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 2b99_1_D DATA FIRST_RESID 3 DATA SEQUENCE KKVGIVDTTF ARVDMASIAI KKLKELSPNI KIIRKTVPGI KDLPVACKKL DATA SEQUENCE LEEEGCDIVM ALGMPGKAEK DKVCAHEASL GLMLAQLMTN KHIIEVFVHE DATA SEQUENCE DEAKDDKELD WLAKRRAEEH AENVYYLLFK PEYLTRMAGK G 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.635 176.600 0.058 0.000 0.988 3 K CA 0.000 56.315 56.287 0.046 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 K N 2.141 122.555 120.400 0.024 0.000 2.397 4 K HA 0.567 4.875 4.320 -0.019 0.000 0.253 4 K C -1.430 175.183 176.600 0.023 0.000 0.932 4 K CA -0.709 55.596 56.287 0.030 0.000 0.795 4 K CB 1.900 34.411 32.500 0.019 0.000 1.159 4 K HN 0.326 nan 8.250 nan 0.000 0.424 5 V N 2.313 122.248 119.914 0.035 0.000 2.513 5 V HA 0.540 4.649 4.120 -0.019 0.000 0.299 5 V C 0.282 176.391 176.094 0.024 0.000 1.035 5 V CA -0.733 61.585 62.300 0.030 0.000 0.889 5 V CB 1.745 33.595 31.823 0.046 0.000 0.988 5 V HN 0.921 nan 8.190 nan 0.000 0.440 6 G N 4.197 113.008 108.800 0.018 0.000 2.379 6 G HA2 0.735 4.684 3.960 -0.019 0.000 0.327 6 G HA3 0.735 4.684 3.960 -0.019 0.000 0.327 6 G C -0.964 173.947 174.900 0.018 0.000 1.145 6 G CA -0.465 44.645 45.100 0.016 0.000 0.905 6 G HN 0.602 nan 8.290 nan 0.000 0.466 7 I N 2.085 122.667 120.570 0.020 0.000 2.410 7 I HA 0.266 4.425 4.170 -0.019 0.000 0.286 7 I C -0.657 175.474 176.117 0.025 0.000 1.009 7 I CA -0.834 60.480 61.300 0.023 0.000 1.111 7 I CB 2.241 40.255 38.000 0.023 0.000 1.262 7 I HN 0.054 nan 8.210 nan 0.000 0.443 8 V N 5.590 125.521 119.914 0.030 0.000 2.409 8 V HA 0.434 4.543 4.120 -0.019 0.000 0.291 8 V C -0.531 175.591 176.094 0.045 0.000 1.020 8 V CA -0.512 61.808 62.300 0.034 0.000 0.848 8 V CB 1.582 33.424 31.823 0.033 0.000 0.990 8 V HN 0.787 nan 8.190 nan 0.000 0.430 9 D N 2.753 123.177 120.400 0.040 0.000 2.727 9 D HA 0.755 5.383 4.640 -0.019 0.000 0.264 9 D C -0.133 176.190 176.300 0.038 0.000 1.101 9 D CA -0.492 53.534 54.000 0.044 0.000 1.122 9 D CB 1.812 42.635 40.800 0.039 0.000 1.390 9 D HN 0.577 nan 8.370 nan 0.000 0.606 10 T N -5.029 109.549 114.554 0.041 0.000 2.901 10 T HA 0.523 4.861 4.350 -0.019 0.000 0.293 10 T C 0.791 175.528 174.700 0.061 0.000 1.084 10 T CA -0.154 61.976 62.100 0.050 0.000 1.008 10 T CB 1.272 70.172 68.868 0.053 0.000 1.170 10 T HN 0.527 nan 8.240 nan 0.000 0.509 11 T N -1.280 113.318 114.554 0.072 0.000 3.067 11 T HA 0.130 4.469 4.350 -0.019 0.000 0.257 11 T C 1.399 176.138 174.700 0.065 0.000 1.105 11 T CA 0.016 62.147 62.100 0.052 0.000 1.104 11 T CB -0.591 68.300 68.868 0.038 0.000 0.925 11 T HN 0.522 nan 8.240 nan 0.000 0.498 12 F N 2.839 122.768 119.950 -0.036 0.000 2.206 12 F HA 0.461 4.980 4.527 -0.013 0.000 0.298 12 F C 1.540 177.310 175.800 -0.049 0.000 1.090 12 F CA -0.052 57.921 58.000 -0.045 0.000 1.323 12 F CB -0.496 38.467 39.000 -0.062 0.000 1.028 12 F HN 0.226 nan 8.300 nan 0.000 0.492 13 A N 0.959 123.905 122.820 0.209 0.000 2.561 13 A HA 0.035 4.343 4.320 -0.019 0.000 0.234 13 A C 1.053 178.649 177.584 0.019 0.000 1.055 13 A CA -0.087 52.019 52.037 0.114 0.000 0.756 13 A CB 0.073 19.112 19.000 0.066 0.000 0.986 13 A HN 0.560 nan 8.150 nan 0.000 0.505 14 R N 0.897 121.401 120.500 0.007 0.000 2.359 14 R HA 0.245 4.573 4.340 -0.019 0.000 0.231 14 R C -0.784 175.517 176.300 0.003 0.000 0.913 14 R CA 0.163 56.251 56.100 -0.021 0.000 1.075 14 R CB 0.187 30.469 30.300 -0.030 0.000 1.087 14 R HN 0.459 nan 8.270 nan 0.000 0.515 15 V N 0.667 120.591 119.914 0.017 0.000 2.760 15 V HA 0.083 4.192 4.120 -0.019 0.000 0.309 15 V C -0.996 175.110 176.094 0.020 0.000 1.077 15 V CA -1.218 61.095 62.300 0.021 0.000 0.910 15 V CB 2.453 34.294 31.823 0.031 0.000 1.008 15 V HN -0.050 nan 8.190 nan 0.000 0.424 16 D N 3.948 124.358 120.400 0.016 0.000 2.374 16 D HA 0.314 4.943 4.640 -0.019 0.000 0.240 16 D C 0.671 176.978 176.300 0.013 0.000 1.229 16 D CA 0.116 54.124 54.000 0.014 0.000 0.895 16 D CB 1.100 41.905 40.800 0.010 0.000 1.046 16 D HN 0.494 nan 8.370 nan 0.000 0.498 17 M N 2.411 122.023 119.600 0.019 0.000 2.501 17 M HA 0.123 4.591 4.480 -0.019 0.000 0.261 17 M C 1.960 178.270 176.300 0.016 0.000 1.129 17 M CA 0.097 55.408 55.300 0.017 0.000 1.126 17 M CB 0.328 32.949 32.600 0.035 0.000 1.359 17 M HN 0.441 nan 8.290 nan 0.000 0.471 18 A N 0.353 123.184 122.820 0.019 0.000 1.877 18 A HA -0.130 4.179 4.320 -0.019 0.000 0.216 18 A C 2.268 179.857 177.584 0.008 0.000 1.186 18 A CA 2.115 54.162 52.037 0.017 0.000 0.620 18 A CB -0.764 18.247 19.000 0.019 0.000 0.822 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 S N 0.245 115.947 115.700 0.004 0.000 2.359 19 S HA -0.161 4.298 4.470 -0.019 0.000 0.224 19 S C 1.785 176.379 174.600 -0.009 0.000 1.035 19 S CA 1.610 59.809 58.200 -0.002 0.000 1.018 19 S CB -0.442 62.757 63.200 -0.002 0.000 0.876 19 S HN 0.517 nan 8.310 nan 0.000 0.448 20 I N 1.936 122.497 120.570 -0.014 