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 1cuf_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNL GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.001 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -1.863 112.695 114.554 0.007 0.000 3.118 18 T HA 0.011 nan 4.350 nan 0.000 0.260 18 T C -0.711 174.005 174.700 0.027 0.000 1.139 18 T CA 1.314 63.424 62.100 0.017 0.000 1.085 18 T CB 0.155 69.033 68.868 0.016 0.000 0.934 18 T HN 0.026 8.268 8.240 0.004 0.000 0.518 19 T N 3.467 118.032 114.554 0.018 0.000 2.809 19 T HA 0.168 nan 4.350 nan 0.000 0.284 19 T C -1.195 173.514 174.700 0.014 0.000 0.992 19 T CA -0.170 61.941 62.100 0.017 0.000 0.957 19 T CB 1.141 70.011 68.868 0.004 0.000 0.942 19 T HN -0.384 7.822 8.240 0.011 0.041 0.439 20 R N 4.833 125.345 120.500 0.021 0.000 2.538 20 R HA 0.248 nan 4.340 nan 0.000 0.292 20 R C -1.784 174.513 176.300 -0.005 0.000 1.008 20 R CA -1.469 54.640 56.100 0.015 0.000 0.896 20 R CB 2.915 33.244 30.300 0.048 0.000 1.187 20 R HN 0.251 8.539 8.270 0.030 0.000 0.440 21 D N 5.378 125.752 120.400 -0.042 0.000 2.957 21 D HA 0.237 nan 4.640 nan 0.000 0.352 21 D C -0.245 175.963 176.300 -0.153 0.000 1.352 21 D CA -0.139 53.815 54.000 -0.077 0.000 0.831 21 D CB 1.286 42.042 40.800 -0.073 0.000 1.147 21 D HN 0.476 8.817 8.370 -0.048 0.000 0.467 22 D N 1.629 121.933 120.400 -0.161 0.000 2.144 22 D HA -0.251 nan 4.640 nan 0.000 0.199 22 D C 1.705 177.584 176.300 -0.702 0.000 0.984 22 D CA 3.635 57.408 54.000 -0.378 0.000 0.834 22 D CB -0.164 40.513 40.800 -0.206 0.000 0.955 22 D HN 0.174 8.501 8.370 -0.071 0.000 0.465 23 L N -1.497 119.531 121.223 -0.325 0.000 2.044 23 L HA -0.227 nan 4.340 nan 0.000 0.205 23 L C 1.376 178.078 176.870 -0.281 0.000 1.075 23 L CA 3.404 58.101 54.840 -0.239 0.000 0.747 23 L CB -0.202 41.888 42.059 0.051 0.000 0.903 23 L HN -0.334 7.812 8.230 -0.139 0.000 0.435 24 I N -1.858 118.597 120.570 -0.192 0.000 2.286 24 I HA -0.505 nan 4.170 nan 0.000 0.248 24 I C 1.844 177.847 176.117 -0.189 0.000 1.115 24 I CA 3.456 64.670 61.300 -0.144 0.000 1.392 24 I CB -0.328 37.611 38.000 -0.100 0.000 1.065 24 I HN -0.363 7.752 8.210 -0.159 0.000 0.418 25 N N -1.450 117.091 118.700 -0.266 0.000 2.463 25 N HA -0.043 nan 4.740 nan 0.000 0.181 25 N C 0.317 175.616 175.510 -0.352 0.000 1.078 25 N CA 0.648 53.544 53.050 -0.257 0.000 0.902 25 N CB -0.005 38.343 38.487 -0.232 0.000 0.970 25 N HN -0.234 7.961 8.380 -0.291 0.011 0.451 26 G N -0.366 108.054 108.800 -0.633 0.000 2.398 26 G HA2 -0.085 nan 3.960 nan 0.000 0.246 26 G HA3 -0.085 nan 3.960 nan 0.000 0.246 26 G C -1.457 173.319 174.900 -0.207 0.000 1.289 26 G CA -0.180 44.423 45.100 -0.828 0.000 0.869 26 G HN -0.895 6.799 8.290 -0.678 0.189 0.543 27 N N 4.201 122.927 118.700 0.044 0.000 2.422 27 N HA 0.140 nan 4.740 nan 0.000 0.264 27 N C 1.026 176.699 175.510 0.271 0.000 1.063 27 N CA 0.429 53.560 53.050 0.135 0.000 0.959 27 N CB 1.026 39.578 38.487 0.110 0.000 1.087 27 N HN 0.298 8.722 8.380 0.074 0.000 0.483 28 S N 6.967 122.786 115.700 0.198 0.000 2.400 28 S HA -0.274 nan 4.470 nan 0.000 0.232 28 S C 1.111 175.786 174.600 0.124 0.000 1.025 28 S CA 3.402 61.713 58.200 0.184 0.000 0.993 28 S CB -0.102 63.168 63.200 0.116 0.000 0.808 28 S HN 0.783 9.174 8.310 0.134 0.000 0.478 29 A N 0.273 123.155 122.820 0.102 0.000 2.121 29 A HA 0.002 nan 4.320 nan 0.000 0.218 29 A C -0.106 177.520 177.584 0.070 0.000 1.154 29 A CA 1.758 53.836 52.037 0.069 0.000 0.679 29 A CB -0.161 18.873 19.000 0.057 0.000 0.795 29 A HN -0.044 8.146 8.150 0.103 0.022 0.458 30 S N -3.062 112.707 115.700 0.115 0.000 2.300 30 S HA 0.173 nan 4.470 nan 0.000 0.172 30 S C -0.633 174.022 174.600 0.092 0.000 1.484 30 S CA -0.942 57.316 58.200 0.097 0.000 1.265 30 S CB 0.281 63.553 63.200 0.121 0.000 1.313 30 S HN -0.413 7.836 8.310 0.171 0.164 0.387 31 c N 1.468 120.035 118.600 -0.055 0.000 2.662 31 c HA -0.041 nan 4.570 nan 0.000 0.420 31 c C 0.684 174.410 174.090 -0.607 0.000 1.314 31 c CA 1.255 57.343 56.329 -0.402 0.000 1.963 31 c CB 0.252 42.596 42.510 -0.276 0.000 2.686 31 c HN -0.041 8.173 8.230 -0.025 0.000 0.609 32 A N 3.945 126.007 122.820 -1.264 0.000 2.346 32 A HA 0.064 nan 4.320 nan 0.000 0.252 32 A C -0.550 176.702 177.584 -0.553 0.000 1.089 32 A CA -0.188 51.313 52.037 -0.892 0.000 0.797 32 A CB 0.770 19.005 19.000 -1.274 0.000 1.047 32 A HN 0.322 7.021 8.150 -2.418 0.000 0.494 33 D N -0.828 119.353 120.400 -0.366 0.000 2.234 33 D HA 0.007 nan 4.640 nan 0.000 0.205 33 D C -0.481 175.636 176.300 -0.304 0.000 0.962 33 D CA 2.326 56.156 54.000 -0.283 0.000 0.855 33 D CB 0.976 41.640 40.800 -0.227 0.000 0.951 33 D HN -0.252 7.924 8.370 -0.322 0.000 0.500 34 V N -1.742 117.960 119.914 -0.352 0.000 2.638 34 V HA 0.621 nan 4.120 nan 0.000 0.306 34 V C -1.869 174.138 176.094 -0.145 0.000 1.052 34 V CA -0.897 61.220 62.300 -0.306 0.000 0.885 34 V CB 2.887 34.361 31.823 -0.582 0.000 0.999 34 V HN -0.533 7.406 8.190 -0.369 0.030 0.424 35 I N 4.448 125.013 120.570 -0.008 0.000 2.418 35 I HA 0.689 nan 4.170 nan 0.000 0.287 35 I C -2.121 174.150 176.117 0.257 0.000 1.008 35 I CA -1.328 60.060 61.300 0.147 0.000 1.104 35 I CB 2.652 40.743 38.000 0.153 0.000 1.264 35 I HN 0.578 8.780 8.210 -0.013 0.000 0.438 36 F N 9.011 129.038 119.950 0.128 0.000 2.427 36 F HA 0.678 nan 4.527 nan 0.000 0.346 36 F C -2.595 173.284 175.800 0.133 0.000 1.120 36 F CA -2.540 55.545 58.000 0.142 0.000 1.033 36 F CB 2.759 41.852 39.000 0.155 0.000 1.126 36 F HN 0.871 9.411 8.300 0.401 0.000 0.462 37 I N 8.013 128.373 120.570 -0.349 0.000 2.389 37 I HA 0.480 nan 4.170 nan 0.000 0.288 37 I C -2.661 173.093 176.117 -0.604 0.000 0.999 37 I CA -1.102 59.934 61.300 -0.439 0.000 1.129 37 I CB 2.108 39.821 38.000 -0.478 0.000 1.288 37 I HN 0.364 8.470 8.210 -0.173 0.000 0.444 38 Y N 9.050 128.970 120.300 -0.633 0.000 2.442 38 Y HA 0.462 nan 4.550 nan 0.000 0.344 38 Y C -2.939 172.861 175.900 -0.167 0.000 0.976 38 Y CA -2.051 55.773 58.100 -0.459 0.000 1.040 38 Y CB 4.398 42.553 38.460 -0.508 0.000 1.228 38 Y HN 0.511 8.622 8.280 -0.282 0.000 0.451 39 A N 6.351 128.719 122.820 -0.754 0.000 2.288 39 A HA 0.580 nan 4.320 nan 0.000 0.320 39 A C -2.181 175.112 177.584 -0.486 0.000 1.217 39 A CA -1.976 49.803 52.037 -0.431 0.000 0.840 39 A CB 2.214 20.989 19.000 -0.375 0.000 1.179 39 A HN 0.701 8.319 8.150 -0.887 0.000 0.504 40 R N 2.322 122.835 120.500 0.021 0.000 2.652 40 R HA 0.426 nan 4.340 nan 0.000 0.271 40 R C 0.216 176.631 176.300 0.192 0.000 1.129 40 R CA -1.000 55.214 56.100 0.190 0.000 1.200 40 R CB 1.037 31.478 30.300 0.235 0.000 1.146 40 R HN 0.387 8.776 8.270 0.198 0.000 0.581 41 G N -2.198 106.721 108.800 0.198 0.000 2.563 41 G HA2 0.118 nan 3.960 nan 0.000 0.283 41 G HA3 0.118 nan 3.960 nan 0.000 0.283 41 G C -1.140 173.764 174.900 0.008 0.000 1.309 41 G