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 1s5a_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXLXNEFEKA CETLRKFXAY XLEKDXKSWT ELWDENAVFE FPYAPEGSPK DATA SEQUENCE RIEGKAAIYD YIKDYPKQIH LSSFTAPTVY RSADSNTVIA EFQCDGHVIE DATA SEQUENCE TGLPYRQSYI SVIETRDGRI VRYRDYWNPL VVKEAFGGSF LQT 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 0 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 5 E N -0.417 119.802 120.200 0.033 0.000 2.118 5 E HA -0.048 4.301 4.350 -0.002 0.000 0.195 5 E C 1.185 177.811 176.600 0.043 0.000 0.992 5 E CA 1.419 57.832 56.400 0.022 0.000 0.804 5 E CB -0.299 29.415 29.700 0.024 0.000 0.741 5 E HN 0.493 nan 8.360 nan 0.000 0.458 6 F N 1.507 121.427 119.950 -0.050 0.000 2.134 6 F HA -0.116 4.409 4.527 -0.004 0.000 0.299 6 F C 1.812 177.575 175.800 -0.061 0.000 1.097 6 F CA 1.887 59.853 58.000 -0.055 0.000 1.264 6 F CB -0.249 38.724 39.000 -0.046 0.000 1.001 6 F HN 0.066 nan 8.300 nan 0.000 0.479 7 E N 0.076 120.170 120.200 -0.177 0.000 2.106 7 E HA -0.202 4.146 4.350 -0.002 0.000 0.192 7 E C 2.106 178.560 176.600 -0.243 0.000 0.984 7 E CA 1.300 57.539 56.400 -0.269 0.000 0.806 7 E CB -0.160 29.481 29.700 -0.099 0.000 0.750 7 E HN 0.462 nan 8.360 nan 0.000 0.458 8 K N 0.558 120.862 120.400 -0.161 0.000 2.097 8 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 8 K C 2.188 178.678 176.600 -0.184 0.000 1.050 8 K CA 0.993 57.195 56.287 -0.141 0.000 0.938 8 K CB -0.061 32.384 32.500 -0.093 0.000 0.718 8 K HN 0.037 nan 8.250 nan 0.000 0.442 9 A N 0.970 123.661 122.820 -0.214 0.000 1.898 9 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 9 A C 2.363 179.770 177.584 -0.295 0.000 1.181 9 A CA 1.269 53.167 52.037 -0.231 0.000 0.620 9 A CB -0.889 18.001 19.000 -0.182 0.000 0.819 9 A HN 0.388 nan 8.150 nan 0.000 0.442 10 C N -0.876 118.173 119.300 -0.418 0.000 2.425 10 C HA -0.042 4.417 4.460 -0.002 0.000 0.277 10 C C 2.698 177.516 174.990 -0.285 0.000 1.280 10 C CA 1.389 60.163 59.018 -0.407 0.000 1.744 10 C CB -0.900 26.499 27.740 -0.569 0.000 1.989 10 C HN 0.802 nan 8.230 nan 0.000 0.491 11 E N 0.958 121.011 120.200 -0.245 0.000 2.106 11 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 11 E C 1.989 178.488 176.600 -0.168 0.000 0.984 11 E CA 1.894 58.185 56.400 -0.182 0.000 0.806 11 E CB -0.443 29.170 29.700 -0.146 0.000 0.750 11 E HN 0.494 nan 8.360 nan 0.000 0.458 12 T N 0.812 115.259 114.554 -0.178 0.000 2.821 12 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 12 T C 1.596 176.198 174.700 -0.164 0.000 1.046 12 T CA 1.093 63.095 62.100 -0.162 0.000 1.139 12 T CB -0.309 68.441 68.868 -0.197 0.000 0.871 12 T HN 0.147 nan 8.240 nan 0.000 0.454 13 L N 1.527 122.616 121.223 -0.223 0.000 2.046 13 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 13 L C 2.483 179.219 176.870 -0.223 0.000 1.077 13 L CA 1.753 56.432 54.840 -0.268 0.000 0.747 13 L CB -0.550 41.322 42.059 -0.312 0.000 0.896 13 L HN 0.058 nan 8.230 nan 0.000 0.432 14 R N -0.296 120.078 120.500 -0.211 0.000 2.083 14 R HA -0.194 4.145 4.340 -0.002 0.000 0.237 14 R C 2.253 178.448 176.300 -0.175 0.000 1.137 14 R CA 1.902 57.887 56.100 -0.192 0.000 0.951 14 R CB -0.150 30.047 30.300 -0.171 0.000 0.851 14 R HN 0.398 nan 8.270 nan 0.000 0.434 15 K N -0.386 119.907 120.400 -0.179 0.000 2.097 15 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 15 K C 1.188 177.702 176.600 -0.144 0.000 1.050 15 K CA 0.660 56.766 56.287 -0.303 0.000 0.938 15 K CB -0.283 32.077 32.500 -0.233 0.000 0.718 15 K HN 0.073 nan 8.250 nan 0.000 0.442 22 E N 1.744 122.006 120.200 0.103 0.000 2.511 22 E HA -0.014 4.335 4.350 -0.002 0.000 0.196 22 E C -0.009 176.643 176.600 0.087 0.000 1.066 22 E CA 0.124 56.590 56.400 0.110 0.000 0.871 22 E CB 0.178 29.984 29.700 0.176 0.000 0.863 22 E HN 0.222 nan 8.360 nan 0.000 0.520 23 K N 0.728 121.161 120.400 0.055 0.000 3.209 23 K HA -0.210 4.109 4.320 -0.002 0.000 0.289 23 K C -0.058 176.560 176.600 0.029 0.000 1.191 23 K CA 0.900 57.199 56.287 0.020 0.000 0.851 23 K CB -1.096 31.418 32.500 0.022 0.000 1.242 23 K HN 0.170 nan 8.250 nan 0.000 0.480 27 S N 0.930 116.508 115.700 -0.203 0.000 2.406 27 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 27 S C 1.272 175.612 174.600 -0.433 0.000 1.020 27 S CA 1.172 59.058 58.200 -0.523 0.000 0.965 27 S CB -0.174 62.330 63.200 -1.160 0.000 0.798 27 S HN 0.374 nan 8.310 nan 0.000 0.488 28 W N 2.621 123.700 121.300 -0.369 0.000 2.358 28 W HA -0.166 4.493 4.660 -0.001 0.000 0.303 28 W C 2.148 178.746 176.519 0.132 0.000 1.208 28 W CA 