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 3i9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.116 176.117 -0.002 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 1 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 2 V N 8.559 128.474 119.914 0.002 0.000 2.583 2 V HA 0.416 4.563 4.120 0.045 0.000 0.287 2 V C -1.939 174.171 176.094 0.025 0.000 1.051 2 V CA -1.076 61.234 62.300 0.016 0.000 1.010 2 V CB 0.783 32.618 31.823 0.019 0.000 0.988 2 V HN 0.592 nan 8.190 nan 0.000 0.478 3 P HA 0.219 nan 4.420 nan 0.000 0.274 3 P C -0.145 177.228 177.300 0.121 0.000 1.237 3 P CA -0.304 62.854 63.100 0.095 0.000 0.793 3 P CB 0.218 32.002 31.700 0.139 0.000 0.977 4 T N 2.578 117.230 114.554 0.164 0.000 2.888 4 T HA 0.136 4.513 4.350 0.045 0.000 0.301 4 T C 0.583 175.376 174.700 0.155 0.000 1.001 4 T CA -0.151 62.037 62.100 0.145 0.000 1.147 4 T CB -0.019 68.948 68.868 0.164 0.000 0.931 4 T HN 0.239 nan 8.240 nan 0.000 0.541 5 R N 2.132 122.698 120.500 0.110 0.000 2.582 5 R HA 0.168 4.535 4.340 0.045 0.000 0.271 5 R C 0.464 176.824 176.300 0.101 0.000 1.078 5 R CA -0.451 55.714 56.100 0.109 0.000 1.127 5 R CB 0.245 30.587 30.300 0.070 0.000 1.038 5 R HN 0.728 nan 8.270 nan 0.000 0.500 6 E N 1.095 121.360 120.200 0.108 0.000 2.228 6 E HA -0.252 4.125 4.350 0.045 0.000 0.213 6 E C 0.621 177.233 176.600 0.021 0.000 1.282 6 E CA 0.058 56.491 56.400 0.055 0.000 0.707 6 E CB -0.909 28.801 29.700 0.016 0.000 1.150 6 E HN 0.452 nan 8.360 nan 0.000 0.362 7 L N 0.864 122.134 121.223 0.077 0.000 2.013 7 L HA -0.242 4.125 4.340 0.045 0.000 0.212 7 L C 2.365 179.186 176.870 -0.082 0.000 1.073 7 L CA 2.780 57.665 54.840 0.076 0.000 0.753 7 L CB -0.335 41.843 42.059 0.197 0.000 0.890 7 L HN 0.406 nan 8.230 nan 0.000 0.432 8 E N -0.994 118.980 120.200 -0.378 0.000 2.077 8 E HA -0.250 4.127 4.350 0.045 0.000 0.193 8 E C 1.876 178.182 176.600 -0.491 0.000 0.989 8 E CA 1.329 57.143 56.400 -0.977 0.000 0.800 8 E CB -0.060 28.837 29.700 -1.339 0.000 0.746 8 E HN 0.577 nan 8.360 nan 0.000 0.452 9 N N 0.131 118.663 118.700 -0.280 0.000 2.166 9 N HA -0.131 4.636 4.740 0.045 0.000 0.186 9 N C 1.857 177.325 175.510 -0.070 0.000 1.019 9 N CA 1.038 53.997 53.050 -0.152 0.000 0.856 9 N CB -0.192 38.237 38.487 -0.098 0.000 0.993 9 N HN 0.079 nan 8.380 nan 0.000 0.426 10 V N 0.827 120.719 119.914 -0.037 0.000 2.323 10 V HA -0.158 3.989 4.120 0.045 0.000 0.244 10 V C 1.989 178.097 176.094 0.024 0.000 1.041 10 V CA 1.078 63.380 62.300 0.002 0.000 1.025 10 V CB -0.664 31.169 31.823 0.017 0.000 0.656 10 V HN 0.133 nan 8.190 nan 0.000 0.451 11 F N 0.615 120.485 119.950 -0.132 0.000 2.069 11 F HA -0.210 4.346 4.527 0.049 0.000 0.298 11 F C 2.041 177.801 175.800 -0.067 0.000 1.113 11 F CA 1.858 59.786 58.000 -0.119 0.000 1.214 11 F CB -0.274 38.669 39.000 -0.095 0.000 0.978 11 F HN 0.014 nan 8.300 nan 0.000 0.474 12 L N -0.373 120.980 121.223 0.217 0.000 2.072 12 L HA -0.070 4.297 4.340 0.045 0.000 0.205 12 L C 2.813 179.703 176.870 0.033 0.000 1.079 12 L CA 1.194 56.115 54.840 0.135 0.000 0.752 12 L CB -1.543 40.525 42.059 0.014 0.000 0.906 12 L HN 0.338 nan 8.230 nan 0.000 0.436 13 G N -0.269 108.539 108.800 0.013 0.000 2.418 13 G HA2 -0.234 3.753 3.960 0.045 0.000 0.217 13 G HA3 -0.234 3.753 3.960 0.045 0.000 0.217 13 G C 1.771 176.701 174.900 0.051 0.000 1.158 13 G CA 0.402 45.516 45.100 0.022 0.000 0.771 13 G HN 0.243 nan 8.290 nan 0.000 0.545 14 R N -0.736 119.788 120.500 0.039 0.000 2.075 14 R HA -0.049 4.318 4.340 0.045 0.000 0.232 14 R C 2.633 179.020 176.300 0.145 0.000 1.126 14 R CA 1.161 57.342 56.100 0.134 0.000 0.963 14 R CB -0.796 29.529 30.300 0.042 0.000 0.858 14 R HN 0.438 nan 8.270 nan 0.000 0.435 15 c N 1.184 119.765 118.600 -0.032 0.000 2.429 15 c HA -0.105 4.492 4.570 0.045 0.000 0.277 15 c C 2.603 176.730 174.090 0.062 0.000 1.262 15 c CA 1.010 57.309 56.329 -0.050 0.000 1.733 15 c CB -0.492 41.930 42.510 -0.146 0.000 2.010 15 c HN 0.298 nan 8.230 nan 0.000 0.483 16 K N 1.396 121.835 120.400 0.064 0.000 2.007 16 K HA -0.111 4.236 4.320 0.045 0.000 0.206 16 K C 1.779 178.424 176.600 0.075 0.000 1.047 16 K CA 2.455 58.782 56.287 0.066 0.000 0.937 16 K CB -0.936 31.593 32.500 0.048 0.000 0.718 16 K HN 0.548 nan 8.250 nan 0.000 0.438 17 D N -0.711 119.740 120.400 0.086 0.000 2.116 17 D HA -0.256 4.411 4.640 0.045 0.000 0.193 17 D C 1.909 178.237 176.300 0.047 0.000 0.998 17 D CA 1.513 55.558 54.000 0.075 0.000 0.836 17 D CB -0.422 40.447 40.800 0.117 0.000 0.951 17 D HN 0.353 nan 8.370 nan 0.000 0.449 18 Y N 1.255 121.514 120.300 -0.068 0.000 2.114 18 Y HA -0.110 4.467 4.550 0.045 0.000 0.284 18 Y C 2.343 178.189 175.900 -0.090 0.000 1.143 18 Y CA 2.282 60.269 58.100 -0.188 0.000 1.135 18 Y CB -0.620 37.685 38.460 -0.258 0.000 0.980 18 Y HN 0.065 nan 8.280 nan 0.000 0.499 19 E N -0.253 120.108 120.200 0.268 0.000 2.086 19 E HA -0.257 4.120 4.350 0.045 0.000 0.205 19 E C 1.867 178.503 176.600 0.060 0.000 1.027 19 E CA 2.149 58.650 56.400 0.168 0.000 0.830 19 E CB -0.224 29.541 29.700 0.109 0.000 0.751 19 E HN 0.470 nan 8.360 nan 0.000 0.456 20 I N -0.195 120.388 120.570 0.023 0.000 2.852 20 I HA -0.077 4.120 4.170 0.045 0.000 0.264 20 I C 2.311 178.400 176.117 -0.047 0.000 1.179 20 I CA 1.500 62.796 