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 2mga_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKGGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.699 121.604 119.914 -0.015 0.000 2.752 1 V HA 0.458 4.578 4.120 -0.001 0.000 0.302 1 V C -0.880 175.189 176.094 -0.043 0.000 1.133 1 V CA -0.588 61.713 62.300 0.003 0.000 0.919 1 V CB 1.866 33.699 31.823 0.016 0.000 1.026 1 V HN 0.789 nan 8.190 nan 0.000 0.429 2 L N 3.534 124.705 121.223 -0.087 0.000 2.436 2 L HA 0.559 4.898 4.340 -0.001 0.000 0.265 2 L C 1.003 177.807 176.870 -0.110 0.000 1.168 2 L CA 0.807 55.464 54.840 -0.305 0.000 0.815 2 L CB 1.498 42.930 42.059 -1.045 0.000 1.109 2 L HN 0.938 nan 8.230 nan 0.000 0.462 3 S N 0.328 115.952 115.700 -0.128 0.000 2.669 3 S HA 0.224 4.693 4.470 -0.001 0.000 0.270 3 S C 0.871 175.519 174.600 0.081 0.000 1.225 3 S CA -0.317 57.885 58.200 0.004 0.000 0.991 3 S CB 1.058 64.245 63.200 -0.021 0.000 0.987 3 S HN 0.618 nan 8.310 nan 0.000 0.552 4 E N 1.145 121.439 120.200 0.156 0.000 2.204 4 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 4 E C 1.897 178.591 176.600 0.157 0.000 0.989 4 E CA 1.656 58.197 56.400 0.234 0.000 0.824 4 E CB -1.081 28.711 29.700 0.154 0.000 0.756 4 E HN 0.845 nan 8.360 nan 0.000 0.477 5 G N 0.169 109.008 108.800 0.065 0.000 2.422 5 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 5 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 5 G C 1.395 176.297 174.900 0.004 0.000 1.140 5 G CA 0.738 45.856 45.100 0.030 0.000 0.775 5 G HN 0.343 nan 8.290 nan 0.000 0.545 6 E N -0.432 119.730 120.200 -0.064 0.000 2.076 6 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 6 E C 2.199 178.712 176.600 -0.146 0.000 0.979 6 E CA 0.454 56.753 56.400 -0.168 0.000 0.807 6 E CB -0.157 29.363 29.700 -0.299 0.000 0.761 6 E HN 0.690 nan 8.360 nan 0.000 0.454 7 W N 1.887 123.201 121.300 0.024 0.000 2.335 7 W HA -0.189 4.471 4.660 -0.001 0.000 0.311 7 W C 2.541 179.088 176.519 0.046 0.000 1.213 7 W CA 0.643 58.006 57.345 0.029 0.000 1.274 7 W CB -0.163 29.312 29.460 0.025 0.000 1.148 7 W HN 0.088 nan 8.180 nan 0.000 0.498 8 Q N 0.291 120.245 119.800 0.256 0.000 2.045 8 Q HA -0.247 4.093 4.340 -0.001 0.000 0.206 8 Q C 2.212 178.313 176.000 0.168 0.000 0.991 8 Q CA 1.949 57.856 55.803 0.173 0.000 0.851 8 Q CB -0.911 27.887 28.738 0.099 0.000 0.911 8 Q HN 0.431 nan 8.270 nan 0.000 0.418 9 L N -0.134 121.162 121.223 0.123 0.000 2.042 9 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 9 L C 2.482 179.478 176.870 0.211 0.000 1.076 9 L CA 0.885 55.806 54.840 0.134 0.000 0.749 9 L CB -0.569 41.524 42.059 0.057 0.000 0.893 9 L HN 0.073 nan 8.230 nan 0.000 0.432 10 V N 0.046 120.078 119.914 0.196 0.000 2.261 10 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 10 V C 2.331 178.602 176.094 0.295 0.000 1.047 10 V CA 1.782 64.227 62.300 0.241 0.000 1.015 10 V CB -0.377 31.580 31.823 0.222 0.000 0.642 10 V HN 0.349 nan 8.190 nan 0.000 0.446 11 L N -0.708 120.690 121.223 0.292 0.000 2.201 11 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 11 L C 2.496 179.527 176.870 0.267 0.000 1.105 11 L CA 1.598 56.602 54.840 0.274 0.000 0.775 11 L CB -0.764 41.424 42.059 0.215 0.000 0.913 11 L HN 0.484 nan 8.230 nan 0.000 0.440 12 H N 0.159 119.316 119.070 0.145 0.000 2.333 12 H HA -0.115 4.440 4.556 -0.001 0.000 0.302 12 H C 2.033 177.399 175.328 0.064 0.000 1.075 12 H CA 1.917 58.020 56.048 0.093 0.000 1.348 12 H CB 0.033 29.844 29.762 0.082 0.000 1.393 12 H HN 0.067 nan 8.280 nan 0.000 0.509 13 V N -0.613 119.373 119.914 0.121 0.000 2.358 13 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 13 V C 2.474 178.489 176.094 -0.132 0.000 1.047 13 V CA 1.672 63.945 62.300 -0.045 0.000 1.035 13 V CB -1.149 30.749 31.823 0.125 0.000 0.658 13 V HN 0.554 nan 8.190 nan 0.000 0.452 14 W N 1.187 122.416 121.300 -0.117 0.000 2.325 14 W HA -0.287 4.372 4.660 -0.001 0.000 0.299 14 W C 2.552 178.961 176.519 -0.182 0.000 1.215 14 W CA 2.406 59.666 57.345 -0.141 0.000 1.244 14 W CB -0.149 29.280 29.460 -0.051 0.000 1.140 14 W HN 0.376 nan 8.180 nan 0.000 0.523 15 A N 0.538 123.303 122.820 -0.092 0.000 1.933 15 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 15 A C 1.967 179.379 177.584 -0.288 0.000 1.175 15 A CA 1.759 53.706 52.037 -0.150 0.000 0.628 15 A CB -0.545 18.398 19.000 -0.096 0.000 0.814 15 A HN 0.100 nan 8.150 nan 0.000 0.444 16 K N -0.129 120.028 120.400 -0.405 0.000 2.031 16 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 16 K C 1.948 178.232 176.600 -0.526 0.000 1.049 16 K CA 1.255 57.276 56.287 -0.444 0.000 0.939 16 K CB -1.422 30.675 32.500 -0.672 0.000 0.717 16 K HN 0.313 nan 8.250 nan 0.000 0.438 17 V N 2.558 121.959 119.914 -0.854 0.000 2.317 17 V HA -0.255 3.864 4.120 -0.001 0.000 0.251 17 V C 2.086 177.672 176.094 -0.847 0.000 1.065 17 V CA 1.946 63.489 62.300 -1.262 0.000 1.049 17 V CB -0.622 30.249 31.823 -1.586 0.000 0.651 17 V HN 0.409 nan 8.190 nan 0.000 0.450 18 E N 0.195 119.997 120.200 -0.663 0.000 2.333 18 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 18 E C 2.195 178.679 176.600 -0.193 0.000 1.007 18 E CA 0.915 57.098 56.400 -0.361 0.000 0.845 18 E CB -0.290 29.263 29.700 -0.245 0.000 0.766 18 E HN 0.654 nan 8.360 nan 0.000 0.507 19 A N 1.630 124.353 122.820 -0.162 0.000 2.070 19 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 19 A C 0.991 178.563 177.584 -0.020 0.000 1.159 19 A CA 1.332 53.330 52.037 -0.064 0.000 0.656 19 A CB 0.147 