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 3gqp_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.346 125.578 121.223 0.015 0.000 2.361 2 L HA 0.502 4.840 4.340 -0.003 0.000 0.278 2 L C 1.099 177.968 176.870 -0.002 0.000 1.113 2 L CA 0.313 55.162 54.840 0.015 0.000 0.849 2 L CB 1.368 43.447 42.059 0.033 0.000 1.155 2 L HN 0.853 nan 8.230 nan 0.000 0.452 3 S N 2.567 118.262 115.700 -0.009 0.000 2.661 3 S HA 0.436 4.905 4.470 -0.003 0.000 0.265 3 S C 1.189 175.775 174.600 -0.024 0.000 1.225 3 S CA -0.130 58.060 58.200 -0.015 0.000 0.986 3 S CB 1.501 64.691 63.200 -0.016 0.000 1.008 3 S HN 0.634 nan 8.310 nan 0.000 0.565 4 A N 0.872 123.677 122.820 -0.024 0.000 1.898 4 A HA 0.223 4.542 4.320 -0.003 0.000 0.216 4 A C 2.389 179.950 177.584 -0.038 0.000 1.181 4 A CA 1.648 53.667 52.037 -0.030 0.000 0.620 4 A CB -1.708 17.277 19.000 -0.025 0.000 0.819 4 A HN 1.336 nan 8.150 nan 0.000 0.442 5 A N -0.044 122.756 122.820 -0.034 0.000 1.969 5 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 5 A C 1.722 179.277 177.584 -0.048 0.000 1.169 5 A CA 1.761 53.775 52.037 -0.038 0.000 0.635 5 A CB -0.489 18.492 19.000 -0.032 0.000 0.810 5 A HN 0.464 nan 8.150 nan 0.000 0.445 6 D N -0.012 120.360 120.400 -0.046 0.000 2.117 6 D HA -0.113 4.525 4.640 -0.003 0.000 0.198 6 D C 1.907 178.149 176.300 -0.096 0.000 0.982 6 D CA 1.338 55.303 54.000 -0.057 0.000 0.828 6 D CB -0.226 40.554 40.800 -0.033 0.000 0.967 6 D HN 0.502 nan 8.370 nan 0.000 0.464 7 K N 0.619 120.966 120.400 -0.090 0.000 2.025 7 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 7 K C 2.324 178.846 176.600 -0.130 0.000 1.049 7 K CA 1.410 57.624 56.287 -0.123 0.000 0.933 7 K CB -0.039 32.408 32.500 -0.087 0.000 0.714 7 K HN 0.090 nan 8.250 nan 0.000 0.438 8 S N 1.046 116.692 115.700 -0.091 0.000 2.406 8 S HA -0.106 4.362 4.470 -0.003 0.000 0.228 8 S C 1.636 176.188 174.600 -0.080 0.000 1.020 8 S CA 1.225 59.378 58.200 -0.078 0.000 0.965 8 S CB -0.542 62.625 63.200 -0.055 0.000 0.798 8 S HN 0.307 nan 8.310 nan 0.000 0.488 9 N N 1.432 120.083 118.700 -0.082 0.000 2.043 9 N HA -0.088 4.650 4.740 -0.003 0.000 0.193 9 N C 1.640 177.085 175.510 -0.108 0.000 1.037 9 N CA 1.486 54.490 53.050 -0.078 0.000 0.851 9 N CB -0.446 38.001 38.487 -0.067 0.000 1.027 9 N HN 0.182 nan 8.380 nan 0.000 0.422 10 V N 1.679 121.482 119.914 -0.185 0.000 2.261 10 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 10 V C 2.021 177.990 176.094 -0.209 0.000 1.047 10 V CA 1.663 63.776 62.300 -0.312 0.000 1.015 10 V CB -0.414 31.019 31.823 -0.649 0.000 0.642 10 V HN 0.307 nan 8.190 nan 0.000 0.446 11 K N 0.137 120.431 120.400 -0.177 0.000 2.148 11 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 11 K C 2.301 178.890 176.600 -0.019 0.000 1.050 11 K CA 1.279 57.520 56.287 -0.077 0.000 0.942 11 K CB -0.403 32.041 32.500 -0.093 0.000 0.724 11 K HN 0.477 nan 8.250 nan 0.000 0.446 12 A N 1.528 124.321 122.820 -0.046 0.000 1.851 12 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 12 A C 2.501 180.056 177.584 -0.049 0.000 1.195 12 A CA 1.728 53.740 52.037 -0.041 0.000 0.622 12 A CB -1.211 17.763 19.000 -0.043 0.000 0.831 12 A HN 0.416 nan 8.150 nan 0.000 0.444 13 C N -2.476 116.799 119.300 -0.042 0.000 2.398 13 C HA -0.170 4.289 4.460 -0.003 0.000 0.276 13 C C 2.453 177.388 174.990 -0.092 0.000 1.222 13 C CA 0.779 59.755 59.018 -0.070 0.000 1.746 13 C CB -1.553 26.189 27.740 0.004 0.000 2.039 13 C HN 0.771 nan 8.230 nan 0.000 0.470 14 W N 0.855 122.033 121.300 -0.204 0.000 2.374 14 W HA -0.060 4.598 4.660 -0.002 0.000 0.288 14 W C 2.289 178.721 176.519 -0.144 0.000 1.218 14 W CA 1.412 58.651 57.345 -0.177 0.000 1.245 14 W CB -0.547 28.814 29.460 -0.165 0.000 1.126 14 W HN 0.471 nan 8.180 nan 0.000 0.545 15 G N 0.405 109.194 108.800 -0.019 0.000 2.408 15 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 15 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 15 G C 1.521 176.334 174.900 -0.145 0.000 1.150 15 G CA 0.679 45.737 45.100 -0.070 0.000 0.776 15 G HN -0.012 nan 8.290 nan 0.000 0.542 16 K N 0.452 120.730 120.400 -0.202 0.000 2.103 16 K HA 0.167 4.485 4.320 -0.003 0.000 0.204 16 K C 2.356 178.737 176.600 -0.364 0.000 1.052 16 K CA 0.338 56.466 56.287 -0.266 0.000 0.945 16 K CB -0.559 31.753 32.500 -0.314 0.000 0.722 16 K HN 0.393 nan 8.250 nan 0.000 0.443 17 I N 0.331 120.601 120.570 -0.499 0.000 2.179 17 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 17 I C 1.672 177.641 176.117 -0.247 0.000 1.088 17 I CA 1.184 62.216 61.300 -0.446 0.000 1.357 17 I CB -0.669 36.872 38.000 -0.765 0.000 1.051 17 I HN 0.335 nan 8.210 nan 0.000 0.409 18 G N 1.055 109.671 108.800 -0.307 0.000 2.651 18 G HA2 -0.456 3.502 3.960 -0.003 0.000 0.315 18 G HA3 -0.456 3.502 3.960 -0.003 0.000 0.315 18 G C 1.021 175.807 174.900 -0.190 0.000 1.258 18 G CA 1.045 46.034 45.100 -0.184 0.000 1.002 18 G HN 0.500 nan 8.290 nan 0.000 