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 3d4x_1_A 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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 L N 2.996 124.222 121.223 0.005 0.000 2.542 2 L HA 1.031 5.557 4.340 0.309 0.000 0.239 2 L C -0.111 176.757 176.870 -0.003 0.000 1.256 2 L CA 0.281 55.125 54.840 0.008 0.000 1.282 2 L CB 2.081 44.153 42.059 0.021 0.000 1.667 2 L HN 1.007 nan 8.230 nan 0.000 0.484 3 S N -1.610 114.084 115.700 -0.010 0.000 2.567 3 S HA 0.625 5.281 4.470 0.309 0.000 0.270 3 S C 0.261 174.846 174.600 -0.024 0.000 1.152 3 S CA -0.042 58.149 58.200 -0.016 0.000 0.835 3 S CB 0.711 63.901 63.200 -0.017 0.000 1.115 3 S HN 1.016 nan 8.310 nan 0.000 0.459 4 A N 1.649 124.456 122.820 -0.023 0.000 1.986 4 A HA 0.169 4.675 4.320 0.309 0.000 0.220 4 A C 2.271 179.836 177.584 -0.033 0.000 1.171 4 A CA 2.386 54.406 52.037 -0.028 0.000 0.640 4 A CB -1.543 17.443 19.000 -0.023 0.000 0.811 4 A HN 1.684 nan 8.150 nan 0.000 0.451 5 A N -0.270 122.532 122.820 -0.030 0.000 1.929 5 A HA -0.123 4.383 4.320 0.309 0.000 0.216 5 A C 1.799 179.358 177.584 -0.042 0.000 1.176 5 A CA 1.608 53.626 52.037 -0.033 0.000 0.628 5 A CB -0.419 18.564 19.000 -0.028 0.000 0.816 5 A HN 0.498 nan 8.150 nan 0.000 0.444 6 D N 0.107 120.482 120.400 -0.042 0.000 2.084 6 D HA -0.125 4.701 4.640 0.309 0.000 0.196 6 D C 1.875 178.125 176.300 -0.083 0.000 0.985 6 D CA 1.409 55.378 54.000 -0.052 0.000 0.826 6 D CB -0.311 40.469 40.800 -0.032 0.000 0.978 6 D HN 0.452 nan 8.370 nan 0.000 0.456 7 K N 0.706 121.058 120.400 -0.080 0.000 2.044 7 K HA -0.134 4.371 4.320 0.309 0.000 0.210 7 K C 2.251 178.780 176.600 -0.119 0.000 1.049 7 K CA 1.447 57.667 56.287 -0.111 0.000 0.927 7 K CB -0.252 32.202 32.500 -0.077 0.000 0.713 7 K HN -0.025 nan 8.250 nan 0.000 0.443 8 S N 0.787 116.439 115.700 -0.081 0.000 2.423 8 S HA -0.079 4.576 4.470 0.309 0.000 0.231 8 S C 1.654 176.217 174.600 -0.062 0.000 1.014 8 S CA 0.992 59.153 58.200 -0.065 0.000 0.965 8 S CB -0.143 63.030 63.200 -0.045 0.000 0.785 8 S HN 0.232 nan 8.310 nan 0.000 0.495 9 N N 0.997 119.656 118.700 -0.069 0.000 2.250 9 N HA 0.013 4.938 4.740 0.309 0.000 0.181 9 N C 1.762 177.231 175.510 -0.069 0.000 1.017 9 N CA 1.221 54.237 53.050 -0.056 0.000 0.866 9 N CB -0.491 37.965 38.487 -0.052 0.000 0.985 9 N HN 0.290 nan 8.380 nan 0.000 0.429 10 V N 1.755 121.585 119.914 -0.140 0.000 2.244 10 V HA -0.184 4.121 4.120 0.309 0.000 0.244 10 V C 2.281 178.291 176.094 -0.141 0.000 1.042 10 V CA 1.477 63.638 62.300 -0.233 0.000 1.006 10 V CB -0.400 31.092 31.823 -0.551 0.000 0.641 10 V HN 0.221 nan 8.190 nan 0.000 0.446 11 K N 0.126 120.439 120.400 -0.146 0.000 2.044 11 K HA -0.221 4.284 4.320 0.309 0.000 0.210 11 K C 2.292 178.896 176.600 0.007 0.000 1.049 11 K CA 1.719 57.966 56.287 -0.066 0.000 0.927 11 K CB -0.499 31.954 32.500 -0.077 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.443 12 A N 0.666 123.481 122.820 -0.009 0.000 1.877 12 A HA -0.235 4.271 4.320 0.309 0.000 0.216 12 A C 2.403 180.001 177.584 0.025 0.000 1.186 12 A CA 1.791 53.831 52.037 0.006 0.000 0.620 12 A CB -1.161 17.836 19.000 -0.005 0.000 0.822 12 A HN 0.578 nan 8.150 nan 0.000 0.443 13 C N -1.810 117.514 119.300 0.040 0.000 2.446 13 C HA -0.068 4.577 4.460 0.309 0.000 0.277 13 C C 2.432 177.469 174.990 0.078 0.000 1.275 13 C CA 1.000 60.049 59.018 0.053 0.000 1.727 13 C CB -1.308 26.485 27.740 0.089 0.000 2.010 13 C HN 0.741 nan 8.230 nan 0.000 0.486 14 W N 1.026 122.290 121.300 -0.060 0.000 2.465 14 W HA 0.069 4.906 4.660 0.296 0.000 0.268 14 W C 2.136 178.639 176.519 -0.025 0.000 1.242 14 W CA 1.150 58.479 57.345 -0.027 0.000 1.248 14 W CB -0.520 28.913 29.460 -0.046 0.000 1.118 14 W HN 0.563 nan 8.180 nan 0.000 0.587 15 G N 0.934 109.799 108.800 0.108 0.000 2.418 15 G HA2 -0.277 3.868 3.960 0.309 0.000 0.217 15 G HA3 -0.277 3.868 3.960 0.309 0.000 0.217 15 G C 1.608 176.488 174.900 -0.033 0.000 1.158 15 G CA 0.746 45.864 45.100 0.030 0.000 0.771 15 G HN 0.088 nan 8.290 nan 0.000 0.545 16 K N 0.366 120.730 120.400 -0.061 0.000 2.097 16 K HA 0.035 4.540 4.320 0.309 0.000 0.206 16 K C 2.426 178.930 176.600 -0.160 0.000 1.049 16 K CA 0.667 56.892 56.287 -0.103 0.000 0.933 16 K CB -0.348 32.062 32.500 -0.150 0.000 0.717 16 K HN 0.416 nan 8.250 nan 0.000 0.442 17 I N 0.756 121.172 120.570 -0.257 0.000 2.226 17 I HA -0.207 4.148 4.170 0.309 0.000 0.245 17 I C 1.851 177.871 176.117 -0.162 0.000 1.100 17 I CA 1.060 62.216 61.300 -0.240 0.000 1.374 17 I CB -0.951 36.741 38.000 -0.513 0.000 1.057 17 I HN 0.316 nan 8.210 nan 0.000 0.413 18 G N 1.418 110.085 108.800 -0.222 0.000 2.651 18 G HA2 -0.462 3.683 3.960 0.309 0.000 0.315 18 G HA3 -0.462 3.683 3.960 0.309 0.000 0.315 18 G C 1.044 175.783 174.900 -0.269 0.000 1.258 18 G CA 1.076 46.065 45.100 -0.186 0.000 1.002 18 G HN 