19.132 19.000 -0.024 0.000 0.800 19 A HN 0.173 nan 8.150 nan 0.000 0.453 20 D N -1.744 118.659 120.400 0.005 0.000 2.752 20 D HA 0.304 4.944 4.640 -0.001 0.000 0.242 20 D C 0.575 176.935 176.300 0.099 0.000 1.295 20 D CA -0.237 53.798 54.000 0.058 0.000 0.846 20 D CB 0.253 41.093 40.800 0.068 0.000 1.454 20 D HN -0.135 nan 8.370 nan 0.000 0.535 21 V N 2.033 121.944 119.914 -0.006 0.000 2.295 21 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 21 V C 2.668 178.777 176.094 0.024 0.000 1.049 21 V CA 2.218 64.499 62.300 -0.032 0.000 1.024 21 V CB -0.918 30.878 31.823 -0.045 0.000 0.648 21 V HN 0.598 nan 8.190 nan 0.000 0.447 22 A N 0.794 123.625 122.820 0.017 0.000 1.859 22 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 22 A C 2.455 180.035 177.584 -0.005 0.000 1.198 22 A CA 2.408 54.449 52.037 0.006 0.000 0.629 22 A CB -1.486 17.513 19.000 -0.001 0.000 0.830 22 A HN 0.546 nan 8.150 nan 0.000 0.446 23 G N -1.532 107.261 108.800 -0.012 0.000 2.418 23 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 23 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 23 G C 1.362 176.208 174.900 -0.090 0.000 1.158 23 G CA 1.362 46.418 45.100 -0.072 0.000 0.771 23 G HN 0.714 nan 8.290 nan 0.000 0.545 24 H N 0.274 119.286 119.070 -0.096 0.000 2.353 24 H HA 0.044 4.599 4.556 -0.001 0.000 0.300 24 H C 2.812 178.087 175.328 -0.089 0.000 1.090 24 H CA 1.196 57.181 56.048 -0.105 0.000 1.327 24 H CB -0.474 29.197 29.762 -0.152 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N 0.450 109.281 108.800 0.052 0.000 2.491 25 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.218 25 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.218 25 G C 1.484 176.355 174.900 -0.048 0.000 1.180 25 G CA 1.082 46.186 45.100 0.007 0.000 0.774 25 G HN 0.421 nan 8.290 nan 0.000 0.562 26 Q N 0.062 119.823 119.800 -0.065 0.000 2.061 26 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 26 Q C 2.371 178.303 176.000 -0.113 0.000 0.984 26 Q CA 1.510 57.252 55.803 -0.102 0.000 0.846 26 Q CB -0.201 28.480 28.738 -0.095 0.000 0.902 26 Q HN 0.376 nan 8.270 nan 0.000 0.421 27 D N 0.577 120.919 120.400 -0.096 0.000 2.123 27 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 27 D C 1.874 178.123 176.300 -0.085 0.000 0.992 27 D CA 1.043 54.989 54.000 -0.091 0.000 0.833 27 D CB -0.245 40.496 40.800 -0.098 0.000 0.954 27 D HN 0.258 nan 8.370 nan 0.000 0.455 28 I N 0.527 121.056 120.570 -0.068 0.000 2.090 28 I HA -0.246 3.923 4.170 -0.001 0.000 0.236 28 I C 2.550 178.553 176.117 -0.191 0.000 1.064 28 I CA 0.816 62.075 61.300 -0.070 0.000 1.324 28 I CB -0.256 37.739 38.000 -0.007 0.000 1.044 28 I HN -0.024 nan 8.210 nan 0.000 0.399 29 L N 0.326 121.384 121.223 -0.275 0.000 2.079 29 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 29 L C 2.540 178.968 176.870 -0.737 0.000 1.081 29 L CA 1.541 56.005 54.840 -0.626 0.000 0.752 29 L CB -0.439 41.302 42.059 -0.529 0.000 0.896 29 L HN 0.293 nan 8.230 nan 0.000 0.433 30 I N -0.595 119.774 120.570 -0.334 0.000 2.315 30 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 30 I C 2.764 178.785 176.117 -0.161 0.000 1.117 30 I CA 0.799 61.998 61.300 -0.168 0.000 1.404 30 I CB -0.195 37.745 38.000 -0.099 0.000 1.071 30 I HN 0.218 nan 8.210 nan 0.000 0.419 31 R N 1.348 121.742 120.500 -0.177 0.000 2.070 31 R HA -0.195 4.145 4.340 -0.001 0.000 0.233 31 R C 2.185 178.406 176.300 -0.133 0.000 1.137 31 R CA 1.571 57.584 56.100 -0.145 0.000 0.945 31 R CB -0.832 29.397 30.300 -0.119 0.000 0.845 31 R HN 0.205 nan 8.270 nan 0.000 0.430 32 L N -0.004 121.111 121.223 -0.179 0.000 1.963 32 L HA -0.178 4.161 4.340 -0.001 0.000 0.220 32 L C 1.950 178.818 176.870 -0.003 0.000 1.076 32 L CA 1.994 56.772 54.840 -0.104 0.000 0.772 32 L CB -0.915 40.992 42.059 -0.253 0.000 0.892 32 L HN 0.202 nan 8.230 nan 0.000 0.435 33 F N 0.215 120.156 119.950 -0.015 0.000 2.161 33 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 33 F C 2.427 178.185 175.800 -0.071 0.000 1.089 33 F CA 1.420 59.397 58.000 -0.038 0.000 1.282 33 F CB -1.118 37.839 39.000 -0.073 0.000 1.010 33 F HN 0.188 nan 8.300 nan 0.000 0.485 34 K N -0.366 120.077 120.400 0.071 0.000 2.076 34 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 34 K C 2.196 178.726 176.600 -0.117 0.000 1.051 34 K CA 1.384 57.656 56.287 -0.026 0.000 0.949 34 K CB -0.332 32.132 32.500 -0.060 0.000 0.726 34 K HN 0.088 nan 8.250 nan 0.000 0.443 35 S N 0.123 115.710 115.700 -0.188 0.000 2.387 35 S HA -0.053 4.417 4.470 -0.001 0.000 0.226 35 S C 0.566 174.722 174.600 -0.741 0.000 1.026 35 S CA 0.787 58.721 58.200 -0.443 0.000 0.972 35 S CB -0.041 62.844 63.200 -0.525 0.000 0.814 35 S HN 0.317 nan 8.310 nan 0.000 0.477 36 H N -0.273 118.687 119.070 -0.183 0.000 2.380 36 H HA 0.270 4.826 4.556 -0.001 0.000 0.231 36 H C -2.323 172.962 175.328 -0.071 0.000 1.415 36 H CA -1.736 54.167 56.048 -0.241 0.000 1.433 36 H CB 0.688 30.170 29.762 -0.466 0.000 1.544 36 H HN 0.147 nan 8.280 nan 0.000 0.503 37 P HA -0.246 nan 4.420 nan 0.000 0.217 37 P C 1.829 179.163 177.300 0.057 0.000 1.148 37 P CA 1.428 64.552 63.100 0.040 0.000 0.834 37 P CB 0.404 32.102 31.700 -0.003 0.000 0.783 38 E N -0.451 119.784 120.200 0.059 0.000 2.204 38 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 38 E C 1.501 178.144 176.600 0.072 0.000 0.990 38 E CA 2.034 58.484 56.400 0.083 0.000 0.821 38 E CB -1.656 28.123 29.700 0.132 0.000 0.750 38 E HN 0.335 nan 8.360 nan 0.000 0.477 39 T N -0.201 