0.551 19 S N -0.263 115.339 115.700 -0.163 0.000 2.537 19 S HA -0.047 4.422 4.470 -0.003 0.000 0.240 19 S C 1.401 175.804 174.600 -0.328 0.000 0.981 19 S CA 1.758 59.810 58.200 -0.246 0.000 0.948 19 S CB -0.327 62.692 63.200 -0.302 0.000 0.759 19 S HN 0.729 nan 8.310 nan 0.000 0.531 20 H N 0.534 119.526 119.070 -0.131 0.000 2.538 20 H HA 0.476 5.030 4.556 -0.003 0.000 0.286 20 H C 2.037 177.292 175.328 -0.122 0.000 1.035 20 H CA 0.381 56.363 56.048 -0.110 0.000 1.169 20 H CB -0.081 29.615 29.762 -0.110 0.000 1.417 20 H HN 0.564 nan 8.280 nan 0.000 0.567 21 A N 0.992 123.744 122.820 -0.114 0.000 1.883 21 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 21 A C 2.740 180.375 177.584 0.086 0.000 1.186 21 A CA 1.619 53.574 52.037 -0.136 0.000 0.624 21 A CB -1.076 17.808 19.000 -0.194 0.000 0.822 21 A HN 0.466 nan 8.150 nan 0.000 0.444 22 G N -0.619 108.221 108.800 0.067 0.000 2.476 22 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 22 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 22 G C 1.453 176.401 174.900 0.080 0.000 1.164 22 G CA 1.139 46.288 45.100 0.081 0.000 0.768 22 G HN 0.664 nan 8.290 nan 0.000 0.560 23 E N -0.860 119.385 120.200 0.075 0.000 2.106 23 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 23 E C 2.060 178.699 176.600 0.065 0.000 0.984 23 E CA 0.859 57.298 56.400 0.064 0.000 0.806 23 E CB -0.245 29.497 29.700 0.071 0.000 0.750 23 E HN 0.615 nan 8.360 nan 0.000 0.458 24 Y N 0.781 121.055 120.300 -0.044 0.000 2.181 24 Y HA -0.131 4.417 4.550 -0.004 0.000 0.288 24 Y C 2.181 178.094 175.900 0.021 0.000 1.146 24 Y CA 1.793 59.872 58.100 -0.035 0.000 1.164 24 Y CB -0.521 37.904 38.460 -0.058 0.000 0.982 24 Y HN -0.026 nan 8.280 nan 0.000 0.515 25 G N -0.103 108.714 108.800 0.028 0.000 2.402 25 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 25 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 25 G C 1.805 176.656 174.900 -0.081 0.000 1.162 25 G CA 0.829 45.903 45.100 -0.045 0.000 0.777 25 G HN 0.599 nan 8.290 nan 0.000 0.539 26 A N 0.708 123.518 122.820 -0.017 0.000 1.933 26 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 26 A C 2.146 179.711 177.584 -0.032 0.000 1.175 26 A CA 2.043 54.083 52.037 0.005 0.000 0.628 26 A CB -0.415 18.609 19.000 0.039 0.000 0.814 26 A HN 0.497 nan 8.150 nan 0.000 0.444 27 E N -0.163 120.002 120.200 -0.058 0.000 2.072 27 E HA -0.058 4.291 4.350 -0.003 0.000 0.190 27 E C 2.134 178.649 176.600 -0.142 0.000 0.982 27 E CA 0.924 57.288 56.400 -0.059 0.000 0.803 27 E CB -0.283 29.420 29.700 0.004 0.000 0.755 27 E HN 0.498 nan 8.360 nan 0.000 0.453 28 A N 1.145 123.810 122.820 -0.258 0.000 1.908 28 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 28 A C 2.196 179.622 177.584 -0.264 0.000 1.181 28 A CA 1.317 53.170 52.037 -0.306 0.000 0.627 28 A CB -0.711 18.023 19.000 -0.443 0.000 0.818 28 A HN 0.337 nan 8.150 nan 0.000 0.445 29 L N -1.082 119.980 121.223 -0.268 0.000 2.027 29 L HA -0.178 4.161 4.340 -0.003 0.000 0.206 29 L C 2.743 179.327 176.870 -0.476 0.000 1.074 29 L CA 1.727 56.309 54.840 -0.431 0.000 0.745 29 L CB -0.438 41.448 42.059 -0.288 0.000 0.898 29 L HN 0.516 nan 8.230 nan 0.000 0.433 30 E N 0.306 120.415 120.200 -0.151 0.000 2.077 30 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 30 E C 2.349 178.923 176.600 -0.043 0.000 0.989 30 E CA 1.113 57.515 56.400 0.003 0.000 0.800 30 E CB 0.120 29.840 29.700 0.033 0.000 0.746 30 E HN 0.392 nan 8.360 nan 0.000 0.452 31 R N -0.292 120.154 120.500 -0.090 0.000 2.091 31 R HA -0.109 4.230 4.340 -0.003 0.000 0.238 31 R C 2.490 178.779 176.300 -0.019 0.000 1.136 31 R CA 1.921 57.979 56.100 -0.070 0.000 0.959 31 R CB -0.418 29.832 30.300 -0.084 0.000 0.856 31 R HN 0.164 nan 8.270 nan 0.000 0.437 32 T N 0.849 115.360 114.554 -0.072 0.000 2.674 32 T HA -0.122 4.226 4.350 -0.003 0.000 0.265 32 T C 1.432 176.167 174.700 0.059 0.000 1.039 32 T CA 1.376 63.486 62.100 0.017 0.000 1.150 32 T CB -0.292 68.453 68.868 -0.205 0.000 0.864 32 T HN 0.074 nan 8.240 nan 0.000 0.427 33 F N 0.550 120.538 119.950 0.063 0.000 2.333 33 F HA 0.018 4.543 4.527 -0.003 0.000 0.300 33 F C 2.658 178.453 175.800 -0.008 0.000 1.083 33 F CA -0.578 57.445 58.000 0.038 0.000 1.395 33 F CB -1.184 37.815 39.000 -0.003 0.000 1.056 33 F HN 0.296 nan 8.300 nan 0.000 0.529 34 C N -1.103 118.260 119.300 0.105 0.000 2.564 34 C HA 0.011 4.470 4.460 -0.003 0.000 0.281 34 C C 2.901 177.808 174.990 -0.139 0.000 1.314 34 C CA 1.156 60.164 59.018 -0.017 0.000 1.706 34 C CB -1.025 26.681 27.740 -0.056 0.000 2.109 34 C HN 0.317 nan 8.230 nan 0.000 0.502 35 S N -0.154 115.387 115.700 -0.264 0.000 2.461 35 S HA 0.200 4.668 4.470 -0.003 0.000 0.228 35 S C 0.029 174.010 174.600 -1.031 0.000 1.005 35 S CA 0.646 58.442 58.200 -0.672 0.000 0.942 35 S CB -0.208 62.446 63.200 -0.909 0.000 0.776 35 S HN 0.630 nan 8.310 nan 0.000 0.514 36 F N 0.277 120.148 119.950 -0.131 0.000 