61.300 -0.006 0.000 1.480 20 I CB -0.566 37.434 38.000 0.001 0.000 1.111 20 I HN 0.281 nan 8.210 nan 0.000 0.441 21 T N -2.705 111.794 114.554 -0.093 0.000 3.009 21 T HA 0.252 4.629 4.350 0.045 0.000 0.267 21 T C 0.782 175.337 174.700 -0.241 0.000 0.942 21 T CA -0.357 61.662 62.100 -0.134 0.000 0.883 21 T CB 0.606 69.413 68.868 -0.103 0.000 1.192 21 T HN -0.102 nan 8.240 nan 0.000 0.524 22 R N 1.034 121.304 120.500 -0.382 0.000 2.407 22 R HA 0.456 4.823 4.340 0.045 0.000 0.303 22 R C -0.519 175.451 176.300 -0.550 0.000 0.981 22 R CA -0.908 54.819 56.100 -0.622 0.000 0.905 22 R CB -0.014 29.742 30.300 -0.905 0.000 1.099 22 R HN 0.417 nan 8.270 nan 0.000 0.459 23 Y N 0.037 120.108 120.300 -0.382 0.000 4.079 23 Y HA -0.296 4.276 4.550 0.036 0.000 0.223 23 Y C 1.354 177.150 175.900 -0.174 0.000 1.155 23 Y CA 0.230 58.175 58.100 -0.258 0.000 1.805 23 Y CB -1.987 36.301 38.460 -0.286 0.000 1.571 23 Y HN 0.552 nan 8.280 nan 0.000 0.654 24 L N 0.426 121.598 121.223 -0.086 0.000 2.131 24 L HA -0.196 4.171 4.340 0.045 0.000 0.210 24 L C 2.064 178.926 176.870 -0.013 0.000 1.092 24 L CA 1.899 56.709 54.840 -0.048 0.000 0.759 24 L CB -0.291 41.727 42.059 -0.069 0.000 0.903 24 L HN 0.402 nan 8.230 nan 0.000 0.435 25 D N -0.873 119.516 120.400 -0.017 0.000 2.340 25 D HA -0.040 4.627 4.640 0.045 0.000 0.220 25 D C 1.713 178.025 176.300 0.019 0.000 1.039 25 D CA 0.577 54.574 54.000 -0.005 0.000 0.866 25 D CB 0.196 40.984 40.800 -0.021 0.000 0.913 25 D HN 0.383 nan 8.370 nan 0.000 0.523 26 I N -0.911 119.692 120.570 0.054 0.000 4.124 26 I HA 0.180 4.377 4.170 0.045 0.000 0.311 26 I C 0.414 176.576 176.117 0.074 0.000 1.259 26 I CA 0.177 61.523 61.300 0.077 0.000 1.315 26 I CB 0.759 38.849 38.000 0.151 0.000 1.223 26 I HN -0.179 nan 8.210 nan 0.000 0.441 27 L N 1.363 122.640 121.223 0.090 0.000 2.409 27 L HA 0.485 4.852 4.340 0.045 0.000 0.262 27 L C -2.625 174.298 176.870 0.088 0.000 0.992 27 L CA -1.778 53.112 54.840 0.084 0.000 0.817 27 L CB 2.393 44.507 42.059 0.092 0.000 1.350 27 L HN -0.224 nan 8.230 nan 0.000 0.411 28 P HA 0.225 nan 4.420 nan 0.000 0.274 28 P C -1.176 176.184 177.300 0.099 0.000 1.231 28 P CA -0.633 62.509 63.100 0.071 0.000 0.790 28 P CB 0.552 32.284 31.700 0.052 0.000 0.951 29 R N 0.763 121.314 120.500 0.085 0.000 2.543 29 R HA 0.235 4.602 4.340 0.045 0.000 0.277 29 R C 0.265 176.602 176.300 0.062 0.000 1.074 29 R CA -0.657 55.499 56.100 0.093 0.000 1.076 29 R CB -0.243 30.100 30.300 0.072 0.000 0.993 29 R HN 0.427 nan 8.270 nan 0.000 0.459 30 V N 0.621 120.564 119.914 0.048 0.000 2.881 30 V HA 0.219 4.367 4.120 0.045 0.000 0.303 30 V C 1.292 177.403 176.094 0.028 0.000 1.070 30 V CA -0.408 61.905 62.300 0.021 0.000 1.074 30 V CB 1.041 32.855 31.823 -0.015 0.000 1.012 30 V HN 0.694 nan 8.190 nan 0.000 0.482 31 R N 1.577 122.092 120.500 0.024 0.000 2.189 31 R HA 0.066 4.433 4.340 0.045 0.000 0.218 31 R C 1.194 177.515 176.300 0.034 0.000 1.074 31 R CA 0.945 57.062 56.100 0.029 0.000 0.991 31 R CB -0.088 30.228 30.300 0.027 0.000 0.883 31 R HN 0.730 nan 8.270 nan 0.000 0.457 32 S N 1.524 117.245 115.700 0.034 0.000 2.499 32 S HA 0.066 4.563 4.470 0.045 0.000 0.279 32 S C -0.547 174.092 174.600 0.065 0.000 1.219 32 S CA -1.092 57.137 58.200 0.049 0.000 1.062 32 S CB 0.805 64.034 63.200 0.048 0.000 0.978 32 S HN 0.207 nan 8.310 nan 0.000 0.489 33 D N 2.542 122.988 120.400 0.076 0.000 2.371 33 D HA 0.108 4.775 4.640 0.045 0.000 0.242 33 D C 1.325 177.703 176.300 0.129 0.000 1.218 33 D CA -0.430 53.622 54.000 0.087 0.000 0.945 33 D CB -0.040 40.805 40.800 0.075 0.000 1.137 33 D HN 0.407 nan 8.370 nan 0.000 0.464 34 c N -0.127 118.554 118.600 0.136 0.000 2.432 34 c HA -0.141 4.456 4.570 0.045 0.000 0.277 34 c C 2.842 177.101 174.090 0.282 0.000 1.249 34 c CA 1.464 57.915 56.329 0.203 0.000 1.725 34 c CB -1.452 41.151 42.510 0.156 0.000 2.028 34 c HN 0.824 nan 8.230 nan 0.000 0.477 35 S N 1.766 117.587 115.700 0.202 0.000 2.399 35 S HA -0.073 4.424 4.470 0.045 0.000 0.231 35 S C 1.948 176.688 174.600 0.233 0.000 1.022 35 S CA 1.296 59.625 58.200 0.214 0.000 0.983 35 S CB -0.544 62.732 63.200 0.127 0.000 0.803 35 S HN 0.640 nan 8.310 nan 0.000 0.480 36 A N 2.204 125.136 122.820 0.186 0.000 1.898 36 A HA 0.147 4.494 4.320 0.045 0.000 0.216 36 A C 2.281 179.997 177.584 0.221 0.000 1.181 36 A CA 1.277 53.412 52.037 0.164 0.000 0.620 36 A CB -0.868 18.203 19.000 0.119 0.000 0.819 36 A HN 0.504 nan 8.150 nan 0.000 0.442 37 L N -1.492 119.908 121.223 0.296 0.000 2.012 37 L HA -0.244 4.123 4.340 0.045 0.000 0.210 37 L C 2.655 179.827 176.870 0.503 0.000 1.073 37 L CA 1.847 56.960 54.840 0.455 0.000 0.748 37 L CB -0.574 41.792 42.059 0.511 0.000 0.891 37 L HN 0.808 nan 8.230 nan 0.000 0.431 38 W N 1.465 122.902 121.300 0.227 0.000 2.335 38 W HA -0.251 4.435 4.660 0.043 0.000 0.311 38 W C 2.393 178.866 176.519 -0.078 0.000 1.213 38 W CA 1.553 58.771 57.345 -0.212 0.000 1.274 38 W CB -0.154 29.155 29.460 -0.251 0.000 1.148 38 W HN 0.104 nan 8.180 nan 0.000 0.498 39 K N 0.238 120.610 120.400 -0.046 0.000 2.034 39 K HA -0.244 4.103 4.320 0.045 0.000 0.214 39 K C 1.455 177.955 176.600 -0.167 0.000 1.051 39 K CA 2.329 58.549 56.287 -0.112 0.000 0.931 39 K CB -0.775 31.750 32.500 0.041 0.000 0.715 39 K HN 0.172 