114.360 114.554 0.011 0.000 2.867 39 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 39 T C 1.991 176.914 174.700 0.373 0.000 1.057 39 T CA 0.928 63.070 62.100 0.070 0.000 1.136 39 T CB -0.424 68.498 68.868 0.090 0.000 0.874 39 T HN 0.118 nan 8.240 nan 0.000 0.466 40 L N 1.834 123.171 121.223 0.191 0.000 2.127 40 L HA -0.030 4.309 4.340 -0.001 0.000 0.211 40 L C 2.418 179.341 176.870 0.089 0.000 1.089 40 L CA 1.665 56.431 54.840 -0.125 0.000 0.757 40 L CB -0.774 41.023 42.059 -0.437 0.000 0.899 40 L HN 0.343 nan 8.230 nan 0.000 0.434 41 E N -0.823 119.444 120.200 0.113 0.000 2.204 41 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 41 E C 1.805 178.474 176.600 0.114 0.000 0.990 41 E CA 0.682 57.145 56.400 0.105 0.000 0.821 41 E CB -0.114 29.656 29.700 0.117 0.000 0.750 41 E HN 0.404 nan 8.360 nan 0.000 0.477 42 K N 0.339 120.837 120.400 0.162 0.000 2.283 42 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 42 K C 0.337 176.834 176.600 -0.171 0.000 1.048 42 K CA 0.565 56.856 56.287 0.008 0.000 0.948 42 K CB -0.134 32.371 32.500 0.009 0.000 0.742 42 K HN 0.078 nan 8.250 nan 0.000 0.458 43 F N 1.465 121.396 119.950 -0.032 0.000 2.351 43 F HA 0.093 4.620 4.527 -0.001 0.000 0.362 43 F C 1.025 176.696 175.800 -0.216 0.000 1.131 43 F CA -0.658 57.228 58.000 -0.190 0.000 1.187 43 F CB 0.741 39.611 39.000 -0.217 0.000 1.434 43 F HN -0.100 nan 8.300 nan 0.000 0.553 44 D N 0.980 121.337 120.400 -0.071 0.000 2.190 44 D HA -0.218 4.421 4.640 -0.001 0.000 0.200 44 D C 2.280 178.554 176.300 -0.043 0.000 0.992 44 D CA 1.346 55.318 54.000 -0.046 0.000 0.854 44 D CB 0.054 40.819 40.800 -0.059 0.000 0.936 44 D HN 0.483 nan 8.370 nan 0.000 0.462 45 R N -0.580 119.811 120.500 -0.182 0.000 2.310 45 R HA 0.024 4.364 4.340 -0.001 0.000 0.202 45 R C 0.391 176.696 176.300 0.009 0.000 0.933 45 R CA 0.628 56.632 56.100 -0.159 0.000 1.054 45 R CB 0.027 30.186 30.300 -0.235 0.000 0.985 45 R HN 0.144 nan 8.270 nan 0.000 0.489 46 F N -0.108 119.928 119.950 0.143 0.000 2.819 46 F HA 0.400 4.926 4.527 -0.001 0.000 0.325 46 F C 1.619 177.313 175.800 -0.177 0.000 1.041 46 F CA -1.022 56.941 58.000 -0.063 0.000 1.184 46 F CB -0.150 38.702 39.000 -0.246 0.000 1.019 46 F HN -0.185 nan 8.300 nan 0.000 0.590 47 K N 0.761 121.216 120.400 0.091 0.000 2.207 47 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 47 K C 1.939 178.550 176.600 0.019 0.000 1.046 47 K CA 2.035 58.341 56.287 0.032 0.000 0.929 47 K CB -0.347 32.201 32.500 0.081 0.000 0.720 47 K HN 0.466 nan 8.250 nan 0.000 0.463 48 H N -0.327 118.755 119.070 0.019 0.000 2.556 48 H HA 0.053 4.608 4.556 -0.001 0.000 0.268 48 H C 0.028 175.360 175.328 0.007 0.000 0.996 48 H CA 0.047 56.104 56.048 0.013 0.000 1.157 48 H CB -0.517 29.257 29.762 0.021 0.000 1.355 48 H HN 0.069 nan 8.280 nan 0.000 0.597 49 L N 1.942 122.844 121.223 -0.536 0.000 2.361 49 L HA 0.130 4.469 4.340 -0.001 0.000 0.278 49 L C 1.218 177.981 176.870 -0.179 0.000 1.113 49 L CA -0.161 54.451 54.840 -0.379 0.000 0.849 49 L CB 1.140 42.981 42.059 -0.362 0.000 1.155 49 L HN 0.055 nan 8.230 nan 0.000 0.452 50 K N 0.960 121.296 120.400 -0.105 0.000 2.166 50 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 50 K C 0.724 177.291 176.600 -0.055 0.000 1.052 50 K CA 0.794 57.044 56.287 -0.061 0.000 0.969 50 K CB 0.318 32.800 32.500 -0.030 0.000 0.761 50 K HN 0.788 nan 8.250 nan 0.000 0.459 51 T N -2.859 111.661 114.554 -0.057 0.000 2.916 51 T HA 0.191 4.540 4.350 -0.001 0.000 0.292 51 T C 0.758 175.428 174.700 -0.050 0.000 1.064 51 T CA -0.915 61.158 62.100 -0.045 0.000 1.011 51 T CB 2.243 71.091 68.868 -0.034 0.000 1.152 51 T HN 0.093 nan 8.240 nan 0.000 0.510 52 E N 0.526 120.701 120.200 -0.041 0.000 2.118 52 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 52 E C 2.186 178.758 176.600 -0.047 0.000 0.992 52 E CA 1.401 57.776 56.400 -0.041 0.000 0.804 52 E CB -0.526 29.151 29.700 -0.038 0.000 0.741 52 E HN 0.768 nan 8.360 nan 0.000 0.458 53 A N 0.901 123.696 122.820 -0.042 0.000 1.902 53 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 53 A C 1.990 179.547 177.584 -0.044 0.000 1.181 53 A CA 1.687 53.700 52.037 -0.039 0.000 0.623 53 A CB -0.488 18.494 19.000 -0.031 0.000 0.818 53 A HN 0.343 nan 8.150 nan 0.000 0.443 54 E N -0.932 119.239 120.200 -0.049 0.000 2.047 54 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 54 E C 2.127 178.677 176.600 -0.083 0.000 0.987 54 E CA 1.234 57.600 56.400 -0.057 0.000 0.799 54 E CB -0.211 29.448 29.700 -0.068 0.000 0.752 54 E HN 0.639 nan 8.360 nan 0.000 0.449 55 M N 0.393 119.936 119.600 -0.095 0.000 2.082 55 M HA -0.247 4.232 4.480 -0.001 0.000 0.258 55 M C 2.218 178.455 176.300 -0.105 0.000 1.069 55 M CA 1.606 56.837 55.300 -0.115 0.000 1.102 55 M CB -0.124 32.433 32.600 -0.072 0.000 1.336 55 M HN -0.119 nan 8.290 nan 0.000 0.404 56 K N -0.169 120.184 120.400 -0.077 0.000 2.211 56 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 56 K C 1.641 178.203 176.600 -0.063 0.000 1.047 56 K CA 1.526 57.771 56.287 -0.070 0.000 0.935 56 K CB -0.140 32.326 32.500 -0.057 0.000 0.728 56 K HN 0.371 nan 8.250 nan 0.000 0.452 57 A N -0.248 122.539 122.820 -0.055 0.000 2.220 57 A HA 0.088 4.408 4.320 -0.001 0.000 0.211 57 A C 0.775 178.340 177.584 -0.032 0.000 1.176 57 A CA -0.081 51.934 52.037 -0.037 0.000 0.834 57 A CB 0.147 19.133 19.000 -0.024 0.000 0.868 57 A HN 0.165 nan 8.150 nan 0.000 0.488 58 S N 0.276 115.944 115.700 -0.053 0.000 2.498 58 S HA 0.110 4.580 