2.710 36 F HA 0.387 4.913 4.527 -0.002 0.000 0.345 36 F C -2.469 173.323 175.800 -0.014 0.000 1.362 36 F CA -2.213 55.650 58.000 -0.227 0.000 1.175 36 F CB 1.031 39.748 39.000 -0.473 0.000 1.561 36 F HN -0.097 nan 8.300 nan 0.000 0.593 37 P HA -0.157 nan 4.420 nan 0.000 0.221 37 P C 1.850 179.256 177.300 0.178 0.000 1.145 37 P CA 1.589 64.766 63.100 0.129 0.000 0.795 37 P CB -0.021 31.706 31.700 0.044 0.000 0.775 38 T N -3.773 110.896 114.554 0.193 0.000 2.929 38 T HA -0.161 4.187 4.350 -0.003 0.000 0.271 38 T C 1.696 176.589 174.700 0.321 0.000 1.085 38 T CA 1.877 64.108 62.100 0.219 0.000 1.125 38 T CB -1.733 67.273 68.868 0.231 0.000 0.874 38 T HN 0.220 nan 8.240 nan 0.000 0.494 39 T N 0.512 115.326 114.554 0.434 0.000 2.915 39 T HA -0.012 4.336 4.350 -0.003 0.000 0.269 39 T C 1.819 176.923 174.700 0.673 0.000 1.071 39 T CA 0.789 63.237 62.100 0.581 0.000 1.132 39 T CB -0.478 68.701 68.868 0.519 0.000 0.878 39 T HN 0.487 nan 8.240 nan 0.000 0.479 40 K N 1.435 122.115 120.400 0.467 0.000 2.281 40 K HA -0.092 4.226 4.320 -0.003 0.000 0.203 40 K C 2.643 179.324 176.600 0.135 0.000 1.046 40 K CA 1.626 58.037 56.287 0.208 0.000 0.938 40 K CB -0.675 31.827 32.500 0.003 0.000 0.737 40 K HN 0.713 nan 8.250 nan 0.000 0.458 41 T N -1.554 113.040 114.554 0.067 0.000 2.929 41 T HA -0.175 4.173 4.350 -0.003 0.000 0.271 41 T C 1.573 176.099 174.700 -0.291 0.000 1.085 41 T CA 0.960 62.973 62.100 -0.145 0.000 1.125 41 T CB -0.344 68.365 68.868 -0.265 0.000 0.874 41 T HN 0.218 nan 8.240 nan 0.000 0.494 42 Y N 0.079 120.345 120.300 -0.056 0.000 2.523 42 Y HA 0.399 4.947 4.550 -0.004 0.000 0.279 42 Y C 0.519 176.065 175.900 -0.590 0.000 1.139 42 Y CA -0.589 57.300 58.100 -0.351 0.000 1.296 42 Y CB 0.100 38.260 38.460 -0.500 0.000 1.045 42 Y HN 0.254 nan 8.280 nan 0.000 0.538 43 F N 0.448 120.391 119.950 -0.011 0.000 2.679 43 F HA 0.347 4.872 4.527 -0.003 0.000 0.354 43 F C -1.924 173.799 175.800 -0.128 0.000 1.423 43 F CA -2.068 55.779 58.000 -0.255 0.000 1.141 43 F CB 0.695 39.279 39.000 -0.694 0.000 1.168 43 F HN -0.124 nan 8.300 nan 0.000 0.530 44 P HA -0.126 nan 4.420 nan 0.000 0.241 44 P C 1.070 178.491 177.300 0.202 0.000 1.191 44 P CA 1.223 64.401 63.100 0.131 0.000 0.771 44 P CB -0.134 31.610 31.700 0.074 0.000 0.929 45 H N -2.724 116.415 119.070 0.114 0.000 2.551 45 H HA 0.166 4.720 4.556 -0.003 0.000 0.266 45 H C 0.138 175.650 175.328 0.306 0.000 0.977 45 H CA -0.527 55.623 56.048 0.170 0.000 1.163 45 H CB -0.898 28.960 29.762 0.160 0.000 1.381 45 H HN 0.002 nan 8.280 nan 0.000 0.581 46 F N 2.553 122.342 119.950 -0.268 0.000 2.385 46 F HA 0.196 4.722 4.527 -0.002 0.000 0.336 46 F C 0.749 176.460 175.800 -0.149 0.000 1.100 46 F CA -1.516 56.334 58.000 -0.250 0.000 1.116 46 F CB 1.013 39.820 39.000 -0.321 0.000 1.166 46 F HN 0.004 nan 8.300 nan 0.000 0.511 47 D N 3.805 124.153 120.400 -0.088 0.000 2.371 47 D HA 0.125 4.763 4.640 -0.003 0.000 0.256 47 D C 0.221 176.468 176.300 -0.087 0.000 1.193 47 D CA 0.351 54.301 54.000 -0.084 0.000 0.881 47 D CB 0.681 41.416 40.800 -0.110 0.000 1.143 47 D HN 0.548 nan 8.370 nan 0.000 0.473 48 L N 2.794 123.974 121.223 -0.072 0.000 3.016 48 L HA 0.074 4.412 4.340 -0.003 0.000 0.267 48 L C 1.120 177.967 176.870 -0.038 0.000 1.182 48 L CA -0.326 54.449 54.840 -0.110 0.000 0.997 48 L CB 0.262 42.166 42.059 -0.259 0.000 1.354 48 L HN 0.289 nan 8.230 nan 0.000 0.569 49 S N -1.404 114.288 115.700 -0.013 0.000 2.596 49 S HA 0.035 4.503 4.470 -0.003 0.000 0.260 49 S C 0.242 174.899 174.600 0.094 0.000 1.336 49 S CA -0.324 57.893 58.200 0.029 0.000 0.993 49 S CB 0.529 63.738 63.200 0.016 0.000 0.923 49 S HN 0.252 nan 8.310 nan 0.000 0.567 50 H N 0.637 119.702 119.070 -0.008 0.000 2.964 50 H HA 0.324 4.879 4.556 -0.003 0.000 0.328 50 H C 1.592 176.917 175.328 -0.005 0.000 1.030 50 H CA 0.949 56.997 56.048 0.000 0.000 1.445 50 H CB -0.177 29.584 29.762 -0.002 0.000 1.449 50 H HN 1.260 nan 8.280 nan 0.000 0.581 51 G N 3.410 112.355 108.800 0.242 0.000 2.143 51 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.248 51 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.248 51 G C 0.493 175.396 174.900 0.005 0.000 0.991 51 G CA 0.543 45.642 45.100 -0.001 0.000 0.689 51 G HN 0.876 nan 8.290 nan 0.000 0.522 52 S N 0.026 115.746 115.700 0.033 0.000 2.575 52 S HA 0.463 4.931 4.470 -0.003 0.000 0.295 52 S C 1.860 176.435 174.600 -0.042 0.000 1.267 52 S CA 0.798 58.984 58.200 -0.023 0.000 1.074 52 S CB 0.729 63.909 63.200 -0.034 0.000 0.829 52 S HN 1.632 nan 8.310 nan 0.000 0.497 53 A N 4.420 127.198 122.820 -0.071 0.000 1.968 53 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 53 A C 2.113 179.624 177.584 -0.122 0.000 1.169 53 A CA 1.347 53.342 52.037 -0.071 0.000 0.638 53 A CB -0.591 18.371 19.000 -0.062 0.000 0.812 53 A HN 0.932 nan 8.150 nan 0.000 0.446 54 Q N -0.372 119.285 119.800 -0.238 0.000 2.079 54 Q HA -0.111 4.228 4.340 -0.003 0.000 0.200 54 Q C 1.998 177.711 176.000 -0.478 0.000 0.974 54 Q CA 1.691 57.207 55.803 -0.479 0.000 0.840 54 Q CB -0.166 28.097 28.738 -0.791 0.000 0.898 54 Q HN 0.432 nan 8.270 nan 0.000 0.430 55 V N 1.001 120.755 119.914 -0.266 0.000 2.332 55 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 55 V C 2.088 178.260 176.094 0.130 0.000 1.055 55 V CA 1.961 64.321 62.300 0.101 0.000 1.038 55 V CB -0.376 31.554 31.823 0.179 0.000 0.651 55 V HN 0.304 nan 8.190 nan 0.000 0.450 56 K N -0.146 120.283 120.400 0.048 0.000 2.057 56 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 56 K C 2.289 178.929 176.600 0.067 0.000 1.050 56 K CA 1.347 57.666 56.287 0.055 0.000 0.935 56 K CB -0.396 32.120 32.500 0.027 0.000 0.715 56 K HN 0.475 nan 8.250 nan 0.000 0.439 57 A N 0.435 123.287 122.820 0.053 0.000 1.902 57 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 57 A C 1.885 179.562 177.584 0.155 0.000 1.181 57 A CA 1.773 53.857 52.037 0.078 0.000 0.623 57 A CB -0.719 18.309 19.000 0.047 0.000 0.818 57 A HN 0.362 nan 8.150 nan 0.000 0.443 58 H N -0.403 118.751 119.070 0.140 0.000 2.423 58 H HA 0.022 4.576 4.556 -0.004 0.000 0.297 58 H C 2.154 177.587 175.328 0.174 0.000 1.075 58 H CA 1.460 57.654 56.048 0.244 0.000 1.342 58 H CB -0.432 29.612 29.762 0.471 0.000 1.395 58 H HN 0.367 nan 8.280 nan 0.000 0.530 59 G N -0.225 108.647 108.800 0.119 0.000 2.440 59 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.218 59 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.218 59 G C 1.692 176.618 174.900 0.044 0.000 1.154 59 G CA 1.009 46.139 45.100 0.049 0.000 0.767 59 G HN 0.413 nan 8.290 nan 0.000 0.552 60 Q N 0.686 120.520 119.800 0.056 0.000 2.050 60 Q HA -0.035 4.303 4.340 -0.003 0.000 0.202 60 Q C 2.516 178.555 176.000 0.065 0.000 0.980 60 Q CA 1.804 57.648 55.803 0.068 0.000 0.840 60 Q CB -0.261 28.514 28.738 0.062 0.000 0.898 60 Q HN 0.498 nan 8.270 nan 0.000 0.424 61 K N -0.758 119.655 120.400 0.021 0.000 2.063 61 K HA -0.135 4.184 4.320 -0.003 0.000 0.208 61 K C 2.052 178.651 176.600 -0.001 0.000 1.048 61 K CA 1.591 57.883 56.287 0.007 0.000 0.928 61 K CB -0.311 32.183 32.500 -0.010 0.000 0.713 61 K HN 0.084 nan 8.250 nan 0.000 0.442 62 V N 1.522 121.387 119.914 -0.083 0.000 2.343 62 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 62 V C 2.416 178.602 176.094 0.153 0.000 1.051 62 V CA 2.075 64.379 62.300 0.005 0.000 1.036 62 V CB -0.754 31.048 31.823 -0.036 0.000 0.654 62 V HN 0.388 nan 8.190 nan 0.000 0.451 63 A N -0.172 122.769 122.820 0.201 0.000 1.933 63 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 63 A C 1.976 179.790 177.584 0.383 0.000 1.175 63 A CA 2.066 54.327 52.037 0.372 0.000 0.628 63 A CB -0.602 18.577 19.000 0.299 0.000 0.814 63 A HN 0.549 nan 8.150 nan 0.000 0.444 64 D N -0.001 120.541 120.400 0.236 0.000 2.144 64 D HA -0.016 4.622 4.640 -0.003 0.000 0.200 64 D C 2.216 178.624 176.300 0.179 0.000 0.978 64 D CA 1.452 55.571 54.000 0.200 0.000 0.833 64 D CB -0.401 40.482 40.800 0.138 0.000 0.961 64 D HN 0.429 nan 8.370 nan 0.000 0.470 65 A N 0.505 123.419 122.820 0.157 0.000 1.898 65 A HA -0.078 4.240 4.320 -0.003 0.000 0.216 65 A C 2.356 180.010 177.584 0.117 0.000 1.181 65 A CA 0.782 52.895 52.037 0.127 0.000 0.620 65 A CB -0.679 18.388 19.000 0.112 0.000 0.819 65 A HN 0.190 nan 8.150 nan 0.000 0.442 66 L N -0.812 120.506 121.223 0.158 0.000 2.093 66 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 66 L C 2.744 179.509 176.870 -0.176 0.000 1.085 66 L CA 1.587 56.472 54.840 0.075 0.000 0.755 66 L CB -0.864 41.323 42.059 0.213 0.000 0.904 66 L HN 0.323 nan 8.230 nan 0.000 0.435 67 T N -0.713 113.869 114.554 0.047 0.000 2.699 67 T HA -0.278 4.070 4.350 -0.003 0.000 0.268 67 T C 1.896 176.592 174.700 -0.007 0.000 1.036 67 T CA 1.512 63.658 62.100 0.076 0.000 1.147 67 T CB -0.179 68.932 68.868 0.405 0.000 0.862 67 T HN 0.395 nan 8.240 nan 0.000 0.446 68 Q N 0.288 120.131 119.800 0.072 0.000 2.079 68 Q HA 0.069 4.408 4.340 -0.003 0.000 0.200 68 Q C 2.749 178.830 176.000 0.135 0.000 0.974 68 Q CA 1.229 57.106 55.803 0.123 0.000 0.840 68 Q CB -0.288 28.546 28.738 0.160 0.000 0.898 68 Q HN 0.556 nan 8.270 nan 0.000 0.430 69 A N 0.390 123.266 122.820 0.092 0.000 1.902 69 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 69 A C 2.315 179.968 177.584 0.115 0.000 1.181 69 A CA 1.446 53.568 52.037 0.142 0.000 0.623 69 A CB -0.778 18.304 19.000 0.138 0.000 0.818 69 A HN 0.224 nan 8.150 nan 0.000 0.443 70 V N -0.190 119.648 119.914 -0.127 0.000 2.392 70 V HA -0.265 3.854 4.120 -0.003 0.000 0.249 70 V C 2.923 178.860 176.094 -0.262 0.000 1.059 70 V CA 1.945 64.001 62.300 -0.406 0.000 1.051 70 V CB -1.211 30.149 31.823 -0.771 0.000 0.658 70 V HN 0.613 nan 8.190 nan 0.000 0.455 71 A N -1.759 120.919 122.820 -0.236 0.000 2.066 71 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 71 A C 1.458 178.742 177.584 -0.499 0.000 