0.526 nan 8.290 nan 0.000 0.551 19 S N 0.088 115.559 115.700 -0.381 0.000 2.603 19 S HA 0.044 4.699 4.470 0.309 0.000 0.229 19 S C 1.523 175.791 174.600 -0.554 0.000 0.972 19 S CA 1.489 59.432 58.200 -0.428 0.000 0.935 19 S CB -0.340 62.611 63.200 -0.416 0.000 0.769 19 S HN 0.725 nan 8.310 nan 0.000 0.536 20 H N 0.522 119.377 119.070 -0.358 0.000 2.553 20 H HA 0.416 5.156 4.556 0.307 0.000 0.265 20 H C 2.342 177.171 175.328 -0.832 0.000 0.964 20 H CA 0.554 56.210 56.048 -0.654 0.000 1.156 20 H CB -0.325 28.921 29.762 -0.861 0.000 1.411 20 H HN 0.578 nan 8.280 nan 0.000 0.558 21 A N 1.195 123.745 122.820 -0.450 0.000 1.948 21 A HA -0.166 4.339 4.320 0.309 0.000 0.220 21 A C 2.763 180.249 177.584 -0.164 0.000 1.177 21 A CA 1.780 53.626 52.037 -0.318 0.000 0.636 21 A CB -1.125 17.744 19.000 -0.218 0.000 0.815 21 A HN 0.458 nan 8.150 nan 0.000 0.449 22 G N -0.802 107.906 108.800 -0.153 0.000 2.402 22 G HA2 -0.137 4.008 3.960 0.309 0.000 0.216 22 G HA3 -0.137 4.008 3.960 0.309 0.000 0.216 22 G C 1.376 176.226 174.900 -0.083 0.000 1.162 22 G CA 1.139 46.191 45.100 -0.078 0.000 0.777 22 G HN 0.566 nan 8.290 nan 0.000 0.539 23 E N -0.064 120.034 120.200 -0.170 0.000 2.051 23 E HA -0.096 4.440 4.350 0.309 0.000 0.192 23 E C 2.223 178.818 176.600 -0.009 0.000 0.991 23 E CA 1.086 57.409 56.400 -0.129 0.000 0.799 23 E CB -0.300 29.271 29.700 -0.215 0.000 0.748 23 E HN 0.532 nan 8.360 nan 0.000 0.449 24 Y N 0.058 120.299 120.300 -0.099 0.000 2.242 24 Y HA 0.052 4.784 4.550 0.302 0.000 0.291 24 Y C 2.455 178.330 175.900 -0.042 0.000 1.137 24 Y CA 0.880 58.920 58.100 -0.100 0.000 1.181 24 Y CB -1.287 37.095 38.460 -0.129 0.000 0.989 24 Y HN 0.104 nan 8.280 nan 0.000 0.527 25 G N -0.092 108.778 108.800 0.116 0.000 2.469 25 G HA2 -0.256 3.889 3.960 0.309 0.000 0.219 25 G HA3 -0.256 3.889 3.960 0.309 0.000 0.219 25 G C 1.944 176.858 174.900 0.024 0.000 1.150 25 G CA 1.383 46.520 45.100 0.061 0.000 0.763 25 G HN 0.477 nan 8.290 nan 0.000 0.561 26 A N 0.369 123.211 122.820 0.036 0.000 1.897 26 A HA 0.081 4.587 4.320 0.309 0.000 0.215 26 A C 2.141 179.750 177.584 0.042 0.000 1.181 26 A CA 1.848 53.909 52.037 0.039 0.000 0.620 26 A CB -0.412 18.615 19.000 0.045 0.000 0.821 26 A HN 0.457 nan 8.150 nan 0.000 0.443 27 E N 0.025 120.266 120.200 0.069 0.000 2.077 27 E HA -0.153 4.383 4.350 0.309 0.000 0.193 27 E C 2.137 178.749 176.600 0.020 0.000 0.989 27 E CA 1.062 57.508 56.400 0.075 0.000 0.800 27 E CB -0.253 29.527 29.700 0.133 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 0.930 123.749 122.820 -0.002 0.000 1.940 28 A HA -0.185 4.321 4.320 0.309 0.000 0.219 28 A C 2.180 179.680 177.584 -0.140 0.000 1.176 28 A CA 1.240 53.240 52.037 -0.061 0.000 0.631 28 A CB -0.630 18.332 19.000 -0.065 0.000 0.814 28 A HN 0.312 nan 8.150 nan 0.000 0.446 29 L N -1.209 119.900 121.223 -0.191 0.000 2.027 29 L HA -0.174 4.352 4.340 0.309 0.000 0.206 29 L C 2.692 179.264 176.870 -0.497 0.000 1.074 29 L CA 1.708 56.271 54.840 -0.462 0.000 0.745 29 L CB -0.496 41.343 42.059 -0.366 0.000 0.898 29 L HN 0.534 nan 8.230 nan 0.000 0.433 30 E N 0.275 120.401 120.200 -0.123 0.000 2.070 30 E HA -0.271 4.264 4.350 0.309 0.000 0.197 30 E C 2.362 178.981 176.600 0.032 0.000 1.004 30 E CA 1.414 57.853 56.400 0.065 0.000 0.805 30 E CB 0.073 29.842 29.700 0.114 0.000 0.744 30 E HN 0.339 nan 8.360 nan 0.000 0.451 31 R N -0.378 120.114 120.500 -0.014 0.000 2.091 31 R HA -0.135 4.391 4.340 0.309 0.000 0.238 31 R C 2.718 179.026 176.300 0.013 0.000 1.136 31 R CA 1.971 58.066 56.100 -0.007 0.000 0.959 31 R CB -0.545 29.744 30.300 -0.018 0.000 0.856 31 R HN 0.371 nan 8.270 nan 0.000 0.437 32 T N -1.281 113.244 114.554 -0.048 0.000 2.777 32 T HA -0.090 4.446 4.350 0.309 0.000 0.266 32 T C 1.685 176.448 174.700 0.106 0.000 1.040 32 T CA 0.942 63.071 62.100 0.048 0.000 1.141 32 T CB -0.307 68.510 68.868 -0.084 0.000 0.868 32 T HN -0.001 nan 8.240 nan 0.000 0.444 33 F N 1.037 121.035 119.950 0.080 0.000 2.186 33 F HA 0.110 4.821 4.527 0.306 0.000 0.299 33 F C 3.076 178.893 175.800 0.027 0.000 1.090 33 F CA -0.639 57.394 58.000 0.055 0.000 1.307 33 F CB -1.483 37.522 39.000 0.008 0.000 1.019 33 F HN 0.347 nan 8.300 nan 0.000 0.489 34 C N -0.756 118.652 119.300 0.180 0.000 2.473 34 C HA -0.127 4.518 4.460 0.309 0.000 0.279 34 C C 3.118 178.072 174.990 -0.060 0.000 1.250 34 C CA 1.696 60.745 59.018 0.052 0.000 1.713 34 C CB -1.129 26.625 27.740 0.022 0.000 2.066 34 C HN 0.399 nan 8.230 nan 0.000 0.474 35 S N -0.588 115.027 115.700 -0.142 0.000 2.383 35 S HA 0.076 4.731 4.470 0.309 0.000 0.227 35 S C 0.270 174.391 174.600 -0.798 0.000 1.026 35 S CA 0.999 58.911 58.200 -0.479 0.000 0.981 35 S CB -0.247 62.616 63.200 -0.561 0.000 0.818 35 S HN 0.609 nan 8.310 nan 0.000 0.472 36 F N 0.689 120.579 119.950 -0.100 0.000 2.550 36 F HA 0.383 5.097 4.527 