nan 8.250 nan 0.000 0.446 40 D N -0.423 119.972 120.400 -0.009 0.000 2.149 40 D HA -0.113 4.554 4.640 0.045 0.000 0.201 40 D C 1.724 177.998 176.300 -0.044 0.000 0.972 40 D CA 0.561 54.591 54.000 0.050 0.000 0.835 40 D CB -0.230 40.724 40.800 0.258 0.000 0.966 40 D HN 0.108 nan 8.370 nan 0.000 0.476 41 F N 0.753 120.508 119.950 -0.325 0.000 2.060 41 F HA -0.171 4.384 4.527 0.047 0.000 0.295 41 F C 2.110 177.553 175.800 -0.595 0.000 1.120 41 F CA 1.049 58.677 58.000 -0.621 0.000 1.205 41 F CB -0.569 37.813 39.000 -1.030 0.000 0.986 41 F HN -0.154 nan 8.300 nan 0.000 0.470 42 F N 2.241 121.444 119.950 -1.245 0.000 2.171 42 F HA -0.179 4.374 4.527 0.044 0.000 0.300 42 F C 2.559 177.657 175.800 -1.171 0.000 1.090 42 F CA 2.154 59.245 58.000 -1.516 0.000 1.293 42 F CB -0.721 37.334 39.000 -1.574 0.000 1.013 42 F HN 0.134 nan 8.300 nan 0.000 0.486 43 K N 0.167 120.154 120.400 -0.689 0.000 2.360 43 K HA -0.042 4.305 4.320 0.045 0.000 0.201 43 K C 1.990 178.238 176.600 -0.587 0.000 1.046 43 K CA 1.119 57.082 56.287 -0.539 0.000 0.945 43 K CB -0.598 31.734 32.500 -0.281 0.000 0.750 43 K HN 0.231 nan 8.250 nan 0.000 0.464 44 A N 1.629 124.038 122.820 -0.685 0.000 1.873 44 A HA -0.076 4.271 4.320 0.045 0.000 0.215 44 A C 1.844 179.092 177.584 -0.560 0.000 1.186 44 A CA 1.402 53.047 52.037 -0.654 0.000 0.616 44 A CB -0.591 17.801 19.000 -1.014 0.000 0.823 44 A HN 0.634 nan 8.150 nan 0.000 0.442 45 F N -0.312 119.270 119.950 -0.614 0.000 2.712 45 F HA 0.304 4.858 4.527 0.046 0.000 0.297 45 F C 0.988 176.572 175.800 -0.360 0.000 1.114 45 F CA -0.172 57.607 58.000 -0.368 0.000 1.305 45 F CB -0.768 38.134 39.000 -0.163 0.000 1.086 45 F HN 0.070 nan 8.300 nan 0.000 0.599 46 S N 0.844 115.762 115.700 -1.303 0.000 2.552 46 S HA 0.153 4.650 4.470 0.045 0.000 0.289 46 S C -0.085 174.351 174.600 -0.275 0.000 1.304 46 S CA -0.188 57.397 58.200 -1.025 0.000 1.063 46 S CB -0.544 61.601 63.200 -1.758 0.000 0.848 46 S HN 0.425 nan 8.310 nan 0.000 0.499 47 F N -0.623 119.184 119.950 -0.239 0.000 3.058 47 F HA -0.149 4.405 4.527 0.045 0.000 0.295 47 F C 0.339 176.083 175.800 -0.094 0.000 0.875 47 F CA 1.021 58.950 58.000 -0.119 0.000 1.150 47 F CB -1.921 37.006 39.000 -0.121 0.000 1.175 47 F HN 0.693 nan 8.300 nan 0.000 0.599 48 K N -0.633 119.778 120.400 0.019 0.000 2.512 48 K HA 0.452 4.799 4.320 0.045 0.000 0.263 48 K C -0.205 176.406 176.600 0.018 0.000 0.966 48 K CA -1.288 55.007 56.287 0.015 0.000 0.851 48 K CB 1.152 33.645 32.500 -0.013 0.000 1.395 48 K HN -0.143 nan 8.250 nan 0.000 0.440 49 N N 1.683 120.390 118.700 0.012 0.000 2.453 49 N HA 0.052 4.819 4.740 0.045 0.000 0.253 49 N C -1.908 173.609 175.510 0.011 0.000 1.252 49 N CA -1.388 51.667 53.050 0.009 0.000 0.917 49 N CB 0.328 38.812 38.487 -0.006 0.000 1.117 49 N HN 0.293 nan 8.380 nan 0.000 0.442 50 P HA -0.028 nan 4.420 nan 0.000 0.216 50 P C 0.511 177.739 177.300 -0.121 0.000 1.150 50 P CA 1.174 64.283 63.100 0.016 0.000 0.837 50 P CB 0.237 31.959 31.700 0.036 0.000 0.786 51 c N -1.047 117.461 118.600 -0.154 0.000 2.693 51 c HA 0.185 4.782 4.570 0.045 0.000 0.286 51 c C 1.032 175.062 174.090 -0.101 0.000 1.277 51 c CA -0.293 55.916 56.329 -0.200 0.000 1.705 51 c CB -1.876 40.530 42.510 -0.173 0.000 1.879 51 c HN 0.169 nan 8.230 nan 0.000 0.607 52 D N 1.682 122.049 120.400 -0.055 0.000 2.767 52 D HA 0.381 5.048 4.640 0.045 0.000 0.241 52 D C -0.215 176.077 176.300 -0.013 0.000 1.187 52 D CA 0.461 54.444 54.000 -0.029 0.000 0.999 52 D CB -0.288 40.501 40.800 -0.019 0.000 1.042 52 D HN 0.351 nan 8.370 nan 0.000 0.510 53 L N 1.201 122.422 121.223 -0.004 0.000 2.409 53 L HA 0.521 4.888 4.340 0.045 0.000 0.255 53 L C -0.648 176.248 176.870 0.043 0.000 1.027 53 L CA -0.989 53.871 54.840 0.034 0.000 0.834 53 L CB 2.307 44.430 42.059 0.106 0.000 1.426 53 L HN 0.138 nan 8.230 nan 0.000 0.411 54 D N -0.682 119.757 120.400 0.065 0.000 2.812 54 D HA 0.239 4.906 4.640 0.045 0.000 0.318 54 D C 0.530 176.897 176.300 0.112 0.000 1.234 54 D CA -0.774 53.270 54.000 0.074 0.000 0.989 54 D CB 0.788 41.613 40.800 0.043 0.000 1.442 54 D HN 0.156 nan 8.370 nan 0.000 0.537 55 L N -0.113 121.165 121.223 0.091 0.000 2.187 55 L HA 0.023 4.390 4.340 0.045 0.000 0.213 55 L C 1.966 178.898 176.870 0.102 0.000 1.100 55 L CA 2.289 57.182 54.840 0.088 0.000 0.765 55 L CB -1.102 40.996 42.059 0.064 0.000 0.904 55 L HN 0.802 nan 8.230 nan 0.000 0.437 56 G N -2.248 106.602 108.800 0.084 0.000 2.985 56 G HA2 -0.049 3.938 3.960 0.045 0.000 0.209 56 G HA3 -0.049 3.938 3.960 0.045 0.000 0.209 56 G C 1.564 176.515 174.900 0.085 0.000 1.165 56 G CA 0.457 45.606 45.100 0.082 0.000 0.776 56 G HN 0.357 nan 8.290 nan 0.000 0.541 57 S N 0.355 116.100 115.700 0.075 0.000 2.359 57 S HA -0.156 4.341 4.470 0.045 0.000 0.224 57 S C 1.654 176.210 174.600 -0.074 0.000 1.035 57 S CA 0.997 59.173 58.200 -0.039 0.000 1.018 57 S CB -0.386 62.745 63.200 -0.115 0.000 0.876 57 S HN 0.521 nan 8.310 nan 0.000 0.448 58 Y N 1.473 121.893 120.300 0.200 0.000 2.466 58 Y HA 0.252 4.830 4.550 0.048 0.000 0.272 58 Y C 1.997 178.101 175.900 0.339 0.000 1.169 58 Y CA -0.302 57.974 58.100 0.295 0.000 1.285 58 Y CB -0.072 38.674 38.460 0.478 0.000 1.078 58 Y HN 0.079 nan 8.280 nan 0.000 0.523 59 K N 0.806 121.409 120.400 0.338 