1.746 59.066 57.345 -0.041 0.000 1.274 28 W CB -0.768 28.655 29.460 -0.061 0.000 1.138 28 W HN 0.122 nan 8.180 nan 0.000 0.515 29 T N 0.636 115.438 114.554 0.412 0.000 2.867 29 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 29 T C 1.423 176.238 174.700 0.191 0.000 1.057 29 T CA 1.445 63.728 62.100 0.304 0.000 1.136 29 T CB -0.302 68.754 68.868 0.312 0.000 0.874 29 T HN 0.072 nan 8.240 nan 0.000 0.466 30 E N 1.122 121.368 120.200 0.076 0.000 2.333 30 E HA -0.008 4.340 4.350 -0.002 0.000 0.198 30 E C 1.931 178.553 176.600 0.036 0.000 1.007 30 E CA 0.504 56.922 56.400 0.030 0.000 0.845 30 E CB -0.287 29.395 29.700 -0.029 0.000 0.766 30 E HN 0.525 nan 8.360 nan 0.000 0.507 31 L N -1.082 120.156 121.223 0.025 0.000 2.465 31 L HA -0.049 4.290 4.340 -0.002 0.000 0.224 31 L C 0.469 177.215 176.870 -0.207 0.000 1.145 31 L CA 0.161 54.934 54.840 -0.112 0.000 0.834 31 L CB -0.133 41.782 42.059 -0.241 0.000 0.944 31 L HN 0.048 nan 8.230 nan 0.000 0.451 32 W N 0.252 121.433 121.300 -0.200 0.000 2.449 32 W HA 0.275 4.934 4.660 -0.001 0.000 0.331 32 W C 0.337 176.800 176.519 -0.094 0.000 1.119 32 W CA -0.911 56.331 57.345 -0.171 0.000 1.240 32 W CB 0.385 29.721 29.460 -0.206 0.000 1.251 32 W HN -0.179 nan 8.180 nan 0.000 0.576 33 D N 1.058 121.545 120.400 0.145 0.000 2.372 33 D HA -0.063 4.576 4.640 -0.002 0.000 0.243 33 D C 1.358 177.730 176.300 0.119 0.000 1.121 33 D CA 0.172 54.227 54.000 0.091 0.000 0.898 33 D CB 1.117 41.950 40.800 0.056 0.000 1.202 33 D HN 0.460 nan 8.370 nan 0.000 0.428 34 E N 1.736 121.981 120.200 0.075 0.000 2.147 34 E HA -0.210 4.139 4.350 -0.002 0.000 0.199 34 E C 0.346 176.990 176.600 0.073 0.000 1.005 34 E CA 1.496 57.935 56.400 0.065 0.000 0.810 34 E CB 0.012 29.737 29.700 0.041 0.000 0.736 34 E HN 0.436 nan 8.360 nan 0.000 0.460 35 N N -0.079 118.666 118.700 0.074 0.000 2.328 35 N HA 0.224 4.963 4.740 -0.002 0.000 0.247 35 N C -0.769 174.801 175.510 0.099 0.000 1.165 35 N CA 0.446 53.540 53.050 0.074 0.000 0.873 35 N CB 0.778 39.297 38.487 0.053 0.000 1.125 35 N HN 0.122 nan 8.380 nan 0.000 0.513 36 A N 0.433 123.342 122.820 0.148 0.000 2.448 36 A HA 0.332 4.650 4.320 -0.002 0.000 0.239 36 A C 0.364 178.071 177.584 0.206 0.000 1.080 36 A CA 0.124 52.290 52.037 0.215 0.000 0.779 36 A CB 0.555 19.808 19.000 0.421 0.000 1.026 36 A HN 0.030 nan 8.150 nan 0.000 0.499 37 V N 2.247 122.294 119.914 0.223 0.000 2.448 37 V HA 0.430 4.549 4.120 -0.002 0.000 0.295 37 V C -0.920 175.364 176.094 0.318 0.000 1.025 37 V CA -0.363 62.054 62.300 0.194 0.000 0.859 37 V CB 1.325 33.215 31.823 0.111 0.000 0.988 37 V HN 0.728 nan 8.190 nan 0.000 0.431 38 F N 4.414 124.386 119.950 0.037 0.000 2.427 38 F HA 0.616 5.142 4.527 -0.002 0.000 0.348 38 F C 0.085 175.629 175.800 -0.426 0.000 1.125 38 F CA -1.360 56.597 58.000 -0.071 0.000 0.989 38 F CB 1.428 40.324 39.000 -0.173 0.000 1.165 38 F HN 0.557 nan 8.300 nan 0.000 0.442 39 E N 5.054 125.064 120.200 -0.317 0.000 2.227 39 E HA 0.432 4.781 4.350 -0.002 0.000 0.268 39 E C -1.611 174.358 176.600 -1.052 0.000 0.907 39 E CA -0.718 55.322 56.400 -0.601 0.000 0.786 39 E CB 2.264 31.796 29.700 -0.280 0.000 1.191 39 E HN 0.339 nan 8.360 nan 0.000 0.411 40 F N 2.038 121.807 119.950 -0.301 0.000 2.564 40 F HA 0.296 4.822 4.527 -0.002 0.000 0.368 40 F C -1.969 173.533 175.800 -0.497 0.000 1.127 40 F CA -2.042 55.673 58.000 -0.474 0.000 1.170 40 F CB 1.245 40.053 39.000 -0.320 0.000 1.397 40 F HN 0.323 nan 8.300 nan 0.000 0.493 41 P HA -0.209 nan 4.420 nan 0.000 0.217 41 P C 0.581 177.833 177.300 -0.080 0.000 1.151 41 P CA 1.684 64.501 63.100 -0.471 0.000 0.849 41 P CB 0.011 31.086 31.700 -1.042 0.000 0.787 42 Y N -1.772 118.351 120.300 -0.294 0.000 2.658 42 Y HA 0.527 5.076 4.550 -0.002 0.000 0.276 42 Y C 0.921 176.796 175.900 -0.042 0.000 1.167 42 Y CA -1.834 56.196 58.100 -0.116 0.000 1.230 42 Y CB -1.214 37.242 38.460 -0.007 0.000 1.144 42 Y HN -0.179 nan 8.280 nan 0.000 0.529 43 A N 3.333 126.185 122.820 0.053 0.000 2.488 43 A HA 0.342 4.660 4.320 -0.002 0.000 0.249 43 A C -1.930 175.681 177.584 0.046 0.000 1.083 43 A CA -0.847 51.307 52.037 0.195 0.000 0.768 43 A CB -0.157 18.947 19.000 0.172 0.000 1.017 43 A HN 0.041 nan 8.150 nan 0.000 0.496 44 P HA 0.236 nan 4.420 nan 0.000 0.282 44 P C -0.329 176.861 177.300 -0.184 0.000 1.287 44 P CA -0.513 62.471 63.100 -0.194 0.000 0.792 44 P CB 0.488 31.960 31.700 -0.380 0.000 1.163 45 E N -0.694 119.426 120.200 -0.133 0.000 2.414 45 E HA 0.296 4.645 4.350 -0.002 0.000 0.263 45 E C 1.228 177.753 176.600 -0.126 0.000 1.000 45 E CA 1.690 58.032 56.400 -0.096 0.000 0.914 45 E CB -0.759 28.902 29.700 -0.065 0.000 0.948 45 E HN 0.759 nan 8.360 nan 0.000 0.444 46 G N 2.858 111.605 108.800 -0.089 0.000 2.254 46 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.225 46 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.225 46 G C 0.222 175.072 174.900 -0.083 0.000 1.003 46 G CA 0.153 45.203 45.100 -0.083 0.000 0.622 46 G HN 0.596 nan 8.290 nan 0.000 0.507 47 S N 2.992 118.624 115.700 -0.115 0.000 2.565 47 S HA 0.689 5.157 4.470 -0.002 0.000 0.290 47 S C -2.078 172.517 174.600 -0.008 0.000 1.150 47 S CA -0.764 57.395 58.200 -0.069 0.000 1.058 47 S CB 2.413 65.531 63.200 -0.137 0.000 1.032 47 S HN 0.420 nan 8.310 nan 0.000 0.510 48 P HA 0.243 nan 4.420 nan 0.000 0.271 48 P C -0.506 176.874 177.300 0.132 0.000 1.218 48 P CA -0.233 62.903 63.100 0.061 0.000 0.780 48 P CB 0.809 32.550 31.700 0.068 0.000 0.901 49 K N 1.052 121.537 120.400 0.142 0.000 2.380 49 K HA 0.165 4.484 4.320 -0.002 0.000 0.198 49 K C 0.973 177.637 176.600 0.107 0.000 1.070 49 K CA 0.056 56.437 56.287 0.158 0.000 1.040 49 K CB 0.912 33.446 32.500 0.056 0.000 0.903 49 K HN 0.396 nan 8.250 nan 0.000 0.549 50 R N 1.128 121.684 120.500 0.094 0.000 2.536 50 R HA 0.368 4.707 4.340 -0.002 0.000 0.269 50 R C -1.889 174.443 176.300 0.054 0.000 1.113 50 R CA -0.359 55.749 56.100 0.013 0.000 0.948 50 R CB 1.143 31.442 30.300 -0.001 0.000 1.237 50 R HN -0.056 nan 8.270 nan 0.000 0.441 51 I N 2.874 123.475 120.570 0.051 0.000 2.545 51 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 51 I C -0.609 175.568 176.117 0.100 0.000 1.040 51 I CA -0.764 60.590 61.300 0.089 0.000 1.068 51 I CB 2.427 40.494 38.000 0.112 0.000 1.251 51 I HN 0.556 nan 8.210 nan 0.000 0.424 52 E N 3.679 123.931 120.200 0.087 0.000 2.248 52 E HA 0.667 5.015 4.350 -0.002 0.000 0.267 52 E C -0.550 176.097 176.600 0.078 0.000 0.877 52 E CA -0.779 55.672 56.400 0.084 0.000 0.759 52 E CB 2.388 32.128 29.700 0.067 0.000 1.182 52 E HN 0.870 nan 8.360 nan 0.000 0.418 53 G N 2.375 111.223 108.800 0.080 0.000 2.895 53 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.686 53 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.686 53 G C 0.364 175.299 174.900 0.059 0.000 1.108 53 G CA -0.019 45.123 45.100 0.070 0.000 0.761 53 G HN 0.637 nan 8.290 nan 0.000 0.611 54 K N 1.335 121.769 120.400 0.057 0.000 2.044 54 K HA -0.084 4.235 4.320 -0.002 0.000 0.210 54 K C 2.888 179.531 176.600 0.072 0.000 1.049 54 K CA 2.639 58.950 56.287 0.040 0.000 0.927 54 K CB -0.308 32.224 32.500 0.054 0.000 0.713 54 K HN 1.248 nan 8.250 nan 0.000 0.443 55 A N 0.980 123.848 122.820 0.080 0.000 1.883 55 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 55 A C 2.373 180.049 177.584 0.152 0.000 1.186 55 A CA 2.197 54.303 52.037 0.115 0.000 0.624 55 A CB -0.984 18.065 19.000 0.082 0.000 0.822 55 A HN 0.546 nan 8.150 nan 0.000 0.444 56 A N -0.441 122.450 122.820 0.118 0.000 1.930 56 A HA -0.030 4.288 4.320 -0.002 0.000 0.217 56 A C 2.117 179.801 177.584 0.167 0.000 1.175 56 A CA 1.454 53.569 52.037 0.129 0.000 0.627 56 A CB -0.568 18.497 19.000 0.107 0.000 0.815 56 A HN 0.507 nan 8.150 nan 0.000 0.443 57 I N -2.062 118.586 120.570 0.129 0.000 2.252 57 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 57 I C 2.441 178.690 176.117 0.219 0.000 1.102 57 I CA 1.559 62.938 61.300 0.131 0.000 1.385 57 I CB -0.360 37.496 38.000 -0.239 0.000 1.064 57 I HN 0.524 nan 8.210 nan 0.000 0.414 58 Y N 1.785 122.126 120.300 0.069 0.000 2.181 58 Y HA -0.330 4.219 4.550 -0.002 0.000 0.288 58 Y C 2.223 178.172 175.900 0.083 0.000 1.146 58 Y CA 1.994 60.142 58.100 0.081 0.000 1.164 58 Y CB -0.425 38.064 38.460 0.048 0.000 0.982 58 Y HN 0.207 nan 8.280 nan 0.000 0.515 59 D N -0.908 119.521 120.400 0.049 0.000 2.123 59 D HA -0.292 4.347 4.640 -0.002 0.000 0.196 59 D C 2.115 178.381 176.300 -0.056 0.000 0.992 59 D CA 1.804 55.782 54.000 -0.037 0.000 0.833 59 D CB -0.715 40.129 40.800 0.074 0.000 0.954 59 D HN 0.523 nan 8.370 nan 0.000 0.455 60 Y N -0.031 120.245 120.300 -0.040 0.000 2.181 60 Y HA -0.093 4.455 4.550 -0.002 0.000 0.288 60 Y C 2.116 177.977 175.900 -0.066 0.000 1.146 60 Y CA 1.322 59.409 58.100 -0.022 0.000 1.164 60 Y CB -0.280 38.227 38.460 0.078 0.000 0.982 60 Y HN 0.011 nan 8.280 nan 0.000 0.515 61 I N 1.021 121.550 120.570 -0.068 0.000 3.030 61 I HA -0.108 4.061 4.170 -0.002 0.000 0.270 61 I C 2.323 178.231 176.117 -0.348 0.000 1.211 61 I CA 0.837 61.991 61.300 -0.243 0.000 1.479 61 I CB -0.514 