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 2dxe_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETERTLVIIK PDAVVRGLIG EIISRFEKKG LKIVGMKMIW IDRELAEKHY DATA SEQUENCE EEHREKPFFK ALIDYITKTP VVVMVLEGRY AVEVVRKMAG ATDPKDAAPG DATA SEQUENCE TIRGDFGLEV SDAICNVIHA SDSKESAERE ISLFFKPEEL FEYPRAADWF DATA SEQUENCE YKKG 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.307 176.600 -0.488 0.000 1.382 6 E CA 0.000 56.069 56.400 -0.551 0.000 0.976 6 E CB 0.000 29.261 29.700 -0.732 0.000 0.812 7 T N 2.767 117.153 114.554 -0.280 0.000 2.834 7 T HA 0.197 4.546 4.350 -0.001 0.000 0.298 7 T C -0.136 174.467 174.700 -0.162 0.000 0.966 7 T CA 0.680 62.656 62.100 -0.207 0.000 1.141 7 T CB 0.642 69.420 68.868 -0.150 0.000 0.905 7 T HN 0.071 nan 8.240 nan 0.000 0.535 8 E N 2.352 122.469 120.200 -0.138 0.000 2.410 8 E HA 0.611 4.960 4.350 -0.001 0.000 0.269 8 E C -0.513 176.036 176.600 -0.084 0.000 0.937 8 E CA -1.179 55.166 56.400 -0.092 0.000 0.793 8 E CB 2.171 31.835 29.700 -0.059 0.000 1.314 8 E HN 0.365 nan 8.360 nan 0.000 0.447 9 R N 0.268 120.727 120.500 -0.069 0.000 2.670 9 R HA 0.567 4.906 4.340 -0.001 0.000 0.289 9 R C -0.909 175.353 176.300 -0.062 0.000 0.965 9 R CA -0.570 55.482 56.100 -0.080 0.000 0.899 9 R CB 2.315 32.564 30.300 -0.085 0.000 1.173 9 R HN 0.418 nan 8.270 nan 0.000 0.456 10 T N 1.821 116.326 114.554 -0.082 0.000 2.903 10 T HA 0.481 4.830 4.350 -0.001 0.000 0.299 10 T C -1.605 173.056 174.700 -0.065 0.000 1.093 10 T CA -0.682 61.383 62.100 -0.058 0.000 1.002 10 T CB 1.375 70.200 68.868 -0.073 0.000 1.127 10 T HN 0.328 nan 8.240 nan 0.000 0.488 11 L N 4.428 125.656 121.223 0.009 0.000 2.295 11 L HA 0.834 5.174 4.340 -0.001 0.000 0.285 11 L C -1.166 175.734 176.870 0.050 0.000 1.035 11 L CA -0.262 54.609 54.840 0.052 0.000 0.806 11 L CB 1.323 43.495 42.059 0.188 0.000 1.214 11 L HN 0.472 nan 8.230 nan 0.000 0.426 12 V N 6.299 126.211 119.914 -0.003 0.000 2.656 12 V HA 0.509 4.629 4.120 -0.001 0.000 0.307 12 V C -0.270 175.838 176.094 0.023 0.000 1.051 12 V CA -0.478 61.826 62.300 0.007 0.000 0.893 12 V CB 1.985 33.742 31.823 -0.111 0.000 0.999 12 V HN 0.601 nan 8.190 nan 0.000 0.426 13 I N 5.185 125.799 120.570 0.074 0.000 2.389 13 I HA 0.461 4.631 4.170 -0.001 0.000 0.288 13 I C -0.460 175.673 176.117 0.026 0.000 0.999 13 I CA -0.439 60.833 61.300 -0.047 0.000 1.129 13 I CB 1.902 39.799 38.000 -0.172 0.000 1.288 13 I HN 0.422 nan 8.210 nan 0.000 0.444 14 I N 7.126 127.697 120.570 0.001 0.000 2.308 14 I HA 0.147 4.316 4.170 -0.001 0.000 0.293 14 I C 0.541 176.639 176.117 -0.033 0.000 1.078 14 I CA -0.355 60.963 61.300 0.030 0.000 1.292 14 I CB 0.112 38.133 38.000 0.034 0.000 1.423 14 I HN 0.513 nan 8.210 nan 0.000 0.493 15 K N 7.281 127.672 120.400 -0.015 0.000 2.286 15 K HA 0.085 4.405 4.320 -0.001 0.000 0.256 15 K C -1.525 175.026 176.600 -0.082 0.000 0.999 15 K CA -1.141 55.088 56.287 -0.098 0.000 0.908 15 K CB 0.133 32.576 32.500 -0.095 0.000 0.981 15 K HN 0.211 nan 8.250 nan 0.000 0.500 16 P HA -0.249 nan 4.420 nan 0.000 0.216 16 P C 0.600 177.916 177.300 0.027 0.000 1.150 16 P CA 1.554 64.611 63.100 -0.072 0.000 0.843 16 P CB 0.046 31.712 31.700 -0.057 0.000 0.787 17 D N -0.339 120.155 120.400 0.156 0.000 2.144 17 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 17 D C 1.797 178.123 176.300 0.044 0.000 0.984 17 D CA 1.673 55.748 54.000 0.125 0.000 0.834 17 D CB -1.096 39.813 40.800 0.182 0.000 0.955 17 D HN 0.133 nan 8.370 nan 0.000 0.465 18 A N 0.982 123.826 122.820 0.039 0.000 1.898 18 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 18 A C 2.656 180.210 177.584 -0.050 0.000 1.181 18 A CA 1.364 53.394 52.037 -0.011 0.000 0.620 18 A CB -0.767 18.243 19.000 0.017 0.000 0.819 18 A HN 0.176 nan 8.150 nan 0.000 0.442 19 V N -0.345 119.536 119.914 -0.054 0.000 2.295 19 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 19 V C 2.569 178.614 176.094 -0.080 0.000 1.049 19 V CA 2.020 64.272 62.300 -0.081 0.000 1.024 19 V CB -0.794 30.957 31.823 -0.120 0.000 0.648 19 V HN 0.356 nan 8.190 nan 0.000 0.447 20 V N -0.081 119.792 119.914 -0.069 0.000 2.407 20 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 20 V C 2.393 178.455 176.094 -0.053 0.000 1.055 20 V CA 1.954 64.219 62.300 -0.058 0.000 1.049 20 V CB -0.794 31.008 31.823 -0.036 0.000 0.662 20 V HN 0.485 nan 8.190 nan 0.000 0.455 21 R N -0.035 120.431 120.500 -0.056 0.000 2.313 21 R HA 0.202 4.541 4.340 -0.001 0.000 0.199 21 R C 1.466 177.709 176.300 -0.096 0.000 0.958 21 R CA 0.615 56.673 56.100 -0.071 0.000 1.047 21 R CB -0.062 30.193 30.300 -0.076 0.000 0.955 21 R HN 0.572 nan 8.270 nan 0.000 0.481 22 G N 1.319 110.064 108.800 -0.092 0.000 2.256 22 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.272 22 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.272 22 G C 0.291 175.111 174.900 -0.134 0.000 1.076 22 G CA -0.121 44.921 45.100 -0.096 0.000 0.882 22 G HN 0.315 nan 8.290 nan 0.000 0.497 23 L N -0.643 120.484 121.223 -0.160 0.000 2.728 23 L HA 0.360 4.699 4.340 -0.001 0.000 0.238 23 L C 2.578 179.364 176.870 -0.141 0.000 1.143 23 L CA -0.408 54.288 54.840 -0.239 0.000 0.937 23 L CB -0.113 41.719 42.059 -0.379 0.000 1.225 23 L HN 0.356 nan 8.230 nan 0.000 0.507 24 I N 0.732 121.254 120.570 -0.080 0.000 2.118 24 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 24 I C 2.615 178.726 176.117 -0.010 0.000 1.070 24 I CA 1.890 63.173 61.300 -0.029 0.000 