0.000 2.089 59 K HA -0.262 4.085 4.320 0.045 0.000 0.210 59 K C 0.802 177.533 176.600 0.218 0.000 1.048 59 K CA 2.274 58.718 56.287 0.261 0.000 0.926 59 K CB -0.113 32.472 32.500 0.141 0.000 0.714 59 K HN 0.333 nan 8.250 nan 0.000 0.448 60 D N -0.348 120.153 120.400 0.169 0.000 2.149 60 D HA -0.118 4.549 4.640 0.045 0.000 0.201 60 D C 1.602 177.997 176.300 0.157 0.000 0.972 60 D CA 0.600 54.677 54.000 0.128 0.000 0.835 60 D CB -0.348 40.504 40.800 0.086 0.000 0.966 60 D HN 0.174 nan 8.370 nan 0.000 0.476 61 F N 0.782 120.761 119.950 0.048 0.000 2.046 61 F HA -0.233 4.320 4.527 0.043 0.000 0.297 61 F C 1.952 177.708 175.800 -0.074 0.000 1.123 61 F CA 1.393 59.387 58.000 -0.009 0.000 1.199 61 F CB -0.600 38.398 39.000 -0.003 0.000 0.972 61 F HN -0.144 nan 8.300 nan 0.000 0.474 62 F N 0.621 120.565 119.950 -0.010 0.000 2.134 62 F HA -0.165 4.387 4.527 0.043 0.000 0.299 62 F C 2.605 178.324 175.800 -0.136 0.000 1.097 62 F CA 1.838 59.727 58.000 -0.185 0.000 1.264 62 F CB -1.528 37.445 39.000 -0.045 0.000 1.001 62 F HN -0.086 nan 8.300 nan 0.000 0.479 63 T N -0.673 113.945 114.554 0.107 0.000 2.624 63 T HA -0.251 4.126 4.350 0.045 0.000 0.268 63 T C 2.264 176.961 174.700 -0.005 0.000 1.041 63 T CA 2.058 64.189 62.100 0.052 0.000 1.159 63 T CB -0.608 68.295 68.868 0.059 0.000 0.863 63 T HN 0.202 nan 8.240 nan 0.000 0.434 64 S N 0.974 116.643 115.700 -0.052 0.000 2.382 64 S HA 0.046 4.543 4.470 0.045 0.000 0.228 64 S C 2.250 176.770 174.600 -0.134 0.000 1.027 64 S CA 0.934 59.092 58.200 -0.070 0.000 0.991 64 S CB -0.296 62.880 63.200 -0.039 0.000 0.823 64 S HN 0.600 nan 8.310 nan 0.000 0.469 65 A N 0.285 122.929 122.820 -0.293 0.000 2.275 65 A HA 0.262 4.609 4.320 0.045 0.000 0.212 65 A C 0.880 178.380 177.584 -0.140 0.000 1.201 65 A CA -0.060 51.782 52.037 -0.325 0.000 0.843 65 A CB -0.063 18.484 19.000 -0.755 0.000 0.873 65 A HN 0.350 nan 8.150 nan 0.000 0.492 66 Q N 0.996 120.767 119.800 -0.049 0.000 2.304 66 Q HA 0.374 4.741 4.340 0.045 0.000 0.260 66 Q C -0.520 175.499 176.000 0.032 0.000 0.965 66 Q CA 0.522 56.346 55.803 0.034 0.000 0.898 66 Q CB 0.375 29.160 28.738 0.077 0.000 1.196 66 Q HN 0.566 nan 8.270 nan 0.000 0.402 67 Q N 2.229 122.060 119.800 0.053 0.000 2.274 67 Q HA 0.313 4.680 4.340 0.045 0.000 0.260 67 Q C -0.789 175.245 176.000 0.058 0.000 0.974 67 Q CA -0.682 55.153 55.803 0.053 0.000 0.876 67 Q CB 1.716 30.491 28.738 0.062 0.000 1.297 67 Q HN 0.600 nan 8.270 nan 0.000 0.446 68 Q N 1.436 121.262 119.800 0.043 0.000 2.386 68 Q HA 0.137 4.504 4.340 0.045 0.000 0.282 68 Q C -0.804 175.214 176.000 0.029 0.000 1.050 68 Q CA 0.480 56.301 55.803 0.031 0.000 0.918 68 Q CB 0.494 29.245 28.738 0.022 0.000 1.266 68 Q HN 0.408 nan 8.270 nan 0.000 0.423 69 L N 3.720 124.948 121.223 0.009 0.000 2.346 69 L HA 0.543 4.910 4.340 0.045 0.000 0.274 69 L C -2.157 174.704 176.870 -0.015 0.000 1.007 69 L CA -2.476 52.365 54.840 0.001 0.000 0.818 69 L CB 1.373 43.413 42.059 -0.032 0.000 1.284 69 L HN 0.487 nan 8.230 nan 0.000 0.424 70 P HA 0.148 nan 4.420 nan 0.000 0.276 70 P C -0.743 176.541 177.300 -0.027 0.000 1.230 70 P CA -0.478 62.614 63.100 -0.013 0.000 0.776 70 P CB 0.739 32.436 31.700 -0.005 0.000 0.888 71 K N 2.686 123.069 120.400 -0.028 0.000 2.527 71 K HA -0.083 4.264 4.320 0.045 0.000 0.278 71 K C 0.808 177.390 176.600 -0.031 0.000 0.981 71 K CA 0.460 56.727 56.287 -0.033 0.000 1.009 71 K CB -0.087 32.398 32.500 -0.026 0.000 0.895 71 K HN 0.472 nan 8.250 nan 0.000 0.493 72 N N 1.334 120.016 118.700 -0.030 0.000 2.857 72 N HA -0.219 4.548 4.740 0.045 0.000 0.242 72 N C -0.160 175.357 175.510 0.012 0.000 0.983 72 N CA 1.527 54.570 53.050 -0.012 0.000 0.934 72 N CB -0.626 37.852 38.487 -0.015 0.000 1.115 72 N HN 0.608 nan 8.380 nan 0.000 0.593 73 K N 0.058 120.458 120.400 0.000 0.000 2.358 73 K HA 0.228 4.576 4.320 0.045 0.000 0.200 73 K C 0.208 176.859 176.600 0.085 0.000 1.030 73 K CA -0.041 56.272 56.287 0.043 0.000 1.097 73 K CB 1.234 33.727 32.500 -0.011 0.000 0.862 73 K HN -0.069 nan 8.250 nan 0.000 0.534 74 V N 3.289 123.182 119.914 -0.035 0.000 2.521 74 V HA 0.080 4.227 4.120 0.045 0.000 0.286 74 V C 0.052 175.997 176.094 -0.247 0.000 1.034 74 V CA 0.227 62.413 62.300 -0.189 0.000 1.045 74 V CB 0.696 32.273 31.823 -0.410 0.000 0.974 74 V HN 0.265 nan 8.190 nan 0.000 0.480 75 M N 6.199 125.644 119.600 -0.258 0.000 2.465 75 M HA 0.665 5.172 4.480 0.045 0.000 0.316 75 M C -1.832 174.283 176.300 -0.308 0.000 1.121 75 M CA -0.336 54.791 55.300 -0.288 0.000 0.934 75 M CB 1.858 34.322 32.600 -0.228 0.000 1.692 75 M HN 0.422 nan 8.290 nan 0.000 0.444 76 F N 3.004 123.078 119.950 0.207 0.000 2.541 76 F HA 0.800 5.356 4.527 0.049 0.000 0.331 76 F C -0.687 175.277 175.800 0.274 0.000 1.057 76 F CA -0.404 57.745 58.000 0.248 0.000 0.975 76 F CB 1.385 40.536 39.000 0.251 0.000 1.246 76 F HN 0.651 nan 8.300 nan 0.000 0.484 77 W N -0.444 121.067 121.300 0.351 0.000 3.256 77 W HA 0.730 5.432 4.660 0.070 0.000 0.324 77 W C -2.118 174.497 176.519 0.160 0.000 1.196 77 W CA -1.206 56.193 57.345 0.089 0.000 1.206 77 W CB 1.357 30.794 29.460 -0.039 0.000 1.385 77 W HN 0.383 nan 8.180 nan 0.000 0.522 78 S N 1.389 117.253 115.700 0.274 0.000 2.647 78 S HA 0.608 5.105 4.470 0.045 0.000 0.300 78 S C 0.524 