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 1gqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.022 177.300 -0.464 0.000 1.155 1 P CA 0.000 62.915 63.100 -0.308 0.000 0.800 1 P CB 0.000 31.512 31.700 -0.314 0.000 0.726 2 H N 0.061 118.789 119.070 -0.571 0.000 2.587 2 H HA 0.596 5.152 4.556 0.000 0.000 0.325 2 H C -0.920 174.190 175.328 -0.363 0.000 1.012 2 H CA -0.512 55.289 56.048 -0.410 0.000 1.213 2 H CB 0.708 30.407 29.762 -0.105 0.000 1.431 2 H HN 0.148 nan 8.280 nan 0.000 0.492 3 F N 3.772 123.807 119.950 0.142 0.000 2.523 3 F HA 0.315 4.842 4.527 0.000 0.000 0.329 3 F C -0.341 175.196 175.800 -0.439 0.000 1.061 3 F CA -1.121 56.816 58.000 -0.105 0.000 0.967 3 F CB 1.817 40.792 39.000 -0.042 0.000 1.218 3 F HN 0.241 nan 8.300 nan 0.000 0.480 4 L N 3.684 124.640 121.223 -0.445 0.000 2.295 4 L HA 0.472 4.813 4.340 0.000 0.000 0.285 4 L C -1.038 175.643 176.870 -0.316 0.000 1.035 4 L CA -0.812 53.618 54.840 -0.683 0.000 0.806 4 L CB 1.148 42.668 42.059 -0.899 0.000 1.214 4 L HN 0.445 nan 8.230 nan 0.000 0.426 5 I N 6.713 127.098 120.570 -0.308 0.000 2.337 5 I HA 0.283 4.453 4.170 0.000 0.000 0.285 5 I C -0.134 175.970 176.117 -0.022 0.000 1.041 5 I CA -0.275 60.929 61.300 -0.159 0.000 1.199 5 I CB 1.178 39.008 38.000 -0.283 0.000 1.370 5 I HN 0.481 nan 8.210 nan 0.000 0.470 6 L N 7.202 128.442 121.223 0.028 0.000 2.280 6 L HA 0.445 4.785 4.340 0.000 0.000 0.287 6 L C -0.401 176.511 176.870 0.069 0.000 1.023 6 L CA -0.260 54.622 54.840 0.071 0.000 0.819 6 L CB 0.714 42.801 42.059 0.048 0.000 1.212 6 L HN 0.522 nan 8.230 nan 0.000 0.420 7 N N 3.018 121.747 118.700 0.048 0.000 2.342 7 N HA 0.416 5.156 4.740 0.000 0.000 0.293 7 N C -0.020 175.466 175.510 -0.040 0.000 1.026 7 N CA -0.271 52.792 53.050 0.022 0.000 0.857 7 N CB 2.461 40.968 38.487 0.034 0.000 1.256 7 N HN 0.677 nan 8.380 nan 0.000 0.484 8 G N 1.310 110.089 108.800 -0.035 0.000 2.510 8 G HA2 0.382 4.342 3.960 0.000 0.000 0.280 8 G HA3 0.382 4.342 3.960 0.000 0.000 0.280 8 G C -2.531 172.341 174.900 -0.047 0.000 1.386 8 G CA -0.958 44.114 45.100 -0.046 0.000 1.047 8 G HN 0.284 nan 8.290 nan 0.000 0.527 9 P HA 0.020 nan 4.420 nan 0.000 0.266 9 P C -0.150 177.133 177.300 -0.029 0.000 1.195 9 P CA 0.167 63.245 63.100 -0.036 0.000 0.768 9 P CB 0.591 32.273 31.700 -0.030 0.000 0.838 10 N N -0.442 118.233 118.700 -0.041 0.000 2.895 10 N HA -0.168 4.572 4.740 0.000 0.000 0.237 10 N C 1.088 176.553 175.510 -0.076 0.000 0.934 10 N CA 1.147 54.163 53.050 -0.056 0.000 0.984 10 N CB -2.057 36.403 38.487 -0.047 0.000 1.089 10 N HN 0.211 nan 8.380 nan 0.000 0.604 11 V N 2.385 122.264 119.914 -0.058 0.000 2.594 11 V HA -0.236 3.884 4.120 0.000 0.000 0.253 11 V C 2.265 178.320 176.094 -0.064 0.000 1.069 11 V CA 2.145 64.415 62.300 -0.049 0.000 1.082 11 V CB -0.482 31.337 31.823 -0.007 0.000 0.680 11 V HN 0.569 nan 8.190 nan 0.000 0.469 12 N N 0.995 119.652 118.700 -0.072 0.000 2.520 12 N HA -0.192 4.548 4.740 0.000 0.000 0.185 12 N C 1.508 176.971 175.510 -0.078 0.000 1.068 12 N CA 0.898 53.902 53.050 -0.076 0.000 0.911 12 N CB -0.342 38.100 38.487 -0.076 0.000 0.961 12 N HN 0.406 nan 8.380 nan 0.000 0.446 13 R N -0.024 120.421 120.500 -0.092 0.000 2.317 13 R HA 0.178 4.518 4.340 0.000 0.000 0.208 13 R C 0.044 176.265 176.300 -0.132 0.000 0.914 13 R CA -0.635 55.404 56.100 -0.102 0.000 1.060 13 R CB -0.360 29.878 30.300 -0.104 0.000 1.015 13 R HN 0.125 nan 8.270 nan 0.000 0.498 14 L N 1.563 122.703 121.223 -0.139 0.000 2.810 14 L HA -0.089 4.251 4.340 0.000 0.000 0.279 14 L C 1.371 178.199 176.870 -0.070 0.000 1.144 14 L CA 1.544 56.306 54.840 -0.130 0.000 0.998 14 L CB -0.531 41.491 42.059 -0.062 0.000 1.342 14 L HN 0.624 nan 8.230 nan 0.000 0.473 15 G N 1.325 110.094 108.800 -0.053 0.000 2.905 15 G HA2 -0.250 3.710 3.960 0.000 0.000 0.196 15 G HA3 -0.250 3.710 3.960 0.000 0.000 0.196 15 G C 1.007 175.902 174.900 -0.009 0.000 1.044 15 G CA 0.176 45.268 45.100 -0.014 0.000 0.778 15 G HN 0.528 nan 8.290 nan 0.000 0.474 16 S N 0.814 116.497 115.700 -0.028 0.000 2.442 16 S HA 0.154 4.624 4.470 0.000 0.000 0.236 16 S C 1.130 175.738 174.600 0.012 0.000 1.007 16 S CA 1.658 59.850 58.200 -0.013 0.000 0.965 16 S CB -0.146 63.036 63.200 -0.028 0.000 0.773 16 S HN 1.188 nan 8.310 nan 0.000 0.504 17 R N 0.493 121.013 120.500 0.033 0.000 2.844 17 R HA 0.427 4.767 4.340 0.000 0.000 0.264 17 R C -1.389 175.024 176.300 0.188 0.000 1.077 17 R CA -0.897 55.258 56.100 0.091 0.000 0.953 17 R CB 0.069 30.429 30.300 0.100 0.000 1.272 17 R HN -0.034 nan 8.270 nan 0.000 0.447 18 E N 0.832 121.155 120.200 0.205 0.000 1.477 18 E HA -0.150 4.200 4.350 0.000 0.000 0.193 18 E C -1.601 175.116 176.600 0.196 0.000 1.137 18 E CA -0.247 56.269 56.400 0.192 0.000 0.566 18 E CB 0.013 29.858 29.700 0.242 0.000 1.013 18 E HN 0.352 nan 8.360 nan 0.000 0.267 19 P HA -0.086 nan 4.420 nan 0.000 0.233 