CA -1.943 43.146 45.100 -0.019 0.000 1.022 41 G HN 0.121 8.966 8.290 0.351 -0.343 0.501 42 S N -0.780 114.904 115.700 -0.027 0.000 2.549 42 S HA -0.084 nan 4.470 nan 0.000 0.286 42 S C 1.035 175.631 174.600 -0.007 0.000 1.314 42 S CA 2.102 60.292 58.200 -0.016 0.000 1.062 42 S CB 0.124 63.325 63.200 0.002 0.000 0.865 42 S HN 0.301 8.563 8.310 -0.081 0.000 0.498 43 T N 3.126 117.657 114.554 -0.039 0.000 7.578 43 T HA -0.344 nan 4.350 nan 0.000 0.299 43 T C -0.087 174.607 174.700 -0.009 0.000 2.097 43 T CA 1.687 63.772 62.100 -0.025 0.000 3.248 43 T CB -1.298 67.572 68.868 0.002 0.000 2.014 43 T HN 0.592 8.787 8.240 -0.075 0.000 1.198 44 E N 0.987 121.188 120.200 0.000 0.000 2.374 44 E HA 0.057 nan 4.350 nan 0.000 0.260 44 E C -0.234 176.367 176.600 0.001 0.000 1.101 44 E CA 0.082 56.501 56.400 0.031 0.000 0.907 44 E CB 1.511 31.267 29.700 0.093 0.000 1.014 44 E HN -0.726 7.550 8.360 -0.011 0.078 0.427 45 T N -2.571 111.993 114.554 0.016 0.000 2.881 45 T HA 0.205 nan 4.350 nan 0.000 0.278 45 T C 0.759 175.466 174.700 0.013 0.000 0.982 45 T CA -1.190 60.911 62.100 0.003 0.000 0.989 45 T CB 1.744 70.615 68.868 0.004 0.000 1.058 45 T HN 0.147 8.407 8.240 0.032 0.000 0.529 46 G N 2.826 111.627 108.800 0.002 0.000 2.581 46 G HA2 -0.353 nan 3.960 nan 0.000 0.291 46 G HA3 -0.353 nan 3.960 nan 0.000 0.291 46 G C -0.472 174.440 174.900 0.020 0.000 1.277 46 G CA 1.257 46.364 45.100 0.011 0.000 0.959 46 G HN 0.104 8.390 8.290 -0.007 0.000 0.554 47 N N 0.060 118.788 118.700 0.047 0.000 2.177 47 N HA 0.153 nan 4.740 nan 0.000 0.218 47 N C 0.413 176.017 175.510 0.157 0.000 1.182 47 N CA -0.036 53.061 53.050 0.078 0.000 0.882 47 N CB 1.489 40.011 38.487 0.059 0.000 1.052 47 N HN 0.007 8.413 8.380 0.044 0.000 0.519 48 L N -2.417 118.898 121.223 0.154 0.000 2.717 48 L HA 0.231 nan 4.340 nan 0.000 0.239 48 L C 0.081 177.088 176.870 0.229 0.000 1.086 48 L CA 0.059 55.033 54.840 0.223 0.000 0.897 48 L CB 1.154 43.264 42.059 0.086 0.000 1.214 48 L HN -0.017 8.219 8.230 0.099 0.053 0.508 49 G N -1.379 107.508 108.800 0.146 0.000 2.564 49 G HA2 -0.432 nan 3.960 nan 0.000 0.273 49 G HA3 -0.432 nan 3.960 nan 0.000 0.273 49 G C -0.171 174.767 174.900 0.063 0.000 1.242 49 G CA 0.877 46.053 45.100 0.128 0.000 0.951 49 G HN -0.287 8.067 8.290 0.107 0.000 0.564 50 T N -3.345 111.238 114.554 0.047 0.000 2.978 50 T HA -0.031 nan 4.350 nan 0.000 0.262 50 T C 1.231 175.853 174.700 -0.131 0.000 1.063 50 T CA 2.217 64.292 62.100 -0.042 0.000 1.140 50 T CB 0.478 69.311 68.868 -0.057 0.000 0.886 50 T HN -0.265 8.434 8.240 0.104 -0.397 0.470 51 L N -0.318 120.796 121.223 -0.182 0.000 2.298 51 L HA 0.255 nan 4.340 nan 0.000 0.209 51 L C 1.923 178.590 176.870 -0.338 0.000 1.084 51 L CA 1.041 55.683 54.840 -0.329 0.000 0.816 51 L CB -0.247 41.463 42.059 -0.582 0.000 0.967 51 L HN -0.421 7.762 8.230 -0.078 0.000 0.460 52 G N -0.259 108.295 108.800 -0.409 0.000 2.476 52 G HA2 -0.230 nan 3.960 nan 0.000 0.218 52 G HA3 -0.230 nan 3.960 nan 0.000 0.218 52 G C -1.831 172.934 174.900 -0.225 0.000 1.164 52 G CA 3.301 48.052 45.100 -0.582 0.000 0.768 52 G HN -0.307 7.849 8.290 -0.223 0.000 0.560 53 P HA -0.159 nan 4.420 nan 0.000 0.215 53 P C 1.894 179.149 177.300 -0.074 0.000 1.153 53 P CA 3.239 66.299 63.100 -0.067 0.000 0.853 53 P CB -0.236 31.433 31.700 -0.051 0.000 0.788 54 S N -1.477 114.160 115.700 -0.106 0.000 2.368 54 S HA -0.251 nan 4.470 nan 0.000 0.225 54 S C 2.153 176.697 174.600 -0.094 0.000 1.030 54 S CA 4.135 62.276 58.200 -0.099 0.000 0.999 54 S CB -0.393 62.732 63.200 -0.125 0.000 0.844 54 S HN -0.613 7.617 8.310 -0.133 0.000 0.459 55 I N 0.915 121.417 120.570 -0.113 0.000 2.252 55 I HA -0.479 nan 4.170 nan 0.000 0.245 55 I C 1.349 177.395 176.117 -0.119 0.000 1.102 55 I CA 3.758 64.991 61.300 -0.111 0.000 1.385 55 I CB -0.280 37.657 38.000 -0.106 0.000 1.064 55 I HN -0.805 7.316 8.210 -0.148 0.000 0.414 56 A N -0.140 122.644 122.820 -0.060 0.000 1.883 56 A HA -0.405 nan 4.320 nan 0.000 0.217 56 A C 2.176 179.756 177.584 -0.007 0.000 1.186 56 A CA 3.575 55.613 52.037 0.002 0.000 0.624 56 A CB -0.929 18.111 19.000 0.067 0.000 0.822 56 A HN 0.401 8.518 8.150 -0.054 0.000 0.444 57 S N -1.700 113.987 115.700 -0.023 0.000 2.370 57 S HA -0.387 nan 4.470 nan 0.000 0.226 57 S C 2.257 176.834 174.600 -0.038 0.000 1.033 57 S CA 4.135 62.321 58.200 -0.022 0.000 1.011 57 S CB -0.730 62.451 63.200 -0.031 0.000 0.852 57 S HN 0.177 8.468 8.310 -0.031 0.000 0.457 58 N N 1.807 120.471 118.700 -0.060 0.000 2.270 58 N HA -0.166 nan 4.740 nan 0.000 0.181 58 N C 2.254 177.698 175.510 -0.110 0.000 1.016 58 N CA 2.751 55.752 53.050 -0.081 0.000 0.870 58 N CB -0.162 38.278 38.487 -0.079 0.000 0.979 58 N HN -0.807 7.520 8.380 -0.063 0.015 0.431 59 L N 0.140 121.313 121.223 -0.083 0.000 2.056 59 L HA -0.378 nan 4.340 nan 0.000 0.207 59 L C 1.711 178.590 176.870 0.016 0.000 1.078 59 L CA 3.705 58.525 54.840 -0.034 0.000 0.749 59 L CB -0.348 41.733 42.059 0.038 0.000 0.901 59 L HN -0.098 7.998 8.230 -0.077 0.088 0.433 60 E N -0.476 119.747 120.200 0.038 0.000 2.110 60 E HA -0.409 nan 4.350 nan 0.000 0.193 60 E C 2.963 179.562 176.600 -0.003 0.000 0.988 60 E CA 3.309 59.745 56.400 0.060 0.000 0.804 60 E CB -0.366 29.368 29.700 0.057 0.000 0.745 60 E HN 0.156 8.530 8.360 0.024 0.000 0.458 61 S N 0.195 115.862 115.700 -0.055 0.000 2.368 61 S HA -0.287 nan 4.470 nan 0.000 0.225 61 S C 1.442 175.956 174.600 -0.142 0.000 1.030 61 S CA 3.267 61.419 58.200 -0.080 0.000 0.999 61 S CB -0.248 62.901 63.200 -0.085 0.000 0.844 61 S HN -0.309 7.969 8.310 -0.054 0.000 0.459 62 A N -0.904 121.748 122.820 -0.279 0.000 1.930 62 A HA -0.074 nan 4.320 nan 0.000 0.215 62 A C 1.419 178.695 177.584 -0.514 0.000 1.176 62 A CA 2.597 54.334 52.037 -0.499 0.000 0.632 62 A CB 0.274 18.774 19.000 -0.832 0.000 0.819 62 A HN -0.513 7.381 8.150 -0.279 0.088 0.445 63 F N -5.411 114.527 119.950 -0.020 0.000 2.704 63 F HA 0.062 nan 4.527 nan 0.000 0.304 63 F C -0.361 175.433 175.800 -0.010 0.000 1.094 63 F CA -1.081 56.907 58.000 -0.019 0.000 1.275 63 F CB 1.380 40.366 39.000 -0.024 0.000 1.073 63 F HN -0.232 7.930 8.300 -0.231 0.000 0.586 64 G N -0.653 108.218 108.800 0.118 0.000 2.705 64 G HA2 -0.278 nan 3.960 nan 0.000 0.686 64 G HA3 -0.278 nan 3.960 nan 0.000 0.686 64 G C 0.816 175.783 174.900 0.111 0.000 1.285 64 G CA -0.606 44.546 45.100 0.086 0.000 0.800 64 G HN -0.441 7.798 8.290 0.057 0.085 0.611 65 K N 1.793 122.247 120.400 0.090 0.000 2.113 65 K HA -0.325 nan 4.320 nan 0.000 0.208 65 K C 1.306 177.991 176.600 0.143 0.000 1.047 65 K CA 2.548 58.901 56.287 0.110 0.000 0.928 65 K CB -0.346 32.206 32.500 0.086 0.000 0.716 65 K HN 0.525 8.816 8.250 0.068 0.000 0.446 66 D N -3.714 116.756 120.400 0.116 0.000 2.355 66 D HA 0.018 nan 4.640 nan 0.000 0.218 66 D C 0.587 176.919 176.300 0.053 0.000 1.004 