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 1on0_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIXLTPXQTE EFRSYLTYTT KHYAEEKVKA GTWLPEDAQL LSKQVFTDLL DATA SEQUENCE PRGLETPHHH LWSLKLNEKD IVGWLWIHAE PEHPQQEAFI YDFGLYEPYR DATA SEQUENCE GKGYAKQALA ALDQAARSXG IRKLSLHVFA HNQTARKLYE QTGFQETDVV DATA SEQUENCE XSKKLLE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.654 174.700 -0.077 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 6 T N 4.044 118.679 114.554 0.134 0.000 2.841 6 T HA 0.679 5.028 4.350 -0.001 0.000 0.283 6 T C -2.586 172.350 174.700 0.393 0.000 1.000 6 T CA -1.350 60.877 62.100 0.213 0.000 0.977 6 T CB 2.175 71.113 68.868 0.116 0.000 0.979 6 T HN 0.219 nan 8.240 nan 0.000 0.446 10 T N -1.705 112.889 114.554 0.066 0.000 2.760 10 T HA -0.259 4.091 4.350 -0.001 0.000 0.269 10 T C 1.039 175.811 174.700 0.120 0.000 1.047 10 T CA 2.392 64.561 62.100 0.115 0.000 1.139 10 T CB 0.058 68.969 68.868 0.071 0.000 0.855 10 T HN 0.530 nan 8.240 nan 0.000 0.471 11 E N 1.575 121.821 120.200 0.078 0.000 2.017 11 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 11 E C 2.406 179.049 176.600 0.071 0.000 0.997 11 E CA 1.620 58.055 56.400 0.057 0.000 0.804 11 E CB -0.406 29.318 29.700 0.041 0.000 0.757 11 E HN 0.721 nan 8.360 nan 0.000 0.448 12 E N -0.061 120.196 120.200 0.095 0.000 2.031 12 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 12 E C 1.848 178.552 176.600 0.175 0.000 0.994 12 E CA 0.955 57.426 56.400 0.119 0.000 0.800 12 E CB -0.290 29.482 29.700 0.119 0.000 0.752 12 E HN 0.141 nan 8.360 nan 0.000 0.447 13 F N 2.259 122.226 119.950 0.027 0.000 2.027 13 F HA -0.292 4.235 4.527 -0.001 0.000 0.297 13 F C 2.169 178.003 175.800 0.057 0.000 1.129 13 F CA 1.897 59.919 58.000 0.037 0.000 1.195 13 F CB -0.422 38.555 39.000 -0.038 0.000 0.960 13 F HN -0.169 nan 8.300 nan 0.000 0.485 14 R N -0.082 120.264 120.500 -0.258 0.000 2.113 14 R HA -0.196 4.144 4.340 -0.001 0.000 0.244 14 R C 2.343 178.498 176.300 -0.242 0.000 1.142 14 R CA 1.963 57.849 56.100 -0.357 0.000 0.953 14 R CB -1.004 29.206 30.300 -0.149 0.000 0.860 14 R HN 0.305 nan 8.270 nan 0.000 0.438 15 S N -0.042 115.602 115.700 -0.094 0.000 2.402 15 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 15 S C 1.569 176.151 174.600 -0.030 0.000 1.021 15 S CA 1.002 59.179 58.200 -0.038 0.000 0.974 15 S CB -0.296 62.915 63.200 0.019 0.000 0.800 15 S HN 0.406 nan 8.310 nan 0.000 0.484 16 Y N 2.223 122.437 120.300 -0.143 0.000 2.163 16 Y HA 0.012 4.561 4.550 -0.001 0.000 0.288 16 Y C 1.987 177.739 175.900 -0.248 0.000 1.136 16 Y CA 1.043 59.032 58.100 -0.184 0.000 1.147 16 Y CB -0.624 37.773 38.460 -0.106 0.000 0.987 16 Y HN 0.176 nan 8.280 nan 0.000 0.509 17 L N -0.433 120.453 121.223 -0.561 0.000 1.990 17 L HA -0.286 4.054 4.340 -0.001 0.000 0.213 17 L C 2.220 178.776 176.870 -0.522 0.000 1.072 17 L CA 2.497 56.925 54.840 -0.687 0.000 0.755 17 L CB -0.813 40.820 42.059 -0.710 0.000 0.889 17 L HN 0.300 nan 8.230 nan 0.000 0.432 18 T N -1.316 113.037 114.554 -0.335 0.000 2.759 18 T HA -0.262 4.087 4.350 -0.001 0.000 0.269 18 T C 1.457 176.048 174.700 -0.181 0.000 1.042 18 T CA 1.783 63.756 62.100 -0.212 0.000 1.140 18 T CB -0.455 68.335 68.868 -0.129 0.000 0.864 18 T HN 0.484 nan 8.240 nan 0.000 0.455 19 Y N 1.568 121.665 120.300 -0.339 0.000 2.092 19 Y HA -0.154 4.396 4.550 -0.001 0.000 0.282 19 Y C 2.951 178.610 175.900 -0.402 0.000 1.126 19 Y CA 1.989 59.900 58.100 -0.315 0.000 1.111 19 Y CB -1.054 37.219 38.460 -0.312 0.000 0.987 19 Y HN 0.114 nan 8.280 nan 0.000 0.489 20 T N -0.955 113.398 114.554 -0.334 0.000 2.665 20 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 20 T C 1.861 176.315 174.700 -0.409 0.000 1.035 20 T CA 2.693 64.525 62.100 -0.447 0.000 1.151 20 T CB -0.799 67.496 68.868 -0.955 0.000 0.862 20 T HN 0.575 nan 8.240 nan 0.000 0.438 21 T N 1.414 115.596 114.554 -0.622 0.000 2.684 21 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 21 T C 1.967 176.671 174.700 0.007 0.000 1.036 21 T CA 1.792 63.692 62.100 -0.334 0.000 1.148 21 T CB -0.323 68.399 68.868 -0.243 0.000 0.863 21 T HN 0.487 nan 8.240 nan 0.000 0.436 22 K N -0.192 120.166 120.400 -0.070 0.000 2.097 22 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 22 K C 2.263 178.860 176.600 -0.006 0.000 1.049 22 K CA 1.529 57.797 56.287 -0.033 0.000 0.933 22 K CB -0.172 32.271 32.500 -0.095 0.000 0.717 22 K HN 0.430 nan 8.250 nan 0.000 0.442 23 H N -0.829 118.171 119.070 -0.117 0.000 2.357 23 H HA -0.149 4.407 4.556 -0.001 0.000 0.301 23 H C 1.794 177.181 175.328 0.098 0.000 1.082 23 H CA 1.977 57.983 56.048 -0.070 0.000 1.342 23 H CB -0.273 29.410 29.762 -0.133 0.000 1.389 23 H HN 0.266 nan 8.280 nan 0.000 0.511 24 Y N 0.517 120.870 120.300 0.089 0.000 2.224 24 Y HA -0.166 4.383 4.550 -0.001 0.000 0.289 24 Y C 2.551 178.504 175.900 0.087 0.000 1.146 24 Y CA 1.487 59.708 58.100 0.203 0.000 1.182 24 Y CB -0.803 38.014 38.460 0.596 0.000 0.983 24 Y HN 0.348 nan 8.280 nan 0.000 0.524 25 A N -0.097 122.839 122.820 0.192 0.000 1.902 25 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 25 A C 