0.311 0.000 0.348 36 F C -2.245 173.557 175.800 0.005 0.000 1.219 36 F CA -2.241 55.640 58.000 -0.198 0.000 1.203 36 F CB 1.258 39.953 39.000 -0.509 0.000 1.436 36 F HN -0.034 nan 8.300 nan 0.000 0.541 37 P HA -0.147 nan 4.420 nan 0.000 0.223 37 P C 1.660 179.074 177.300 0.189 0.000 1.144 37 P CA 1.404 64.591 63.100 0.145 0.000 0.783 37 P CB -0.176 31.562 31.700 0.063 0.000 0.771 38 T N -4.088 110.599 114.554 0.223 0.000 3.023 38 T HA -0.105 4.431 4.350 0.309 0.000 0.266 38 T C 1.689 176.595 174.700 0.343 0.000 1.093 38 T CA 1.606 63.851 62.100 0.242 0.000 1.129 38 T CB -1.711 67.311 68.868 0.257 0.000 0.899 38 T HN 0.215 nan 8.240 nan 0.000 0.491 39 T N 0.446 115.268 114.554 0.446 0.000 2.977 39 T HA -0.023 4.513 4.350 0.309 0.000 0.271 39 T C 1.757 176.838 174.700 0.636 0.000 1.105 39 T CA 0.800 63.239 62.100 0.565 0.000 1.116 39 T CB -0.522 68.663 68.868 0.528 0.000 0.878 39 T HN 0.462 nan 8.240 nan 0.000 0.509 40 K N 1.179 121.828 120.400 0.415 0.000 2.365 40 K HA -0.026 4.480 4.320 0.309 0.000 0.199 40 K C 2.686 179.378 176.600 0.153 0.000 1.045 40 K CA 1.403 57.805 56.287 0.192 0.000 0.962 40 K CB -0.395 32.097 32.500 -0.014 0.000 0.759 40 K HN 0.684 nan 8.250 nan 0.000 0.469 41 T N -1.416 113.203 114.554 0.107 0.000 2.881 41 T HA -0.178 4.357 4.350 0.309 0.000 0.270 41 T C 1.611 176.182 174.700 -0.217 0.000 1.068 41 T CA 1.006 63.053 62.100 -0.088 0.000 1.131 41 T CB -0.382 68.367 68.868 -0.198 0.000 0.871 41 T HN 0.208 nan 8.240 nan 0.000 0.479 42 Y N 0.030 120.321 120.300 -0.016 0.000 2.544 42 Y HA 0.385 5.136 4.550 0.336 0.000 0.286 42 Y C 0.631 176.257 175.900 -0.457 0.000 1.141 42 Y CA -0.509 57.444 58.100 -0.245 0.000 1.299 42 Y CB -0.059 38.181 38.460 -0.366 0.000 1.030 42 Y HN 0.237 nan 8.280 nan 0.000 0.543 43 F N 0.226 120.181 119.950 0.008 0.000 2.798 43 F HA 0.346 5.011 4.527 0.231 0.000 0.333 43 F C -1.990 173.795 175.800 -0.026 0.000 1.324 43 F CA -2.222 55.668 58.000 -0.183 0.000 1.183 43 F CB 0.481 39.108 39.000 -0.622 0.000 1.132 43 F HN -0.066 nan 8.300 nan 0.000 0.521 44 P HA -0.103 nan 4.420 nan 0.000 0.231 44 P C 1.165 178.618 177.300 0.254 0.000 1.168 44 P CA 1.165 64.374 63.100 0.181 0.000 0.779 44 P CB -0.131 31.629 31.700 0.101 0.000 0.844 45 H N -2.849 116.322 119.070 0.167 0.000 2.539 45 H HA 0.207 4.942 4.556 0.298 0.000 0.269 45 H C -0.162 175.337 175.328 0.286 0.000 0.980 45 H CA -0.695 55.464 56.048 0.186 0.000 1.152 45 H CB -0.824 29.039 29.762 0.168 0.000 1.407 45 H HN 0.000 nan 8.280 nan 0.000 0.564 46 F N 2.484 122.266 119.950 -0.281 0.000 2.394 46 F HA 0.171 4.886 4.527 0.314 0.000 0.340 46 F C 0.561 176.281 175.800 -0.133 0.000 1.105 46 F CA -1.426 56.431 58.000 -0.239 0.000 1.124 46 F CB 1.107 39.964 39.000 -0.239 0.000 1.145 46 F HN 0.021 nan 8.300 nan 0.000 0.505 47 D N 3.935 124.320 120.400 -0.026 0.000 2.363 47 D HA 0.046 4.872 4.640 0.309 0.000 0.263 47 D C 0.430 176.728 176.300 -0.004 0.000 1.258 47 D CA 0.527 54.512 54.000 -0.026 0.000 0.907 47 D CB 0.397 41.160 40.800 -0.063 0.000 1.107 47 D HN 0.547 nan 8.370 nan 0.000 0.495 48 L N 2.707 123.914 121.223 -0.026 0.000 2.607 48 L HA 0.074 4.599 4.340 0.309 0.000 0.228 48 L C 1.171 178.026 176.870 -0.024 0.000 1.123 48 L CA -0.255 54.533 54.840 -0.086 0.000 0.890 48 L CB -0.283 41.614 42.059 -0.269 0.000 1.103 48 L HN 0.389 nan 8.230 nan 0.000 0.468 49 S N -0.984 114.716 115.700 -0.000 0.000 2.560 49 S HA -0.129 4.527 4.470 0.309 0.000 0.276 49 S C 0.182 174.824 174.600 0.070 0.000 1.350 49 S CA -0.306 57.915 58.200 0.035 0.000 1.024 49 S CB 0.224 63.437 63.200 0.021 0.000 0.864 49 S HN 0.353 nan 8.310 nan 0.000 0.536 50 H N 1.145 120.226 119.070 0.018 0.000 2.964 50 H HA 0.389 5.130 4.556 0.308 0.000 0.328 50 H C 1.574 176.917 175.328 0.026 0.000 1.030 50 H CA 1.261 57.326 56.048 0.029 0.000 1.445 50 H CB -0.192 29.584 29.762 0.022 0.000 1.449 50 H HN 1.294 nan 8.280 nan 0.000 0.581 51 G N 3.386 111.849 108.800 -0.562 0.000 2.162 51 G HA2 -0.325 3.820 3.960 0.309 0.000 0.260 51 G HA3 -0.325 3.820 3.960 0.309 0.000 0.260 51 G C 0.431 175.223 174.900 -0.180 0.000 0.976 51 G CA 0.583 45.408 45.100 -0.458 0.000 0.655 51 G HN 1.134 nan 8.290 nan 0.000 0.533 52 S N -0.164 115.478 115.700 -0.098 0.000 2.560 52 S HA 0.592 5.247 4.470 0.309 0.000 0.284 52 S C 1.791 176.365 174.600 -0.044 0.000 1.327 52 S CA 0.588 58.754 58.200 -0.056 0.000 1.055 52 S CB 1.588 64.770 63.200 -0.031 0.000 0.868 52 S HN 1.754 nan 8.310 nan 0.000 0.506 53 A N 2.682 125.469 122.820 -0.055 0.000 1.969 53 A HA -0.072 4.433 4.320 0.309 0.000 0.218 53 A C 2.282 179.832 177.584 -0.057 0.000 1.169 53 A CA 1.534 53.541 52.037 -0.049 0.000 0.635 53 A CB -0.923 18.045 19.000 -0.053 0.000 0.810 53 A HN 0.969 nan 8.150 nan 0.000 0.445 54 Q N -0.407 119.325 119.800 -0.113 0.000 2.079 54 Q HA -0.108 4.417 4.340 0.309 0.000 