175.293 174.600 0.281 0.000 1.129 78 S CA 0.100 58.462 58.200 0.270 0.000 1.029 78 S CB 1.300 64.618 63.200 0.198 0.000 1.007 78 S HN 1.510 nan 8.310 nan 0.000 0.484 79 G N 1.358 110.393 108.800 0.392 0.000 2.176 79 G HA2 -0.241 3.746 3.960 0.045 0.000 0.253 79 G HA3 -0.241 3.746 3.960 0.045 0.000 0.253 79 G C 0.288 175.290 174.900 0.169 0.000 0.979 79 G CA 0.275 45.512 45.100 0.229 0.000 0.641 79 G HN 1.753 nan 8.290 nan 0.000 0.530 80 V N -3.505 116.526 119.914 0.194 0.000 2.965 80 V HA 0.572 4.719 4.120 0.045 0.000 0.403 80 V C 1.104 177.132 176.094 -0.110 0.000 1.393 80 V CA 0.063 62.386 62.300 0.037 0.000 1.554 80 V CB -0.516 31.301 31.823 -0.010 0.000 1.360 80 V HN 0.440 nan 8.190 nan 0.000 0.657 81 Y N 1.988 122.053 120.300 -0.393 0.000 2.040 81 Y HA -0.225 4.349 4.550 0.040 0.000 0.275 81 Y C 2.030 177.749 175.900 -0.302 0.000 1.171 81 Y CA 2.773 60.424 58.100 -0.749 0.000 1.123 81 Y CB 0.057 38.069 38.460 -0.747 0.000 0.963 81 Y HN 0.489 nan 8.280 nan 0.000 0.493 82 D N -0.135 120.318 120.400 0.089 0.000 2.078 82 D HA -0.167 4.500 4.640 0.045 0.000 0.193 82 D C 1.974 178.270 176.300 -0.007 0.000 0.990 82 D CA 1.869 55.917 54.000 0.081 0.000 0.827 82 D CB -0.485 40.348 40.800 0.055 0.000 0.975 82 D HN 0.454 nan 8.370 nan 0.000 0.451 83 E N 1.252 121.433 120.200 -0.032 0.000 2.070 83 E HA -0.152 4.226 4.350 0.045 0.000 0.197 83 E C 2.083 178.654 176.600 -0.049 0.000 1.004 83 E CA 1.454 57.833 56.400 -0.036 0.000 0.805 83 E CB -0.428 29.238 29.700 -0.055 0.000 0.744 83 E HN 0.269 nan 8.360 nan 0.000 0.451 84 A N 0.585 123.321 122.820 -0.139 0.000 1.883 84 A HA -0.252 4.095 4.320 0.045 0.000 0.217 84 A C 1.833 179.260 177.584 -0.261 0.000 1.186 84 A CA 2.061 53.980 52.037 -0.197 0.000 0.624 84 A CB -0.890 17.926 19.000 -0.307 0.000 0.822 84 A HN 0.333 nan 8.150 nan 0.000 0.444 85 H N -0.282 118.600 119.070 -0.314 0.000 2.389 85 H HA -0.058 4.512 4.556 0.023 0.000 0.299 85 H C 1.677 176.965 175.328 -0.066 0.000 1.081 85 H CA 1.442 57.345 56.048 -0.241 0.000 1.345 85 H CB -0.018 29.491 29.762 -0.420 0.000 1.393 85 H HN 0.431 nan 8.280 nan 0.000 0.520 86 D N -0.258 120.184 120.400 0.071 0.000 2.097 86 D HA -0.189 4.478 4.640 0.045 0.000 0.195 86 D C 1.901 178.279 176.300 0.131 0.000 0.989 86 D CA 1.081 55.136 54.000 0.092 0.000 0.827 86 D CB -0.482 40.369 40.800 0.084 0.000 0.966 86 D HN 0.359 nan 8.370 nan 0.000 0.456 87 Y N 1.553 121.856 120.300 0.006 0.000 2.200 87 Y HA -0.083 4.485 4.550 0.030 0.000 0.290 87 Y C 2.208 178.172 175.900 0.107 0.000 1.137 87 Y CA 1.348 59.475 58.100 0.045 0.000 1.163 87 Y CB -0.481 37.993 38.460 0.024 0.000 0.988 87 Y HN -0.062 nan 8.280 nan 0.000 0.518 88 A N 0.128 122.972 122.820 0.041 0.000 2.019 88 A HA -0.213 4.134 4.320 0.045 0.000 0.219 88 A C 1.256 178.837 177.584 -0.005 0.000 1.164 88 A CA 1.275 53.336 52.037 0.041 0.000 0.644 88 A CB -0.931 18.089 19.000 0.033 0.000 0.805 88 A HN 0.734 nan 8.150 nan 0.000 0.449 89 N N -1.387 117.322 118.700 0.014 0.000 2.746 89 N HA -0.172 4.595 4.740 0.045 0.000 0.250 89 N C -0.368 175.171 175.510 0.048 0.000 1.055 89 N CA 0.360 53.419 53.050 0.014 0.000 0.699 89 N CB -1.507 36.954 38.487 -0.043 0.000 0.919 89 N HN 0.483 nan 8.380 nan 0.000 0.548 90 T N -1.477 113.142 114.554 0.109 0.000 3.795 90 T HA -0.161 4.217 4.350 0.045 0.000 0.370 90 T C 1.269 176.108 174.700 0.232 0.000 0.761 90 T CA 1.606 63.817 62.100 0.185 0.000 1.923 90 T CB -1.952 66.978 68.868 0.102 0.000 1.795 90 T HN 1.293 nan 8.240 nan 0.000 0.762 91 G N 0.498 109.416 108.800 0.197 0.000 2.225 91 G HA2 -0.374 3.613 3.960 0.045 0.000 0.254 91 G HA3 -0.374 3.613 3.960 0.045 0.000 0.254 91 G C 0.863 175.803 174.900 0.065 0.000 0.988 91 G CA 0.621 45.828 45.100 0.179 0.000 0.625 91 G HN 0.669 nan 8.290 nan 0.000 0.527 92 R N 0.072 120.582 120.500 0.017 0.000 2.193 92 R HA 0.221 4.588 4.340 0.045 0.000 0.213 92 R C 2.292 178.519 176.300 -0.122 0.000 1.055 92 R CA 1.349 57.423 56.100 -0.044 0.000 0.995 92 R CB -0.024 30.248 30.300 -0.047 0.000 0.893 92 R HN 0.458 nan 8.270 nan 0.000 0.459 93 K N -1.014 119.283 120.400 -0.172 0.000 2.362 93 K HA 0.116 4.463 4.320 0.045 0.000 0.203 93 K C -0.525 175.775 176.600 -0.499 0.000 1.198 93 K CA 0.401 56.463 56.287 -0.375 0.000 0.908 93 K CB 0.683 32.893 32.500 -0.483 0.000 1.236 93 K HN -0.100 nan 8.250 nan 0.000 0.487 94 Y N 0.442 120.669 120.300 -0.123 0.000 2.545 94 Y HA 0.402 4.970 4.550 0.031 0.000 0.348 94 Y C -0.205 175.673 175.900 -0.037 0.000 1.002 94 Y CA -1.253 56.797 58.100 -0.084 0.000 1.039 94 Y CB 1.485 39.888 38.460 -0.095 0.000 1.271 94 Y HN -0.141 nan 8.280 nan 0.000 0.467 95 I N 1.939 122.602 120.570 0.155 0.000 2.428 95 I HA 0.389 4.586 4.170 0.045 0.000 0.296 95 I C 0.304 176.512 176.117 0.152 0.000 0.985 95 I CA -0.373 61.003 61.300 0.126 0.000 1.260 95 I CB 1.587 39.654 38.000 0.110 0.000 1.389 95 I HN 0.775 nan 8.210 nan 0.000 0.484 96 T N 2.149 116.785 114.554 0.137 0.000 2.926 96 T HA 0.366 4.743 4.350 0.045 0.000 0.289 96 T C 0.787 175.515 174.700 0.046 0.000 1.054 96 T CA -0.735 61.448 62.100 0.137 0.000 1.015 96 T CB 1.677 70.564 68.868 0.032 0.000 1.167 96 T HN 0.366 nan 8.240 nan 0.000 0.526 97 L N 0.689 121.747 121.223 -0.275 0.000 2.079 97 L HA 0.048 4.415 4.340 0.045 0.000 0.210 