19 P C 0.388 177.704 177.300 0.026 0.000 1.167 19 P CA 0.789 63.944 63.100 0.093 0.000 0.770 19 P CB 0.364 32.102 31.700 0.063 0.000 0.837 20 E N -1.196 118.990 120.200 -0.023 0.000 2.318 20 E HA -0.020 4.330 4.350 0.000 0.000 0.193 20 E C 1.762 178.282 176.600 -0.133 0.000 0.998 20 E CA 0.448 56.813 56.400 -0.058 0.000 0.859 20 E CB -0.539 29.131 29.700 -0.051 0.000 0.812 20 E HN 0.028 nan 8.360 nan 0.000 0.492 21 V N -0.416 119.348 119.914 -0.249 0.000 2.500 21 V HA -0.030 4.090 4.120 0.000 0.000 0.243 21 V C 0.457 176.172 176.094 -0.633 0.000 1.039 21 V CA 1.151 63.118 62.300 -0.555 0.000 1.053 21 V CB -0.043 31.248 31.823 -0.886 0.000 0.695 21 V HN 0.225 nan 8.190 nan 0.000 0.463 22 F N 0.018 119.970 119.950 0.003 0.000 2.814 22 F HA 0.705 5.232 4.527 0.000 0.000 0.326 22 F C 1.047 176.854 175.800 0.011 0.000 1.159 22 F CA -0.279 57.727 58.000 0.009 0.000 1.234 22 F CB -0.230 38.780 39.000 0.016 0.000 1.016 22 F HN 0.160 nan 8.300 nan 0.000 0.510 23 G N 1.210 110.084 108.800 0.122 0.000 2.804 23 G HA2 -0.013 3.947 3.960 0.000 0.000 0.230 23 G HA3 -0.013 3.947 3.960 0.000 0.000 0.230 23 G C 0.617 175.575 174.900 0.097 0.000 1.386 23 G CA 0.199 45.351 45.100 0.087 0.000 0.875 23 G HN 0.699 nan 8.290 nan 0.000 0.557 24 R N -0.300 120.237 120.500 0.062 0.000 2.373 24 R HA 0.440 4.780 4.340 0.000 0.000 0.221 24 R C 1.522 177.843 176.300 0.035 0.000 0.893 24 R CA 1.700 57.830 56.100 0.050 0.000 1.049 24 R CB -0.791 29.530 30.300 0.034 0.000 1.119 24 R HN 1.248 nan 8.270 nan 0.000 0.535 25 Q N 0.806 120.626 119.800 0.032 0.000 2.524 25 Q HA 0.315 4.655 4.340 0.000 0.000 0.246 25 Q C 0.019 176.021 176.000 0.003 0.000 1.063 25 Q CA 0.285 56.096 55.803 0.013 0.000 0.945 25 Q CB 0.273 29.015 28.738 0.007 0.000 1.292 25 Q HN 0.368 nan 8.270 nan 0.000 0.518 26 T N -2.150 112.391 114.554 -0.021 0.000 2.937 26 T HA 0.271 4.621 4.350 0.000 0.000 0.283 26 T C 0.705 175.369 174.700 -0.060 0.000 1.012 26 T CA -0.913 61.164 62.100 -0.038 0.000 0.997 26 T CB 0.935 69.775 68.868 -0.047 0.000 1.136 26 T HN 0.579 nan 8.240 nan 0.000 0.551 27 L N 0.789 121.967 121.223 -0.076 0.000 2.083 27 L HA 0.042 4.382 4.340 0.000 0.000 0.209 27 L C 2.552 179.322 176.870 -0.165 0.000 1.083 27 L CA 2.096 56.870 54.840 -0.111 0.000 0.752 27 L CB -1.370 40.629 42.059 -0.100 0.000 0.899 27 L HN 0.948 nan 8.230 nan 0.000 0.433 28 T N -0.347 114.123 114.554 -0.141 0.000 2.708 28 T HA -0.157 4.193 4.350 0.000 0.000 0.266 28 T C 1.408 176.020 174.700 -0.147 0.000 1.037 28 T CA 1.530 63.536 62.100 -0.156 0.000 1.146 28 T CB -0.307 68.495 68.868 -0.110 0.000 0.865 28 T HN 0.428 nan 8.240 nan 0.000 0.435 29 D N 1.180 121.520 120.400 -0.101 0.000 2.106 29 D HA -0.093 4.547 4.640 0.000 0.000 0.191 29 D C 1.992 178.231 176.300 -0.102 0.000 0.997 29 D CA 1.056 55.008 54.000 -0.080 0.000 0.834 29 D CB -0.538 40.234 40.800 -0.047 0.000 0.956 29 D HN 0.405 nan 8.370 nan 0.000 0.448 30 I N 0.963 121.459 120.570 -0.123 0.000 2.286 30 I HA -0.230 3.940 4.170 0.000 0.000 0.248 30 I C 2.259 178.240 176.117 -0.227 0.000 1.115 30 I CA 1.175 62.386 61.300 -0.147 0.000 1.392 30 I CB -0.326 37.581 38.000 -0.154 0.000 1.065 30 I HN -0.002 nan 8.210 nan 0.000 0.418 31 E N 0.332 120.308 120.200 -0.373 0.000 2.110 31 E HA -0.172 4.178 4.350 0.000 0.000 0.193 31 E C 2.203 178.584 176.600 -0.364 0.000 0.988 31 E CA 1.728 57.716 56.400 -0.686 0.000 0.804 31 E CB -0.169 28.933 29.700 -0.997 0.000 0.745 31 E HN 0.458 nan 8.360 nan 0.000 0.458 32 T N 1.627 116.052 114.554 -0.215 0.000 2.708 32 T HA -0.142 4.208 4.350 0.000 0.000 0.266 32 T C 1.265 175.955 174.700 -0.016 0.000 1.037 32 T CA 1.594 63.639 62.100 -0.092 0.000 1.146 32 T CB -0.336 68.490 68.868 -0.070 0.000 0.865 32 T HN 0.208 nan 8.240 nan 0.000 0.435 33 D N 1.679 122.070 120.400 -0.016 0.000 2.117 33 D HA -0.056 4.584 4.640 0.000 0.000 0.197 33 D C 2.094 178.473 176.300 0.130 0.000 0.987 33 D CA 0.831 54.857 54.000 0.045 0.000 0.829 33 D CB -0.717 40.097 40.800 0.024 0.000 0.961 33 D HN 0.342 nan 8.370 nan 0.000 0.460 34 L N -0.048 121.247 121.223 0.120 0.000 2.201 34 L HA -0.112 4.228 4.340 0.000 0.000 0.212 34 L C 3.104 180.205 176.870 0.386 0.000 1.105 34 L CA 1.249 56.264 54.840 0.291 0.000 0.775 34 L CB -0.972 41.275 42.059 0.313 0.000 0.913 34 L HN 0.039 nan 8.230 nan 0.000 0.440 35 F N 0.355 120.457 119.950 0.254 0.000 2.046 35 F HA -0.270 4.257 4.527 0.000 0.000 0.297 35 F C 2.596 178.491 175.800 0.159 0.000 1.123 35 F CA 2.280 60.402 58.000 0.204 0.000 1.199 35 F CB -1.090 37.972 39.000 0.103 0.000 0.972 35 F HN 0.164 nan 8.300 nan 0.000 0.474 36 Q N -1.087 118.795 119.800 0.138 0.000 2.046 36 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 36 Q C 2.116 178.204 176.000 0.147 0.000 0.975 36 Q CA 1.683 57.555 55.803 0.114 0.000 0.836 36 Q CB -0.705 28.090 28.738 0.095 0.000 0.896 36 Q HN 0.692 nan 8.270 nan 0.000 