0.000 2.315 20 I HA -0.111 4.048 4.170 -0.019 0.000 0.248 20 I C 2.656 178.757 176.117 -0.026 0.000 1.117 20 I CA 1.166 62.451 61.300 -0.026 0.000 1.404 20 I CB -1.934 36.042 38.000 -0.039 0.000 1.071 20 I HN 0.229 nan 8.210 nan 0.000 0.419 21 A N 1.603 124.415 122.820 -0.012 0.000 1.855 21 A HA -0.120 4.189 4.320 -0.019 0.000 0.215 21 A C 2.403 179.982 177.584 -0.009 0.000 1.191 21 A CA 1.206 53.240 52.037 -0.005 0.000 0.613 21 A CB -0.778 18.231 19.000 0.015 0.000 0.829 21 A HN 0.320 nan 8.150 nan 0.000 0.442 22 I N -0.313 120.255 120.570 -0.004 0.000 2.163 22 I HA -0.311 3.848 4.170 -0.019 0.000 0.243 22 I C 2.602 178.709 176.117 -0.018 0.000 1.085 22 I CA 2.059 63.356 61.300 -0.004 0.000 1.347 22 I CB -0.315 37.685 38.000 0.000 0.000 1.044 22 I HN 0.419 nan 8.210 nan 0.000 0.408 23 K N 1.238 121.624 120.400 -0.024 0.000 2.097 23 K HA -0.264 4.045 4.320 -0.019 0.000 0.206 23 K C 2.186 178.754 176.600 -0.054 0.000 1.049 23 K CA 1.615 57.881 56.287 -0.035 0.000 0.933 23 K CB 0.024 32.505 32.500 -0.032 0.000 0.717 23 K HN -0.044 nan 8.250 nan 0.000 0.442 24 K N 0.968 121.333 120.400 -0.058 0.000 2.097 24 K HA -0.031 4.277 4.320 -0.019 0.000 0.205 24 K C 1.916 178.449 176.600 -0.112 0.000 1.050 24 K CA 1.132 57.366 56.287 -0.089 0.000 0.938 24 K CB -0.152 32.299 32.500 -0.082 0.000 0.718 24 K HN 0.167 nan 8.250 nan 0.000 0.442 25 L N 0.394 121.576 121.223 -0.068 0.000 2.027 25 L HA -0.150 4.179 4.340 -0.019 0.000 0.206 25 L C 2.186 179.016 176.870 -0.066 0.000 1.074 25 L CA 1.435 56.246 54.840 -0.049 0.000 0.745 25 L CB -0.355 41.714 42.059 0.015 0.000 0.898 25 L HN 0.129 nan 8.230 nan 0.000 0.433 26 K N -0.236 120.134 120.400 -0.051 0.000 2.209 26 K HA -0.226 4.083 4.320 -0.019 0.000 0.204 26 K C 1.951 178.499 176.600 -0.088 0.000 1.048 26 K CA 1.172 57.428 56.287 -0.052 0.000 0.940 26 K CB -0.078 32.401 32.500 -0.035 0.000 0.729 26 K HN 0.360 nan 8.250 nan 0.000 0.451 27 E N 1.280 121.413 120.200 -0.112 0.000 2.028 27 E HA -0.148 4.191 4.350 -0.019 0.000 0.191 27 E C 1.970 178.446 176.600 -0.206 0.000 0.988 27 E CA 0.765 57.083 56.400 -0.137 0.000 0.799 27 E CB 0.061 29.680 29.700 -0.134 0.000 0.755 27 E HN 0.206 nan 8.360 nan 0.000 0.447 28 L N -0.068 120.972 121.223 -0.305 0.000 2.141 28 L HA -0.029 4.300 4.340 -0.019 0.000 0.209 28 L C 1.323 177.958 176.870 -0.392 0.000 1.094 28 L CA 0.578 55.101 54.840 -0.528 0.000 0.763 28 L CB 0.172 41.642 42.059 -0.981 0.000 0.908 28 L HN -0.040 nan 8.230 nan 0.000 0.437 29 S N -1.517 114.042 115.700 -0.235 0.000 2.496 29 S HA 0.332 4.790 4.470 -0.019 0.000 0.221 29 S C -2.015 172.528 174.600 -0.095 0.000 1.260 29 S CA -1.182 56.911 58.200 -0.178 0.000 1.181 29 S CB 0.947 64.033 63.200 -0.190 0.000 1.136 29 S HN -0.191 nan 8.310 nan 0.000 0.467 30 P HA -0.103 nan 4.420 nan 0.000 0.217 30 P C 0.962 178.247 177.300 -0.026 0.000 1.151 30 P CA 1.200 64.268 63.100 -0.053 0.000 0.849 30 P CB 0.136 31.805 31.700 -0.052 0.000 0.787 31 N N -0.395 118.295 118.700 -0.017 0.000 2.422 31 N HA 0.031 4.759 4.740 -0.019 0.000 0.181 31 N C 0.871 176.402 175.510 0.035 0.000 1.080 31 N CA 0.088 53.143 53.050 0.008 0.000 0.893 31 N CB -0.383 38.111 38.487 0.012 0.000 0.973 31 N HN 0.274 nan 8.380 nan 0.000 0.456 32 I N 0.223 120.825 120.570 0.053 0.000 2.919 32 I HA -0.060 4.099 4.170 -0.019 0.000 0.303 32 I C -0.130 176.025 176.117 0.063 0.000 1.221 32 I CA 0.209 61.568 61.300 0.097 0.000 1.444 32 I CB 0.133 38.219 38.000 0.143 0.000 1.331 32 I HN -0.254 nan 8.210 nan 0.000 0.572 33 K N 6.939 127.377 120.400 0.063 0.000 2.205 33 K HA 0.673 4.981 4.320 -0.019 0.000 0.279 33 K C -0.619 176.006 176.600 0.041 0.000 1.027 33 K CA -0.408 55.904 56.287 0.042 0.000 0.932 33 K CB 1.696 34.217 32.500 0.036 0.000 1.032 33 K HN 0.543 nan 8.250 nan 0.000 0.466 34 I N 3.586 124.174 120.570 0.030 0.000 2.582 34 I HA 0.417 4.576 4.170 -0.019 0.000 0.292 34 I C -0.847 175.282 176.117 0.020 0.000 1.066 34 I CA -0.942 60.374 61.300 0.026 0.000 1.053 34 I CB 1.835 39.850 38.000 0.024 0.000 1.241 34 I HN 0.566 nan 8.210 nan 0.000 0.421 35 I N 5.784 126.365 120.570 0.018 0.000 2.545 35 I HA 0.538 4.697 4.170 -0.019 0.000 0.292 35 I C -0.980 175.146 176.117 0.015 0.000 1.040 35 I CA -0.506 60.803 61.300 0.015 0.000 1.068 35 I CB 1.558 39.566 38.000 0.013 0.000 1.251 35 I HN 0.622 nan 8.210 nan 0.000 0.424 36 R N 5.343 125.852 120.500 0.014 0.000 2.832 36 R HA 0.637 4.966 4.340 -0.019 0.000 0.271 36 R C -1.383 174.925 176.300 0.014 0.000 0.996 36 R CA -1.074 55.035 56.100 0.015 0.000 0.977 36 R CB 2.353 32.661 30.300 0.014 0.000 1.168 36 R HN 0.462 nan 8.270 nan 0.000 0.482 37 K N 0.694 121.103 120.400 0.016 0.000 2.571 37 K HA 0.269 4.578 4.320 -0.019 0.000 0.252 37 K C -1.711 174.900 176.600 0.019 0.000 0.956 37 K CA -0.321 55.975 56.287 0.015 0.000 0.822 37 K CB 2.224 34.733 32.500 0.014 0.000 1.286 37 K HN 0.536 nan 8.250 nan 0.000 0.439 38 