0.266 256 Y C 2.007 177.676 175.900 -0.385 0.000 1.133 256 Y CA 1.817 59.833 58.100 -0.140 0.000 1.098 256 Y CB -0.936 37.525 38.460 0.002 0.000 0.969 256 Y HN 0.158 nan 8.280 nan 0.000 0.482 257 A N 0.287 123.081 122.820 -0.043 0.000 2.325 257 A HA -0.220 4.099 4.320 -0.001 0.000 0.212 257 A C 1.825 179.227 177.584 -0.305 0.000 1.222 257 A CA 1.598 53.327 52.037 -0.512 0.000 0.718 257 A CB -1.028 17.608 19.000 -0.605 0.000 0.764 257 A HN 0.756 nan 8.150 nan 0.000 0.503 258 E N -0.483 119.587 120.200 -0.216 0.000 2.418 258 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 258 E C 2.098 178.602 176.600 -0.161 0.000 1.026 258 E CA 0.836 57.156 56.400 -0.134 0.000 0.862 258 E CB -0.047 29.596 29.700 -0.095 0.000 0.799 258 E HN 0.880 nan 8.360 nan 0.000 0.518 259 R N 0.157 120.471 120.500 -0.311 0.000 2.193 259 R HA -0.040 4.300 4.340 -0.001 0.000 0.213 259 R C 0.619 176.885 176.300 -0.057 0.000 1.055 259 R CA 0.473 56.427 56.100 -0.244 0.000 0.995 259 R CB -0.055 30.023 30.300 -0.370 0.000 0.893 259 R HN 0.130 nan 8.270 nan 0.000 0.459 260 W N 3.036 124.336 121.300 -0.001 0.000 3.221 260 W HA 0.368 5.028 4.660 -0.001 0.000 0.436 260 W C -0.132 176.373 176.519 -0.022 0.000 0.913 260 W CA -1.209 56.138 57.345 0.002 0.000 2.004 260 W CB -0.504 28.926 29.460 -0.049 0.000 1.007 260 W HN 0.038 nan 8.180 nan 0.000 0.838 261 K N 2.791 123.256 120.400 0.109 0.000 2.130 261 K HA 0.260 4.580 4.320 -0.001 0.000 0.268 261 K C -1.821 174.690 176.600 -0.148 0.000 0.983 261 K CA -1.280 54.979 56.287 -0.046 0.000 0.893 261 K CB 1.843 34.301 32.500 -0.069 0.000 1.066 261 K HN -0.227 nan 8.250 nan 0.000 0.450 262 P HA 0.201 nan 4.420 nan 0.000 0.215 262 P C -1.459 175.294 177.300 -0.910 0.000 1.872 262 P CA -0.377 62.335 63.100 -0.647 0.000 0.996 262 P CB -0.341 30.948 31.700 -0.684 0.000 1.772 263 W N 0.063 121.415 121.300 0.086 0.000 1.433 263 W HA 0.419 5.078 4.660 -0.001 0.000 0.307 263 W C 1.346 177.915 176.519 0.084 0.000 0.846 263 W CA -0.563 56.860 57.345 0.130 0.000 2.535 263 W CB 0.362 29.898 29.460 0.125 0.000 1.570 263 W HN -0.082 nan 8.180 nan 0.000 0.544 264 R N -0.103 120.486 120.500 0.150 0.000 2.237 264 R HA -0.077 4.263 4.340 -0.001 0.000 0.219 264 R C 1.756 178.083 176.300 0.046 0.000 1.080 264 R CA 1.344 57.499 56.100 0.092 0.000 0.995 264 R CB -0.003 30.352 30.300 0.092 0.000 0.875 264 R HN 0.089 nan 8.270 nan 0.000 0.462 265 S N -0.231 115.463 115.700 -0.009 0.000 2.406 265 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 265 S C 1.248 175.649 174.600 -0.332 0.000 1.020 265 S CA 0.903 58.989 58.200 -0.191 0.000 0.965 265 S CB -0.118 62.891 63.200 -0.317 0.000 0.798 265 S HN 0.327 nan 8.310 nan 0.000 0.488 266 Y N 1.589 121.772 120.300 -0.195 0.000 2.286 266 Y HA 0.165 4.714 4.550 -0.001 0.000 0.293 266 Y C 2.601 178.193 175.900 -0.514 0.000 1.124 266 Y CA 0.385 58.254 58.100 -0.385 0.000 1.178 266 Y CB -0.729 37.565 38.460 -0.277 0.000 1.010 266 Y HN 0.252 nan 8.280 nan 0.000 0.536 267 A N -0.083 122.585 122.820 -0.253 0.000 1.930 267 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 267 A C 2.235 179.456 177.584 -0.605 0.000 1.175 267 A CA 1.382 53.037 52.037 -0.637 0.000 0.627 267 A CB -1.018 17.408 19.000 -0.958 0.000 0.815 267 A HN 0.524 nan 8.150 nan 0.000 0.443 268 L N -0.379 120.663 121.223 -0.302 0.000 1.994 268 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 268 L C 2.378 178.986 176.870 -0.437 0.000 1.071 268 L CA 1.565 56.347 54.840 -0.096 0.000 0.745 268 L CB -0.291 41.775 42.059 0.011 0.000 0.892 268 L HN 0.402 nan 8.230 nan 0.000 0.431 269 L N -0.808 120.103 121.223 -0.520 0.000 2.129 269 L HA -0.301 4.039 4.340 -0.001 0.000 0.212 269 L C 2.378 179.111 176.870 -0.228 0.000 1.087 269 L CA 1.604 56.183 54.840 -0.436 0.000 0.757 269 L CB -0.833 40.917 42.059 -0.515 0.000 0.896 269 L HN 0.448 nan 8.230 nan 0.000 0.434 270 H N -0.914 117.988 119.070 -0.280 0.000 2.462 270 H HA -0.053 4.503 4.556 -0.001 0.000 0.292 270 H C 2.333 177.520 175.328 -0.234 0.000 1.049 270 H CA 0.775 56.657 56.048 -0.277 0.000 1.334 270 H CB 0.276 29.789 29.762 -0.415 0.000 1.404 270 H HN 0.263 nan 8.280 nan 0.000 0.544 271 I N -0.406 120.039 120.570 -0.209 0.000 2.163 271 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 271 I C 1.818 178.066 176.117 0.218 0.000 1.081 271 I CA 0.691 61.872 61.300 -0.199 0.000 1.353 271 I CB -0.243 37.633 38.000 -0.208 0.000 1.054 271 I HN 0.355 nan 8.210 nan 0.000 0.407 272 W N 1.146 122.520 121.300 0.123 0.000 2.292 272 W HA -0.247 4.413 4.660 -0.001 0.000 0.330 272 W C 1.677 178.238 176.519 0.070 0.000 1.264 272 W CA 0.822 58.257 57.345 0.150 0.000 1.235 272 W CB -1.634 28.023 29.460 0.329 0.000 1.164 272 W HN 0.101 nan 8.180 nan 0.000 0.461 273 Y N 0.535 121.119 120.300 0.473 0.000 3.028 273 Y HA 0.213 4.762 4.550 -0.001 0.000 0.381 273 Y C 0.189 176.230 175.900 0.234 0.000 1.139 273 Y CA 0.550 58.883 58.100 0.388 0.000 2.013 273 Y CB -0.790 38.016 38.460 0.576 0.000 2.146 273 Y HN -0.300 nan 8.280 nan 0.000 0.412 274 T N -0.369 114.326 114.554 0.236 0.000 3.318 274 T HA 0.044 4.394 4.350 -0.001 0.000 0.304 274 T C 0.912 175.715 174.700 0.172 0.000 1.051 274 T CA -0.552 61.663 62.100 0.191 0.000 1.546 274 T CB 0.451 69.429 68.868 0.182 0.000 0.875 274 T HN 0.272 nan 8.240 nan 0.000 0.578 275 E N 2.502 122.779 120.200 0.127 0.000 2.370 275 E HA -0.222 4.127 4.350 -0.001 0.000 0.232 275 E C 1.226 177.879 176.600 0.088 0.000 1.117 275 E CA 2.436 58.887 56.400 0.086 0.000 0.963 275 E CB -0.162 29.583 29.700 0.074 0.000 0.810 275 E HN 0.783 nan 8.360 nan 0.000 0.464 276 G N -1.376 107.492 108.800 0.115 0.000 4.632 276 G HA2 0.211 4.170 3.960 -0.001 0.000 0.244 276 G HA3 0.211 4.170 3.960 -0.001 0.000 0.244 276 G C -1.562 173.411 174.900 0.121 0.000 1.070 276 G CA -0.414 44.742 45.100 0.094 0.000 0.791 276 G HN 0.156 nan 8.290 nan 0.000 0.544 277 W N 3.177 124.472 121.300 -0.009 0.000 2.358 277 W HA 0.547 5.206 4.660 -0.001 0.000 0.307 277 W C 0.447 176.911 176.519 -0.092 0.000 1.203 277 W CA -0.657 56.668 57.345 -0.033 0.000 1.279 277 W CB 0.865 30.314 29.460 -0.018 0.000 1.264 277 W HN 0.400 nan 8.180 nan 0.000 0.474 278 Q N 8.038 127.410 119.800 -0.713 0.000 2.333 278 Q HA 0.480 4.820 4.340 -0.001 0.000 0.267 278 Q C -2.390 172.814 176.000 -1.326 0.000 1.012 278 Q CA -2.426 52.909 55.803 -0.779 0.000 0.824 278 Q CB 1.728 30.239 28.738 -0.379 0.000 1.290 278 Q HN 0.282 nan 8.270 nan 0.000 0.449 279 P HA -0.191 nan 4.420 nan 0.000 0.264 279 P C -0.616 176.436 177.300 -0.413 0.000 1.156 279 P CA 0.492 63.032 63.100 -0.934 0.000 0.756 279 P CB 0.371 31.886 31.700 -0.309 0.000 0.764 280 D N 3.093 123.413 120.400 -0.135 0.000 2.662 280 D HA -0.103 4.537 4.640 -0.001 0.000 0.237 280 D C 0.680 176.957 176.300 -0.039 0.000 1.154 280 D CA 0.850 54.829 54.000 -0.036 0.000 0.861 280 D CB 0.148 41.011 40.800 0.106 0.000 1.146 280 D HN 0.434 nan 8.370 nan 0.000 0.518 281 E N 1.113 121.270 120.200 -0.071 0.000 2.214 281 E HA 0.141 4.490 4.350 -0.001 0.000 0.291 281 E C 0.299 176.885 176.600 -0.024 0.000 1.137 281 E CA -0.167 56.203 56.400 -0.049 0.000 1.175 281 E CB 0.097 29.764 29.700 -0.055 0.000 1.071 281 E HN 0.402 nan 8.360 nan 0.000 0.467 282 A N 0.000 122.812 122.820 -0.013 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 282 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 282 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486