37.318 38.000 -0.279 0.000 1.105 61 I HN 0.300 nan 8.210 nan 0.000 0.447 62 K N -0.252 119.858 120.400 -0.484 0.000 2.089 62 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 62 K C 0.929 177.359 176.600 -0.284 0.000 1.048 62 K CA 2.118 58.091 56.287 -0.523 0.000 0.926 62 K CB -0.605 31.420 32.500 -0.792 0.000 0.714 62 K HN 0.236 nan 8.250 nan 0.000 0.448 63 D N -0.426 119.820 120.400 -0.257 0.000 2.340 63 D HA -0.044 4.595 4.640 -0.002 0.000 0.220 63 D C 1.376 177.569 176.300 -0.178 0.000 1.039 63 D CA 0.151 54.035 54.000 -0.194 0.000 0.866 63 D CB -0.173 40.511 40.800 -0.193 0.000 0.913 63 D HN 0.294 nan 8.370 nan 0.000 0.523 64 Y N 2.198 122.309 120.300 -0.316 0.000 2.069 64 Y HA -0.205 4.344 4.550 -0.002 0.000 0.278 64 Y C -0.805 174.959 175.900 -0.227 0.000 1.175 64 Y CA 1.958 59.880 58.100 -0.297 0.000 1.134 64 Y CB -1.000 37.257 38.460 -0.339 0.000 0.965 64 Y HN 0.044 nan 8.280 nan 0.000 0.498 65 P HA -0.143 nan 4.420 nan 0.000 0.225 65 P C 0.886 178.123 177.300 -0.105 0.000 1.148 65 P CA 1.849 64.930 63.100 -0.032 0.000 0.779 65 P CB -0.130 31.565 31.700 -0.008 0.000 0.780 66 K N -0.323 120.003 120.400 -0.125 0.000 2.365 66 K HA -0.041 4.278 4.320 -0.002 0.000 0.197 66 K C 1.706 178.213 176.600 -0.155 0.000 1.042 66 K CA 0.887 57.105 56.287 -0.115 0.000 0.987 66 K CB 0.133 32.573 32.500 -0.100 0.000 0.779 66 K HN 0.135 nan 8.250 nan 0.000 0.484 67 Q N -0.517 119.144 119.800 -0.232 0.000 2.442 67 Q HA 0.264 4.603 4.340 -0.002 0.000 0.228 67 Q C 0.055 175.812 176.000 -0.405 0.000 0.902 67 Q CA 0.246 55.899 55.803 -0.250 0.000 0.933 67 Q CB 1.132 29.764 28.738 -0.176 0.000 1.071 67 Q HN 0.162 nan 8.270 nan 0.000 0.562 68 I N 1.213 121.463 120.570 -0.534 0.000 2.436 68 I HA 0.213 4.382 4.170 -0.002 0.000 0.289 68 I C -0.746 175.134 176.117 -0.396 0.000 1.010 68 I CA -0.824 60.113 61.300 -0.605 0.000 1.098 68 I CB 1.861 39.329 38.000 -0.886 0.000 1.266 68 I HN 0.181 nan 8.210 nan 0.000 0.434 69 H N 7.759 126.527 119.070 -0.503 0.000 2.556 69 H HA 0.434 4.989 4.556 -0.002 0.000 0.310 69 H C -1.432 173.759 175.328 -0.228 0.000 1.057 69 H CA -0.544 55.265 56.048 -0.399 0.000 1.264 69 H CB 1.149 30.508 29.762 -0.671 0.000 1.404 69 H HN 0.483 nan 8.280 nan 0.000 0.462 70 L N 4.904 125.762 121.223 -0.608 0.000 2.264 70 L HA 0.092 4.431 4.340 -0.002 0.000 0.289 70 L C 1.488 178.048 176.870 -0.517 0.000 1.044 70 L CA -0.340 54.267 54.840 -0.387 0.000 0.807 70 L CB 1.688 43.580 42.059 -0.278 0.000 1.192 70 L HN 0.657 nan 8.230 nan 0.000 0.425 71 S N 0.227 115.804 115.700 -0.206 0.000 2.483 71 S HA 0.157 4.626 4.470 -0.002 0.000 0.221 71 S C 0.568 175.135 174.600 -0.054 0.000 1.030 71 S CA 0.262 58.453 58.200 -0.015 0.000 0.925 71 S CB 0.255 63.564 63.200 0.181 0.000 0.795 71 S HN 0.693 nan 8.310 nan 0.000 0.511 72 S N -0.733 114.881 115.700 -0.143 0.000 2.615 72 S HA 0.736 5.205 4.470 -0.002 0.000 0.268 72 S C -1.752 172.729 174.600 -0.199 0.000 1.146 72 S CA -0.985 57.159 58.200 -0.093 0.000 0.818 72 S CB 0.472 63.687 63.200 0.025 0.000 1.111 72 S HN 0.143 nan 8.310 nan 0.000 0.465 73 F N 1.136 121.162 119.950 0.127 0.000 2.576 73 F HA 0.689 5.215 4.527 -0.002 0.000 0.313 73 F C 0.932 176.817 175.800 0.141 0.000 1.078 73 F CA -0.188 57.915 58.000 0.172 0.000 0.921 73 F CB 2.393 41.470 39.000 0.128 0.000 1.232 73 F HN 0.932 nan 8.300 nan 0.000 0.459 74 T N -0.316 114.487 114.554 0.415 0.000 2.816 74 T HA 0.702 5.051 4.350 -0.002 0.000 0.282 74 T C 0.176 175.008 174.700 0.218 0.000 0.993 74 T CA -0.714 61.544 62.100 0.263 0.000 0.994 74 T CB 1.042 70.061 68.868 0.251 0.000 1.025 74 T HN 0.802 nan 8.240 nan 0.000 0.529 75 A N 2.482 125.384 122.820 0.137 0.000 2.425 75 A HA 0.547 4.866 4.320 -0.002 0.000 0.249 75 A C -1.637 176.002 177.584 0.091 0.000 1.084 75 A CA -1.301 50.780 52.037 0.074 0.000 0.781 75 A CB -0.702 18.326 19.000 0.046 0.000 1.019 75 A HN 0.829 nan 8.150 nan 0.000 0.490 76 P HA 0.352 nan 4.420 nan 0.000 0.278 76 P C -0.658 176.668 177.300 0.043 0.000 1.266 76 P CA -0.175 62.975 63.100 0.085 0.000 0.807 76 P CB 1.016 32.692 31.700 -0.039 0.000 1.094 77 T N 0.532 115.123 114.554 0.062 0.000 2.786 77 T HA 0.428 4.776 4.350 -0.002 0.000 0.283 77 T C -0.089 174.520 174.700 -0.151 0.000 0.992 77 T CA -0.447 61.604 62.100 -0.082 0.000 0.954 77 T CB 0.715 69.539 68.868 -0.073 0.000 0.934 77 T HN 0.358 nan 8.240 nan 0.000 0.440 78 V N 1.816 121.589 119.914 -0.235 0.000 2.715 78 V HA 0.784 4.903 4.120 -0.002 0.000 0.310 78 V C -1.691 174.227 176.094 -0.293 0.000 1.054 78 V CA -1.072 61.151 