2.253 179.798 177.584 -0.064 0.000 1.181 25 A CA 1.801 53.940 52.037 0.170 0.000 0.623 25 A CB -0.853 18.270 19.000 0.207 0.000 0.818 25 A HN 0.611 nan 8.150 nan 0.000 0.443 26 E N -0.343 119.763 120.200 -0.157 0.000 2.110 26 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 26 E C 1.718 178.078 176.600 -0.400 0.000 0.988 26 E CA 1.204 57.459 56.400 -0.241 0.000 0.804 26 E CB -0.078 29.474 29.700 -0.247 0.000 0.745 26 E HN 0.604 nan 8.360 nan 0.000 0.458 27 E N 0.562 120.416 120.200 -0.577 0.000 2.072 27 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 27 E C 2.051 178.068 176.600 -0.970 0.000 0.982 27 E CA 0.630 56.490 56.400 -0.899 0.000 0.803 27 E CB -0.028 28.903 29.700 -1.281 0.000 0.755 27 E HN 0.144 nan 8.360 nan 0.000 0.453 28 K N 0.764 120.678 120.400 -0.810 0.000 2.097 28 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 28 K C 2.263 178.654 176.600 -0.347 0.000 1.050 28 K CA 0.479 56.355 56.287 -0.685 0.000 0.938 28 K CB -0.424 31.416 32.500 -1.099 0.000 0.718 28 K HN 0.023 nan 8.250 nan 0.000 0.442 29 V N 1.665 121.444 119.914 -0.225 0.000 2.358 29 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 29 V C 2.233 178.219 176.094 -0.180 0.000 1.047 29 V CA 1.568 63.799 62.300 -0.115 0.000 1.035 29 V CB -0.334 31.443 31.823 -0.077 0.000 0.658 29 V HN 0.310 nan 8.190 nan 0.000 0.452 30 K N 0.561 120.776 120.400 -0.308 0.000 2.063 30 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 30 K C 2.218 178.641 176.600 -0.295 0.000 1.048 30 K CA 1.586 57.634 56.287 -0.400 0.000 0.928 30 K CB -0.440 31.606 32.500 -0.757 0.000 0.713 30 K HN 0.465 nan 8.250 nan 0.000 0.442 31 A N 0.276 122.977 122.820 -0.198 0.000 2.121 31 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 31 A C 1.660 179.247 177.584 0.005 0.000 1.154 31 A CA 1.457 53.522 52.037 0.046 0.000 0.679 31 A CB -0.536 18.571 19.000 0.178 0.000 0.795 31 A HN 0.503 nan 8.150 nan 0.000 0.458 32 G N -2.695 106.076 108.800 -0.049 0.000 2.175 32 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 32 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 32 G C 0.985 175.895 174.900 0.016 0.000 0.982 32 G CA 1.102 46.195 45.100 -0.011 0.000 0.641 32 G HN 0.474 nan 8.290 nan 0.000 0.527 33 T N -0.600 113.939 114.554 -0.025 0.000 2.701 33 T HA 0.034 4.383 4.350 -0.001 0.000 0.263 33 T C 0.800 175.599 174.700 0.166 0.000 1.040 33 T CA 1.582 63.667 62.100 -0.024 0.000 1.147 33 T CB -0.012 68.705 68.868 -0.251 0.000 0.865 33 T HN 0.423 nan 8.240 nan 0.000 0.426 34 W N 1.009 122.303 121.300 -0.010 0.000 2.666 34 W HA 0.618 5.278 4.660 -0.001 0.000 0.334 34 W C -0.698 175.805 176.519 -0.027 0.000 1.051 34 W CA -2.270 55.067 57.345 -0.014 0.000 1.224 34 W CB 0.138 29.589 29.460 -0.016 0.000 1.405 34 W HN 0.033 nan 8.180 nan 0.000 0.513 35 L N 4.533 125.878 121.223 0.203 0.000 2.426 35 L HA 0.117 4.456 4.340 -0.001 0.000 0.271 35 L C -1.074 175.844 176.870 0.080 0.000 1.169 35 L CA -1.451 53.447 54.840 0.096 0.000 0.836 35 L CB 0.229 42.319 42.059 0.052 0.000 1.112 35 L HN 0.081 nan 8.230 nan 0.000 0.465 36 P HA -0.265 nan 4.420 nan 0.000 0.217 36 P C 1.288 178.599 177.300 0.018 0.000 1.162 36 P CA 1.463 64.579 63.100 0.027 0.000 0.901 36 P CB 0.006 31.709 31.700 0.004 0.000 0.793 37 E N -0.655 119.548 120.200 0.005 0.000 2.209 37 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 37 E C 0.903 177.489 176.600 -0.024 0.000 0.993 37 E CA 1.526 57.920 56.400 -0.009 0.000 0.819 37 E CB -0.896 28.797 29.700 -0.012 0.000 0.745 37 E HN 0.291 nan 8.360 nan 0.000 0.477 38 D N 1.411 121.796 120.400 -0.026 0.000 2.290 38 D HA 0.126 4.765 4.640 -0.001 0.000 0.224 38 D C 2.020 178.263 176.300 -0.096 0.000 0.967 38 D CA 1.600 55.547 54.000 -0.088 0.000 0.893 38 D CB -0.662 40.062 40.800 -0.127 0.000 1.037 38 D HN 0.225 nan 8.370 nan 0.000 0.477 39 A N 1.545 124.380 122.820 0.026 0.000 1.865 39 A HA -0.439 3.881 4.320 -0.001 0.000 0.244 39 A C 2.047 179.702 177.584 0.119 0.000 1.984 39 A CA 3.095 55.242 52.037 0.184 0.000 0.785 39 A CB -1.354 17.760 19.000 0.189 0.000 0.849 39 A HN 0.347 nan 8.150 nan 0.000 0.501 40 Q N -1.645 118.194 119.800 0.065 0.000 2.062 40 Q HA -0.218 4.122 4.340 -0.001 0.000 0.209 40 Q C 2.201 178.216 176.000 0.024 0.000 0.996 40 Q CA 1.747 57.582 55.803 0.053 0.000 0.859 40 Q CB -0.373 28.375 28.738 0.017 0.000 0.920 40 Q HN 0.640 nan 8.270 nan 0.000 0.415 41 L N 0.560 121.759 121.223 -0.039 0.000 1.994 41 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 41 L C 2.040 178.840 176.870 -0.116 0.000 1.071 41 L CA 1.579 56.378 54.840 -0.068 0.000 0.745 41 L CB -0.495 41.509 42.059 -0.091 0.000 0.892 41 L HN 0.222 nan 8.230 nan 0.000 0.431 42 L N -1.293 119.759 121.223 -0.286 0.000 2.081 42 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 42 L C 2.698 179.443 176.870 -0.208 0.000 1.080 42 L CA 1.498 56.014 54.840 -0.540 0.000 0.754 42 L CB -0.861 40.305 42.059 -1.488 0.000 0.893 42 L HN 0.367 nan 8.230 nan 0.000 0.433 43 S N -0.120 115.648 115.700 0.112 0.000 2.355 43 S HA -0.178 4.291 4.470 -0.001 0.000 0.222 43 S C 2.015 176.879 174.600 0.439 0.000 1.031 43 S CA 1.298 