0.200 54 Q C 1.959 177.935 176.000 -0.040 0.000 0.974 54 Q CA 1.724 57.387 55.803 -0.234 0.000 0.840 54 Q CB -0.138 28.297 28.738 -0.505 0.000 0.898 54 Q HN 0.465 nan 8.270 nan 0.000 0.430 55 V N 0.910 120.881 119.914 0.094 0.000 2.358 55 V HA -0.247 4.058 4.120 0.309 0.000 0.246 55 V C 2.064 178.268 176.094 0.184 0.000 1.047 55 V CA 1.806 64.257 62.300 0.252 0.000 1.035 55 V CB -0.443 31.518 31.823 0.230 0.000 0.658 55 V HN 0.297 nan 8.190 nan 0.000 0.452 56 K N 0.457 120.912 120.400 0.091 0.000 2.032 56 K HA -0.160 4.345 4.320 0.309 0.000 0.209 56 K C 2.341 178.980 176.600 0.066 0.000 1.048 56 K CA 1.585 57.907 56.287 0.059 0.000 0.927 56 K CB -0.463 32.048 32.500 0.018 0.000 0.712 56 K HN 0.469 nan 8.250 nan 0.000 0.441 57 A N 0.819 123.681 122.820 0.069 0.000 1.902 57 A HA -0.229 4.277 4.320 0.309 0.000 0.217 57 A C 1.953 179.623 177.584 0.143 0.000 1.181 57 A CA 1.862 53.945 52.037 0.077 0.000 0.623 57 A CB -0.731 18.298 19.000 0.049 0.000 0.818 57 A HN 0.380 nan 8.150 nan 0.000 0.443 58 H N -0.466 118.688 119.070 0.140 0.000 2.389 58 H HA 0.038 4.751 4.556 0.260 0.000 0.299 58 H C 2.154 177.570 175.328 0.146 0.000 1.081 58 H CA 1.556 57.735 56.048 0.219 0.000 1.345 58 H CB -0.513 29.504 29.762 0.424 0.000 1.393 58 H HN 0.344 nan 8.280 nan 0.000 0.520 59 G N -0.238 108.604 108.800 0.069 0.000 2.442 59 G HA2 -0.358 3.787 3.960 0.309 0.000 0.219 59 G HA3 -0.358 3.787 3.960 0.309 0.000 0.219 59 G C 1.700 176.587 174.900 -0.022 0.000 1.141 59 G CA 1.029 46.126 45.100 -0.004 0.000 0.763 59 G HN 0.434 nan 8.290 nan 0.000 0.554 60 Q N 0.597 120.397 119.800 -0.000 0.000 2.046 60 Q HA 0.001 4.526 4.340 0.309 0.000 0.200 60 Q C 2.496 178.500 176.000 0.006 0.000 0.975 60 Q CA 1.715 57.522 55.803 0.006 0.000 0.836 60 Q CB -0.265 28.482 28.738 0.014 0.000 0.896 60 Q HN 0.470 nan 8.270 nan 0.000 0.428 61 K N -0.797 119.592 120.400 -0.017 0.000 2.103 61 K HA -0.125 4.380 4.320 0.309 0.000 0.207 61 K C 1.990 178.562 176.600 -0.046 0.000 1.048 61 K CA 1.489 57.765 56.287 -0.018 0.000 0.930 61 K CB -0.196 32.303 32.500 -0.001 0.000 0.716 61 K HN 0.084 nan 8.250 nan 0.000 0.444 62 V N 1.104 120.932 119.914 -0.143 0.000 2.427 62 V HA -0.226 4.079 4.120 0.309 0.000 0.248 62 V C 2.241 178.365 176.094 0.049 0.000 1.051 62 V CA 2.007 64.258 62.300 -0.081 0.000 1.048 62 V CB -0.497 31.244 31.823 -0.137 0.000 0.666 62 V HN 0.368 nan 8.190 nan 0.000 0.456 63 A N -0.579 122.294 122.820 0.089 0.000 2.014 63 A HA -0.157 4.349 4.320 0.309 0.000 0.218 63 A C 1.936 179.675 177.584 0.258 0.000 1.163 63 A CA 1.505 53.678 52.037 0.226 0.000 0.652 63 A CB -0.367 18.734 19.000 0.168 0.000 0.808 63 A HN 0.527 nan 8.150 nan 0.000 0.449 64 D N 0.214 120.706 120.400 0.153 0.000 2.162 64 D HA 0.029 4.855 4.640 0.309 0.000 0.203 64 D C 2.211 178.592 176.300 0.134 0.000 0.967 64 D CA 1.314 55.400 54.000 0.144 0.000 0.840 64 D CB -0.320 40.536 40.800 0.094 0.000 0.972 64 D HN 0.401 nan 8.370 nan 0.000 0.482 65 A N 0.832 123.715 122.820 0.105 0.000 1.898 65 A HA -0.089 4.417 4.320 0.309 0.000 0.216 65 A C 2.357 179.987 177.584 0.077 0.000 1.181 65 A CA 0.798 52.882 52.037 0.079 0.000 0.620 65 A CB -0.719 18.318 19.000 0.062 0.000 0.819 65 A HN 0.177 nan 8.150 nan 0.000 0.442 66 L N -0.825 120.457 121.223 0.099 0.000 2.093 66 L HA -0.133 4.393 4.340 0.309 0.000 0.208 66 L C 2.695 179.515 176.870 -0.082 0.000 1.085 66 L CA 1.624 56.490 54.840 0.043 0.000 0.755 66 L CB -0.763 41.358 42.059 0.104 0.000 0.904 66 L HN 0.321 nan 8.230 nan 0.000 0.435 67 T N -1.230 113.381 114.554 0.095 0.000 2.821 67 T HA -0.257 4.278 4.350 0.309 0.000 0.267 67 T C 1.839 176.578 174.700 0.066 0.000 1.046 67 T CA 1.283 63.452 62.100 0.115 0.000 1.139 67 T CB -0.075 69.033 68.868 0.399 0.000 0.871 67 T HN 0.350 nan 8.240 nan 0.000 0.454 68 Q N 0.257 120.126 119.800 0.116 0.000 2.245 68 Q HA 0.082 4.607 4.340 0.309 0.000 0.201 68 Q C 2.383 178.528 176.000 0.242 0.000 0.955 68 Q CA 0.901 56.813 55.803 0.182 0.000 0.870 68 Q CB -0.181 28.639 28.738 0.137 0.000 0.945 68 Q HN 0.528 nan 8.270 nan 0.000 0.461 69 A N -0.088 122.817 122.820 0.142 0.000 1.930 69 A HA -0.106 4.400 4.320 0.309 0.000 0.217 69 A C 2.104 179.791 177.584 0.172 0.000 1.175 69 A CA 1.307 53.457 52.037 0.189 0.000 0.627 69 A CB -0.524 18.586 19.000 0.184 0.000 0.815 69 A HN 0.290 nan 8.150 nan 0.000 0.443 70 V N -0.340 119.554 119.914 -0.033 0.000 2.490 70 V HA -0.210 4.095 4.120 0.309 0.000 0.250 70 V C 2.855 178.862 176.094 -0.144 0.000 1.061 70 V CA 1.793 63.941 62.300 -0.254 0.000 1.064 70 V CB -0.997 30.541 31.823 -0.474 0.000 0.670 70 V HN 0.599 nan 8.190 nan 0.000 0.461 71 A N -0.817 121.949 122.820 -0.091 0.000 2.072 71 A HA -0.053 4.452 4.320 0.309 0.000 0.216 71 A C 1.355 178.669 177.584 -0.451 0.000 1.156 71 A CA 0.856 52.735 52.037 -0.262 0.000 0.701 71 A CB -0.385 18.424 