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 1ch7_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKFKI 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 -0.003 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 2.042 121.949 119.914 -0.011 0.000 2.569 1 V HA 0.509 4.629 4.120 -0.001 0.000 0.301 1 V C -0.796 175.278 176.094 -0.033 0.000 1.044 1 V CA -0.603 61.701 62.300 0.007 0.000 0.874 1 V CB 1.921 33.754 31.823 0.016 0.000 1.002 1 V HN 0.705 nan 8.190 nan 0.000 0.424 2 L N 3.867 125.053 121.223 -0.062 0.000 2.395 2 L HA 0.489 4.829 4.340 -0.001 0.000 0.269 2 L C 1.003 177.814 176.870 -0.097 0.000 1.133 2 L CA 0.769 55.444 54.840 -0.276 0.000 0.812 2 L CB 1.615 43.099 42.059 -0.960 0.000 1.125 2 L HN 0.917 nan 8.230 nan 0.000 0.452 3 S N 0.733 116.368 115.700 -0.109 0.000 2.614 3 S HA 0.126 4.596 4.470 -0.001 0.000 0.265 3 S C 0.986 175.640 174.600 0.091 0.000 1.303 3 S CA -0.270 57.935 58.200 0.008 0.000 1.000 3 S CB 0.885 64.075 63.200 -0.016 0.000 0.935 3 S HN 0.642 nan 8.310 nan 0.000 0.551 4 E N 1.815 122.118 120.200 0.172 0.000 2.118 4 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 4 E C 2.022 178.717 176.600 0.159 0.000 0.992 4 E CA 1.875 58.414 56.400 0.232 0.000 0.804 4 E CB -1.154 28.635 29.700 0.148 0.000 0.741 4 E HN 0.862 nan 8.360 nan 0.000 0.458 5 G N 0.201 109.043 108.800 0.071 0.000 2.440 5 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 5 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 5 G C 1.431 176.337 174.900 0.010 0.000 1.154 5 G CA 0.970 46.090 45.100 0.034 0.000 0.767 5 G HN 0.383 nan 8.290 nan 0.000 0.552 6 E N -0.469 119.698 120.200 -0.056 0.000 2.072 6 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 6 E C 2.227 178.747 176.600 -0.133 0.000 0.982 6 E CA 0.626 56.933 56.400 -0.155 0.000 0.803 6 E CB -0.211 29.313 29.700 -0.293 0.000 0.755 6 E HN 0.706 nan 8.360 nan 0.000 0.453 7 W N 1.736 123.047 121.300 0.018 0.000 2.342 7 W HA -0.185 4.475 4.660 -0.000 0.000 0.297 7 W C 2.415 178.959 176.519 0.041 0.000 1.213 7 W CA 0.680 58.039 57.345 0.023 0.000 1.251 7 W CB -0.041 29.429 29.460 0.017 0.000 1.136 7 W HN 0.130 nan 8.180 nan 0.000 0.526 8 Q N 0.138 120.091 119.800 0.256 0.000 2.124 8 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 8 Q C 2.195 178.301 176.000 0.177 0.000 0.977 8 Q CA 1.425 57.338 55.803 0.183 0.000 0.850 8 Q CB -0.582 28.222 28.738 0.111 0.000 0.901 8 Q HN 0.417 nan 8.270 nan 0.000 0.429 9 L N -0.227 121.073 121.223 0.128 0.000 2.093 9 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 9 L C 2.329 179.321 176.870 0.204 0.000 1.085 9 L CA 0.675 55.594 54.840 0.132 0.000 0.755 9 L CB -0.386 41.703 42.059 0.049 0.000 0.904 9 L HN 0.100 nan 8.230 nan 0.000 0.435 10 V N 0.149 120.175 119.914 0.188 0.000 2.270 10 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 10 V C 2.292 178.549 176.094 0.273 0.000 1.043 10 V CA 1.664 64.100 62.300 0.226 0.000 1.014 10 V CB -0.320 31.625 31.823 0.203 0.000 0.645 10 V HN 0.347 nan 8.190 nan 0.000 0.447 11 L N -0.794 120.592 121.223 0.272 0.000 2.291 11 L HA -0.116 4.224 4.340 -0.001 0.000 0.214 11 L C 2.489 179.501 176.870 0.237 0.000 1.120 11 L CA 1.249 56.238 54.840 0.249 0.000 0.799 11 L CB -0.711 41.464 42.059 0.193 0.000 0.925 11 L HN 0.455 nan 8.230 nan 0.000 0.446 12 H N 0.081 119.235 119.070 0.140 0.000 2.321 12 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 12 H C 2.034 177.401 175.328 0.065 0.000 1.087 12 H CA 1.946 58.049 56.048 0.092 0.000 1.319 12 H CB 0.072 29.882 29.762 0.081 0.000 1.379 12 H HN 0.028 nan 8.280 nan 0.000 0.501 13 V N -0.114 119.855 119.914 0.091 0.000 2.427 13 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 13 V C 2.378 178.386 176.094 -0.144 0.000 1.051 13 V CA 1.606 63.877 62.300 -0.048 0.000 1.048 13 V CB -0.818 31.090 31.823 0.142 0.000 0.666 13 V HN 0.614 nan 8.190 nan 0.000 0.456 14 W N 1.107 122.321 121.300 -0.144 0.000 2.374 14 W HA -0.159 4.501 4.660 -0.000 0.000 0.288 14 W C 2.415 178.810 176.519 -0.208 0.000 1.218 14 W CA 1.598 58.840 57.345 -0.172 0.000 1.245 14 W CB -0.052 29.363 29.460 -0.075 0.000 1.126 14 W HN 0.331 nan 8.180 nan 0.000 0.545 15 A N 0.761 123.532 122.820 -0.082 0.000 2.019 15 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 15 A C 1.971 179.383 177.584 -0.287 0.000 1.164 15 A CA 1.502 53.446 52.037 -0.156 0.000 0.644 15 A CB -0.492 18.445 19.000 -0.105 0.000 0.805 15 A HN 0.079 nan 8.150 nan 0.000 0.449 16 K N -0.371 119.793 120.400 -0.395 0.000 2.076 16 K HA 0.021 4.341 4.320 -0.001 0.000 0.204 16 K C 1.964 178.276 176.600 -0.481 0.000 1.051 16 K CA 1.133 57.176 56.287 -0.405 0.000 0.949 16 K CB -1.061 31.111 32.500 -0.545 0.000 0.726 16 K HN 0.322 nan 8.250 nan 0.000 0.443 17 V N 2.184 121.617 119.914 -0.801 0.000 2.324 17 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 17 V C 2.026 177.586 176.094 -0.890 0.000 1.060 17 V CA 1.773 63.346 62.300 -1.212 0.000 1.042 17 V CB -0.463 30.443 31.823 -1.528 0.000 0.650 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N -0.204 119.582 120.200 -0.689 0.000 2.409 18 E HA -0.091 4.259 4.350 -0.001 0.000 0.198 18 E C 2.175 178.637 176.600 -0.230 0.000 1.024 18 E CA 0.790 56.942 56.400 -0.413 0.000 0.861 18 E CB -0.205 29.325 29.700 -0.284 0.000 0.788 18 E HN 0.635 nan 8.360 nan 0.000 0.521 19 A N 1.311 124.012 122.820 -0.198 0.000 2.067 19 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 19 A C 0.984 178.538 177.584 -0.050 0.000 1.158 