59.818 58.200 0.532 0.000 0.993 43 S CB 0.013 63.566 63.200 0.589 0.000 0.859 43 S HN 0.338 nan 8.310 nan 0.000 0.453 44 K N 0.394 120.932 120.400 0.231 0.000 2.097 44 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 44 K C 2.571 179.263 176.600 0.154 0.000 1.049 44 K CA 1.207 57.601 56.287 0.178 0.000 0.933 44 K CB -0.160 32.381 32.500 0.068 0.000 0.717 44 K HN 0.376 nan 8.250 nan 0.000 0.442 45 Q N 0.514 120.365 119.800 0.085 0.000 2.050 45 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 45 Q C 2.352 178.377 176.000 0.042 0.000 0.980 45 Q CA 1.267 57.094 55.803 0.039 0.000 0.840 45 Q CB -0.475 28.255 28.738 -0.014 0.000 0.898 45 Q HN 0.141 nan 8.270 nan 0.000 0.424 46 V N 0.635 120.580 119.914 0.052 0.000 2.252 46 V HA -0.265 3.855 4.120 -0.001 0.000 0.249 46 V C 2.136 178.123 176.094 -0.178 0.000 1.056 46 V CA 1.978 64.240 62.300 -0.064 0.000 1.022 46 V CB -0.758 31.017 31.823 -0.081 0.000 0.641 46 V HN 0.196 nan 8.190 nan 0.000 0.445 47 F N 0.244 120.221 119.950 0.045 0.000 2.293 47 F HA -0.112 4.414 4.527 -0.001 0.000 0.300 47 F C 2.500 178.315 175.800 0.024 0.000 1.086 47 F CA 1.638 59.671 58.000 0.056 0.000 1.375 47 F CB -0.973 38.061 39.000 0.056 0.000 1.045 47 F HN 0.089 nan 8.300 nan 0.000 0.516 48 T N -0.867 113.777 114.554 0.150 0.000 2.851 48 T HA -0.124 4.225 4.350 -0.001 0.000 0.262 48 T C 1.427 176.144 174.700 0.029 0.000 1.043 48 T CA 1.455 63.602 62.100 0.079 0.000 1.140 48 T CB -0.240 68.660 68.868 0.053 0.000 0.872 48 T HN 0.134 nan 8.240 nan 0.000 0.446 49 D N 1.221 121.624 120.400 0.006 0.000 2.178 49 D HA 0.029 4.668 4.640 -0.001 0.000 0.202 49 D C 2.039 178.315 176.300 -0.040 0.000 0.974 49 D CA 0.593 54.583 54.000 -0.016 0.000 0.841 49 D CB -0.263 40.525 40.800 -0.020 0.000 0.953 49 D HN 0.303 nan 8.370 nan 0.000 0.478 50 L N -0.448 120.733 121.223 -0.070 0.000 2.156 50 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 50 L C 0.355 177.130 176.870 -0.159 0.000 1.095 50 L CA 0.490 55.251 54.840 -0.130 0.000 0.770 50 L CB 0.260 42.181 42.059 -0.230 0.000 0.914 50 L HN -0.022 nan 8.230 nan 0.000 0.439 51 L N -0.401 120.768 121.223 -0.091 0.000 2.495 51 L HA 0.300 4.639 4.340 -0.001 0.000 0.248 51 L C -1.750 175.090 176.870 -0.051 0.000 1.229 51 L CA -1.497 53.253 54.840 -0.150 0.000 0.942 51 L CB 0.718 42.697 42.059 -0.134 0.000 1.242 51 L HN -0.216 nan 8.230 nan 0.000 0.484 52 P HA -0.092 nan 4.420 nan 0.000 0.211 52 P C 0.783 178.073 177.300 -0.017 0.000 1.179 52 P CA 1.552 64.640 63.100 -0.021 0.000 0.910 52 P CB 0.238 31.927 31.700 -0.019 0.000 0.785 53 R N -0.621 119.851 120.500 -0.046 0.000 2.391 53 R HA 0.318 4.658 4.340 -0.001 0.000 0.249 53 R C 1.346 177.594 176.300 -0.086 0.000 0.957 53 R CA 0.361 56.430 56.100 -0.051 0.000 1.093 53 R CB -0.632 29.628 30.300 -0.066 0.000 1.156 53 R HN 0.198 nan 8.270 nan 0.000 0.526 54 G N 1.611 110.369 108.800 -0.070 0.000 2.596 54 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.304 54 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.304 54 G C 0.719 175.227 174.900 -0.653 0.000 1.189 54 G CA 0.241 45.238 45.100 -0.173 0.000 0.986 54 G HN 0.264 nan 8.290 nan 0.000 0.548 55 L N 1.347 122.013 121.223 -0.928 0.000 2.362 55 L HA 0.086 4.425 4.340 -0.001 0.000 0.219 55 L C 2.472 179.102 176.870 -0.400 0.000 1.134 55 L CA 1.295 55.681 54.840 -0.756 0.000 0.807 55 L CB -0.291 41.370 42.059 -0.664 0.000 0.927 55 L HN 0.552 nan 8.230 nan 0.000 0.447 56 E N -0.507 119.522 120.200 -0.285 0.000 2.489 56 E HA 0.023 4.372 4.350 -0.001 0.000 0.193 56 E C 0.133 176.639 176.600 -0.156 0.000 1.057 56 E CA -0.053 56.237 56.400 -0.183 0.000 0.866 56 E CB 0.242 29.867 29.700 -0.125 0.000 0.916 56 E HN 0.287 nan 8.360 nan 0.000 0.500 57 T N 4.928 119.376 114.554 -0.177 0.000 2.750 57 T HA 0.076 4.425 4.350 -0.001 0.000 0.286 57 T C -2.206 172.475 174.700 -0.032 0.000 0.911 57 T CA -1.062 60.983 62.100 -0.092 0.000 1.130 57 T CB 0.544 69.327 68.868 -0.141 0.000 0.873 57 T HN 0.100 nan 8.240 nan 0.000 0.536 58 P HA -0.052 nan 4.420 nan 0.000 0.265 58 P C 0.358 177.565 177.300 -0.155 0.000 1.187 58 P CA 0.246 63.202 63.100 -0.239 0.000 0.766 58 P CB 0.384 31.851 31.700 -0.387 0.000 0.820 59 H N -2.390 116.644 119.070 -0.059 0.000 4.089 59 H HA -0.141 4.415 4.556 -0.001 0.000 0.142 59 H C 0.450 175.646 175.328 -0.221 0.000 0.778 59 H CA 1.124 57.113 56.048 -0.097 0.000 1.258 59 H CB -2.137 27.626 29.762 0.001 0.000 0.810 59 H HN 0.677 nan 8.280 nan 0.000 0.487 60 H N 0.953 120.001 119.070 -0.037 0.000 2.525 60 H HA 0.406 4.962 4.556 -0.001 0.000 0.339 60 H C 0.014 175.081 175.328 -0.436 0.000 1.109 60 H CA 0.046 56.131 56.048 0.061 0.000 1.352 60 H CB 0.732 30.572 29.762 0.130 0.000 1.461 60 H HN 0.328 nan 8.280 nan 0.000 0.533 61 H N 2.593 121.668 119.070 0.008 0.000 3.078 61 H HA 0.251 4.806 4.556 -0.001 0.000 0.319 61 H C -0.848 174.082 175.328 -0.664 0.000 0.995 61 H CA -0.558 55.164 56.048 -0.544 0.000 1.417 61 H CB 0.692 29.898 29.762 -0.926 0.000 1.598 61 H HN 0.239 nan 8.280 nan 0.000 0.515 62 L N 3.240 124.146 121.223 -0.528 0.000 2.296 62 L HA 0.376 4.716 4.340 -0.001 