0.428 37 F N 1.647 121.636 119.950 0.066 0.000 2.063 37 F HA -0.380 4.147 4.527 0.000 0.000 0.297 37 F C 2.075 177.924 175.800 0.082 0.000 1.099 37 F CA 1.914 59.959 58.000 0.076 0.000 1.220 37 F CB -0.573 38.480 39.000 0.089 0.000 0.972 37 F HN 0.057 nan 8.300 nan 0.000 0.487 38 A N -0.326 122.502 122.820 0.013 0.000 1.898 38 A HA -0.121 4.199 4.320 0.000 0.000 0.216 38 A C 2.015 179.535 177.584 -0.107 0.000 1.181 38 A CA 1.682 53.662 52.037 -0.095 0.000 0.620 38 A CB -1.280 17.778 19.000 0.097 0.000 0.819 38 A HN 0.420 nan 8.150 nan 0.000 0.442 39 E N -0.699 119.478 120.200 -0.038 0.000 2.035 39 E HA -0.257 4.093 4.350 0.000 0.000 0.204 39 E C 2.489 179.080 176.600 -0.016 0.000 1.025 39 E CA 1.573 57.949 56.400 -0.041 0.000 0.835 39 E CB -1.071 28.631 29.700 0.004 0.000 0.764 39 E HN 0.866 nan 8.360 nan 0.000 0.457 40 A N 0.050 122.854 122.820 -0.026 0.000 2.032 40 A HA -0.041 4.279 4.320 0.000 0.000 0.221 40 A C 2.317 179.869 177.584 -0.054 0.000 1.165 40 A CA 2.143 54.166 52.037 -0.024 0.000 0.645 40 A CB -0.779 18.200 19.000 -0.035 0.000 0.807 40 A HN 0.703 nan 8.150 nan 0.000 0.453 41 L N -2.993 118.140 121.223 -0.150 0.000 2.628 41 L HA 0.440 4.780 4.340 0.000 0.000 0.229 41 L C 1.020 177.910 176.870 0.033 0.000 1.137 41 L CA 0.978 55.752 54.840 -0.109 0.000 0.909 41 L CB -1.800 40.117 42.059 -0.238 0.000 1.137 41 L HN 0.656 nan 8.230 nan 0.000 0.470 42 H N -0.251 118.760 119.070 -0.099 0.000 2.750 42 H HA -0.115 4.441 4.556 0.000 0.000 0.327 42 H C -0.164 175.118 175.328 -0.077 0.000 1.199 42 H CA 0.906 56.910 56.048 -0.074 0.000 1.149 42 H CB -1.171 28.555 29.762 -0.059 0.000 1.543 42 H HN 0.965 nan 8.280 nan 0.000 0.427 43 I N -1.918 118.544 120.570 -0.180 0.000 2.894 43 I HA 0.537 4.707 4.170 0.000 0.000 0.302 43 I C -0.702 175.320 176.117 -0.157 0.000 1.188 43 I CA -1.258 59.955 61.300 -0.144 0.000 1.014 43 I CB 2.377 40.347 38.000 -0.049 0.000 1.242 43 I HN 0.095 nan 8.210 nan 0.000 0.430 44 Q N 4.249 123.942 119.800 -0.178 0.000 2.266 44 Q HA 0.761 5.101 4.340 0.000 0.000 0.261 44 Q C -1.373 174.686 176.000 0.098 0.000 0.985 44 Q CA -0.834 54.877 55.803 -0.152 0.000 0.873 44 Q CB 3.000 31.448 28.738 -0.483 0.000 1.306 44 Q HN 0.545 nan 8.270 nan 0.000 0.447 45 L N 0.961 122.260 121.223 0.126 0.000 2.401 45 L HA 0.626 4.966 4.340 0.000 0.000 0.266 45 L C -0.675 176.208 176.870 0.023 0.000 0.991 45 L CA -0.725 54.142 54.840 0.046 0.000 0.818 45 L CB 2.584 44.550 42.059 -0.154 0.000 1.321 45 L HN 0.604 nan 8.230 nan 0.000 0.413 46 T N 1.560 116.026 114.554 -0.147 0.000 2.841 46 T HA 0.612 4.962 4.350 0.000 0.000 0.283 46 T C -0.788 173.699 174.700 -0.355 0.000 1.000 46 T CA -0.345 61.709 62.100 -0.075 0.000 0.977 46 T CB 1.071 69.984 68.868 0.074 0.000 0.979 46 T HN 0.087 nan 8.240 nan 0.000 0.446 47 F N 2.603 122.592 119.950 0.065 0.000 2.421 47 F HA 0.735 5.262 4.527 0.000 0.000 0.337 47 F C -0.298 175.593 175.800 0.151 0.000 1.105 47 F CA -1.123 56.908 58.000 0.052 0.000 1.049 47 F CB 1.180 40.185 39.000 0.008 0.000 1.139 47 F HN 0.464 nan 8.300 nan 0.000 0.479 48 F N 3.713 123.729 119.950 0.111 0.000 2.588 48 F HA 0.399 4.926 4.527 -0.000 0.000 0.318 48 F C -1.308 174.524 175.800 0.053 0.000 1.155 48 F CA -0.482 57.557 58.000 0.066 0.000 0.967 48 F CB 1.439 40.452 39.000 0.022 0.000 1.236 48 F HN 0.401 nan 8.300 nan 0.000 0.455 49 Q N 4.128 123.504 119.800 -0.707 0.000 2.377 49 Q HA 0.683 5.023 4.340 0.000 0.000 0.271 49 Q C -1.783 173.738 176.000 -0.799 0.000 1.077 49 Q CA -0.375 55.091 55.803 -0.562 0.000 0.820 49 Q CB 2.335 30.920 28.738 -0.255 0.000 1.347 49 Q HN 0.821 nan 8.270 nan 0.000 0.444 50 S N 2.413 117.849 115.700 -0.440 0.000 2.543 50 S HA 0.373 4.843 4.470 0.000 0.000 0.274 50 S C -0.525 174.043 174.600 -0.053 0.000 1.149 50 S CA -0.537 57.522 58.200 -0.235 0.000 0.866 50 S CB 0.862 63.958 63.200 -0.174 0.000 1.111 50 S HN 0.695 nan 8.310 nan 0.000 0.457 51 N N 1.938 120.660 118.700 0.036 0.000 2.461 51 N HA 0.075 4.815 4.740 0.000 0.000 0.188 51 N C -0.416 175.057 175.510 -0.062 0.000 1.134 51 N CA 0.433 53.474 53.050 -0.014 0.000 0.878 51 N CB -0.109 38.347 38.487 -0.052 0.000 0.972 51 N HN 0.600 nan 8.380 nan 0.000 0.456 52 H N 0.394 119.451 119.070 -0.021 0.000 2.504 52 H HA 0.084 4.640 4.556 0.000 0.000 0.322 52 H C 0.863 176.188 175.328 -0.004 0.000 1.055 52 H CA -0.260 55.788 56.048 -0.001 0.000 1.231 52 H CB 2.190 31.963 29.762 0.019 0.000 1.417 52 H HN 0.201 nan 8.280 nan 0.000 0.472 53 E N 3.268 123.506 120.200 0.063 0.000 2.077 53 E HA -0.136 4.214 4.350 0.000 0.000 0.193 53 E C 1.980 178.597 176.600 0.030 0.000 0.989 53 E CA 1.194 57.599 56.400 0.007 0.000 0.800 53 E CB -0.121 29.558 29.700 -0.033 0.000 0.746 53 E HN 0.908 nan 8.360 nan 0.000 0.452 54 G N 0.654 109.493 108.800 0.066 0.000 2.422 54 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 54 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 