1.327 24 I CB -0.634 37.352 38.000 -0.023 0.000 1.034 24 I HN 0.359 nan 8.210 nan 0.000 0.405 25 G N 0.247 109.031 108.800 -0.027 0.000 2.421 25 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 25 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 25 G C 1.512 176.407 174.900 -0.008 0.000 1.171 25 G CA 0.693 45.787 45.100 -0.010 0.000 0.775 25 G HN 0.436 nan 8.290 nan 0.000 0.543 26 E N 0.001 120.178 120.200 -0.038 0.000 2.110 26 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 26 E C 2.493 179.118 176.600 0.043 0.000 0.988 26 E CA 0.648 57.047 56.400 -0.002 0.000 0.804 26 E CB -0.140 29.519 29.700 -0.068 0.000 0.745 26 E HN 0.506 nan 8.360 nan 0.000 0.458 27 I N 0.852 121.442 120.570 0.033 0.000 2.202 27 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 27 I C 2.373 178.424 176.117 -0.111 0.000 1.091 27 I CA 0.994 62.291 61.300 -0.006 0.000 1.368 27 I CB -0.212 37.837 38.000 0.082 0.000 1.058 27 I HN 0.094 nan 8.210 nan 0.000 0.410 28 I N 0.211 120.813 120.570 0.054 0.000 2.208 28 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 28 I C 2.644 178.808 176.117 0.079 0.000 1.097 28 I CA 1.339 62.732 61.300 0.155 0.000 1.363 28 I CB -0.357 37.722 38.000 0.132 0.000 1.051 28 I HN 0.162 nan 8.210 nan 0.000 0.413 29 S N 0.345 116.055 115.700 0.017 0.000 2.383 29 S HA -0.181 4.288 4.470 -0.001 0.000 0.229 29 S C 2.018 176.595 174.600 -0.039 0.000 1.030 29 S CA 1.223 59.427 58.200 0.007 0.000 1.002 29 S CB -0.287 62.916 63.200 0.005 0.000 0.829 29 S HN 0.378 nan 8.310 nan 0.000 0.467 30 R N -0.140 120.267 120.500 -0.154 0.000 2.096 30 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 30 R C 1.865 178.054 176.300 -0.186 0.000 1.127 30 R CA 1.360 57.318 56.100 -0.236 0.000 0.968 30 R CB -0.450 29.603 30.300 -0.410 0.000 0.861 30 R HN 0.393 nan 8.270 nan 0.000 0.440 31 F N 1.149 121.113 119.950 0.023 0.000 2.163 31 F HA -0.057 4.472 4.527 0.003 0.000 0.297 31 F C 2.245 178.049 175.800 0.007 0.000 1.094 31 F CA 0.920 58.927 58.000 0.012 0.000 1.290 31 F CB -0.620 38.390 39.000 0.017 0.000 1.017 31 F HN 0.002 nan 8.300 nan 0.000 0.483 32 E N 0.052 120.363 120.200 0.185 0.000 2.077 32 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 32 E C 2.042 178.682 176.600 0.066 0.000 0.989 32 E CA 1.242 57.710 56.400 0.112 0.000 0.800 32 E CB -0.160 29.596 29.700 0.093 0.000 0.746 32 E HN 0.054 nan 8.360 nan 0.000 0.452 33 K N 1.649 122.074 120.400 0.042 0.000 2.211 33 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 33 K C 1.830 178.439 176.600 0.014 0.000 1.050 33 K CA 1.180 57.477 56.287 0.017 0.000 0.945 33 K CB 0.021 32.519 32.500 -0.003 0.000 0.732 33 K HN -0.165 nan 8.250 nan 0.000 0.451 34 K N -0.986 119.433 120.400 0.032 0.000 2.288 34 K HA 0.020 4.340 4.320 -0.001 0.000 0.201 34 K C 0.888 177.494 176.600 0.009 0.000 1.048 34 K CA 1.330 57.635 56.287 0.030 0.000 0.956 34 K CB -0.002 32.544 32.500 0.076 0.000 0.746 34 K HN 0.307 nan 8.250 nan 0.000 0.461 35 G N -0.689 108.119 108.800 0.014 0.000 2.192 35 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.193 35 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.193 35 G C -0.214 174.666 174.900 -0.033 0.000 0.999 35 G CA 0.051 45.135 45.100 -0.027 0.000 0.659 35 G HN 0.164 nan 8.290 nan 0.000 0.503 36 L N 0.893 122.124 121.223 0.013 0.000 2.439 36 L HA 0.438 4.777 4.340 -0.001 0.000 0.269 36 L C 0.859 177.727 176.870 -0.003 0.000 1.179 36 L CA -0.064 54.773 54.840 -0.005 0.000 0.828 36 L CB 0.935 43.009 42.059 0.026 0.000 1.106 36 L HN 0.157 nan 8.230 nan 0.000 0.467 37 K N 3.370 123.740 120.400 -0.049 0.000 2.206 37 K HA 0.463 4.783 4.320 -0.001 0.000 0.264 37 K C -0.772 175.823 176.600 -0.009 0.000 0.967 37 K CA -0.599 55.662 56.287 -0.044 0.000 0.844 37 K CB 0.954 33.360 32.500 -0.156 0.000 1.099 37 K HN 0.466 nan 8.250 nan 0.000 0.441 38 I N 6.092 126.714 120.570 0.087 0.000 2.347 38 I HA -0.003 4.166 4.170 -0.001 0.000 0.294 38 I C 1.179 177.414 176.117 0.196 0.000 1.090 38 I CA -0.360 61.001 61.300 0.101 0.000 1.314 38 I CB 1.061 39.142 38.000 0.134 0.000 1.423 38 I HN 0.527 nan 8.210 nan 0.000 0.503 39 V N 2.728 122.697 119.914 0.092 0.000 3.660 39 V HA 0.534 4.653 4.120 -0.001 0.000 0.276 39 V C 0.682 176.830 176.094 0.091 0.000 1.317 39 V CA 0.213 62.615 62.300 0.171 0.000 1.097 39 V CB -0.058 31.777 31.823 0.021 0.000 0.863 39 V HN 0.743 nan 8.190 nan 0.000 0.438 40 G N 0.077 108.850 108.800 -0.045 0.000 2.755 40 G HA2 0.664 4.623 3.960 -0.001 0.000 0.297 40 G HA3 0.664 4.623 3.960 -0.001 0.000 0.297 40 G C -1.536 173.348 174.900 -0.027 0.000 1.441 40 G CA -0.426 44.574 45.100 -0.167 0.000 0.964 40 G HN 0.391 nan 8.290 nan 0.000 0.540 41 M N 1.581 121.350 119.600 0.280 0.000 2.484 41 M HA 0.565 5.045 4.480 -0.001 0.000 0.292 41 M C -2.143 174.340 176.300 0.305 0.000 1.123 41 M CA -0.730 54.764 55.300 0.322 0.000 0.910 41 M CB 2.111 34.814 32.600 0.172 0.000 1.782 41 M HN 0.797 nan 8.290 nan 0.000 0.512 42 K N 3.667 124.193 120.400 0.210 0.000 2.598 42 K HA 0.475 4.795 4.320 -0.001 0.000 0.271 42 K C -1.913 174.691 176.600 0.006 0.000 0.947 42 K CA -1.027 55.311 56.287 0.085 0.000 0.854 42 K CB 2.132 34.654 32.500 0.038 0.000 1.401 42 K HN 0.807 nan 8.250 nan 0.000 0.415 43 M N 4.673 124.270 119.600 -0.005 0.000 2.144 43 M HA 0.476 4.955 4.480 -0.001 0.000 0.356 43 M C -0.954 175.327 176.300 -0.032 0.000 1.217 43 M CA -0.542 54.736 55.300 -0.037 0.000 1.087 43 M CB 