66 D CA 1.256 55.327 54.000 0.119 0.000 0.880 66 D CB -0.232 40.622 40.800 0.089 0.000 0.911 66 D HN 0.053 8.479 8.370 0.093 0.000 0.528 67 G N -1.624 107.211 108.800 0.058 0.000 2.744 67 G HA2 0.001 nan 3.960 nan 0.000 0.211 67 G HA3 0.001 nan 3.960 nan 0.000 0.211 67 G C -2.086 172.774 174.900 -0.066 0.000 1.146 67 G CA 0.361 45.462 45.100 0.002 0.000 0.787 67 G HN -0.380 7.775 8.290 0.100 0.195 0.534 68 V N -1.812 118.124 119.914 0.036 0.000 2.760 68 V HA 0.629 nan 4.120 nan 0.000 0.309 68 V C -1.959 174.276 176.094 0.236 0.000 1.077 68 V CA -1.965 60.363 62.300 0.047 0.000 0.910 68 V CB 2.403 34.327 31.823 0.168 0.000 1.008 68 V HN -0.844 7.417 8.190 0.118 0.000 0.424 69 W N 7.267 128.610 121.300 0.072 0.000 2.433 69 W HA 0.401 nan 4.660 nan 0.000 0.315 69 W C -1.148 175.450 176.519 0.132 0.000 1.087 69 W CA -3.950 53.444 57.345 0.080 0.000 1.205 69 W CB 1.934 31.425 29.460 0.052 0.000 1.288 69 W HN 0.669 8.937 8.180 0.146 0.000 0.504 70 I N 3.915 124.690 120.570 0.343 0.000 2.321 70 I HA 0.467 nan 4.170 nan 0.000 0.291 70 I C -1.761 174.453 176.117 0.162 0.000 0.998 70 I CA -2.137 59.339 61.300 0.294 0.000 1.227 70 I CB -0.074 38.076 38.000 0.250 0.000 1.368 70 I HN 0.421 9.168 8.210 0.299 -0.358 0.466 71 Q N 8.220 128.082 119.800 0.104 0.000 2.303 71 Q HA 0.514 nan 4.340 nan 0.000 0.267 71 Q C -1.537 174.442 176.000 -0.035 0.000 1.011 71 Q CA -1.973 53.837 55.803 0.012 0.000 0.740 71 Q CB 3.325 32.058 28.738 -0.009 0.000 1.250 71 Q HN 0.790 9.122 8.270 0.104 0.000 0.458 72 G N 3.527 112.332 108.800 0.008 0.000 2.504 72 G HA2 0.485 nan 3.960 nan 0.000 0.288 72 G HA3 0.485 nan 3.960 nan 0.000 0.288 72 G C -1.691 173.207 174.900 -0.004 0.000 1.182 72 G CA -1.348 43.776 45.100 0.040 0.000 0.894 72 G HN 0.140 8.441 8.290 0.019 0.000 0.521 73 V N 1.884 121.805 119.914 0.012 0.000 2.339 73 V HA 0.125 nan 4.120 nan 0.000 0.261 73 V C -0.545 175.625 176.094 0.128 0.000 1.058 73 V CA 0.293 62.602 62.300 0.016 0.000 0.897 73 V CB -1.562 30.229 31.823 -0.054 0.000 1.052 73 V HN -0.073 8.139 8.190 0.037 0.000 0.480 74 G N 3.235 112.073 108.800 0.064 0.000 3.410 74 G HA2 0.304 nan 3.960 nan 0.000 0.189 74 G HA3 0.304 nan 3.960 nan 0.000 0.189 74 G C -0.562 174.371 174.900 0.056 0.000 1.404 74 G CA -1.362 43.771 45.100 0.055 0.000 0.898 74 G HN -0.658 7.645 8.290 0.022 0.000 0.650 75 G N 1.544 110.357 108.800 0.021 0.000 2.665 75 G HA2 -0.519 nan 3.960 nan 0.000 0.326 75 G HA3 -0.519 nan 3.960 nan 0.000 0.326 75 G C 0.568 175.486 174.900 0.030 0.000 1.231 75 G CA 1.488 46.599 45.100 0.018 0.000 0.992 75 G HN -0.101 8.194 8.290 0.008 0.000 0.549 76 A N 3.331 126.178 122.820 0.046 0.000 2.168 76 A HA -0.048 nan 4.320 nan 0.000 0.215 76 A C -0.030 177.621 177.584 0.111 0.000 1.152 76 A CA 0.744 52.814 52.037 0.055 0.000 0.716 76 A CB 0.314 19.341 19.000 0.046 0.000 0.794 76 A HN -0.307 8.204 8.150 0.041 -0.336 0.465 77 Y N 0.521 120.805 120.300 -0.026 0.000 2.585 77 Y HA -0.071 nan 4.550 nan 0.000 0.354 77 Y C -0.503 175.384 175.900 -0.021 0.000 1.024 77 Y CA -2.131 55.953 58.100 -0.027 0.000 1.321 77 Y CB -0.202 38.234 38.460 -0.040 0.000 1.151 77 Y HN -0.320 8.020 8.280 0.185 0.051 0.525 78 R N 7.795 128.177 120.500 -0.197 0.000 2.276 78 R HA -0.101 nan 4.340 nan 0.000 0.196 78 R C -0.685 175.365 176.300 -0.417 0.000 0.961 78 R CA -0.330 55.620 56.100 -0.250 0.000 1.024 78 R CB -0.288 29.951 30.300 -0.101 0.000 0.940 78 R HN -0.136 8.135 8.270 0.000 0.000 0.480 79 A N -1.299 121.076 122.820 -0.742 0.000 2.739 79 A HA -0.243 nan 4.320 nan 0.000 0.296 79 A C -0.794 176.681 177.584 -0.181 0.000 1.488 79 A CA 0.418 52.113 52.037 -0.571 0.000 0.746 79 A CB -1.588 17.045 19.000 -0.611 0.000 1.047 79 A HN 0.143 7.713 8.150 -0.891 0.046 0.477 80 T N 1.012 115.514 114.554 -0.087 0.000 2.779 80 T HA 0.029 nan 4.350 nan 0.000 0.296 80 T C 1.127 175.825 174.700 -0.005 0.000 0.938 80 T CA 0.305 62.383 62.100 -0.036 0.000 1.119 80 T CB 0.445 69.304 68.868 -0.015 0.000 0.891 80 T HN -0.028 8.170 8.240 -0.070 0.000 0.526 81 L N 8.041 129.260 121.223 -0.008 0.000 2.021 81 L HA -0.273 nan 4.340 nan 0.000 0.215 81 L C 1.697 178.570 176.870 0.005 0.000 1.074 81 L CA 3.303 58.144 54.840 0.002 0.000 0.760 81 L CB -0.427 41.633 42.059 0.002 0.000 0.889 81 L HN 0.568 8.789 8.230 -0.016 0.000 0.433 82 G N -4.666 104.136 108.800 0.003 0.000 2.462 82 G HA2 -0.337 nan 3.960 nan 0.000 0.220 82 G HA3 -0.337 nan 3.960 nan 0.000 0.220 82 G C 1.304 176.209 174.900 0.008 0.000 1.121 82 G CA 2.009 47.111 45.100 0.003 0.000 0.758 82 G HN 0.330 8.621 8.290 0.001 0.000 0.559 83 D N 1.549 121.960 120.400 0.018 0.000 2.351 83 D HA -0.133 nan 4.640 nan 0.000 0.216 83 D C 2.293 178.607 176.300 0.023 0.000 0.968 83 D CA 2.249 56.265 54.000 0.027 0.000 0.899 83 D CB -0.648 40.183 40.800 0.051 0.000 0.907 83 D HN -0.413 7.946 8.370 0.019 0.023 0.514 84 N N -0.015 118.694 118.700 0.016 0.000 2.364 84 N HA -0.267 nan 4.740 nan 0.000 0.183 84 N C 0.324 175.830 175.510 -0.007 0.000 1.022 84 N CA 2.691 55.744 53.050 0.004 0.000 0.883 84 N CB -0.060 38.423 38.487 -0.007 0.000 0.965 84 N HN -0.301 8.031 8.380 0.015 0.056 0.438 85 A N -2.972 119.845 122.820 -0.005 0.000 2.218 85 A HA 0.031 nan 4.320 nan 0.000 0.209 85 A C 0.220 177.800 177.584 -0.007 0.000 1.168 85 A CA -0.103 51.928 52.037 -0.009 0.000 0.804 85 A CB 0.452 19.447 19.000 -0.008 0.000 0.834 85 A HN -0.572 7.434 8.150 -0.001 0.144 0.482 86 L N -0.878 120.344 121.223 -0.002 0.000 2.473 86 L HA 0.088 nan 4.340 nan 0.000 0.268 86 L C -0.531 176.336 176.870 -0.005 0.000 1.215 86 L CA -1.747 53.092 54.840 -0.001 0.000 0.823 86 L CB -0.876 41.186 42.059 0.005 0.000 1.099 86 L HN -0.646 7.413 8.230 0.002 0.173 0.483 87 P HA -0.302 nan 4.420 nan 0.000 0.219 87 P C 0.667 177.961 177.300 -0.010 0.000 1.161 87 P CA 2.871 65.965 63.100 -0.009 0.000 0.909 87 P CB 0.007 31.703 31.700 -0.006 0.000 0.793 88 R N -6.463 114.032 120.500 -0.007 0.000 2.334 88 R HA 0.037 nan 4.340 nan 0.000 0.220 88 R C 0.409 176.706 176.300 -0.006 0.000 0.917 88 R CA -0.408 55.688 56.100 -0.007 0.000 1.073 88 R CB -0.157 30.140 30.300 -0.005 0.000 1.056 88 R HN 0.095 8.362 8.270 -0.005 0.000 0.506 89 G N -2.443 106.353 108.800 -0.007 0.000 2.157 89 G HA2 -0.253 nan 3.960 nan 0.000 0.248 89 G HA3 -0.253 nan 3.960 nan 0.000 0.248 89 G C -1.904 173.001 174.900 0.008 0.000 0.979 89 G CA 0.123 45.221 45.100 -0.004 0.000 0.650 89 G HN 0.034 8.129 8.290 -0.007 0.191 0.529 90 T N -2.720 111.839 114.554 0.008 0.000 2.677 90 T HA 0.154 nan 4.350 nan 0.000 0.305 90 T C -1.858 172.853 174.700 0.018 0.000 1.569 90 T CA -1.073 61.039 62.100 0.021 0.000 0.984 90 T CB 2.103 70.960 68.868 -0.017 0.000 1.629 90 T HN -0.893 7.294 8.240 0.002 0.054 0.494 91 S N 0.274 115.996 115.700 0.036 0.000 2.632 91 S HA 0.374 nan 4.470 nan 0.000 0.271 91 S C 1.539 176.146 