19 A CA 1.186 53.167 52.037 -0.093 0.000 0.661 19 A CB 0.232 19.198 19.000 -0.056 0.000 0.801 19 A HN 0.128 nan 8.150 nan 0.000 0.452 20 D N -1.544 118.831 120.400 -0.042 0.000 2.823 20 D HA 0.281 4.921 4.640 -0.001 0.000 0.255 20 D C 0.603 176.938 176.300 0.058 0.000 1.257 20 D CA -0.229 53.792 54.000 0.035 0.000 0.803 20 D CB 0.185 41.038 40.800 0.089 0.000 1.384 20 D HN -0.124 nan 8.370 nan 0.000 0.541 21 V N 1.425 121.307 119.914 -0.054 0.000 2.343 21 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 21 V C 2.613 178.698 176.094 -0.015 0.000 1.051 21 V CA 2.139 64.388 62.300 -0.084 0.000 1.036 21 V CB -0.694 31.075 31.823 -0.090 0.000 0.654 21 V HN 0.551 nan 8.190 nan 0.000 0.451 22 A N 0.662 123.478 122.820 -0.007 0.000 1.902 22 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 22 A C 2.424 179.997 177.584 -0.017 0.000 1.181 22 A CA 1.988 54.019 52.037 -0.010 0.000 0.623 22 A CB -1.218 17.776 19.000 -0.010 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 G N -1.292 107.499 108.800 -0.015 0.000 2.418 23 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 23 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 23 G C 1.389 176.222 174.900 -0.112 0.000 1.158 23 G CA 1.283 46.340 45.100 -0.073 0.000 0.771 23 G HN 0.680 nan 8.290 nan 0.000 0.545 24 H N 0.204 119.209 119.070 -0.108 0.000 2.357 24 H HA 0.045 4.601 4.556 -0.001 0.000 0.301 24 H C 2.835 178.100 175.328 -0.106 0.000 1.082 24 H CA 1.311 57.289 56.048 -0.117 0.000 1.342 24 H CB -0.409 29.252 29.762 -0.169 0.000 1.389 24 H HN 0.347 nan 8.280 nan 0.000 0.511 25 G N 0.094 108.907 108.800 0.023 0.000 2.476 25 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.218 25 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.218 25 G C 1.611 176.466 174.900 -0.075 0.000 1.164 25 G CA 1.033 46.115 45.100 -0.029 0.000 0.768 25 G HN 0.419 nan 8.290 nan 0.000 0.560 26 Q N -0.078 119.674 119.800 -0.081 0.000 2.030 26 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 26 Q C 2.205 178.132 176.000 -0.122 0.000 0.986 26 Q CA 1.909 57.647 55.803 -0.108 0.000 0.843 26 Q CB -0.127 28.556 28.738 -0.091 0.000 0.904 26 Q HN 0.364 nan 8.270 nan 0.000 0.420 27 D N 0.075 120.409 120.400 -0.110 0.000 2.123 27 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 27 D C 1.836 178.079 176.300 -0.094 0.000 0.992 27 D CA 1.182 55.120 54.000 -0.103 0.000 0.833 27 D CB -0.176 40.550 40.800 -0.122 0.000 0.954 27 D HN 0.344 nan 8.370 nan 0.000 0.455 28 I N 0.236 120.758 120.570 -0.081 0.000 2.202 28 I HA -0.212 3.958 4.170 -0.001 0.000 0.242 28 I C 2.355 178.362 176.117 -0.184 0.000 1.091 28 I CA 0.682 61.937 61.300 -0.076 0.000 1.368 28 I CB -0.069 37.919 38.000 -0.021 0.000 1.058 28 I HN -0.023 nan 8.210 nan 0.000 0.410 29 L N 0.148 121.208 121.223 -0.272 0.000 2.141 29 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 29 L C 2.438 178.875 176.870 -0.721 0.000 1.094 29 L CA 1.217 55.705 54.840 -0.587 0.000 0.763 29 L CB -0.328 41.389 42.059 -0.570 0.000 0.908 29 L HN 0.242 nan 8.230 nan 0.000 0.437 30 I N -0.558 119.805 120.570 -0.345 0.000 2.315 30 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 30 I C 2.789 178.811 176.117 -0.159 0.000 1.117 30 I CA 0.646 61.837 61.300 -0.181 0.000 1.404 30 I CB -0.259 37.682 38.000 -0.099 0.000 1.071 30 I HN 0.247 nan 8.210 nan 0.000 0.419 31 R N 1.838 122.237 120.500 -0.167 0.000 2.073 31 R HA -0.195 4.145 4.340 -0.001 0.000 0.234 31 R C 2.144 178.355 176.300 -0.147 0.000 1.134 31 R CA 1.778 57.788 56.100 -0.150 0.000 0.952 31 R CB -1.259 28.968 30.300 -0.123 0.000 0.850 31 R HN 0.285 nan 8.270 nan 0.000 0.433 32 L N -0.002 121.111 121.223 -0.184 0.000 2.013 32 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 32 L C 1.985 178.848 176.870 -0.012 0.000 1.073 32 L CA 1.900 56.676 54.840 -0.106 0.000 0.753 32 L CB -0.711 41.222 42.059 -0.209 0.000 0.890 32 L HN 0.141 nan 8.230 nan 0.000 0.432 33 F N 0.042 119.965 119.950 -0.046 0.000 2.234 33 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 33 F C 2.414 178.160 175.800 -0.089 0.000 1.087 33 F CA 1.059 59.022 58.000 -0.062 0.000 1.340 33 F CB -0.967 37.974 39.000 -0.097 0.000 1.031 33 F HN 0.113 nan 8.300 nan 0.000 0.500 34 K N -0.424 120.012 120.400 0.060 0.000 2.062 34 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 34 K C 2.226 178.749 176.600 -0.128 0.000 1.051 34 K CA 1.370 57.635 56.287 -0.037 0.000 0.941 34 K CB -0.246 32.215 32.500 -0.066 0.000 0.719 34 K HN 0.042 nan 8.250 nan 0.000 0.440 35 S N -0.358 115.219 115.700 -0.204 0.000 2.414 35 S HA -0.012 4.458 4.470 -0.001 0.000 0.227 35 S C 0.298 174.466 174.600 -0.719 0.000 1.022 35 S CA 0.613 58.546 58.200 -0.446 0.000 0.958 35 S CB 0.063 62.978 63.200 -0.475 0.000 0.797 35 S HN 0.300 nan 8.310 nan 0.000 0.493 36 H N -0.313 118.633 119.070 -0.207 0.000 2.488 36 H HA 0.244 4.799 4.556 -0.001 0.000 0.237 36 H C -2.450 172.814 175.328 -0.105 0.000 1.395 36 H CA -1.524 54.351 56.048 -0.287 0.000 1.491 36 H CB 0.994 30.380 29.762 -0.627 0.000 1.567 36 H HN 0.134 nan 8.280 nan 0.000 0.508 37 P HA -0.193 nan 4.420 nan 0.000 0.221 37 P C 1.773 179.104 177.300 0.052 0.000 1.145 37 P CA 1.074 64.195 63.100 0.034 0.000 0.795 37 P CB 0.416 32.114 31.700 -0.003 0.000 0.775 38 E N -0.096 120.139 120.200 0.058 0.000 2.204 38 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 38 E C 1.397 178.044 176.600 0.078 0.000 0.990 38 E CA 1.989 58.445 56.400 0.093 0.000 0.821 38 E CB -1.635 28.158 29.700 