97 L C 2.074 178.972 176.870 0.047 0.000 1.081 97 L CA 1.940 56.486 54.840 -0.491 0.000 0.752 97 L CB -1.162 40.570 42.059 -0.545 0.000 0.896 97 L HN 0.779 nan 8.230 nan 0.000 0.433 98 E N -0.117 120.220 120.200 0.229 0.000 2.472 98 E HA -0.131 4.246 4.350 0.045 0.000 0.200 98 E C 1.430 178.214 176.600 0.307 0.000 1.046 98 E CA 0.891 57.477 56.400 0.309 0.000 0.871 98 E CB -0.282 29.603 29.700 0.310 0.000 0.806 98 E HN 0.593 nan 8.360 nan 0.000 0.533 99 D N -0.245 120.257 120.400 0.170 0.000 2.346 99 D HA -0.016 4.651 4.640 0.045 0.000 0.206 99 D C 0.645 176.814 176.300 -0.217 0.000 1.001 99 D CA 0.547 54.481 54.000 -0.110 0.000 0.871 99 D CB 0.146 40.818 40.800 -0.214 0.000 0.943 99 D HN 0.233 nan 8.370 nan 0.000 0.518 100 T N -1.029 113.534 114.554 0.016 0.000 2.849 100 T HA 0.171 4.548 4.350 0.045 0.000 0.284 100 T C 1.390 176.055 174.700 -0.058 0.000 1.004 100 T CA -0.745 61.370 62.100 0.025 0.000 1.021 100 T CB 1.790 70.712 68.868 0.091 0.000 1.013 100 T HN -0.183 nan 8.240 nan 0.000 0.527 101 L N 1.924 122.964 121.223 -0.306 0.000 1.989 101 L HA 0.079 4.447 4.340 0.045 0.000 0.211 101 L C -0.582 176.160 176.870 -0.214 0.000 1.071 101 L CA 1.871 56.306 54.840 -0.675 0.000 0.749 101 L CB -1.368 40.308 42.059 -0.639 0.000 0.890 101 L HN 0.610 nan 8.230 nan 0.000 0.431 102 P HA -0.070 nan 4.420 nan 0.000 0.219 102 P C 1.587 179.076 177.300 0.315 0.000 1.150 102 P CA 1.857 65.054 63.100 0.162 0.000 0.814 102 P CB -0.280 31.537 31.700 0.195 0.000 0.787 103 G N -0.941 108.059 108.800 0.334 0.000 2.403 103 G HA2 -0.272 3.715 3.960 0.045 0.000 0.216 103 G HA3 -0.272 3.715 3.960 0.045 0.000 0.216 103 G C 1.626 176.785 174.900 0.432 0.000 1.154 103 G CA 0.286 45.689 45.100 0.506 0.000 0.784 103 G HN 0.186 nan 8.290 nan 0.000 0.538 104 Y N 1.066 121.478 120.300 0.187 0.000 2.181 104 Y HA -0.060 4.511 4.550 0.036 0.000 0.288 104 Y C 2.835 178.796 175.900 0.100 0.000 1.146 104 Y CA 1.774 59.983 58.100 0.182 0.000 1.164 104 Y CB -0.045 38.570 38.460 0.259 0.000 0.982 104 Y HN 0.136 nan 8.280 nan 0.000 0.515 105 M N -1.212 118.477 119.600 0.149 0.000 2.200 105 M HA -0.145 4.362 4.480 0.045 0.000 0.265 105 M C 1.050 177.280 176.300 -0.117 0.000 1.066 105 M CA 1.010 56.254 55.300 -0.095 0.000 1.127 105 M CB -0.034 32.313 32.600 -0.423 0.000 1.379 105 M HN 0.206 nan 8.290 nan 0.000 0.420 106 L N -0.726 120.510 121.223 0.021 0.000 2.664 106 L HA 0.198 4.565 4.340 0.045 0.000 0.233 106 L C 0.456 177.550 176.870 0.373 0.000 1.113 106 L CA 0.157 55.018 54.840 0.036 0.000 0.896 106 L CB -1.394 40.509 42.059 -0.260 0.000 1.163 106 L HN 0.200 nan 8.230 nan 0.000 0.497 107 N N 0.486 119.419 118.700 0.388 0.000 2.356 107 N HA -0.094 4.673 4.740 0.045 0.000 0.252 107 N C 1.150 176.755 175.510 0.158 0.000 1.241 107 N CA 1.034 54.278 53.050 0.323 0.000 0.861 107 N CB 0.554 39.148 38.487 0.178 0.000 1.075 107 N HN 0.100 nan 8.380 nan 0.000 0.461 108 S N -0.404 115.359 115.700 0.105 0.000 2.608 108 S HA -0.205 4.292 4.470 0.045 0.000 0.256 108 S C 0.221 174.879 174.600 0.097 0.000 1.270 108 S CA 0.709 58.926 58.200 0.029 0.000 1.465 108 S CB -1.359 61.828 63.200 -0.022 0.000 1.833 108 S HN 0.538 nan 8.310 nan 0.000 0.641 109 L N 1.256 122.612 121.223 0.221 0.000 2.453 109 L HA 0.525 4.892 4.340 0.045 0.000 0.261 109 L C 0.275 177.330 176.870 0.308 0.000 1.179 109 L CA -0.295 54.705 54.840 0.267 0.000 0.813 109 L CB 0.767 42.992 42.059 0.277 0.000 1.110 109 L HN 0.046 nan 8.230 nan 0.000 0.466 110 V N 0.958 121.031 119.914 0.266 0.000 2.525 110 V HA 0.463 4.610 4.120 0.045 0.000 0.299 110 V C -1.059 175.172 176.094 0.228 0.000 1.034 110 V CA -0.425 61.920 62.300 0.075 0.000 0.863 110 V CB 1.574 33.379 31.823 -0.030 0.000 0.999 110 V HN 0.867 nan 8.190 nan 0.000 0.423 111 W N 4.702 125.912 121.300 -0.149 0.000 3.118 111 W HA 0.827 5.512 4.660 0.042 0.000 0.328 111 W C -1.082 175.316 176.519 -0.201 0.000 1.239 111 W CA -0.983 56.279 57.345 -0.139 0.000 1.176 111 W CB 1.135 30.470 29.460 -0.209 0.000 1.433 111 W HN 0.802 nan 8.180 nan 0.000 0.562 112 c N 0.748 119.357 118.600 0.014 0.000 3.307 112 c HA 0.946 5.543 4.570 0.045 0.000 0.333 112 c C 0.534 174.806 174.090 0.304 0.000 1.291 112 c CA -0.186 56.185 56.329 0.071 0.000 1.273 112 c CB 1.261 43.885 42.510 0.189 0.000 1.580 112 c HN 1.407 nan 8.230 nan 0.000 0.481 113 G N 0.548 109.567 108.800 0.364 0.000 2.580 113 G HA2 0.637 4.624 3.960 0.045 0.000 0.278 113 G HA3 0.637 4.624 3.960 0.045 0.000 0.278 113 G C -0.910 174.076 174.900 0.143 0.000 1.212 113 G CA -0.025 45.278 45.100 0.338 0.000 0.939 113 G HN 1.363 nan 8.290 nan 0.000 0.513 114 Q N -1.644 118.175 119.800 0.031 0.000 2.527 114 Q HA 0.376 4.743 4.340 0.045 0.000 0.280 114 Q C 0.193 176.158 176.000 -0.059 0.000 0.977 114 Q CA -0.978 54.818 55.803 -0.011 0.000 0.837 114 Q CB 1.511 30.233 28.738 -0.027 0.000 1.454 114 Q HN 0.404 nan 8.270 nan 0.000 0.387 115 R N 0.270 120.766 120.500 -0.007 0.000 2.115 115 R HA 0.099 4.467 4.340 0.045 0.000 0.230 115 R C 0.625 176.971 176.300 0.078 0.000 1.111 115 R CA 1.364 57.491 56.100 0.045 0.000 0.976 115 R CB 0.009 30.339 30.300 0.050 0.000 0.870 115 R HN 0.672 nan 8.270 nan 0.000 0.445 116 A N 1.329 124.161 122.820 0.020 0.000 2.287 116 A HA 0.131 4.478 4.320 0.045 0.000 