T N 2.877 117.442 114.554 0.018 0.000 2.797 38 T HA 0.520 4.858 4.350 -0.019 0.000 0.279 38 T C -0.513 174.199 174.700 0.021 0.000 0.991 38 T CA -0.700 61.412 62.100 0.021 0.000 0.979 38 T CB 1.205 70.085 68.868 0.020 0.000 0.943 38 T HN 0.414 nan 8.240 nan 0.000 0.444 39 V N 1.807 121.735 119.914 0.024 0.000 3.158 39 V HA 0.619 4.728 4.120 -0.019 0.000 0.315 39 V C -2.301 173.812 176.094 0.031 0.000 1.148 39 V CA -2.611 59.702 62.300 0.022 0.000 1.042 39 V CB 1.406 33.238 31.823 0.016 0.000 1.101 39 V HN 0.404 nan 8.190 nan 0.000 0.448 40 P HA 0.137 nan 4.420 nan 0.000 0.213 40 P C 0.605 177.952 177.300 0.078 0.000 1.170 40 P CA 2.210 65.343 63.100 0.055 0.000 0.898 40 P CB -0.048 31.679 31.700 0.045 0.000 0.787 41 G N -3.061 105.749 108.800 0.017 0.000 2.782 41 G HA2 0.297 4.245 3.960 -0.019 0.000 0.304 41 G HA3 0.297 4.245 3.960 -0.019 0.000 0.304 41 G C 0.202 175.030 174.900 -0.120 0.000 1.315 41 G CA -0.444 44.622 45.100 -0.056 0.000 0.791 41 G HN -0.120 nan 8.290 nan 0.000 0.519 42 I N 0.413 120.834 120.570 -0.249 0.000 2.121 42 I HA -0.187 3.972 4.170 -0.019 0.000 0.243 42 I C 2.558 178.613 176.117 -0.103 0.000 1.047 42 I CA 1.651 62.806 61.300 -0.242 0.000 1.308 42 I CB -0.364 37.387 38.000 -0.415 0.000 1.015 42 I HN 0.500 nan 8.210 nan 0.000 0.410 43 K N 0.199 120.533 120.400 -0.111 0.000 2.504 43 K HA -0.096 4.213 4.320 -0.019 0.000 0.195 43 K C 0.868 177.450 176.600 -0.030 0.000 1.036 43 K CA 0.719 56.972 56.287 -0.055 0.000 0.984 43 K CB -0.080 32.381 32.500 -0.064 0.000 0.788 43 K HN 0.461 nan 8.250 nan 0.000 0.488 44 D N 0.547 120.931 120.400 -0.028 0.000 2.360 44 D HA 0.040 4.669 4.640 -0.019 0.000 0.210 44 D C 1.763 178.066 176.300 0.005 0.000 1.047 44 D CA 0.181 54.175 54.000 -0.010 0.000 0.854 44 D CB 0.248 41.044 40.800 -0.007 0.000 0.936 44 D HN 0.119 nan 8.370 nan 0.000 0.514 45 L N 0.947 122.180 121.223 0.017 0.000 2.027 45 L HA -0.065 4.263 4.340 -0.019 0.000 0.206 45 L C -0.423 176.464 176.870 0.028 0.000 1.074 45 L CA 1.236 56.099 54.840 0.038 0.000 0.745 45 L CB -1.578 40.533 42.059 0.087 0.000 0.898 45 L HN -0.027 nan 8.230 nan 0.000 0.433 46 P HA -0.193 nan 4.420 nan 0.000 0.214 46 P C 1.859 179.158 177.300 -0.002 0.000 1.169 46 P CA 1.545 64.648 63.100 0.005 0.000 0.908 46 P CB -0.026 31.673 31.700 -0.002 0.000 0.791 47 V N -0.597 119.316 119.914 -0.002 0.000 2.626 47 V HA -0.197 3.912 4.120 -0.019 0.000 0.252 47 V C 2.391 178.485 176.094 -0.001 0.000 1.067 47 V CA 1.967 64.264 62.300 -0.004 0.000 1.081 47 V CB -1.902 29.918 31.823 -0.005 0.000 0.686 47 V HN 0.107 nan 8.190 nan 0.000 0.468 48 A N -0.723 122.099 122.820 0.004 0.000 1.897 48 A HA -0.196 4.112 4.320 -0.019 0.000 0.215 48 A C 2.347 179.934 177.584 0.006 0.000 1.181 48 A CA 1.957 53.998 52.037 0.007 0.000 0.620 48 A CB -1.001 18.006 19.000 0.012 0.000 0.821 48 A HN 0.576 nan 8.150 nan 0.000 0.443 49 C N -0.754 118.550 119.300 0.006 0.000 2.446 49 C HA -0.037 4.412 4.460 -0.019 0.000 0.277 49 C C 2.672 177.660 174.990 -0.004 0.000 1.275 49 C CA 1.325 60.345 59.018 0.003 0.000 1.727 49 C CB -0.953 26.788 27.740 0.000 0.000 2.010 49 C HN 0.720 nan 8.230 nan 0.000 0.486 50 K N 1.096 121.492 120.400 -0.007 0.000 2.057 50 K HA -0.156 4.153 4.320 -0.019 0.000 0.207 50 K C 2.030 178.625 176.600 -0.008 0.000 1.049 50 K CA 1.385 57.666 56.287 -0.011 0.000 0.931 50 K CB -0.093 32.399 32.500 -0.014 0.000 0.714 50 K HN 0.435 nan 8.250 nan 0.000 0.440 51 K N 0.221 120.618 120.400 -0.005 0.000 2.097 51 K HA -0.147 4.161 4.320 -0.019 0.000 0.206 51 K C 2.010 178.609 176.600 -0.002 0.000 1.049 51 K CA 1.039 57.324 56.287 -0.003 0.000 0.933 51 K CB -0.084 32.416 32.500 -0.001 0.000 0.717 51 K HN 0.038 nan 8.250 nan 0.000 0.442 52 L N 0.899 122.122 121.223 -0.000 0.000 2.056 52 L HA -0.129 4.200 4.340 -0.019 0.000 0.207 52 L C 2.024 178.893 176.870 -0.001 0.000 1.078 52 L CA 1.531 56.372 54.840 0.001 0.000 0.749 52 L CB -0.518 41.544 42.059 0.004 0.000 0.901 52 L HN 0.143 nan 8.230 nan 0.000 0.433 53 L N -1.290 119.930 121.223 -0.004 0.000 2.093 53 L HA -0.193 4.136 4.340 -0.019 0.000 0.208 53 L C 2.228 179.092 176.870 -0.009 0.000 1.085 53 L CA 1.290 56.125 54.840 -0.007 0.000 0.755 53 L CB -0.369 41.683 42.059 -0.012 0.000 0.904 53 L HN 0.328 nan 8.230 nan 0.000 0.435 54 E N -0.688 119.507 120.200 -0.009 0.000 2.307 54 E HA -0.059 4.279 4.350 -0.019 0.000 0.195 54 E C 1.527 178.123 176.600 -0.006 0.000 0.975 54 E CA 0.379 56.773 56.400 -0.009 0.000 0.878 54 E CB 0.357 30.051 29.700 -0.011 0.000 0.845 54 E HN 0.500 nan 8.360 nan 0.000 0.488 55 E N 0.097 120.295 120.200 -0.004 0.000 2.473 55 E HA 0.027 4.366 4.350 -0.019 0.000 0.204 55 E C 0.752 177.352 176.600 -0.001 0.000 0.994 55 E CA 0.204 56.602 56.400 -0.003 0.000 0.945 55 E CB 0.654 30.352 29.700 -0.002 0.000 0.990 55 E HN -0.016 nan 8.360 nan 0.000 0.493 56 E N -0.251 119.948 120.200 -0.000 0.000 2.583 56 E HA 