0.156 0.000 0.750 38 E HN 0.315 nan 8.360 nan 0.000 0.477 39 T N -0.268 114.285 114.554 -0.002 0.000 2.915 39 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 39 T C 1.953 176.862 174.700 0.350 0.000 1.071 39 T CA 0.897 63.036 62.100 0.065 0.000 1.132 39 T CB -0.360 68.589 68.868 0.135 0.000 0.878 39 T HN 0.118 nan 8.240 nan 0.000 0.479 40 L N 1.456 122.786 121.223 0.178 0.000 2.191 40 L HA 0.029 4.368 4.340 -0.001 0.000 0.212 40 L C 2.243 179.176 176.870 0.105 0.000 1.103 40 L CA 1.669 56.439 54.840 -0.116 0.000 0.769 40 L CB -0.828 40.967 42.059 -0.439 0.000 0.908 40 L HN 0.098 nan 8.230 nan 0.000 0.438 41 E N -0.126 120.149 120.200 0.126 0.000 2.333 41 E HA -0.151 4.199 4.350 -0.001 0.000 0.198 41 E C 1.826 178.513 176.600 0.144 0.000 1.007 41 E CA 0.521 56.994 56.400 0.121 0.000 0.845 41 E CB -0.161 29.611 29.700 0.120 0.000 0.766 41 E HN 0.481 nan 8.360 nan 0.000 0.507 42 K N -0.148 120.368 120.400 0.194 0.000 2.418 42 K HA 0.035 4.355 4.320 -0.001 0.000 0.195 42 K C 0.063 176.574 176.600 -0.148 0.000 1.035 42 K CA 0.118 56.428 56.287 0.038 0.000 1.003 42 K CB 0.051 32.572 32.500 0.035 0.000 0.793 42 K HN 0.070 nan 8.250 nan 0.000 0.494 43 F N 1.656 121.608 119.950 0.004 0.000 2.293 43 F HA 0.158 4.684 4.527 -0.001 0.000 0.370 43 F C 1.051 176.769 175.800 -0.135 0.000 1.090 43 F CA -0.842 57.106 58.000 -0.087 0.000 1.133 43 F CB 0.977 39.986 39.000 0.014 0.000 1.360 43 F HN -0.161 nan 8.300 nan 0.000 0.489 44 D N 1.120 121.507 120.400 -0.022 0.000 2.190 44 D HA -0.187 4.452 4.640 -0.001 0.000 0.200 44 D C 2.293 178.541 176.300 -0.086 0.000 0.992 44 D CA 1.244 55.222 54.000 -0.036 0.000 0.854 44 D CB 0.009 40.778 40.800 -0.052 0.000 0.936 44 D HN 0.467 nan 8.370 nan 0.000 0.462 45 R N -0.935 119.413 120.500 -0.253 0.000 2.120 45 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 45 R C 1.052 177.095 176.300 -0.427 0.000 1.123 45 R CA 1.025 56.825 56.100 -0.500 0.000 0.975 45 R CB 0.033 29.739 30.300 -0.991 0.000 0.866 45 R HN 0.165 nan 8.270 nan 0.000 0.446 46 F N -1.208 118.804 119.950 0.102 0.000 2.767 46 F HA 0.283 4.809 4.527 -0.001 0.000 0.323 46 F C 1.486 177.187 175.800 -0.166 0.000 1.091 46 F CA -0.538 57.424 58.000 -0.063 0.000 1.192 46 F CB 0.063 38.897 39.000 -0.275 0.000 1.056 46 F HN -0.224 nan 8.300 nan 0.000 0.571 47 K N 0.705 121.167 120.400 0.103 0.000 2.293 47 K HA -0.225 4.095 4.320 -0.001 0.000 0.204 47 K C 2.088 178.703 176.600 0.025 0.000 1.045 47 K CA 1.780 58.089 56.287 0.037 0.000 0.933 47 K CB -0.234 32.306 32.500 0.068 0.000 0.736 47 K HN 0.476 nan 8.250 nan 0.000 0.463 48 H N -0.428 118.638 119.070 -0.008 0.000 2.512 48 H HA 0.043 4.598 4.556 -0.001 0.000 0.279 48 H C 0.461 175.783 175.328 -0.010 0.000 0.999 48 H CA -0.054 55.990 56.048 -0.006 0.000 1.283 48 H CB -0.575 29.188 29.762 0.003 0.000 1.421 48 H HN 0.029 nan 8.280 nan 0.000 0.554 49 L N 2.305 123.214 121.223 -0.522 0.000 2.534 49 L HA 0.018 4.358 4.340 -0.001 0.000 0.271 49 L C 1.200 177.961 176.870 -0.182 0.000 1.178 49 L CA 0.217 54.828 54.840 -0.381 0.000 0.907 49 L CB 0.740 42.569 42.059 -0.383 0.000 1.164 49 L HN 0.179 nan 8.230 nan 0.000 0.482 50 K N 1.073 121.408 120.400 -0.109 0.000 2.276 50 K HA 0.087 4.407 4.320 -0.001 0.000 0.198 50 K C 0.597 177.163 176.600 -0.056 0.000 1.052 50 K CA 0.588 56.837 56.287 -0.064 0.000 0.984 50 K CB 0.510 32.991 32.500 -0.031 0.000 0.836 50 K HN 0.796 nan 8.250 nan 0.000 0.490 51 T N -2.608 111.911 114.554 -0.058 0.000 2.896 51 T HA 0.197 4.546 4.350 -0.001 0.000 0.297 51 T C 0.728 175.401 174.700 -0.046 0.000 1.108 51 T CA -0.884 61.190 62.100 -0.044 0.000 1.004 51 T CB 2.435 71.284 68.868 -0.032 0.000 1.159 51 T HN 0.078 nan 8.240 nan 0.000 0.499 52 E N 0.805 120.983 120.200 -0.036 0.000 2.097 52 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 52 E C 2.224 178.801 176.600 -0.038 0.000 1.000 52 E CA 1.660 58.039 56.400 -0.035 0.000 0.804 52 E CB -0.555 29.125 29.700 -0.033 0.000 0.740 52 E HN 0.779 nan 8.360 nan 0.000 0.454 53 A N 0.912 123.712 122.820 -0.034 0.000 1.908 53 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 53 A C 1.952 179.516 177.584 -0.032 0.000 1.181 53 A CA 1.792 53.811 52.037 -0.031 0.000 0.627 53 A CB -0.513 18.472 19.000 -0.024 0.000 0.818 53 A HN 0.367 nan 8.150 nan 0.000 0.445 54 E N -0.791 119.386 120.200 -0.038 0.000 2.152 54 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 54 E C 2.081 178.646 176.600 -0.058 0.000 0.983 54 E CA 1.091 57.467 56.400 -0.041 0.000 0.818 54 E CB -0.244 29.425 29.700 -0.052 0.000 0.758 54 E HN 0.667 nan 8.360 nan 0.000 0.467 55 M N 0.622 120.179 119.600 -0.072 0.000 2.117 55 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 55 M C 2.154 178.410 176.300 -0.075 0.000 1.065 55 M CA 1.536 56.785 55.300 -0.085 0.000 1.114 55 M CB -0.186 32.382 32.600 -0.053 0.000 1.361 55 M HN -0.080 nan 8.290 nan 0.000 0.408 56 K N 0.228 120.594 120.400 -0.057 0.000 2.097 56 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 56 K C 1.865 178.440 176.600 -0.041 0.000 1.049 56 K CA 1.401 57.657 56.287 -0.053 0.000 0.933 56 K CB -0.167 32.306 32.500 -0.046 0.000 0.717 56 K HN 0.299 nan 8.250 nan 0.000 0.442 57 A N 0.507 123.309 122.820 -0.030 0.000 2.169 57 A HA 0.014 4.334 4.320 -0.001 0.000 0.212 57 A C 0.968 178.551 177.584 -0.002 0.000 1.153 57 A CA 0.163 52.191 52.037 -0.014 0.000 0.756 57 A CB 0.074 19.070 19.000 -0.006 0.000 0.813 57 A HN 0.143 nan 8.150 nan 0.000 0.471 58 S N 0.329 116.021 115.700 -0.013 0.000 2.455 58 S HA 0.179 4.648 4.470 -0.001 0.000 0.278 58 S C 0.897 175.505 174.600 0.014 0.000 1.216 58 S CA -0.468 57.739 58.200 0.012 0.000 1.055 58 S CB 0.309 63.499 63.200 -0.016 0.000 0.939 58 S HN 0.397 nan 8.310 nan 0.000 0.494 59 E N 3.794 124.022 120.200 0.047 0.000 2.152 59 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 59 E C 1.110 177.760 176.600 0.084 0.000 0.983 59 E CA 0.997 57.427 56.400 0.051 0.000 0.818 59 E CB -0.116 29.616 29.700 0.053 0.000 0.758 59 E HN 0.775 nan 8.360 nan 0.000 0.467 60 D N 0.069 120.555 120.400 0.143 0.000 2.144 60 D HA -0.122 4.518 4.640 -0.001 0.000 0.200 60 D C 1.863 178.317 176.300 0.257 0.000 0.978 60 D CA 0.369 54.515 54.000 0.244 0.000 0.833 60 D CB 0.065 41.081 40.800 0.359 0.000 0.961 60 D HN 0.019 nan 8.370 nan 0.000 0.470 61 L N 0.744 121.980 121.223 0.021 0.000 2.056 61 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 61 L C 1.965 178.766 176.870 -0.115 0.000 1.078 61 L CA 1.692 56.307 54.840 -0.375 0.000 0.749 61 L CB -0.344 41.365 42.059 -0.583 0.000 0.901 61 L HN -0.139 nan 8.230 nan 0.000 0.433 62 K N -0.655 119.719 120.400 -0.044 0.000 2.057 62 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 62 K C 2.119 178.737 176.600 0.031 0.000 1.050 62 K CA 1.365 57.640 56.287 -0.019 0.000 0.935 62 K CB -0.002 32.489 32.500 -0.014 0.000 0.715 62 K HN 0.257 nan 8.250 nan 0.000 0.439 63 K N -0.711 119.738 120.400 0.082 0.000 2.057 63 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 63 K C 2.189 178.883 176.600 0.157 0.000 1.049 63 K CA 1.713 58.068 56.287 0.113 0.000 0.931 63 K CB -0.290 32.293 32.500 0.137 0.000 0.714 63 K HN 0.286 nan 8.250 nan 0.000 0.440 64 H N 0.169 119.314 119.070 0.125 0.000 2.423 64 H HA -0.028 4.527 4.556 -0.001 0.000 0.297 64 H C 1.925 177.314 175.328 0.102 0.000 1.075 64 H CA 1.695 57.843 56.048 0.167 0.000 1.342 64 H CB -0.360 29.588 29.762 0.310 0.000 1.395 64 H HN 0.253 nan 8.280 nan 0.000 0.530 65 G N -0.322 108.459 108.800 -0.033 0.000 2.432 65 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 65 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 65 G C 1.786 176.646 174.900 -0.067 0.000 1.135 65 G CA 0.987 46.029 45.100 -0.097 0.000 0.767 65 G HN 0.378 nan 8.290 nan 0.000 0.550 66 V N 0.888 120.786 119.914 -0.026 0.000 2.343 66 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 66 V C 3.129 179.221 176.094 -0.002 0.000 1.051 66 V CA 2.303 64.600 62.300 -0.005 0.000 1.036 66 V CB -0.830 31.003 31.823 0.016 0.000 0.654 66 V HN 0.371 nan 8.190 nan 0.000 0.451 67 T N 0.037 114.580 114.554 -0.019 0.000 2.746 67 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 67 T C 1.952 176.632 174.700 -0.033 0.000 1.039 67 T CA 1.703 63.800 62.100 -0.005 0.000 1.142 67 T CB -0.209 68.677 68.868 0.031 0.000 0.866 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 V N 1.489 121.323 119.914 -0.134 0.000 2.295 68 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 68 V C 2.492 178.596 176.094 0.017 0.000 1.049 68 V CA 1.485 63.743 62.300 -0.071 0.000 1.024 68 V CB -0.621 31.138 31.823 -0.107 0.000 0.648 68 V HN 0.439 nan 8.190 nan 0.000 0.447 69 L N -0.460 120.791 121.223 0.046 0.000 2.156 69 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 69 L C 2.607 179.610 176.870 0.222 0.000 1.095 69 L CA 1.582 56.525 54.840 0.172 0.000 0.770 69 L CB -0.904 41.222 42.059 0.112 0.000 0.914 69 L HN 0.392 nan 8.230 nan 0.000 0.439 70 T N 0.178 114.803 114.554 0.118 0.000 2.708 70 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 70 T C 2.038 176.785 174.700 0.078 0.000 1.037 70 T CA 1.427 63.592 62.100 0.109 0.000 1.146 70 T CB -0.187 68.722 68.868 0.068 0.000 0.865 70 T HN 0.444 nan 8.240 nan 0.000 0.435 71 A N 1.146 123.996 122.820 0.049 0.000 1.902 71 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 71 A C 2.253 179.809 177.584 -0.047 0.000 1.181 71 A CA 1.332 53.381 52.037 0.020 0.000 0.623 71 A CB -0.811 18.212 19.000 0.038 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.048 121.219 121.223 -0.086 0.000 2.056 72 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 72 L C 2.413 179.058 176.870 -0.375 0.000 1.078 72 L CA 2.219 56.893 54.840 -0.276 0.000 0.749 72 L CB -1.061 40.831 42.059 -0.278 0.000 0.901 72 L HN 0.302 nan 8.230 nan 0.000 0.433 73 G N -1.034 107.651 108.800 -0.192 0.000 2.442 73 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 73 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 73 G C 1.587 176.377 174.900 -0.184 0.000 1.141 73 G CA 0.787 45.729 45.100 -0.263 0.000 0.763 73 G HN 0.621 nan 8.290 nan 0.000 0.554 74 A N 0.445 123.220 122.820 -0.076 0.000 1.969 74 A HA 0.122 4.442 4.320 -0.001 0.000 0.218 74 A C 2.372 179.907 177.584 -0.083 0.000 1.169 74 A CA 1.104 53.110 52.037 -0.053 0.000 0.635 74 A CB -0.264 18.731 19.000 -0.008 0.000 0.810 74 A HN 0.381 nan 8.150 nan 0.000 0.445 75 I N -0.369 120.132 120.570 -0.115 0.000 2.202 75 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 75 I C 2.299 178.353 176.117 -0.104 0.000 1.091 75 I CA 1.025 62.279 61.300 -0.077 0.000 1.368 75 I CB -0.269 37.657 38.000 -0.124 0.000 1.058 75 I HN 0.271 nan 8.210 nan 0.000 0.410 76 L N 0.340 121.418 121.223 -0.241 0.000 2.083 76 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 76 L C 2.304 179.022 176.870 -0.254 0.000 1.083 76 L CA 1.454 56.167 54.840 -0.211 0.000 0.752 76 L CB -0.561 41.242 42.059 -0.426 0.000 0.899 76 L HN 0.180 nan 8.230 nan 0.000 0.433 77 K N -0.343 119.920 120.400 -0.229 0.000 2.365 77 K HA -0.080 4.239 4.320 -0.001 0.000 0.199 77 K C 1.793 178.261 176.600 -0.221 0.000 1.045 77 K CA 0.464 56.637 56.287 -0.189 0.000 0.962 77 K CB 0.144 32.582 32.500 -0.103 0.000 0.759 77 K HN 0.078 nan 8.250 nan 0.000 0.469 78 K N 0.871 121.149 120.400 -0.204 0.000 2.432 78 K HA -0.013 4.306 4.320 -0.001 0.000 0.196 78 K C 0.045 176.441 176.600 -0.340 0.000 1.038 78 K CA 0.473 56.655 56.287 -0.175 0.000 0.986 78 K CB 0.063 32.538 32.500 -0.042 0.000 0.782 78 K HN 0.071 nan 8.250 nan 0.000 0.485 79 K N -0.210 119.735 120.400 -0.758 0.000 3.148 79 K HA -0.253 4.067 4.320 -0.001 0.000 0.267 79 K C 0.655 176.722 176.600 -0.890 0.000 0.996 79 K CA 0.275 55.567 56.287 -1.658 0.000 0.737 79 K CB -1.803 29.875 32.500 -1.370 0.000 1.308 79 K HN 0.512 nan 8.250 nan 0.000 0.470 80 G N -0.541 107.983 108.800 -0.461 0.000 2.254 80 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.225 80 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.225 80 G C -0.091 174.358 174.900 -0.751 0.000 1.003 80 G CA 0.258 45.114 45.100 -0.406 0.000 0.622 80 G HN 0.555 nan 8.290 nan 0.000 0.507 81 H N 1.319 120.171 119.070 -0.364 0.000 2.640 81 H HA 0.446 5.003 4.556 0.000 0.000 0.220 81 H C 1.357 176.604 175.328 -0.137 0.000 1.852 81 H CA 0.469 56.374 56.048 -0.238 0.000 1.275 81 H CB -0.489 29.177 29.762 -0.161 0.000 1.675 81 H HN 0.778 nan 8.280 nan 0.000 0.523 82 H N -0.429 118.661 119.070 0.034 0.000 2.674 82 H HA 0.083 4.639 4.556 -0.001 0.000 0.274 82 H C 0.777 176.128 175.328 0.039 0.000 1.121 82 H CA -0.162 55.905 56.048 0.032 0.000 1.132 82 H CB 0.641 30.424 29.762 0.035 0.000 1.606 82 H HN 0.441 nan 8.280 nan 0.000 0.558 83 E N 1.943 122.277 120.200 0.223 0.000 2.070 83 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 83 E C 2.071 178.740 176.600 0.114 0.000 1.004 83 E CA 1.379 57.879 56.400 0.166 0.000 0.805 83 E CB -0.434 29.323 29.700 0.094 0.000 0.744 83 E HN 0.510 nan 8.360 nan 0.000 0.451 84 A N 1.566 124.442 122.820 0.093 0.000 1.902 84 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 84 A C 2.054 179.680 177.584 0.070 0.000 1.181 84 A CA 1.746 53.824 52.037 0.068 0.000 0.623 84 A CB -0.450 18.582 19.000 0.053 0.000 0.818 84 A HN 0.191 nan 8.150 nan 0.000 0.443 85 E N -0.581 119.669 120.200 0.082 0.000 2.153 85 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 85 E C 1.694 178.334 176.600 0.066 0.000 0.988 85 E CA 0.723 57.166 56.400 0.071 0.000 0.811 85 E CB -0.245 29.498 29.700 0.071 0.000 0.746 85 E HN 0.445 nan 8.360 nan 0.000 0.466 86 L N 0.460 121.722 121.223 0.064 0.000 2.313 86 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 86 L C 1.600 178.494 176.870 0.040 0.000 1.119 86 L CA 1.402 56.259 54.840 0.027 0.000 0.809 86 L CB -0.071 41.975 42.059 -0.021 0.000 0.933 86 L HN -0.038 nan 8.230 nan 0.000 0.449 87 K N -0.088 120.345 120.400 0.055 0.000 2.002 87 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 87 K C -0.554 176.085 176.600 0.065 0.000 1.048 87 K CA 1.681 58.002 56.287 0.056 0.000 0.930 87 K CB -1.163 31.367 32.500 0.051 0.000 0.714 87 K HN 0.311 nan 8.250 nan 0.000 0.438 88 P HA -0.141 nan 4.420 nan 0.000 0.222 88 P C 1.388 178.759 177.300 0.119 0.000 1.153 88 P CA 0.978 64.126 63.100 0.080 0.000 0.798 88 P CB 0.104 31.850 31.700 0.077 0.000 0.796 89 L N -0.241 121.054 121.223 0.119 0.000 2.056 89 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 89 L C 2.371 179.354 176.870 0.188 0.000 1.078 89 L CA 1.918 56.844 54.840 0.143 0.000 0.749 89 L CB -0.989 41.107 42.059 0.061 0.000 0.901 89 L HN -0.046 nan 8.230 nan 0.000 0.433 90 A N -0.659 122.246 122.820 0.142 0.000 1.902 90 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 90 A C 2.187 179.906 177.584 0.225 0.000 1.181 90 A CA 1.928 54.108 52.037 0.239 0.000 0.623 90 A CB -0.593 18.506 19.000 0.165 0.000 0.818 90 A HN 0.611 nan 8.150 nan 0.000 0.443 91 Q N 0.172 120.044 119.800 0.120 0.000 2.046 91 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 91 Q C 2.310 178.282 176.000 -0.048 0.000 0.975 91 Q CA 2.239 58.056 55.803 0.024 0.000 0.836 91 Q CB -0.194 28.548 28.738 0.007 0.000 0.896 91 Q HN 0.786 nan 8.270 nan 0.000 0.428 92 S N -0.896 114.815 115.700 0.018 0.000 2.383 92 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 92 S C 1.490 175.931 174.600 -0.266 0.000 1.026 92 S CA 1.279 59.371 58.200 -0.179 0.000 0.981 92 S CB -0.493 62.714 63.200 0.011 0.000 0.818 92 S HN 0.514 nan 8.310 nan 0.000 0.472 93 H N 1.343 120.436 119.070 0.038 0.000 2.502 93 H HA 0.462 5.017 4.556 -0.001 0.000 0.283 93 H C 2.299 177.514 175.328 -0.187 0.000 1.015 93 H CA 0.929 57.074 56.048 0.162 0.000 1.298 93 H CB -0.301 29.669 29.762 0.347 0.000 1.411 93 H HN 0.590 nan 8.280 nan 0.000 0.556 94 A N -0.550 122.079 122.820 -0.318 0.000 1.887 94 A HA -0.045 4.275 4.320 -0.001 0.000 0.212 94 A C 2.151 179.253 177.584 -0.803 0.000 1.198 94 A CA 1.610 53.084 52.037 -0.938 0.000 0.628 94 A CB -0.326 18.226 19.000 -0.747 0.000 0.847 94 A HN 0.371 nan 8.150 nan 0.000 0.449 95 T N -1.151 113.111 114.554 -0.485 0.000 3.033 95 T HA 0.074 4.424 4.350 -0.001 0.000 0.248 95 T C 1.933 176.390 174.700 -0.405 0.000 1.040 95 T CA 1.162 63.025 62.100 -0.394 0.000 1.133 95 T CB 0.115 68.824 68.868 -0.266 0.000 0.895 95 T HN 0.442 nan 8.240 nan 0.000 0.465 96 K N 0.075 120.147 120.400 -0.547 0.000 2.078 96 K HA 0.092 4.412 4.320 -0.001 0.000 0.203 96 K C 1.227 177.466 176.600 -0.602 0.000 1.043 96 K