0.273 116 A C 0.007 177.589 177.584 -0.004 0.000 1.091 116 A CA -0.549 51.515 52.037 0.045 0.000 0.817 116 A CB 0.245 19.254 19.000 0.016 0.000 1.069 116 A HN 0.211 nan 8.150 nan 0.000 0.492 117 N N 0.702 119.457 118.700 0.091 0.000 2.407 117 N HA 0.046 4.813 4.740 0.045 0.000 0.250 117 N C -1.585 173.894 175.510 -0.052 0.000 1.236 117 N CA -0.671 52.430 53.050 0.085 0.000 0.879 117 N CB 0.761 39.352 38.487 0.173 0.000 1.088 117 N HN 0.375 nan 8.380 nan 0.000 0.450 118 P HA 0.087 nan 4.420 nan 0.000 0.249 118 P C 0.537 177.708 177.300 -0.216 0.000 1.241 118 P CA 0.529 63.631 63.100 0.003 0.000 0.781 118 P CB 0.158 31.865 31.700 0.010 0.000 1.088 119 G N -0.069 108.304 108.800 -0.711 0.000 2.195 119 G HA2 -0.234 3.753 3.960 0.045 0.000 0.246 119 G HA3 -0.234 3.753 3.960 0.045 0.000 0.246 119 G C -0.131 174.575 174.900 -0.325 0.000 0.984 119 G CA 0.138 44.433 45.100 -1.342 0.000 0.633 119 G HN 0.508 nan 8.290 nan 0.000 0.525 120 F N -0.791 119.061 119.950 -0.163 0.000 2.626 120 F HA 0.812 5.366 4.527 0.045 0.000 0.311 120 F C -0.985 174.879 175.800 0.107 0.000 1.088 120 F CA -2.776 55.292 58.000 0.113 0.000 0.949 120 F CB 0.991 40.256 39.000 0.442 0.000 1.322 120 F HN -0.045 nan 8.300 nan 0.000 0.461 121 N N 1.409 120.164 118.700 0.092 0.000 2.437 121 N HA 0.245 5.012 4.740 0.045 0.000 0.259 121 N C -0.214 175.294 175.510 -0.003 0.000 0.983 121 N CA -0.162 52.870 53.050 -0.029 0.000 0.937 121 N CB 1.237 39.755 38.487 0.051 0.000 1.122 121 N HN 0.873 nan 8.380 nan 0.000 0.499 122 E N 1.718 121.850 120.200 -0.114 0.000 2.474 122 E HA 0.076 4.453 4.350 0.045 0.000 0.195 122 E C 0.650 177.258 176.600 0.013 0.000 1.039 122 E CA 0.197 56.586 56.400 -0.020 0.000 0.881 122 E CB 0.644 30.297 29.700 -0.079 0.000 0.970 122 E HN 0.463 nan 8.360 nan 0.000 0.486 123 K N 0.109 120.509 120.400 0.001 0.000 2.190 123 K HA 0.167 4.514 4.320 0.045 0.000 0.202 123 K C 0.711 177.324 176.600 0.022 0.000 1.045 123 K CA 0.415 56.707 56.287 0.009 0.000 0.976 123 K CB 0.838 33.336 32.500 -0.003 0.000 0.849 123 K HN -0.017 nan 8.250 nan 0.000 0.468 124 V N -0.017 119.914 119.914 0.029 0.000 3.147 124 V HA 0.335 4.482 4.120 0.045 0.000 0.299 124 V C -1.963 174.161 176.094 0.050 0.000 1.302 124 V CA -0.840 61.480 62.300 0.034 0.000 1.015 124 V CB 2.201 34.041 31.823 0.029 0.000 1.086 124 V HN 0.234 nan 8.190 nan 0.000 0.437 125 c N 6.248 124.876 118.600 0.046 0.000 2.455 125 c HA 0.520 5.117 4.570 0.045 0.000 0.321 125 c C -2.514 171.654 174.090 0.131 0.000 1.102 125 c CA -1.119 55.253 56.329 0.072 0.000 1.413 125 c CB 0.806 43.288 42.510 -0.047 0.000 1.952 125 c HN 0.859 nan 8.230 nan 0.000 0.428 126 P HA -0.079 nan 4.420 nan 0.000 0.263 126 P C -0.232 177.243 177.300 0.292 0.000 1.145 126 P CA 0.903 64.119 63.100 0.193 0.000 0.755 126 P CB 0.470 32.256 31.700 0.143 0.000 0.746 127 D N 4.243 124.742 120.400 0.166 0.000 2.419 127 D HA -0.103 4.564 4.640 0.045 0.000 0.281 127 D C 1.032 177.472 176.300 0.233 0.000 1.398 127 D CA 0.214 54.305 54.000 0.151 0.000 1.047 127 D CB -0.175 40.676 40.800 0.085 0.000 1.115 127 D HN 0.256 nan 8.370 nan 0.000 0.540 128 F N 1.753 121.701 119.950 -0.004 0.000 2.323 128 F HA -0.213 4.343 4.527 0.047 0.000 0.301 128 F C 2.120 177.936 175.800 0.026 0.000 1.060 128 F CA 0.792 58.796 58.000 0.006 0.000 1.398 128 F CB -0.203 38.798 39.000 0.002 0.000 1.075 128 F HN 0.267 nan 8.300 nan 0.000 0.540 129 K N -0.528 119.975 120.400 0.172 0.000 2.515 129 K HA -0.085 4.262 4.320 0.045 0.000 0.196 129 K C 1.513 178.141 176.600 0.047 0.000 1.038 129 K CA 1.434 57.781 56.287 0.099 0.000 0.967 129 K CB -1.407 31.144 32.500 0.086 0.000 0.780 129 K HN 0.370 nan 8.250 nan 0.000 0.483 130 T N -1.672 112.900 114.554 0.029 0.000 3.085 130 T HA 0.038 4.415 4.350 0.045 0.000 0.263 130 T C 1.208 175.876 174.700 -0.053 0.000 1.127 130 T CA -0.099 61.996 62.100 -0.008 0.000 1.103 130 T CB -0.304 68.561 68.868 -0.003 0.000 0.921 130 T HN 0.116 nan 8.240 nan 0.000 0.510 131 c N 2.179 120.722 118.600 -0.096 0.000 2.397 131 c HA 0.607 5.204 4.570 0.045 0.000 0.343 131 c C -2.173 171.869 174.090 -0.080 0.000 1.188 131 c CA -1.803 54.436 56.329 -0.150 0.000 1.992 131 c CB 1.246 43.551 42.510 -0.341 0.000 2.358 131 c HN 0.288 nan 8.230 nan 0.000 0.518 132 P HA -0.024 nan 4.420 nan 0.000 0.267 132 P C 0.754 178.047 177.300 -0.013 0.000 1.201 132 P CA 0.352 63.433 63.100 -0.031 0.000 0.775 132 P CB 0.414 32.097 31.700 -0.030 0.000 0.854 133 V N 2.340 122.261 119.914 0.012 0.000 2.407 133 V HA -0.250 3.897 4.120 0.045 0.000 0.248 133 V C 2.095 178.225 176.094 0.059 0.000 1.055 133 V CA 2.235 64.560 62.300 0.041 0.000 1.049 133 V CB -1.003 30.840 31.823 0.033 0.000 0.662 133 V HN 0.665 nan 8.190 nan 0.000 0.455 134 Q N 0.119 119.945 119.800 0.044 0.000 2.297 134 Q HA -0.056 4.311 4.340 0.045 0.000 0.204 134 Q C 1.947 177.989 176.000 0.071 0.000 0.962 134 Q CA 1.940 57.780 55.803 0.063 0.000 0.879 134 Q CB -0.395 28.370 28.738 0.046 0.000 0.947 134 Q HN 0.638 nan 8.270 nan 0.000 0.462 135 A N 2.624 125.463 122.820 0.032 0.000 1.878 135 A HA -0.113 4.234 4.320 0.045 0.000 0.213 135 A C 2.314 179.928 177.584 0.050 0.000 1.192 135 A CA 1.066 53.110 52.037 0.011 0.000 0.619 135 A CB -0.537 18.402 19.000 -0.102 0.000 0.837 135 A HN 