174.600 0.013 0.000 1.260 91 S CA -0.971 57.246 58.200 0.029 0.000 1.010 91 S CB 1.487 64.716 63.200 0.049 0.000 0.965 91 S HN 0.406 8.755 8.310 0.065 0.000 0.534 92 S N 3.710 119.416 115.700 0.011 0.000 2.382 92 S HA -0.280 nan 4.470 nan 0.000 0.228 92 S C 1.557 176.161 174.600 0.007 0.000 1.027 92 S CA 3.879 62.082 58.200 0.005 0.000 0.991 92 S CB -0.425 62.779 63.200 0.006 0.000 0.823 92 S HN 0.588 8.906 8.310 0.013 0.000 0.469 93 A N 0.990 123.821 122.820 0.018 0.000 1.902 93 A HA -0.171 nan 4.320 nan 0.000 0.217 93 A C 1.778 179.378 177.584 0.026 0.000 1.181 93 A CA 2.752 54.803 52.037 0.023 0.000 0.623 93 A CB -1.081 17.939 19.000 0.032 0.000 0.818 93 A HN 0.113 8.276 8.150 0.021 0.000 0.443 94 A N -1.312 121.528 122.820 0.034 0.000 1.902 94 A HA -0.297 nan 4.320 nan 0.000 0.217 94 A C 1.994 179.529 177.584 -0.082 0.000 1.181 94 A CA 2.868 54.906 52.037 0.001 0.000 0.623 94 A CB -0.705 18.292 19.000 -0.006 0.000 0.818 94 A HN -0.496 7.681 8.150 0.045 0.000 0.443 95 I N -1.397 119.135 120.570 -0.063 0.000 2.226 95 I HA -0.604 nan 4.170 nan 0.000 0.245 95 I C 1.729 177.832 176.117 -0.024 0.000 1.100 95 I CA 4.089 65.357 61.300 -0.053 0.000 1.374 95 I CB -0.342 37.640 38.000 -0.030 0.000 1.057 95 I HN -0.485 7.701 8.210 -0.041 0.000 0.413 96 R N -0.579 119.915 120.500 -0.011 0.000 2.091 96 R HA -0.455 nan 4.340 nan 0.000 0.238 96 R C 1.943 178.241 176.300 -0.003 0.000 1.136 96 R CA 4.033 60.134 56.100 0.001 0.000 0.959 96 R CB -0.310 29.993 30.300 0.005 0.000 0.856 96 R HN -0.147 8.118 8.270 -0.009 0.000 0.437 97 E N -0.470 119.722 120.200 -0.013 0.000 2.051 97 E HA -0.296 nan 4.350 nan 0.000 0.192 97 E C 2.263 178.829 176.600 -0.056 0.000 0.991 97 E CA 2.735 59.122 56.400 -0.020 0.000 0.799 97 E CB -0.453 29.248 29.700 0.002 0.000 0.748 97 E HN -0.413 7.850 8.360 -0.011 0.090 0.449 98 M N 0.172 119.719 119.600 -0.087 0.000 2.175 98 M HA -0.315 nan 4.480 nan 0.000 0.264 98 M C 2.018 178.286 176.300 -0.053 0.000 1.063 98 M CA 3.849 59.062 55.300 -0.146 0.000 1.119 98 M CB 0.040 32.543 32.600 -0.162 0.000 1.377 98 M HN -0.377 7.862 8.290 -0.085 0.000 0.415 99 L N -2.282 118.981 121.223 0.065 0.000 2.042 99 L HA -0.425 nan 4.340 nan 0.000 0.210 99 L C 2.070 179.004 176.870 0.107 0.000 1.076 99 L CA 2.917 57.852 54.840 0.158 0.000 0.749 99 L CB -0.536 41.575 42.059 0.087 0.000 0.893 99 L HN 0.365 8.613 8.230 0.030 0.000 0.432 100 G N -1.768 107.052 108.800 0.033 0.000 2.432 100 G HA2 -0.337 nan 3.960 nan 0.000 0.219 100 G HA3 -0.337 nan 3.960 nan 0.000 0.219 100 G C 1.088 175.988 174.900 -0.000 0.000 1.135 100 G CA 2.056 47.167 45.100 0.019 0.000 0.767 100 G HN -0.182 8.113 8.290 0.015 0.004 0.550 101 L N 1.261 122.442 121.223 -0.070 0.000 2.072 101 L HA -0.315 nan 4.340 nan 0.000 0.205 101 L C 2.041 178.851 176.870 -0.099 0.000 1.079 101 L CA 2.691 57.452 54.840 -0.132 0.000 0.752 101 L CB -0.177 41.729 42.059 -0.255 0.000 0.906 101 L HN -0.609 7.454 8.230 -0.093 0.112 0.436 102 F N -0.967 118.979 119.950 -0.007 0.000 2.134 102 F HA -0.469 nan 4.527 nan 0.000 0.299 102 F C 2.459 178.266 175.800 0.012 0.000 1.097 102 F CA 4.221 62.221 58.000 0.000 0.000 1.264 102 F CB -0.876 38.114 39.000 -0.016 0.000 1.001 102 F HN -0.264 7.960 8.300 -0.127 0.000 0.479 103 Q N -1.451 118.463 119.800 0.190 0.000 2.084 103 Q HA -0.410 nan 4.340 nan 0.000 0.202 103 Q C 2.561 178.613 176.000 0.086 0.000 0.978 103 Q CA 3.645 59.517 55.803 0.114 0.000 0.844 103 Q CB -0.310 28.477 28.738 0.081 0.000 0.898 103 Q HN 0.158 8.539 8.270 0.186 0.000 0.426 104 Q N -0.190 119.651 119.800 0.069 0.000 2.084 104 Q HA -0.378 nan 4.340 nan 0.000 0.202 104 Q C 2.321 178.375 176.000 0.090 0.000 0.978 104 Q CA 3.107 58.946 55.803 0.060 0.000 0.844 104 Q CB -0.156 28.602 28.738 0.033 0.000 0.898 104 Q HN 0.088 8.284 8.270 0.057 0.108 0.426 105 A N -0.797 122.087 122.820 0.107 0.000 1.902 105 A HA -0.360 nan 4.320 nan 0.000 0.217 105 A C 2.030 179.684 177.584 0.117 0.000 1.181 105 A CA 3.161 55.281 52.037 0.139 0.000 0.623 105 A CB -0.814 18.279 19.000 0.154 0.000 0.818 105 A HN 0.245 8.452 8.150 0.096 0.000 0.443 106 N N -3.882 114.884 118.700 0.109 0.000 2.188 106 N HA -0.241 nan 4.740 nan 0.000 0.184 106 N C 1.636 177.184 175.510 0.062 0.000 1.018 106 N CA 2.710 55.807 53.050 0.079 0.000 0.858 106 N CB 0.267 38.800 38.487 0.076 0.000 0.989 106 N HN -0.182 8.274 8.380 0.128 0.000 0.426 107 T N 0.900 115.494 114.554 0.066 0.000 2.732 107 T HA -0.132 nan 4.350 nan 0.000 0.261 107 T C 1.359 176.097 174.700 0.062 0.000 1.040 107 T CA 2.696 64.829 62.100 0.055 0.000 1.145 107 T CB 0.010 68.909 68.868 0.051 0.000 0.866 107 T HN -0.333 7.847 8.240 0.075 0.104 0.427 108 K N -0.432 120.020 120.400 0.086 0.000 2.057 108 K HA -0.156 nan 4.320 nan 0.000 0.207 108 K C 0.187 176.847 176.600 0.100 0.000 1.049 108 K CA 2.568 58.922 56.287 0.111 0.000 0.931 108 K CB 0.911 33.517 32.500 0.177 0.000 0.714 108 K HN 0.035 8.341 8.250 0.093 0.000 0.440 109 c N -0.893 117.756 118.600 0.081 0.000 3.188 109 c HA 0.530 nan 4.570 nan 0.000 0.230 109 c C -1.502 172.592 174.090 0.007 0.000 1.239 109 c CA -2.889 53.452 56.329 0.020 0.000 1.494 109 c CB -0.904 41.583 42.510 -0.038 0.000 1.798 109 c HN -0.091 8.195 8.230 0.093 0.000 0.458 110 P HA -0.147 nan 4.420 nan 0.000 0.221 110 P C -0.209 177.085 177.300 -0.010 0.000 1.145 110 P CA 2.160 65.264 63.100 0.007 0.000 0.795 110 P CB -0.054 31.651 31.700 0.009 0.000 0.775 111 D N -2.318 118.065 120.400 -0.029 0.000 2.349 111 D HA 0.058 nan 4.640 nan 0.000 0.214 111 D C -1.061 175.200 176.300 -0.064 0.000 1.063 111 D CA -0.451 53.524 54.000 -0.042 0.000 0.847 111 D CB -0.615 40.158 40.800 -0.045 0.000 0.933 111 D HN 0.217 8.537 8.370 -0.034 0.029 0.513 112 A N -0.117 122.658 122.820 -0.074 0.000 2.371 112 A HA 0.287 nan 4.320 nan 0.000 0.257 112 A C -0.076 177.468 177.584 -0.066 0.000 1.089 112 A CA -0.045 51.928 52.037 -0.106 0.000 0.794 112 A CB 0.608 19.528 19.000 -0.134 0.000 1.029 112 A HN -0.611 7.448 8.150 -0.057 0.057 0.488 113 T N 4.063 118.563 114.554 -0.090 0.000 2.817 113 T HA 0.282 nan 4.350 nan 0.000 0.293 113 T C -0.728 173.963 174.700 -0.016 0.000 0.964 113 T CA 0.686 62.753 62.100 -0.056 0.000 1.085 113 T CB 0.430 69.241 68.868 -0.095 0.000 0.921 113 T HN 0.309 8.467 8.240 -0.138 0.000 0.502 114 L N 5.227 126.482 121.223 0.053 0.000 2.344 114 L HA 1.022 nan 4.340 nan 0.000 0.272 114 L C -1.325 175.652 176.870 0.178 0.000 1.035 114 L CA -1.047 53.875 54.840 0.137 0.000 0.807 114 L CB 1.512 43.688 42.059 0.195 0.000 1.237 114 L HN 0.265 8.525 8.230 0.051 0.000 0.442 115 I N -6.062 114.675 120.570 0.279 0.000 2.994 115 I HA 0.971 nan 4.170 nan 0.000 0.306 115 I C -2.297 174.115 176.117 0.491 0.000 1.195 115 I CA -1.776 59.741 61.300 0.362 0.000 1.001 115 I CB 3.927 42.132 38.000 0.342 0.000 1.244 115 I HN 0.515 8.910 