0.000 0.286 62 L C -0.771 175.901 176.870 -0.329 0.000 1.023 62 L CA -0.399 54.229 54.840 -0.352 0.000 0.812 62 L CB 0.729 42.518 42.059 -0.450 0.000 1.223 62 L HN 0.525 nan 8.230 nan 0.000 0.421 63 W N 1.128 122.484 121.300 0.094 0.000 2.761 63 W HA 0.566 5.225 4.660 -0.001 0.000 0.340 63 W C -0.156 176.408 176.519 0.075 0.000 1.072 63 W CA -0.884 56.508 57.345 0.078 0.000 1.215 63 W CB 2.264 31.783 29.460 0.097 0.000 1.420 63 W HN 0.454 nan 8.180 nan 0.000 0.519 64 S N 1.820 117.703 115.700 0.306 0.000 2.442 64 S HA 0.666 5.135 4.470 -0.001 0.000 0.297 64 S C -0.718 173.985 174.600 0.173 0.000 1.131 64 S CA -0.719 57.615 58.200 0.224 0.000 1.092 64 S CB 0.900 64.201 63.200 0.169 0.000 0.998 64 S HN 0.349 nan 8.310 nan 0.000 0.478 65 L N 3.519 124.822 121.223 0.133 0.000 2.281 65 L HA 0.464 4.804 4.340 -0.001 0.000 0.285 65 L C 0.432 177.278 176.870 -0.039 0.000 1.074 65 L CA -0.248 54.611 54.840 0.032 0.000 0.817 65 L CB 0.464 42.525 42.059 0.003 0.000 1.168 65 L HN 0.612 nan 8.230 nan 0.000 0.434 66 K N 3.057 123.410 120.400 -0.078 0.000 2.259 66 K HA 0.330 4.650 4.320 -0.001 0.000 0.252 66 K C 0.314 176.796 176.600 -0.196 0.000 0.936 66 K CA -0.790 55.416 56.287 -0.136 0.000 0.810 66 K CB 2.821 35.273 32.500 -0.079 0.000 1.143 66 K HN 0.506 nan 8.250 nan 0.000 0.427 67 L N 1.945 122.999 121.223 -0.282 0.000 2.354 67 L HA 0.051 4.390 4.340 -0.001 0.000 0.212 67 L C -0.353 176.410 176.870 -0.178 0.000 1.091 67 L CA 1.460 56.116 54.840 -0.307 0.000 0.828 67 L CB -0.267 41.503 42.059 -0.481 0.000 0.973 67 L HN 0.883 nan 8.230 nan 0.000 0.461 68 N N -3.153 115.460 118.700 -0.144 0.000 3.339 68 N HA 0.036 4.776 4.740 -0.001 0.000 0.275 68 N C -0.151 175.319 175.510 -0.067 0.000 1.514 68 N CA -0.618 52.382 53.050 -0.084 0.000 0.879 68 N CB 0.043 38.493 38.487 -0.063 0.000 1.557 68 N HN -0.302 nan 8.380 nan 0.000 0.524 69 E N -0.505 119.671 120.200 -0.039 0.000 2.515 69 E HA -0.011 4.338 4.350 -0.001 0.000 0.201 69 E C 0.175 176.763 176.600 -0.020 0.000 1.071 69 E CA 0.650 57.035 56.400 -0.025 0.000 0.880 69 E CB -0.022 29.670 29.700 -0.013 0.000 0.828 69 E HN 0.400 nan 8.360 nan 0.000 0.540 70 K N 0.059 120.443 120.400 -0.027 0.000 2.412 70 K HA 0.065 4.384 4.320 -0.001 0.000 0.201 70 K C -0.093 176.498 176.600 -0.015 0.000 1.275 70 K CA 0.147 56.429 56.287 -0.008 0.000 0.910 70 K CB 0.690 33.196 32.500 0.010 0.000 1.346 70 K HN 0.019 nan 8.250 nan 0.000 0.490 71 D N 2.368 122.731 120.400 -0.061 0.000 2.365 71 D HA 0.157 4.797 4.640 -0.001 0.000 0.237 71 D C -0.171 175.921 176.300 -0.347 0.000 1.190 71 D CA 0.070 53.974 54.000 -0.161 0.000 0.867 71 D CB 0.798 41.476 40.800 -0.202 0.000 1.050 71 D HN 0.115 nan 8.370 nan 0.000 0.491 72 I N 2.990 123.409 120.570 -0.252 0.000 2.269 72 I HA -0.047 4.123 4.170 -0.001 0.000 0.293 72 I C 1.936 177.908 176.117 -0.242 0.000 1.106 72 I CA -0.495 60.704 61.300 -0.169 0.000 1.248 72 I CB 1.049 39.041 38.000 -0.014 0.000 1.444 72 I HN 0.212 nan 8.210 nan 0.000 0.497 73 V N 3.276 122.926 119.914 -0.439 0.000 2.515 73 V HA 0.201 4.320 4.120 -0.001 0.000 0.250 73 V C 0.945 177.106 176.094 0.111 0.000 1.058 73 V CA 1.493 63.575 62.300 -0.364 0.000 1.064 73 V CB -0.895 30.671 31.823 -0.429 0.000 0.675 73 V HN 0.818 nan 8.190 nan 0.000 0.461 74 G N -0.781 108.079 108.800 0.100 0.000 2.450 74 G HA2 0.481 4.441 3.960 -0.001 0.000 0.273 74 G HA3 0.481 4.441 3.960 -0.001 0.000 0.273 74 G C -1.833 173.116 174.900 0.082 0.000 1.221 74 G CA -0.500 44.501 45.100 -0.165 0.000 0.900 74 G HN 0.960 nan 8.290 nan 0.000 0.483 75 W N -0.938 120.318 121.300 -0.074 0.000 3.083 75 W HA 0.875 5.535 4.660 -0.001 0.000 0.333 75 W C -1.693 174.942 176.519 0.194 0.000 1.217 75 W CA -1.401 55.955 57.345 0.018 0.000 1.170 75 W CB 1.695 31.096 29.460 -0.097 0.000 1.437 75 W HN 0.552 nan 8.180 nan 0.000 0.557 76 L N 2.985 124.487 121.223 0.465 0.000 2.562 76 L HA 0.400 4.740 4.340 -0.001 0.000 0.266 76 L C -2.148 175.113 176.870 0.651 0.000 0.949 76 L CA -0.498 54.687 54.840 0.575 0.000 0.879 76 L CB 1.576 43.965 42.059 0.549 0.000 1.278 76 L HN 0.831 nan 8.230 nan 0.000 0.404 77 W N 8.163 129.720 121.300 0.429 0.000 2.647 77 W HA 0.630 5.289 4.660 -0.001 0.000 0.328 77 W C -1.451 175.298 176.519 0.384 0.000 1.018 77 W CA -1.460 56.090 57.345 0.342 0.000 1.245 77 W CB 1.022 30.718 29.460 0.393 0.000 1.356 77 W HN 0.398 nan 8.180 nan 0.000 0.443 78 I N 2.789 123.755 120.570 0.659 0.000 2.846 78 I HA 0.677 4.847 4.170 -0.001 0.000 0.307 78 I C -1.512 174.924 176.117 0.533 0.000 1.053 78 I CA -1.098 60.454 61.300 0.419 0.000 1.050 78 I CB 2.582 40.794 38.000 0.353 0.000 1.239 78 I HN 0.517 nan 8.210 nan 0.000 0.439 79 H N 3.651 122.874 119.070 0.254 0.000 2.538 79 H HA 0.782 5.338 4.556 -0.001 0.000 0.353 79 H C -1.243 174.161 175.328 0.127 0.000 1.109 79 H CA -0.571 55.563 56.048 0.144 0.000 1.192 79 H CB 2.088 31.944 29.762 0.157 0.000 1.555 79 H HN 0.864 nan 8.280 nan 0.000 0.518 80 A N 4.752 127.325 122.820 -0.411 0.000 2.923 80 A HA 0.285 4.604 4.320 -0.001 0.000 0.343 80 A C -0.014 177.205 177.584 -0.609 0.000 1.199 80 A CA -0.680 51.152 52.037 -0.340 0.000 0.878 80 A CB -0.509 18.464 19.000 -0.045 0.000 1.104 80 A HN 0.907 nan 8.150 nan 0.000 0.483 81 E N 2.430 122.213 120.200 -0.696 0.000 2.570 81 E HA -0.022 4.327 4.350 -0.001 0.000 0.274 81 E C -1.974 174.443 176.600 -0.305 0.000 1.073 81 E CA 0.172 56.367 56.400 -0.341 0.000 1.005 81 E CB 0.387 30.129 29.700 0.071 0.000 1.008 81 E HN 0.500 nan 8.360 nan 0.000 0.460 82 P HA -0.041 nan 4.420 nan 0.000 0.271 82 P C -0.916 176.332 177.300 -0.086 0.000 1.233 82 P CA 0.125 63.088 63.100 -0.228 0.000 0.764 82 P CB 0.720 32.373 31.700 -0.079 0.000 0.825 83 E N 0.428 120.587 120.200 -0.068 0.000 2.183 83 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 83 E C 0.371 176.975 176.600 0.006 0.000 1.364 83 E CA 0.976 57.365 56.400 -0.018 0.000 0.700 83 E CB -1.944 27.747 29.700 -0.015 0.000 1.106 83 E HN 0.636 nan 8.360 nan 0.000 0.347 84 H N 1.834 120.863 119.070 -0.070 0.000 2.886 84 H HA 0.035 4.590 4.556 -0.001 0.000 0.329 84 H C -1.030 174.278 175.328 -0.034 0.000 1.044 84 H CA -1.029 54.989 56.048 -0.050 0.000 1.456 84 H CB 1.099 30.826 29.762 -0.058 0.000 1.464 84 H HN -0.001 nan 8.280 nan 0.000 0.573 85 P HA -0.153 nan 4.420 nan 0.000 0.222 85 P C 0.069 177.460 177.300 0.153 0.000 1.142 85 P CA 1.332 64.448 63.100 0.028 0.000 0.788 85 P CB 0.392 32.044 31.700 -0.081 0.000 0.767 86 Q N -1.359 118.678 119.800 0.396 0.000 2.110 86 Q HA 0.171 4.510 4.340 -0.001 0.000 0.232 86 Q C -0.162 175.859 176.000 0.035 0.000 0.810 86 Q CA -0.355 55.548 55.803 0.167 0.000 1.083 86 Q CB 0.549 29.367 28.738 0.134 0.000 1.193 86 Q HN -0.063 nan 8.270 nan 0.000 0.471 87 Q N 1.464 121.303 119.800 0.065 0.000 2.435 87 Q HA -0.247 4.092 4.340 -0.001 0.000 0.286 87 Q C -0.605 175.284 176.000 -0.186 0.000 1.229 87 Q CA 0.816 56.594 55.803 -0.042 0.000 0.884 87 Q CB -0.887 27.833 28.738 -0.029 0.000 1.245 87 Q HN 0.502 nan 8.270 nan 0.000 0.488 88 E N -0.987 118.920 120.200 -0.488 0.000 2.345 88 E HA 0.626 4.975 4.350 -0.001 0.000 0.259 88 E C -0.703 175.683 176.600 -0.357 0.000 1.117 88 E CA 0.254 56.347 56.400 -0.513 0.000 0.913 88 E CB 0.721 29.945 29.700 -0.792 0.000 1.057 88 E HN 0.370 nan 8.360 nan 0.000 0.432 89 A N 2.752 125.464 122.820 -0.180 0.000 2.488 89 A HA 0.445 4.765 4.320 -0.001 0.000 0.298 89 A C -1.676 175.922 177.584 0.022 0.000 1.044 89 A CA -0.633 51.365 52.037 -0.065 0.000 0.693 89 A CB 0.692 19.676 19.000 -0.026 0.000 1.272 89 A HN 0.592 nan 8.150 nan 0.000 0.402 90 F N 2.125 122.013 119.950 -0.104 0.000 2.399 90 F HA 0.660 5.187 4.527 -0.001 0.000 0.334 90 F C -0.095 175.570 175.800 -0.225 0.000 1.097 90 F CA -0.602 57.273 58.000 -0.208 0.000 1.076 90 F CB 0.995 39.773 39.000 -0.370 0.000 1.162 90 F HN 0.438 nan 8.300 nan 0.000 0.495 91 I N 7.934 127.951 120.570 -0.921 0.000 2.276 91 I HA 0.039 4.209 4.170 -0.001 0.000 0.290 91 I C -0.133 175.480 176.117 -0.842 0.000 1.109 91 I CA -0.127 60.806 61.300 -0.611 0.000 1.229 91 I CB 0.200 37.930 38.000 -0.450 0.000 1.452 91 I HN 0.764 nan 8.210 nan 0.000 0.497 92 Y N 2.646 122.677 120.300 -0.448 0.000 2.293 92 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 92 Y C 0.876 176.694 175.900 -0.137 0.000 1.137 92 Y CA 0.960 58.792 58.100 -0.447 0.000 1.202 92 Y CB 0.065 37.707 38.460 -1.364 0.000 0.990 92 Y HN 0.505 nan 8.280 nan 0.000 0.537 93 D N -1.958 118.598 120.400 0.262 0.000 2.769 93 D HA 0.297 4.936 4.640 -0.001 0.000 0.219 93 D C -2.086 174.656 176.300 0.735 0.000 1.245 93 D CA -0.578 53.792 54.000 0.618 0.000 0.801 93 D CB 1.204 42.562 40.800 0.930 0.000 1.598 93 D HN -0.203 nan 8.370 nan 0.000 0.485 94 F N 2.401 122.654 119.950 0.505 0.000 2.639 94 F HA 0.704 5.230 4.527 -0.001 0.000 0.320 94 F C -0.947 174.801 175.800 -0.086 0.000 1.128 94 F CA 0.304 58.386 58.000 0.136 0.000 1.037 94 F CB 1.528 40.592 39.000 0.106 0.000 1.288 94 F HN 0.547 nan 8.300 nan 0.000 0.463 95 G N 3.946 111.580 108.800 -1.944 0.000 2.328 95 G HA2 0.523 4.483 3.960 -0.001 0.000 0.295 95 G HA3 0.523 4.483 3.960 -0.001 0.000 0.295 95 G C -2.936 170.624 174.900 -2.234 0.000 1.413 95 G CA -0.898 43.093 45.100 -1.848 0.000 0.817 95 G HN 0.648 nan 8.290 nan 0.000 0.546 96 L N -0.388 120.059 121.223 -1.293 0.000 2.319 96 L HA 0.671 5.011 4.340 -0.001 0.000 0.267 96 L C -0.332 176.334 176.870 -0.339 0.000 1.011 96 L CA -1.309 53.074 54.840 -0.761 0.000 0.818 96 L CB 1.435 43.339 42.059 -0.259 0.000 1.316 96 L HN 0.609 nan 8.230 nan 0.000 0.432 97 Y N 0.209 120.620 120.300 0.184 0.000 2.379 97 Y HA 0.032 4.582 4.550 -0.001 0.000 0.337 97 Y C 1.628 177.678 175.900 0.250 0.000 1.238 97 Y CA 0.253 58.578 58.100 0.374 0.000 1.405 97 Y CB 0.467 39.162 38.460 0.392 0.000 1.310 97 Y HN 0.684 nan 8.280 nan 0.000 0.569 98 E N 2.408 122.834 120.200 0.377 0.000 2.086 98 E HA -0.236 4.113 4.350 -0.001 0.000 0.205 98 E C -0.677 175.994 176.600 0.117 0.000 1.027 98 E CA 1.827 58.352 56.400 0.208 0.000 0.830 98 E CB -0.873 28.935 29.700 0.180 0.000 0.751 98 E HN 0.558 nan 8.360 nan 0.000 0.456 99 P HA -0.156 nan 4.420 nan 0.000 0.231 99 P C -0.051 177.066 177.300 -0.305 0.000 1.158 99 P CA 1.275 64.260 63.100 -0.191 0.000 