1.157 71 A CA 0.995 52.810 52.037 -0.370 0.000 0.670 71 A CB -0.305 18.420 19.000 -0.459 0.000 0.804 71 A HN 0.689 nan 8.150 nan 0.000 0.453 72 H N -1.652 117.403 119.070 -0.025 0.000 2.676 72 H HA 0.310 4.864 4.556 -0.003 0.000 0.238 72 H C 0.635 175.967 175.328 0.007 0.000 1.276 72 H CA -0.268 55.776 56.048 -0.007 0.000 0.983 72 H CB 0.044 29.807 29.762 0.002 0.000 2.000 72 H HN 0.427 nan 8.280 nan 0.000 0.584 73 M N -0.219 119.418 119.600 0.062 0.000 2.460 73 M HA -0.095 4.384 4.480 -0.003 0.000 0.263 73 M C 0.981 177.314 176.300 0.054 0.000 1.071 73 M CA 1.112 56.454 55.300 0.070 0.000 1.096 73 M CB 0.211 32.816 32.600 0.009 0.000 1.408 73 M HN 0.098 nan 8.290 nan 0.000 0.463 74 D N 0.047 120.476 120.400 0.049 0.000 2.234 74 D HA -0.056 4.582 4.640 -0.003 0.000 0.205 74 D C 0.196 176.518 176.300 0.038 0.000 0.962 74 D CA 1.199 55.221 54.000 0.036 0.000 0.855 74 D CB 0.086 40.906 40.800 0.032 0.000 0.951 74 D HN 0.205 nan 8.370 nan 0.000 0.500 75 D N -0.472 119.961 120.400 0.055 0.000 2.714 75 D HA 0.153 4.792 4.640 -0.003 0.000 0.264 75 D C 1.135 177.449 176.300 0.023 0.000 1.231 75 D CA -0.176 53.841 54.000 0.028 0.000 0.802 75 D CB 0.165 40.972 40.800 0.013 0.000 1.319 75 D HN -0.121 nan 8.370 nan 0.000 0.528 76 L N 1.310 122.548 121.223 0.025 0.000 2.083 76 L HA -0.004 4.334 4.340 -0.003 0.000 0.209 76 L C -0.633 176.222 176.870 -0.026 0.000 1.083 76 L CA 1.005 55.851 54.840 0.009 0.000 0.752 76 L CB -1.206 40.850 42.059 -0.005 0.000 0.899 76 L HN 0.260 nan 8.230 nan 0.000 0.433 77 P HA -0.226 nan 4.420 nan 0.000 0.216 77 P C 1.812 179.087 177.300 -0.041 0.000 1.157 77 P CA 1.842 64.918 63.100 -0.040 0.000 0.880 77 P CB -0.055 31.626 31.700 -0.032 0.000 0.791 78 T N -1.781 112.745 114.554 -0.046 0.000 2.812 78 T HA -0.020 4.328 4.350 -0.003 0.000 0.264 78 T C 1.732 176.378 174.700 -0.091 0.000 1.042 78 T CA 1.379 63.442 62.100 -0.062 0.000 1.140 78 T CB -0.733 68.093 68.868 -0.069 0.000 0.870 78 T HN -0.022 nan 8.240 nan 0.000 0.445 79 A N 1.300 124.050 122.820 -0.116 0.000 1.970 79 A HA 0.220 4.539 4.320 -0.003 0.000 0.216 79 A C 1.959 179.510 177.584 -0.056 0.000 1.170 79 A CA 0.887 52.830 52.037 -0.156 0.000 0.645 79 A CB -0.231 18.665 19.000 -0.174 0.000 0.816 79 A HN 0.535 nan 8.150 nan 0.000 0.447 80 M N 0.890 120.470 119.600 -0.033 0.000 2.551 80 M HA 0.069 4.547 4.480 -0.003 0.000 0.252 80 M C 1.740 178.035 176.300 -0.008 0.000 1.219 80 M CA 0.827 56.119 55.300 -0.013 0.000 0.978 80 M CB -0.715 31.865 32.600 -0.033 0.000 1.533 80 M HN 0.607 nan 8.290 nan 0.000 0.474 81 S N 1.589 117.282 115.700 -0.011 0.000 2.353 81 S HA -0.172 4.296 4.470 -0.003 0.000 0.222 81 S C 2.017 176.634 174.600 0.028 0.000 1.035 81 S CA 1.599 59.798 58.200 -0.000 0.000 1.025 81 S CB -0.314 62.885 63.200 -0.002 0.000 0.902 81 S HN 0.512 nan 8.310 nan 0.000 0.440 82 A N 1.603 124.449 122.820 0.043 0.000 1.930 82 A HA 0.251 4.569 4.320 -0.003 0.000 0.217 82 A C 2.418 180.058 177.584 0.093 0.000 1.175 82 A CA 1.206 53.283 52.037 0.068 0.000 0.627 82 A CB -0.799 18.239 19.000 0.063 0.000 0.815 82 A HN 0.563 nan 8.150 nan 0.000 0.443 83 L N -0.856 120.431 121.223 0.106 0.000 2.083 83 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 83 L C 2.902 179.903 176.870 0.217 0.000 1.083 83 L CA 1.501 56.460 54.840 0.198 0.000 0.752 83 L CB -0.451 41.705 42.059 0.161 0.000 0.899 83 L HN 0.476 nan 8.230 nan 0.000 0.433 84 S N -0.279 115.454 115.700 0.056 0.000 2.356 84 S HA -0.205 4.263 4.470 -0.003 0.000 0.223 84 S C 1.560 176.109 174.600 -0.084 0.000 1.032 84 S CA 1.596 59.774 58.200 -0.037 0.000 1.005 84 S CB -0.172 62.973 63.200 -0.093 0.000 0.867 84 S HN 0.412 nan 8.310 nan 0.000 0.449 85 D N 1.037 121.416 120.400 -0.034 0.000 2.106 85 D HA -0.117 4.521 4.640 -0.003 0.000 0.191 85 D C 1.939 178.266 176.300 0.044 0.000 0.997 85 D CA 0.990 54.999 54.000 0.015 0.000 0.834 85 D CB -0.664 40.268 40.800 0.220 0.000 0.956 85 D HN 0.310 nan 8.370 nan 0.000 0.448 86 L N 0.326 121.592 121.223 0.071 0.000 1.989 86 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 86 L C 2.108 178.937 176.870 -0.069 0.000 1.071 86 L CA 1.907 56.747 54.840 0.001 0.000 0.749 86 L CB -0.416 41.616 42.059 -0.044 0.000 0.890 86 L HN 0.099 nan 8.230 nan 0.000 0.431 87 H N -1.520 117.557 119.070 0.013 0.000 2.502 87 H HA 0.139 4.694 4.556 -0.003 0.000 0.283 87 H C 1.811 177.131 175.328 -0.013 0.000 1.015 87 H CA 0.932 57.004 56.048 0.039 0.000 1.298 87 H CB -0.045 29.808 29.762 0.151 0.000 1.411 87 H HN 0.488 nan 8.280 nan 0.000 0.556 88 A N -0.279 122.526 122.820 -0.026 0.000 1.909 88 A HA 0.026 4.344 4.320 -0.003 0.000 0.210 88 A C 1.403 178.930 177.584 -0.094 0.000 1.273 88 A CA 0.385 52.332 52.037 -0.149 0.000 0.654 88 A CB -0.467 18.290 19.000 -0.405 0.000 0.945 88 A HN 0.256 nan 8.150 nan 0.000 0.471 89 Y N 0.245 120.558 120.300 0.021 0.000 2.243 89 Y HA 0.075 4.623 4.550 -0.003 0.000 0.293 