0.502 33.081 32.600 -0.035 0.000 1.609 43 M HN 0.755 nan 8.290 nan 0.000 0.467 44 I N 1.307 121.849 120.570 -0.047 0.000 3.174 44 I HA 0.631 4.800 4.170 -0.001 0.000 0.313 44 I C -1.981 174.175 176.117 0.067 0.000 1.155 44 I CA -0.826 60.483 61.300 0.016 0.000 0.977 44 I CB 2.089 40.090 38.000 0.000 0.000 1.248 44 I HN 0.803 nan 8.210 nan 0.000 0.453 45 W N 4.757 126.039 121.300 -0.031 0.000 2.393 45 W HA 0.589 5.247 4.660 -0.003 0.000 0.315 45 W C -1.042 175.469 176.519 -0.013 0.000 1.009 45 W CA -1.581 55.749 57.345 -0.024 0.000 1.313 45 W CB 1.110 30.559 29.460 -0.017 0.000 1.269 45 W HN 0.405 nan 8.180 nan 0.000 0.420 46 I N 5.939 126.722 120.570 0.355 0.000 2.556 46 I HA -0.089 4.081 4.170 -0.001 0.000 0.284 46 I C 0.742 176.976 176.117 0.195 0.000 1.114 46 I CA 0.378 61.814 61.300 0.227 0.000 1.418 46 I CB 0.461 38.563 38.000 0.171 0.000 1.394 46 I HN 0.358 nan 8.210 nan 0.000 0.552 47 D N 5.116 125.571 120.400 0.091 0.000 2.388 47 D HA 0.263 4.903 4.640 -0.001 0.000 0.254 47 D C 0.850 177.176 176.300 0.044 0.000 1.111 47 D CA -0.745 53.273 54.000 0.029 0.000 0.993 47 D CB 0.762 41.553 40.800 -0.016 0.000 1.118 47 D HN 0.314 nan 8.370 nan 0.000 0.502 48 R N -0.175 120.341 120.500 0.026 0.000 2.091 48 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 48 R C 1.929 178.257 176.300 0.047 0.000 1.136 48 R CA 1.613 57.734 56.100 0.035 0.000 0.959 48 R CB -0.361 29.952 30.300 0.022 0.000 0.856 48 R HN 0.723 nan 8.270 nan 0.000 0.437 49 E N 0.919 121.137 120.200 0.031 0.000 2.058 49 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 49 E C 1.947 178.563 176.600 0.026 0.000 0.997 49 E CA 1.165 57.583 56.400 0.030 0.000 0.801 49 E CB -0.023 29.681 29.700 0.007 0.000 0.746 49 E HN 0.132 nan 8.360 nan 0.000 0.450 50 L N 0.724 121.949 121.223 0.004 0.000 2.093 50 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 50 L C 2.233 179.116 176.870 0.021 0.000 1.085 50 L CA 2.081 56.897 54.840 -0.039 0.000 0.755 50 L CB -0.711 41.308 42.059 -0.066 0.000 0.904 50 L HN 0.199 nan 8.230 nan 0.000 0.435 51 A N -0.655 122.215 122.820 0.084 0.000 1.902 51 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 51 A C 2.136 179.851 177.584 0.218 0.000 1.181 51 A CA 1.824 53.952 52.037 0.152 0.000 0.623 51 A CB -0.607 18.478 19.000 0.142 0.000 0.818 51 A HN 0.619 nan 8.150 nan 0.000 0.443 52 E N -0.191 120.125 120.200 0.193 0.000 2.204 52 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 52 E C 1.923 178.684 176.600 0.269 0.000 0.989 52 E CA 0.998 57.596 56.400 0.330 0.000 0.824 52 E CB -0.120 29.779 29.700 0.332 0.000 0.756 52 E HN 0.596 nan 8.360 nan 0.000 0.477 53 K N 0.113 120.595 120.400 0.137 0.000 2.062 53 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 53 K C 2.170 178.804 176.600 0.056 0.000 1.051 53 K CA 1.153 57.478 56.287 0.062 0.000 0.941 53 K CB -0.226 32.264 32.500 -0.017 0.000 0.719 53 K HN 0.131 nan 8.250 nan 0.000 0.440 54 H N -0.192 118.843 119.070 -0.059 0.000 2.319 54 H HA -0.147 4.407 4.556 -0.003 0.000 0.299 54 H C 0.501 175.766 175.328 -0.105 0.000 1.092 54 H CA 1.682 57.644 56.048 -0.144 0.000 1.302 54 H CB 0.028 29.653 29.762 -0.228 0.000 1.373 54 H HN 0.123 nan 8.280 nan 0.000 0.497 55 Y N 1.402 121.771 120.300 0.115 0.000 2.746 55 Y HA 0.128 4.680 4.550 0.003 0.000 0.312 55 Y C 1.518 177.546 175.900 0.214 0.000 1.117 55 Y CA 0.006 58.213 58.100 0.178 0.000 1.324 55 Y CB -0.437 38.276 38.460 0.422 0.000 1.173 55 Y HN 0.559 nan 8.280 nan 0.000 0.529 56 E N 0.152 120.464 120.200 0.187 0.000 2.171 56 E HA -0.318 4.032 4.350 -0.001 0.000 0.197 56 E C 1.438 177.998 176.600 -0.067 0.000 0.997 56 E CA 1.820 58.257 56.400 0.062 0.000 0.810 56 E CB -0.406 29.298 29.700 0.006 0.000 0.738 56 E HN 0.738 nan 8.360 nan 0.000 0.467 57 E N 0.674 120.797 120.200 -0.130 0.000 2.265 57 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 57 E C 1.229 177.657 176.600 -0.287 0.000 0.996 57 E CA 1.127 57.379 56.400 -0.246 0.000 0.832 57 E CB -0.271 29.229 29.700 -0.334 0.000 0.756 57 E HN 0.495 nan 8.360 nan 0.000 0.491 58 H N 0.178 119.267 119.070 0.031 0.000 2.549 58 H HA 0.207 4.763 4.556 0.000 0.000 0.279 58 H C 1.637 176.700 175.328 -0.442 0.000 1.018 58 H CA 0.260 56.269 56.048 -0.064 0.000 1.175 58 H CB 0.140 30.006 29.762 0.172 0.000 1.485 58 H HN 0.215 nan 8.280 nan 0.000 0.543 59 R N 1.676 121.750 120.500 -0.709 0.000 2.133 59 R HA -0.148 4.192 4.340 -0.001 0.000 0.247 59 R C 0.783 176.625 176.300 -0.764 0.000 1.151 59 R CA 1.571 56.845 56.100 -1.376 0.000 0.971 59 R CB 0.142 29.971 30.300 -0.785 0.000 0.866 59 R HN 0.310 nan 8.270 nan 0.000 0.447 60 E N -0.211 119.747 120.200 -0.404 0.000 2.451 60 E HA 0.072 4.422 4.350 -0.001 0.000 0.194 60 E C -0.591 175.888 176.600 -0.202 0.000 1.027 60 E CA -0.097 56.156 56.400 -0.244 0.000 0.914 60 E CB 0.673 30.275 29.700 -0.162 0.000 1.054 60 E HN 0.250 nan 8.360 nan 0.000 0.461 61 K N 1.436 121.663 120.400 -0.287 0.000 2.110 61 K HA 0.169 4.489 4.320 -0.001 0.000 0.263 61 K C -1.652 174.748 176.600 -0.333 0.000 0.975 61 K CA -1.830 54.236 56.287 -0.370 0.000 0.895 61 K CB 1.189 33.242 32.500 -0.744 0.000 1.060 61 K HN -0.160 nan 8.250 nan 0.000 0.448 62 P HA -0.163 nan 4.420 nan 0.000 0.221 62 P C 0.609 177.921 177.300 0.020 0.000 1.145 62 P CA 1.343 64.418 63.100 -0.041 0.000 0.795 62 P CB 0.000 31.724 31.700 0.040 0.000 0.775 63 F N -4.118 115.873 119.950 0.069 0.000 2.693 63 F HA 0.327 4.853 