62.300 -0.129 0.000 0.928 78 V CB 1.264 33.103 31.823 0.028 0.000 1.007 78 V HN 0.791 nan 8.190 nan 0.000 0.437 79 Y N 2.551 122.900 120.300 0.082 0.000 2.350 79 Y HA 0.636 5.184 4.550 -0.003 0.000 0.338 79 Y C 0.359 176.267 175.900 0.014 0.000 0.961 79 Y CA -0.692 57.424 58.100 0.026 0.000 1.100 79 Y CB 1.846 40.305 38.460 -0.002 0.000 1.179 79 Y HN 0.761 nan 8.280 nan 0.000 0.454 80 R N 2.243 122.751 120.500 0.014 0.000 2.202 80 R HA 0.349 4.687 4.340 -0.002 0.000 0.334 80 R C -0.189 176.055 176.300 -0.093 0.000 1.036 80 R CA -0.253 55.751 56.100 -0.161 0.000 0.878 80 R CB 0.834 30.671 30.300 -0.772 0.000 1.067 80 R HN 0.706 nan 8.270 nan 0.000 0.457 81 S N 3.200 118.877 115.700 -0.037 0.000 2.516 81 S HA 0.134 4.603 4.470 -0.002 0.000 0.282 81 S C 1.203 175.763 174.600 -0.068 0.000 1.286 81 S CA 0.101 58.277 58.200 -0.039 0.000 1.066 81 S CB 1.134 64.320 63.200 -0.024 0.000 0.884 81 S HN 0.747 nan 8.310 nan 0.000 0.491 82 A N 4.188 126.969 122.820 -0.066 0.000 1.970 82 A HA 0.055 4.373 4.320 -0.002 0.000 0.216 82 A C 1.440 178.993 177.584 -0.051 0.000 1.170 82 A CA 1.060 53.055 52.037 -0.069 0.000 0.645 82 A CB -0.147 18.816 19.000 -0.061 0.000 0.816 82 A HN 0.844 nan 8.150 nan 0.000 0.447 83 D N -0.661 119.715 120.400 -0.040 0.000 2.398 83 D HA 0.130 4.769 4.640 -0.002 0.000 0.210 83 D C 0.283 176.567 176.300 -0.026 0.000 1.094 83 D CA 0.895 54.877 54.000 -0.031 0.000 0.839 83 D CB 0.474 41.258 40.800 -0.028 0.000 0.963 83 D HN 0.481 nan 8.370 nan 0.000 0.506 84 S N -0.198 115.486 115.700 -0.027 0.000 2.607 84 S HA 0.291 4.759 4.470 -0.002 0.000 0.273 84 S C -0.571 174.019 174.600 -0.017 0.000 1.148 84 S CA -0.991 57.197 58.200 -0.021 0.000 0.833 84 S CB 1.966 65.153 63.200 -0.021 0.000 1.130 84 S HN -0.129 nan 8.310 nan 0.000 0.470 85 N N 1.012 119.704 118.700 -0.013 0.000 3.178 85 N HA 0.346 5.085 4.740 -0.002 0.000 0.300 85 N C -1.036 174.467 175.510 -0.011 0.000 1.242 85 N CA 0.210 53.255 53.050 -0.007 0.000 1.192 85 N CB -0.356 38.124 38.487 -0.011 0.000 1.463 85 N HN 0.645 nan 8.380 nan 0.000 0.539 86 T N -0.069 114.483 114.554 -0.003 0.000 2.916 86 T HA 0.472 4.821 4.350 -0.002 0.000 0.305 86 T C -0.970 173.746 174.700 0.027 0.000 1.119 86 T CA -0.627 61.467 62.100 -0.010 0.000 1.008 86 T CB 1.747 70.601 68.868 -0.023 0.000 1.129 86 T HN -0.104 nan 8.240 nan 0.000 0.480 87 V N 2.715 122.640 119.914 0.019 0.000 2.709 87 V HA 0.603 4.721 4.120 -0.002 0.000 0.308 87 V C -1.024 175.091 176.094 0.035 0.000 1.062 87 V CA -0.855 61.495 62.300 0.083 0.000 0.901 87 V CB 1.770 33.654 31.823 0.102 0.000 1.003 87 V HN 0.760 nan 8.190 nan 0.000 0.425 88 I N 3.517 124.159 120.570 0.119 0.000 2.404 88 I HA 0.804 4.973 4.170 -0.002 0.000 0.293 88 I C 0.273 176.540 176.117 0.249 0.000 0.992 88 I CA -0.204 61.170 61.300 0.123 0.000 1.149 88 I CB 1.866 39.916 38.000 0.084 0.000 1.315 88 I HN 0.747 nan 8.210 nan 0.000 0.446 89 A N 5.281 128.212 122.820 0.186 0.000 2.374 89 A HA 0.794 5.113 4.320 -0.002 0.000 0.305 89 A C -0.779 176.998 177.584 0.323 0.000 1.053 89 A CA -0.590 51.603 52.037 0.260 0.000 0.726 89 A CB 0.962 20.089 19.000 0.211 0.000 1.229 89 A HN 0.679 nan 8.150 nan 0.000 0.431 90 E N 0.879 121.286 120.200 0.345 0.000 2.183 90 E HA 0.702 5.051 4.350 -0.002 0.000 0.271 90 E C -1.305 175.535 176.600 0.400 0.000 0.919 90 E CA -0.350 56.207 56.400 0.261 0.000 0.781 90 E CB 1.913 31.759 29.700 0.242 0.000 1.140 90 E HN 0.623 nan 8.360 nan 0.000 0.402 91 F N -0.769 119.325 119.950 0.239 0.000 2.741 91 F HA 0.447 4.973 4.527 -0.002 0.000 0.311 91 F C -1.349 174.701 175.800 0.416 0.000 1.149 91 F CA -1.071 57.084 58.000 0.259 0.000 0.930 91 F CB 1.145 40.244 39.000 0.165 0.000 1.312 91 F HN 0.210 nan 8.300 nan 0.000 0.450 92 Q N 0.985 121.151 119.800 0.610 0.000 2.451 92 Q HA 0.723 5.062 4.340 -0.002 0.000 0.281 92 Q C -1.206 175.175 176.000 0.635 0.000 1.099 92 Q CA -1.069 55.039 55.803 0.508 0.000 0.806 92 Q CB 3.010 31.905 28.738 0.263 0.000 1.419 92 Q HN 1.023 nan 8.270 nan 0.000 0.427 93 C N -1.644 117.938 119.300 0.470 0.000 2.771 93 C HA 0.841 5.299 4.460 -0.002 0.000 0.333 93 C C -0.867 174.170 174.990 0.078 0.000 1.267 93 C CA -0.530 58.623 59.018 0.226 0.000 1.721 93 C CB 1.924 29.764 27.740 0.166 0.000 2.222 93 C HN 0.864 nan 8.230 nan 0.000 0.485 94 D N -1.106 119.299 120.400 0.008 0.000 2.601 94 D HA 0.787 5.425 4.640 -0.002 0.000 0.230 94 D C 0.138 176.470 176.300 0.053 0.000 1.106 94 D CA 1.007 55.030 54.000 0.037 0.000 0.873 94 D CB 2.211 43.041 40.800 0.050 0.000 1.515 94 