0.763 99 P CB -0.032 31.458 31.700 -0.351 0.000 0.805 100 Y N -0.863 119.546 120.300 0.183 0.000 2.557 100 Y HA 0.306 4.856 4.550 -0.001 0.000 0.247 100 Y C 1.411 177.433 175.900 0.204 0.000 1.164 100 Y CA -0.597 57.641 58.100 0.231 0.000 1.218 100 Y CB 0.209 38.812 38.460 0.238 0.000 1.210 100 Y HN -0.194 nan 8.280 nan 0.000 0.529 101 R N -0.389 120.235 120.500 0.206 0.000 2.543 101 R HA 0.511 4.850 4.340 -0.001 0.000 0.268 101 R C 1.002 177.325 176.300 0.038 0.000 1.067 101 R CA 0.273 56.434 56.100 0.102 0.000 1.142 101 R CB 0.416 30.756 30.300 0.067 0.000 1.110 101 R HN 0.325 nan 8.270 nan 0.000 0.549 102 G N 0.850 109.642 108.800 -0.014 0.000 2.160 102 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.244 102 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.244 102 G C 0.348 175.183 174.900 -0.109 0.000 1.022 102 G CA 0.053 45.126 45.100 -0.045 0.000 0.741 102 G HN 0.463 nan 8.290 nan 0.000 0.508 103 K N -0.992 119.278 120.400 -0.216 0.000 2.521 103 K HA 0.380 4.700 4.320 -0.001 0.000 0.213 103 K C 1.615 177.936 176.600 -0.465 0.000 1.223 103 K CA 0.770 56.803 56.287 -0.423 0.000 1.013 103 K CB 0.809 32.821 32.500 -0.814 0.000 1.017 103 K HN 1.401 nan 8.250 nan 0.000 0.591 104 G N 1.548 110.175 108.800 -0.287 0.000 2.141 104 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.242 104 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.242 104 G C 0.542 175.398 174.900 -0.073 0.000 0.982 104 G CA 0.309 45.316 45.100 -0.156 0.000 0.662 104 G HN 0.172 nan 8.290 nan 0.000 0.527 105 Y N 0.214 120.528 120.300 0.024 0.000 2.314 105 Y HA 0.265 4.814 4.550 -0.001 0.000 0.293 105 Y C 3.021 178.943 175.900 0.037 0.000 1.129 105 Y CA 1.341 59.453 58.100 0.020 0.000 1.201 105 Y CB -0.869 37.599 38.460 0.013 0.000 0.999 105 Y HN 0.423 nan 8.280 nan 0.000 0.541 106 A N 0.592 123.519 122.820 0.178 0.000 1.865 106 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 106 A C 2.337 180.051 177.584 0.216 0.000 1.191 106 A CA 2.234 54.400 52.037 0.216 0.000 0.623 106 A CB -0.746 18.320 19.000 0.110 0.000 0.826 106 A HN 0.433 nan 8.150 nan 0.000 0.444 107 K N -0.575 119.889 120.400 0.106 0.000 2.057 107 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 107 K C 2.203 178.837 176.600 0.056 0.000 1.049 107 K CA 1.767 58.090 56.287 0.061 0.000 0.931 107 K CB -0.245 32.272 32.500 0.029 0.000 0.714 107 K HN 0.629 nan 8.250 nan 0.000 0.440 108 Q N -0.379 119.468 119.800 0.080 0.000 2.170 108 Q HA -0.099 4.241 4.340 -0.001 0.000 0.203 108 Q C 2.044 178.070 176.000 0.043 0.000 0.976 108 Q CA 1.290 57.131 55.803 0.063 0.000 0.858 108 Q CB -0.070 28.730 28.738 0.103 0.000 0.907 108 Q HN 0.458 nan 8.270 nan 0.000 0.433 109 A N 0.254 123.127 122.820 0.088 0.000 2.015 109 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 109 A C 1.871 179.434 177.584 -0.034 0.000 1.163 109 A CA 0.851 52.934 52.037 0.078 0.000 0.646 109 A CB -0.209 18.939 19.000 0.247 0.000 0.806 109 A HN 0.252 nan 8.150 nan 0.000 0.448 110 L N -0.973 120.204 121.223 -0.076 0.000 2.240 110 L HA 0.114 4.454 4.340 -0.001 0.000 0.211 110 L C 2.656 179.470 176.870 -0.094 0.000 1.106 110 L CA 1.462 56.193 54.840 -0.181 0.000 0.793 110 L CB -0.549 41.429 42.059 -0.135 0.000 0.927 110 L HN 0.359 nan 8.230 nan 0.000 0.446 111 A N -1.233 121.553 122.820 -0.057 0.000 2.016 111 A HA 0.116 4.436 4.320 -0.001 0.000 0.217 111 A C 2.345 179.879 177.584 -0.083 0.000 1.162 111 A CA 1.072 53.074 52.037 -0.059 0.000 0.662 111 A CB -0.524 18.454 19.000 -0.037 0.000 0.812 111 A HN 0.340 nan 8.150 nan 0.000 0.450 112 A N -0.447 122.317 122.820 -0.094 0.000 2.067 112 A HA 0.143 4.463 4.320 -0.001 0.000 0.217 112 A C 2.041 179.516 177.584 -0.182 0.000 1.156 112 A CA 0.987 52.945 52.037 -0.132 0.000 0.683 112 A CB -0.407 18.514 19.000 -0.132 0.000 0.808 112 A HN 0.508 nan 8.150 nan 0.000 0.455 113 L N -0.351 120.774 121.223 -0.163 0.000 2.005 113 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 113 L C 1.851 178.637 176.870 -0.141 0.000 1.072 113 L CA 2.185 56.924 54.840 -0.168 0.000 0.744 113 L CB -0.527 41.447 42.059 -0.141 0.000 0.895 113 L HN 0.314 nan 8.230 nan 0.000 0.433 114 D N -0.454 119.878 120.400 -0.113 0.000 2.104 114 D HA -0.276 4.363 4.640 -0.001 0.000 0.194 114 D C 2.032 178.266 176.300 -0.110 0.000 0.994 114 D CA 1.385 55.321 54.000 -0.106 0.000 0.830 114 D CB -0.196 40.543 40.800 -0.103 0.000 0.959 114 D HN 0.320 nan 8.370 nan 0.000 0.452 115 Q N 0.781 120.512 119.800 -0.116 0.000 2.061 115 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 115 Q C 1.917 177.838 176.000 -0.130 0.000 0.984 115 Q CA 2.162 57.898 55.803 -0.112 0.000 0.846 115 Q CB -0.464 28.208 28.738 -0.111 0.000 0.902 115 Q HN 0.218 nan 8.270 nan 0.000 0.421 116 A N 0.265 122.974 122.820 -0.185 0.000 1.873 116 A HA -0.002 4.318 4.320 -0.001 0.000 0.215 116 A C 2.325 179.823 177.584 -0.145 0.000 1.186 116 A CA 1.882 53.782 52.037 -0.227 0.000 0.616 116 A CB -1.333 17.397 19.000 -0.451 0.000 0.823 116 A HN 0.544 nan 8.150 nan 0.000 0.442 117 A N -0.005 122.746 122.820 -0.115 0.000 1.873 117 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 