19.000 -0.318 0.000 0.816 71 A HN 0.719 nan 8.150 nan 0.000 0.458 72 H N -1.602 117.464 119.070 -0.007 0.000 2.505 72 H HA 0.386 5.128 4.556 0.310 0.000 0.260 72 H C 1.005 176.342 175.328 0.015 0.000 1.168 72 H CA -0.284 55.766 56.048 0.004 0.000 0.945 72 H CB -0.061 29.707 29.762 0.010 0.000 1.800 72 H HN 0.301 nan 8.280 nan 0.000 0.586 73 M N -0.034 119.606 119.600 0.067 0.000 2.358 73 M HA -0.124 4.541 4.480 0.309 0.000 0.264 73 M C 0.649 176.982 176.300 0.055 0.000 1.064 73 M CA 1.350 56.693 55.300 0.072 0.000 1.093 73 M CB 0.209 32.810 32.600 0.002 0.000 1.401 73 M HN 0.317 nan 8.290 nan 0.000 0.440 74 D N -0.383 120.040 120.400 0.039 0.000 2.350 74 D HA 0.012 4.837 4.640 0.309 0.000 0.213 74 D C -0.047 176.277 176.300 0.040 0.000 1.031 74 D CA 0.793 54.810 54.000 0.028 0.000 0.861 74 D CB 0.265 41.071 40.800 0.010 0.000 0.926 74 D HN 0.180 nan 8.370 nan 0.000 0.520 75 D N 0.261 120.702 120.400 0.067 0.000 2.846 75 D HA 0.063 4.888 4.640 0.309 0.000 0.279 75 D C 1.016 177.350 176.300 0.058 0.000 1.222 75 D CA -0.301 53.733 54.000 0.058 0.000 0.769 75 D CB 0.184 41.022 40.800 0.062 0.000 1.299 75 D HN -0.228 nan 8.370 nan 0.000 0.537 76 L N 1.637 122.886 121.223 0.043 0.000 2.017 76 L HA 0.085 4.610 4.340 0.309 0.000 0.208 76 L C -0.711 176.151 176.870 -0.013 0.000 1.073 76 L CA 1.711 56.564 54.840 0.022 0.000 0.745 76 L CB -1.282 40.783 42.059 0.011 0.000 0.894 76 L HN 0.267 nan 8.230 nan 0.000 0.432 77 P HA -0.115 nan 4.420 nan 0.000 0.216 77 P C 1.607 178.891 177.300 -0.027 0.000 1.150 77 P CA 1.533 64.617 63.100 -0.025 0.000 0.837 77 P CB -0.016 31.672 31.700 -0.020 0.000 0.786 78 T N -1.089 113.451 114.554 -0.024 0.000 2.894 78 T HA 0.029 4.565 4.350 0.309 0.000 0.258 78 T C 1.888 176.547 174.700 -0.068 0.000 1.043 78 T CA 1.248 63.328 62.100 -0.033 0.000 1.141 78 T CB -0.793 68.065 68.868 -0.017 0.000 0.873 78 T HN 0.001 nan 8.240 nan 0.000 0.449 79 A N 1.484 124.242 122.820 -0.103 0.000 1.972 79 A HA 0.029 4.534 4.320 0.309 0.000 0.219 79 A C 1.963 179.465 177.584 -0.136 0.000 1.169 79 A CA 1.139 53.043 52.037 -0.221 0.000 0.635 79 A CB -0.339 18.455 19.000 -0.344 0.000 0.810 79 A HN 0.344 nan 8.150 nan 0.000 0.446 80 M N 0.529 120.086 119.600 -0.072 0.000 2.419 80 M HA 0.049 4.714 4.480 0.309 0.000 0.252 80 M C 1.826 178.116 176.300 -0.016 0.000 1.143 80 M CA 0.920 56.197 55.300 -0.039 0.000 0.985 80 M CB -0.789 31.786 32.600 -0.040 0.000 1.489 80 M HN 0.594 nan 8.290 nan 0.000 0.484 81 S N 1.364 117.050 115.700 -0.024 0.000 2.372 81 S HA -0.200 4.455 4.470 0.309 0.000 0.227 81 S C 2.055 176.661 174.600 0.010 0.000 1.044 81 S CA 1.601 59.794 58.200 -0.011 0.000 1.050 81 S CB -0.622 62.566 63.200 -0.020 0.000 0.901 81 S HN 0.499 nan 8.310 nan 0.000 0.447 82 A N 1.722 124.550 122.820 0.014 0.000 1.930 82 A HA 0.187 4.693 4.320 0.309 0.000 0.217 82 A C 2.346 179.974 177.584 0.072 0.000 1.175 82 A CA 1.364 53.420 52.037 0.032 0.000 0.627 82 A CB -0.743 18.273 19.000 0.028 0.000 0.815 82 A HN 0.543 nan 8.150 nan 0.000 0.443 83 L N -0.659 120.622 121.223 0.097 0.000 2.179 83 L HA -0.086 4.440 4.340 0.309 0.000 0.208 83 L C 2.756 179.785 176.870 0.264 0.000 1.096 83 L CA 1.004 55.967 54.840 0.205 0.000 0.779 83 L CB -0.336 41.839 42.059 0.192 0.000 0.922 83 L HN 0.303 nan 8.230 nan 0.000 0.443 84 S N -0.048 115.723 115.700 0.118 0.000 2.359 84 S HA -0.255 4.401 4.470 0.309 0.000 0.224 84 S C 1.595 176.265 174.600 0.116 0.000 1.035 84 S CA 1.873 60.122 58.200 0.081 0.000 1.018 84 S CB -0.299 62.912 63.200 0.018 0.000 0.876 84 S HN 0.477 nan 8.310 nan 0.000 0.448 85 D N 0.828 121.283 120.400 0.092 0.000 2.117 85 D HA -0.090 4.736 4.640 0.309 0.000 0.197 85 D C 1.893 178.273 176.300 0.133 0.000 0.987 85 D CA 0.639 54.697 54.000 0.097 0.000 0.829 85 D CB -0.252 40.565 40.800 0.028 0.000 0.961 85 D HN 0.194 nan 8.370 nan 0.000 0.460 86 L N -0.130 121.155 121.223 0.103 0.000 1.989 86 L HA -0.149 4.376 4.340 0.309 0.000 0.211 86 L C 1.900 178.761 176.870 -0.014 0.000 1.071 86 L CA 2.047 56.904 54.840 0.028 0.000 0.749 86 L CB -0.774 41.269 42.059 -0.027 0.000 0.890 86 L HN 0.164 nan 8.230 nan 0.000 0.431 87 H N -1.266 117.856 119.070 0.087 0.000 2.415 87 H HA 0.229 4.848 4.556 0.105 0.000 0.297 87 H C 1.945 177.305 175.328 0.053 0.000 1.048 87 H CA 1.145 57.245 56.048 0.087 0.000 1.365 87 H CB -0.114 29.754 29.762 0.176 0.000 1.421 87 H HN 0.469 nan 8.280 nan 0.000 0.533 88 A N -1.161 121.762 122.820 0.171 0.000 2.115 88 A HA 0.043 4.548 4.320 0.309 0.000 0.211 88 A C 1.509 179.250 177.584 0.262 0.000 1.169 88 A CA 0.398 52.517 52.037 0.137 0.000 0.787 88 A CB -0.061 18.989 19.000 0.083 0.000 0.858 88 A HN 0.460 nan 8.150 nan 0.000 0.474 89 Y N -0.786 119.583 120.300 0.114 0.000 2.664 89 Y HA 0.234 4.966 4.550 0.302 0.000 0.278 89 Y C 2.145 178.087 175.900 0.070 0.000 1.130 89 Y CA 