89 Y C 2.317 178.217 175.900 0.000 0.000 1.124 89 Y CA 1.339 59.442 58.100 0.005 0.000 1.159 89 Y CB -0.154 38.303 38.460 -0.005 0.000 1.008 89 Y HN 0.261 nan 8.280 nan 0.000 0.527 90 K N 0.042 120.528 120.400 0.142 0.000 2.168 90 K HA 0.074 4.392 4.320 -0.003 0.000 0.201 90 K C 1.460 178.070 176.600 0.016 0.000 1.049 90 K CA 0.816 57.140 56.287 0.062 0.000 0.974 90 K CB -0.016 32.504 32.500 0.033 0.000 0.792 90 K HN 0.300 nan 8.250 nan 0.000 0.463 91 L N -0.298 120.922 121.223 -0.005 0.000 2.537 91 L HA 0.218 4.556 4.340 -0.003 0.000 0.224 91 L C 0.295 177.200 176.870 0.058 0.000 1.065 91 L CA -0.424 54.406 54.840 -0.018 0.000 0.860 91 L CB 0.221 42.211 42.059 -0.115 0.000 1.086 91 L HN 0.063 nan 8.230 nan 0.000 0.482 92 R N 1.681 122.222 120.500 0.069 0.000 2.837 92 R HA -0.158 4.180 4.340 -0.003 0.000 0.264 92 R C -1.410 174.980 176.300 0.151 0.000 0.906 92 R CA 0.131 56.294 56.100 0.106 0.000 0.711 92 R CB -1.866 28.499 30.300 0.108 0.000 1.701 92 R HN 0.054 nan 8.270 nan 0.000 0.514 93 V N 3.873 123.837 119.914 0.084 0.000 2.383 93 V HA 0.149 4.267 4.120 -0.003 0.000 0.275 93 V C 0.818 176.946 176.094 0.056 0.000 1.036 93 V CA -0.238 61.982 62.300 -0.133 0.000 0.889 93 V CB 1.429 33.083 31.823 -0.281 0.000 0.985 93 V HN 0.647 nan 8.190 nan 0.000 0.459 94 D N 6.539 126.984 120.400 0.074 0.000 2.493 94 D HA 0.072 4.710 4.640 -0.003 0.000 0.240 94 D C -1.404 174.950 176.300 0.091 0.000 1.142 94 D CA -0.772 53.291 54.000 0.104 0.000 0.872 94 D CB 1.344 42.228 40.800 0.141 0.000 1.173 94 D HN 0.292 nan 8.370 nan 0.000 0.467 95 P HA -0.257 nan 4.420 nan 0.000 0.218 95 P C 1.455 178.738 177.300 -0.029 0.000 1.152 95 P CA 1.381 64.511 63.100 0.051 0.000 0.857 95 P CB -0.089 31.563 31.700 -0.080 0.000 0.787 96 V N -2.496 117.323 119.914 -0.157 0.000 2.469 96 V HA -0.255 3.863 4.120 -0.003 0.000 0.251 96 V C 1.888 177.498 176.094 -0.806 0.000 1.064 96 V CA 2.122 64.166 62.300 -0.427 0.000 1.066 96 V CB -1.471 30.127 31.823 -0.375 0.000 0.667 96 V HN 0.099 nan 8.190 nan 0.000 0.461 97 N N 0.261 118.672 118.700 -0.481 0.000 2.270 97 N HA -0.037 4.701 4.740 -0.003 0.000 0.181 97 N C 1.631 176.866 175.510 -0.459 0.000 1.016 97 N CA 1.798 54.573 53.050 -0.459 0.000 0.870 97 N CB -0.389 37.932 38.487 -0.276 0.000 0.979 97 N HN 0.616 nan 8.380 nan 0.000 0.431 98 F N 1.991 121.753 119.950 -0.312 0.000 2.216 98 F HA -0.048 4.477 4.527 -0.002 0.000 0.300 98 F C 2.283 177.934 175.800 -0.248 0.000 1.085 98 F CA 0.958 58.813 58.000 -0.241 0.000 1.326 98 F CB 0.000 38.873 39.000 -0.211 0.000 1.027 98 F HN -0.053 nan 8.300 nan 0.000 0.497 99 K N -0.636 119.638 120.400 -0.210 0.000 2.103 99 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 99 K C 1.860 178.357 176.600 -0.170 0.000 1.052 99 K CA 1.131 57.295 56.287 -0.206 0.000 0.945 99 K CB -0.427 31.895 32.500 -0.297 0.000 0.722 99 K HN 0.193 nan 8.250 nan 0.000 0.443 100 F N 1.139 120.874 119.950 -0.358 0.000 2.186 100 F HA -0.119 4.407 4.527 -0.002 0.000 0.299 100 F C 2.210 177.774 175.800 -0.395 0.000 1.090 100 F CA 0.365 57.942 58.000 -0.705 0.000 1.307 100 F CB -0.993 37.480 39.000 -0.878 0.000 1.019 100 F HN -0.047 nan 8.300 nan 0.000 0.489 101 L N -0.220 120.943 121.223 -0.100 0.000 2.023 101 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 101 L C 2.411 179.164 176.870 -0.196 0.000 1.073 101 L CA 1.720 56.466 54.840 -0.156 0.000 0.745 101 L CB -1.229 40.703 42.059 -0.212 0.000 0.900 101 L HN -0.026 nan 8.230 nan 0.000 0.435 102 S N -0.983 114.617 115.700 -0.166 0.000 2.372 102 S HA -0.346 4.122 4.470 -0.003 0.000 0.227 102 S C 1.978 176.540 174.600 -0.063 0.000 1.044 102 S CA 1.789 59.876 58.200 -0.188 0.000 1.050 102 S CB -0.795 62.414 63.200 0.016 0.000 0.901 102 S HN 0.797 nan 8.310 nan 0.000 0.447 103 H N 0.383 119.435 119.070 -0.030 0.000 2.353 103 H HA -0.063 4.492 4.556 -0.003 0.000 0.300 103 H C 2.010 177.360 175.328 0.036 0.000 1.090 103 H CA 1.824 57.905 56.048 0.056 0.000 1.327 103 H CB -0.636 29.174 29.762 0.081 0.000 1.383 103 H HN 0.406 nan 8.280 nan 0.000 0.508 104 C N 0.098 119.321 119.300 -0.129 0.000 2.448 104 C HA 0.043 4.501 4.460 -0.003 0.000 0.280 104 C C 2.827 177.664 174.990 -0.255 0.000 1.398 104 C CA 0.389 59.291 59.018 -0.192 0.000 1.774 104 C CB -1.087 26.624 27.740 -0.048 0.000 1.888 104 C HN 0.542 nan 8.230 nan 0.000 0.519 105 L N 0.188 121.230 121.223 -0.302 0.000 2.056 105 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 105 L C 2.563 179.447 176.870 0.024 0.000 1.078 105 L CA 1.383 56.017 54.840 -0.343 0.000 0.749 105 L CB -0.484 41.057 42.059 -0.863 0.000 0.901 105 L HN 0.339 nan 8.230 nan 0.000 0.433 106 L N -1.224 120.038 121.223 0.066 0.000 2.027 106 L HA -0.194 4.144 4.340 -0.003 0.000 0.206 106 L C 2.524 179.291 176.870 -0.172 0.000 1.074 106 L CA 0.876 55.811 54.840 0.160 0.000 0.745 106 L CB -0.500 41.680 42.059 0.201 0.000 0.898 106 L HN 0.050 nan 8.230 nan 