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 1mcy_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG 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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 V N 2.045 121.953 119.914 -0.011 0.000 2.612 1 V HA 0.495 4.615 4.120 -0.001 0.000 0.301 1 V C -0.853 175.224 176.094 -0.028 0.000 1.059 1 V CA -0.587 61.719 62.300 0.010 0.000 0.886 1 V CB 2.002 33.835 31.823 0.017 0.000 1.007 1 V HN 0.704 nan 8.190 nan 0.000 0.426 2 L N 3.756 124.948 121.223 -0.052 0.000 2.395 2 L HA 0.511 4.851 4.340 -0.001 0.000 0.269 2 L C 1.000 177.827 176.870 -0.072 0.000 1.133 2 L CA 0.768 55.458 54.840 -0.251 0.000 0.812 2 L CB 1.580 43.089 42.059 -0.916 0.000 1.125 2 L HN 0.903 nan 8.230 nan 0.000 0.452 3 S N 0.618 116.257 115.700 -0.101 0.000 2.624 3 S HA 0.138 4.607 4.470 -0.001 0.000 0.263 3 S C 0.963 175.622 174.600 0.099 0.000 1.287 3 S CA -0.153 58.054 58.200 0.012 0.000 0.990 3 S CB 0.862 64.051 63.200 -0.017 0.000 0.950 3 S HN 0.642 nan 8.310 nan 0.000 0.561 4 E N 1.490 121.791 120.200 0.167 0.000 2.150 4 E HA 0.013 4.362 4.350 -0.001 0.000 0.193 4 E C 1.949 178.643 176.600 0.156 0.000 0.985 4 E CA 1.730 58.271 56.400 0.236 0.000 0.814 4 E CB -1.106 28.684 29.700 0.149 0.000 0.752 4 E HN 0.847 nan 8.360 nan 0.000 0.466 5 G N 0.189 109.029 108.800 0.067 0.000 2.408 5 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 5 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 5 G C 1.369 176.269 174.900 0.000 0.000 1.150 5 G CA 0.753 45.871 45.100 0.031 0.000 0.776 5 G HN 0.353 nan 8.290 nan 0.000 0.542 6 E N -0.277 119.882 120.200 -0.069 0.000 2.047 6 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 6 E C 2.197 178.695 176.600 -0.170 0.000 0.987 6 E CA 0.800 57.096 56.400 -0.174 0.000 0.799 6 E CB -0.232 29.279 29.700 -0.314 0.000 0.752 6 E HN 0.691 nan 8.360 nan 0.000 0.449 7 W N 1.680 122.986 121.300 0.010 0.000 2.342 7 W HA -0.200 4.460 4.660 -0.001 0.000 0.297 7 W C 2.505 179.045 176.519 0.035 0.000 1.213 7 W CA 0.824 58.178 57.345 0.015 0.000 1.251 7 W CB -0.070 29.396 29.460 0.010 0.000 1.136 7 W HN 0.145 nan 8.180 nan 0.000 0.526 8 Q N 0.042 119.986 119.800 0.241 0.000 2.084 8 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 8 Q C 2.221 178.322 176.000 0.169 0.000 0.978 8 Q CA 1.509 57.419 55.803 0.179 0.000 0.844 8 Q CB -0.604 28.197 28.738 0.105 0.000 0.898 8 Q HN 0.400 nan 8.270 nan 0.000 0.426 9 L N -0.211 121.080 121.223 0.113 0.000 2.083 9 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 9 L C 2.332 179.316 176.870 0.190 0.000 1.083 9 L CA 0.726 55.639 54.840 0.122 0.000 0.752 9 L CB -0.389 41.693 42.059 0.039 0.000 0.899 9 L HN 0.095 nan 8.230 nan 0.000 0.433 10 V N -0.060 119.955 119.914 0.167 0.000 2.307 10 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 10 V C 2.222 178.476 176.094 0.267 0.000 1.045 10 V CA 1.550 63.972 62.300 0.204 0.000 1.024 10 V CB -0.269 31.648 31.823 0.156 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.449 11 L N -0.779 120.607 121.223 0.273 0.000 2.395 11 L HA -0.078 4.261 4.340 -0.001 0.000 0.218 11 L C 2.428 179.449 176.870 0.251 0.000 1.130 11 L CA 0.992 55.987 54.840 0.259 0.000 0.826 11 L CB -0.623 41.561 42.059 0.209 0.000 0.941 11 L HN 0.456 nan 8.230 nan 0.000 0.451 12 H N -0.459 118.696 119.070 0.141 0.000 2.333 12 H HA -0.116 4.439 4.556 -0.001 0.000 0.302 12 H C 2.084 177.449 175.328 0.062 0.000 1.075 12 H CA 1.705 57.808 56.048 0.091 0.000 1.348 12 H CB 0.109 29.917 29.762 0.076 0.000 1.393 12 H HN 0.013 nan 8.280 nan 0.000 0.509 13 V N 0.330 120.278 119.914 0.056 0.000 2.719 13 V HA -0.131 3.988 4.120 -0.001 0.000 0.252 13 V C 2.018 178.013 176.094 -0.165 0.000 1.065 13 V CA 1.335 63.574 62.300 -0.103 0.000 1.086 13 V CB -0.536 31.367 31.823 0.133 0.000 0.700 13 V HN 0.675 nan 8.190 nan 0.000 0.467 14 W N 0.380 121.589 121.300 -0.152 0.000 2.374 14 W HA -0.156 4.504 4.660 -0.001 0.000 0.288 14 W C 2.225 178.623 176.519 -0.202 0.000 1.218 14 W CA 1.435 58.680 57.345 -0.166 0.000 1.245 14 W CB -0.161 29.260 29.460 -0.066 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.545 15 A N 0.743 123.507 122.820 -0.093 0.000 1.969 15 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 15 A C 1.964 179.373 177.584 -0.291 0.000 1.169 15 A CA 1.468 53.413 52.037 -0.154 0.000 0.635 15 A CB -0.523 18.420 19.000 -0.095 0.000 0.810 15 A HN 0.040 nan 8.150 nan 0.000 0.445 16 K N -0.085 120.069 120.400 -0.410 0.000 2.025 16 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 16 K C 1.972 178.269 176.600 -0.504 0.000 1.049 16 K CA 1.297 57.319 56.287 -0.442 0.000 0.933 16 K CB -1.342 30.745 32.500 -0.688 0.000 0.714 16 K HN 0.320 nan 8.250 nan 0.000 0.438 17 V N 2.215 121.631 119.914 -0.830 0.000 2.324 17 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 17 V C 1.983 177.558 176.094 -0.866 0.000 1.060 17 V CA 1.885 63.449 62.300 -1.226 0.000 1.042 17 V CB -0.534 30.358 31.823 -1.552 0.000 0.650 17 V HN 0.412 nan 8.190 nan 0.000 0.450 18 E N -0.047 119.749 120.200 -0.674 0.000 2.472 18 E HA -0.052 4.297 4.350 -0.001 0.000 0.200 18 E C 2.130 178.608 176.600 -0.204 0.000 1.046 18 E CA 0.731 56.902 56.400 -0.382 0.000 0.871 18 E CB -0.204 29.342 29.700 -0.256 0.000 0.806 18 E HN 0.644 nan 8.360 nan 0.000 0.533 19 A N 1.433 124.146 122.820 -0.179 0.000 2.067 19 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 19 A C 0.961 178.530 177.584 -0.026 0.000 1.158 19 A CA 1.021 53.014 