54 G C 1.169 176.095 174.900 0.043 0.000 1.146 54 G CA 0.967 46.093 45.100 0.044 0.000 0.769 54 G HN 0.254 nan 8.290 nan 0.000 0.547 55 D N 0.542 121.006 120.400 0.106 0.000 2.144 55 D HA -0.044 4.596 4.640 0.000 0.000 0.200 55 D C 2.661 179.053 176.300 0.153 0.000 0.978 55 D CA 0.396 54.483 54.000 0.145 0.000 0.833 55 D CB -0.184 40.771 40.800 0.259 0.000 0.961 55 D HN 0.299 nan 8.370 nan 0.000 0.470 56 L N 0.353 121.647 121.223 0.117 0.000 2.093 56 L HA -0.062 4.278 4.340 0.000 0.000 0.208 56 L C 2.491 179.347 176.870 -0.023 0.000 1.085 56 L CA 0.657 55.545 54.840 0.079 0.000 0.755 56 L CB -0.355 41.726 42.059 0.036 0.000 0.904 56 L HN 0.019 nan 8.230 nan 0.000 0.435 57 I N 0.068 120.588 120.570 -0.085 0.000 2.202 57 I HA -0.277 3.893 4.170 0.000 0.000 0.242 57 I C 2.216 178.095 176.117 -0.397 0.000 1.091 57 I CA 1.222 62.373 61.300 -0.247 0.000 1.368 57 I CB -0.412 37.452 38.000 -0.226 0.000 1.058 57 I HN 0.245 nan 8.210 nan 0.000 0.410 58 D N 1.300 121.574 120.400 -0.209 0.000 2.116 58 D HA -0.196 4.444 4.640 0.000 0.000 0.193 58 D C 2.246 178.490 176.300 -0.093 0.000 0.998 58 D CA 1.757 55.677 54.000 -0.134 0.000 0.836 58 D CB -0.289 40.478 40.800 -0.054 0.000 0.951 58 D HN 0.359 nan 8.370 nan 0.000 0.449 59 A N 0.522 123.290 122.820 -0.086 0.000 1.908 59 A HA -0.160 4.160 4.320 0.000 0.000 0.218 59 A C 2.412 179.988 177.584 -0.013 0.000 1.181 59 A CA 1.048 53.038 52.037 -0.079 0.000 0.627 59 A CB -0.728 18.232 19.000 -0.067 0.000 0.818 59 A HN 0.212 nan 8.150 nan 0.000 0.445 60 I N -1.254 119.300 120.570 -0.026 0.000 2.202 60 I HA -0.272 3.898 4.170 0.000 0.000 0.242 60 I C 2.404 178.586 176.117 0.109 0.000 1.091 60 I CA 1.625 62.939 61.300 0.024 0.000 1.368 60 I CB -0.595 37.406 38.000 0.001 0.000 1.058 60 I HN 0.471 nan 8.210 nan 0.000 0.410 61 H N 0.280 119.363 119.070 0.022 0.000 2.319 61 H HA -0.194 4.362 4.556 0.000 0.000 0.299 61 H C 1.946 177.281 175.328 0.013 0.000 1.092 61 H CA 1.383 57.441 56.048 0.017 0.000 1.302 61 H CB 0.011 29.779 29.762 0.011 0.000 1.373 61 H HN 0.400 nan 8.280 nan 0.000 0.497 62 E N 0.367 120.646 120.200 0.131 0.000 2.358 62 E HA -0.041 4.309 4.350 0.000 0.000 0.195 62 E C 2.316 178.953 176.600 0.061 0.000 1.010 62 E CA 0.369 56.806 56.400 0.062 0.000 0.856 62 E CB 0.131 29.843 29.700 0.019 0.000 0.795 62 E HN 0.440 nan 8.360 nan 0.000 0.504 63 A N 1.421 124.315 122.820 0.124 0.000 1.908 63 A HA -0.286 4.034 4.320 0.000 0.000 0.218 63 A C 2.048 179.712 177.584 0.134 0.000 1.181 63 A CA 1.772 53.950 52.037 0.234 0.000 0.627 63 A CB -0.440 18.698 19.000 0.229 0.000 0.818 63 A HN 0.204 nan 8.150 nan 0.000 0.445 64 E N 0.220 120.471 120.200 0.085 0.000 2.187 64 E HA -0.220 4.130 4.350 0.000 0.000 0.199 64 E C 1.526 178.131 176.600 0.008 0.000 1.004 64 E CA 1.821 58.252 56.400 0.052 0.000 0.813 64 E CB -0.165 29.561 29.700 0.043 0.000 0.736 64 E HN 0.746 nan 8.360 nan 0.000 0.468 65 E N -1.154 119.028 120.200 -0.030 0.000 2.463 65 E HA 0.025 4.375 4.350 0.000 0.000 0.193 65 E C 1.178 177.693 176.600 -0.141 0.000 1.041 65 E CA 0.026 56.387 56.400 -0.065 0.000 0.879 65 E CB 0.421 30.085 29.700 -0.059 0.000 0.997 65 E HN 0.284 nan 8.360 nan 0.000 0.478 66 Q N -0.893 118.765 119.800 -0.237 0.000 2.104 66 Q HA 0.094 4.434 4.340 0.000 0.000 0.240 66 Q C -0.552 175.082 176.000 -0.611 0.000 0.743 66 Q CA -0.015 55.495 55.803 -0.488 0.000 0.920 66 Q CB 0.732 29.027 28.738 -0.739 0.000 1.198 66 Q HN 0.108 nan 8.270 nan 0.000 0.465 67 Y N -0.337 119.919 120.300 -0.072 0.000 2.630 67 Y HA 0.367 4.917 4.550 0.000 0.000 0.337 67 Y C 0.963 176.867 175.900 0.006 0.000 1.051 67 Y CA -0.473 57.573 58.100 -0.091 0.000 1.121 67 Y CB 1.950 40.336 38.460 -0.123 0.000 1.299 67 Y HN 0.037 nan 8.280 nan 0.000 0.498 68 S N -1.208 114.628 115.700 0.228 0.000 2.539 68 S HA 0.609 5.079 4.470 0.000 0.000 0.221 68 S C 0.333 175.147 174.600 0.357 0.000 0.987 68 S CA 0.193 58.532 58.200 0.231 0.000 0.929 68 S CB 0.270 63.566 63.200 0.160 0.000 0.832 68 S HN 1.020 nan 8.310 nan 0.000 0.492 69 G N 0.478 109.545 108.800 0.445 0.000 2.523 69 G HA2 0.579 4.540 3.960 0.000 0.000 0.291 69 G HA3 0.579 4.540 3.960 0.000 0.000 0.291 69 G C -2.041 172.942 174.900 0.138 0.000 1.450 69 G CA -0.924 44.319 45.100 0.239 0.000 0.790 69 G HN 0.255 nan 8.290 nan 0.000 0.496 70 I N 0.132 120.706 120.570 0.006 0.000 2.569 70 I HA 0.421 4.591 4.170 0.000 0.000 0.290 70 I C -0.656 175.422 176.117 -0.064 0.000 1.088 70 I CA -1.139 60.134 61.300 -0.046 0.000 1.047 70 I CB 2.474 40.456 38.000 -0.031 0.000 1.237 70 I HN 0.219 nan 8.210 nan 0.000 0.421 71 V N 6.331 126.207 119.914 -0.063 0.000 2.347 71 V HA 0.364 4.484 4.120 0.000 0.000 0.280 71 V C -0.427 175.658 176.094 -0.016 0.000 1.021 71 V CA -0.543 61.734 62.300 -0.038 0.000 0.847 71 V CB 1.652 33.488 31.823 0.022 0.000 0.990 71 V HN 0.402 nan 8.190 nan 0.000 0.444 