1.197 59.354 58.100 0.096 0.000 1.260 89 Y CB 0.347 38.843 38.460 0.061 0.000 1.369 89 Y HN 0.159 nan 8.280 nan 0.000 0.499 90 K N 0.019 120.555 120.400 0.228 0.000 2.044 90 K HA 0.018 4.524 4.320 0.309 0.000 0.204 90 K C 1.568 178.197 176.600 0.049 0.000 1.045 90 K CA 1.357 57.723 56.287 0.131 0.000 0.951 90 K CB -0.096 32.464 32.500 0.100 0.000 0.738 90 K HN 0.321 nan 8.250 nan 0.000 0.443 91 L N 0.271 121.515 121.223 0.035 0.000 2.249 91 L HA 0.140 4.666 4.340 0.309 0.000 0.207 91 L C 0.069 177.010 176.870 0.119 0.000 1.090 91 L CA 0.057 54.914 54.840 0.029 0.000 0.802 91 L CB 0.031 42.048 42.059 -0.070 0.000 0.947 91 L HN 0.132 nan 8.230 nan 0.000 0.453 92 R N -0.008 120.579 120.500 0.146 0.000 3.127 92 R HA -0.128 4.397 4.340 0.309 0.000 0.247 92 R C -0.892 175.553 176.300 0.241 0.000 0.896 92 R CA 0.030 56.297 56.100 0.277 0.000 0.624 92 R CB -2.272 28.244 30.300 0.359 0.000 1.154 92 R HN -0.002 nan 8.270 nan 0.000 0.474 93 V N 1.389 121.318 119.914 0.024 0.000 2.470 93 V HA 0.038 4.344 4.120 0.309 0.000 0.276 93 V C 1.134 177.164 176.094 -0.106 0.000 1.040 93 V CA -0.377 61.789 62.300 -0.224 0.000 1.008 93 V CB 1.205 32.850 31.823 -0.296 0.000 0.990 93 V HN 0.366 nan 8.190 nan 0.000 0.477 94 D N 6.939 127.347 120.400 0.014 0.000 2.450 94 D HA 0.043 4.869 4.640 0.309 0.000 0.247 94 D C -1.478 174.808 176.300 -0.023 0.000 1.162 94 D CA -1.233 52.781 54.000 0.024 0.000 0.879 94 D CB 1.898 42.794 40.800 0.161 0.000 1.163 94 D HN 0.258 nan 8.370 nan 0.000 0.472 95 P HA -0.189 nan 4.420 nan 0.000 0.218 95 P C 1.461 178.709 177.300 -0.087 0.000 1.147 95 P CA 0.741 63.792 63.100 -0.081 0.000 0.827 95 P CB 0.250 31.844 31.700 -0.177 0.000 0.778 96 V N -0.240 119.566 119.914 -0.181 0.000 2.490 96 V HA -0.246 4.060 4.120 0.309 0.000 0.250 96 V C 2.066 177.638 176.094 -0.871 0.000 1.061 96 V CA 1.782 63.815 62.300 -0.445 0.000 1.064 96 V CB -1.250 30.349 31.823 -0.374 0.000 0.670 96 V HN 0.230 nan 8.190 nan 0.000 0.461 97 N N 0.115 118.502 118.700 -0.521 0.000 2.244 97 N HA -0.101 4.824 4.740 0.309 0.000 0.183 97 N C 1.743 176.987 175.510 -0.442 0.000 1.016 97 N CA 1.465 54.222 53.050 -0.487 0.000 0.866 97 N CB -0.302 38.015 38.487 -0.282 0.000 0.980 97 N HN 0.520 nan 8.380 nan 0.000 0.430 98 F N 1.662 121.394 119.950 -0.364 0.000 2.259 98 F HA 0.004 4.712 4.527 0.302 0.000 0.298 98 F C 2.303 177.952 175.800 -0.251 0.000 1.088 98 F CA 0.712 58.550 58.000 -0.271 0.000 1.358 98 F CB 0.039 38.887 39.000 -0.254 0.000 1.040 98 F HN -0.091 nan 8.300 nan 0.000 0.505 99 K N -0.177 120.122 120.400 -0.169 0.000 2.026 99 K HA -0.148 4.357 4.320 0.309 0.000 0.208 99 K C 1.788 178.334 176.600 -0.091 0.000 1.048 99 K CA 1.527 57.722 56.287 -0.153 0.000 0.929 99 K CB -0.436 31.924 32.500 -0.234 0.000 0.713 99 K HN 0.066 nan 8.250 nan 0.000 0.439 100 F N 0.901 120.673 119.950 -0.297 0.000 2.095 100 F HA -0.174 4.536 4.527 0.305 0.000 0.298 100 F C 2.160 177.837 175.800 -0.205 0.000 1.104 100 F CA 0.658 58.334 58.000 -0.540 0.000 1.232 100 F CB -1.087 37.424 39.000 -0.816 0.000 0.987 100 F HN -0.014 nan 8.300 nan 0.000 0.475 101 L N -0.331 120.889 121.223 -0.006 0.000 2.027 101 L HA -0.140 4.385 4.340 0.309 0.000 0.206 101 L C 2.421 179.231 176.870 -0.099 0.000 1.074 101 L CA 1.675 56.465 54.840 -0.083 0.000 0.745 101 L CB -1.260 40.678 42.059 -0.200 0.000 0.898 101 L HN 0.000 nan 8.230 nan 0.000 0.433 102 S N -1.378 114.279 115.700 -0.072 0.000 2.370 102 S HA -0.277 4.378 4.470 0.309 0.000 0.226 102 S C 1.959 176.615 174.600 0.092 0.000 1.033 102 S CA 1.490 59.649 58.200 -0.068 0.000 1.011 102 S CB -0.547 62.707 63.200 0.090 0.000 0.852 102 S HN 0.755 nan 8.310 nan 0.000 0.457 103 H N 0.397 119.515 119.070 0.080 0.000 2.321 103 H HA -0.055 4.685 4.556 0.307 0.000 0.300 103 H C 2.113 177.511 175.328 0.117 0.000 1.087 103 H CA 1.853 57.989 56.048 0.147 0.000 1.319 103 H CB -0.729 29.136 29.762 0.171 0.000 1.379 103 H HN 0.373 nan 8.280 nan 0.000 0.501 104 C N 0.020 119.318 119.300 -0.004 0.000 2.432 104 C HA -0.024 4.622 4.460 0.309 0.000 0.280 104 C C 2.711 177.630 174.990 -0.118 0.000 1.353 104 C CA 0.289 59.254 59.018 -0.088 0.000 1.766 104 C CB -1.122 26.632 27.740 0.023 0.000 1.924 104 C HN 0.517 nan 8.230 nan 0.000 0.509 105 L N 0.408 121.558 121.223 -0.121 0.000 2.046 105 L HA -0.083 4.443 4.340 0.309 0.000 0.208 105 L C 2.351 179.241 176.870 0.034 0.000 1.077 105 L CA 1.717 56.488 54.840 -0.114 0.000 0.747 105 L CB -0.981 40.806 42.059 -0.452 0.000 0.896 105 L HN 0.322 nan 8.230 nan 0.000 0.432 106 L N -2.139 119.136 121.223 0.087 0.000 2.027 106 L HA -0.187 4.338 4.340 0.309 0.000 0.206 106 L C 2.428 179.135 176.870 -0.272 0.000 1.074 106 L CA 0.655 55.559 54.840 0.106 0.000 0.745 106 L CB -0.558 41.652 42.059 0.252 0.000 0.898 106 L HN 0.035 nan 8.230 nan 0.000 0.433 107 V N -0.409 119.325 119.914 -0.301 0.000 2.332 107 V HA -0.306 3.999 4.120 0.309 0.000 0.248 107 V C 2.568 178.478 176.094 -0.308 0.000 1.055 107 V CA 2.395 64.489 62.300 -0.343 0.000 1.038 107 V CB -0.781 30.846 31.823 -0.327 0.000 0.651 107 V HN 0.496 nan 8.190 nan 0.000 0.450 108 T N 0.333 114.757 114.554 -0.217 0.000 2.708 108 T HA -0.146 4.389 4.350 0.309 0.000 0.266 108 T C 1.876 176.429 174.700 -0.245 0.000 1.037 108 T CA 1.569 63.572 62.100 -0.162 0.000 1.146 108 T CB -0.305 68.511 68.868 -0.086 0.000 0.865 108 T HN 0.305 nan 8.240 nan 0.000 0.435 109 L N 0.582 121.634 121.223 -0.286 0.000 2.141 109 L HA -0.035 4.490 4.340 0.309 0.000 0.209 109 L C 2.927 179.556 176.870 -0.402 0.000 1.094 109 L CA 1.054 55.720 54.840 -0.290 0.000 0.763 109 L CB -0.534 41.473 42.059 -0.087 0.000 0.908 109 L HN 0.248 nan 8.230 nan 0.000 0.437 110 A N -1.375 120.991 122.820 -0.757 0.000 2.014 110 A HA -0.156 4.350 4.320 0.309 0.000 0.218 110 A C 2.336 179.681 177.584 -0.398 0.000 1.163 110 A CA 1.163 52.702 52.037 -0.830 0.000 0.652 110 A CB -0.882 17.390 19.000 -1.214 0.000 0.808 110 A HN 0.505 nan 8.150 nan 0.000 0.449 111 C N -1.496 117.578 119.300 -0.377 0.000 2.440 111 C HA -0.033 4.613 4.460 0.309 0.000 0.278 111 C C 2.411 177.135 174.990 -0.444 0.000 1.295 111 C CA 0.973 59.762 59.018 -0.381 0.000 1.738 111 C CB -1.229 26.250 27.740 -0.435 0.000 1.987 111 C HN 0.661 nan 8.230 nan 0.000 0.492 112 H N -2.239 116.602 119.070 -0.382 0.000 2.639 112 H HA 0.113 4.855 4.556 0.310 0.000 0.267 112 H C 0.053 174.976 175.328 -0.674 0.000 0.958 112 H CA 0.829 56.572 56.048 -0.508 0.000 1.221 112 H CB 0.198 29.542 29.762 -0.697 0.000 1.446 112 H HN 0.584 nan 8.280 nan 0.000 0.512 113 H N 0.433 119.458 119.070 -0.075 0.000 2.511 113 H HA 0.132 4.873 4.556 0.308 0.000 0.228 113 H C -1.711 173.630 175.328 0.022 0.000 1.424 113 H CA -1.361 54.679 56.048 -0.013 0.000 1.321 113 H CB 1.147 30.916 29.762 0.011 0.000 1.720 113 H HN 0.155 nan 8.280 nan 0.000 0.512 114 P HA -0.221 nan 4.420 nan 0.000 0.216 114 P C 1.547 178.930 177.300 0.138 0.000 1.150 114 P CA 1.497 64.647 63.100 0.085 0.000 0.837 114 P CB 0.396 32.107 31.700 0.017 0.000 0.786 115 A N 0.184 123.073 122.820 0.116 0.000 1.898 115 A HA -0.178 4.328 4.320 0.309 0.000 0.216 115 A C 2.156 179.812 177.584 0.120 0.000 1.181 115 A CA 1.704 53.803 52.037 0.103 0.000 0.620 115 A CB -1.172 17.879 19.000 0.084 0.000 0.819 115 A HN 0.107 nan 8.150 nan 0.000 0.442 116 E N -1.394 118.901 120.200 0.159 0.000 2.285 116 E HA 0.034 4.570 4.350 0.309 0.000 0.194 116 E C 0.171 176.880 176.600 0.181 0.000 0.997 116 E CA 0.114 56.599 56.400 0.141 0.000 0.845 116 E CB -0.162 29.606 29.700 0.114 0.000 0.782 116 E HN 0.513 nan 8.360 nan 0.000 0.491 117 F N 2.224 122.204 119.950 0.050 0.000 2.659 117 F HA 0.103 4.815 4.527 0.307 0.000 0.360 117 F C 0.280 176.110 175.800 0.051 0.000 1.218 117 F CA -0.415 57.607 58.000 0.037 0.000 1.317 117 F CB -0.631 38.371 39.000 0.003 0.000 1.697 117 F HN -0.215 nan 8.300 nan 0.000 0.637 118 T N 0.932 115.420 114.554 -0.109 0.000 2.874 118 T HA 0.317 4.853 4.350 0.309 0.000 0.281 118 T C -1.620 172.970 174.700 -0.183 0.000 0.994 118 T CA -1.856 60.185 62.100 -0.098 0.000 1.015 118 T CB 1.449 70.295 68.868 -0.036 0.000 1.028 118 T HN 0.083 nan 8.240 nan 0.000 0.523 119 P HA -0.061 nan 4.420 nan 0.000 0.217 119 P C 1.481 178.714 177.300 -0.111 0.000 1.148 119 P CA 1.450 64.493 63.100 -0.093 0.000 0.828 119 P CB -0.241 31.428 31.700 -0.052 0.000 0.783 120 A N -1.127 121.641 122.820 -0.086 0.000 1.970 120 A HA -0.057 4.448 4.320 0.309 0.000 0.216 120 A C 2.243 179.784 177.584 -0.073 0.000 1.170 120 A CA 1.252 53.246 52.037 -0.072 0.000 0.645 120 A CB -1.301 17.669 19.000 -0.050 0.000 0.816 120 A HN 0.045 nan 8.150 nan 0.000 0.447 121 V N -0.842 119.021 119.914 -0.085 0.000 2.535 121 V HA -0.189 4.117 4.120 0.309 0.000 0.246 121 V C 2.295 178.346 176.094 -0.071 0.000 1.045 121 V CA 1.804 64.063 62.300 -0.068 0.000 1.058 121 V CB -0.966 30.831 31.823 -0.043 0.000 0.689 121 V HN 0.842 nan 8.190 nan 0.000 0.461 122 H N 0.671 119.520 119.070 -0.369 0.000 2.289 122 H HA -0.249 4.491 4.556 0.308 0.000 0.296 122 H C 2.249 177.494 175.328 -0.139 0.000 1.091 122 H CA 1.725 57.505 56.048 -0.446 0.000 1.274 122 H CB 0.115 29.429 29.762 -0.746 0.000 1.364 122 H HN 0.415 nan 8.280 nan 0.000 0.490 123 A N 0.127 122.895 122.820 -0.087 0.000 1.902 123 A HA -0.169 4.337 4.320 0.309 0.000 0.217 123 A C 2.613 180.181 177.584 -0.027 0.000 1.181 123 A CA 1.768 53.748 52.037 -0.096 0.000 0.623 123 A CB -0.728 18.203 19.000 -0.114 0.000 0.818 123 A HN 0.522 nan 8.150 nan 0.000 0.443 124 S N 0.056 115.738 115.700 -0.031 0.000 2.356 124 S HA -0.103 4.553 4.470 0.309 0.000 0.223 124 S C 1.841 176.426 174.600 -0.025 0.000 1.032 124 S CA 1.493 59.675 58.200 -0.030 0.000 1.005 124 S CB -0.518 