52.037 -0.073 0.000 0.661 19 A CB 0.271 19.248 19.000 -0.038 0.000 0.801 19 A HN 0.107 nan 8.150 nan 0.000 0.452 20 D N -1.472 118.924 120.400 -0.006 0.000 2.668 20 D HA 0.308 4.947 4.640 -0.001 0.000 0.247 20 D C 0.560 176.921 176.300 0.102 0.000 1.268 20 D CA -0.268 53.771 54.000 0.065 0.000 0.842 20 D CB 0.445 41.308 40.800 0.105 0.000 1.399 20 D HN -0.134 nan 8.370 nan 0.000 0.530 21 V N 1.774 121.685 119.914 -0.006 0.000 2.358 21 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 21 V C 2.522 178.639 176.094 0.040 0.000 1.047 21 V CA 2.105 64.386 62.300 -0.030 0.000 1.035 21 V CB -0.554 31.245 31.823 -0.040 0.000 0.658 21 V HN 0.572 nan 8.190 nan 0.000 0.452 22 A N 0.552 123.393 122.820 0.035 0.000 1.898 22 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 22 A C 2.407 180.004 177.584 0.021 0.000 1.181 22 A CA 1.805 53.860 52.037 0.030 0.000 0.620 22 A CB -1.134 17.875 19.000 0.016 0.000 0.819 22 A HN 0.512 nan 8.150 nan 0.000 0.442 23 G N -1.254 107.552 108.800 0.010 0.000 2.418 23 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 23 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 23 G C 1.396 176.244 174.900 -0.086 0.000 1.158 23 G CA 1.290 46.357 45.100 -0.055 0.000 0.771 23 G HN 0.684 nan 8.290 nan 0.000 0.545 24 H N 0.047 119.071 119.070 -0.077 0.000 2.395 24 H HA 0.083 4.638 4.556 -0.001 0.000 0.299 24 H C 2.821 178.108 175.328 -0.068 0.000 1.070 24 H CA 1.157 57.150 56.048 -0.093 0.000 1.356 24 H CB -0.279 29.393 29.762 -0.150 0.000 1.401 24 H HN 0.343 nan 8.280 nan 0.000 0.524 25 G N 0.228 109.082 108.800 0.089 0.000 2.440 25 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 25 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 25 G C 1.497 176.463 174.900 0.109 0.000 1.154 25 G CA 0.822 45.981 45.100 0.097 0.000 0.767 25 G HN 0.399 nan 8.290 nan 0.000 0.552 26 Q N -0.048 119.780 119.800 0.046 0.000 2.030 26 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 26 Q C 2.380 178.374 176.000 -0.009 0.000 0.986 26 Q CA 1.553 57.364 55.803 0.012 0.000 0.843 26 Q CB -0.148 28.571 28.738 -0.030 0.000 0.904 26 Q HN 0.334 nan 8.270 nan 0.000 0.420 27 D N 0.425 120.798 120.400 -0.046 0.000 2.123 27 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 27 D C 1.791 178.055 176.300 -0.060 0.000 0.992 27 D CA 1.043 55.007 54.000 -0.059 0.000 0.833 27 D CB -0.200 40.542 40.800 -0.096 0.000 0.954 27 D HN 0.224 nan 8.370 nan 0.000 0.455 28 I N -0.246 120.277 120.570 -0.079 0.000 2.179 28 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 28 I C 2.031 177.968 176.117 -0.300 0.000 1.088 28 I CA 0.789 61.991 61.300 -0.163 0.000 1.357 28 I CB -0.126 37.755 38.000 -0.197 0.000 1.051 28 I HN -0.093 nan 8.210 nan 0.000 0.409 29 F N 0.552 120.338 119.950 -0.274 0.000 2.186 29 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 29 F C 2.285 177.734 175.800 -0.585 0.000 1.090 29 F CA 1.365 59.017 58.000 -0.579 0.000 1.307 29 F CB -0.440 38.230 39.000 -0.550 0.000 1.019 29 F HN -0.036 nan 8.300 nan 0.000 0.489 30 I N -0.529 119.995 120.570 -0.077 0.000 2.252 30 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 30 I C 2.593 178.680 176.117 -0.050 0.000 1.102 30 I CA 1.010 62.304 61.300 -0.010 0.000 1.385 30 I CB -0.294 37.702 38.000 -0.006 0.000 1.064 30 I HN -0.011 nan 8.210 nan 0.000 0.414 31 R N 1.704 122.142 120.500 -0.104 0.000 2.081 31 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 31 R C 2.112 178.337 176.300 -0.125 0.000 1.131 31 R CA 1.736 57.754 56.100 -0.136 0.000 0.960 31 R CB -1.122 29.096 30.300 -0.138 0.000 0.856 31 R HN 0.266 nan 8.270 nan 0.000 0.436 32 L N -0.184 120.939 121.223 -0.167 0.000 1.989 32 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 32 L C 1.953 178.841 176.870 0.030 0.000 1.071 32 L CA 1.882 56.654 54.840 -0.114 0.000 0.749 32 L CB -0.744 41.133 42.059 -0.303 0.000 0.890 32 L HN 0.166 nan 8.230 nan 0.000 0.431 33 F N 0.220 120.195 119.950 0.042 0.000 2.234 33 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 33 F C 2.385 178.158 175.800 -0.046 0.000 1.087 33 F CA 1.050 59.060 58.000 0.016 0.000 1.340 33 F CB -0.979 38.027 39.000 0.010 0.000 1.031 33 F HN 0.137 nan 8.300 nan 0.000 0.500 34 K N -0.382 120.086 120.400 0.114 0.000 2.062 34 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 34 K C 2.218 178.757 176.600 -0.102 0.000 1.051 34 K CA 1.505 57.789 56.287 -0.006 0.000 0.941 34 K CB -0.420 32.054 32.500 -0.042 0.000 0.719 34 K HN 0.098 nan 8.250 nan 0.000 0.440 35 S N -0.071 115.527 115.700 -0.170 0.000 2.387 35 S HA -0.047 4.422 4.470 -0.001 0.000 0.226 35 S C 0.541 174.735 174.600 -0.677 0.000 1.026 35 S CA 0.757 58.713 58.200 -0.407 0.000 0.972 35 S CB -0.012 62.931 63.200 -0.428 0.000 0.814 35 S HN 0.318 nan 8.310 nan 0.000 0.477 36 H N -0.268 118.688 119.070 -0.190 0.000 2.488 36 H HA 0.253 4.808 4.556 -0.001 0.000 0.237 36 H C -2.412 172.860 175.328 -0.094 0.000 1.395 36 H CA -1.555 54.322 56.048 -0.286 0.000 1.491 36 H CB 1.050 30.418 29.762 -0.657 0.000 1.567 36 H HN 0.160 nan 8.280 nan 0.000 0.508 37 P HA -0.174 nan 4.420 nan 0.000 0.222 37 P C 1.796 179.131 177.300 0.059 0.000 1.147 37 P CA 0.956 64.084 63.100 0.047 0.000 0.790 37 P CB 0.410 32.109 31.700 -0.000 0.000 0.780 38 E N 0.108 120.342 120.200 0.057 0.000 2.209 38 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 38 E C 1.438 178.090 176.600 0.087 0.000 0.993 38 E CA 2.197 58.652 56.400 0.091 0.000 0.819 38 E CB -1.690 28.099 29.700 0.147 0.000 