CA 0.879 56.759 56.287 -0.678 0.000 0.960 96 K CB 0.033 31.932 32.500 -1.002 0.000 0.761 96 K HN 0.227 nan 8.250 nan 0.000 0.448 97 F N 0.931 120.714 119.950 -0.278 0.000 2.714 97 F HA 0.287 4.813 4.527 -0.001 0.000 0.294 97 F C -0.143 175.499 175.800 -0.263 0.000 1.120 97 F CA -0.259 57.571 58.000 -0.283 0.000 1.398 97 F CB -0.008 38.761 39.000 -0.385 0.000 1.120 97 F HN -0.129 nan 8.300 nan 0.000 0.589 98 K N 1.335 121.587 120.400 -0.246 0.000 3.974 98 K HA -0.157 4.163 4.320 -0.001 0.000 0.280 98 K C -1.182 175.353 176.600 -0.108 0.000 0.949 98 K CA 0.256 56.323 56.287 -0.367 0.000 0.817 98 K CB -1.544 30.822 32.500 -0.223 0.000 1.535 98 K HN 0.066 nan 8.250 nan 0.000 0.444 99 I N 2.316 122.879 120.570 -0.012 0.000 2.306 99 I HA 0.221 4.391 4.170 -0.001 0.000 0.288 99 I C -1.744 174.550 176.117 0.294 0.000 1.036 99 I CA -2.770 58.636 61.300 0.177 0.000 1.221 99 I CB 0.359 38.573 38.000 0.356 0.000 1.385 99 I HN 0.083 nan 8.210 nan 0.000 0.472 100 P HA 0.182 nan 4.420 nan 0.000 0.272 100 P C 1.250 178.591 177.300 0.068 0.000 1.230 100 P CA -0.372 62.754 63.100 0.044 0.000 0.788 100 P CB 1.492 33.022 31.700 -0.283 0.000 0.949 101 I N 0.702 121.310 120.570 0.063 0.000 2.335 101 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 101 I C 2.137 178.195 176.117 -0.098 0.000 1.129 101 I CA 1.729 63.008 61.300 -0.033 0.000 1.402 101 I CB -1.165 36.782 38.000 -0.088 0.000 1.069 101 I HN 0.457 nan 8.210 nan 0.000 0.424 102 K N 0.845 121.144 120.400 -0.167 0.000 2.103 102 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 102 K C 2.040 178.337 176.600 -0.505 0.000 1.048 102 K CA 1.550 57.636 56.287 -0.336 0.000 0.930 102 K CB -0.287 32.028 32.500 -0.308 0.000 0.716 102 K HN 0.153 nan 8.250 nan 0.000 0.444 103 Y N 0.339 120.396 120.300 -0.404 0.000 2.373 103 Y HA 0.001 4.551 4.550 -0.001 0.000 0.293 103 Y C 1.761 177.645 175.900 -0.027 0.000 1.129 103 Y CA 0.519 58.493 58.100 -0.211 0.000 1.226 103 Y CB -0.389 38.128 38.460 0.095 0.000 1.000 103 Y HN -0.001 nan 8.280 nan 0.000 0.549 104 L N -0.540 120.768 121.223 0.142 0.000 2.217 104 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 104 L C 2.100 179.031 176.870 0.101 0.000 1.107 104 L CA 1.038 55.967 54.840 0.147 0.000 0.783 104 L CB -0.370 41.740 42.059 0.085 0.000 0.919 104 L HN 0.161 nan 8.230 nan 0.000 0.442 105 E N -0.179 120.012 120.200 -0.015 0.000 2.072 105 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 105 E C 2.143 178.813 176.600 0.117 0.000 0.985 105 E CA 1.120 57.523 56.400 0.005 0.000 0.801 105 E CB -0.070 29.577 29.700 -0.089 0.000 0.750 105 E HN 0.296 nan 8.360 nan 0.000 0.452 106 F N 0.776 120.719 119.950 -0.010 0.000 2.126 106 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 106 F C 2.301 178.112 175.800 0.019 0.000 1.096 106 F CA 0.643 58.566 58.000 -0.127 0.000 1.255 106 F CB -0.759 38.006 39.000 -0.392 0.000 0.997 106 F HN 0.035 nan 8.300 nan 0.000 0.479 107 I N -0.913 119.809 120.570 0.252 0.000 2.546 107 I HA -0.244 3.925 4.170 -0.001 0.000 0.255 107 I C 2.192 178.407 176.117 0.164 0.000 1.163 107 I CA 0.840 62.253 61.300 0.187 0.000 1.457 107 I CB -0.198 37.916 38.000 0.189 0.000 1.092 107 I HN -0.009 nan 8.210 nan 0.000 0.434 108 S N 0.363 116.166 115.700 0.172 0.000 2.368 108 S HA -0.250 4.220 4.470 -0.001 0.000 0.225 108 S C 1.854 176.553 174.600 0.165 0.000 1.030 108 S CA 1.601 59.895 58.200 0.156 0.000 0.999 108 S CB -0.292 62.998 63.200 0.152 0.000 0.844 108 S HN 0.564 nan 8.310 nan 0.000 0.459 109 E N 1.386 121.697 120.200 0.184 0.000 2.077 109 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 109 E C 2.105 178.816 176.600 0.186 0.000 0.989 109 E CA 1.028 57.543 56.400 0.191 0.000 0.800 109 E CB -0.238 29.594 29.700 0.220 0.000 0.746 109 E HN 0.473 nan 8.360 nan 0.000 0.452 110 A N 1.057 123.972 122.820 0.159 0.000 1.933 110 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 110 A C 2.148 179.815 177.584 0.139 0.000 1.175 110 A CA 1.114 53.221 52.037 0.117 0.000 0.628 110 A CB -0.501 18.533 19.000 0.057 0.000 0.814 110 A HN 0.325 nan 8.150 nan 0.000 0.444 111 I N -0.477 120.173 120.570 0.134 0.000 2.202 111 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 111 I C 2.268 178.456 176.117 0.119 0.000 1.091 111 I CA 1.290 62.666 61.300 0.127 0.000 1.368 111 I CB -0.277 37.806 38.000 0.138 0.000 1.058 111 I HN 0.282 nan 8.210 nan 0.000 0.410 112 I N 0.006 120.681 120.570 0.175 0.000 2.286 112 I HA -0.345 3.825 4.170 -0.001 0.000 0.248 112 I C 2.630 178.877 176.117 0.218 0.000 1.115 112 I CA 1.534 62.975 61.300 0.235 0.000 1.392 112 I CB -0.532 37.652 38.000 0.306 0.000 1.065 112 I HN 0.303 nan 8.210 nan 0.000 0.418 113 H N 0.514 119.655 119.070 0.120 0.000 2.319 113 H HA -0.156 4.400 4.556 -0.001 0.000 0.299 113 H C 2.155 177.535 175.328 0.087 0.000 1.092 113 H CA 2.163 58.277 56.048 0.111 0.000 1.302 113 H CB -0.030 29.772 29.762 0.068 0.000 1.373 113 H HN 0.044 nan 8.280 nan 0.000 0.497 114 V N 0.659 120.648 119.914 0.126 0.000 2.358 114 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 114 V C 2.638 178.688 176.094 -0.075 0.000 1.047 114 V CA 1.649 63.959 62.300 0.018 0.000 1.035 114 V CB -0.525 31.328 31.823 0.050 0.000 0.658 114 V HN 0.429 nan 8.190 nan 0.000 0.452 115 L N -0.409 120.735 121.223 -0.132 0.000 2.046 115 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 115 L C 2.604 179.283 176.870 -0.318 0.000 1.077 115 L CA 2.193 56.843 54.840 -0.316 0.000 0.747 115 L CB -0.909 40.591 