D HN 1.477 nan 8.370 nan 0.000 0.468 95 G N 0.833 109.710 108.800 0.128 0.000 2.398 95 G HA2 0.343 4.302 3.960 -0.002 0.000 0.251 95 G HA3 0.343 4.302 3.960 -0.002 0.000 0.251 95 G C -1.553 173.506 174.900 0.265 0.000 1.277 95 G CA -0.347 44.873 45.100 0.200 0.000 0.927 95 G HN 0.847 nan 8.290 nan 0.000 0.477 96 H N -1.950 117.198 119.070 0.130 0.000 3.014 96 H HA 0.648 5.202 4.556 -0.002 0.000 0.337 96 H C -1.573 173.671 175.328 -0.140 0.000 1.320 96 H CA -0.659 55.400 56.048 0.018 0.000 1.128 96 H CB 1.187 30.937 29.762 -0.021 0.000 1.862 96 H HN 0.656 nan 8.280 nan 0.000 0.536 97 V N 2.950 122.730 119.914 -0.222 0.000 2.461 97 V HA 0.056 4.175 4.120 -0.002 0.000 0.275 97 V C 1.905 177.835 176.094 -0.273 0.000 1.047 97 V CA -0.287 61.682 62.300 -0.552 0.000 0.955 97 V CB 0.659 31.927 31.823 -0.926 0.000 0.988 97 V HN 0.701 nan 8.190 nan 0.000 0.471 98 I N 2.498 122.887 120.570 -0.302 0.000 2.179 98 I HA -0.167 4.002 4.170 -0.002 0.000 0.242 98 I C 2.321 178.374 176.117 -0.106 0.000 1.088 98 I CA 1.403 62.636 61.300 -0.112 0.000 1.357 98 I CB -0.132 37.787 38.000 -0.135 0.000 1.051 98 I HN 0.757 nan 8.210 nan 0.000 0.409 99 E N 0.363 120.459 120.200 -0.173 0.000 2.077 99 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 99 E C 2.171 178.704 176.600 -0.112 0.000 0.989 99 E CA 2.152 58.480 56.400 -0.120 0.000 0.800 99 E CB -0.047 29.594 29.700 -0.097 0.000 0.746 99 E HN 0.606 nan 8.360 nan 0.000 0.452 100 T N -3.892 110.564 114.554 -0.162 0.000 3.051 100 T HA 0.206 4.554 4.350 -0.002 0.000 0.255 100 T C 1.597 176.239 174.700 -0.097 0.000 1.085 100 T CA 0.655 62.681 62.100 -0.123 0.000 1.109 100 T CB 0.633 69.411 68.868 -0.150 0.000 0.921 100 T HN 0.276 nan 8.240 nan 0.000 0.488 101 G N 1.465 110.216 108.800 -0.082 0.000 2.184 101 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.264 101 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.264 101 G C -0.007 174.853 174.900 -0.067 0.000 0.975 101 G CA 0.352 45.410 45.100 -0.070 0.000 0.642 101 G HN 0.647 nan 8.290 nan 0.000 0.536 102 L N 2.258 123.442 121.223 -0.064 0.000 2.417 102 L HA 0.364 4.703 4.340 -0.002 0.000 0.268 102 L C -1.149 175.735 176.870 0.024 0.000 1.158 102 L CA -1.987 52.830 54.840 -0.037 0.000 0.819 102 L CB 0.545 42.572 42.059 -0.053 0.000 1.112 102 L HN -0.024 nan 8.230 nan 0.000 0.458 103 P HA -0.090 nan 4.420 nan 0.000 0.269 103 P C -1.403 175.983 177.300 0.144 0.000 1.209 103 P CA 0.153 63.310 63.100 0.095 0.000 0.776 103 P CB 0.432 32.163 31.700 0.052 0.000 0.876 104 Y N 2.936 123.234 120.300 -0.002 0.000 2.488 104 Y HA 0.346 4.895 4.550 -0.002 0.000 0.330 104 Y C -0.147 175.761 175.900 0.014 0.000 1.013 104 Y CA -0.711 57.373 58.100 -0.027 0.000 1.304 104 Y CB 0.964 39.377 38.460 -0.078 0.000 1.098 104 Y HN 0.212 nan 8.280 nan 0.000 0.498 105 R N 4.424 124.769 120.500 -0.259 0.000 2.335 105 R HA 0.247 4.586 4.340 -0.002 0.000 0.302 105 R C -0.803 175.293 176.300 -0.341 0.000 1.147 105 R CA -0.784 55.189 56.100 -0.211 0.000 1.111 105 R CB 1.221 31.480 30.300 -0.068 0.000 1.122 105 R HN 0.486 nan 8.270 nan 0.000 0.557 106 Q N 0.940 120.439 119.800 -0.501 0.000 2.214 106 Q HA 0.336 4.675 4.340 -0.002 0.000 0.251 106 Q C -0.852 174.958 176.000 -0.316 0.000 0.936 106 Q CA -0.105 55.370 55.803 -0.545 0.000 0.894 106 Q CB 1.752 29.967 28.738 -0.872 0.000 1.252 106 Q HN 0.340 nan 8.270 nan 0.000 0.448 107 S N 2.746 118.255 115.700 -0.319 0.000 2.552 107 S HA 0.540 5.009 4.470 -0.002 0.000 0.314 107 S C -1.440 173.020 174.600 -0.234 0.000 1.099 107 S CA -0.424 57.688 58.200 -0.147 0.000 1.070 107 S CB 0.291 63.473 63.200 -0.030 0.000 0.998 107 S HN 0.485 nan 8.310 nan 0.000 0.474 108 Y N 1.961 122.200 120.300 -0.102 0.000 2.446 108 Y HA 0.692 5.241 4.550 -0.002 0.000 0.338 108 Y C 0.038 175.786 175.900 -0.253 0.000 1.055 108 Y CA -1.001 56.978 58.100 -0.202 0.000 1.101 108 Y CB 1.257 39.321 38.460 -0.661 0.000 1.221 108 Y HN 0.548 nan 8.280 nan 0.000 0.460 109 I N 1.896 122.515 120.570 0.081 0.000 2.534 109 I HA 0.461 4.630 4.170 -0.002 0.000 0.286 109 I C -1.366 174.834 176.117 0.139 0.000 1.094 109 I CA -0.068 61.258 61.300 0.043 0.000 1.055 109 I CB 0.888 38.858 38.000 -0.050 0.000 1.225 109 I HN 0.584 nan 8.210 nan 0.000 0.435 110 S N 5.867 121.621 115.700 0.090 0.000 2.503 110 S HA 0.638 5.106 4.470 -0.002 0.000 0.301 110 S C -0.755 173.766 174.600 -0.131 0.000 1.087 110 S CA -0.629 57.551 58.200 -0.032 0.000 1.042 110 S CB 2.192 65.304 63.200 -0.147 0.000 1.043 110 S HN 0.378 nan 8.310 nan 0.000 0.489 111 V N 