4.527 -0.002 0.000 0.303 63 F C 1.735 177.582 175.800 0.077 0.000 1.097 63 F CA -1.193 56.831 58.000 0.040 0.000 1.330 63 F CB -1.381 37.607 39.000 -0.019 0.000 1.067 63 F HN -0.298 nan 8.300 nan 0.000 0.565 64 F N 2.314 122.105 119.950 -0.266 0.000 2.043 64 F HA -0.160 4.365 4.527 -0.002 0.000 0.297 64 F C 2.594 178.417 175.800 0.039 0.000 1.121 64 F CA 2.249 60.178 58.000 -0.118 0.000 1.199 64 F CB -0.491 38.428 39.000 -0.136 0.000 0.968 64 F HN 0.078 nan 8.300 nan 0.000 0.478 65 K N 0.071 120.485 120.400 0.024 0.000 2.044 65 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 65 K C 2.191 178.769 176.600 -0.037 0.000 1.049 65 K CA 1.459 57.717 56.287 -0.049 0.000 0.927 65 K CB -0.514 32.014 32.500 0.048 0.000 0.713 65 K HN 0.336 nan 8.250 nan 0.000 0.443 66 A N 1.110 123.953 122.820 0.039 0.000 1.933 66 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 66 A C 2.011 179.646 177.584 0.085 0.000 1.175 66 A CA 1.272 53.347 52.037 0.063 0.000 0.628 66 A CB -0.514 18.534 19.000 0.079 0.000 0.814 66 A HN 0.406 nan 8.150 nan 0.000 0.444 67 L N -0.233 121.036 121.223 0.077 0.000 2.056 67 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 67 L C 2.019 178.915 176.870 0.045 0.000 1.078 67 L CA 1.579 56.471 54.840 0.086 0.000 0.749 67 L CB -0.368 41.696 42.059 0.007 0.000 0.901 67 L HN 0.312 nan 8.230 nan 0.000 0.433 68 I N -0.189 120.314 120.570 -0.112 0.000 2.252 68 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 68 I C 2.119 178.256 176.117 0.034 0.000 1.102 68 I CA 1.082 62.336 61.300 -0.077 0.000 1.385 68 I CB -1.480 36.366 38.000 -0.258 0.000 1.064 68 I HN 0.293 nan 8.210 nan 0.000 0.414 69 D N 0.154 120.581 120.400 0.046 0.000 2.123 69 D HA -0.244 4.396 4.640 -0.001 0.000 0.196 69 D C 2.079 178.481 176.300 0.171 0.000 0.992 69 D CA 1.260 55.317 54.000 0.095 0.000 0.833 69 D CB -0.480 40.369 40.800 0.083 0.000 0.954 69 D HN 0.333 nan 8.370 nan 0.000 0.455 70 Y N 1.393 121.716 120.300 0.039 0.000 2.089 70 Y HA -0.182 4.369 4.550 0.001 0.000 0.282 70 Y C 2.148 178.095 175.900 0.078 0.000 1.139 70 Y CA 0.884 59.013 58.100 0.048 0.000 1.123 70 Y CB -0.827 37.649 38.460 0.028 0.000 0.980 70 Y HN -0.106 nan 8.280 nan 0.000 0.493 71 I N 0.529 121.030 120.570 -0.115 0.000 2.756 71 I HA -0.174 3.996 4.170 -0.001 0.000 0.262 71 I C 1.942 178.045 176.117 -0.023 0.000 1.225 71 I CA 2.073 63.260 61.300 -0.188 0.000 1.472 71 I CB -0.568 37.461 38.000 0.048 0.000 1.094 71 I HN 0.542 nan 8.210 nan 0.000 0.454 72 T N -3.998 110.611 114.554 0.092 0.000 3.092 72 T HA 0.096 4.445 4.350 -0.001 0.000 0.258 72 T C 1.727 176.635 174.700 0.347 0.000 1.031 72 T CA -0.142 62.092 62.100 0.222 0.000 0.925 72 T CB -0.197 68.782 68.868 0.186 0.000 1.036 72 T HN 0.225 nan 8.240 nan 0.000 0.544 73 K N 1.863 122.387 120.400 0.206 0.000 2.063 73 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 73 K C 0.971 177.698 176.600 0.211 0.000 1.048 73 K CA 1.622 58.041 56.287 0.220 0.000 0.928 73 K CB -0.041 32.557 32.500 0.163 0.000 0.713 73 K HN 0.648 nan 8.250 nan 0.000 0.442 74 T N -3.338 111.142 114.554 -0.124 0.000 2.754 74 T HA 0.414 4.764 4.350 -0.001 0.000 0.296 74 T C -2.970 171.033 174.700 -1.163 0.000 1.205 74 T CA -2.019 59.641 62.100 -0.733 0.000 1.009 74 T CB 1.888 70.491 68.868 -0.443 0.000 1.368 74 T HN -0.258 nan 8.240 nan 0.000 0.509 75 P HA 0.414 nan 4.420 nan 0.000 0.270 75 P C -0.515 176.525 177.300 -0.432 0.000 1.223 75 P CA -0.401 62.201 63.100 -0.830 0.000 0.785 75 P CB 0.516 31.873 31.700 -0.571 0.000 0.923 76 V N -1.308 118.441 119.914 -0.276 0.000 3.158 76 V HA 0.676 4.796 4.120 -0.001 0.000 0.311 76 V C -0.859 175.143 176.094 -0.154 0.000 1.181 76 V CA -0.987 61.191 62.300 -0.203 0.000 1.054 76 V CB 2.114 33.812 31.823 -0.209 0.000 1.085 76 V HN 0.119 nan 8.190 nan 0.000 0.446 77 V N 2.138 121.981 119.914 -0.119 0.000 2.378 77 V HA 0.563 4.682 4.120 -0.001 0.000 0.288 77 V C -0.051 175.992 176.094 -0.084 0.000 1.016 77 V CA -0.293 61.963 62.300 -0.073 0.000 0.840 77 V CB 1.437 33.248 31.823 -0.021 0.000 0.994 77 V HN 1.014 nan 8.190 nan 0.000 0.431 78 V N 4.444 124.297 119.914 -0.102 0.000 2.481 78 V HA 0.845 4.965 4.120 -0.001 0.000 0.286 78 V C -0.315 175.888 176.094 0.181 0.000 1.042 78 V CA -0.519 61.720 62.300 -0.102 0.000 0.928 78 V CB 1.367 32.971 31.823 -0.365 0.000 0.986 78 V HN 0.974 nan 8.190 nan 0.000 0.462 79 M N 3.417 123.103 119.600 0.142 0.000 2.520 79 M HA 0.847 5.327 4.480 -0.001 0.000 0.283 79 M C -1.953 174.298 176.300 -0.081 0.000 1.237 79 M CA -0.765 54.587 55.300 0.087 0.000 0.885 79 M CB 2.333 34.961 32.600 0.046 0.000 1.727 79 M HN 0.338 nan 8.290 nan 0.000 0.468 80 V N 3.264 123.035 119.914 -0.239 0.000 2.417 80 V HA 0.555 4.675 4.120 -0.001 0.000 0.291 80 V C -0.443 175.535 176.094 -0.192 0.000 1.024 80 V CA -0.544 61.597 62.300 -0.265 0.000 0.861 80 V CB 1.585 33.149 31.823 -0.431 0.000 0.985 80 V HN 0.748 nan 8.190 nan 0.000 0.436 81 L N 4.334 125.440 121.223 -0.195 0.000 2.317 81 L HA 0.658 4.998 4.340 -0.001 0.000 0.281 81 L C -0.089 176.691 176.870 -0.150 0.000 1.024 81 L CA -0.314 54.412 54.840 -0.191 0.000 0.810 81 L CB 1.930 43.798 42.059 -0.317 0.000 1.240 81 L HN 0.663 nan 8.230 nan 0.000 0.427 82 E N 1.593 121.718 120.200 -0.125 0.000 2.222 82 E HA 0.768 5.117 4.350 -0.001 0.000 0.267 82 E C -0.686 175.845 176.600 -0.116 0.000 0.884 82 E CA -0.526 55.803 56.400 -0.118 0.000 0.764 82 E CB 2.300 31.929 29.700 -0.119 0.000 1.169 82 E HN 0.745 nan 8.360 nan 0.000 0.413 83 G N 2.391 111.121 108.800 -0.117 0.000 2.316 83 G HA2 0.054 4.013 3.960 -0.001 0.000 0.296 83 G HA3 0.054 4.013 3.960 -0.001 0.000 0.296 83 G C -1.394 173.427 174.900 -0.131 0.000 1.399 83 G CA -1.109 43.917 45.100 -0.124 0.000 0.833 83 G HN 0.583 nan 8.290 nan 0.000 0.565 84 R N 0.031 120.442 120.500 -0.148 0.000 2.488 84 R HA 0.163 4.502 4.340 -0.001 0.000 0.317 84 R C -0.097 176.163 176.300 -0.066 0.000 0.941 84 R CA 0.243 56.232 56.100 -0.186 0.000 1.076 84 R CB -0.482 29.737 30.300 -0.134 0.000 0.917 84 R HN 0.883 nan 8.270 nan 0.000 0.407 85 Y N 1.388 121.658 120.300 -0.050 0.000 3.225 85 Y HA -0.351 4.199 4.550 0.001 0.000 0.211 85 Y C 1.417 177.292 175.900 -0.042 0.000 1.223 85 Y CA 0.723 58.800 58.100 -0.039 0.000 1.284 85 Y CB -2.190 36.252 38.460 -0.031 0.000 1.367 85 Y HN 0.829 nan 8.280 nan 0.000 0.566 86 A N -0.808 122.032 122.820 0.033 0.000 1.927 86 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 86 A C 2.155 179.740 177.584 0.001 0.000 1.185 86 A CA 2.342 54.375 52.037 -0.006 0.000 0.639 86 A CB -0.781 18.181 19.000 -0.064 0.000 0.820 86 A HN 0.409 nan 8.150 nan 0.000 0.451 87 V N 1.102 121.028 119.914 0.020 0.000 2.220 87 V HA -0.341 3.778 4.120 -0.001 0.000 0.246 87 V C 2.651 178.758 176.094 0.022 0.000 1.049 87 V CA 2.493 64.801 62.300 0.014 0.000 1.003 87 V CB -1.114 30.726 31.823 0.029 0.000 0.634 87 V HN 0.928 nan 8.190 nan 0.000 0.444 88 E N 0.224 120.450 120.200 0.044 0.000 2.110 88 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 88 E C 2.118 178.731 176.600 0.023 0.000 0.988 88 E CA 1.694 58.107 56.400 0.022 0.000 0.804 88 E CB -0.480 29.219 29.700 -0.003 0.000 0.745 88 E HN 0.396 nan 8.360 nan 0.000 0.458 89 V N 1.507 121.447 119.914 0.042 0.000 2.295 89 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 89 V C 2.492 178.623 176.094 0.061 0.000 1.049 89 V CA 1.527 63.855 62.300 0.047 0.000 1.024 89 V CB -0.162 31.697 31.823 0.060 0.000 0.648 89 V HN 0.216 nan 8.190 nan 0.000 0.447 90 V N -0.254 119.689 119.914 0.049 0.000 2.427 90 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 90 V C 2.675 178.816 176.094 0.078 0.000 1.051 90 V CA 1.582 63.930 62.300 0.081 0.000 1.048 90 V CB -0.774 31.015 31.823 -0.056 0.000 0.666 90 V HN 0.434 nan 8.190 nan 0.000 0.456 91 R N 0.333 120.852 120.500 0.032 0.000 2.096 91 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 91 R C 2.296 178.613 176.300 0.029 0.000 1.127 91 R CA 1.438 57.551 56.100 0.022 0.000 0.968 91 R CB -0.513 29.792 30.300 0.009 0.000 0.861 91 R HN 0.497 nan 8.270 nan 0.000 0.440 92 K N 0.498 120.914 120.400 0.028 0.000 2.057 92 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 92 K C 2.178 178.789 176.600 0.020 0.000 1.050 92 K CA 1.202 57.499 56.287 0.016 0.000 0.935 92 K CB 0.025 32.531 32.500 0.010 0.000 0.715 92 K HN 0.052 nan 8.250 nan 0.000 0.439 93 M N 0.070 119.700 119.600 0.051 0.000 2.229 93 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 93 M C 2.277 178.591 176.300 0.025 0.000 1.063 93 M CA 1.447 56.773 55.300 0.043 0.000 1.114 93 M CB -0.167 32.508 32.600 0.126 0.000 1.387 93 M HN 0.259 nan 8.290 nan 0.000 0.420 94 A N 0.293 123.152 122.820 0.066 0.000 1.873 94 A HA 0.298 4.617 4.320 -0.001 0.000 0.215 94 A C 1.397 178.987 177.584 0.011 0.000 1.186 94 A CA 1.492 53.562 52.037 0.055 0.000 0.616 94 A CB -0.978 18.066 19.000 0.074 0.000 0.823 94 A HN 0.578 nan 8.150 nan 0.000 0.442 95 G N -2.574 106.230 108.800 0.006 0.000 2.710 95 G HA2 0.388 4.348 3.960 -0.001 0.000 0.668 95 G HA3 0.388 4.348 3.960 -0.001 0.000 0.668 95 G C 0.144 175.045 174.900 0.001 0.000 1.320 95 G CA -0.366 44.729 45.100 -0.008 0.000 0.860 95 G HN 1.778 nan 8.290 nan 0.000 0.538 96 A N -0.400 122.416 122.820 -0.006 0.000 2.561 96 A HA 0.510 4.829 4.320 -0.001 0.000 0.234 96 A C 1.884 179.468 177.584 -0.000 0.000 1.055 96 A CA 1.692 53.727 52.037 -0.004 0.000 0.756 96 A CB -0.158 18.835 19.000 -0.012 0.000 0.986 96 A HN 1.842 nan 8.150 nan 0.000 0.505 97 T N 0.847 115.401 114.554 -0.000 0.000 2.665 97 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 97 T C 0.819 175.504 174.700 -0.026 0.000 1.035 97 T CA 1.930 64.027 62.100 -0.005 0.000 1.151 97 T CB -0.247 68.607 68.868 -0.023 0.000 0.862 97 T HN 0.799 nan 8.240 nan 0.000 0.438 98 D N 1.306 121.683 120.400 -0.039 0.000 2.313 98 D HA 0.170 4.810 4.640 -0.001 0.000 0.239 98 D C -1.924 174.358 176.300 -0.030 0.000 1.142 98 D CA -2.540 51.431 54.000 -0.049 0.000 0.847 98 D CB 1.685 42.452 40.800 -0.056 0.000 1.082 98 D HN -0.012 nan 8.370 nan 0.000 0.480 99 P HA -0.187 nan 4.420 nan 0.000 0.218 99 P C 1.141 178.430 177.300 -0.018 0.000 1.146 99 P CA 1.581 64.674 63.100 -0.012 0.000 0.813 99 P CB 0.085 31.786 31.700 0.001 0.000 0.778 100 K N -0.832 119.555 120.400 -0.023 0.000 2.283 100 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 100 K C 0.888 177.475 176.600 -0.022 0.000 1.048 100 K CA 1.518 57.792 56.287 -0.021 0.000 0.948 100 K CB -0.503 31.983 32.500 -0.023 0.000 0.742 100 K HN 0.079 nan 8.250 nan 0.000 0.458 101 D N 1.085 121.471 120.400 -0.023 0.000 2.360 101 D HA 0.099 4.739 4.640 -0.001 0.000 0.210 101 D C 0.167 176.453 176.300 -0.022 0.000 1.047 101 D CA 0.247 54.234 54.000 -0.021 0.000 0.854 101 D CB 0.437 41.224 40.800 -0.020 0.000 0.936 101 D HN 0.364 nan 8.370 nan 0.000 0.514 102 A N 1.060 123.866 122.820 -0.025 0.000 