0.745 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.209 114.362 114.554 0.028 0.000 2.867 39 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 39 T C 1.992 176.949 174.700 0.430 0.000 1.057 39 T CA 0.985 63.159 62.100 0.123 0.000 1.136 39 T CB -0.401 68.586 68.868 0.198 0.000 0.874 39 T HN 0.147 nan 8.240 nan 0.000 0.466 40 L N 1.482 122.842 121.223 0.229 0.000 2.265 40 L HA 0.077 4.416 4.340 -0.001 0.000 0.215 40 L C 2.298 179.225 176.870 0.094 0.000 1.117 40 L CA 1.567 56.326 54.840 -0.135 0.000 0.782 40 L CB -0.746 41.005 42.059 -0.514 0.000 0.914 40 L HN 0.312 nan 8.230 nan 0.000 0.441 41 E N -0.841 119.437 120.200 0.130 0.000 2.338 41 E HA -0.165 4.184 4.350 -0.001 0.000 0.197 41 E C 1.602 178.280 176.600 0.131 0.000 1.007 41 E CA 0.440 56.910 56.400 0.116 0.000 0.849 41 E CB 0.065 29.838 29.700 0.121 0.000 0.774 41 E HN 0.387 nan 8.360 nan 0.000 0.506 42 K N 0.059 120.568 120.400 0.181 0.000 2.366 42 K HA 0.017 4.337 4.320 -0.001 0.000 0.198 42 K C -0.011 176.470 176.600 -0.199 0.000 1.044 42 K CA 0.383 56.672 56.287 0.003 0.000 0.973 42 K CB 0.133 32.627 32.500 -0.009 0.000 0.767 42 K HN 0.048 nan 8.250 nan 0.000 0.475 43 F N 1.901 121.863 119.950 0.021 0.000 2.335 43 F HA 0.128 4.654 4.527 -0.001 0.000 0.365 43 F C 1.082 176.769 175.800 -0.187 0.000 1.122 43 F CA -0.630 57.306 58.000 -0.108 0.000 1.151 43 F CB 0.926 39.890 39.000 -0.061 0.000 1.282 43 F HN -0.131 nan 8.300 nan 0.000 0.513 44 D N 1.679 122.040 120.400 -0.065 0.000 2.263 44 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 44 D C 2.062 178.290 176.300 -0.122 0.000 0.971 44 D CA 1.133 55.092 54.000 -0.070 0.000 0.867 44 D CB 0.034 40.794 40.800 -0.068 0.000 0.929 44 D HN 0.522 nan 8.370 nan 0.000 0.492 45 R N -0.815 119.501 120.500 -0.307 0.000 2.153 45 R HA 0.009 4.348 4.340 -0.001 0.000 0.218 45 R C 1.111 177.194 176.300 -0.363 0.000 1.072 45 R CA 0.673 56.507 56.100 -0.442 0.000 0.990 45 R CB 0.121 29.966 30.300 -0.758 0.000 0.889 45 R HN 0.143 nan 8.270 nan 0.000 0.452 46 F N -0.694 119.323 119.950 0.111 0.000 2.752 46 F HA 0.271 4.797 4.527 -0.002 0.000 0.310 46 F C 1.638 177.316 175.800 -0.204 0.000 1.097 46 F CA -0.725 57.224 58.000 -0.086 0.000 1.238 46 F CB -0.138 38.692 39.000 -0.285 0.000 1.061 46 F HN -0.243 nan 8.300 nan 0.000 0.591 47 K N 0.674 121.103 120.400 0.047 0.000 2.148 47 K HA -0.273 4.046 4.320 -0.001 0.000 0.213 47 K C 2.108 178.687 176.600 -0.037 0.000 1.050 47 K CA 2.267 58.562 56.287 0.013 0.000 0.932 47 K CB -0.314 32.225 32.500 0.066 0.000 0.717 47 K HN 0.438 nan 8.250 nan 0.000 0.462 48 H N -0.213 118.847 119.070 -0.017 0.000 2.547 48 H HA 0.030 4.586 4.556 -0.001 0.000 0.272 48 H C 0.289 175.608 175.328 -0.015 0.000 0.989 48 H CA 0.104 56.144 56.048 -0.013 0.000 1.214 48 H CB -0.730 29.029 29.762 -0.006 0.000 1.389 48 H HN 0.100 nan 8.280 nan 0.000 0.577 49 L N 1.919 122.689 121.223 -0.754 0.000 2.513 49 L HA 0.014 4.353 4.340 -0.001 0.000 0.272 49 L C 1.208 177.947 176.870 -0.219 0.000 1.187 49 L CA 0.246 54.814 54.840 -0.453 0.000 0.895 49 L CB 0.731 42.560 42.059 -0.383 0.000 1.147 49 L HN 0.146 nan 8.230 nan 0.000 0.483 50 K N 0.853 121.175 120.400 -0.130 0.000 2.313 50 K HA 0.099 4.418 4.320 -0.001 0.000 0.197 50 K C 0.562 177.127 176.600 -0.059 0.000 1.061 50 K CA 0.516 56.759 56.287 -0.074 0.000 0.980 50 K CB 0.568 33.046 32.500 -0.037 0.000 0.888 50 K HN 0.811 nan 8.250 nan 0.000 0.502 51 T N -2.548 111.972 114.554 -0.057 0.000 2.887 51 T HA 0.199 4.548 4.350 -0.001 0.000 0.292 51 T C 0.740 175.417 174.700 -0.037 0.000 1.087 51 T CA -0.902 61.174 62.100 -0.039 0.000 1.009 51 T CB 2.224 71.074 68.868 -0.029 0.000 1.203 51 T HN 0.067 nan 8.240 nan 0.000 0.518 52 E N 0.265 120.450 120.200 -0.025 0.000 2.150 52 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 52 E C 2.168 178.751 176.600 -0.027 0.000 0.985 52 E CA 1.170 57.558 56.400 -0.020 0.000 0.814 52 E CB -0.486 29.203 29.700 -0.018 0.000 0.752 52 E HN 0.744 nan 8.360 nan 0.000 0.466 53 A N 1.108 123.912 122.820 -0.027 0.000 1.933 53 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 53 A C 1.930 179.496 177.584 -0.030 0.000 1.175 53 A CA 1.615 53.636 52.037 -0.026 0.000 0.628 53 A CB -0.433 18.555 19.000 -0.021 0.000 0.814 53 A HN 0.334 nan 8.150 nan 0.000 0.444 54 E N -0.861 119.318 120.200 -0.036 0.000 2.107 54 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 54 E C 2.071 178.635 176.600 -0.060 0.000 0.982 54 E CA 1.163 57.539 56.400 -0.041 0.000 0.809 54 E CB -0.225 29.443 29.700 -0.052 0.000 0.756 54 E HN 0.656 nan 8.360 nan 0.000 0.459 55 M N 0.521 120.079 119.600 -0.070 0.000 2.117 55 M HA -0.194 4.286 4.480 -0.001 0.000 0.262 55 M C 2.157 178.408 176.300 -0.082 0.000 1.065 55 M CA 1.502 56.751 55.300 -0.085 0.000 1.114 55 M CB -0.081 32.500 32.600 -0.031 0.000 1.361 55 M HN -0.106 nan 8.290 nan 0.000 0.408 56 K N -0.026 120.341 120.400 -0.055 0.000 2.147 56 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 56 K C 1.741 178.311 176.600 -0.049 0.000 1.049 56 K CA 1.396 57.653 56.287 -0.051 0.000 0.936 56 K CB -0.109 32.367 32.500 -0.039 0.000 0.722 56 K HN 0.315 nan 8.250 nan 0.000 0.446 57 A N 0.199 122.993 122.820 -0.042 0.000 2.178 57 A HA 0.053 4.373 4.320 -0.001 0.000 0.211 57 A C 0.845 178.413 177.584 -0.027 0.000 1.157 57 A CA -0.023 51.997 52.037 -0.028 0.000 0.780 57 A CB 0.168 19.159 19.000 -0.015 0.000 0.828 57 A HN 0.143 nan 8.150 nan 0.000 0.476 58 S N 0.013 115.683 115.700 -0.051 0.000 