8.210 0.308 0.000 0.437 116 A N -0.392 122.712 122.820 0.473 0.000 2.593 116 A HA 0.946 nan 4.320 nan 0.000 0.290 116 A C -2.222 175.605 177.584 0.405 0.000 1.126 116 A CA -1.334 50.897 52.037 0.324 0.000 0.695 116 A CB 3.560 22.721 19.000 0.268 0.000 1.290 116 A HN 0.326 8.743 8.150 0.446 0.000 0.414 117 G N -3.710 105.227 108.800 0.228 0.000 2.523 117 G HA2 0.634 nan 3.960 nan 0.000 0.291 117 G HA3 0.634 nan 3.960 nan 0.000 0.291 117 G C -2.759 172.146 174.900 0.007 0.000 1.450 117 G CA 0.292 45.584 45.100 0.319 0.000 0.790 117 G HN -0.231 8.062 8.290 0.004 0.000 0.496 118 G N -2.828 105.997 108.800 0.041 0.000 2.673 118 G HA2 0.657 nan 3.960 nan 0.000 0.292 118 G HA3 0.657 nan 3.960 nan 0.000 0.292 118 G C -3.595 171.438 174.900 0.222 0.000 1.450 118 G CA 0.186 45.174 45.100 -0.187 0.000 0.837 118 G HN -0.079 8.335 8.290 0.207 0.000 0.505 119 Y N 2.546 122.859 120.300 0.021 0.000 2.391 119 Y HA 0.675 nan 4.550 nan 0.000 0.341 119 Y C -1.295 174.671 175.900 0.111 0.000 0.965 119 Y CA -3.266 54.924 58.100 0.150 0.000 1.067 119 Y CB 2.888 41.425 38.460 0.129 0.000 1.199 119 Y HN -0.068 8.209 8.280 -0.004 0.000 0.450 120 S N 6.833 122.404 115.700 -0.216 0.000 4.114 120 S HA -0.624 nan 4.470 nan 0.000 0.618 120 S C 0.736 175.315 174.600 -0.034 0.000 1.937 120 S CA 2.273 60.352 58.200 -0.202 0.000 4.228 120 S CB -0.363 62.452 63.200 -0.642 0.000 0.216 120 S HN 0.780 9.157 8.310 0.112 0.000 0.528 121 Q N 3.114 122.895 119.800 -0.032 0.000 2.152 121 Q HA -0.300 nan 4.340 nan 0.000 0.206 121 Q C 1.963 177.979 176.000 0.027 0.000 0.985 121 Q CA 2.799 58.626 55.803 0.041 0.000 0.863 121 Q CB -0.174 28.627 28.738 0.106 0.000 0.904 121 Q HN 0.587 8.812 8.270 -0.075 0.000 0.422 122 G N -2.855 105.960 108.800 0.024 0.000 2.448 122 G HA2 -0.290 nan 3.960 nan 0.000 0.219 122 G HA3 -0.290 nan 3.960 nan 0.000 0.219 122 G C 0.398 175.236 174.900 -0.104 0.000 1.127 122 G CA 1.524 46.576 45.100 -0.081 0.000 0.766 122 G HN 0.131 8.431 8.290 0.026 0.005 0.552 123 A N 1.931 124.749 122.820 -0.004 0.000 1.897 123 A HA -0.130 nan 4.320 nan 0.000 0.215 123 A C 1.711 179.337 177.584 0.070 0.000 1.181 123 A CA 2.701 54.748 52.037 0.017 0.000 0.620 123 A CB -0.745 18.331 19.000 0.126 0.000 0.821 123 A HN -0.342 7.585 8.150 0.024 0.238 0.443 124 A N -0.760 122.142 122.820 0.136 0.000 1.902 124 A HA -0.235 nan 4.320 nan 0.000 0.217 124 A C 1.734 179.330 177.584 0.021 0.000 1.181 124 A CA 2.887 55.007 52.037 0.139 0.000 0.623 124 A CB -0.679 18.365 19.000 0.073 0.000 0.818 124 A HN -0.444 7.704 8.150 0.114 0.071 0.443 125 L N -1.071 120.108 121.223 -0.074 0.000 2.017 125 L HA -0.347 nan 4.340 nan 0.000 0.208 125 L C 1.629 178.424 176.870 -0.125 0.000 1.073 125 L CA 2.642 57.383 54.840 -0.166 0.000 0.745 125 L CB -0.836 40.987 42.059 -0.393 0.000 0.894 125 L HN 0.170 8.353 8.230 -0.078 0.000 0.432 126 A N -1.555 121.191 122.820 -0.123 0.000 1.902 126 A HA -0.412 nan 4.320 nan 0.000 0.217 126 A C 1.862 179.396 177.584 -0.083 0.000 1.181 126 A CA 3.233 55.218 52.037 -0.088 0.000 0.623 126 A CB -1.102 17.830 19.000 -0.113 0.000 0.818 126 A HN 0.112 8.073 8.150 -0.137 0.107 0.443 127 A N -2.186 120.590 122.820 -0.073 0.000 1.902 127 A HA -0.304 nan 4.320 nan 0.000 0.217 127 A C 1.944 179.515 177.584 -0.021 0.000 1.181 127 A CA 2.889 54.900 52.037 -0.043 0.000 0.623 127 A CB -0.671 18.393 19.000 0.106 0.000 0.818 127 A HN 0.005 8.122 8.150 -0.055 0.000 0.443 128 A N -1.963 120.853 122.820 -0.007 0.000 1.898 128 A HA -0.280 nan 4.320 nan 0.000 0.216 128 A C 2.338 179.908 177.584 -0.024 0.000 1.181 128 A CA 2.996 55.026 52.037 -0.011 0.000 0.620 128 A CB -0.743 18.248 19.000 -0.014 0.000 0.819 128 A HN 0.146 8.294 8.150 -0.003 0.000 0.442 129 S N -0.321 115.366 115.700 -0.021 0.000 2.356 129 S HA -0.315 nan 4.470 nan 0.000 0.223 129 S C 2.202 176.770 174.600 -0.053 0.000 1.032 129 S CA 4.048 62.257 58.200 0.014 0.000 1.005 129 S CB -0.178 63.095 63.200 0.123 0.000 0.867 129 S HN -0.154 8.140 8.310 -0.028 0.000 0.449 130 I N 1.265 121.758 120.570 -0.127 0.000 2.286 130 I HA -0.495 nan 4.170 nan 0.000 0.248 130 I C 1.360 177.381 176.117 -0.160 0.000 1.115 130 I CA 4.196 65.334 61.300 -0.270 0.000 1.392 130 I CB -0.208 37.547 38.000 -0.408 0.000 1.065 130 I HN 0.058 8.211 8.210 -0.094 0.000 0.418 131 E N 0.446 120.594 120.200 -0.088 0.000 2.110 131 E HA -0.367 nan 4.350 nan 0.000 0.193 131 E C 2.185 178.765 176.600 -0.035 0.000 0.988 131 E CA 3.419 59.796 56.400 -0.038 0.000 0.804 131 E CB -0.222 29.471 29.700 -0.012 0.000 0.745 131 E HN -0.295 8.015 8.360 -0.083 0.000 0.458 132 D N -1.700 118.677 120.400 -0.037 0.000 2.323 132 D HA -0.066 nan 4.640 nan 0.000 0.209 132 D C 0.707 176.987 176.300 -0.032 0.000 0.973 132 D CA 1.078 55.063 54.000 -0.024 0.000 0.874 132 D CB 0.279 41.072 40.800 -0.012 0.000 0.930 132 D HN -0.600 7.660 8.370 -0.040 0.086 0.521 133 L N 0.377 121.561 121.223 -0.066 0.000 2.485 133 L HA -0.206 nan 4.340 nan 0.000 0.275 133 L C -0.352 176.483 176.870 -0.058 0.000 1.207 133 L CA -0.195 54.595 54.840 -0.083 0.000 0.855 133 L CB 0.861 42.797 42.059 -0.205 0.000 1.114 133 L HN -0.676 7.340 8.230 -0.090 0.160 0.485 134 D N 2.103 122.480 120.400 -0.038 0.000 2.493 134 D HA -0.058 nan 4.640 nan 0.000 0.240 134 D C 1.034 177.314 176.300 -0.034 0.000 1.142 134 D CA 0.545 54.531 54.000 -0.024 0.000 0.872 134 D CB 1.079 41.873 40.800 -0.010 0.000 1.173 134 D HN -0.073 8.279 8.370 -0.030 0.000 0.467 135 S N 7.036 122.723 115.700 -0.022 0.000 2.387 135 S HA -0.329 nan 4.470 nan 0.000 0.230 135 S C 1.447 176.037 174.600 -0.016 0.000 1.035 135 S CA 3.233 61.423 58.200 -0.017 0.000 1.014 135 S CB -0.220 62.975 63.200 -0.008 0.000 0.836 135 S HN 0.261 8.562 8.310 -0.016 0.000 0.466 136 A N 0.717 123.529 122.820 -0.013 0.000 1.972 136 A HA -0.162 nan 4.320 nan 0.000 0.219 136 A C 1.134 178.711 177.584 -0.012 0.000 1.169 136 A CA 2.459 54.490 52.037 -0.009 0.000 0.635 136 A CB -0.569 18.429 19.000 -0.004 0.000 0.810 136 A HN -0.458 8.002 8.150 -0.012 -0.317 0.446 137 I N -3.228 117.328 120.570 -0.024 0.000 2.400 137 I HA -0.223 nan 4.170 nan 0.000 0.248 137 I C 2.119 178.188 176.117 -0.081 0.000 1.109 137 I CA 2.492 63.771 61.300 -0.035 0.000 1.425 137 I CB 0.250 38.231 38.000 -0.032 0.000 1.094 137 I HN -0.684 7.524 8.210 -0.027 -0.014 0.425 138 R N 1.063 121.498 120.500 -0.108 0.000 2.103 138 R HA -0.414 nan 4.340 nan 0.000 0.242 138 R C 2.250 178.562 176.300 0.019 0.000 1.142 138 R CA 3.873 59.907 56.100 -0.110 0.000 0.960 138 R CB -0.311 29.952 30.300 -0.063 0.000 0.858 138 R HN 0.157 8.371 8.270 -0.093 0.000 0.439 139 D N -1.380 119.029 120.400 0.015 0.000 2.351 139 D HA -0.115 nan 4.640 nan 0.000 0.216 139 D C 1.444 177.758 176.300 0.023 0.000 0.968 139 D CA 2.598 56.611 54.000 0.022 0.000 0.899 139 D CB -0.780 40.020 40.800 -0.000 0.000 