117 A C 2.249 179.795 177.584 -0.063 0.000 1.193 117 A CA 1.781 53.781 52.037 -0.062 0.000 0.629 117 A CB -0.588 18.380 19.000 -0.053 0.000 0.826 117 A HN 0.556 nan 8.150 nan 0.000 0.447 118 R N 0.602 121.058 120.500 -0.073 0.000 2.096 118 R HA -0.095 4.244 4.340 -0.001 0.000 0.240 118 R C 1.783 178.052 176.300 -0.051 0.000 1.139 118 R CA 1.182 57.245 56.100 -0.062 0.000 0.952 118 R CB -0.712 29.549 30.300 -0.066 0.000 0.854 118 R HN 0.720 nan 8.270 nan 0.000 0.436 122 I N 1.897 122.442 120.570 -0.042 0.000 2.741 122 I HA 0.077 4.246 4.170 -0.001 0.000 0.288 122 I C 1.523 177.601 176.117 -0.066 0.000 1.192 122 I CA 0.385 61.650 61.300 -0.058 0.000 1.426 122 I CB 0.817 38.785 38.000 -0.054 0.000 1.367 122 I HN 0.066 nan 8.210 nan 0.000 0.563 123 R N 4.522 124.977 120.500 -0.075 0.000 2.335 123 R HA 0.226 4.565 4.340 -0.001 0.000 0.210 123 R C 0.247 176.491 176.300 -0.094 0.000 0.892 123 R CA 0.077 56.133 56.100 -0.074 0.000 1.048 123 R CB 0.614 30.881 30.300 -0.055 0.000 1.067 123 R HN 0.550 nan 8.270 nan 0.000 0.524 124 K N 0.652 120.984 120.400 -0.113 0.000 2.546 124 K HA 0.401 4.720 4.320 -0.001 0.000 0.264 124 K C -1.666 174.863 176.600 -0.118 0.000 0.937 124 K CA -0.529 55.683 56.287 -0.125 0.000 0.833 124 K CB 1.722 34.151 32.500 -0.118 0.000 1.378 124 K HN -0.121 nan 8.250 nan 0.000 0.432 125 L N 1.640 122.801 121.223 -0.105 0.000 2.362 125 L HA 0.547 4.886 4.340 -0.001 0.000 0.271 125 L C -0.457 176.452 176.870 0.066 0.000 1.002 125 L CA -0.830 53.997 54.840 -0.022 0.000 0.818 125 L CB 2.061 44.139 42.059 0.031 0.000 1.298 125 L HN 0.586 nan 8.230 nan 0.000 0.420 126 S N 2.747 118.470 115.700 0.039 0.000 2.548 126 S HA 0.919 5.388 4.470 -0.001 0.000 0.286 126 S C -1.176 173.250 174.600 -0.290 0.000 1.098 126 S CA -0.517 57.716 58.200 0.054 0.000 0.930 126 S CB 1.630 64.938 63.200 0.181 0.000 1.070 126 S HN 0.463 nan 8.310 nan 0.000 0.480 127 L N 1.418 122.422 121.223 -0.366 0.000 2.720 127 L HA 0.685 5.025 4.340 -0.001 0.000 0.261 127 L C -1.180 175.490 176.870 -0.333 0.000 1.046 127 L CA -0.753 53.595 54.840 -0.820 0.000 0.886 127 L CB 1.525 43.044 42.059 -0.901 0.000 1.493 127 L HN 0.809 nan 8.230 nan 0.000 0.407 128 H N 0.493 119.338 119.070 -0.376 0.000 2.495 128 H HA 0.853 5.409 4.556 -0.001 0.000 0.348 128 H C -1.790 173.378 175.328 -0.268 0.000 1.113 128 H CA -0.681 55.260 56.048 -0.179 0.000 1.195 128 H CB 2.320 32.078 29.762 -0.007 0.000 1.521 128 H HN 0.734 nan 8.280 nan 0.000 0.509 129 V N 6.895 126.348 119.914 -0.767 0.000 2.686 129 V HA 0.306 4.426 4.120 -0.001 0.000 0.306 129 V C -1.110 174.590 176.094 -0.658 0.000 1.065 129 V CA -0.662 61.375 62.300 -0.438 0.000 0.894 129 V CB 1.249 32.990 31.823 -0.138 0.000 1.004 129 V HN 0.640 nan 8.190 nan 0.000 0.424 130 F N 5.112 124.901 119.950 -0.267 0.000 2.538 130 F HA 0.373 4.900 4.527 -0.001 0.000 0.371 130 F C 1.685 177.256 175.800 -0.382 0.000 1.087 130 F CA 0.779 58.574 58.000 -0.342 0.000 1.250 130 F CB 1.162 39.820 39.000 -0.571 0.000 1.110 130 F HN 0.732 nan 8.300 nan 0.000 0.570 131 A N 3.401 126.175 122.820 -0.075 0.000 1.927 131 A HA -0.272 4.048 4.320 -0.001 0.000 0.220 131 A C 2.191 179.769 177.584 -0.010 0.000 1.185 131 A CA 2.179 54.197 52.037 -0.032 0.000 0.639 131 A CB -1.294 17.725 19.000 0.031 0.000 0.820 131 A HN 0.934 nan 8.150 nan 0.000 0.451 132 H N -1.580 117.557 119.070 0.111 0.000 2.491 132 H HA 0.016 4.572 4.556 -0.001 0.000 0.290 132 H C 0.329 175.708 175.328 0.084 0.000 1.050 132 H CA 1.100 57.191 56.048 0.071 0.000 1.309 132 H CB -0.499 29.281 29.762 0.031 0.000 1.392 132 H HN 0.427 nan 8.280 nan 0.000 0.554 133 N N 1.954 120.569 118.700 -0.142 0.000 3.193 133 N HA -0.044 4.696 4.740 -0.001 0.000 0.312 133 N C 1.135 176.676 175.510 0.051 0.000 1.261 133 N CA -0.166 52.905 53.050 0.035 0.000 1.208 133 N CB 0.380 38.906 38.487 0.065 0.000 1.471 133 N HN 0.237 nan 8.380 nan 0.000 0.548 134 Q N -0.535 119.302 119.800 0.062 0.000 2.077 134 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 134 Q C 1.516 177.532 176.000 0.027 0.000 0.989 134 Q CA 1.743 57.572 55.803 0.044 0.000 0.853 134 Q CB -0.365 28.402 28.738 0.048 0.000 0.907 134 Q HN 0.449 nan 8.270 nan 0.000 0.418 135 T N 0.057 114.627 114.554 0.026 0.000 2.788 135 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 135 T C 1.685 176.354 174.700 -0.052 0.000 1.044 135 T CA 1.295 63.393 62.100 -0.004 0.000 1.139 135 T CB -0.426 68.445 68.868 0.004 0.000 0.867 135 T HN 0.426 nan 8.240 nan 0.000 0.454 136 A N 1.847 124.640 122.820 -0.045 0.000 1.873 136 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 136 A C 2.379 179.859 177.584 -0.174 0.000 1.186 136 A CA 1.327 53.261 52.037 -0.173 0.000 0.616 136 A CB -0.492 18.522 19.000 0.023 0.000 0.823 136 A HN 0.406 nan 8.150 nan 0.000 0.442 137 R N -0.234 120.291 120.500 0.042 0.000 2.091 137 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 137 R C 2.268 178.605 176.300 0.061 0.000 1.136 137 R CA 1.734 57.903 56.100 0.115 0.000 0.959 137 R CB -0.292 30.048 30.300 0.067 0.000 0.856 137 R HN 0.458 nan 8.270 nan 0.000 0.437 138 K N 