2.488 58 S HA 0.181 4.650 4.470 -0.001 0.000 0.278 58 S C 0.895 175.461 174.600 -0.055 0.000 1.259 58 S CA -0.170 58.003 58.200 -0.045 0.000 1.061 58 S CB 0.731 63.871 63.200 -0.101 0.000 0.910 58 S HN 0.431 nan 8.310 nan 0.000 0.491 59 E N 3.442 123.638 120.200 -0.007 0.000 2.152 59 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 59 E C 1.060 177.664 176.600 0.007 0.000 0.983 59 E CA 1.194 57.593 56.400 -0.002 0.000 0.818 59 E CB 0.060 29.771 29.700 0.019 0.000 0.758 59 E HN 0.709 nan 8.360 nan 0.000 0.467 60 D N -0.434 120.001 120.400 0.059 0.000 2.144 60 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 60 D C 1.739 178.039 176.300 -0.001 0.000 0.978 60 D CA 0.446 54.540 54.000 0.156 0.000 0.833 60 D CB -0.133 40.899 40.800 0.386 0.000 0.961 60 D HN 0.147 nan 8.370 nan 0.000 0.470 61 L N 1.237 122.223 121.223 -0.395 0.000 2.046 61 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 61 L C 2.068 178.691 176.870 -0.412 0.000 1.077 61 L CA 1.801 56.101 54.840 -0.901 0.000 0.747 61 L CB -0.538 40.994 42.059 -0.878 0.000 0.896 61 L HN -0.136 nan 8.230 nan 0.000 0.432 62 K N -0.535 119.742 120.400 -0.205 0.000 2.057 62 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 62 K C 2.017 178.600 176.600 -0.028 0.000 1.049 62 K CA 1.491 57.725 56.287 -0.087 0.000 0.931 62 K CB -0.041 32.428 32.500 -0.052 0.000 0.714 62 K HN 0.285 nan 8.250 nan 0.000 0.440 63 K N 0.137 120.532 120.400 -0.008 0.000 2.097 63 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 63 K C 2.283 178.926 176.600 0.071 0.000 1.049 63 K CA 1.473 57.786 56.287 0.044 0.000 0.933 63 K CB -0.120 32.418 32.500 0.064 0.000 0.717 63 K HN 0.194 nan 8.250 nan 0.000 0.442 64 Q N 0.910 120.737 119.800 0.045 0.000 2.084 64 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 64 Q C 2.030 178.127 176.000 0.162 0.000 0.978 64 Q CA 1.956 57.810 55.803 0.085 0.000 0.844 64 Q CB -0.619 28.109 28.738 -0.016 0.000 0.898 64 Q HN 0.365 nan 8.270 nan 0.000 0.426 65 G N -0.622 108.258 108.800 0.133 0.000 2.422 65 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 65 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 65 G C 1.419 176.456 174.900 0.228 0.000 1.146 65 G CA 0.971 46.289 45.100 0.364 0.000 0.769 65 G HN 0.306 nan 8.290 nan 0.000 0.547 66 V N 0.820 120.820 119.914 0.144 0.000 2.358 66 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 66 V C 3.143 179.320 176.094 0.137 0.000 1.047 66 V CA 2.282 64.651 62.300 0.114 0.000 1.035 66 V CB -0.830 31.040 31.823 0.079 0.000 0.658 66 V HN 0.371 nan 8.190 nan 0.000 0.452 67 T N 0.105 114.751 114.554 0.153 0.000 2.665 67 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 67 T C 1.927 176.744 174.700 0.195 0.000 1.035 67 T CA 1.855 64.056 62.100 0.168 0.000 1.151 67 T CB -0.274 68.703 68.868 0.181 0.000 0.862 67 T HN 0.272 nan 8.240 nan 0.000 0.438 68 V N 1.301 121.366 119.914 0.251 0.000 2.295 68 V HA -0.088 4.031 4.120 -0.001 0.000 0.246 68 V C 2.480 178.680 176.094 0.175 0.000 1.049 68 V CA 1.486 63.934 62.300 0.247 0.000 1.024 68 V CB -0.578 31.449 31.823 0.340 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.504 120.832 121.223 0.188 0.000 2.156 69 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 69 L C 2.566 179.597 176.870 0.268 0.000 1.095 69 L CA 1.544 56.529 54.840 0.242 0.000 0.770 69 L CB -0.926 41.238 42.059 0.174 0.000 0.914 69 L HN 0.382 nan 8.230 nan 0.000 0.439 70 T N 0.127 114.790 114.554 0.181 0.000 2.777 70 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 70 T C 2.048 176.817 174.700 0.114 0.000 1.040 70 T CA 1.327 63.519 62.100 0.152 0.000 1.141 70 T CB -0.127 68.810 68.868 0.115 0.000 0.868 70 T HN 0.432 nan 8.240 nan 0.000 0.444 71 A N 1.192 124.070 122.820 0.097 0.000 1.898 71 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 71 A C 2.230 179.795 177.584 -0.032 0.000 1.181 71 A CA 1.167 53.235 52.037 0.051 0.000 0.620 71 A CB -0.736 18.308 19.000 0.074 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.098 121.281 121.223 -0.067 0.000 2.056 72 L HA 0.043 4.383 4.340 -0.001 0.000 0.207 72 L C 2.364 179.019 176.870 -0.358 0.000 1.078 72 L CA 2.225 56.903 54.840 -0.271 0.000 0.749 72 L CB -1.065 40.829 42.059 -0.274 0.000 0.901 72 L HN 0.286 nan 8.230 nan 0.000 0.433 73 G N -0.934 107.765 108.800 -0.168 0.000 2.440 73 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 73 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 73 G C 1.585 176.385 174.900 -0.166 0.000 1.154 73 G CA 0.784 45.750 45.100 -0.224 0.000 0.767 73 G HN 0.624 nan 8.290 nan 0.000 0.552 74 A N 0.422 123.206 122.820 -0.061 0.000 1.969 74 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 74 A C 2.376 179.915 177.584 -0.074 0.000 1.169 74 A CA 1.076 53.088 52.037 -0.040 0.000 0.635 74 A CB -0.266 18.736 19.000 0.003 0.000 0.810 74 A HN 0.384 nan 8.150 nan 0.000 0.445 75 I N -0.439 120.063 120.570 -0.112 0.000 2.202 75 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 75 I C 2.295 178.349 176.117 -0.104 0.000 1.091 75 I CA 1.032 62.282 61.300 -0.084 0.000 1.368 75 I CB -0.248 37.659 38.000 -0.156 0.000 1.058 75 I HN 0.272 nan 8.210 nan 0.000 0.410 76 L N 0.303 121.387 121.223 -0.232 0.000 2.131 76 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 76 L C 2.327 179.054 176.870 -0.240 0.000 1.092 76 L CA 1.386 56.107 54.840 -0.197 0.000 0.759 76 L CB -0.496 41.319 42.059 -0.407 0.000 0.903 76 L HN 0.163 nan 8.230 nan 0.000 0.435 77 K N -0.383 119.887 120.400 -0.216 0.000 2.365 77 K HA -0.095 4.224 4.320 -0.001 0.000 0.199 77 K C 1.864 178.335 176.600 -0.214 0.000 1.045 77 K CA 0.461 56.643 56.287 -0.174 0.000 0.962 77 K CB 0.133 32.578 32.500 -0.091 0.000 0.759 77 K HN 0.021 nan 8.250 nan 0.000 0.469 78 K N 1.058 121.337 120.400 -0.202 0.000 2.283 78 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 78 K C 0.092 176.468 176.600 -0.373 0.000 1.048 78 K CA 0.699 56.875 56.287 -0.184 0.000 0.948 78 K CB -0.125 32.340 32.500 -0.059 0.000 0.742 78 K HN 0.090 nan 8.250 nan 0.000 0.458 79 K N -0.495 119.406 120.400 -0.832 0.000 3.148 79 K HA -0.251 4.068 4.320 -0.001 0.000 0.267 79 K C 0.659 176.628 176.600 -1.052 0.000 0.996 79 K CA 0.304 55.493 56.287 -1.830 0.000 0.737 79 K CB -1.895 29.693 32.500 -1.519 0.000 1.308 79 K HN 0.475 nan 8.250 nan 0.000 0.470 80 G N -0.623 107.818 108.800 -0.599 0.000 2.238 80 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 80 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 80 G C -0.123 174.266 174.900 -0.851 0.000 0.996 80 G CA 0.171 44.978 45.100 -0.488 0.000 0.632 80 G HN 0.559 nan 8.290 nan 0.000 0.503 81 H N 1.198 120.025 119.070 -0.405 0.000 2.553 81 H HA 0.450 5.006 4.556 -0.001 0.000 0.222 81 H C 1.313 176.527 175.328 -0.188 0.000 1.779 81 H CA 0.384 56.264 56.048 -0.280 0.000 1.241 81 H CB -0.433 29.218 29.762 -0.184 0.000 1.647 81 H HN 0.764 nan 8.280 nan 0.000 0.523 82 H N -0.292 118.793 119.070 0.024 0.000 2.674 82 H HA 0.064 4.619 4.556 -0.002 0.000 0.274 82 H C 0.961 176.310 175.328 0.036 0.000 1.121 82 H CA -0.115 55.947 56.048 0.022 0.000 1.132 82 H CB 0.638 30.410 29.762 0.017 0.000 1.606 82 H HN 0.441 nan 8.280 nan 0.000 0.558 83 E N 2.005 122.340 120.200 0.224 0.000 2.097 83 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 83 E C 1.937 178.612 176.600 0.125 0.000 1.000 83 E CA 1.446 57.955 56.400 0.180 0.000 0.804 83 E CB -0.459 29.298 29.700 0.094 0.000 0.740 83 E HN 0.501 nan 8.360 nan 0.000 0.454 84 A N 1.397 124.276 122.820 0.098 0.000 1.898 84 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 84 A C 2.045 179.674 177.584 0.075 0.000 1.181 84 A CA 1.613 53.693 52.037 0.071 0.000 0.620 84 A CB -0.426 18.606 19.000 0.053 0.000 0.819 84 A HN 0.229 nan 8.150 nan 0.000 0.442 85 E N -0.512 119.741 120.200 0.090 0.000 2.150 85 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 85 E C 1.677 178.321 176.600 0.073 0.000 0.985 85 E CA 0.670 57.116 56.400 0.077 0.000 0.814 85 E CB -0.222 29.524 29.700 0.075 0.000 0.752 85 E HN 0.457 nan 8.360 nan 0.000 0.466 86 L N 0.448 121.716 121.223 0.076 0.000 2.313 86 L HA -0.058 4.281 4.340 -0.001 0.000 0.214 86 L C 1.755 178.654 176.870 0.049 0.000 1.119 86 L CA 1.366 56.231 54.840 0.042 0.000 0.809 86 L CB -0.050 42.012 42.059 0.006 0.000 0.933 86 L HN -0.044 nan 8.230 nan 0.000 0.449 87 K N -0.186 120.251 120.400 0.061 0.000 2.002 87 K HA -0.104 4.215 4.320 -0.001 0.000 0.209 87 K C -0.554 176.086 176.600 0.067 0.000 1.048 87 K CA 1.698 58.020 56.287 0.059 0.000 0.930 87 K CB -1.060 31.473 32.500 0.054 0.000 0.714 87 K HN 0.294 nan 8.250 nan 0.000 0.438 88 P HA -0.143 nan 4.420 nan 0.000 0.222 88 P C 1.311 178.680 177.300 0.115 0.000 1.153 88 P CA 0.947 64.094 63.100 0.079 0.000 0.798 88 P CB 0.177 31.923 31.700 0.076 0.000 0.796 89 L N 0.519 121.810 121.223 0.113 0.000 2.027 89 L HA 0.004 4.343 4.340 -0.001 0.000 0.206 89 L C 2.586 179.550 176.870 0.156 0.000 1.074 89 L CA 1.990 56.903 54.840 0.121 0.000 0.745 89 L CB -1.456 40.633 42.059 0.050 0.000 0.898 89 L HN -0.103 nan 8.230 nan 0.000 0.433 90 A N -1.235 121.660 122.820 0.125 0.000 1.930 90 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 90 A C 2.303 180.018 177.584 0.219 0.000 1.175 90 A CA 1.743 53.911 52.037 0.220 0.000 0.627 90 A CB -0.646 18.447 19.000 0.155 0.000 0.815 90 A HN 0.641 nan 8.150 nan 0.000 0.443 91 Q N 0.317 120.189 119.800 0.120 0.000 2.046 91 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 91 Q C 2.315 178.294 176.000 -0.035 0.000 0.975 91 Q CA 2.238 58.061 55.803 0.034 0.000 0.836 91 Q CB -0.190 28.559 28.738 0.018 0.000 0.896 91 Q HN 0.779 nan 8.270 nan 0.000 0.428 92 S N -0.540 115.169 115.700 0.015 0.000 2.355 92 S HA -0.180 4.289 4.470 -0.001 0.000 0.222 92 S C 1.589 175.994 174.600 -0.326 0.000 1.031 92 S CA 1.323 59.415 58.200 -0.179 0.000 0.993 92 S CB -0.651 62.523 63.200 -0.044 0.000 0.859 92 S HN 0.521 nan 8.310 nan 0.000 0.453 93 H N 1.871 120.913 119.070 -0.045 0.000 2.457 93 H HA 0.399 4.954 4.556 -0.002 0.000 0.294 93 H C 2.342 177.524 175.328 -0.244 0.000 1.064 93 H CA 0.962 57.046 56.048 0.061 0.000 1.330 93 H CB -0.567 29.377 29.762 0.303 0.000 1.395 93 H HN 0.602 nan 8.280 nan 0.000 0.541 94 A N -0.447 122.183 122.820 -0.317 0.000 1.878 94 A HA -0.053 4.266 4.320 -0.001 0.000 0.213 94 A C 2.214 179.279 177.584 -0.865 0.000 1.192 94 A CA 1.675 53.120 52.037 -0.986 0.000 0.619 94 A CB -0.368 18.189 19.000 -0.739 0.000 0.837 94 A HN 0.391 nan 8.150 nan 0.000 0.446 95 T N -1.219 113.043 114.554 -0.487 0.000 3.021 95 T HA 0.075 4.425 4.350 -0.001 0.000 0.245 95 T C 1.961 176.458 174.700 -0.340 0.000 1.028 95 T CA 1.166 63.047 62.100 -0.366 0.000 1.139 95 T CB 0.107 68.838 68.868 -0.228 0.000 0.884 95 T HN 0.422 nan 8.240 nan 0.000 0.457 96 K N 0.054 120.208 120.400 -0.411 0.000 2.063 96 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 96 K C 2.148 178.528 176.600 -0.367 0.000 1.039 96 K CA 0.718 56.755 56.287 -0.418 0.000 0.957 96 K CB 