62.651 63.200 -0.052 0.000 0.867 124 S HN 0.497 nan 8.310 nan 0.000 0.449 125 L N 1.585 122.784 121.223 -0.039 0.000 2.046 125 L HA -0.169 4.356 4.340 0.309 0.000 0.208 125 L C 2.547 179.317 176.870 -0.167 0.000 1.077 125 L CA 1.405 56.143 54.840 -0.169 0.000 0.747 125 L CB -0.596 41.398 42.059 -0.108 0.000 0.896 125 L HN 0.379 nan 8.230 nan 0.000 0.432 126 D N 0.350 120.794 120.400 0.073 0.000 2.097 126 D HA -0.205 4.621 4.640 0.309 0.000 0.195 126 D C 2.076 178.435 176.300 0.099 0.000 0.989 126 D CA 1.229 55.328 54.000 0.165 0.000 0.827 126 D CB 0.196 41.103 40.800 0.177 0.000 0.966 126 D HN 0.259 nan 8.370 nan 0.000 0.456 127 K N -0.255 120.177 120.400 0.054 0.000 2.063 127 K HA -0.177 4.328 4.320 0.309 0.000 0.208 127 K C 2.206 178.847 176.600 0.069 0.000 1.048 127 K CA 0.907 57.222 56.287 0.046 0.000 0.928 127 K CB -0.429 32.088 32.500 0.029 0.000 0.713 127 K HN 0.190 nan 8.250 nan 0.000 0.442 128 F N 1.222 121.101 119.950 -0.119 0.000 2.075 128 F HA -0.189 4.532 4.527 0.323 0.000 0.297 128 F C 1.874 177.662 175.800 -0.020 0.000 1.113 128 F CA 1.307 59.220 58.000 -0.144 0.000 1.218 128 F CB -0.437 38.383 39.000 -0.299 0.000 0.984 128 F HN -0.126 nan 8.300 nan 0.000 0.472 129 F N 0.972 120.817 119.950 -0.174 0.000 2.171 129 F HA -0.151 4.575 4.527 0.331 0.000 0.300 129 F C 3.007 178.685 175.800 -0.203 0.000 1.090 129 F CA 1.221 59.057 58.000 -0.273 0.000 1.293 129 F CB -1.768 37.211 39.000 -0.034 0.000 1.013 129 F HN 0.181 nan 8.300 nan 0.000 0.486 130 S N -0.086 115.654 115.700 0.067 0.000 2.406 130 S HA -0.003 4.653 4.470 0.309 0.000 0.228 130 S C 2.237 176.792 174.600 -0.075 0.000 1.020 130 S CA 0.617 58.817 58.200 0.000 0.000 0.965 130 S CB -0.822 62.391 63.200 0.022 0.000 0.798 130 S HN 0.211 nan 8.310 nan 0.000 0.488 131 A N 1.626 124.397 122.820 -0.081 0.000 1.902 131 A HA 0.089 4.594 4.320 0.309 0.000 0.217 131 A C 2.389 179.880 177.584 -0.155 0.000 1.181 131 A CA 1.593 53.574 52.037 -0.094 0.000 0.623 131 A CB -1.109 17.869 19.000 -0.038 0.000 0.818 131 A HN 0.443 nan 8.150 nan 0.000 0.443 132 V N 0.811 120.578 119.914 -0.245 0.000 2.343 132 V HA -0.231 4.074 4.120 0.309 0.000 0.247 132 V C 3.018 178.972 176.094 -0.233 0.000 1.051 132 V CA 2.400 64.543 62.300 -0.261 0.000 1.036 132 V CB -0.814 30.775 31.823 -0.390 0.000 0.654 132 V HN 0.823 nan 8.190 nan 0.000 0.451 133 S N -1.070 114.497 115.700 -0.221 0.000 2.428 133 S HA -0.189 4.467 4.470 0.309 0.000 0.230 133 S C 1.933 176.239 174.600 -0.491 0.000 1.014 133 S CA 1.744 59.729 58.200 -0.359 0.000 0.957 133 S CB -0.544 62.558 63.200 -0.163 0.000 0.784 133 S HN 0.544 nan 8.310 nan 0.000 0.499 134 T N 2.452 116.828 114.554 -0.296 0.000 2.652 134 T HA -0.058 4.478 4.350 0.309 0.000 0.267 134 T C 1.856 176.412 174.700 -0.240 0.000 1.039 134 T CA 1.725 63.678 62.100 -0.245 0.000 1.153 134 T CB -0.674 68.105 68.868 -0.148 0.000 0.863 134 T HN 0.300 nan 8.240 nan 0.000 0.428 135 V N 1.535 121.331 119.914 -0.198 0.000 2.392 135 V HA -0.114 4.191 4.120 0.309 0.000 0.249 135 V C 2.433 178.412 176.094 -0.191 0.000 1.059 135 V CA 1.434 63.641 62.300 -0.155 0.000 1.051 135 V CB -0.623 31.132 31.823 -0.113 0.000 0.658 135 V HN 0.459 nan 8.190 nan 0.000 0.455 136 L N 0.519 121.563 121.223 -0.299 0.000 2.376 136 L HA -0.064 4.462 4.340 0.309 0.000 0.219 136 L C 2.079 178.728 176.870 -0.368 0.000 1.133 136 L CA 1.732 56.379 54.840 -0.323 0.000 0.816 136 L CB -0.572 41.241 42.059 -0.410 0.000 0.933 136 L HN 0.593 nan 8.230 nan 0.000 0.449 137 T N -5.251 109.014 114.554 -0.482 0.000 3.176 137 T HA 0.065 4.600 4.350 0.309 0.000 0.263 137 T C 1.645 176.214 174.700 -0.220 0.000 1.021 137 T CA 0.315 62.150 62.100 -0.441 0.000 0.905 137 T CB 0.246 68.732 68.868 -0.637 0.000 1.057 137 T HN 0.274 nan 8.240 nan 0.000 0.558 138 S N 2.811 118.434 115.700 -0.128 0.000 2.355 138 S HA -0.098 4.557 4.470 0.309 0.000 0.222 138 S C 1.829 176.452 174.600 0.038 0.000 1.031 138 S CA 0.481 58.654 58.200 -0.046 0.000 0.993 138 S CB -0.468 62.708 63.200 -0.040 0.000 0.859 138 S HN 0.567 nan 8.310 nan 0.000 0.453 139 K N 0.295 120.744 120.400 0.081 0.000 2.504 139 K HA 0.093 4.599 4.320 0.309 0.000 0.195 139 K C -0.077 176.670 176.600 0.244 0.000 1.036 139 K CA -0.084 56.299 56.287 0.160 0.000 0.984 139 K CB -0.340 32.274 32.500 0.189 0.000 0.788 139 K HN 0.503 nan 8.250 nan 0.000 0.488 140 Y N 3.338 123.662 120.300 0.041 0.000 2.805 140 Y HA -0.253 4.490 4.550 0.322 0.000 0.390 140 Y C 0.616 176.523 175.900 0.012 0.000 1.359 140 Y CA -0.026 58.078 58.100 0.007 0.000 1.748 140 Y CB -0.285 38.165 38.460 -0.016 0.000 1.211 140 Y HN 0.176 nan 8.280 nan 0.000 0.500 141 R N 0.000 120.519 120.500 0.031 0.000 2.786 141 R HA 0.000 4.525 4.340 0.309 0.000 0.208 141 R CA 0.000 56.112 56.100 0.021 0.000 0.921 141 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535