0.142 4.481 4.350 -0.019 0.000 0.213 56 E C 0.781 177.382 176.600 0.002 0.000 0.989 56 E CA 0.221 56.622 56.400 0.002 0.000 0.991 56 E CB 1.159 30.861 29.700 0.004 0.000 1.040 56 E HN 0.281 nan 8.360 nan 0.000 0.481 57 G N 1.498 110.298 108.800 -0.001 0.000 2.179 57 G HA2 -0.330 3.618 3.960 -0.019 0.000 0.257 57 G HA3 -0.330 3.618 3.960 -0.019 0.000 0.257 57 G C 0.520 175.419 174.900 -0.002 0.000 1.010 57 G CA 0.391 45.490 45.100 -0.002 0.000 0.736 57 G HN 0.330 nan 8.290 nan 0.000 0.513 58 C N 0.848 120.147 119.300 -0.001 0.000 2.637 58 C HA 0.295 4.744 4.460 -0.019 0.000 0.418 58 C C 1.702 176.688 174.990 -0.006 0.000 1.319 58 C CA -0.010 59.008 59.018 -0.000 0.000 1.949 58 C CB 0.568 28.311 27.740 0.003 0.000 2.639 58 C HN 0.530 nan 8.230 nan 0.000 0.594 59 D N 0.851 121.244 120.400 -0.012 0.000 2.249 59 D HA 0.140 4.768 4.640 -0.019 0.000 0.205 59 D C 0.389 176.682 176.300 -0.012 0.000 0.962 59 D CA 1.184 55.169 54.000 -0.023 0.000 0.860 59 D CB 0.518 41.287 40.800 -0.052 0.000 0.955 59 D HN 0.623 nan 8.370 nan 0.000 0.505 60 I N -0.204 120.364 120.570 -0.004 0.000 2.984 60 I HA 0.234 4.393 4.170 -0.019 0.000 0.303 60 I C -1.961 174.163 176.117 0.012 0.000 1.381 60 I CA -0.698 60.609 61.300 0.012 0.000 0.988 60 I CB 2.539 40.543 38.000 0.007 0.000 1.307 60 I HN -0.400 nan 8.210 nan 0.000 0.460 61 V N 5.831 125.754 119.914 0.014 0.000 2.925 61 V HA 0.523 4.631 4.120 -0.019 0.000 0.311 61 V C -0.561 175.535 176.094 0.002 0.000 1.104 61 V CA -0.589 61.717 62.300 0.009 0.000 0.954 61 V CB 2.166 33.992 31.823 0.005 0.000 1.022 61 V HN 0.624 nan 8.190 nan 0.000 0.427 62 M N 3.353 122.957 119.600 0.006 0.000 2.227 62 M HA 0.715 5.184 4.480 -0.019 0.000 0.335 62 M C -0.281 176.026 176.300 0.012 0.000 1.053 62 M CA -0.510 54.790 55.300 -0.001 0.000 0.973 62 M CB 1.901 34.510 32.600 0.014 0.000 1.623 62 M HN 0.728 nan 8.290 nan 0.000 0.434 63 A N 5.557 128.380 122.820 0.005 0.000 2.258 63 A HA 0.764 5.072 4.320 -0.019 0.000 0.316 63 A C -0.865 176.799 177.584 0.132 0.000 1.279 63 A CA -0.655 51.417 52.037 0.060 0.000 0.876 63 A CB 0.406 19.430 19.000 0.040 0.000 1.170 63 A HN 0.897 nan 8.150 nan 0.000 0.520 64 L N 2.993 124.305 121.223 0.149 0.000 2.287 64 L HA 0.772 5.100 4.340 -0.019 0.000 0.287 64 L C 0.530 177.492 176.870 0.154 0.000 1.022 64 L CA -0.399 54.541 54.840 0.165 0.000 0.814 64 L CB 1.757 43.872 42.059 0.093 0.000 1.217 64 L HN 0.790 nan 8.230 nan 0.000 0.420 65 G N 3.266 112.160 108.800 0.158 0.000 2.690 65 G HA2 0.668 4.617 3.960 -0.019 0.000 0.293 65 G HA3 0.668 4.617 3.960 -0.019 0.000 0.293 65 G C -1.608 173.123 174.900 -0.282 0.000 1.399 65 G CA -0.565 44.425 45.100 -0.184 0.000 0.890 65 G HN 0.483 nan 8.290 nan 0.000 0.485 66 M N 1.810 121.239 119.600 -0.284 0.000 2.060 66 M HA 0.415 4.883 4.480 -0.019 0.000 0.275 66 M C -2.849 173.309 176.300 -0.236 0.000 0.919 66 M CA -1.625 53.557 55.300 -0.197 0.000 0.970 66 M CB 2.150 34.743 32.600 -0.011 0.000 1.670 66 M HN 0.172 nan 8.290 nan 0.000 0.440 67 P HA 0.187 nan 4.420 nan 0.000 0.267 67 P C 0.054 177.300 177.300 -0.089 0.000 1.200 67 P CA 0.116 63.002 63.100 -0.357 0.000 0.772 67 P CB 0.702 32.080 31.700 -0.536 0.000 0.855 68 G N 1.849 110.646 108.800 -0.005 0.000 2.553 68 G HA2 0.058 4.007 3.960 -0.019 0.000 0.278 68 G HA3 0.058 4.007 3.960 -0.019 0.000 0.278 68 G C 0.720 175.674 174.900 0.090 0.000 1.349 68 G CA -0.337 44.845 45.100 0.136 0.000 1.037 68 G HN 0.314 nan 8.290 nan 0.000 0.508 69 K N -0.151 120.306 120.400 0.095 0.000 2.098 69 K HA 0.144 4.453 4.320 -0.019 0.000 0.203 69 K C 1.716 178.358 176.600 0.071 0.000 1.051 69 K CA 0.618 56.954 56.287 0.082 0.000 0.957 69 K CB -0.566 31.974 32.500 0.067 0.000 0.738 69 K HN 0.516 nan 8.250 nan 0.000 0.447 70 A N 2.053 124.911 122.820 0.064 0.000 2.577 70 A HA -0.126 4.182 4.320 -0.019 0.000 0.233 70 A C 1.019 178.632 177.584 0.049 0.000 1.076 70 A CA 0.384 52.452 52.037 0.051 0.000 0.767 70 A CB 0.092 19.120 19.000 0.048 0.000 1.017 70 A HN 0.309 nan 8.150 nan 0.000 0.511 71 E N 0.202 120.426 120.200 0.039 0.000 2.274 71 E HA -0.133 4.206 4.350 -0.019 0.000 0.194 71 E C 1.205 177.826 176.600 0.034 0.000 0.996 71 E CA 1.218 57.639 56.400 0.036 0.000 0.840 71 E CB -0.017 29.699 29.700 0.026 0.000 0.772 71 E HN 0.585 nan 8.360 nan 0.000 0.491 72 K N 0.569 120.987 120.400 0.030 0.000 2.243 72 K HA -0.036 4.273 4.320 -0.019 0.000 0.201 72 K C 1.318 177.926 176.600 0.015 0.000 1.051 72 K CA 0.682 56.983 56.287 0.023 0.000 0.970 72 K CB 0.136 32.647 32.500 0.019 0.000 0.755 72 K HN -0.001 nan 8.250 nan 0.000 0.465 73 D N 0.851 121.258 120.400 0.011 0.000 2.218 73 D HA -0.120 4.509 4.640 -0.019 0.000 0.204 73 D C 1.316 177.616 176.300 -0.000 0.000 0.976 73 D CA 0.932 54.915 54.000 -0.027 0.000 0.853 73 D CB 0.091 40.879 40.800 -0.020 0.000 0.939 73 D HN 0.202 nan 8.370 nan 0.000 0.481 74 K N 0.330 120.763 120.400 0.055 0.000 2.148 