0.068 32.222 32.500 -0.577 0.000 0.764 96 K HN 0.271 nan 8.250 nan 0.000 0.447 97 H N 0.495 119.404 119.070 -0.268 0.000 2.448 97 H HA 0.127 4.682 4.556 -0.002 0.000 0.292 97 H C 0.033 175.209 175.328 -0.253 0.000 1.035 97 H CA 0.623 56.501 56.048 -0.284 0.000 1.349 97 H CB 0.246 29.764 29.762 -0.406 0.000 1.425 97 H HN 0.027 nan 8.280 nan 0.000 0.539 98 K N 0.462 120.706 120.400 -0.260 0.000 3.898 98 K HA -0.098 4.221 4.320 -0.001 0.000 0.282 98 K C -1.296 175.229 176.600 -0.124 0.000 1.014 98 K CA 0.132 56.210 56.287 -0.348 0.000 0.848 98 K CB -1.521 30.856 32.500 -0.205 0.000 1.469 98 K HN 0.183 nan 8.250 nan 0.000 0.446 99 I N 2.314 122.858 120.570 -0.044 0.000 2.328 99 I HA 0.271 4.440 4.170 -0.001 0.000 0.287 99 I C -1.797 174.481 176.117 0.269 0.000 1.012 99 I CA -2.704 58.689 61.300 0.155 0.000 1.195 99 I CB 0.877 39.086 38.000 0.348 0.000 1.350 99 I HN 0.068 nan 8.210 nan 0.000 0.464 100 P HA 0.177 nan 4.420 nan 0.000 0.272 100 P C 1.207 178.553 177.300 0.076 0.000 1.223 100 P CA -0.389 62.730 63.100 0.031 0.000 0.784 100 P CB 1.498 33.028 31.700 -0.285 0.000 0.923 101 I N 1.379 122.004 120.570 0.092 0.000 2.248 101 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 101 I C 2.248 178.304 176.117 -0.102 0.000 1.107 101 I CA 1.846 63.131 61.300 -0.025 0.000 1.373 101 I CB -1.416 36.531 38.000 -0.089 0.000 1.055 101 I HN 0.457 nan 8.210 nan 0.000 0.418 102 K N 1.125 121.426 120.400 -0.166 0.000 2.113 102 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 102 K C 2.057 178.349 176.600 -0.513 0.000 1.047 102 K CA 1.769 57.850 56.287 -0.344 0.000 0.928 102 K CB -0.475 31.862 32.500 -0.271 0.000 0.716 102 K HN 0.199 nan 8.250 nan 0.000 0.446 103 Y N 0.500 120.589 120.300 -0.351 0.000 2.373 103 Y HA 0.035 4.584 4.550 -0.001 0.000 0.293 103 Y C 1.893 177.782 175.900 -0.018 0.000 1.129 103 Y CA 0.554 58.567 58.100 -0.145 0.000 1.226 103 Y CB -0.406 38.153 38.460 0.164 0.000 1.000 103 Y HN -0.004 nan 8.280 nan 0.000 0.549 104 L N -0.533 120.773 121.223 0.138 0.000 2.201 104 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 104 L C 2.076 178.983 176.870 0.061 0.000 1.105 104 L CA 1.150 56.066 54.840 0.127 0.000 0.775 104 L CB -0.452 41.647 42.059 0.066 0.000 0.913 104 L HN 0.167 nan 8.230 nan 0.000 0.440 105 E N -0.072 120.090 120.200 -0.062 0.000 2.072 105 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 105 E C 2.154 178.784 176.600 0.051 0.000 0.985 105 E CA 1.048 57.417 56.400 -0.051 0.000 0.801 105 E CB -0.076 29.538 29.700 -0.143 0.000 0.750 105 E HN 0.312 nan 8.360 nan 0.000 0.452 106 F N 0.825 120.747 119.950 -0.047 0.000 2.095 106 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 106 F C 2.295 178.064 175.800 -0.052 0.000 1.104 106 F CA 0.656 58.545 58.000 -0.185 0.000 1.232 106 F CB -0.751 38.003 39.000 -0.411 0.000 0.987 106 F HN 0.029 nan 8.300 nan 0.000 0.475 107 I N -1.000 119.680 120.570 0.184 0.000 2.546 107 I HA -0.230 3.939 4.170 -0.001 0.000 0.255 107 I C 2.180 178.335 176.117 0.064 0.000 1.163 107 I CA 0.771 62.114 61.300 0.072 0.000 1.457 107 I CB -0.191 37.830 38.000 0.036 0.000 1.092 107 I HN 0.001 nan 8.210 nan 0.000 0.434 108 S N 0.396 116.158 115.700 0.104 0.000 2.368 108 S HA -0.252 4.217 4.470 -0.001 0.000 0.225 108 S C 1.840 176.509 174.600 0.115 0.000 1.030 108 S CA 1.583 59.844 58.200 0.103 0.000 0.999 108 S CB -0.269 62.997 63.200 0.111 0.000 0.844 108 S HN 0.540 nan 8.310 nan 0.000 0.459 109 E N 1.165 121.447 120.200 0.136 0.000 2.110 109 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 109 E C 2.079 178.771 176.600 0.152 0.000 0.988 109 E CA 1.051 57.545 56.400 0.156 0.000 0.804 109 E CB -0.211 29.606 29.700 0.196 0.000 0.745 109 E HN 0.485 nan 8.360 nan 0.000 0.458 110 A N 0.798 123.684 122.820 0.111 0.000 1.930 110 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 110 A C 2.115 179.747 177.584 0.080 0.000 1.175 110 A CA 0.993 53.072 52.037 0.070 0.000 0.627 110 A CB -0.458 18.521 19.000 -0.035 0.000 0.815 110 A HN 0.303 nan 8.150 nan 0.000 0.443 111 I N -0.386 120.221 120.570 0.061 0.000 2.226 111 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 111 I C 2.240 178.402 176.117 0.076 0.000 1.100 111 I CA 1.252 62.591 61.300 0.065 0.000 1.374 111 I CB -0.213 37.837 38.000 0.083 0.000 1.057 111 I HN 0.292 nan 8.210 nan 0.000 0.413 112 I N -0.234 120.416 120.570 0.133 0.000 2.315 112 I HA -0.327 3.842 4.170 -0.001 0.000 0.248 112 I C 2.591 178.798 176.117 0.150 0.000 1.117 112 I CA 1.382 62.798 61.300 0.193 0.000 1.404 112 I CB -0.490 37.665 38.000 0.258 0.000 1.071 112 I HN 0.289 nan 8.210 nan 0.000 0.419 113 H N 0.599 119.718 119.070 0.082 0.000 2.290 113 H HA -0.163 4.392 4.556 -0.001 0.000 0.298 113 H C 2.164 177.525 175.328 0.055 0.000 1.087 113 H CA 2.238 58.331 56.048 0.074 0.000 1.291 113 H CB -0.079 29.706 29.762 0.039 0.000 1.369 113 H HN 0.036 nan 8.280 nan 0.000 0.492 114 V N 0.647 120.588 119.914 0.045 0.000 2.427 114 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 114 V C 2.605 178.632 176.094 -0.112 0.000 1.051 114 V CA 1.672 63.964 62.300 -0.013 0.000 1.048 114 V CB -0.504 31.341 31.823 0.036 0.000 0.666 114 V HN 0.422 nan 8.190 nan 0.000 0.456 115 L N -0.561 120.548 121.223 -0.190 0.000 2.093 115 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 115 L C 2.573 179.191 176.870 -0.420 0.000 1.085 115 L CA 1.909 56.524 54.840 -0.374 0.000 0.755 115 L CB -0.864 40.616 42.059 -0.965 0.000 0.904 115 L HN 0.434 nan 8.230 