0.907 139 D HN 0.016 8.370 8.370 -0.006 0.012 0.514 140 K N -1.522 118.890 120.400 0.020 0.000 2.426 140 K HA -0.004 nan 4.320 nan 0.000 0.193 140 K C -0.293 176.341 176.600 0.056 0.000 1.028 140 K CA 0.299 56.601 56.287 0.026 0.000 1.047 140 K CB 0.709 33.223 32.500 0.022 0.000 0.821 140 K HN -0.232 7.832 8.250 0.003 0.188 0.513 141 I N 0.778 121.401 120.570 0.089 0.000 2.329 141 I HA -0.072 nan 4.170 nan 0.000 0.295 141 I C 0.169 176.408 176.117 0.203 0.000 1.109 141 I CA -0.227 61.164 61.300 0.151 0.000 1.297 141 I CB -0.935 37.130 38.000 0.109 0.000 1.433 141 I HN -0.390 7.706 8.210 0.083 0.163 0.509 142 A N 8.864 131.761 122.820 0.127 0.000 2.067 142 A HA -0.075 nan 4.320 nan 0.000 0.219 142 A C -0.730 176.909 177.584 0.092 0.000 1.158 142 A CA 1.619 53.697 52.037 0.068 0.000 0.661 142 A CB 0.265 19.271 19.000 0.010 0.000 0.801 142 A HN 0.588 8.804 8.150 0.110 0.000 0.452 143 G N -6.089 102.838 108.800 0.211 0.000 2.655 143 G HA2 0.069 nan 3.960 nan 0.000 0.296 143 G HA3 0.069 nan 3.960 nan 0.000 0.296 143 G C -2.727 172.418 174.900 0.408 0.000 1.485 143 G CA -0.030 45.248 45.100 0.298 0.000 0.869 143 G HN -0.836 7.566 8.290 0.241 0.033 0.540 144 T N 3.304 118.148 114.554 0.484 0.000 2.886 144 T HA 0.773 nan 4.350 nan 0.000 0.292 144 T C -1.526 173.302 174.700 0.213 0.000 1.012 144 T CA -0.484 61.793 62.100 0.296 0.000 0.982 144 T CB 2.819 71.731 68.868 0.072 0.000 1.018 144 T HN 0.500 9.103 8.240 0.605 0.000 0.451 145 V N 0.770 120.782 119.914 0.163 0.000 2.555 145 V HA 1.114 nan 4.120 nan 0.000 0.302 145 V C -2.094 173.900 176.094 -0.167 0.000 1.038 145 V CA -2.689 59.590 62.300 -0.037 0.000 0.887 145 V CB 1.417 33.266 31.823 0.044 0.000 0.991 145 V HN 0.487 8.834 8.190 0.262 0.000 0.434 146 L N 3.033 124.068 121.223 -0.314 0.000 2.381 146 L HA 0.823 nan 4.340 nan 0.000 0.274 146 L C -1.294 175.448 176.870 -0.213 0.000 0.988 146 L CA -1.202 53.485 54.840 -0.255 0.000 0.824 146 L CB 2.940 44.737 42.059 -0.437 0.000 1.263 146 L HN 0.483 8.507 8.230 -0.344 0.000 0.410 147 F N 0.318 120.315 119.950 0.078 0.000 2.469 147 F HA 0.557 nan 4.527 nan 0.000 0.332 147 F C 0.535 176.257 175.800 -0.130 0.000 1.103 147 F CA -1.612 56.292 58.000 -0.160 0.000 0.979 147 F CB 1.593 40.404 39.000 -0.315 0.000 1.137 147 F HN 0.688 9.200 8.300 0.353 0.000 0.463 148 G N 3.053 111.774 108.800 -0.132 0.000 2.366 148 G HA2 -0.546 nan 3.960 nan 0.000 0.299 148 G HA3 -0.546 nan 3.960 nan 0.000 0.299 148 G C -0.991 174.119 174.900 0.351 0.000 1.020 148 G CA 0.700 45.977 45.100 0.295 0.000 1.026 148 G HN 0.571 8.642 8.290 -0.365 0.000 0.512 149 Y N 1.329 121.702 120.300 0.122 0.000 2.754 149 Y HA -0.173 nan 4.550 nan 0.000 0.349 149 Y C 0.394 176.329 175.900 0.057 0.000 1.179 149 Y CA -2.192 55.949 58.100 0.069 0.000 1.538 149 Y CB -0.171 38.308 38.460 0.033 0.000 1.200 149 Y HN -0.656 7.833 8.280 0.349 0.000 0.522 150 T N 4.197 118.797 114.554 0.077 0.000 2.929 150 T HA -0.219 nan 4.350 nan 0.000 0.271 150 T C 0.060 174.611 174.700 -0.249 0.000 1.085 150 T CA 1.924 63.978 62.100 -0.076 0.000 1.125 150 T CB -0.430 68.421 68.868 -0.028 0.000 0.874 150 T HN 0.035 8.397 8.240 0.204 0.000 0.494 151 K N -1.921 118.136 120.400 -0.572 0.000 2.498 151 K HA 0.246 nan 4.320 nan 0.000 0.207 151 K C -0.164 175.899 176.600 -0.895 0.000 1.033 151 K CA -1.374 54.547 56.287 -0.611 0.000 1.138 151 K CB -0.958 31.289 32.500 -0.421 0.000 0.860 151 K HN -0.361 7.408 8.250 -0.731 0.042 0.490 152 N N 1.663 119.837 118.700 -0.876 0.000 2.043 152 N HA -0.334 nan 4.740 nan 0.000 0.193 152 N C 0.999 176.390 175.510 -0.199 0.000 1.037 152 N CA 4.126 56.896 53.050 -0.467 0.000 0.851 152 N CB -0.020 38.399 38.487 -0.113 0.000 1.027 152 N HN -0.345 7.468 8.380 -0.677 0.160 0.422 153 L N -1.082 120.050 121.223 -0.151 0.000 2.027 153 L HA -0.295 nan 4.340 nan 0.000 0.206 153 L C 2.371 179.191 176.870 -0.084 0.000 1.074 153 L CA 3.284 58.074 54.840 -0.083 0.000 0.745 153 L CB -0.427 41.596 42.059 -0.060 0.000 0.898 153 L HN 0.125 8.257 8.230 -0.164 0.000 0.433 154 Q N -1.440 118.290 119.800 -0.116 0.000 2.124 154 Q HA -0.314 nan 4.340 nan 0.000 0.202 154 Q C 1.018 176.978 176.000 -0.067 0.000 0.977 154 Q CA 3.061 58.812 55.803 -0.087 0.000 0.850 154 Q CB -0.403 28.277 28.738 -0.097 0.000 0.901 154 Q HN 0.207 8.384 8.270 -0.155 0.000 0.429 155 N N -3.566 115.083 118.700 -0.086 0.000 2.230 155 N HA 0.131 nan 4.740 nan 0.000 0.202 155 N C -0.894 174.628 175.510 0.020 0.000 1.119 155 N CA -0.709 52.333 53.050 -0.013 0.000 0.851 155 N CB 0.704 39.214 38.487 0.038 0.000 0.990 155 N HN -0.282 7.983 8.380 -0.161 0.018 0.497 156 L N -2.221 118.999 121.223 -0.005 0.000 3.678 156 L HA -0.414 nan 4.340 nan 0.000 0.425 156 L C -0.126 176.773 176.870 0.049 0.000 1.240 156 L CA 0.671 55.519 54.840 0.014 0.000 0.876 156 L CB -1.976 40.091 42.059 0.014 0.000 1.766 156 L HN -0.137 7.875 8.230 -0.035 0.197 0.917 157 G N -5.437 103.415 108.800 0.087 0.000 2.153 157 G HA2 -0.439 nan 3.960 nan 0.000 0.252 157 G HA3 -0.439 nan 3.960 nan 0.000 0.252 157 G C -0.385 174.621 174.900 0.177 0.000 0.994 157 G CA 0.218 45.415 45.100 0.161 0.000 0.698 157 G HN 0.308 8.513 8.290 0.047 0.113 0.521 158 R N -1.992 118.626 120.500 0.197 0.000 2.919 158 R HA 0.490 nan 4.340 nan 0.000 0.260 158 R C -1.907 174.514 176.300 0.201 0.000 1.067 158 R CA -2.627 53.565 56.100 0.152 0.000 1.003 158 R CB 3.000 33.360 30.300 0.100 0.000 1.192 158 R HN -0.527 7.710 8.270 0.189 0.147 0.488 159 I N 1.787 122.445 120.570 0.147 0.000 2.339 159 I HA 0.323 nan 4.170 nan 0.000 0.290 159 I C -2.110 174.081 176.117 0.124 0.000 0.994 159 I CA -3.519 57.849 61.300 0.114 0.000 1.191 159 I CB 1.434 39.444 38.000 0.018 0.000 1.343 159 I HN 0.472 8.777 8.210 0.159 0.000 0.458 160 P HA -0.141 nan 4.420 nan 0.000 0.264 160 P C -1.539 175.807 177.300 0.076 0.000 1.183 160 P CA 1.038 64.180 63.100 0.070 0.000 0.763 160 P CB 0.196 31.923 31.700 0.046 0.000 0.807 161 N N -3.741 115.002 118.700 0.072 0.000 2.800 161 N HA -0.454 nan 4.740 nan 0.000 0.250 161 N C -2.022 173.569 175.510 0.136 0.000 1.078 161 N CA 1.338 54.431 53.050 0.072 0.000 0.804 161 N CB -1.326 37.189 38.487 0.047 0.000 1.135 161 N HN 0.255 8.670 8.380 0.059 0.000 0.565 162 Y N 0.208 120.497 120.300 -0.019 0.000 2.442 162 Y HA 0.317 nan 4.550 nan 0.000 0.344 162 Y C -2.597 173.297 175.900 -0.009 0.000 0.976 162 Y CA -2.771 55.316 58.100 -0.022 0.000 1.040 162 Y CB 2.932 41.373 38.460 -0.032 0.000 1.228 162 Y HN -0.648 7.707 8.280 0.185 0.036 0.451 163 P HA 0.003 nan 4.420 nan 0.000 0.268 163 P C -0.438 176.741 177.300 -0.203 0.000 1.205 163 P CA -0.151 62.783 63.100 -0.276 0.000 0.771 163 P CB 0.977 32.502 31.700 -0.293 0.000 0.858 164 A N 4.020 126.795 122.820 -0.076 0.000 1.972 164 A HA -0.243 nan 4.320 nan 0.000 0.219 164 A C 1.921 179.497 177.584 -0.013 0.000 