3.886 123.675 119.914 -0.209 0.000 2.357 111 V HA 0.494 4.613 4.120 -0.002 0.000 0.284 111 V C -0.631 175.263 176.094 -0.333 0.000 1.018 111 V CA -0.434 61.765 62.300 -0.168 0.000 0.841 111 V CB 0.614 32.409 31.823 -0.046 0.000 0.991 111 V HN 0.760 nan 8.190 nan 0.000 0.437 112 I N 4.223 124.607 120.570 -0.310 0.000 2.465 112 I HA 0.530 4.698 4.170 -0.002 0.000 0.291 112 I C -0.162 175.846 176.117 -0.182 0.000 1.014 112 I CA -0.502 60.593 61.300 -0.342 0.000 1.093 112 I CB 2.095 39.845 38.000 -0.416 0.000 1.267 112 I HN 0.536 nan 8.210 nan 0.000 0.431 113 E N 4.657 124.767 120.200 -0.151 0.000 2.176 113 E HA 0.510 4.858 4.350 -0.002 0.000 0.267 113 E C -0.805 175.726 176.600 -0.115 0.000 0.893 113 E CA -0.682 55.659 56.400 -0.099 0.000 0.761 113 E CB 2.410 32.072 29.700 -0.063 0.000 1.133 113 E HN 0.688 nan 8.360 nan 0.000 0.409 114 T N 0.451 114.946 114.554 -0.099 0.000 2.916 114 T HA 0.576 4.924 4.350 -0.002 0.000 0.292 114 T C -0.335 174.323 174.700 -0.070 0.000 1.055 114 T CA -1.095 60.939 62.100 -0.110 0.000 1.009 114 T CB 2.159 70.948 68.868 -0.133 0.000 1.118 114 T HN 0.226 nan 8.240 nan 0.000 0.497 115 R N 1.499 121.959 120.500 -0.067 0.000 2.500 115 R HA 0.318 4.656 4.340 -0.002 0.000 0.299 115 R C -0.851 175.421 176.300 -0.047 0.000 1.038 115 R CA -0.048 56.025 56.100 -0.044 0.000 0.903 115 R CB 0.555 30.836 30.300 -0.032 0.000 1.177 115 R HN 1.110 nan 8.270 nan 0.000 0.455 116 D N 2.742 123.117 120.400 -0.041 0.000 2.870 116 D HA -0.194 4.444 4.640 -0.002 0.000 0.228 116 D C 0.793 177.059 176.300 -0.057 0.000 1.147 116 D CA 2.434 56.410 54.000 -0.040 0.000 0.757 116 D CB -0.944 39.838 40.800 -0.030 0.000 1.091 116 D HN 1.032 nan 8.370 nan 0.000 0.429 117 G N -0.814 107.941 108.800 -0.076 0.000 2.267 117 G HA2 -0.391 3.567 3.960 -0.002 0.000 0.257 117 G HA3 -0.391 3.567 3.960 -0.002 0.000 0.257 117 G C 0.478 175.299 174.900 -0.132 0.000 0.998 117 G CA 0.358 45.395 45.100 -0.104 0.000 0.620 117 G HN 0.642 nan 8.290 nan 0.000 0.529 118 R N 0.378 120.812 120.500 -0.111 0.000 2.442 118 R HA 0.455 4.794 4.340 -0.002 0.000 0.291 118 R C 0.596 176.787 176.300 -0.182 0.000 1.069 118 R CA -0.348 55.675 56.100 -0.129 0.000 1.022 118 R CB 0.683 30.942 30.300 -0.068 0.000 0.976 118 R HN 0.346 nan 8.270 nan 0.000 0.443 119 I N 3.473 123.852 120.570 -0.317 0.000 2.505 119 I HA -0.078 4.091 4.170 -0.002 0.000 0.287 119 I C 1.151 177.148 176.117 -0.201 0.000 1.104 119 I CA 0.053 61.096 61.300 -0.428 0.000 1.387 119 I CB 0.922 38.284 38.000 -1.063 0.000 1.404 119 I HN 0.493 nan 8.210 nan 0.000 0.528 120 V N 5.798 125.647 119.914 -0.109 0.000 3.431 120 V HA 0.171 4.290 4.120 -0.002 0.000 0.253 120 V C 0.704 176.827 176.094 0.049 0.000 1.184 120 V CA 0.435 62.734 62.300 -0.001 0.000 1.104 120 V CB -0.101 31.716 31.823 -0.010 0.000 0.799 120 V HN 0.738 nan 8.190 nan 0.000 0.462 121 R N -0.481 120.024 120.500 0.009 0.000 2.535 121 R HA 0.429 4.768 4.340 -0.002 0.000 0.274 121 R C -2.231 174.101 176.300 0.054 0.000 1.090 121 R CA -0.541 55.599 56.100 0.068 0.000 0.930 121 R CB 1.948 32.262 30.300 0.023 0.000 1.223 121 R HN 0.165 nan 8.270 nan 0.000 0.441 122 Y N 3.067 123.389 120.300 0.037 0.000 2.322 122 Y HA 0.419 4.968 4.550 -0.003 0.000 0.324 122 Y C -1.127 174.838 175.900 0.109 0.000 1.027 122 Y CA -0.783 57.334 58.100 0.027 0.000 1.179 122 Y CB 1.460 39.907 38.460 -0.021 0.000 1.136 122 Y HN 0.523 nan 8.280 nan 0.000 0.449 123 R N 4.001 124.466 120.500 -0.058 0.000 2.215 123 R HA 0.218 4.557 4.340 -0.002 0.000 0.336 123 R C -1.450 174.788 176.300 -0.104 0.000 0.996 123 R CA -0.472 55.550 56.100 -0.131 0.000 0.847 123 R CB 0.448 30.628 30.300 -0.201 0.000 1.127 123 R HN 0.591 nan 8.270 nan 0.000 0.465 124 D N 4.154 124.552 120.400 -0.004 0.000 2.485 124 D HA 0.084 4.723 4.640 -0.002 0.000 0.221 124 D C -1.139 175.012 176.300 -0.249 0.000 1.112 124 D CA -0.226 53.914 54.000 0.232 0.000 0.911 124 D CB 0.109 41.342 40.800 0.721 0.000 1.019 124 D HN 0.375 nan 8.370 nan 0.000 0.516 125 Y N 3.371 123.557 120.300 -0.191 0.000 2.316 125 Y HA 0.397 4.946 4.550 -0.003 0.000 0.331 125 Y C 0.347 176.189 175.900 -0.096 0.000 1.083 125 Y CA -0.313 57.531 58.100 -0.428 0.000 1.206 125 Y CB 0.677 38.893 38.460 -0.408 0.000 1.195 125 Y HN 0.240 nan 8.280 nan 0.000 0.497 126 W N 1.409 122.872 121.300 0.273 0.000 3.075 126 W HA 0.321 4.980 4.660 -0.002 0.000 0.334 126 W C -1.210 175.475 176.519 0.277 0.000 1.243 126 W CA -1.075 56.376 57.345 0.176 0.000 1.170 126 W CB 1.310 30.865 29.460 0.159 0.000 1.452 126 W HN 