72 L N 5.431 126.621 121.223 -0.054 0.000 2.305 72 L HA 0.642 4.982 4.340 0.000 0.000 0.284 72 L C -0.331 176.450 176.870 -0.149 0.000 1.013 72 L CA 0.056 54.857 54.840 -0.065 0.000 0.819 72 L CB 1.518 43.539 42.059 -0.063 0.000 1.227 72 L HN 0.617 nan 8.230 nan 0.000 0.417 73 N N 6.681 125.311 118.700 -0.116 0.000 2.626 73 N HA 0.462 5.202 4.740 0.000 0.000 0.249 73 N C -2.323 173.105 175.510 -0.136 0.000 1.021 73 N CA -2.110 50.799 53.050 -0.236 0.000 0.886 73 N CB 1.735 40.122 38.487 -0.167 0.000 1.149 73 N HN 0.390 nan 8.380 nan 0.000 0.517 74 P HA 0.168 nan 4.420 nan 0.000 0.249 74 P C 0.806 178.078 177.300 -0.046 0.000 1.229 74 P CA 0.417 63.466 63.100 -0.085 0.000 0.788 74 P CB 0.080 31.720 31.700 -0.100 0.000 1.072 75 G N 1.233 110.038 108.800 0.008 0.000 2.575 75 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 75 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 75 G C 1.123 176.067 174.900 0.074 0.000 1.264 75 G CA 0.269 45.415 45.100 0.076 0.000 0.935 75 G HN 0.322 nan 8.290 nan 0.000 0.568 76 A N -0.717 122.176 122.820 0.120 0.000 2.178 76 A HA 0.239 4.559 4.320 0.000 0.000 0.218 76 A C 2.567 180.171 177.584 0.033 0.000 1.157 76 A CA 1.950 54.115 52.037 0.213 0.000 0.689 76 A CB -0.366 18.871 19.000 0.395 0.000 0.787 76 A HN 0.955 nan 8.150 nan 0.000 0.465 77 L N -0.662 120.455 121.223 -0.176 0.000 2.261 77 L HA -0.183 4.157 4.340 0.000 0.000 0.216 77 L C 2.790 179.404 176.870 -0.427 0.000 1.114 77 L CA 1.255 55.796 54.840 -0.497 0.000 0.777 77 L CB -0.475 41.369 42.059 -0.359 0.000 0.910 77 L HN 0.531 nan 8.230 nan 0.000 0.440 78 S N -0.620 114.859 115.700 -0.369 0.000 2.402 78 S HA -0.214 4.256 4.470 0.000 0.000 0.233 78 S C 1.815 176.181 174.600 -0.390 0.000 1.030 78 S CA 1.270 59.235 58.200 -0.391 0.000 1.003 78 S CB -0.276 62.617 63.200 -0.512 0.000 0.813 78 S HN 0.533 nan 8.310 nan 0.000 0.477 79 H N -1.146 117.965 119.070 0.067 0.000 2.548 79 H HA 0.163 4.719 4.556 0.000 0.000 0.265 79 H C 1.098 176.516 175.328 0.151 0.000 0.969 79 H CA 1.162 57.295 56.048 0.142 0.000 1.155 79 H CB -0.104 29.836 29.762 0.296 0.000 1.394 79 H HN 0.899 nan 8.280 nan 0.000 0.570 80 Y N -2.640 117.600 120.300 -0.099 0.000 2.673 80 Y HA 0.333 4.883 4.550 0.000 0.000 0.289 80 Y C 0.624 176.349 175.900 -0.291 0.000 0.975 80 Y CA -0.333 57.648 58.100 -0.199 0.000 1.163 80 Y CB 0.136 38.560 38.460 -0.059 0.000 1.425 80 Y HN -0.072 nan 8.280 nan 0.000 0.588 81 S N 1.626 117.043 115.700 -0.471 0.000 3.530 81 S HA 0.177 4.647 4.470 0.000 0.000 0.279 81 S C 0.387 174.867 174.600 -0.200 0.000 1.280 81 S CA -0.408 57.584 58.200 -0.347 0.000 0.946 81 S CB -0.878 62.094 63.200 -0.379 0.000 1.501 81 S HN 0.477 nan 8.310 nan 0.000 0.498 82 Y N 2.478 122.778 120.300 -0.000 0.000 2.315 82 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 82 Y C 2.497 178.403 175.900 0.010 0.000 1.154 82 Y CA 1.015 59.126 58.100 0.018 0.000 1.229 82 Y CB -0.242 38.241 38.460 0.039 0.000 0.980 82 Y HN 0.781 nan 8.280 nan 0.000 0.540 83 A N 0.045 122.938 122.820 0.122 0.000 1.969 83 A HA -0.139 4.181 4.320 0.000 0.000 0.218 83 A C 2.126 179.732 177.584 0.037 0.000 1.169 83 A CA 1.463 53.546 52.037 0.076 0.000 0.635 83 A CB -0.764 18.265 19.000 0.048 0.000 0.810 83 A HN 0.529 nan 8.150 nan 0.000 0.445 84 I N -1.422 119.143 120.570 -0.009 0.000 2.584 84 I HA -0.129 4.041 4.170 0.000 0.000 0.255 84 I C 2.615 178.737 176.117 0.009 0.000 1.145 84 I CA 0.747 62.031 61.300 -0.026 0.000 1.462 84 I CB -0.264 37.692 38.000 -0.073 0.000 1.102 84 I HN 0.376 nan 8.210 nan 0.000 0.433 85 R N 1.362 121.878 120.500 0.028 0.000 2.082 85 R HA -0.235 4.105 4.340 0.000 0.000 0.234 85 R C 1.742 178.092 176.300 0.082 0.000 1.136 85 R CA 2.396 58.535 56.100 0.065 0.000 0.935 85 R CB -0.329 30.046 30.300 0.125 0.000 0.842 85 R HN 0.227 nan 8.270 nan 0.000 0.430 86 D N 0.249 120.710 120.400 0.102 0.000 2.149 86 D HA -0.135 4.505 4.640 0.000 0.000 0.198 86 D C 1.732 178.098 176.300 0.109 0.000 0.990 86 D CA 1.472 55.530 54.000 0.097 0.000 0.839 86 D CB -0.284 40.574 40.800 0.097 0.000 0.948 86 D HN 0.433 nan 8.370 nan 0.000 0.460 87 A N 0.408 123.302 122.820 0.124 0.000 1.883 87 A HA -0.171 4.149 4.320 0.000 0.000 0.217 87 A C 2.519 180.183 177.584 0.134 0.000 1.186 87 A CA 1.442 53.586 52.037 0.177 0.000 0.624 87 A CB -0.842 18.192 19.000 0.056 0.000 0.822 87 A HN 0.160 nan 8.150 nan 0.000 0.444 88 V N -0.175 119.786 119.914 0.078 0.000 2.392 88 V HA -0.220 3.900 4.120 0.000 0.000 0.249 88 V C 2.701 178.835 176.094 0.066 0.000 1.059 88 V CA 2.328 64.666 62.300 0.063 0.000 1.051 88 V CB -0.705 31.142 31.823 0.040 0.000 0.658 88 V HN 0.551 nan 8.190 nan 0.000 0.455 89 S N 0.237 115.976 115.700 0.066 0.000 2.453 89 S HA -0.116 4.354 4.470 0.000 0.000 0.231 89 S C 2.062 176.693 174.600 0.052 0.000 1.005 89 S CA 1.317 59.551 58.200 0.056 0.000 0.949 89 S CB -0.212 63.021 63.200 