4.470 -0.001 0.000 0.281 58 S C 0.889 175.463 174.600 -0.043 0.000 1.265 58 S CA 0.014 58.188 58.200 -0.044 0.000 1.071 58 S CB 0.685 63.825 63.200 -0.100 0.000 0.894 58 S HN 0.404 nan 8.310 nan 0.000 0.491 59 E N 3.509 123.712 120.200 0.005 0.000 2.285 59 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 59 E C 0.952 177.577 176.600 0.042 0.000 0.997 59 E CA 1.123 57.532 56.400 0.015 0.000 0.845 59 E CB 0.018 29.736 29.700 0.031 0.000 0.782 59 E HN 0.744 nan 8.360 nan 0.000 0.491 60 D N -0.223 120.229 120.400 0.087 0.000 2.183 60 D HA -0.090 4.549 4.640 -0.001 0.000 0.203 60 D C 1.882 178.262 176.300 0.133 0.000 0.969 60 D CA 0.425 54.545 54.000 0.199 0.000 0.842 60 D CB -0.067 40.951 40.800 0.364 0.000 0.957 60 D HN 0.238 nan 8.370 nan 0.000 0.484 61 L N 0.666 121.778 121.223 -0.185 0.000 2.072 61 L HA -0.127 4.212 4.340 -0.001 0.000 0.205 61 L C 2.224 178.980 176.870 -0.191 0.000 1.079 61 L CA 1.311 55.831 54.840 -0.534 0.000 0.752 61 L CB -0.061 41.560 42.059 -0.730 0.000 0.906 61 L HN -0.119 nan 8.230 nan 0.000 0.436 62 K N 0.214 120.549 120.400 -0.107 0.000 2.063 62 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 62 K C 2.054 178.656 176.600 0.003 0.000 1.048 62 K CA 1.839 58.094 56.287 -0.052 0.000 0.928 62 K CB -0.035 32.442 32.500 -0.038 0.000 0.713 62 K HN 0.277 nan 8.250 nan 0.000 0.442 63 K N -0.314 120.110 120.400 0.040 0.000 2.097 63 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 63 K C 2.238 178.909 176.600 0.118 0.000 1.049 63 K CA 1.284 57.619 56.287 0.081 0.000 0.933 63 K CB -0.312 32.248 32.500 0.101 0.000 0.717 63 K HN 0.379 nan 8.250 nan 0.000 0.442 64 G N 1.056 109.954 108.800 0.162 0.000 2.446 64 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 64 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 64 G C 1.587 176.579 174.900 0.152 0.000 1.168 64 G CA 1.074 46.319 45.100 0.242 0.000 0.771 64 G HN 0.427 nan 8.290 nan 0.000 0.551 65 G N 0.221 109.061 108.800 0.066 0.000 2.402 65 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.216 65 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.216 65 G C 1.781 176.720 174.900 0.065 0.000 1.162 65 G CA 1.173 46.296 45.100 0.040 0.000 0.777 65 G HN 0.331 nan 8.290 nan 0.000 0.539 66 V N 1.125 121.076 119.914 0.062 0.000 2.343 66 V HA -0.188 3.931 4.120 -0.001 0.000 0.247 66 V C 3.149 179.297 176.094 0.090 0.000 1.051 66 V CA 2.337 64.676 62.300 0.065 0.000 1.036 66 V CB -0.995 30.860 31.823 0.052 0.000 0.654 66 V HN 0.384 nan 8.190 nan 0.000 0.451 67 T N 0.015 114.633 114.554 0.107 0.000 2.684 67 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 67 T C 1.973 176.751 174.700 0.130 0.000 1.036 67 T CA 1.727 63.901 62.100 0.122 0.000 1.148 67 T CB -0.324 68.632 68.868 0.145 0.000 0.863 67 T HN 0.263 nan 8.240 nan 0.000 0.436 68 V N 1.536 121.536 119.914 0.145 0.000 2.255 68 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 68 V C 2.547 178.712 176.094 0.118 0.000 1.051 68 V CA 1.570 63.954 62.300 0.139 0.000 1.018 68 V CB -0.668 31.250 31.823 0.157 0.000 0.641 68 V HN 0.435 nan 8.190 nan 0.000 0.445 69 L N -0.468 120.839 121.223 0.141 0.000 2.017 69 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 69 L C 2.647 179.661 176.870 0.240 0.000 1.073 69 L CA 2.147 57.121 54.840 0.223 0.000 0.745 69 L CB -1.179 40.975 42.059 0.158 0.000 0.894 69 L HN 0.390 nan 8.230 nan 0.000 0.432 70 T N 0.120 114.769 114.554 0.158 0.000 2.720 70 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 70 T C 2.001 176.754 174.700 0.087 0.000 1.037 70 T CA 1.345 63.524 62.100 0.132 0.000 1.144 70 T CB -0.275 68.650 68.868 0.094 0.000 0.864 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 A N 1.302 124.161 122.820 0.066 0.000 1.877 71 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 71 A C 2.265 179.811 177.584 -0.062 0.000 1.186 71 A CA 1.376 53.426 52.037 0.022 0.000 0.620 71 A CB -0.842 18.184 19.000 0.044 0.000 0.822 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.144 121.307 121.223 -0.099 0.000 1.994 72 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 72 L C 2.449 179.096 176.870 -0.372 0.000 1.071 72 L CA 2.447 57.109 54.840 -0.297 0.000 0.745 72 L CB -1.222 40.669 42.059 -0.280 0.000 0.892 72 L HN 0.312 nan 8.230 nan 0.000 0.431 73 G N -0.864 107.807 108.800 -0.215 0.000 2.476 73 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.218 73 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.218 73 G C 1.596 176.367 174.900 -0.214 0.000 1.164 73 G CA 1.044 45.965 45.100 -0.298 0.000 0.768 73 G HN 0.676 nan 8.290 nan 0.000 0.560 74 A N 0.345 123.112 122.820 -0.088 0.000 1.972 74 A HA 0.101 4.421 4.320 -0.001 0.000 0.219 74 A C 2.399 179.931 177.584 -0.088 0.000 1.169 74 A CA 1.215 53.218 52.037 -0.057 0.000 0.635 74 A CB -0.272 18.723 19.000 -0.009 0.000 0.810 74 A HN 0.416 nan 8.150 nan 0.000 0.446 75 I N -0.628 119.861 120.570 -0.135 0.000 2.286 75 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 75 I C 2.298 178.342 176.117 -0.122 0.000 1.104 75 I CA 0.936 62.169 61.300 -0.113 0.000 1.397 75 I CB -0.244 37.634 38.000 -0.203 0.000 1.072 75 I HN 0.281 nan 8.210 nan 0.000 0.417 76 L N 0.438 121.509 121.223 -0.255 0.000 2.056 76 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 76 L C 2.340 179.054 176.870 -0.260 0.000 1.078 76 L CA 1.381 56.092 54.840 -0.216 0.000 0.749 76 L CB -0.528 41.298 42.059 -0.388 0.000 0.901 76 L HN 0.125 nan 8.230 nan 0.000 0.433 77 K N -0.238 120.026 