2.440 102 A HA 0.521 4.841 4.320 -0.001 0.000 0.251 102 A C 0.524 178.085 177.584 -0.038 0.000 1.089 102 A CA -0.300 51.719 52.037 -0.030 0.000 0.779 102 A CB 0.399 19.379 19.000 -0.032 0.000 1.022 102 A HN 0.142 nan 8.150 nan 0.000 0.492 103 A N 4.264 127.060 122.820 -0.040 0.000 2.462 103 A HA 0.552 4.872 4.320 -0.001 0.000 0.243 103 A C -2.327 175.220 177.584 -0.062 0.000 1.076 103 A CA -1.182 50.829 52.037 -0.044 0.000 0.773 103 A CB -0.509 18.468 19.000 -0.039 0.000 1.010 103 A HN 0.633 nan 8.150 nan 0.000 0.493 104 P HA 0.293 nan 4.420 nan 0.000 0.266 104 P C 1.093 178.340 177.300 -0.087 0.000 1.195 104 P CA 1.781 64.836 63.100 -0.074 0.000 0.768 104 P CB 0.812 32.480 31.700 -0.054 0.000 0.838 105 G N 1.245 109.970 108.800 -0.124 0.000 2.313 105 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 105 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 105 G C 0.387 175.190 174.900 -0.161 0.000 1.023 105 G CA 0.208 45.232 45.100 -0.127 0.000 0.626 105 G HN 0.794 nan 8.290 nan 0.000 0.503 106 T N -0.437 114.025 114.554 -0.153 0.000 2.849 106 T HA 0.702 5.052 4.350 -0.001 0.000 0.284 106 T C 1.757 176.303 174.700 -0.256 0.000 1.004 106 T CA -0.048 61.959 62.100 -0.154 0.000 1.021 106 T CB 1.556 70.369 68.868 -0.093 0.000 1.013 106 T HN 0.256 nan 8.240 nan 0.000 0.527 107 I N 0.493 120.922 120.570 -0.235 0.000 2.142 107 I HA -0.151 4.018 4.170 -0.001 0.000 0.240 107 I C 3.090 179.068 176.117 -0.232 0.000 1.078 107 I CA 1.366 62.477 61.300 -0.316 0.000 1.343 107 I CB -0.338 37.590 38.000 -0.119 0.000 1.046 107 I HN 0.668 nan 8.210 nan 0.000 0.405 108 R N 0.569 121.020 120.500 -0.082 0.000 2.115 108 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 108 R C 2.410 178.676 176.300 -0.057 0.000 1.111 108 R CA 1.255 57.343 56.100 -0.019 0.000 0.976 108 R CB -0.610 29.696 30.300 0.009 0.000 0.870 108 R HN 0.456 nan 8.270 nan 0.000 0.445 109 G N 0.966 109.703 108.800 -0.105 0.000 2.418 109 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 109 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 109 G C 0.857 175.682 174.900 -0.125 0.000 1.158 109 G CA 0.896 45.936 45.100 -0.099 0.000 0.771 109 G HN 0.212 nan 8.290 nan 0.000 0.545 110 D N -0.305 119.939 120.400 -0.261 0.000 2.240 110 D HA 0.074 4.714 4.640 -0.001 0.000 0.206 110 D C 1.933 178.195 176.300 -0.063 0.000 0.963 110 D CA 0.467 54.297 54.000 -0.284 0.000 0.863 110 D CB -0.086 40.367 40.800 -0.578 0.000 0.973 110 D HN 0.510 nan 8.370 nan 0.000 0.501 111 F N 0.360 120.298 119.950 -0.020 0.000 2.694 111 F HA 0.288 4.815 4.527 -0.001 0.000 0.292 111 F C 1.616 177.411 175.800 -0.008 0.000 1.121 111 F CA -0.538 57.453 58.000 -0.015 0.000 1.352 111 F CB 0.775 39.766 39.000 -0.014 0.000 1.107 111 F HN -0.174 nan 8.300 nan 0.000 0.597 112 G N 0.241 109.133 108.800 0.154 0.000 2.410 112 G HA2 0.512 4.472 3.960 -0.001 0.000 0.330 112 G HA3 0.512 4.472 3.960 -0.001 0.000 0.330 112 G C -0.491 174.433 174.900 0.040 0.000 1.142 112 G CA -0.012 45.141 45.100 0.089 0.000 0.902 112 G HN 0.110 nan 8.290 nan 0.000 0.491 113 L N -0.921 120.313 121.223 0.018 0.000 1.301 113 L HA 0.314 4.653 4.340 -0.001 0.000 0.088 113 L C -0.034 176.823 176.870 -0.021 0.000 1.466 113 L CA 0.135 54.974 54.840 -0.002 0.000 1.141 113 L CB -0.395 41.667 42.059 0.004 0.000 2.338 113 L HN 0.414 nan 8.230 nan 0.000 0.453 114 E N 1.891 122.078 120.200 -0.021 0.000 2.398 114 E HA 0.462 4.812 4.350 -0.001 0.000 0.263 114 E C -0.283 176.275 176.600 -0.070 0.000 1.046 114 E CA 0.514 56.892 56.400 -0.038 0.000 0.908 114 E CB 1.238 30.921 29.700 -0.029 0.000 0.963 114 E HN 0.306 nan 8.360 nan 0.000 0.431 115 V N -1.279 118.584 119.914 -0.084 0.000 3.102 115 V HA 0.731 4.851 4.120 -0.001 0.000 0.312 115 V C 0.286 176.308 176.094 -0.120 0.000 1.135 115 V CA -0.543 61.678 62.300 -0.132 0.000 1.022 115 V CB 1.813 33.558 31.823 -0.131 0.000 1.056 115 V HN 0.761 nan 8.190 nan 0.000 0.436 116 S N 0.319 115.923 115.700 -0.161 0.000 3.617 116 S HA 0.343 4.813 4.470 -0.001 0.000 0.220 116 S C 0.797 175.340 174.600 -0.095 0.000 1.040 116 S CA 0.340 58.473 58.200 -0.112 0.000 1.454 116 S CB 0.310 63.437 63.200 -0.121 0.000 1.045 116 S HN 0.940 nan 8.310 nan 0.000 0.658 117 D N 1.335 121.693 120.400 -0.069 0.000 2.347 117 D HA 0.246 4.886 4.640 -0.001 0.000 0.215 117 D C 0.706 176.974 176.300 -0.053 0.000 0.976 117 D CA 0.524 54.502 54.000 -0.036 0.000 0.884 117 D CB -0.317 40.482 40.800 -0.001 0.000 0.915 117 D HN 0.577 nan 8.370 nan 0.000 0.526 118 A N 0.630 123.372 122.820 -0.130 0.000 2.337 118 A HA 0.516 4.836 4.320 -0.001 0.000 0.331 118 A C -0.125 177.278 177.584 -0.302 0.000 1.137 118 A CA -0.734 51.190 52.037 -0.188 0.000 0.807 118 A CB 1.229 20.114 19.000 -0.192 0.000 1.250 118 A HN 0.045 nan 8.150 nan 0.000 0.468 119 I N 2.010 122.405 120.570 -0.292 0.000 2.278 119 I HA 0.065 4.235 4.170 -0.001 0.000 0.300 119 I C -0.068 175.876 176.117 -0.288 0.000 1.174 119 I CA -0.192 60.953 61.300 -0.258 0.000 1.347 119 I CB -0.936 36.923 38.000 -0.236 0.000 1.473 119 I HN 0.439 nan 8.210 nan 0.000 0.595 120 C N 6.261 125.309 119.300 -0.420 0.000 2.638 120 C HA 0.051 4.511 4.460 -0.001 0.000 0.410 120 C C 1.350 176.306 174.990 -0.057 0.000 1.404 120 C CA -0.328 58.425 59.018 -0.443 0.000 1.651 120 C CB -1.276 26.225 27.740 -0.398 0.000 2.495 120 C HN 0.832 nan 8.230 nan 0.000 0.606 121 N N 1.066 119.853 118.700 0.145 0.000 2.547 121 N HA 0.267 5.007 