74 K HA -0.049 4.259 4.320 -0.019 0.000 0.204 74 K C 2.118 178.783 176.600 0.108 0.000 1.050 74 K CA 0.478 56.828 56.287 0.106 0.000 0.942 74 K CB 0.126 32.682 32.500 0.094 0.000 0.724 74 K HN 0.025 nan 8.250 nan 0.000 0.446 75 V N 0.850 120.810 119.914 0.077 0.000 2.323 75 V HA -0.272 3.837 4.120 -0.019 0.000 0.244 75 V C 2.415 178.567 176.094 0.096 0.000 1.041 75 V CA 1.410 63.772 62.300 0.104 0.000 1.025 75 V CB -0.413 31.449 31.823 0.066 0.000 0.656 75 V HN 0.408 nan 8.190 nan 0.000 0.451 76 C N 0.343 119.657 119.300 0.023 0.000 2.413 76 C HA -0.129 4.320 4.460 -0.019 0.000 0.276 76 C C 3.121 178.104 174.990 -0.011 0.000 1.248 76 C CA 0.907 59.909 59.018 -0.028 0.000 1.742 76 C CB -1.312 26.363 27.740 -0.108 0.000 2.017 76 C HN 0.636 nan 8.230 nan 0.000 0.481 77 A N -0.005 122.817 122.820 0.003 0.000 1.865 77 A HA -0.278 4.031 4.320 -0.019 0.000 0.217 77 A C 1.909 179.631 177.584 0.231 0.000 1.191 77 A CA 2.411 54.489 52.037 0.070 0.000 0.623 77 A CB -1.142 17.903 19.000 0.076 0.000 0.826 77 A HN 0.760 nan 8.150 nan 0.000 0.444 78 H N 0.330 119.467 119.070 0.112 0.000 2.352 78 H HA -0.125 4.427 4.556 -0.007 0.000 0.299 78 H C 1.861 177.231 175.328 0.070 0.000 1.097 78 H CA 2.184 58.290 56.048 0.096 0.000 1.311 78 H CB -0.204 29.598 29.762 0.067 0.000 1.377 78 H HN 0.671 nan 8.280 nan 0.000 0.504 79 E N -0.225 119.940 120.200 -0.058 0.000 2.106 79 E HA -0.080 4.259 4.350 -0.019 0.000 0.192 79 E C 2.439 178.999 176.600 -0.068 0.000 0.984 79 E CA 0.716 57.035 56.400 -0.134 0.000 0.806 79 E CB -0.134 29.534 29.700 -0.054 0.000 0.750 79 E HN 0.591 nan 8.360 nan 0.000 0.458 80 A N 1.294 124.126 122.820 0.020 0.000 1.902 80 A HA -0.163 4.145 4.320 -0.019 0.000 0.217 80 A C 2.361 180.001 177.584 0.094 0.000 1.181 80 A CA 1.573 53.659 52.037 0.082 0.000 0.623 80 A CB -0.459 18.633 19.000 0.155 0.000 0.818 80 A HN 0.118 nan 8.150 nan 0.000 0.443 81 S N -0.054 115.714 115.700 0.113 0.000 2.382 81 S HA -0.074 4.384 4.470 -0.019 0.000 0.228 81 S C 1.790 176.351 174.600 -0.064 0.000 1.027 81 S CA 1.299 59.494 58.200 -0.009 0.000 0.991 81 S CB -0.425 62.789 63.200 0.023 0.000 0.823 81 S HN 0.501 nan 8.310 nan 0.000 0.469 82 L N 0.922 122.080 121.223 -0.108 0.000 2.083 82 L HA -0.077 4.251 4.340 -0.019 0.000 0.209 82 L C 2.752 179.573 176.870 -0.081 0.000 1.083 82 L CA 1.220 55.985 54.840 -0.126 0.000 0.752 82 L CB -1.097 40.835 42.059 -0.212 0.000 0.899 82 L HN 0.430 nan 8.230 nan 0.000 0.433 83 G N 0.070 108.833 108.800 -0.063 0.000 2.418 83 G HA2 -0.206 3.743 3.960 -0.019 0.000 0.217 83 G HA3 -0.206 3.743 3.960 -0.019 0.000 0.217 83 G C 1.612 176.488 174.900 -0.041 0.000 1.158 83 G CA 0.454 45.528 45.100 -0.042 0.000 0.771 83 G HN 0.227 nan 8.290 nan 0.000 0.545 84 L N -0.685 120.512 121.223 -0.044 0.000 2.083 84 L HA -0.052 4.276 4.340 -0.019 0.000 0.209 84 L C 2.839 179.667 176.870 -0.069 0.000 1.083 84 L CA 1.129 55.934 54.840 -0.060 0.000 0.752 84 L CB -0.369 41.631 42.059 -0.098 0.000 0.899 84 L HN 0.228 nan 8.230 nan 0.000 0.433 85 M N 0.049 119.606 119.600 -0.071 0.000 2.086 85 M HA -0.180 4.289 4.480 -0.019 0.000 0.261 85 M C 2.115 178.378 176.300 -0.062 0.000 1.067 85 M CA 1.870 57.129 55.300 -0.067 0.000 1.116 85 M CB -0.354 32.211 32.600 -0.058 0.000 1.348 85 M HN 0.069 nan 8.290 nan 0.000 0.407 86 L N -0.980 120.210 121.223 -0.055 0.000 2.093 86 L HA -0.136 4.192 4.340 -0.019 0.000 0.208 86 L C 2.494 179.336 176.870 -0.047 0.000 1.085 86 L CA 1.037 55.848 54.840 -0.048 0.000 0.755 86 L CB -1.131 40.902 42.059 -0.042 0.000 0.904 86 L HN 0.377 nan 8.230 nan 0.000 0.435 87 A N -0.340 122.452 122.820 -0.045 0.000 1.908 87 A HA -0.261 4.047 4.320 -0.019 0.000 0.218 87 A C 2.236 179.789 177.584 -0.051 0.000 1.181 87 A CA 1.646 53.659 52.037 -0.041 0.000 0.627 87 A CB -0.440 18.540 19.000 -0.034 0.000 0.818 87 A HN 0.470 nan 8.150 nan 0.000 0.445 88 Q N -0.520 119.241 119.800 -0.065 0.000 2.046 88 Q HA -0.056 4.273 4.340 -0.019 0.000 0.200 88 Q C 2.067 178.010 176.000 -0.095 0.000 0.975 88 Q CA 1.429 57.178 55.803 -0.091 0.000 0.836 88 Q CB -0.305 28.361 28.738 -0.119 0.000 0.896 88 Q HN 0.681 nan 8.270 nan 0.000 0.428 89 L N -0.151 121.023 121.223 -0.082 0.000 2.191 89 L HA -0.153 4.176 4.340 -0.019 0.000 0.212 89 L C 2.238 179.074 176.870 -0.057 0.000 1.103 89 L CA 0.865 55.661 54.840 -0.072 0.000 0.769 89 L CB -0.253 41.770 42.059 -0.060 0.000 0.908 89 L HN 0.341 nan 8.230 nan 0.000 0.438 90 M N -1.091 118.480 119.600 -0.049 0.000 2.506 90 M HA -0.049 4.420 4.480 -0.019 0.000 0.260 90 M C 1.747 178.024 176.300 -0.038 0.000 1.104 90 M CA 1.448 56.725 55.300 -0.039 0.000 1.112 90 M CB -0.133 32.447 32.600 -0.033 0.000 1.401 90 M HN 0.345 nan 8.290 nan 0.000 0.473 91 T N -5.129 109.398 114.554 -0.045 0.000 2.975 91 T HA 0.232 4.571 4.350 -0.019 0.000 0.261 91 T C 0.486 175.157 174.700 -0.049 0.000 0.984 91 T CA -0.259 61.816 62.100 -0.041 0.000 0.911 