120.400 -0.227 0.000 2.360 77 K HA -0.143 4.176 4.320 -0.001 0.000 0.201 77 K C 1.882 178.352 176.600 -0.216 0.000 1.046 77 K CA 0.690 56.871 56.287 -0.177 0.000 0.940 77 K CB 0.014 32.459 32.500 -0.092 0.000 0.748 77 K HN 0.052 nan 8.250 nan 0.000 0.465 78 K N 0.953 121.228 120.400 -0.208 0.000 2.288 78 K HA -0.012 4.307 4.320 -0.001 0.000 0.201 78 K C 0.137 176.552 176.600 -0.308 0.000 1.048 78 K CA 0.614 56.802 56.287 -0.166 0.000 0.956 78 K CB 0.060 32.537 32.500 -0.039 0.000 0.746 78 K HN 0.106 nan 8.250 nan 0.000 0.461 79 K N -0.593 119.371 120.400 -0.728 0.000 3.071 79 K HA -0.245 4.074 4.320 -0.001 0.000 0.265 79 K C 0.640 176.704 176.600 -0.893 0.000 1.060 79 K CA 0.303 55.601 56.287 -1.648 0.000 0.767 79 K CB -1.890 29.724 32.500 -1.478 0.000 1.241 79 K HN 0.452 nan 8.250 nan 0.000 0.486 80 G N -0.530 108.003 108.800 -0.445 0.000 2.238 80 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 80 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 80 G C -0.166 174.254 174.900 -0.799 0.000 0.996 80 G CA 0.157 45.004 45.100 -0.421 0.000 0.632 80 G HN 0.519 nan 8.290 nan 0.000 0.503 81 H N 1.411 120.261 119.070 -0.367 0.000 2.588 81 H HA 0.460 5.015 4.556 -0.000 0.000 0.223 81 H C 1.225 176.439 175.328 -0.190 0.000 1.804 81 H CA 0.337 56.230 56.048 -0.260 0.000 1.269 81 H CB -0.399 29.262 29.762 -0.168 0.000 1.670 81 H HN 0.738 nan 8.280 nan 0.000 0.539 82 H N -0.707 118.376 119.070 0.023 0.000 2.662 82 H HA 0.156 4.711 4.556 -0.002 0.000 0.268 82 H C 0.355 175.706 175.328 0.038 0.000 1.152 82 H CA -0.207 55.857 56.048 0.027 0.000 1.072 82 H CB 0.498 30.275 29.762 0.024 0.000 1.660 82 H HN 0.273 nan 8.280 nan 0.000 0.584 83 E N 2.622 122.922 120.200 0.167 0.000 2.055 83 E HA -0.251 4.098 4.350 -0.001 0.000 0.209 83 E C 2.489 179.164 176.600 0.124 0.000 1.036 83 E CA 2.094 58.583 56.400 0.148 0.000 0.849 83 E CB -0.529 29.213 29.700 0.070 0.000 0.767 83 E HN 0.574 nan 8.360 nan 0.000 0.461 84 A N 0.834 123.710 122.820 0.094 0.000 1.892 84 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 84 A C 2.097 179.726 177.584 0.074 0.000 1.188 84 A CA 2.164 54.243 52.037 0.070 0.000 0.631 84 A CB -0.702 18.330 19.000 0.053 0.000 0.822 84 A HN 0.236 nan 8.150 nan 0.000 0.447 85 E N -0.726 119.527 120.200 0.090 0.000 2.150 85 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 85 E C 1.784 178.431 176.600 0.078 0.000 0.985 85 E CA 0.738 57.184 56.400 0.078 0.000 0.814 85 E CB -0.229 29.517 29.700 0.077 0.000 0.752 85 E HN 0.456 nan 8.360 nan 0.000 0.466 86 L N 0.746 122.023 121.223 0.090 0.000 2.109 86 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 86 L C 1.809 178.721 176.870 0.069 0.000 1.086 86 L CA 1.530 56.413 54.840 0.072 0.000 0.760 86 L CB -0.222 41.879 42.059 0.070 0.000 0.910 86 L HN -0.029 nan 8.230 nan 0.000 0.437 87 K N -0.099 120.344 120.400 0.071 0.000 1.987 87 K HA -0.174 4.145 4.320 -0.001 0.000 0.216 87 K C -0.379 176.259 176.600 0.064 0.000 1.051 87 K CA 2.131 58.455 56.287 0.062 0.000 0.942 87 K CB -1.382 31.150 32.500 0.053 0.000 0.722 87 K HN 0.292 nan 8.250 nan 0.000 0.444 88 P HA -0.206 nan 4.420 nan 0.000 0.216 88 P C 1.499 178.859 177.300 0.099 0.000 1.150 88 P CA 1.147 64.287 63.100 0.066 0.000 0.837 88 P CB -0.011 31.728 31.700 0.065 0.000 0.786 89 L N 0.024 121.313 121.223 0.109 0.000 2.056 89 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 89 L C 2.346 179.322 176.870 0.177 0.000 1.078 89 L CA 2.243 57.166 54.840 0.138 0.000 0.749 89 L CB -1.593 40.516 42.059 0.084 0.000 0.901 89 L HN -0.063 nan 8.230 nan 0.000 0.433 90 A N -0.634 122.272 122.820 0.143 0.000 1.930 90 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 90 A C 2.235 179.916 177.584 0.162 0.000 1.175 90 A CA 1.566 53.742 52.037 0.231 0.000 0.627 90 A CB -0.499 18.616 19.000 0.191 0.000 0.815 90 A HN 0.643 nan 8.150 nan 0.000 0.443 91 Q N 0.453 120.298 119.800 0.074 0.000 2.046 91 Q HA -0.178 4.161 4.340 -0.001 0.000 0.200 91 Q C 2.289 178.229 176.000 -0.100 0.000 0.975 91 Q CA 2.437 58.223 55.803 -0.028 0.000 0.836 91 Q CB -0.215 28.508 28.738 -0.024 0.000 0.896 91 Q HN 0.758 nan 8.270 nan 0.000 0.428 92 S N -0.739 114.933 115.700 -0.045 0.000 2.383 92 S HA -0.176 4.293 4.470 -0.001 0.000 0.227 92 S C 1.569 175.864 174.600 -0.508 0.000 1.026 92 S CA 1.277 59.297 58.200 -0.300 0.000 0.981 92 S CB -0.584 62.513 63.200 -0.170 0.000 0.818 92 S HN 0.511 nan 8.310 nan 0.000 0.472 93 H N 1.899 120.869 119.070 -0.167 0.000 2.389 93 H HA 0.356 4.911 4.556 -0.001 0.000 0.299 93 H C 2.423 177.551 175.328 -0.334 0.000 1.081 93 H CA 1.291 57.316 56.048 -0.038 0.000 1.345 93 H CB -0.523 29.387 29.762 0.247 0.000 1.393 93 H HN 0.591 nan 8.280 nan 0.000 0.520 94 A N -0.961 121.558 122.820 -0.501 0.000 1.935 94 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 94 A C 2.352 179.341 177.584 -0.993 0.000 1.178 94 A CA 1.706 52.975 52.037 -1.280 0.000 0.640 94 A CB -0.441 17.794 19.000 -1.275 0.000 0.825 94 A HN 0.437 nan 8.150 nan 0.000 0.447 95 T N -2.279 111.930 114.554 -0.575 0.000 3.023 95 T HA 0.076 4.425 4.350 -0.001 0.000 0.249 95 T C 1.899 176.381 174.700 -0.364 0.000 1.050 95 T CA 1.501 63.355 62.100 -0.409 0.000 1.088 95 T CB -0.061 68.643 68.868 -0.273 0.000 0.946 95 T HN 0.279 nan 8.240 nan 0.000 0.480 96 K N 0.375 120.502 120.400 -0.455 0.000 2.102 96 K HA 0.118 4.438 4.320 -0.001 0.000 0.208 96 K C 2.146 178.526 176.600 -0.367 0.000 1.027 96 K CA 1.330 57.350 56.287 -0.444 0.000 