4.740 -0.001 0.000 0.285 121 N C 0.311 175.930 175.510 0.181 0.000 1.600 121 N CA -0.181 52.948 53.050 0.132 0.000 0.872 121 N CB -0.273 38.270 38.487 0.093 0.000 1.412 121 N HN 0.427 nan 8.380 nan 0.000 0.489 122 V N -0.844 119.198 119.914 0.212 0.000 0.497 122 V HA -0.380 3.740 4.120 -0.001 0.000 0.092 122 V C 0.775 176.977 176.094 0.180 0.000 2.331 122 V CA 2.303 64.718 62.300 0.192 0.000 3.613 122 V CB -2.010 29.937 31.823 0.207 0.000 0.899 122 V HN 0.764 nan 8.190 nan 0.000 0.942 123 I N -2.514 118.169 120.570 0.189 0.000 3.191 123 I HA 0.855 5.025 4.170 -0.001 0.000 0.313 123 I C -0.674 175.575 176.117 0.221 0.000 1.193 123 I CA -0.991 60.422 61.300 0.189 0.000 0.968 123 I CB 2.281 40.403 38.000 0.203 0.000 1.262 123 I HN 0.305 nan 8.210 nan 0.000 0.456 124 H N 2.278 121.433 119.070 0.141 0.000 2.524 124 H HA 0.894 5.449 4.556 -0.002 0.000 0.353 124 H C -1.420 173.992 175.328 0.139 0.000 1.136 124 H CA -0.282 55.875 56.048 0.181 0.000 1.193 124 H CB 2.003 31.891 29.762 0.211 0.000 1.558 124 H HN 1.022 nan 8.280 nan 0.000 0.515 125 A N 3.231 125.613 122.820 -0.731 0.000 2.427 125 A HA 0.479 4.799 4.320 -0.001 0.000 0.298 125 A C -0.658 176.612 177.584 -0.523 0.000 1.036 125 A CA -0.755 51.022 52.037 -0.433 0.000 0.701 125 A CB 1.211 20.123 19.000 -0.145 0.000 1.250 125 A HN 0.758 nan 8.150 nan 0.000 0.412 126 S N 1.161 116.743 115.700 -0.196 0.000 2.558 126 S HA 0.114 4.584 4.470 -0.001 0.000 0.291 126 S C 0.833 175.427 174.600 -0.009 0.000 1.306 126 S CA 0.730 58.938 58.200 0.013 0.000 1.056 126 S CB 0.516 63.767 63.200 0.084 0.000 0.836 126 S HN 0.829 nan 8.310 nan 0.000 0.504 127 D N -0.088 120.338 120.400 0.044 0.000 2.350 127 D HA 0.075 4.714 4.640 -0.001 0.000 0.213 127 D C 0.496 176.819 176.300 0.037 0.000 1.031 127 D CA 0.111 54.134 54.000 0.040 0.000 0.861 127 D CB -0.004 40.837 40.800 0.068 0.000 0.926 127 D HN 0.419 nan 8.370 nan 0.000 0.520 128 S N -1.987 113.737 115.700 0.041 0.000 2.611 128 S HA 0.335 4.805 4.470 -0.001 0.000 0.268 128 S C 0.291 174.913 174.600 0.037 0.000 1.156 128 S CA -0.999 57.223 58.200 0.037 0.000 0.817 128 S CB 1.606 64.827 63.200 0.035 0.000 1.122 128 S HN -0.128 nan 8.310 nan 0.000 0.466 129 K N 0.606 121.027 120.400 0.034 0.000 2.097 129 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 129 K C 1.523 178.139 176.600 0.027 0.000 1.049 129 K CA 2.063 58.366 56.287 0.027 0.000 0.933 129 K CB -0.311 32.204 32.500 0.026 0.000 0.717 129 K HN 0.632 nan 8.250 nan 0.000 0.442 130 E N 0.604 120.821 120.200 0.028 0.000 2.051 130 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 130 E C 2.100 178.720 176.600 0.034 0.000 0.991 130 E CA 1.433 57.849 56.400 0.025 0.000 0.799 130 E CB -0.231 29.482 29.700 0.021 0.000 0.748 130 E HN 0.078 nan 8.360 nan 0.000 0.449 131 S N 0.433 116.159 115.700 0.044 0.000 2.368 131 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 131 S C 2.074 176.727 174.600 0.089 0.000 1.030 131 S CA 0.951 59.188 58.200 0.062 0.000 0.999 131 S CB -0.418 62.825 63.200 0.073 0.000 0.844 131 S HN 0.416 nan 8.310 nan 0.000 0.459 132 A N 1.702 124.570 122.820 0.080 0.000 1.883 132 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 132 A C 2.002 179.633 177.584 0.079 0.000 1.186 132 A CA 1.664 53.752 52.037 0.086 0.000 0.624 132 A CB -0.670 18.356 19.000 0.044 0.000 0.822 132 A HN 0.553 nan 8.150 nan 0.000 0.444 133 E N -0.919 119.312 120.200 0.050 0.000 2.049 133 E HA -0.254 4.096 4.350 -0.001 0.000 0.198 133 E C 2.357 178.990 176.600 0.056 0.000 1.007 133 E CA 1.446 57.870 56.400 0.040 0.000 0.809 133 E CB -0.218 29.496 29.700 0.023 0.000 0.749 133 E HN 0.603 nan 8.360 nan 0.000 0.450 134 R N 1.049 121.582 120.500 0.056 0.000 2.073 134 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 134 R C 2.020 178.371 176.300 0.085 0.000 1.134 134 R CA 1.769 57.900 56.100 0.051 0.000 0.952 134 R CB -0.007 30.314 30.300 0.035 0.000 0.850 134 R HN 0.172 nan 8.270 nan 0.000 0.433 135 E N 0.168 120.459 120.200 0.150 0.000 2.072 135 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 135 E C 2.060 178.864 176.600 0.339 0.000 0.985 135 E CA 1.403 57.971 56.400 0.280 0.000 0.801 135 E CB -0.084 29.850 29.700 0.390 0.000 0.750 135 E HN 0.403 nan 8.360 nan 0.000 0.452 136 I N 0.840 121.563 120.570 0.255 0.000 2.208 136 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 136 I C 2.268 178.546 176.117 0.269 0.000 1.097 136 I CA 0.876 62.342 61.300 0.276 0.000 1.363 136 I CB -0.150 37.915 38.000 0.108 0.000 1.051 136 I HN 0.008 nan 8.210 nan 0.000 0.413 137 S N 0.664 116.448 115.700 0.140 0.000 2.423 137 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 137 S C 1.966 176.575 174.600 0.016 0.000 1.014 137 S CA 1.004 59.250 58.200 0.076 0.000 0.965 137 S CB -0.220 63.000 63.200 0.032 0.000 0.785 137 S HN 0.349 nan 8.310 nan 0.000 0.495 138 L N -0.585 120.610 121.223 -0.048 0.000 2.093 138 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 138 L C 1.652 178.241 176.870 -0.468 0.000 1.085 138 L CA 1.400 56.051 54.840 -0.315 0.000 0.755 138 L CB -0.315 41.422 42.059 -0.536 0.000 0.904 138 L HN 0.334 nan 8.230 nan 0.000 0.435 139 F N -2.286 117.657 119.950 -0.012 0.000 2.678 139 F HA 0.184 4.710 4.527 -0.001 0.000 0.291 139 F C 0.437 175.996 175.800 -0.401 0.000 1.123 139 F CA -0.287 57.589 58.000 -0.208 0.000 1.395 139 F CB 0.349 39.187 39.000 -0.270 0.000 1.121 139 F HN -0.206 nan 8.300 nan 0.000 0.592 