91 T CB -0.245 68.601 68.868 -0.037 0.000 1.127 91 T HN 0.442 nan 8.240 nan 0.000 0.514 92 N N 1.116 119.776 118.700 -0.067 0.000 2.747 92 N HA -0.140 4.588 4.740 -0.019 0.000 0.249 92 N C -1.085 174.375 175.510 -0.084 0.000 1.107 92 N CA 0.513 53.515 53.050 -0.080 0.000 0.707 92 N CB -0.614 37.841 38.487 -0.055 0.000 1.054 92 N HN 0.576 nan 8.380 nan 0.000 0.555 93 K N 0.124 120.469 120.400 -0.091 0.000 2.422 93 K HA 0.352 4.660 4.320 -0.019 0.000 0.251 93 K C -0.744 175.806 176.600 -0.083 0.000 0.933 93 K CA -0.719 55.534 56.287 -0.057 0.000 0.798 93 K CB 1.640 34.127 32.500 -0.022 0.000 1.238 93 K HN 0.086 nan 8.250 nan 0.000 0.428 94 H N 2.027 121.073 119.070 -0.040 0.000 2.652 94 H HA 0.241 4.788 4.556 -0.015 0.000 0.349 94 H C -0.313 174.986 175.328 -0.049 0.000 1.099 94 H CA 0.434 56.455 56.048 -0.044 0.000 1.417 94 H CB 0.840 30.578 29.762 -0.040 0.000 1.457 94 H HN 0.333 nan 8.280 nan 0.000 0.568 95 I N 4.894 125.503 120.570 0.064 0.000 2.448 95 I HA 0.056 4.215 4.170 -0.019 0.000 0.281 95 I C -0.270 175.828 176.117 -0.033 0.000 1.027 95 I CA -0.659 60.641 61.300 0.000 0.000 1.111 95 I CB 1.377 39.355 38.000 -0.037 0.000 1.236 95 I HN 0.282 nan 8.210 nan 0.000 0.452 96 I N 5.992 126.529 120.570 -0.056 0.000 2.406 96 I HA 0.093 4.251 4.170 -0.019 0.000 0.293 96 I C 0.730 176.716 176.117 -0.218 0.000 1.101 96 I CA 0.205 61.414 61.300 -0.151 0.000 1.334 96 I CB 0.336 38.250 38.000 -0.143 0.000 1.421 96 I HN 0.661 nan 8.210 nan 0.000 0.513 97 E N 6.331 126.352 120.200 -0.298 0.000 2.223 97 E HA 0.285 4.623 4.350 -0.019 0.000 0.282 97 E C -1.064 175.333 176.600 -0.338 0.000 1.046 97 E CA -0.315 55.857 56.400 -0.379 0.000 0.857 97 E CB 0.917 30.300 29.700 -0.528 0.000 1.055 97 E HN 0.383 nan 8.360 nan 0.000 0.409 98 V N 7.490 127.325 119.914 -0.131 0.000 2.235 98 V HA 0.296 4.405 4.120 -0.019 0.000 0.266 98 V C -0.528 175.777 176.094 0.353 0.000 1.055 98 V CA -0.453 61.900 62.300 0.088 0.000 0.844 98 V CB -0.364 31.530 31.823 0.119 0.000 1.097 98 V HN 0.621 nan 8.190 nan 0.000 0.453 99 F N 2.057 122.033 119.950 0.045 0.000 2.450 99 F HA 0.693 5.207 4.527 -0.022 0.000 0.332 99 F C -0.022 175.820 175.800 0.069 0.000 1.093 99 F CA -1.215 56.794 58.000 0.016 0.000 1.003 99 F CB 2.450 41.445 39.000 -0.008 0.000 1.151 99 F HN 0.098 nan 8.300 nan 0.000 0.474 100 V N 2.775 122.790 119.914 0.168 0.000 2.447 100 V HA 0.198 4.307 4.120 -0.019 0.000 0.292 100 V C -0.779 175.361 176.094 0.078 0.000 1.021 100 V CA -0.869 61.532 62.300 0.169 0.000 0.850 100 V CB 1.244 33.140 31.823 0.123 0.000 1.005 100 V HN 0.625 nan 8.190 nan 0.000 0.426 101 H N 2.140 121.263 119.070 0.088 0.000 2.582 101 H HA 0.273 4.816 4.556 -0.021 0.000 0.345 101 H C 1.172 176.539 175.328 0.066 0.000 1.104 101 H CA -0.241 55.846 56.048 0.064 0.000 1.390 101 H CB 1.122 30.924 29.762 0.068 0.000 1.461 101 H HN 0.624 nan 8.280 nan 0.000 0.551 102 E N 1.645 121.936 120.200 0.152 0.000 2.204 102 E HA -0.167 4.171 4.350 -0.019 0.000 0.195 102 E C 0.633 177.302 176.600 0.116 0.000 0.990 102 E CA 1.022 57.491 56.400 0.115 0.000 0.821 102 E CB 0.141 29.894 29.700 0.087 0.000 0.750 102 E HN 0.639 nan 8.360 nan 0.000 0.477 103 D N 1.141 121.622 120.400 0.135 0.000 2.311 103 D HA -0.148 4.481 4.640 -0.019 0.000 0.212 103 D C 1.371 177.721 176.300 0.084 0.000 0.972 103 D CA 0.863 54.921 54.000 0.097 0.000 0.887 103 D CB -0.159 40.694 40.800 0.087 0.000 0.915 103 D HN 0.365 nan 8.370 nan 0.000 0.497 104 E N 0.137 120.403 120.200 0.110 0.000 2.216 104 E HA 0.116 4.455 4.350 -0.019 0.000 0.192 104 E C 0.784 177.442 176.600 0.097 0.000 0.988 104 E CA 0.331 56.790 56.400 0.099 0.000 0.834 104 E CB 0.274 30.050 29.700 0.127 0.000 0.772 104 E HN 0.154 nan 8.360 nan 0.000 0.479 105 A N 0.930 123.810 122.820 0.101 0.000 2.282 105 A HA 0.283 4.591 4.320 -0.019 0.000 0.319 105 A C 0.395 178.018 177.584 0.065 0.000 1.121 105 A CA -0.440 51.654 52.037 0.094 0.000 0.836 105 A CB 0.842 19.906 19.000 0.107 0.000 1.146 105 A HN -0.035 nan 8.150 nan 0.000 0.494 106 K N 0.105 120.535 120.400 0.050 0.000 2.367 106 K HA 0.123 4.432 4.320 -0.019 0.000 0.194 106 K C -0.475 176.142 176.600 0.029 0.000 1.027 106 K CA 0.718 57.024 56.287 0.032 0.000 1.075 106 K CB 0.221 32.731 32.500 0.017 0.000 0.845 106 K HN 0.893 nan 8.250 nan 0.000 0.529 107 D N -1.599 118.823 120.400 0.037 0.000 2.725 107 D HA 0.022 4.650 4.640 -0.019 0.000 0.292 107 D C -0.625 175.703 176.300 0.046 0.000 1.288 107 D CA -0.463 53.557 54.000 0.033 0.000 0.784 107 D CB 0.596 41.408 40.800 0.020 0.000 1.308 107 D HN -0.330 nan 8.370 nan 0.000 0.429 108 D N -0.039 120.385 120.400 0.040 0.000 2.219 108 D HA -0.108 4.521 4.640 -0.019 0.000 0.205 108 D C 1.744 178.082 176.300 0.063 0.000 0.970 108 D CA 1.175 55.203 54.000 0.047 0.000 0.851 108 D CB 0.099 40.918 40.800 0.031 0.000 0.943 108 D HN 0.419 nan 8.370 nan 0.000 0.488 109 K N 0.782 121.215 120.400 