nan 0.000 0.435 116 H N 0.061 118.890 119.070 -0.401 0.000 2.387 116 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 116 H C 2.357 177.620 175.328 -0.108 0.000 1.090 116 H CA 1.888 57.916 56.048 -0.033 0.000 1.332 116 H CB 0.200 30.018 29.762 0.093 0.000 1.386 116 H HN 0.157 nan 8.280 nan 0.000 0.516 117 S N -0.108 115.465 115.700 -0.211 0.000 2.357 117 S HA -0.043 4.426 4.470 -0.001 0.000 0.221 117 S C 2.046 176.481 174.600 -0.274 0.000 1.031 117 S CA 1.198 59.247 58.200 -0.251 0.000 0.982 117 S CB -0.024 63.048 63.200 -0.212 0.000 0.853 117 S HN 0.454 nan 8.310 nan 0.000 0.458 118 R N 0.042 120.340 120.500 -0.336 0.000 2.161 118 R HA 0.118 4.458 4.340 -0.001 0.000 0.213 118 R C 0.203 176.081 176.300 -0.702 0.000 1.055 118 R CA 0.743 56.517 56.100 -0.542 0.000 0.996 118 R CB 0.107 29.986 30.300 -0.703 0.000 0.901 118 R HN 0.406 nan 8.270 nan 0.000 0.456 119 H N -0.308 118.692 119.070 -0.116 0.000 2.624 119 H HA 0.180 4.735 4.556 -0.001 0.000 0.233 119 H C -1.928 173.397 175.328 -0.005 0.000 1.376 119 H CA -1.806 54.207 56.048 -0.059 0.000 1.137 119 H CB 0.980 30.703 29.762 -0.065 0.000 1.867 119 H HN 0.079 nan 8.280 nan 0.000 0.547 120 P HA -0.117 nan 4.420 nan 0.000 0.218 120 P C 1.733 179.081 177.300 0.079 0.000 1.148 120 P CA 1.234 64.324 63.100 -0.017 0.000 0.822 120 P CB 0.055 31.683 31.700 -0.121 0.000 0.784 121 G N -0.420 108.432 108.800 0.087 0.000 2.511 121 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 121 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 121 G C 0.992 175.981 174.900 0.148 0.000 1.133 121 G CA 0.432 45.589 45.100 0.096 0.000 0.792 121 G HN 0.191 nan 8.290 nan 0.000 0.539 122 D N -0.989 119.537 120.400 0.209 0.000 2.440 122 D HA 0.179 4.818 4.640 -0.001 0.000 0.216 122 D C -0.598 175.914 176.300 0.352 0.000 1.150 122 D CA -0.330 53.828 54.000 0.263 0.000 0.832 122 D CB 0.507 41.434 40.800 0.211 0.000 0.992 122 D HN 0.229 nan 8.370 nan 0.000 0.502 123 F N 0.777 120.790 119.950 0.104 0.000 2.541 123 F HA 0.369 4.895 4.527 -0.001 0.000 0.368 123 F C 0.826 176.692 175.800 0.111 0.000 1.530 123 F CA -0.719 57.348 58.000 0.113 0.000 1.102 123 F CB 0.475 39.558 39.000 0.137 0.000 1.382 123 F HN -0.188 nan 8.300 nan 0.000 0.541 124 G N 0.445 109.271 108.800 0.042 0.000 2.570 124 G HA2 0.340 4.299 3.960 -0.001 0.000 0.276 124 G HA3 0.340 4.299 3.960 -0.001 0.000 0.276 124 G C 1.119 175.940 174.900 -0.131 0.000 1.346 124 G CA 0.057 45.151 45.100 -0.009 0.000 1.034 124 G HN 0.479 nan 8.290 nan 0.000 0.512 125 A N -0.790 121.980 122.820 -0.083 0.000 1.902 125 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 125 A C 2.019 179.515 177.584 -0.146 0.000 1.181 125 A CA 2.226 54.198 52.037 -0.109 0.000 0.623 125 A CB -0.470 18.494 19.000 -0.059 0.000 0.818 125 A HN 0.527 nan 8.150 nan 0.000 0.443 126 D N 0.121 120.452 120.400 -0.114 0.000 2.117 126 D HA -0.038 4.602 4.640 -0.001 0.000 0.198 126 D C 2.243 178.451 176.300 -0.152 0.000 0.982 126 D CA 1.535 55.468 54.000 -0.111 0.000 0.828 126 D CB -0.513 40.243 40.800 -0.073 0.000 0.967 126 D HN 0.416 nan 8.370 nan 0.000 0.464 127 A N 0.796 123.510 122.820 -0.176 0.000 1.933 127 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 127 A C 2.139 179.464 177.584 -0.432 0.000 1.175 127 A CA 1.750 53.669 52.037 -0.198 0.000 0.628 127 A CB -0.642 18.305 19.000 -0.090 0.000 0.814 127 A HN 0.252 nan 8.150 nan 0.000 0.444 128 Q N -0.694 118.673 119.800 -0.722 0.000 2.083 128 Q HA -0.066 4.273 4.340 -0.001 0.000 0.198 128 Q C 2.079 177.904 176.000 -0.291 0.000 0.969 128 Q CA 1.410 56.731 55.803 -0.803 0.000 0.838 128 Q CB -0.517 27.794 28.738 -0.711 0.000 0.900 128 Q HN 0.558 nan 8.270 nan 0.000 0.436 129 G N 0.447 109.115 108.800 -0.219 0.000 2.440 129 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 129 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 129 G C 1.438 176.259 174.900 -0.131 0.000 1.154 129 G CA 0.971 45.989 45.100 -0.136 0.000 0.767 129 G HN 0.500 nan 8.290 nan 0.000 0.552 130 A N 0.167 122.898 122.820 -0.148 0.000 1.898 130 A HA 0.042 4.362 4.320 -0.001 0.000 0.216 130 A C 2.322 179.823 177.584 -0.138 0.000 1.181 130 A CA 2.220 54.159 52.037 -0.163 0.000 0.620 130 A CB -0.358 18.554 19.000 -0.147 0.000 0.819 130 A HN 0.402 nan 8.150 nan 0.000 0.442 131 M N 0.553 120.125 119.600 -0.048 0.000 2.132 131 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 131 M C 1.682 178.001 176.300 0.032 0.000 1.065 131 M CA 2.197 57.531 55.300 0.056 0.000 1.122 131 M CB -0.764 32.012 32.600 0.293 0.000 1.365 131 M HN 0.501 nan 8.290 nan 0.000 0.411 132 N N 0.056 118.765 118.700 0.015 0.000 2.120 132 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 132 N C 1.708 177.204 175.510 -0.024 0.000 1.024 132 N CA 1.801 54.859 53.050 0.014 0.000 0.852 132 N CB -0.207 38.280 38.487 0.001 0.000 1.003 132 N HN 0.469 nan 8.380 nan 0.000 0.424 133 K N -0.494 119.859 120.400 -0.077 0.000 2.063 133 K HA -0.051 4.269 4.320 -0.001 0.000 0.208 133 K C 1.825 178.353 176.600 -0.119 0.000 1.048 133 K CA 1.300 57.520 56.287 -0.111 0.000 0.928 133 K CB -0.262 32.133 32.500 -0.175 0.000 0.713 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 A N 0.603 123.325 122.820 -0.162 0.000 1.969 134 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 134 A C 1.977 179.587 177.584 0.045 0.000 1.169 134 A CA 1.080 53.040 52.037 -0.129 0.000 0.635 134 A CB -0.370 18.526 19.000 -0.172 0.000 0.810 134 A HN 0.264 nan 8.150 nan 0.000 0.445 135 