0.287 nan 8.180 nan 0.000 0.572 127 N N 3.704 122.721 118.700 0.529 0.000 2.401 127 N HA 0.145 4.883 4.740 -0.002 0.000 0.255 127 N C -1.076 174.741 175.510 0.511 0.000 1.110 127 N CA -1.978 51.336 53.050 0.441 0.000 0.949 127 N CB 1.259 39.868 38.487 0.204 0.000 1.110 127 N HN 0.086 nan 8.380 nan 0.000 0.490 128 P HA -0.121 nan 4.420 nan 0.000 0.223 128 P C 1.446 179.008 177.300 0.437 0.000 1.151 128 P CA 0.367 63.875 63.100 0.680 0.000 0.787 128 P CB 0.622 32.733 31.700 0.686 0.000 0.788 129 L N -0.289 121.107 121.223 0.289 0.000 2.109 129 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 129 L C 2.631 179.599 176.870 0.164 0.000 1.086 129 L CA 1.339 56.297 54.840 0.196 0.000 0.760 129 L CB -1.134 41.004 42.059 0.132 0.000 0.910 129 L HN -0.217 nan 8.230 nan 0.000 0.437 130 V N -1.565 118.438 119.914 0.148 0.000 2.427 130 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 130 V C 2.346 178.548 176.094 0.179 0.000 1.051 130 V CA 1.418 63.778 62.300 0.101 0.000 1.048 130 V CB -0.163 31.654 31.823 -0.009 0.000 0.666 130 V HN 0.251 nan 8.190 nan 0.000 0.456 131 V N -0.086 119.929 119.914 0.167 0.000 2.307 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 131 V C 2.371 178.505 176.094 0.068 0.000 1.045 131 V CA 2.308 64.629 62.300 0.036 0.000 1.024 131 V CB -0.671 30.771 31.823 -0.635 0.000 0.651 131 V HN 0.535 nan 8.190 nan 0.000 0.449 132 K N 0.205 120.697 120.400 0.154 0.000 2.032 132 K HA -0.281 4.038 4.320 -0.002 0.000 0.209 132 K C 2.260 178.965 176.600 0.176 0.000 1.048 132 K CA 2.210 58.633 56.287 0.227 0.000 0.927 132 K CB -0.177 32.481 32.500 0.265 0.000 0.712 132 K HN 0.559 nan 8.250 nan 0.000 0.441 133 E N -0.395 119.890 120.200 0.142 0.000 2.077 133 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 133 E C 1.738 178.385 176.600 0.078 0.000 0.989 133 E CA 1.043 57.503 56.400 0.100 0.000 0.800 133 E CB -0.118 29.631 29.700 0.081 0.000 0.746 133 E HN 0.451 nan 8.360 nan 0.000 0.452 134 A N -0.121 122.754 122.820 0.092 0.000 2.015 134 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 134 A C 1.504 178.982 177.584 -0.178 0.000 1.163 134 A CA 0.785 52.816 52.037 -0.010 0.000 0.646 134 A CB -0.453 18.590 19.000 0.071 0.000 0.806 134 A HN 0.329 nan 8.150 nan 0.000 0.448 135 F N -0.210 119.678 119.950 -0.102 0.000 2.692 135 F HA 0.337 4.862 4.527 -0.002 0.000 0.303 135 F C 1.696 177.463 175.800 -0.055 0.000 1.114 135 F CA 0.513 58.440 58.000 -0.121 0.000 1.361 135 F CB 0.019 38.910 39.000 -0.181 0.000 1.063 135 F HN 0.328 nan 8.300 nan 0.000 0.550 136 G N 0.534 109.380 108.800 0.076 0.000 2.249 136 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.273 136 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.273 136 G C 1.215 176.164 174.900 0.081 0.000 1.036 136 G CA 0.236 45.370 45.100 0.056 0.000 0.824 136 G HN 1.117 nan 8.290 nan 0.000 0.504 137 G N -2.192 106.677 108.800 0.115 0.000 2.238 137 G HA2 0.006 3.965 3.960 -0.002 0.000 0.217 137 G HA3 0.006 3.965 3.960 -0.002 0.000 0.217 137 G C 0.949 175.925 174.900 0.127 0.000 0.996 137 G CA 1.388 46.552 45.100 0.107 0.000 0.632 137 G HN 1.937 nan 8.290 nan 0.000 0.503 138 S N -1.112 114.679 115.700 0.151 0.000 2.397 138 S HA 0.893 5.362 4.470 -0.002 0.000 0.261 138 S C -0.276 174.401 174.600 0.129 0.000 1.187 138 S CA 0.453 58.730 58.200 0.128 0.000 1.023 138 S CB 0.913 64.188 63.200 0.126 0.000 1.103 138 S HN 1.020 nan 8.310 nan 0.000 0.474 139 F N -0.989 118.757 119.950 -0.340 0.000 2.773 139 F HA 0.461 4.987 4.527 -0.002 0.000 0.314 139 F C -1.377 173.650 175.800 -1.289 0.000 1.160 139 F CA -0.998 56.565 58.000 -0.729 0.000 0.920 139 F CB 1.029 39.805 39.000 -0.373 0.000 1.323 139 F HN 0.505 nan 8.300 nan 0.000 0.457 140 L N 3.324 123.548 121.223 -1.665 0.000 2.513 140 L HA 0.213 4.552 4.340 -0.002 0.000 0.272 140 L C -0.744 175.853 176.870 -0.455 0.000 1.187 140 L CA 0.841 54.971 54.840 -1.184 0.000 0.895 140 L CB 0.217 41.735 42.059 -0.902 0.000 1.147 140 L HN 0.524 nan 8.230 nan 0.000 0.483 141 Q N 4.053 123.628 119.800 -0.375 0.000 2.316 141 Q HA 0.598 4.936 4.340 -0.002 0.000 0.264 141 Q C -0.320 175.531 176.000 -0.249 0.000 0.987 141 Q CA -0.560 55.111 55.803 -0.220 0.000 0.852 141 Q CB 1.842 30.487 28.738 -0.155 0.000 1.287 141 Q HN 0.819 nan 8.270 nan 0.000 0.448 142 T N 0.000 114.425 114.554 -0.215 0.000 3.816 142 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 142 T CA 0.000 61.943 62.100 -0.262 0.000 1.349 142 T CB 0.000 68.543 68.868 -0.542 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658