0.958 96 K CB -0.573 31.561 32.500 -0.609 0.000 0.819 96 K HN 0.322 nan 8.250 nan 0.000 0.453 97 H N 0.894 119.781 119.070 -0.305 0.000 2.436 97 H HA 0.154 4.709 4.556 -0.001 0.000 0.294 97 H C -0.065 175.105 175.328 -0.264 0.000 1.048 97 H CA 0.942 56.801 56.048 -0.316 0.000 1.353 97 H CB -0.137 29.351 29.762 -0.458 0.000 1.414 97 H HN 0.073 nan 8.280 nan 0.000 0.536 98 K N 0.425 120.663 120.400 -0.270 0.000 3.898 98 K HA -0.106 4.213 4.320 -0.001 0.000 0.282 98 K C -1.195 175.363 176.600 -0.071 0.000 1.014 98 K CA 0.182 56.286 56.287 -0.304 0.000 0.848 98 K CB -1.484 30.902 32.500 -0.190 0.000 1.469 98 K HN 0.180 nan 8.250 nan 0.000 0.446 99 I N 2.104 122.677 120.570 0.006 0.000 2.306 99 I HA 0.233 4.402 4.170 -0.001 0.000 0.288 99 I C -1.795 174.501 176.117 0.299 0.000 1.036 99 I CA -2.954 58.441 61.300 0.159 0.000 1.221 99 I CB 0.288 38.488 38.000 0.334 0.000 1.385 99 I HN 0.076 nan 8.210 nan 0.000 0.472 100 P HA 0.178 nan 4.420 nan 0.000 0.271 100 P C 1.334 178.630 177.300 -0.006 0.000 1.218 100 P CA -0.372 62.726 63.100 -0.003 0.000 0.780 100 P CB 1.419 32.927 31.700 -0.319 0.000 0.901 101 I N 1.617 122.186 120.570 -0.002 0.000 2.185 101 I HA -0.285 3.885 4.170 -0.001 0.000 0.246 101 I C 2.243 178.265 176.117 -0.160 0.000 1.088 101 I CA 2.018 63.242 61.300 -0.126 0.000 1.347 101 I CB -1.307 36.590 38.000 -0.173 0.000 1.041 101 I HN 0.475 nan 8.210 nan 0.000 0.415 102 K N 1.182 121.454 120.400 -0.214 0.000 2.113 102 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 102 K C 2.068 178.337 176.600 -0.552 0.000 1.047 102 K CA 1.756 57.817 56.287 -0.376 0.000 0.928 102 K CB -0.498 31.808 32.500 -0.323 0.000 0.716 102 K HN 0.195 nan 8.250 nan 0.000 0.446 103 Y N 0.695 120.749 120.300 -0.410 0.000 2.373 103 Y HA 0.013 4.562 4.550 -0.001 0.000 0.293 103 Y C 1.932 177.778 175.900 -0.089 0.000 1.129 103 Y CA 0.440 58.398 58.100 -0.236 0.000 1.226 103 Y CB -0.426 38.090 38.460 0.094 0.000 1.000 103 Y HN 0.015 nan 8.280 nan 0.000 0.549 104 L N -0.452 120.818 121.223 0.078 0.000 2.093 104 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 104 L C 2.160 179.066 176.870 0.060 0.000 1.085 104 L CA 1.306 56.200 54.840 0.090 0.000 0.755 104 L CB -0.425 41.629 42.059 -0.009 0.000 0.904 104 L HN 0.202 nan 8.230 nan 0.000 0.435 105 E N -0.201 119.962 120.200 -0.062 0.000 2.077 105 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 105 E C 2.172 178.824 176.600 0.087 0.000 0.989 105 E CA 1.142 57.525 56.400 -0.029 0.000 0.800 105 E CB -0.080 29.550 29.700 -0.116 0.000 0.746 105 E HN 0.291 nan 8.360 nan 0.000 0.452 106 F N 0.900 120.837 119.950 -0.022 0.000 2.069 106 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 106 F C 2.376 178.169 175.800 -0.011 0.000 1.113 106 F CA 0.690 58.589 58.000 -0.168 0.000 1.214 106 F CB -1.009 37.684 39.000 -0.511 0.000 0.978 106 F HN 0.027 nan 8.300 nan 0.000 0.474 107 I N -0.561 120.146 120.570 0.228 0.000 2.361 107 I HA -0.296 3.873 4.170 -0.001 0.000 0.251 107 I C 2.236 178.452 176.117 0.166 0.000 1.133 107 I CA 1.142 62.548 61.300 0.177 0.000 1.413 107 I CB -0.236 37.874 38.000 0.183 0.000 1.073 107 I HN 0.028 nan 8.210 nan 0.000 0.424 108 S N 0.262 116.066 115.700 0.173 0.000 2.382 108 S HA -0.267 4.202 4.470 -0.001 0.000 0.228 108 S C 1.825 176.531 174.600 0.177 0.000 1.027 108 S CA 1.652 59.952 58.200 0.166 0.000 0.991 108 S CB -0.351 62.945 63.200 0.159 0.000 0.823 108 S HN 0.581 nan 8.310 nan 0.000 0.469 109 E N 1.454 121.766 120.200 0.187 0.000 2.051 109 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 109 E C 2.116 178.838 176.600 0.204 0.000 0.991 109 E CA 1.125 57.647 56.400 0.202 0.000 0.799 109 E CB -0.263 29.575 29.700 0.229 0.000 0.748 109 E HN 0.491 nan 8.360 nan 0.000 0.449 110 A N 0.716 123.640 122.820 0.173 0.000 1.929 110 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 110 A C 2.132 179.808 177.584 0.153 0.000 1.176 110 A CA 0.916 53.035 52.037 0.136 0.000 0.628 110 A CB -0.468 18.570 19.000 0.063 0.000 0.816 110 A HN 0.318 nan 8.150 nan 0.000 0.444 111 I N -0.178 120.482 120.570 0.149 0.000 2.179 111 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 111 I C 2.267 178.468 176.117 0.140 0.000 1.088 111 I CA 1.368 62.755 61.300 0.146 0.000 1.357 111 I CB -0.204 37.897 38.000 0.169 0.000 1.051 111 I HN 0.306 nan 8.210 nan 0.000 0.409 112 I N -0.395 120.298 120.570 0.205 0.000 2.286 112 I HA -0.345 3.825 4.170 -0.001 0.000 0.248 112 I C 2.571 178.830 176.117 0.237 0.000 1.115 112 I CA 1.491 62.963 61.300 0.286 0.000 1.392 112 I CB -0.532 37.680 38.000 0.353 0.000 1.065 112 I HN 0.313 nan 8.210 nan 0.000 0.418 113 H N 0.597 119.753 119.070 0.143 0.000 2.290 113 H HA -0.162 4.393 4.556 -0.001 0.000 0.298 113 H C 2.196 177.578 175.328 0.090 0.000 1.087 113 H CA 2.294 58.417 56.048 0.124 0.000 1.291 113 H CB -0.057 29.754 29.762 0.082 0.000 1.369 113 H HN 0.023 nan 8.280 nan 0.000 0.492 114 V N 0.737 120.748 119.914 0.162 0.000 2.343 114 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 114 V C 2.643 178.694 176.094 -0.071 0.000 1.051 114 V CA 1.841 64.174 62.300 0.055 0.000 1.036 114 V CB -0.607 31.261 31.823 0.075 0.000 0.654 114 V HN 0.416 nan 8.190 nan 0.000 0.451 115 L N -0.472 120.644 121.223 -0.180 0.000 2.083 115 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 115 L C 2.575 179.182 176.870 -0.437 0.000 1.083 115 L CA 2.138 56.730 54.840 -0.414 0.000 0.752 115 L CB -0.938 40.485 42.059 -1.060 0.000 0.899 115 L HN 0.451 