42.059 -0.931 0.000 0.896 115 L HN 0.463 nan 8.230 nan 0.000 0.432 116 H N 0.116 119.034 119.070 -0.253 0.000 2.352 116 H HA -0.142 4.414 4.556 0.000 0.000 0.299 116 H C 2.365 177.662 175.328 -0.051 0.000 1.097 116 H CA 1.961 58.068 56.048 0.098 0.000 1.311 116 H CB 0.120 29.987 29.762 0.175 0.000 1.377 116 H HN 0.168 nan 8.280 nan 0.000 0.504 117 S N 0.018 115.592 115.700 -0.209 0.000 2.368 117 S HA -0.068 4.402 4.470 -0.001 0.000 0.224 117 S C 2.033 176.465 174.600 -0.280 0.000 1.029 117 S CA 1.337 59.374 58.200 -0.271 0.000 0.988 117 S CB -0.041 63.013 63.200 -0.243 0.000 0.838 117 S HN 0.472 nan 8.310 nan 0.000 0.462 118 R N 0.051 120.355 120.500 -0.326 0.000 2.210 118 R HA 0.138 4.478 4.340 -0.001 0.000 0.203 118 R C 0.202 176.065 176.300 -0.727 0.000 1.010 118 R CA 0.665 56.444 56.100 -0.535 0.000 1.008 118 R CB 0.127 30.031 30.300 -0.661 0.000 0.923 118 R HN 0.445 nan 8.270 nan 0.000 0.469 119 H N -0.189 118.826 119.070 -0.091 0.000 2.624 119 H HA 0.185 4.740 4.556 -0.001 0.000 0.233 119 H C -1.953 173.392 175.328 0.027 0.000 1.376 119 H CA -1.683 54.347 56.048 -0.030 0.000 1.137 119 H CB 0.964 30.712 29.762 -0.023 0.000 1.867 119 H HN 0.062 nan 8.280 nan 0.000 0.547 120 P HA -0.122 nan 4.420 nan 0.000 0.218 120 P C 1.774 179.129 177.300 0.091 0.000 1.148 120 P CA 1.257 64.358 63.100 0.001 0.000 0.822 120 P CB -0.010 31.625 31.700 -0.108 0.000 0.784 121 G N -0.772 108.084 108.800 0.094 0.000 2.534 121 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 121 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 121 G C 1.343 176.331 174.900 0.148 0.000 1.128 121 G CA 0.280 45.440 45.100 0.100 0.000 0.784 121 G HN 0.252 nan 8.290 nan 0.000 0.542 122 N N -0.833 117.995 118.700 0.215 0.000 2.197 122 N HA 0.167 4.907 4.740 -0.001 0.000 0.228 122 N C -0.892 174.833 175.510 0.358 0.000 1.212 122 N CA -0.312 52.899 53.050 0.268 0.000 0.883 122 N CB 0.820 39.456 38.487 0.248 0.000 1.107 122 N HN 0.191 nan 8.380 nan 0.000 0.519 123 F N 0.991 121.013 119.950 0.120 0.000 2.576 123 F HA 0.459 4.986 4.527 -0.001 0.000 0.365 123 F C 0.882 176.756 175.800 0.124 0.000 1.506 123 F CA -0.925 57.151 58.000 0.128 0.000 1.113 123 F CB 0.132 39.227 39.000 0.157 0.000 1.293 123 F HN -0.172 nan 8.300 nan 0.000 0.540 124 G N 0.420 109.235 108.800 0.025 0.000 2.553 124 G HA2 0.366 4.325 3.960 -0.001 0.000 0.278 124 G HA3 0.366 4.325 3.960 -0.001 0.000 0.278 124 G C 1.095 175.911 174.900 -0.141 0.000 1.349 124 G CA 0.016 45.105 45.100 -0.018 0.000 1.037 124 G HN 0.488 nan 8.290 nan 0.000 0.508 125 A N -0.602 122.165 122.820 -0.090 0.000 1.883 125 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 125 A C 2.001 179.498 177.584 -0.145 0.000 1.186 125 A CA 2.293 54.262 52.037 -0.114 0.000 0.624 125 A CB -0.507 18.456 19.000 -0.062 0.000 0.822 125 A HN 0.525 nan 8.150 nan 0.000 0.444 126 D N -0.054 120.279 120.400 -0.112 0.000 2.144 126 D HA -0.007 4.633 4.640 -0.001 0.000 0.200 126 D C 2.167 178.383 176.300 -0.141 0.000 0.978 126 D CA 1.433 55.369 54.000 -0.106 0.000 0.833 126 D CB -0.403 40.356 40.800 -0.069 0.000 0.961 126 D HN 0.445 nan 8.370 nan 0.000 0.470 127 A N 0.666 123.383 122.820 -0.173 0.000 1.929 127 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 127 A C 2.126 179.472 177.584 -0.396 0.000 1.176 127 A CA 1.335 53.264 52.037 -0.180 0.000 0.628 127 A CB -0.549 18.409 19.000 -0.070 0.000 0.816 127 A HN 0.199 nan 8.150 nan 0.000 0.444 128 Q N -0.518 118.854 119.800 -0.713 0.000 2.119 128 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 128 Q C 2.010 177.847 176.000 -0.272 0.000 0.972 128 Q CA 1.433 56.762 55.803 -0.791 0.000 0.847 128 Q CB -0.451 27.853 28.738 -0.723 0.000 0.903 128 Q HN 0.580 nan 8.270 nan 0.000 0.433 129 G N 0.208 108.886 108.800 -0.202 0.000 2.422 129 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 129 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 129 G C 1.418 176.252 174.900 -0.110 0.000 1.146 129 G CA 0.795 45.823 45.100 -0.120 0.000 0.769 129 G HN 0.477 nan 8.290 nan 0.000 0.547 130 A N 0.338 123.083 122.820 -0.125 0.000 1.898 130 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 130 A C 2.303 179.821 177.584 -0.110 0.000 1.181 130 A CA 2.145 54.099 52.037 -0.139 0.000 0.620 130 A CB -0.346 18.581 19.000 -0.121 0.000 0.819 130 A HN 0.393 nan 8.150 nan 0.000 0.442 131 M N 0.546 120.140 119.600 -0.011 0.000 2.175 131 M HA -0.114 4.366 4.480 -0.001 0.000 0.264 131 M C 1.668 178.003 176.300 0.058 0.000 1.063 131 M CA 2.199 57.552 55.300 0.088 0.000 1.119 131 M CB -0.739 32.059 32.600 0.331 0.000 1.377 131 M HN 0.502 nan 8.290 nan 0.000 0.415 132 N N 0.057 118.781 118.700 0.041 0.000 2.120 132 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 132 N C 1.725 177.235 175.510 -0.001 0.000 1.024 132 N CA 1.716 54.788 53.050 0.038 0.000 0.852 132 N CB -0.210 38.291 38.487 0.022 0.000 1.003 132 N HN 0.482 nan 8.380 nan 0.000 0.424 133 K N -0.407 119.960 120.400 -0.056 0.000 2.057 133 K HA -0.033 4.286 4.320 -0.001 0.000 0.207 133 K C 1.844 178.386 176.600 -0.097 0.000 1.049 133 K CA 1.167 57.401 56.287 -0.089 0.000 0.931 133 K CB -0.253 32.157 32.500 -0.151 0.000 0.714 133 K HN 0.273 nan 8.250 nan 0.000 0.440 134 A N 0.998 123.732 122.820 -0.144 0.000 1.933 134 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 134 A C 2.026 179.645 177.584 0.059 0.000 1.175 134 A CA 1.184 53.158 52.037 -0.103 0.000 0.628 134 A CB -0.435 18.476 19.000 -0.148 0.000 0.814 134 A HN 