0.000 0.433 107 V N -0.402 119.346 119.914 -0.277 0.000 2.287 107 V HA -0.307 3.812 4.120 -0.003 0.000 0.248 107 V C 2.570 178.513 176.094 -0.251 0.000 1.053 107 V CA 2.409 64.514 62.300 -0.325 0.000 1.027 107 V CB -0.831 30.791 31.823 -0.335 0.000 0.646 107 V HN 0.507 nan 8.190 nan 0.000 0.447 108 T N 0.220 114.681 114.554 -0.155 0.000 2.684 108 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 108 T C 1.920 176.747 174.700 0.213 0.000 1.036 108 T CA 1.770 63.857 62.100 -0.021 0.000 1.148 108 T CB -0.373 68.406 68.868 -0.148 0.000 0.863 108 T HN 0.274 nan 8.240 nan 0.000 0.436 109 L N 0.534 121.976 121.223 0.365 0.000 2.012 109 L HA -0.171 4.168 4.340 -0.003 0.000 0.210 109 L C 2.956 179.785 176.870 -0.068 0.000 1.073 109 L CA 1.488 56.529 54.840 0.335 0.000 0.748 109 L CB -0.592 41.715 42.059 0.413 0.000 0.891 109 L HN 0.289 nan 8.230 nan 0.000 0.431 110 A N -1.278 121.174 122.820 -0.614 0.000 1.908 110 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 110 A C 2.359 179.717 177.584 -0.377 0.000 1.181 110 A CA 1.979 53.491 52.037 -0.876 0.000 0.627 110 A CB -1.312 16.882 19.000 -1.343 0.000 0.818 110 A HN 0.600 nan 8.150 nan 0.000 0.445 111 C N -1.546 117.542 119.300 -0.354 0.000 2.429 111 C HA -0.081 4.377 4.460 -0.003 0.000 0.277 111 C C 2.591 177.318 174.990 -0.439 0.000 1.262 111 C CA 1.100 59.881 59.018 -0.396 0.000 1.733 111 C CB -1.371 26.056 27.740 -0.521 0.000 2.010 111 C HN 0.667 nan 8.230 nan 0.000 0.483 112 H N -1.866 117.083 119.070 -0.201 0.000 2.486 112 H HA 0.102 4.656 4.556 -0.003 0.000 0.287 112 H C 0.358 175.303 175.328 -0.638 0.000 1.010 112 H CA 0.963 56.758 56.048 -0.422 0.000 1.324 112 H CB -0.024 29.455 29.762 -0.471 0.000 1.446 112 H HN 0.561 nan 8.280 nan 0.000 0.537 113 H N 0.777 119.887 119.070 0.066 0.000 2.380 113 H HA 0.143 4.697 4.556 -0.003 0.000 0.231 113 H C -1.753 173.625 175.328 0.083 0.000 1.415 113 H CA -1.584 54.499 56.048 0.059 0.000 1.433 113 H CB 1.448 31.243 29.762 0.055 0.000 1.544 113 H HN 0.258 nan 8.280 nan 0.000 0.503 114 P HA -0.120 nan 4.420 nan 0.000 0.216 114 P C 1.537 178.931 177.300 0.156 0.000 1.153 114 P CA 1.108 64.284 63.100 0.127 0.000 0.848 114 P CB 0.375 32.108 31.700 0.055 0.000 0.787 115 A N 0.339 123.233 122.820 0.124 0.000 1.972 115 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 115 A C 2.223 179.873 177.584 0.109 0.000 1.169 115 A CA 1.416 53.513 52.037 0.100 0.000 0.635 115 A CB -0.819 18.226 19.000 0.074 0.000 0.810 115 A HN 0.082 nan 8.150 nan 0.000 0.446 116 E N -1.208 119.081 120.200 0.147 0.000 2.170 116 E HA 0.001 4.349 4.350 -0.003 0.000 0.191 116 E C 0.208 176.911 176.600 0.171 0.000 0.981 116 E CA 0.118 56.595 56.400 0.128 0.000 0.830 116 E CB -0.257 29.503 29.700 0.100 0.000 0.775 116 E HN 0.559 nan 8.360 nan 0.000 0.470 117 F N 3.642 123.636 119.950 0.074 0.000 2.626 117 F HA -0.019 4.506 4.527 -0.004 0.000 0.374 117 F C 0.685 176.532 175.800 0.079 0.000 1.184 117 F CA -0.118 57.926 58.000 0.073 0.000 1.339 117 F CB -0.644 38.392 39.000 0.061 0.000 1.730 117 F HN -0.241 nan 8.300 nan 0.000 0.650 118 T N 0.527 115.026 114.554 -0.090 0.000 2.828 118 T HA 0.234 4.582 4.350 -0.003 0.000 0.290 118 T C -1.451 173.129 174.700 -0.200 0.000 1.019 118 T CA -1.585 60.456 62.100 -0.098 0.000 1.031 118 T CB 1.271 70.115 68.868 -0.042 0.000 1.001 118 T HN 0.080 nan 8.240 nan 0.000 0.531 119 P HA -0.075 nan 4.420 nan 0.000 0.216 119 P C 1.574 178.803 177.300 -0.118 0.000 1.150 119 P CA 1.653 64.686 63.100 -0.112 0.000 0.843 119 P CB -0.293 31.369 31.700 -0.063 0.000 0.787 120 A N -0.993 121.774 122.820 -0.089 0.000 1.929 120 A HA -0.096 4.223 4.320 -0.003 0.000 0.216 120 A C 2.293 179.836 177.584 -0.068 0.000 1.176 120 A CA 1.456 53.450 52.037 -0.070 0.000 0.628 120 A CB -1.473 17.496 19.000 -0.051 0.000 0.816 120 A HN 0.031 nan 8.150 nan 0.000 0.444 121 V N -0.504 119.360 119.914 -0.082 0.000 2.379 121 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 121 V C 2.371 178.429 176.094 -0.060 0.000 1.044 121 V CA 2.094 64.355 62.300 -0.065 0.000 1.036 121 V CB -1.089 30.705 31.823 -0.048 0.000 0.664 121 V HN 0.851 nan 8.190 nan 0.000 0.453 122 H N 0.348 119.188 119.070 -0.383 0.000 2.353 122 H HA -0.229 4.325 4.556 -0.003 0.000 0.298 122 H C 2.218 177.487 175.328 -0.100 0.000 1.103 122 H CA 1.556 57.348 56.048 -0.427 0.000 1.293 122 H CB 0.133 29.468 29.762 -0.712 0.000 1.372 122 H HN 0.434 nan 8.280 nan 0.000 0.501 123 A N 0.012 122.822 122.820 -0.016 0.000 1.873 123 A HA -0.138 4.180 4.320 -0.003 0.000 0.215 123 A C 2.606 180.201 177.584 0.019 0.000 1.186 123 A CA 1.544 53.558 52.037 -0.038 0.000 0.616 123 A CB -0.738 18.212 19.000 -0.082 0.000 0.823 123 A HN 0.486 nan 8.150 nan 0.000 0.442 124 S N 0.034 115.734 115.700 0.000 0.000 2.370 124 S HA -0.123 4.345 4.470 -0.003 0.000 0.226 124 S C 1.843 176.449 174.600 0.010 0.000 1.033 124 S CA 1.555 59.751 58.200 -0.007 0.000 