1.169 164 A CA 2.803 54.825 52.037 -0.025 0.000 0.635 164 A CB -0.700 18.293 19.000 -0.013 0.000 0.810 164 A HN 0.434 8.547 8.150 -0.061 0.000 0.446 165 D N -4.693 115.689 120.400 -0.031 0.000 2.312 165 D HA -0.224 nan 4.640 nan 0.000 0.211 165 D C 1.259 177.614 176.300 0.093 0.000 0.964 165 D CA 2.392 56.405 54.000 0.021 0.000 0.877 165 D CB -0.813 39.980 40.800 -0.012 0.000 0.924 165 D HN 0.450 8.759 8.370 -0.066 0.021 0.515 166 R N -2.622 117.885 120.500 0.012 0.000 2.393 166 R HA 0.227 nan 4.340 nan 0.000 0.244 166 R C -1.069 175.464 176.300 0.387 0.000 0.920 166 R CA -0.392 55.771 56.100 0.105 0.000 1.076 166 R CB 0.782 30.943 30.300 -0.232 0.000 1.119 166 R HN -0.650 7.400 8.270 -0.118 0.149 0.524 167 T N 0.893 115.603 114.554 0.259 0.000 2.823 167 T HA 0.551 nan 4.350 nan 0.000 0.279 167 T C -1.465 173.100 174.700 -0.224 0.000 0.998 167 T CA -0.409 61.777 62.100 0.143 0.000 0.994 167 T CB 1.292 70.223 68.868 0.106 0.000 0.960 167 T HN -0.590 7.558 8.240 0.146 0.179 0.448 168 K N 6.950 127.042 120.400 -0.514 0.000 2.507 168 K HA 0.411 nan 4.320 nan 0.000 0.252 168 K C -2.243 173.946 176.600 -0.685 0.000 0.943 168 K CA -0.982 54.784 56.287 -0.870 0.000 0.808 168 K CB 3.398 34.934 32.500 -1.606 0.000 1.142 168 K HN 0.568 8.617 8.250 -0.334 0.000 0.426 169 V N 5.220 124.777 119.914 -0.596 0.000 2.459 169 V HA 0.615 nan 4.120 nan 0.000 0.295 169 V C -0.590 175.202 176.094 -0.503 0.000 1.029 169 V CA -1.167 60.890 62.300 -0.405 0.000 0.874 169 V CB 1.016 32.761 31.823 -0.130 0.000 0.985 169 V HN 0.248 8.092 8.190 -0.577 0.000 0.438 170 F N 6.798 126.679 119.950 -0.114 0.000 2.347 170 F HA 0.306 nan 4.527 nan 0.000 0.366 170 F C -1.566 174.362 175.800 0.214 0.000 1.107 170 F CA -1.515 56.525 58.000 0.067 0.000 1.058 170 F CB 1.626 40.696 39.000 0.116 0.000 1.236 170 F HN 0.913 9.197 8.300 -0.027 0.000 0.456 171 c N 5.691 124.531 118.600 0.399 0.000 2.383 171 c HA 0.304 nan 4.570 nan 0.000 0.330 171 c C -1.112 173.207 174.090 0.382 0.000 1.168 171 c CA -1.343 55.238 56.329 0.419 0.000 1.374 171 c CB 1.034 43.695 42.510 0.251 0.000 2.014 171 c HN 0.471 8.874 8.230 0.289 0.000 0.439 172 N N 6.780 125.745 118.700 0.442 0.000 2.508 172 N HA 0.057 nan 4.740 nan 0.000 0.264 172 N C 0.241 175.842 175.510 0.151 0.000 1.216 172 N CA 0.051 53.221 53.050 0.200 0.000 0.943 172 N CB 1.337 39.826 38.487 0.004 0.000 1.113 172 N HN 0.296 9.080 8.380 0.674 0.000 0.447 173 T N 1.477 116.090 114.554 0.097 0.000 2.902 173 T HA -0.090 nan 4.350 nan 0.000 0.301 173 T C 0.952 175.691 174.700 0.065 0.000 1.012 173 T CA 2.339 64.484 62.100 0.074 0.000 1.151 173 T CB 0.051 68.950 68.868 0.053 0.000 0.946 173 T HN 0.370 8.661 8.240 0.086 0.000 0.542 174 G N 7.159 115.999 108.800 0.066 0.000 2.195 174 G HA2 -0.337 nan 3.960 nan 0.000 0.246 174 G HA3 -0.337 nan 3.960 nan 0.000 0.246 174 G C -1.163 173.786 174.900 0.081 0.000 0.984 174 G CA -0.292 44.844 45.100 0.059 0.000 0.633 174 G HN 0.345 8.674 8.290 0.066 0.000 0.525 175 D N 2.102 122.576 120.400 0.123 0.000 2.374 175 D HA 0.152 nan 4.640 nan 0.000 0.240 175 D C 0.981 177.348 176.300 0.112 0.000 1.229 175 D CA -1.313 52.794 54.000 0.177 0.000 0.895 175 D CB -0.370 40.632 40.800 0.337 0.000 1.046 175 D HN -0.360 8.025 8.370 0.131 0.064 0.498 176 L N 5.310 126.565 121.223 0.053 0.000 2.261 176 L HA -0.345 nan 4.340 nan 0.000 0.216 176 L C 1.367 178.228 176.870 -0.016 0.000 1.114 176 L CA 2.384 57.231 54.840 0.013 0.000 0.777 176 L CB -0.371 41.686 42.059 -0.005 0.000 0.910 176 L HN -0.060 8.203 8.230 0.054 0.000 0.440 177 V N -5.613 114.272 119.914 -0.047 0.000 2.970 177 V HA -0.149 nan 4.120 nan 0.000 0.260 177 V C 1.678 177.761 176.094 -0.019 0.000 1.100 177 V CA 2.497 64.753 62.300 -0.074 0.000 1.122 177 V CB -1.235 30.481 31.823 -0.179 0.000 0.721 177 V HN -0.486 7.846 8.190 -0.052 -0.173 0.483 178 c N -0.983 117.644 118.600 0.045 0.000 2.618 178 c HA 0.029 nan 4.570 nan 0.000 0.264 178 c C 0.917 175.014 174.090 0.012 0.000 1.334 178 c CA 2.023 58.383 56.329 0.051 0.000 1.731 178 c CB -1.505 41.085 42.510 0.133 0.000 1.852 178 c HN -0.089 8.154 8.230 0.077 0.034 0.566 179 T N 0.503 115.059 114.554 0.004 0.000 3.228 179 T HA 0.229 nan 4.350 nan 0.000 0.278 179 T C 0.117 174.803 174.700 -0.022 0.000 1.014 179 T CA 0.191 62.289 62.100 -0.003 0.000 0.904 179 T CB -0.641 68.236 68.868 0.015 0.000 1.110 179 T HN -0.330 7.709 8.240 0.003 0.203 0.541 180 G N 1.155 109.930 108.800 -0.042 0.000 2.175 180 G HA2 -0.351 nan 3.960 nan 0.000 0.244 180 G HA3 -0.351 nan 3.960 nan 0.000 0.244 180 G C -0.740 174.134 174.900 -0.044 0.000 0.982 180 G CA 0.011 45.081 45.100 -0.049 0.000 0.641 180 G HN -0.389 7.803 8.290 -0.051 0.067 0.527 181 S N 0.560 116.235 115.700 -0.042 0.000 2.747 181 S HA 0.289 nan 4.470 nan 0.000 0.300 181 S C 0.051 174.616 174.600 -0.059 0.000 1.121 181 S CA -1.207 56.968 58.200 -0.042 0.000 0.995 181 S CB 1.556 64.737 63.200 -0.031 0.000 1.113 181 S HN -0.450 7.792 8.310 -0.041 0.044 0.547 182 L N 0.630 121.819 121.223 -0.056 0.000 3.014 182 L HA 0.225 nan 4.340 nan 0.000 0.263 182 L C -0.244 176.583 176.870 -0.072 0.000 1.207 182 L CA -0.661 54.137 54.840 -0.070 0.000 1.017 182 L CB 0.725 42.754 42.059 -0.051 0.000 1.360 182 L HN 0.274 8.478 8.230 -0.043 0.000 0.560 183 I N 1.289 121.822 120.570 -0.061 0.000 2.529 183 I HA -0.046 nan 4.170 nan 0.000 0.284 183 I C -0.182 175.893 176.117 -0.070 0.000 1.082 183 I CA -0.638 60.635 61.300 -0.046 0.000 1.406 183 I CB 0.163 38.149 38.000 -0.024 0.000 1.405 183 I HN -0.515 7.599 8.210 -0.054 0.063 0.548 184 V N 6.906 126.795 119.914 -0.042 0.000 2.333 184 V HA 0.094 nan 4.120 nan 0.000 0.274 184 V C -1.033 175.088 176.094 0.046 0.000 1.028 184 V CA -0.356 61.934 62.300 -0.017 0.000 0.851 184 V CB 0.084 31.934 31.823 0.044 0.000 1.000 184 V HN 0.180 8.359 8.190 -0.018 0.000 0.456 185 A N 7.813 130.676 122.820 0.071 0.000 2.309 185 A HA 0.423 nan 4.320 nan 0.000 0.317 185 A C -0.093 177.559 177.584 0.114 0.000 1.134 185 A CA -1.274 50.809 52.037 0.076 0.000 0.866 185 A CB 1.920 20.954 19.000 0.056 0.000 1.329 185 A HN 0.064 8.256 8.150 0.069 0.000 0.477 186 A N -1.007 121.859 122.820 0.077 0.000 1.917 186 A HA -0.172 nan 4.320 nan 0.000 0.219 186 A C -0.510 177.111 177.584 0.062 0.000 1.182 186 A CA 3.991 56.068 52.037 0.065 0.000 0.633 186 A CB -2.339 16.681 19.000 0.033 0.000 0.819 186 A HN 0.695 8.880 8.150 0.058 0.000 0.448 187 P HA -0.182 nan 4.420 nan 0.000 0.222 187 P C 1.238 178.560 177.300 0.038 0.000 1.147 187 P CA 2.302 65.407 63.100 0.008 0.000 0.790 187 P CB -0.337 31.384 31.700 0.035 0.000 0.780 188 H N -0.661 118.473 119.070 0.107 0.000 2.491 188 H HA -0.146 nan 4.556 nan 0.000 0.290 188 H C 0.693 176.242 175.328 0.368 0.000 1.050 188 H CA 2.444 58.681 56.048 0.316 0.000 1.309 188 H CB 0.103 30.022 29.762 0.262 0.000 1.392 