0.055 0.000 2.057 109 K HA -0.165 4.143 4.320 -0.019 0.000 0.206 109 K C 1.948 178.615 176.600 0.111 0.000 1.050 109 K CA 1.172 57.500 56.287 0.067 0.000 0.935 109 K CB 0.086 32.606 32.500 0.033 0.000 0.715 109 K HN 0.063 nan 8.250 nan 0.000 0.439 110 E N 0.341 120.597 120.200 0.092 0.000 2.107 110 E HA -0.171 4.168 4.350 -0.019 0.000 0.191 110 E C 2.069 178.805 176.600 0.227 0.000 0.982 110 E CA 0.553 57.037 56.400 0.141 0.000 0.809 110 E CB -0.005 29.737 29.700 0.070 0.000 0.756 110 E HN 0.247 nan 8.360 nan 0.000 0.459 111 L N 1.886 123.201 121.223 0.153 0.000 2.017 111 L HA -0.191 4.138 4.340 -0.019 0.000 0.208 111 L C 2.062 179.017 176.870 0.141 0.000 1.073 111 L CA 2.272 57.196 54.840 0.139 0.000 0.745 111 L CB -0.594 41.523 42.059 0.095 0.000 0.894 111 L HN 0.236 nan 8.230 nan 0.000 0.432 112 D N -1.596 118.885 120.400 0.135 0.000 2.117 112 D HA -0.296 4.333 4.640 -0.019 0.000 0.197 112 D C 2.020 178.404 176.300 0.139 0.000 0.987 112 D CA 1.460 55.528 54.000 0.113 0.000 0.829 112 D CB -0.325 40.535 40.800 0.100 0.000 0.961 112 D HN 0.567 nan 8.370 nan 0.000 0.460 113 W N 1.632 122.946 121.300 0.023 0.000 2.354 113 W HA -0.144 4.505 4.660 -0.018 0.000 0.315 113 W C 2.251 178.787 176.519 0.029 0.000 1.206 113 W CA 0.940 58.298 57.345 0.022 0.000 1.290 113 W CB -0.656 28.815 29.460 0.019 0.000 1.152 113 W HN -0.057 nan 8.180 nan 0.000 0.489 114 L N 1.242 122.621 121.223 0.259 0.000 2.012 114 L HA -0.188 4.141 4.340 -0.019 0.000 0.210 114 L C 2.208 179.022 176.870 -0.093 0.000 1.073 114 L CA 2.695 57.571 54.840 0.059 0.000 0.748 114 L CB -1.675 40.537 42.059 0.256 0.000 0.891 114 L HN 0.199 nan 8.230 nan 0.000 0.431 115 A N -0.047 122.768 122.820 -0.009 0.000 1.877 115 A HA -0.241 4.067 4.320 -0.019 0.000 0.216 115 A C 2.289 179.834 177.584 -0.065 0.000 1.186 115 A CA 1.842 53.876 52.037 -0.004 0.000 0.620 115 A CB -0.417 18.603 19.000 0.033 0.000 0.822 115 A HN 0.477 nan 8.150 nan 0.000 0.443 116 K N -1.085 119.247 120.400 -0.113 0.000 2.057 116 K HA -0.145 4.164 4.320 -0.019 0.000 0.207 116 K C 2.339 178.804 176.600 -0.224 0.000 1.049 116 K CA 1.435 57.639 56.287 -0.138 0.000 0.931 116 K CB -0.129 32.294 32.500 -0.127 0.000 0.714 116 K HN 0.273 nan 8.250 nan 0.000 0.440 117 R N 1.636 121.884 120.500 -0.419 0.000 2.096 117 R HA -0.088 4.241 4.340 -0.019 0.000 0.235 117 R C 2.033 178.164 176.300 -0.283 0.000 1.127 117 R CA 1.562 57.366 56.100 -0.492 0.000 0.968 117 R CB -0.264 29.436 30.300 -1.000 0.000 0.861 117 R HN 0.043 nan 8.270 nan 0.000 0.440 118 R N -0.469 119.907 120.500 -0.206 0.000 2.073 118 R HA 0.067 4.396 4.340 -0.019 0.000 0.229 118 R C 1.985 178.270 176.300 -0.025 0.000 1.120 118 R CA 1.385 57.423 56.100 -0.104 0.000 0.967 118 R CB -0.402 29.893 30.300 -0.008 0.000 0.862 118 R HN 0.263 nan 8.270 nan 0.000 0.436 119 A N 0.958 123.776 122.820 -0.003 0.000 1.877 119 A HA -0.245 4.063 4.320 -0.019 0.000 0.216 119 A C 2.076 179.670 177.584 0.017 0.000 1.186 119 A CA 1.786 53.849 52.037 0.043 0.000 0.620 119 A CB -0.757 18.255 19.000 0.019 0.000 0.822 119 A HN 0.626 nan 8.150 nan 0.000 0.443 120 E N -0.097 120.076 120.200 -0.046 0.000 2.077 120 E HA -0.240 4.099 4.350 -0.019 0.000 0.193 120 E C 1.866 178.436 176.600 -0.050 0.000 0.989 120 E CA 1.430 57.796 56.400 -0.056 0.000 0.800 120 E CB -0.213 29.432 29.700 -0.092 0.000 0.746 120 E HN 0.729 nan 8.360 nan 0.000 0.452 121 E N -0.532 119.621 120.200 -0.078 0.000 2.106 121 E HA -0.180 4.159 4.350 -0.019 0.000 0.192 121 E C 2.086 178.658 176.600 -0.048 0.000 0.984 121 E CA 0.781 57.131 56.400 -0.083 0.000 0.806 121 E CB -0.099 29.512 29.700 -0.148 0.000 0.750 121 E HN 0.435 nan 8.360 nan 0.000 0.458 122 H N -0.293 118.783 119.070 0.009 0.000 2.529 122 H HA 0.116 4.662 4.556 -0.017 0.000 0.277 122 H C 1.900 177.233 175.328 0.008 0.000 0.999 122 H CA 0.910 56.970 56.048 0.021 0.000 1.256 122 H CB 0.123 29.894 29.762 0.016 0.000 1.402 122 H HN 0.156 nan 8.280 nan 0.000 0.566 123 A N 0.806 123.686 122.820 0.098 0.000 1.969 123 A HA -0.124 4.185 4.320 -0.019 0.000 0.218 123 A C 2.246 179.827 177.584 -0.004 0.000 1.169 123 A CA 1.168 53.229 52.037 0.039 0.000 0.635 123 A CB -0.120 18.880 19.000 0.001 0.000 0.810 123 A HN 0.408 nan 8.150 nan 0.000 0.445 124 E N -0.105 120.068 120.200 -0.046 0.000 2.107 124 E HA -0.129 4.210 4.350 -0.019 0.000 0.191 124 E C 1.525 178.000 176.600 -0.208 0.000 0.982 124 E CA 0.766 57.039 56.400 -0.213 0.000 0.809 124 E CB -0.162 29.458 29.700 -0.134 0.000 0.756 124 E HN 0.513 nan 8.360 nan 0.000 0.459 125 N N 0.657 119.413 118.700 0.094 0.000 2.166 125 N HA -0.118 4.611 4.740 -0.019 0.000 0.186 125 N C 1.953 177.536 175.510 0.121 0.000 1.019 125 N CA 0.719 53.907 53.050 0.230 0.000 0.856 125 N CB -0.161 38.496 38.487 0.283 0.000 0.993 125 N HN 0.004 nan 8.380 nan 0.000 0.426 126 V N 0.974 120.933 119.914 0.075 0.000 2.295 126 V HA -0.252 3.857 4.120 -0.019 