L N -0.944 120.305 121.223 0.043 0.000 2.179 135 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 135 L C 2.446 179.403 176.870 0.145 0.000 1.096 135 L CA 0.947 55.860 54.840 0.122 0.000 0.779 135 L CB -0.492 41.623 42.059 0.094 0.000 0.922 135 L HN 0.423 nan 8.230 nan 0.000 0.443 136 E N 0.280 120.518 120.200 0.064 0.000 2.077 136 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 136 E C 2.102 178.721 176.600 0.032 0.000 0.989 136 E CA 1.128 57.547 56.400 0.030 0.000 0.800 136 E CB -0.156 29.544 29.700 0.000 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.891 122.152 121.223 0.063 0.000 1.989 137 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 137 L C 2.181 179.128 176.870 0.130 0.000 1.071 137 L CA 1.619 56.520 54.840 0.102 0.000 0.749 137 L CB -0.729 41.425 42.059 0.159 0.000 0.890 137 L HN 0.075 nan 8.230 nan 0.000 0.431 138 F N 0.751 120.703 119.950 0.004 0.000 2.063 138 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 138 F C 2.597 178.316 175.800 -0.135 0.000 1.109 138 F CA 2.237 60.167 58.000 -0.116 0.000 1.212 138 F CB -0.482 38.446 39.000 -0.121 0.000 0.973 138 F HN 0.067 nan 8.300 nan 0.000 0.480 139 R N 0.222 120.538 120.500 -0.306 0.000 2.081 139 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 139 R C 2.411 178.515 176.300 -0.326 0.000 1.131 139 R CA 1.765 57.619 56.100 -0.409 0.000 0.960 139 R CB -0.551 29.645 30.300 -0.173 0.000 0.856 139 R HN 0.352 nan 8.270 nan 0.000 0.436 140 K N 0.852 121.144 120.400 -0.180 0.000 2.063 140 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 140 K C 1.206 177.719 176.600 -0.145 0.000 1.048 140 K CA 2.084 58.292 56.287 -0.131 0.000 0.928 140 K CB 0.029 32.492 32.500 -0.060 0.000 0.713 140 K HN 0.016 nan 8.250 nan 0.000 0.442 141 D N 0.654 120.970 120.400 -0.140 0.000 2.149 141 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 141 D C 1.925 178.093 176.300 -0.219 0.000 0.972 141 D CA 0.679 54.615 54.000 -0.106 0.000 0.835 141 D CB -0.014 40.804 40.800 0.030 0.000 0.966 141 D HN 0.174 nan 8.370 nan 0.000 0.476 142 I N 1.300 121.611 120.570 -0.431 0.000 2.179 142 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 142 I C 2.392 178.184 176.117 -0.541 0.000 1.088 142 I CA 0.813 61.781 61.300 -0.554 0.000 1.357 142 I CB -1.189 36.279 38.000 -0.886 0.000 1.051 142 I HN -0.101 nan 8.210 nan 0.000 0.409 143 A N 0.734 123.274 122.820 -0.468 0.000 1.940 143 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 143 A C 2.541 180.056 177.584 -0.115 0.000 1.176 143 A CA 2.024 53.876 52.037 -0.308 0.000 0.631 143 A CB -0.703 18.171 19.000 -0.210 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.446 144 A N -0.646 122.112 122.820 -0.104 0.000 1.930 144 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 144 A C 2.013 179.602 177.584 0.008 0.000 1.175 144 A CA 1.945 53.962 52.037 -0.034 0.000 0.627 144 A CB -0.276 18.704 19.000 -0.033 0.000 0.815 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 K N -0.846 119.551 120.400 -0.004 0.000 2.103 145 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 145 K C 1.667 178.379 176.600 0.188 0.000 1.052 145 K CA 0.942 57.267 56.287 0.063 0.000 0.945 145 K CB -0.688 31.836 32.500 0.039 0.000 0.722 145 K HN 0.522 nan 8.250 nan 0.000 0.443 146 Y N 1.491 121.802 120.300 0.018 0.000 2.128 146 Y HA -0.207 4.341 4.550 -0.003 0.000 0.284 146 Y C 2.249 178.184 175.900 0.058 0.000 1.154 146 Y CA 1.098 59.248 58.100 0.084 0.000 1.149 146 Y CB -0.612 37.913 38.460 0.110 0.000 0.976 146 Y HN 0.101 nan 8.280 nan 0.000 0.505 147 K N 0.514 121.025 120.400 0.185 0.000 2.057 147 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 147 K C 1.824 178.463 176.600 0.065 0.000 1.049 147 K CA 1.850 58.188 56.287 0.085 0.000 0.931 147 K CB -0.113 32.412 32.500 0.042 0.000 0.714 147 K HN 0.364 nan 8.250 nan 0.000 0.440 148 E N 0.362 120.602 120.200 0.067 0.000 2.153 148 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 148 E C 1.820 178.451 176.600 0.051 0.000 0.988 148 E CA 0.983 57.412 56.400 0.049 0.000 0.811 148 E CB 0.022 29.749 29.700 0.045 0.000 0.746 148 E HN 0.326 nan 8.360 nan 0.000 0.466 149 L N -0.787 120.481 121.223 0.074 0.000 2.492 149 L HA 0.124 4.464 4.340 -0.001 0.000 0.223 149 L C 1.370 178.265 176.870 0.042 0.000 1.132 149 L CA 0.461 55.333 54.840 0.053 0.000 0.850 149 L CB 0.210 42.304 42.059 0.058 0.000 0.966 149 L HN 0.327 nan 8.230 nan 0.000 0.454 150 G N -1.150 107.685 108.800 0.058 0.000 2.148 150 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.203 150 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.203 150 G C 0.333 175.278 174.900 0.075 0.000 0.993 150 G CA 0.250 45.377 45.100 0.045 0.000 0.661 150 G HN 0.299 nan 8.290 nan 0.000 0.518 151 Y N 0.141 120.390 120.300 -0.084 0.000 2.506 151 Y HA 0.389 4.940 4.550 0.002 0.000 0.287 151 Y C 1.529 177.376 175.900 -0.088 0.000 1.147 151 Y CA 1.257 59.268 58.100 -0.148 0.000 1.241 151 Y CB 0.208 38.469 38.460 -0.332 0.000 1.279 151 Y HN 0.174 nan 8.280 nan 0.000 0.527 152 Q N 2.209 121.953 119.800 -0.094 0.000 2.368 152 Q HA -0.148 4.191 4.340 -0.001 0.000 0.352 152 Q C -0.129 175.613 176.000 -0.430 0.000 1.301 152 Q CA 0.838 56.574 55.803 -0.110 0.000 1.059 152 Q CB -1.475 27.226 28.738 -0.061 0.000 1.281 152 Q HN 0.683 nan 8.270 nan 0.000 0.406 153 G N 0.000 108.185 108.800 -1.025 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 44.425 45.100 -1.125 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925