0.524 120.928 120.400 0.008 0.000 2.097 138 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 138 K C 2.079 178.670 176.600 -0.014 0.000 1.049 138 K CA 0.807 57.098 56.287 0.007 0.000 0.933 138 K CB -0.204 32.295 32.500 -0.001 0.000 0.717 138 K HN 0.143 nan 8.250 nan 0.000 0.442 139 L N 0.634 121.797 121.223 -0.099 0.000 2.017 139 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 139 L C 1.943 178.766 176.870 -0.078 0.000 1.073 139 L CA 1.996 56.753 54.840 -0.139 0.000 0.745 139 L CB -0.865 41.036 42.059 -0.263 0.000 0.894 139 L HN 0.176 nan 8.230 nan 0.000 0.432 140 Y N 1.068 121.386 120.300 0.030 0.000 2.224 140 Y HA -0.180 4.369 4.550 -0.001 0.000 0.289 140 Y C 2.712 178.718 175.900 0.176 0.000 1.146 140 Y CA 1.418 59.546 58.100 0.047 0.000 1.182 140 Y CB -0.590 37.744 38.460 -0.210 0.000 0.983 140 Y HN 0.352 nan 8.280 nan 0.000 0.524 141 E N -0.158 120.182 120.200 0.233 0.000 2.106 141 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 141 E C 2.056 178.727 176.600 0.119 0.000 0.984 141 E CA 1.179 57.679 56.400 0.167 0.000 0.806 141 E CB -0.235 29.526 29.700 0.102 0.000 0.750 141 E HN 0.610 nan 8.360 nan 0.000 0.458 142 Q N -0.012 119.841 119.800 0.088 0.000 2.167 142 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 142 Q C 1.981 178.019 176.000 0.063 0.000 0.970 142 Q CA 1.626 57.462 55.803 0.055 0.000 0.855 142 Q CB -0.025 28.730 28.738 0.028 0.000 0.911 142 Q HN 0.313 nan 8.270 nan 0.000 0.438 143 T N -3.606 111.016 114.554 0.114 0.000 3.219 143 T HA 0.314 4.663 4.350 -0.001 0.000 0.249 143 T C 1.126 175.856 174.700 0.049 0.000 1.099 143 T CA 0.452 62.611 62.100 0.100 0.000 0.988 143 T CB 0.525 69.488 68.868 0.159 0.000 0.999 143 T HN 0.418 nan 8.240 nan 0.000 0.550 144 G N 0.481 109.308 108.800 0.045 0.000 2.179 144 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 144 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 144 G C -0.165 174.671 174.900 -0.106 0.000 0.990 144 G CA -0.580 44.486 45.100 -0.057 0.000 0.646 144 G HN 0.516 nan 8.290 nan 0.000 0.517 145 F N 1.598 121.553 119.950 0.008 0.000 2.429 145 F HA 0.599 5.126 4.527 -0.001 0.000 0.348 145 F C 1.003 176.800 175.800 -0.005 0.000 1.109 145 F CA 0.361 58.355 58.000 -0.010 0.000 1.232 145 F CB 1.014 40.015 39.000 0.002 0.000 1.157 145 F HN 0.082 nan 8.300 nan 0.000 0.564 146 Q N 1.908 121.805 119.800 0.163 0.000 2.377 146 Q HA 0.282 4.622 4.340 -0.001 0.000 0.271 146 Q C -1.024 175.024 176.000 0.080 0.000 1.077 146 Q CA -1.027 54.830 55.803 0.091 0.000 0.820 146 Q CB 2.294 31.052 28.738 0.033 0.000 1.347 146 Q HN 0.563 nan 8.270 nan 0.000 0.444 147 E N 0.753 120.983 120.200 0.050 0.000 2.344 147 E HA 0.026 4.375 4.350 -0.001 0.000 0.270 147 E C 0.352 176.964 176.600 0.019 0.000 1.021 147 E CA 0.362 56.776 56.400 0.024 0.000 0.887 147 E CB 0.898 30.606 29.700 0.013 0.000 0.997 147 E HN 0.731 nan 8.360 nan 0.000 0.429 148 T N -1.164 113.398 114.554 0.014 0.000 3.028 148 T HA 0.080 4.429 4.350 -0.001 0.000 0.250 148 T C 0.203 174.908 174.700 0.009 0.000 0.979 148 T CA -0.194 61.915 62.100 0.014 0.000 1.004 148 T CB 0.505 69.386 68.868 0.023 0.000 1.120 148 T HN 0.256 nan 8.240 nan 0.000 0.482 149 D N 0.918 121.320 120.400 0.003 0.000 2.738 149 D HA 0.608 5.248 4.640 -0.001 0.000 0.237 149 D C -1.446 174.846 176.300 -0.013 0.000 1.123 149 D CA -0.343 53.658 54.000 0.000 0.000 0.856 149 D CB 3.236 44.041 40.800 0.008 0.000 1.552 149 D HN 0.086 nan 8.370 nan 0.000 0.480 150 V N 2.016 121.925 119.914 -0.008 0.000 2.525 150 V HA 0.271 4.391 4.120 -0.001 0.000 0.299 150 V C 0.322 176.415 176.094 -0.002 0.000 1.034 150 V CA -0.690 61.601 62.300 -0.014 0.000 0.863 150 V CB 1.889 33.707 31.823 -0.008 0.000 0.999 150 V HN 0.326 nan 8.190 nan 0.000 0.423 154 K N 0.922 121.337 120.400 0.026 0.000 2.553 154 K HA 0.429 4.749 4.320 -0.001 0.000 0.250 154 K C -1.365 175.248 176.600 0.021 0.000 0.953 154 K CA -0.652 55.648 56.287 0.022 0.000 0.800 154 K CB 1.691 34.202 32.500 0.019 0.000 1.243 154 K HN 0.713 nan 8.250 nan 0.000 0.435 155 K N 3.428 123.839 120.400 0.019 0.000 2.154 155 K HA 0.380 4.700 4.320 -0.001 0.000 0.264 155 K C -0.303 176.306 176.600 0.015 0.000 1.008 155 K CA -0.549 55.749 56.287 0.018 0.000 0.937 155 K CB 0.896 33.405 32.500 0.016 0.000 1.002 155 K HN 0.450 nan 8.250 nan 0.000 0.469 156 L N 2.872 124.103 121.223 0.014 0.000 2.334 156 L HA 0.383 4.722 4.340 -0.001 0.000 0.272 156 L C 0.005 176.881 176.870 0.010 0.000 1.020 156 L CA -1.043 53.804 54.840 0.012 0.000 0.812 156 L CB 1.125 43.191 42.059 0.012 0.000 1.264 156 L HN 0.415 nan 8.230 nan 0.000 0.439 157 L N 2.173 123.401 121.223 0.009 0.000 2.543 157 L HA -0.017 4.323 4.340 -0.001 0.000 0.285 157 L C 0.434 177.308 176.870 0.007 0.000 1.236 157 L CA 0.186 55.030 54.840 0.007 0.000 0.871 157 L CB -0.131 41.931 42.059 0.006 0.000 1.121 157 L HN 0.637 nan 8.230 nan 0.000 0.501 158 E N 0.000 120.204 120.200 0.006 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 158 E CA 0.000 56.404 56.400 0.006 0.000 0.976 158 E CB 0.000 29.703 29.700 0.005 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440