1.011 124 S CB -0.487 62.689 63.200 -0.040 0.000 0.852 124 S HN 0.480 nan 8.310 nan 0.000 0.457 125 L N 1.389 122.625 121.223 0.021 0.000 2.056 125 L HA -0.137 4.202 4.340 -0.003 0.000 0.207 125 L C 2.528 179.410 176.870 0.020 0.000 1.078 125 L CA 1.284 56.096 54.840 -0.047 0.000 0.749 125 L CB -0.541 41.559 42.059 0.067 0.000 0.901 125 L HN 0.331 nan 8.230 nan 0.000 0.433 126 D N 0.506 121.037 120.400 0.219 0.000 2.123 126 D HA -0.210 4.428 4.640 -0.003 0.000 0.196 126 D C 2.030 178.431 176.300 0.169 0.000 0.992 126 D CA 1.362 55.528 54.000 0.278 0.000 0.833 126 D CB 0.200 41.159 40.800 0.265 0.000 0.954 126 D HN 0.308 nan 8.370 nan 0.000 0.455 127 K N -0.317 120.145 120.400 0.104 0.000 2.032 127 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 127 K C 2.229 178.877 176.600 0.080 0.000 1.048 127 K CA 0.999 57.330 56.287 0.073 0.000 0.927 127 K CB -0.452 32.078 32.500 0.049 0.000 0.712 127 K HN 0.160 nan 8.250 nan 0.000 0.441 128 F N 1.502 121.391 119.950 -0.101 0.000 2.046 128 F HA -0.221 4.305 4.527 -0.003 0.000 0.297 128 F C 1.885 177.653 175.800 -0.054 0.000 1.123 128 F CA 1.422 59.331 58.000 -0.152 0.000 1.199 128 F CB -0.440 38.376 39.000 -0.306 0.000 0.972 128 F HN -0.132 nan 8.300 nan 0.000 0.474 129 F N 0.069 119.937 119.950 -0.138 0.000 2.202 129 F HA -0.168 4.356 4.527 -0.004 0.000 0.301 129 F C 3.011 178.702 175.800 -0.181 0.000 1.082 129 F CA 1.472 59.343 58.000 -0.214 0.000 1.313 129 F CB -1.645 37.377 39.000 0.036 0.000 1.024 129 F HN 0.104 nan 8.300 nan 0.000 0.495 130 S N -0.674 115.073 115.700 0.078 0.000 2.406 130 S HA 0.055 4.524 4.470 -0.003 0.000 0.224 130 S C 2.329 176.890 174.600 -0.066 0.000 1.030 130 S CA 0.716 58.926 58.200 0.016 0.000 0.958 130 S CB -0.451 62.777 63.200 0.046 0.000 0.811 130 S HN 0.257 nan 8.310 nan 0.000 0.489 131 A N 1.095 123.865 122.820 -0.084 0.000 1.892 131 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 131 A C 2.264 179.747 177.584 -0.169 0.000 1.188 131 A CA 2.070 54.044 52.037 -0.106 0.000 0.631 131 A CB -1.173 17.787 19.000 -0.066 0.000 0.822 131 A HN 0.430 nan 8.150 nan 0.000 0.447 132 V N -0.227 119.526 119.914 -0.268 0.000 2.343 132 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 132 V C 2.802 178.756 176.094 -0.233 0.000 1.051 132 V CA 2.297 64.433 62.300 -0.272 0.000 1.036 132 V CB -0.836 30.759 31.823 -0.379 0.000 0.654 132 V HN 0.581 nan 8.190 nan 0.000 0.451 133 S N 0.467 116.048 115.700 -0.198 0.000 2.359 133 S HA -0.248 4.221 4.470 -0.003 0.000 0.224 133 S C 2.223 176.580 174.600 -0.406 0.000 1.035 133 S CA 2.133 60.146 58.200 -0.311 0.000 1.018 133 S CB -0.597 62.520 63.200 -0.138 0.000 0.876 133 S HN 0.888 nan 8.310 nan 0.000 0.448 134 T N 0.568 114.974 114.554 -0.246 0.000 2.746 134 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 134 T C 1.784 176.364 174.700 -0.200 0.000 1.039 134 T CA 1.344 63.323 62.100 -0.201 0.000 1.142 134 T CB -0.843 67.951 68.868 -0.122 0.000 0.866 134 T HN 0.175 nan 8.240 nan 0.000 0.444 135 V N 1.911 121.710 119.914 -0.193 0.000 2.261 135 V HA -0.064 4.054 4.120 -0.003 0.000 0.246 135 V C 2.849 178.811 176.094 -0.219 0.000 1.047 135 V CA 1.676 63.877 62.300 -0.165 0.000 1.015 135 V CB -0.793 30.952 31.823 -0.131 0.000 0.642 135 V HN 0.469 nan 8.190 nan 0.000 0.446 136 L N 0.650 121.683 121.223 -0.317 0.000 2.187 136 L HA -0.162 4.177 4.340 -0.003 0.000 0.213 136 L C 2.424 179.030 176.870 -0.440 0.000 1.100 136 L CA 2.051 56.656 54.840 -0.391 0.000 0.765 136 L CB -0.896 40.837 42.059 -0.542 0.000 0.904 136 L HN 0.630 nan 8.230 nan 0.000 0.437 137 T N -5.321 108.939 114.554 -0.489 0.000 3.060 137 T HA -0.012 4.336 4.350 -0.003 0.000 0.249 137 T C 1.927 176.581 174.700 -0.077 0.000 1.079 137 T CA 0.497 62.397 62.100 -0.333 0.000 1.013 137 T CB 0.067 68.693 68.868 -0.403 0.000 0.975 137 T HN 0.356 nan 8.240 nan 0.000 0.518 138 S N 2.418 118.060 115.700 -0.097 0.000 2.402 138 S HA -0.122 4.346 4.470 -0.003 0.000 0.233 138 S C 1.531 176.065 174.600 -0.110 0.000 1.030 138 S CA 0.759 58.954 58.200 -0.008 0.000 1.003 138 S CB -0.614 62.547 63.200 -0.066 0.000 0.813 138 S HN 0.606 nan 8.310 nan 0.000 0.477 139 K N 1.136 121.404 120.400 -0.220 0.000 2.577 139 K HA 0.205 4.523 4.320 -0.003 0.000 0.210 139 K C 0.881 177.266 176.600 -0.357 0.000 1.048 139 K CA -0.035 56.028 56.287 -0.374 0.000 1.188 139 K CB -0.257 31.945 32.500 -0.496 0.000 0.910 139 K HN 0.723 nan 8.250 nan 0.000 0.483 140 Y N -0.270 119.945 120.300 -0.141 0.000 2.264 140 Y HA -0.249 4.300 4.550 -0.002 0.000 0.282 140 Y C 0.838 176.718 175.900 -0.034 0.000 1.204 140 Y CA 0.716 58.764 58.100 -0.087 0.000 1.228 140 Y CB -0.336 38.080 38.460 -0.074 0.000 0.971 140 Y HN 0.015 nan 8.280 nan 0.000 0.538 141 R N 0.000 120.312 120.500 -0.313 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 141 R CB 0.000 30.318 30.300 0.030 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535