0.000 0.246 126 V C 2.099 178.232 176.094 0.065 0.000 1.049 126 V CA 1.499 63.827 62.300 0.047 0.000 1.024 126 V CB -0.731 31.125 31.823 0.054 0.000 0.648 126 V HN 0.276 nan 8.190 nan 0.000 0.447 127 Y N 0.429 120.691 120.300 -0.062 0.000 2.081 127 Y HA -0.322 4.217 4.550 -0.019 0.000 0.280 127 Y C 2.427 178.386 175.900 0.098 0.000 1.163 127 Y CA 1.904 60.000 58.100 -0.007 0.000 1.135 127 Y CB -0.732 37.565 38.460 -0.272 0.000 0.970 127 Y HN 0.323 nan 8.280 nan 0.000 0.498 128 Y N 0.062 120.372 120.300 0.016 0.000 2.207 128 Y HA -0.240 4.298 4.550 -0.020 0.000 0.287 128 Y C 2.544 178.392 175.900 -0.087 0.000 1.156 128 Y CA 1.406 59.468 58.100 -0.064 0.000 1.182 128 Y CB -1.134 37.423 38.460 0.162 0.000 0.979 128 Y HN 0.185 nan 8.280 nan 0.000 0.521 129 L N -1.433 119.828 121.223 0.063 0.000 2.083 129 L HA -0.218 4.111 4.340 -0.019 0.000 0.209 129 L C 2.057 178.844 176.870 -0.139 0.000 1.083 129 L CA 0.737 55.543 54.840 -0.056 0.000 0.752 129 L CB -0.463 41.516 42.059 -0.133 0.000 0.899 129 L HN 0.214 nan 8.230 nan 0.000 0.433 130 L N -1.763 119.332 121.223 -0.214 0.000 2.095 130 L HA -0.062 4.266 4.340 -0.019 0.000 0.204 130 L C 1.742 178.170 176.870 -0.736 0.000 1.080 130 L CA 1.936 56.470 54.840 -0.509 0.000 0.759 130 L CB -0.339 41.315 42.059 -0.674 0.000 0.914 130 L HN 0.087 nan 8.230 nan 0.000 0.439 131 F N -2.717 117.075 119.950 -0.263 0.000 2.667 131 F HA 0.286 4.802 4.527 -0.018 0.000 0.288 131 F C 1.292 176.989 175.800 -0.172 0.000 1.086 131 F CA -0.168 57.688 58.000 -0.240 0.000 1.297 131 F CB 0.243 39.037 39.000 -0.343 0.000 1.059 131 F HN -0.325 nan 8.300 nan 0.000 0.624 132 K N 1.845 122.251 120.400 0.010 0.000 3.163 132 K HA 0.310 4.619 4.320 -0.019 0.000 0.186 132 K C -2.168 174.494 176.600 0.103 0.000 1.111 132 K CA -1.961 54.374 56.287 0.081 0.000 0.918 132 K CB 0.195 32.779 32.500 0.139 0.000 1.059 132 K HN -0.049 nan 8.250 nan 0.000 0.558 133 P HA -0.183 nan 4.420 nan 0.000 0.220 133 P C 0.509 177.826 177.300 0.028 0.000 1.144 133 P CA 1.211 64.330 63.100 0.032 0.000 0.800 133 P CB 0.460 32.158 31.700 -0.003 0.000 0.772 134 E N -1.222 119.001 120.200 0.039 0.000 2.150 134 E HA -0.202 4.137 4.350 -0.019 0.000 0.193 134 E C 2.134 178.742 176.600 0.014 0.000 0.985 134 E CA 0.730 57.144 56.400 0.023 0.000 0.814 134 E CB -0.684 29.037 29.700 0.035 0.000 0.752 134 E HN 0.281 nan 8.360 nan 0.000 0.466 135 Y N 1.881 122.129 120.300 -0.088 0.000 2.097 135 Y HA -0.234 4.304 4.550 -0.019 0.000 0.282 135 Y C 1.928 177.721 175.900 -0.178 0.000 1.152 135 Y CA 1.475 59.472 58.100 -0.172 0.000 1.136 135 Y CB -0.359 37.892 38.460 -0.347 0.000 0.975 135 Y HN -0.071 nan 8.280 nan 0.000 0.498 136 L N -0.798 120.279 121.223 -0.245 0.000 2.081 136 L HA -0.302 4.027 4.340 -0.019 0.000 0.212 136 L C 2.319 179.040 176.870 -0.247 0.000 1.080 136 L CA 1.977 56.654 54.840 -0.272 0.000 0.754 136 L CB -1.138 40.884 42.059 -0.062 0.000 0.893 136 L HN 0.228 nan 8.230 nan 0.000 0.433 137 T N -1.035 113.421 114.554 -0.164 0.000 2.788 137 T HA -0.207 4.131 4.350 -0.019 0.000 0.268 137 T C 2.018 176.624 174.700 -0.156 0.000 1.044 137 T CA 1.178 63.205 62.100 -0.122 0.000 1.139 137 T CB -0.205 68.621 68.868 -0.071 0.000 0.867 137 T HN 0.274 nan 8.240 nan 0.000 0.454 138 R N 0.392 120.763 120.500 -0.215 0.000 2.152 138 R HA 0.027 4.356 4.340 -0.019 0.000 0.232 138 R C 1.464 177.613 176.300 -0.252 0.000 1.117 138 R CA 1.029 57.004 56.100 -0.208 0.000 0.981 138 R CB -0.057 30.116 30.300 -0.211 0.000 0.870 138 R HN 0.249 nan 8.270 nan 0.000 0.451 139 M N 0.400 119.779 119.600 -0.367 0.000 2.453 139 M HA 0.236 4.704 4.480 -0.019 0.000 0.239 139 M C 0.131 176.323 176.300 -0.179 0.000 1.151 139 M CA -0.221 54.895 55.300 -0.305 0.000 0.989 139 M CB 0.280 32.607 32.600 -0.455 0.000 1.548 139 M HN 0.031 nan 8.290 nan 0.000 0.479 140 A N 0.543 123.275 122.820 -0.146 0.000 2.546 140 A HA 0.400 4.709 4.320 -0.019 0.000 0.243 140 A C 1.489 179.034 177.584 -0.065 0.000 1.063 140 A CA 0.830 52.814 52.037 -0.090 0.000 0.757 140 A CB -0.554 18.403 19.000 -0.072 0.000 0.991 140 A HN 0.866 nan 8.150 nan 0.000 0.503 141 G N 1.303 110.075 108.800 -0.046 0.000 2.361 141 G HA2 -0.275 3.673 3.960 -0.019 0.000 0.294 141 G HA3 -0.275 3.673 3.960 -0.019 0.000 0.294 141 G C 0.233 175.113 174.900 -0.033 0.000 1.004 141 G CA 1.043 46.124 45.100 -0.031 0.000 0.870 141 G HN 0.895 nan 8.290 nan 0.000 0.510 142 K N 0.478 120.852 120.400 -0.044 0.000 2.297 142 K HA 0.621 4.929 4.320 -0.019 0.000 0.286 142 K C 0.834 177.421 176.600 -0.023 0.000 1.053 142 K CA 1.021 57.284 56.287 -0.040 0.000 0.940 142 K CB 0.755 33.218 32.500 -0.062 0.000 1.019 142 K HN 1.370 nan 8.250 nan 0.000 0.475 143 G N 0.000 108.791 108.800 -0.015 0.000 5.446 143 G HA2 0.000 3.949 3.960 -0.019 0.000 0.244 143 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 143 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925