0.055 0.000 0.774 89 S HN 0.811 nan 8.310 nan 0.000 0.510 90 S N 1.129 116.867 115.700 0.064 0.000 2.603 90 S HA 0.175 4.645 4.470 0.000 0.000 0.220 90 S C 0.560 175.179 174.600 0.032 0.000 0.967 90 S CA -0.492 57.731 58.200 0.038 0.000 0.920 90 S CB -0.693 62.522 63.200 0.025 0.000 0.773 90 S HN 0.593 nan 8.310 nan 0.000 0.529 91 I N -1.371 119.231 120.570 0.055 0.000 2.910 91 I HA 0.646 4.816 4.170 0.000 0.000 0.310 91 I C 0.900 177.046 176.117 0.048 0.000 1.043 91 I CA -0.716 60.616 61.300 0.053 0.000 1.053 91 I CB 1.968 40.014 38.000 0.078 0.000 1.242 91 I HN 0.042 nan 8.210 nan 0.000 0.452 92 S N 3.452 119.179 115.700 0.046 0.000 2.503 92 S HA 0.312 4.782 4.470 0.000 0.000 0.217 92 S C 0.688 175.322 174.600 0.056 0.000 0.999 92 S CA -0.412 57.815 58.200 0.045 0.000 0.914 92 S CB -0.444 62.778 63.200 0.036 0.000 0.782 92 S HN 0.558 nan 8.310 nan 0.000 0.520 93 L N 3.091 124.355 121.223 0.067 0.000 2.461 93 L HA 0.302 4.642 4.340 0.000 0.000 0.272 93 L C -2.135 174.780 176.870 0.075 0.000 1.197 93 L CA -1.699 53.190 54.840 0.081 0.000 0.836 93 L CB -0.261 41.858 42.059 0.100 0.000 1.105 93 L HN 0.116 nan 8.230 nan 0.000 0.477 94 P HA 0.164 nan 4.420 nan 0.000 0.276 94 P C -0.863 176.476 177.300 0.065 0.000 1.243 94 P CA -0.128 63.022 63.100 0.084 0.000 0.768 94 P CB 1.239 32.998 31.700 0.098 0.000 0.856 95 V N 4.724 124.668 119.914 0.050 0.000 2.555 95 V HA 0.356 4.476 4.120 0.000 0.000 0.302 95 V C 0.250 176.339 176.094 -0.007 0.000 1.038 95 V CA -0.736 61.573 62.300 0.015 0.000 0.887 95 V CB 2.282 34.112 31.823 0.011 0.000 0.991 95 V HN 0.282 nan 8.190 nan 0.000 0.434 96 V N 3.513 123.403 119.914 -0.040 0.000 2.540 96 V HA 0.418 4.538 4.120 0.000 0.000 0.302 96 V C -0.060 175.974 176.094 -0.100 0.000 1.035 96 V CA -0.689 61.559 62.300 -0.086 0.000 0.873 96 V CB 1.806 33.563 31.823 -0.110 0.000 0.992 96 V HN 0.956 nan 8.190 nan 0.000 0.428 97 E N 3.237 123.376 120.200 -0.102 0.000 2.259 97 E HA 0.570 4.920 4.350 0.000 0.000 0.281 97 E C -1.481 175.009 176.600 -0.183 0.000 1.027 97 E CA -0.303 56.023 56.400 -0.125 0.000 0.838 97 E CB 1.580 31.250 29.700 -0.049 0.000 1.066 97 E HN 0.497 nan 8.360 nan 0.000 0.401 98 V N 5.603 125.314 119.914 -0.338 0.000 2.638 98 V HA 0.330 4.450 4.120 0.000 0.000 0.306 98 V C -0.771 174.924 176.094 -0.664 0.000 1.052 98 V CA -0.794 61.254 62.300 -0.420 0.000 0.885 98 V CB 1.798 33.316 31.823 -0.510 0.000 0.999 98 V HN 0.706 nan 8.190 nan 0.000 0.424 99 H N 4.663 123.611 119.070 -0.203 0.000 2.667 99 H HA 0.409 4.965 4.556 0.000 0.000 0.353 99 H C -0.005 175.244 175.328 -0.132 0.000 1.072 99 H CA -0.606 55.354 56.048 -0.146 0.000 1.214 99 H CB 2.661 32.361 29.762 -0.103 0.000 1.600 99 H HN 0.397 nan 8.280 nan 0.000 0.527 100 L N 1.834 123.070 121.223 0.021 0.000 2.007 100 L HA -0.107 4.233 4.340 0.000 0.000 0.205 100 L C 1.442 178.338 176.870 0.044 0.000 1.073 100 L CA 1.277 56.139 54.840 0.037 0.000 0.744 100 L CB -0.389 41.742 42.059 0.119 0.000 0.898 100 L HN 0.547 nan 8.230 nan 0.000 0.435 101 S N -0.354 115.392 115.700 0.077 0.000 2.614 101 S HA 0.081 4.551 4.470 0.000 0.000 0.265 101 S C 0.367 174.917 174.600 -0.082 0.000 1.303 101 S CA -0.671 57.505 58.200 -0.040 0.000 1.000 101 S CB 0.418 63.548 63.200 -0.117 0.000 0.935 101 S HN 0.255 nan 8.310 nan 0.000 0.551 102 N N 1.549 120.176 118.700 -0.121 0.000 2.605 102 N HA 0.133 4.873 4.740 0.000 0.000 0.258 102 N C 0.947 176.318 175.510 -0.230 0.000 1.156 102 N CA -0.255 52.712 53.050 -0.137 0.000 1.008 102 N CB -0.726 37.714 38.487 -0.079 0.000 1.354 102 N HN 0.707 nan 8.380 nan 0.000 0.509 103 L N 2.418 123.414 121.223 -0.380 0.000 2.081 103 L HA -0.256 4.084 4.340 0.000 0.000 0.212 103 L C 1.208 177.808 176.870 -0.449 0.000 1.080 103 L CA 1.414 55.980 54.840 -0.457 0.000 0.754 103 L CB -0.560 41.114 42.059 -0.641 0.000 0.893 103 L HN 0.570 nan 8.230 nan 0.000 0.433 104 Y N -0.387 119.728 120.300 -0.309 0.000 2.497 104 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 104 Y C 2.347 178.005 175.900 -0.403 0.000 1.137 104 Y CA 0.362 58.092 58.100 -0.616 0.000 1.285 104 Y CB -0.337 37.864 38.460 -0.433 0.000 0.991 104 Y HN 0.155 nan 8.280 nan 0.000 0.556 105 A N -0.334 122.428 122.820 -0.097 0.000 2.308 105 A HA 0.230 4.550 4.320 0.000 0.000 0.217 105 A C 1.178 178.750 177.584 -0.019 0.000 1.216 105 A CA -0.236 51.775 52.037 -0.043 0.000 0.864 105 A CB 0.004 18.968 19.000 -0.059 0.000 0.902 105 A HN 0.240 nan 8.150 nan 0.000 0.499 106 R N -0.109 120.384 120.500 -0.011 0.000 2.936 106 R HA 0.442 4.782 4.340 0.000 0.000 0.218 106 R C -0.627 175.643 176.300 -0.051 0.000 1.528 106 R CA -0.928 55.138 56.100 -0.056 0.000 1.005 106 R CB 0.014 30.230 30.300 -0.140 0.000 2.099 106 R HN 0.226 nan 8.270 nan 0.000 0.527 107 E N 1.612 121.682 120.200 -0.216 0.000 2.467 107 E HA -0.140 4.210 4.350 0.000 0.000 0.264 107 E C 0.565 176.802 176.600 -0.605 0.000 1.020 107 E CA 0.350 56.553 56.400 -0.328 0.000 0.945 107 E CB 0.380 29.896 29.700 -0.307 0.000 0.942 107 E HN 0.506 nan 8.360 nan 0.000 0.449 108 E N 2.031 121.874 120.200 -0.595 0.000 2.130 108 E HA -0.265 4.085 4.350 0.000 0.000 0.196 108 E C 1.483 177.695 176.600 -0.646 0.000 0.998 108 E CA 1.405 57.276 56.400 -0.881 0.000 0.806 108 E CB -0.167 29.308 29.700 -0.375 0.000 0.738 108 E HN 0.704 nan 8.360 nan 0.000 0.459 109 F N 0.102 119.837 119.950 -0.358 0.000 2.333 109 F HA 0.003 4.530 4.527 0.000 0.000 0.300 109 F C 1.766 177.282 175.800 -0.473 0.000 1.083 109 F CA 0.653 58.479 58.000 -0.290 0.000 1.395 109 F CB -0.262 38.616 39.000 -0.203 0.000 1.056 109 F HN -0.150 nan 8.300 nan 0.000 0.529 110 R N -0.212 119.586 120.500 -1.171 0.000 2.299 110 R HA 0.057 4.397 4.340 0.000 0.000 0.197 110 R C 1.194 177.252 176.300 -0.404 0.000 0.971 110 R CA 0.686 56.077 56.100 -1.181 0.000 1.030 110 R CB -0.679 29.104 30.300 -0.861 0.000 0.932 110 R HN 0.570 nan 8.270 nan 0.000 0.477 111 H N 0.175 119.054 119.070 -0.320 0.000 2.547 111 H HA 0.031 4.587 4.556 0.000 0.000 0.266 111 H C 0.601 175.989 175.328 0.100 0.000 0.988 111 H CA -0.084 55.948 56.048 -0.027 0.000 1.147 111 H CB 0.419 30.215 29.762 0.057 0.000 1.365 111 H HN 0.088 nan 8.280 nan 0.000 0.589 112 Q N 1.449 121.360 119.800 0.185 0.000 2.356 112 Q HA 0.275 4.615 4.340 0.000 0.000 0.270 112 Q C -1.269 174.882 176.000 0.252 0.000 1.058 112 Q CA -0.716 55.208 55.803 0.202 0.000 0.802 112 Q CB 2.527 31.361 28.738 0.159 0.000 1.303 112 Q HN 0.032 nan 8.270 nan 0.000 0.444 113 S N 1.934 117.737 115.700 0.171 0.000 2.462 113 S HA 0.362 4.832 4.470 0.000 0.000 0.294 113 S C 0.735 175.371 174.600 0.060 0.000 1.144 113 S CA -0.194 58.066 58.200 0.099 0.000 1.088 113 S CB 0.971 64.211 63.200 0.067 0.000 1.009 113 S HN 0.649 nan 8.310 nan 0.000 0.484 114 V N 4.076 123.978 119.914 -0.019 0.000 3.608 114 V HA 0.332 4.452 4.120 0.000 0.000 0.269 114 V C 1.201 177.296 176.094 0.002 0.000 1.245 114 V CA 0.687 62.964 62.300 -0.038 0.000 1.138 114 V CB -0.795 30.816 31.823 -0.353 0.000 0.841 114 V HN 0.850 nan 8.190 nan 0.000 0.451 115 I N 0.974 121.536 120.570 -0.014 0.000 2.867 115 I HA 0.201 4.371 4.170 0.000 0.000 0.265 115 I C 2.792 178.923 176.117 0.024 0.000 1.162 115 I CA 1.021 62.322 61.300 0.001 0.000 1.471 115 I CB -0.345 37.637 38.000 -0.029 0.000 1.123 115 I HN 0.279 nan 8.210 nan 0.000 0.440 116 A N 1.799 124.638 122.820 0.031 0.000 1.978 116 A HA -0.106 4.214 4.320 0.000 0.000 0.220 116 A C -0.123 177.482 177.584 0.034 0.000 1.170 116 A CA 1.590 53.646 52.037 0.032 0.000 0.636 116 A CB -1.806 17.222 19.000 0.047 0.000 0.810 116 A HN 0.263 nan 8.150 nan 0.000 0.448 117 P HA -0.095 nan 4.420 nan 0.000 0.220 117 P C 1.275 178.600 177.300 0.042 0.000 1.148 117 P CA 1.733 64.862 63.100 0.048 0.000 0.803 117 P CB -0.145 31.594 31.700 0.065 0.000 0.782 118 V N -5.622 114.317 119.914 0.043 0.000 3.578 118 V HA 0.558 4.678 4.120 0.000 0.000 0.290 118 V C 0.781 176.895 176.094 0.033 0.000 1.376 118 V CA -0.008 62.317 62.300 0.041 0.000 1.083 118 V CB -0.727 31.127 31.823 0.051 0.000 0.911 118 V HN -0.064 nan 8.190 nan 0.000 0.433 119 A N 0.618 123.452 122.820 0.022 0.000 2.242 119 A HA 0.611 4.931 4.320 0.000 0.000 0.304 119 A C 1.300 178.888 177.584 0.006 0.000 1.100 119 A CA -0.448 51.596 52.037 0.012 0.000 0.860 119 A CB 0.701 19.698 19.000 -0.006 0.000 1.168 119 A HN 0.124 nan 8.150 nan 0.000 0.503 120 K N -0.324 120.077 120.400 0.002 0.000 2.057 120 K HA 0.079 4.399 4.320 0.000 0.000 0.206 120 K C 0.975 177.525 176.600 -0.083 0.000 1.050 120 K CA 1.474 57.759 56.287 -0.004 0.000 0.935 120 K CB -0.247 32.283 32.500 0.050 0.000 0.715 120 K HN 0.907 nan 8.250 nan 0.000 0.439 121 G N -0.527 108.197 108.800 -0.127 0.000 2.490 121 G HA2 0.304 4.264 3.960 0.000 0.000 0.308 121 G HA3 0.304 4.264 3.960 0.000 0.000 0.308 121 G C -1.858 172.972 174.900 -0.116 0.000 1.286 121 G CA -0.570 44.445 45.100 -0.141 0.000 0.825 121 G HN 0.046 nan 8.290 nan 0.000 0.479 122 Q N -0.855 118.887 119.800 -0.098 0.000 2.377 122 Q HA 0.650 4.990 4.340 0.000 0.000 0.279 122 Q C -1.826 174.143 176.000 -0.052 0.000 1.049 122 Q CA -0.739 55.031 55.803 -0.056 0.000 0.825 122 Q CB 2.438 31.187 28.738 0.018 0.000 1.401 122 Q HN 0.534 nan 8.270 nan 0.000 0.404 123 I N 2.942 123.479 120.570 -0.055 0.000 2.418 123 I HA 0.511 4.681 4.170 0.000 0.000 0.287 123 I C -0.971 175.134 176.117 -0.020 0.000 1.008 123 I CA -0.892 60.378 61.300 -0.050 0.000 1.104 123 I CB 1.977 39.922 38.000 -0.092 0.000 1.264 123 I HN 0.292 nan 8.210 nan 0.000 0.438 124 V N 4.609 124.536 119.914 0.021 0.000 2.709 124 V HA 0.686 4.806 4.120 0.000 0.000 0.308 124 V C 0.733 176.829 176.094 0.003 0.000 1.062 124 V CA 0.054 62.363 62.300 0.015 0.000 0.901 124 V CB 1.618 33.437 31.823 -0.007 0.000 1.003 124 V HN 1.022 nan 8.190 nan 