nan 8.230 nan 0.000 0.433 116 H N 0.201 119.058 119.070 -0.356 0.000 2.319 116 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 116 H C 2.365 177.649 175.328 -0.074 0.000 1.092 116 H CA 2.035 58.115 56.048 0.053 0.000 1.302 116 H CB 0.131 30.009 29.762 0.193 0.000 1.373 116 H HN 0.199 nan 8.280 nan 0.000 0.497 117 S N 0.132 115.718 115.700 -0.190 0.000 2.355 117 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 117 S C 2.064 176.508 174.600 -0.261 0.000 1.031 117 S CA 1.386 59.443 58.200 -0.239 0.000 0.993 117 S CB -0.088 63.017 63.200 -0.159 0.000 0.859 117 S HN 0.467 nan 8.310 nan 0.000 0.453 118 R N 0.235 120.550 120.500 -0.308 0.000 2.161 118 R HA 0.116 4.455 4.340 -0.001 0.000 0.213 118 R C 0.234 176.123 176.300 -0.686 0.000 1.055 118 R CA 0.772 56.552 56.100 -0.533 0.000 0.996 118 R CB 0.051 29.921 30.300 -0.717 0.000 0.901 118 R HN 0.464 nan 8.270 nan 0.000 0.456 119 H N 0.099 119.109 119.070 -0.100 0.000 2.386 119 H HA 0.188 4.743 4.556 -0.001 0.000 0.232 119 H C -1.964 173.371 175.328 0.012 0.000 1.416 119 H CA -1.882 54.139 56.048 -0.046 0.000 1.285 119 H CB 0.956 30.687 29.762 -0.051 0.000 1.625 119 H HN 0.056 nan 8.280 nan 0.000 0.521 120 P HA -0.149 nan 4.420 nan 0.000 0.216 120 P C 1.768 179.124 177.300 0.093 0.000 1.150 120 P CA 1.375 64.481 63.100 0.009 0.000 0.843 120 P CB 0.007 31.656 31.700 -0.086 0.000 0.787 121 G N -0.883 107.974 108.800 0.095 0.000 2.534 121 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.217 121 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.217 121 G C 1.334 176.325 174.900 0.152 0.000 1.128 121 G CA 0.290 45.452 45.100 0.104 0.000 0.784 121 G HN 0.246 nan 8.290 nan 0.000 0.542 122 N N -0.798 118.024 118.700 0.203 0.000 2.200 122 N HA 0.182 4.922 4.740 -0.001 0.000 0.224 122 N C -0.928 174.793 175.510 0.353 0.000 1.179 122 N CA -0.328 52.873 53.050 0.251 0.000 0.877 122 N CB 0.731 39.306 38.487 0.145 0.000 1.072 122 N HN 0.223 nan 8.380 nan 0.000 0.519 123 F N 0.656 120.673 119.950 0.112 0.000 2.664 123 F HA 0.450 4.977 4.527 -0.001 0.000 0.353 123 F C 0.668 176.537 175.800 0.115 0.000 1.498 123 F CA -0.853 57.219 58.000 0.120 0.000 1.109 123 F CB 0.115 39.203 39.000 0.146 0.000 1.728 123 F HN -0.157 nan 8.300 nan 0.000 0.580 124 G N 0.586 109.433 108.800 0.077 0.000 2.588 124 G HA2 0.394 4.353 3.960 -0.001 0.000 0.278 124 G HA3 0.394 4.353 3.960 -0.001 0.000 0.278 124 G C 1.042 175.873 174.900 -0.114 0.000 1.307 124 G CA -0.058 45.050 45.100 0.014 0.000 1.016 124 G HN 0.588 nan 8.290 nan 0.000 0.503 125 A N -0.205 122.569 122.820 -0.076 0.000 1.869 125 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 125 A C 2.065 179.566 177.584 -0.138 0.000 1.203 125 A CA 2.448 54.423 52.037 -0.105 0.000 0.638 125 A CB -0.787 18.180 19.000 -0.055 0.000 0.831 125 A HN 0.584 nan 8.150 nan 0.000 0.450 126 D N -0.111 120.231 120.400 -0.096 0.000 2.106 126 D HA -0.132 4.508 4.640 -0.001 0.000 0.191 126 D C 2.248 178.473 176.300 -0.126 0.000 0.997 126 D CA 1.806 55.750 54.000 -0.093 0.000 0.834 126 D CB -0.620 40.146 40.800 -0.056 0.000 0.956 126 D HN 0.464 nan 8.370 nan 0.000 0.448 127 A N 0.754 123.495 122.820 -0.131 0.000 1.933 127 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 127 A C 2.152 179.535 177.584 -0.334 0.000 1.175 127 A CA 1.854 53.815 52.037 -0.128 0.000 0.628 127 A CB -0.669 18.326 19.000 -0.009 0.000 0.814 127 A HN 0.287 nan 8.150 nan 0.000 0.444 128 Q N -0.640 118.762 119.800 -0.662 0.000 2.123 128 Q HA -0.066 4.274 4.340 -0.001 0.000 0.199 128 Q C 2.051 177.860 176.000 -0.319 0.000 0.966 128 Q CA 1.403 56.697 55.803 -0.848 0.000 0.845 128 Q CB -0.502 27.634 28.738 -1.003 0.000 0.907 128 Q HN 0.552 nan 8.270 nan 0.000 0.439 129 G N 0.515 109.180 108.800 -0.226 0.000 2.440 129 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 129 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 129 G C 1.457 176.284 174.900 -0.121 0.000 1.154 129 G CA 0.930 45.949 45.100 -0.134 0.000 0.767 129 G HN 0.495 nan 8.290 nan 0.000 0.552 130 A N 0.165 122.907 122.820 -0.131 0.000 1.933 130 A HA 0.038 4.358 4.320 -0.001 0.000 0.218 130 A C 2.316 179.836 177.584 -0.107 0.000 1.175 130 A CA 2.190 54.145 52.037 -0.136 0.000 0.628 130 A CB -0.334 18.592 19.000 -0.124 0.000 0.814 130 A HN 0.413 nan 8.150 nan 0.000 0.444 131 M N 0.426 120.015 119.600 -0.018 0.000 2.175 131 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 131 M C 1.701 178.034 176.300 0.055 0.000 1.063 131 M CA 2.146 57.498 55.300 0.086 0.000 1.119 131 M CB -0.663 32.128 32.600 0.317 0.000 1.377 131 M HN 0.493 nan 8.290 nan 0.000 0.415 132 N N 0.184 118.902 118.700 0.031 0.000 2.069 132 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 132 N C 1.728 177.237 175.510 -0.002 0.000 1.031 132 N CA 1.970 55.038 53.050 0.030 0.000 0.852 132 N CB -0.235 38.256 38.487 0.005 0.000 1.018 132 N HN 0.460 nan 8.380 nan 0.000 0.423 133 K N -0.518 119.849 120.400 -0.056 0.000 2.063 133 K HA -0.070 4.249 4.320 -0.001 0.000 0.208 133 K C 1.857 178.402 176.600 -0.093 0.000 1.048 133 K CA 1.292 57.525 56.287 -0.089 0.000 0.928 133 K CB -0.287 32.120 32.500 -0.155 0.000 0.713 133 K HN 0.308 nan 8.250 nan 0.000 0.442 134 A N 0.811 123.555 122.820 -0.126 0.000 1.930 134 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 134 A C 2.021 179.647 177.584 0.069 0.000 1.175 134 A CA 1.124 53.113 52.037 -0.080 0.000 0.627 134 A CB -0.408 18.543 19.000 -0.081 0.000 0.815 134 A HN 0.271 nan 