140 F N 0.255 120.272 119.950 0.111 0.000 2.563 140 F HA 0.476 4.997 4.527 -0.011 0.000 0.316 140 F C -0.049 175.748 175.800 -0.005 0.000 1.076 140 F CA -1.436 56.589 58.000 0.042 0.000 0.921 140 F CB 1.449 40.461 39.000 0.021 0.000 1.209 140 F HN -0.437 nan 8.300 nan 0.000 0.462 141 K N 2.333 122.836 120.400 0.171 0.000 2.095 141 K HA 0.355 4.675 4.320 -0.001 0.000 0.252 141 K C -1.998 174.630 176.600 0.047 0.000 0.977 141 K CA -1.610 54.721 56.287 0.074 0.000 0.900 141 K CB 1.208 33.731 32.500 0.039 0.000 1.060 141 K HN 0.187 nan 8.250 nan 0.000 0.449 142 P HA -0.260 nan 4.420 nan 0.000 0.217 142 P C 0.648 177.889 177.300 -0.098 0.000 1.148 142 P CA 1.341 64.416 63.100 -0.042 0.000 0.828 142 P CB 0.116 31.802 31.700 -0.024 0.000 0.783 143 E N 0.189 120.354 120.200 -0.059 0.000 2.472 143 E HA -0.160 4.189 4.350 -0.001 0.000 0.200 143 E C 1.021 177.515 176.600 -0.177 0.000 1.046 143 E CA 0.858 57.218 56.400 -0.066 0.000 0.871 143 E CB -0.589 29.121 29.700 0.016 0.000 0.806 143 E HN 0.377 nan 8.360 nan 0.000 0.533 144 E N 0.609 120.689 120.200 -0.201 0.000 2.481 144 E HA 0.222 4.571 4.350 -0.001 0.000 0.198 144 E C -0.127 176.066 176.600 -0.678 0.000 1.027 144 E CA -0.148 56.113 56.400 -0.231 0.000 0.900 144 E CB 0.522 30.346 29.700 0.206 0.000 0.993 144 E HN 0.242 nan 8.360 nan 0.000 0.482 145 L N 1.071 121.815 121.223 -0.798 0.000 2.322 145 L HA 0.490 4.829 4.340 -0.001 0.000 0.281 145 L C -0.672 175.714 176.870 -0.806 0.000 1.014 145 L CA -0.786 53.636 54.840 -0.696 0.000 0.815 145 L CB 0.909 42.758 42.059 -0.350 0.000 1.247 145 L HN -0.087 nan 8.230 nan 0.000 0.421 146 F N 0.303 120.289 119.950 0.060 0.000 2.579 146 F HA 0.480 5.016 4.527 0.015 0.000 0.324 146 F C 0.064 175.961 175.800 0.161 0.000 1.058 146 F CA -0.790 57.286 58.000 0.127 0.000 0.944 146 F CB 1.850 40.949 39.000 0.165 0.000 1.245 146 F HN 0.378 nan 8.300 nan 0.000 0.477 147 E N 2.085 122.499 120.200 0.358 0.000 2.145 147 E HA 0.435 4.785 4.350 -0.001 0.000 0.262 147 E C -1.853 174.911 176.600 0.274 0.000 0.883 147 E CA -0.538 55.977 56.400 0.191 0.000 0.748 147 E CB 1.174 30.937 29.700 0.105 0.000 1.140 147 E HN 0.601 nan 8.360 nan 0.000 0.417 148 Y N 1.655 122.004 120.300 0.080 0.000 2.656 148 Y HA 0.636 5.184 4.550 -0.004 0.000 0.334 148 Y C -3.020 172.916 175.900 0.060 0.000 1.179 148 Y CA -2.463 55.674 58.100 0.062 0.000 1.050 148 Y CB 0.867 39.355 38.460 0.047 0.000 1.308 148 Y HN 0.207 nan 8.280 nan 0.000 0.456 149 P HA 0.386 nan 4.420 nan 0.000 0.290 149 P C -0.895 176.477 177.300 0.120 0.000 1.276 149 P CA -0.386 62.748 63.100 0.057 0.000 0.808 149 P CB 1.875 33.655 31.700 0.134 0.000 0.966 150 R N 1.643 122.158 120.500 0.024 0.000 2.549 150 R HA 0.416 4.756 4.340 -0.001 0.000 0.267 150 R C 1.620 178.005 176.300 0.142 0.000 1.045 150 R CA -0.242 55.916 56.100 0.097 0.000 1.115 150 R CB 0.974 31.288 30.300 0.022 0.000 1.121 150 R HN 0.555 nan 8.270 nan 0.000 0.543 151 A N 1.693 124.606 122.820 0.155 0.000 1.896 151 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 151 A C 1.684 179.393 177.584 0.210 0.000 1.206 151 A CA 2.565 54.719 52.037 0.196 0.000 0.647 151 A CB -0.643 18.451 19.000 0.156 0.000 0.828 151 A HN 0.734 nan 8.150 nan 0.000 0.455 152 A N -1.108 121.743 122.820 0.053 0.000 2.251 152 A HA 0.169 4.489 4.320 -0.001 0.000 0.209 152 A C 1.305 178.786 177.584 -0.171 0.000 1.187 152 A CA 1.016 52.942 52.037 -0.186 0.000 0.823 152 A CB -0.452 18.467 19.000 -0.134 0.000 0.846 152 A HN 0.446 nan 8.150 nan 0.000 0.486 153 D N 0.577 121.003 120.400 0.042 0.000 2.149 153 D HA -0.232 4.407 4.640 -0.001 0.000 0.194 153 D C 1.867 178.243 176.300 0.128 0.000 1.001 153 D CA 1.717 55.795 54.000 0.131 0.000 0.849 153 D CB -0.438 40.431 40.800 0.113 0.000 0.939 153 D HN 0.902 nan 8.370 nan 0.000 0.449 154 W N 0.477 121.865 121.300 0.147 0.000 2.364 154 W HA -0.175 4.484 4.660 -0.002 0.000 0.281 154 W C 1.879 178.434 176.519 0.059 0.000 1.219 154 W CA 0.034 57.433 57.345 0.090 0.000 1.220 154 W CB -1.471 28.024 29.460 0.060 0.000 1.127 154 W HN -0.055 nan 8.180 nan 0.000 0.556 155 F N 1.747 121.075 119.950 -1.036 0.000 2.161 155 F HA -0.210 4.316 4.527 -0.002 0.000 0.300 155 F C 1.862 177.264 175.800 -0.664 0.000 1.089 155 F CA 1.841 59.160 58.000 -1.134 0.000 1.282 155 F CB -0.651 37.400 39.000 -1.581 0.000 1.010 155 F HN -0.230 nan 8.300 nan 0.000 0.485 156 Y N -0.294 119.974 120.300 -0.054 0.000 2.482 156 Y HA 0.152 4.702 4.550 0.000 0.000 0.270 156 Y C 0.600 176.469 175.900 -0.052 0.000 1.152 156 Y CA -0.437 57.642 58.100 -0.034 0.000 1.292 156 Y CB -0.473 38.002 38.460 0.024 0.000 1.070 156 Y HN -0.346 nan 8.280 nan 0.000 0.528 157 K N 2.097 122.544 120.400 0.079 0.000 2.412 157 K HA 0.008 4.328 4.320 -0.001 0.000 0.284 157 K C -0.008 176.603 176.600 0.017 0.000 1.046 157 K CA 0.207 56.534 56.287 0.068 0.000 0.999 157 K CB 0.393 32.952 32.500 0.098 0.000 0.941 157 K HN 0.319 nan 8.250 nan 0.000 0.474 158 K N 2.374 122.784 120.400 0.017 0.000 2.686 158 K HA 0.093 4.413 4.320 -0.001 0.000 0.244 158 K C 0.717 177.316 176.600 -0.000 0.000 1.262 158 K CA 0.079 56.365 56.287 -0.002 0.000 1.199 158 K CB -0.571 31.932 32.500 0.005 0.000 1.428 158 K HN 0.891 nan 8.250 nan 0.000 0.247 159 G N 0.000 108.800 108.800 -0.000 0.000 5.446 159 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 159 G CA 0.000 45.103 45.100 0.006 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925