0.000 0.425 125 G N 3.715 112.502 108.800 -0.023 0.000 2.195 125 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 125 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 125 G C 0.383 175.271 174.900 -0.020 0.000 0.984 125 G CA 0.325 45.410 45.100 -0.025 0.000 0.633 125 G HN 0.674 nan 8.290 nan 0.000 0.525 126 L N 1.142 122.351 121.223 -0.024 0.000 2.728 126 L HA 0.468 4.808 4.340 0.000 0.000 0.235 126 L C 1.791 178.651 176.870 -0.017 0.000 1.197 126 L CA 0.165 54.992 54.840 -0.021 0.000 0.992 126 L CB -0.747 41.297 42.059 -0.025 0.000 1.263 126 L HN 0.934 nan 8.230 nan 0.000 0.484 127 G N 0.919 109.713 108.800 -0.009 0.000 2.601 127 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 127 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 127 G C 0.829 175.747 174.900 0.030 0.000 1.289 127 G CA 0.088 45.200 45.100 0.020 0.000 0.920 127 G HN 0.296 nan 8.290 nan 0.000 0.571 128 A N -1.081 121.788 122.820 0.081 0.000 2.067 128 A HA 0.140 4.460 4.320 0.000 0.000 0.219 128 A C 2.094 179.755 177.584 0.129 0.000 1.158 128 A CA 2.395 54.535 52.037 0.172 0.000 0.661 128 A CB -0.439 18.652 19.000 0.151 0.000 0.801 128 A HN 1.247 nan 8.150 nan 0.000 0.452 129 E N 0.364 120.585 120.200 0.035 0.000 2.209 129 E HA -0.110 4.240 4.350 0.000 0.000 0.196 129 E C 1.871 178.453 176.600 -0.030 0.000 0.993 129 E CA 1.386 57.778 56.400 -0.013 0.000 0.819 129 E CB -0.737 28.954 29.700 -0.015 0.000 0.745 129 E HN 0.444 nan 8.360 nan 0.000 0.477 130 G N -0.803 107.968 108.800 -0.047 0.000 2.450 130 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 130 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 130 G C 1.187 176.016 174.900 -0.118 0.000 1.130 130 G CA 1.086 46.120 45.100 -0.110 0.000 0.760 130 G HN 0.385 nan 8.290 nan 0.000 0.557 131 Y N 0.788 121.038 120.300 -0.083 0.000 2.181 131 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 131 Y C 2.942 178.762 175.900 -0.132 0.000 1.146 131 Y CA 1.626 59.675 58.100 -0.084 0.000 1.164 131 Y CB 0.021 38.451 38.460 -0.050 0.000 0.982 131 Y HN 0.128 nan 8.280 nan 0.000 0.515 132 K N -0.007 120.341 120.400 -0.087 0.000 2.057 132 K HA -0.107 4.213 4.320 0.000 0.000 0.206 132 K C 1.889 178.434 176.600 -0.092 0.000 1.050 132 K CA 1.201 57.266 56.287 -0.370 0.000 0.935 132 K CB -0.275 31.792 32.500 -0.723 0.000 0.715 132 K HN 0.277 nan 8.250 nan 0.000 0.439 133 L N 0.451 121.646 121.223 -0.046 0.000 2.141 133 L HA -0.143 4.197 4.340 0.000 0.000 0.209 133 L C 2.537 179.431 176.870 0.040 0.000 1.094 133 L CA 0.974 55.823 54.840 0.015 0.000 0.763 133 L CB -0.567 41.488 42.059 -0.006 0.000 0.908 133 L HN 0.214 nan 8.230 nan 0.000 0.437 134 A N -0.320 122.504 122.820 0.007 0.000 1.897 134 A HA -0.093 4.227 4.320 0.000 0.000 0.215 134 A C 2.320 179.918 177.584 0.023 0.000 1.181 134 A CA 1.183 53.225 52.037 0.009 0.000 0.620 134 A CB -0.649 18.321 19.000 -0.049 0.000 0.821 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 V N 0.237 120.170 119.914 0.031 0.000 2.407 135 V HA -0.274 3.846 4.120 0.000 0.000 0.248 135 V C 2.639 178.783 176.094 0.083 0.000 1.055 135 V CA 2.226 64.540 62.300 0.023 0.000 1.049 135 V CB -0.823 31.159 31.823 0.265 0.000 0.662 135 V HN 0.519 nan 8.190 nan 0.000 0.455 136 R N -1.205 119.396 120.500 0.168 0.000 2.075 136 R HA -0.173 4.167 4.340 0.000 0.000 0.232 136 R C 2.348 178.706 176.300 0.097 0.000 1.126 136 R CA 1.868 58.067 56.100 0.164 0.000 0.963 136 R CB -0.529 29.881 30.300 0.183 0.000 0.858 136 R HN 0.633 nan 8.270 nan 0.000 0.435 137 Y N 1.352 121.649 120.300 -0.005 0.000 2.165 137 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 137 Y C 1.865 177.734 175.900 -0.051 0.000 1.155 137 Y CA 1.311 59.397 58.100 -0.024 0.000 1.164 137 Y CB -0.207 38.228 38.460 -0.042 0.000 0.978 137 Y HN -0.078 nan 8.280 nan 0.000 0.513 138 L N 0.193 121.304 121.223 -0.188 0.000 2.083 138 L HA -0.216 4.124 4.340 0.000 0.000 0.209 138 L C 2.437 179.186 176.870 -0.201 0.000 1.083 138 L CA 1.478 56.105 54.840 -0.355 0.000 0.752 138 L CB -1.300 40.343 42.059 -0.693 0.000 0.899 138 L HN 0.385 nan 8.230 nan 0.000 0.433 139 L N -0.765 120.426 121.223 -0.053 0.000 2.131 139 L HA -0.185 4.155 4.340 0.000 0.000 0.210 139 L C 2.229 179.102 176.870 0.006 0.000 1.092 139 L CA 1.483 56.387 54.840 0.107 0.000 0.759 139 L CB -0.415 41.729 42.059 0.141 0.000 0.903 139 L HN 0.447 nan 8.230 nan 0.000 0.435 140 S N -1.892 113.754 115.700 -0.090 0.000 2.650 140 S HA 0.057 4.527 4.470 0.000 0.000 0.219 140 S C 0.822 175.323 174.600 -0.165 0.000 0.960 140 S CA -0.173 57.966 58.200 -0.102 0.000 0.925 140 S CB 0.065 63.212 63.200 -0.088 0.000 0.775 140 S HN 0.305 nan 8.310 nan 0.000 0.525 141 Q N 0.000 119.673 119.800 -0.211 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.696 55.803 -0.178 0.000 1.022 141 Q CB 0.000 28.568 28.738 -0.283 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481