188 H HN -0.304 8.101 8.280 0.277 0.041 0.554 189 L N -2.999 118.309 121.223 0.142 0.000 2.741 189 L HA 0.102 nan 4.340 nan 0.000 0.237 189 L C -0.514 176.310 176.870 -0.076 0.000 1.178 189 L CA -1.034 53.843 54.840 0.062 0.000 0.973 189 L CB -0.675 41.431 42.059 0.077 0.000 1.255 189 L HN -0.547 7.599 8.230 0.134 0.165 0.498 190 A N -1.454 121.227 122.820 -0.232 0.000 2.911 190 A HA 0.330 nan 4.320 nan 0.000 0.304 190 A C -0.309 177.005 177.584 -0.451 0.000 1.144 190 A CA 0.035 51.896 52.037 -0.293 0.000 0.988 190 A CB 0.055 18.911 19.000 -0.239 0.000 1.141 190 A HN -0.825 6.973 8.150 -0.307 0.167 0.552 191 Y N -2.644 117.552 120.300 -0.174 0.000 2.457 191 Y HA 0.006 nan 4.550 nan 0.000 0.263 191 Y C 1.278 176.991 175.900 -0.312 0.000 1.164 191 Y CA -0.436 57.529 58.100 -0.223 0.000 1.274 191 Y CB -0.122 38.140 38.460 -0.330 0.000 1.097 191 Y HN -0.131 7.974 8.280 -0.196 0.057 0.523 192 G N 1.225 109.919 108.800 -0.177 0.000 2.529 192 G HA2 -0.353 nan 3.960 nan 0.000 0.219 192 G HA3 -0.353 nan 3.960 nan 0.000 0.219 192 G C -1.200 173.617 174.900 -0.139 0.000 1.177 192 G CA 2.571 47.565 45.100 -0.176 0.000 0.773 192 G HN 0.625 8.729 8.290 -0.178 0.079 0.573 193 P HA -0.149 nan 4.420 nan 0.000 0.216 193 P C 1.069 178.326 177.300 -0.070 0.000 1.150 193 P CA 2.607 65.667 63.100 -0.068 0.000 0.837 193 P CB -0.291 31.383 31.700 -0.044 0.000 0.786 194 D N -2.562 117.787 120.400 -0.085 0.000 2.117 194 D HA -0.270 nan 4.640 nan 0.000 0.197 194 D C 1.822 178.028 176.300 -0.158 0.000 0.987 194 D CA 3.298 57.190 54.000 -0.181 0.000 0.829 194 D CB -0.732 39.892 40.800 -0.295 0.000 0.961 194 D HN -0.632 7.700 8.370 -0.063 0.000 0.460 195 A N -1.433 121.293 122.820 -0.157 0.000 2.015 195 A HA -0.187 nan 4.320 nan 0.000 0.219 195 A C 1.017 178.547 177.584 -0.091 0.000 1.163 195 A CA 2.286 54.235 52.037 -0.147 0.000 0.646 195 A CB -0.461 18.307 19.000 -0.387 0.000 0.806 195 A HN -0.285 7.736 8.150 -0.216 0.000 0.448 196 R N -3.600 116.844 120.500 -0.092 0.000 2.200 196 R HA -0.066 nan 4.340 nan 0.000 0.208 196 R C 0.870 177.148 176.300 -0.037 0.000 1.033 196 R CA 1.649 57.710 56.100 -0.065 0.000 1.000 196 R CB 0.541 30.803 30.300 -0.064 0.000 0.906 196 R HN -0.456 7.617 8.270 -0.108 0.133 0.462 197 G N -1.885 106.901 108.800 -0.024 0.000 2.443 197 G HA2 0.438 nan 3.960 nan 0.000 0.188 197 G HA3 0.438 nan 3.960 nan 0.000 0.188 197 G C -1.945 172.986 174.900 0.052 0.000 1.654 197 G CA 0.346 45.451 45.100 0.008 0.000 0.685 197 G HN -0.391 7.765 8.290 -0.040 0.110 0.694 198 P HA -0.142 nan 4.420 nan 0.000 0.218 198 P C 1.052 178.533 177.300 0.303 0.000 1.148 198 P CA 2.343 65.568 63.100 0.209 0.000 0.822 198 P CB -0.219 31.670 31.700 0.316 0.000 0.784 199 A N -1.133 121.775 122.820 0.146 0.000 1.841 199 A HA -0.089 nan 4.320 nan 0.000 0.214 199 A C -0.888 176.835 177.584 0.233 0.000 1.195 199 A CA 4.776 56.949 52.037 0.227 0.000 0.611 199 A CB -2.648 16.432 19.000 0.133 0.000 0.835 199 A HN 0.315 8.447 8.150 -0.031 0.000 0.443 200 P HA -0.222 nan 4.420 nan 0.000 0.218 200 P C 1.607 178.949 177.300 0.070 0.000 1.149 200 P CA 2.568 65.695 63.100 0.045 0.000 0.817 200 P CB -0.575 31.109 31.700 -0.026 0.000 0.785 201 E N -0.461 119.801 120.200 0.103 0.000 2.085 201 E HA -0.359 nan 4.350 nan 0.000 0.194 201 E C 1.999 178.685 176.600 0.144 0.000 0.994 201 E CA 3.203 59.661 56.400 0.097 0.000 0.801 201 E CB -0.229 29.538 29.700 0.111 0.000 0.743 201 E HN -0.185 8.231 8.360 0.106 0.008 0.453 202 F N 0.600 120.602 119.950 0.087 0.000 2.102 202 F HA -0.331 nan 4.527 nan 0.000 0.298 202 F C 1.434 177.282 175.800 0.080 0.000 1.105 202 F CA 3.488 61.540 58.000 0.086 0.000 1.239 202 F CB 0.283 39.353 39.000 0.116 0.000 0.991 202 F HN -0.197 8.339 8.300 0.393 0.000 0.474 203 L N -1.270 120.040 121.223 0.145 0.000 2.046 203 L HA -0.486 nan 4.340 nan 0.000 0.208 203 L C 2.194 179.083 176.870 0.032 0.000 1.077 203 L CA 3.493 58.366 54.840 0.055 0.000 0.747 203 L CB -0.315 41.805 42.059 0.102 0.000 0.896 203 L HN -0.291 8.120 8.230 0.302 0.000 0.432 204 I N -1.567 119.035 120.570 0.054 0.000 2.226 204 I HA -0.618 nan 4.170 nan 0.000 0.245 204 I C 1.770 177.911 176.117 0.040 0.000 1.100 204 I CA 4.499 65.852 61.300 0.087 0.000 1.374 204 I CB -0.332 37.610 38.000 -0.097 0.000 1.057 204 I HN 0.203 8.437 8.210 0.039 0.000 0.413 205 E N 0.383 120.552 120.200 -0.051 0.000 2.077 205 E HA -0.415 nan 4.350 nan 0.000 0.193 205 E C 2.458 178.977 176.600 -0.135 0.000 0.989 205 E CA 3.581 59.928 56.400 -0.087 0.000 0.800 205 E CB -0.194 29.443 29.700 -0.106 0.000 0.746 205 E HN -0.315 8.014 8.360 -0.052 0.000 0.452 206 K N -1.843 118.403 120.400 -0.256 0.000 2.148 206 K HA -0.197 nan 4.320 nan 0.000 0.204 206 K C 2.799 179.338 176.600 -0.103 0.000 1.050 206 K CA 2.166 58.301 56.287 -0.253 0.000 0.942 206 K CB -0.349 31.901 32.500 -0.418 0.000 0.724 206 K HN -0.212 7.834 8.250 -0.339 0.000 0.446 207 V N 0.104 119.999 119.914 -0.031 0.000 2.307 207 V HA -0.369 nan 4.120 nan 0.000 0.245 207 V C 2.017 178.121 176.094 0.017 0.000 1.045 207 V CA 4.367 66.666 62.300 -0.001 0.000 1.024 207 V CB -0.603 31.238 31.823 0.030 0.000 0.651 207 V HN 0.032 8.214 8.190 -0.013 0.000 0.449 208 R N -1.332 119.204 120.500 0.061 0.000 2.148 208 R HA -0.311 nan 4.340 nan 0.000 0.227 208 R C 2.401 178.702 176.300 0.001 0.000 1.103 208 R CA 3.233 59.361 56.100 0.048 0.000 0.983 208 R CB -0.363 29.968 30.300 0.053 0.000 0.874 208 R HN 0.157 8.475 8.270 0.079 0.000 0.451 209 A N -0.473 122.331 122.820 -0.026 0.000 1.940 209 A HA -0.192 nan 4.320 nan 0.000 0.219 209 A C 1.306 178.871 177.584 -0.032 0.000 1.176 209 A CA 2.961 54.976 52.037 -0.037 0.000 0.631 209 A CB -0.373 18.590 19.000 -0.062 0.000 0.814 209 A HN 0.040 8.074 8.150 -0.038 0.094 0.446 210 V N -6.895 112.999 119.914 -0.033 0.000 3.125 210 V HA 0.080 nan 4.120 nan 0.000 0.249 210 V C 1.419 177.496 176.094 -0.028 0.000 1.113 210 V CA 1.250 63.531 62.300 -0.032 0.000 1.106 210 V CB 0.150 31.951 31.823 -0.036 0.000 0.768 210 V HN -0.652 7.505 8.190 -0.036 0.012 0.468 211 R N -1.020 119.465 120.500 -0.026 0.000 2.254 211 R HA 0.188 nan 4.340 nan 0.000 0.195 211 R C 0.761 177.056 176.300 -0.010 0.000 0.957 211 R CA -0.070 56.015 56.100 -0.026 0.000 1.024 211 R CB 0.857 31.133 30.300 -0.040 0.000 0.952 211 R HN 0.289 8.546 8.270 -0.022 0.000 0.484 212 G N 0.264 109.063 108.800 -0.001 0.000 2.525 212 G HA2 -0.348 nan 3.960 nan 0.000 0.248 212 G HA3 -0.348 nan 3.960 nan 0.000 0.248 212 G C -2.092 172.821 174.900 0.022 0.000 1.238 212 G CA -0.104 44.999 45.100 0.005 0.000 0.926 212 G HN -0.157 7.995 8.290 -0.004 0.136 0.574 213 S N 0.000 115.713 115.700 0.021 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.222 58.200 0.036 0.000 1.107 213 S CB 0.000 63.223 63.200 0.039 0.000 0.593 213 S HN 0.000 8.317 8.310 0.012 0.000 0.517