8.150 nan 0.000 0.443 135 L N -0.702 120.563 121.223 0.070 0.000 2.131 135 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 135 L C 2.538 179.507 176.870 0.166 0.000 1.087 135 L CA 1.210 56.138 54.840 0.146 0.000 0.767 135 L CB -0.564 41.571 42.059 0.127 0.000 0.917 135 L HN 0.487 nan 8.230 nan 0.000 0.441 136 E N 0.253 120.502 120.200 0.082 0.000 2.110 136 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 136 E C 2.112 178.737 176.600 0.042 0.000 0.988 136 E CA 1.135 57.560 56.400 0.042 0.000 0.804 136 E CB -0.241 29.466 29.700 0.012 0.000 0.745 136 E HN 0.283 nan 8.360 nan 0.000 0.458 137 L N 0.978 122.245 121.223 0.073 0.000 2.046 137 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 137 L C 2.194 179.148 176.870 0.139 0.000 1.077 137 L CA 1.447 56.351 54.840 0.106 0.000 0.747 137 L CB -0.571 41.578 42.059 0.150 0.000 0.896 137 L HN 0.043 nan 8.230 nan 0.000 0.432 138 F N 0.904 120.861 119.950 0.011 0.000 2.043 138 F HA -0.291 4.236 4.527 0.000 0.000 0.297 138 F C 2.583 178.315 175.800 -0.114 0.000 1.118 138 F CA 2.222 60.163 58.000 -0.097 0.000 1.202 138 F CB -0.539 38.397 39.000 -0.108 0.000 0.965 138 F HN 0.050 nan 8.300 nan 0.000 0.482 139 R N 0.287 120.606 120.500 -0.300 0.000 2.083 139 R HA -0.221 4.118 4.340 -0.001 0.000 0.237 139 R C 2.334 178.430 176.300 -0.341 0.000 1.137 139 R CA 1.929 57.767 56.100 -0.437 0.000 0.951 139 R CB -0.595 29.586 30.300 -0.198 0.000 0.851 139 R HN 0.378 nan 8.270 nan 0.000 0.434 140 K N 1.126 121.416 120.400 -0.183 0.000 2.032 140 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 140 K C 1.397 177.917 176.600 -0.132 0.000 1.048 140 K CA 2.279 58.490 56.287 -0.126 0.000 0.927 140 K CB -0.115 32.351 32.500 -0.056 0.000 0.712 140 K HN -0.003 nan 8.250 nan 0.000 0.441 141 D N 0.730 121.062 120.400 -0.113 0.000 2.117 141 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 141 D C 2.006 178.197 176.300 -0.182 0.000 0.987 141 D CA 1.061 55.012 54.000 -0.083 0.000 0.829 141 D CB -0.134 40.703 40.800 0.062 0.000 0.961 141 D HN 0.239 nan 8.370 nan 0.000 0.460 142 I N 1.039 121.376 120.570 -0.388 0.000 2.226 142 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 142 I C 2.253 178.100 176.117 -0.450 0.000 1.100 142 I CA 0.859 61.873 61.300 -0.476 0.000 1.374 142 I CB -0.408 37.098 38.000 -0.823 0.000 1.057 142 I HN -0.085 nan 8.210 nan 0.000 0.413 143 A N 0.612 123.178 122.820 -0.424 0.000 1.933 143 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 143 A C 2.528 180.053 177.584 -0.098 0.000 1.175 143 A CA 1.758 53.613 52.037 -0.303 0.000 0.628 143 A CB -0.616 18.243 19.000 -0.235 0.000 0.814 143 A HN 0.458 nan 8.150 nan 0.000 0.444 144 A N -0.284 122.487 122.820 -0.082 0.000 1.898 144 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 144 A C 2.023 179.623 177.584 0.026 0.000 1.181 144 A CA 2.006 54.031 52.037 -0.019 0.000 0.620 144 A CB -0.308 18.680 19.000 -0.019 0.000 0.819 144 A HN 0.366 nan 8.150 nan 0.000 0.442 145 K N -0.748 119.669 120.400 0.028 0.000 2.057 145 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 145 K C 1.687 178.400 176.600 0.190 0.000 1.050 145 K CA 1.137 57.475 56.287 0.086 0.000 0.935 145 K CB -0.907 31.639 32.500 0.076 0.000 0.715 145 K HN 0.500 nan 8.250 nan 0.000 0.439 146 Y N 1.814 122.127 120.300 0.022 0.000 2.069 146 Y HA -0.261 4.288 4.550 -0.002 0.000 0.278 146 Y C 2.273 178.219 175.900 0.078 0.000 1.175 146 Y CA 1.187 59.343 58.100 0.094 0.000 1.134 146 Y CB -0.566 37.976 38.460 0.137 0.000 0.965 146 Y HN 0.089 nan 8.280 nan 0.000 0.498 147 K N 0.502 121.023 120.400 0.202 0.000 2.032 147 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 147 K C 1.861 178.501 176.600 0.067 0.000 1.048 147 K CA 1.967 58.309 56.287 0.092 0.000 0.927 147 K CB -0.172 32.357 32.500 0.048 0.000 0.712 147 K HN 0.445 nan 8.250 nan 0.000 0.441 148 E N 0.240 120.480 120.200 0.067 0.000 2.150 148 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 148 E C 1.856 178.480 176.600 0.040 0.000 0.985 148 E CA 0.844 57.270 56.400 0.044 0.000 0.814 148 E CB 0.039 29.764 29.700 0.040 0.000 0.752 148 E HN 0.288 nan 8.360 nan 0.000 0.466 149 L N -0.900 120.355 121.223 0.053 0.000 2.509 149 L HA 0.172 4.511 4.340 -0.001 0.000 0.222 149 L C 1.269 178.146 176.870 0.011 0.000 1.123 149 L CA 0.432 55.284 54.840 0.020 0.000 0.856 149 L CB 0.317 42.376 42.059 -0.000 0.000 0.985 149 L HN 0.245 nan 8.230 nan 0.000 0.456 150 G N -0.865 107.958 108.800 0.038 0.000 2.145 150 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.176 150 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.176 150 G C -0.420 174.527 174.900 0.078 0.000 1.013 150 G CA -0.581 44.541 45.100 0.037 0.000 0.689 150 G HN 0.174 nan 8.290 nan 0.000 0.506 151 Y N 1.709 121.955 120.300 -0.091 0.000 2.341 151 Y HA 0.459 5.010 4.550 0.002 0.000 0.338 151 Y C 1.439 177.308 175.900 -0.052 0.000 0.965 151 Y CA 0.281 58.301 58.100 -0.133 0.000 1.108 151 Y CB 0.982 39.247 38.460 -0.326 0.000 1.180 151 Y HN 0.662 nan 8.280 nan 0.000 0.458 152 Q N 3.428 122.964 119.800 -0.440 0.000 2.475 152 Q HA -0.280 4.060 4.340 -0.001 0.000 0.429 152 Q C 0.558 176.470 176.000 -0.147 0.000 0.915 152 Q CA 1.517 57.093 55.803 -0.378 0.000 0.986 152 Q CB -1.838 26.590 28.738 -0.516 0.000 1.760 152 Q HN 1.540 nan 8.270 nan 0.000 0.998 153 G N 0.000 108.763 108.800 -0.062 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.102 45.100 0.003 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925