0.294 nan 8.150 nan 0.000 0.444 135 L N -1.041 120.216 121.223 0.056 0.000 2.179 135 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 135 L C 2.489 179.462 176.870 0.172 0.000 1.096 135 L CA 0.978 55.894 54.840 0.128 0.000 0.779 135 L CB -0.470 41.650 42.059 0.102 0.000 0.922 135 L HN 0.446 nan 8.230 nan 0.000 0.443 136 E N 0.165 120.418 120.200 0.088 0.000 2.110 136 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 136 E C 2.088 178.722 176.600 0.057 0.000 0.988 136 E CA 1.101 57.534 56.400 0.056 0.000 0.804 136 E CB -0.100 29.611 29.700 0.020 0.000 0.745 136 E HN 0.260 nan 8.360 nan 0.000 0.458 137 L N 0.683 121.958 121.223 0.086 0.000 1.994 137 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 137 L C 2.165 179.132 176.870 0.161 0.000 1.071 137 L CA 1.568 56.482 54.840 0.122 0.000 0.745 137 L CB -0.654 41.506 42.059 0.168 0.000 0.892 137 L HN 0.064 nan 8.230 nan 0.000 0.431 138 F N 0.780 120.744 119.950 0.024 0.000 2.063 138 F HA -0.287 4.241 4.527 0.000 0.000 0.298 138 F C 2.574 178.306 175.800 -0.114 0.000 1.109 138 F CA 2.127 60.072 58.000 -0.092 0.000 1.212 138 F CB -0.424 38.518 39.000 -0.097 0.000 0.973 138 F HN 0.058 nan 8.300 nan 0.000 0.480 139 R N 0.224 120.611 120.500 -0.189 0.000 2.096 139 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 139 R C 2.392 178.525 176.300 -0.278 0.000 1.127 139 R CA 1.590 57.493 56.100 -0.328 0.000 0.968 139 R CB -0.547 29.683 30.300 -0.117 0.000 0.861 139 R HN 0.352 nan 8.270 nan 0.000 0.440 140 K N 0.925 121.238 120.400 -0.146 0.000 2.057 140 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 140 K C 1.202 177.726 176.600 -0.128 0.000 1.049 140 K CA 1.884 58.105 56.287 -0.110 0.000 0.931 140 K CB 0.057 32.531 32.500 -0.043 0.000 0.714 140 K HN -0.010 nan 8.250 nan 0.000 0.440 141 D N 0.698 121.026 120.400 -0.120 0.000 2.149 141 D HA -0.083 4.557 4.640 -0.001 0.000 0.201 141 D C 1.879 178.058 176.300 -0.202 0.000 0.972 141 D CA 0.688 54.637 54.000 -0.084 0.000 0.835 141 D CB 0.060 40.897 40.800 0.062 0.000 0.966 141 D HN 0.227 nan 8.370 nan 0.000 0.476 142 I N 0.776 121.104 120.570 -0.403 0.000 2.353 142 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 142 I C 2.217 178.022 176.117 -0.520 0.000 1.119 142 I CA 0.566 61.553 61.300 -0.520 0.000 1.417 142 I CB -0.269 37.231 38.000 -0.833 0.000 1.078 142 I HN -0.093 nan 8.210 nan 0.000 0.421 143 A N 0.874 123.434 122.820 -0.434 0.000 1.908 143 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 143 A C 2.524 180.050 177.584 -0.096 0.000 1.181 143 A CA 1.940 53.810 52.037 -0.278 0.000 0.627 143 A CB -0.697 18.188 19.000 -0.191 0.000 0.818 143 A HN 0.448 nan 8.150 nan 0.000 0.445 144 A N -0.361 122.409 122.820 -0.084 0.000 1.930 144 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 144 A C 2.049 179.644 177.584 0.018 0.000 1.175 144 A CA 1.736 53.759 52.037 -0.023 0.000 0.627 144 A CB -0.285 18.701 19.000 -0.023 0.000 0.815 144 A HN 0.379 nan 8.150 nan 0.000 0.443 145 K N -0.890 119.516 120.400 0.009 0.000 2.097 145 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 145 K C 1.756 178.466 176.600 0.183 0.000 1.050 145 K CA 1.037 57.365 56.287 0.069 0.000 0.938 145 K CB -0.789 31.740 32.500 0.047 0.000 0.718 145 K HN 0.538 nan 8.250 nan 0.000 0.442 146 Y N 2.229 122.538 120.300 0.016 0.000 2.151 146 Y HA -0.181 4.368 4.550 -0.002 0.000 0.284 146 Y C 2.159 178.093 175.900 0.056 0.000 1.166 146 Y CA 0.929 59.076 58.100 0.078 0.000 1.163 146 Y CB -0.334 38.187 38.460 0.101 0.000 0.974 146 Y HN 0.072 nan 8.280 nan 0.000 0.511 147 K N -0.001 120.503 120.400 0.175 0.000 2.057 147 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 147 K C 1.868 178.504 176.600 0.060 0.000 1.050 147 K CA 1.555 57.889 56.287 0.078 0.000 0.935 147 K CB -0.243 32.279 32.500 0.036 0.000 0.715 147 K HN 0.458 nan 8.250 nan 0.000 0.439 148 E N 0.864 121.103 120.200 0.064 0.000 2.150 148 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 148 E C 1.845 178.471 176.600 0.043 0.000 0.985 148 E CA 0.703 57.129 56.400 0.044 0.000 0.814 148 E CB -0.024 29.700 29.700 0.041 0.000 0.752 148 E HN 0.243 nan 8.360 nan 0.000 0.466 149 L N -0.591 120.670 121.223 0.063 0.000 2.554 149 L HA 0.116 4.456 4.340 -0.001 0.000 0.226 149 L C 1.396 178.284 176.870 0.031 0.000 1.137 149 L CA 0.502 55.368 54.840 0.042 0.000 0.863 149 L CB 0.067 42.154 42.059 0.046 0.000 0.985 149 L HN 0.328 nan 8.230 nan 0.000 0.451 150 G N -1.153 107.674 108.800 0.047 0.000 2.163 150 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.213 150 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.213 150 G C 0.299 175.242 174.900 0.071 0.000 0.991 150 G CA 0.260 45.382 45.100 0.037 0.000 0.653 150 G HN 0.285 nan 8.290 nan 0.000 0.518 151 Y N 0.141 120.387 120.300 -0.091 0.000 2.439 151 Y HA 0.406 4.957 4.550 0.003 0.000 0.281 151 Y C 1.480 177.332 175.900 -0.079 0.000 1.145 151 Y CA 1.501 59.513 58.100 -0.147 0.000 1.252 151 Y CB 0.057 38.317 38.460 -0.333 0.000 1.271 151 Y HN 0.323 nan 8.280 nan 0.000 0.516 152 Q N 1.738 121.449 119.800 -0.149 0.000 2.423 152 Q HA -0.121 4.218 4.340 -0.001 0.000 0.332 152 Q C -0.468 175.247 176.000 -0.476 0.000 1.355 152 Q CA 0.790 56.502 55.803 -0.152 0.000 0.947 152 Q CB -1.448 27.237 28.738 -0.088 0.000 1.189 152 Q HN 0.709 nan 8.270 nan 0.000 0.418 153 G N 0.000 108.174 108.800 -1.044 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.577 45.100 -0.872 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925