0.494 nan 8.150 nan 0.000 0.446 136 R N 0.060 120.576 120.500 0.027 0.000 2.159 136 R HA -0.109 4.258 4.340 0.045 0.000 0.237 136 R C 0.821 177.328 176.300 0.345 0.000 1.131 136 R CA 2.023 58.238 56.100 0.192 0.000 0.982 136 R CB -0.276 30.118 30.300 0.157 0.000 0.868 136 R HN 0.539 nan 8.270 nan 0.000 0.453 137 E N 0.080 120.429 120.200 0.248 0.000 2.583 137 E HA 0.044 4.421 4.350 0.045 0.000 0.213 137 E C 1.009 177.702 176.600 0.155 0.000 0.989 137 E CA -0.014 56.529 56.400 0.239 0.000 0.991 137 E CB 0.829 30.606 29.700 0.128 0.000 1.040 137 E HN 0.305 nan 8.360 nan 0.000 0.481 138 S N 0.532 116.364 115.700 0.220 0.000 2.368 138 S HA -0.233 4.264 4.470 0.045 0.000 0.226 138 S C 1.631 176.392 174.600 0.267 0.000 1.044 138 S CA 1.471 59.830 58.200 0.265 0.000 1.062 138 S CB -0.137 63.296 63.200 0.389 0.000 0.931 138 S HN 0.432 nan 8.310 nan 0.000 0.440 139 F N 0.035 120.044 119.950 0.098 0.000 2.053 139 F HA 0.085 4.637 4.527 0.042 0.000 0.292 139 F C 1.804 177.483 175.800 -0.202 0.000 1.125 139 F CA 1.629 59.456 58.000 -0.287 0.000 1.193 139 F CB -0.638 38.002 39.000 -0.600 0.000 0.996 139 F HN 0.296 nan 8.300 nan 0.000 0.470 140 W N 0.456 121.932 121.300 0.292 0.000 2.519 140 W HA 0.098 4.787 4.660 0.048 0.000 0.266 140 W C 2.522 179.044 176.519 0.004 0.000 1.253 140 W CA 0.937 58.409 57.345 0.213 0.000 1.274 140 W CB -1.047 28.669 29.460 0.426 0.000 1.114 140 W HN 0.169 nan 8.180 nan 0.000 0.596 141 G N 0.142 108.890 108.800 -0.087 0.000 2.402 141 G HA2 -0.275 3.712 3.960 0.045 0.000 0.216 141 G HA3 -0.275 3.712 3.960 0.045 0.000 0.216 141 G C 1.417 175.831 174.900 -0.810 0.000 1.162 141 G CA 1.197 45.697 45.100 -1.000 0.000 0.777 141 G HN 0.086 nan 8.290 nan 0.000 0.539 142 M N 1.652 120.928 119.600 -0.540 0.000 2.175 142 M HA 0.255 4.762 4.480 0.045 0.000 0.264 142 M C 2.640 178.350 176.300 -0.982 0.000 1.063 142 M CA 1.201 56.171 55.300 -0.550 0.000 1.119 142 M CB -0.583 31.836 32.600 -0.301 0.000 1.377 142 M HN 0.228 nan 8.290 nan 0.000 0.415 143 A N -1.212 120.891 122.820 -1.195 0.000 1.908 143 A HA -0.161 4.186 4.320 0.045 0.000 0.218 143 A C 2.281 179.672 177.584 -0.322 0.000 1.181 143 A CA 2.354 53.751 52.037 -1.067 0.000 0.627 143 A CB -1.093 17.570 19.000 -0.562 0.000 0.818 143 A HN 0.570 nan 8.150 nan 0.000 0.445 144 S N -0.065 115.571 115.700 -0.106 0.000 2.387 144 S HA -0.076 4.421 4.470 0.045 0.000 0.226 144 S C 2.276 176.969 174.600 0.154 0.000 1.026 144 S CA 1.207 59.503 58.200 0.161 0.000 0.972 144 S CB -0.250 63.113 63.200 0.271 0.000 0.814 144 S HN 0.642 nan 8.310 nan 0.000 0.477 145 S N 1.481 117.168 115.700 -0.022 0.000 2.348 145 S HA -0.114 4.383 4.470 0.045 0.000 0.221 145 S C 2.158 176.788 174.600 0.050 0.000 1.033 145 S CA 1.337 59.548 58.200 0.019 0.000 1.010 145 S CB -0.555 62.611 63.200 -0.058 0.000 0.891 145 S HN 0.523 nan 8.310 nan 0.000 0.442 146 S N 0.056 115.729 115.700 -0.045 0.000 2.356 146 S HA -0.150 4.347 4.470 0.045 0.000 0.223 146 S C 1.739 176.446 174.600 0.178 0.000 1.032 146 S CA 1.284 59.498 58.200 0.023 0.000 1.005 146 S CB -0.544 62.594 63.200 -0.103 0.000 0.867 146 S HN 0.595 nan 8.310 nan 0.000 0.449 147 Y N 2.162 122.495 120.300 0.055 0.000 2.097 147 Y HA -0.076 4.500 4.550 0.044 0.000 0.282 147 Y C 2.406 178.433 175.900 0.213 0.000 1.152 147 Y CA 1.479 59.660 58.100 0.135 0.000 1.136 147 Y CB -1.114 37.447 38.460 0.169 0.000 0.975 147 Y HN 0.280 nan 8.280 nan 0.000 0.498 148 A N -0.520 122.473 122.820 0.289 0.000 1.883 148 A HA -0.296 4.051 4.320 0.045 0.000 0.217 148 A C 2.109 179.766 177.584 0.122 0.000 1.186 148 A CA 2.048 54.222 52.037 0.228 0.000 0.624 148 A CB -1.518 17.566 19.000 0.140 0.000 0.822 148 A HN 0.756 nan 8.150 nan 0.000 0.444 149 H N 0.105 119.204 119.070 0.047 0.000 2.426 149 H HA -0.077 4.506 4.556 0.045 0.000 0.298 149 H C 1.979 177.315 175.328 0.014 0.000 1.107 149 H CA 1.898 57.963 56.048 0.029 0.000 1.298 149 H CB -0.042 29.738 29.762 0.029 0.000 1.377 149 H HN 0.412 nan 8.280 nan 0.000 0.519 150 S N -0.161 115.557 115.700 0.030 0.000 2.522 150 S HA 0.225 4.722 4.470 0.045 0.000 0.227 150 S C 0.836 175.376 174.600 -0.100 0.000 0.986 150 S CA 0.228 58.407 58.200 -0.036 0.000 0.929 150 S CB -0.095 63.122 63.200 0.028 0.000 0.769 150 S HN 0.622 nan 8.310 nan 0.000 0.529 151 A N 1.996 124.738 122.820 -0.130 0.000 2.477 151 A HA 0.343 4.690 4.320 0.045 0.000 0.246 151 A C 0.176 177.690 177.584 -0.117 0.000 1.078 151 A CA 0.001 51.947 52.037 -0.151 0.000 0.770 151 A CB 0.220 19.132 19.000 -0.147 0.000 1.011 151 A HN 0.436 nan 8.150 nan 0.000 0.494 152 E N 0.936 121.074 120.200 -0.103 0.000 2.312 152 E HA 0.615 4.992 4.350 0.045 0.000 0.267 152 E C 0.574 177.127 176.600 -0.078 0.000 0.894 152 E CA -0.369 55.980 56.400 -0.085 0.000 0.773 152 E CB 1.741 31.405 29.700 -0.060 0.000 1.241 152 E HN 1.428 nan 8.360 nan 0.000 0.432 153 G N 1.876 110.632 108.800 -0.074 0.000 2.509 153 G HA2 -0.296 3.691 3.960 0.045 0.000 0.259 153 G HA3 -0.296 3.691 3.960 0.045 0.000 0.259 153 G C -0.497 174.358 174.900 -0.076 0.000 1.169 153 G CA -0.288 44.778 45.100 -0.057 0.000 0.953 153 G HN 0.592 nan 8.290 nan 0.000 0.563 154 E N 0.141 120.315 120.200 -0.042 0.000 2.354 154 E HA 0.454 4.831 4.350 0.045 0.000 0.269 154 E C 0.475 177.059 176.600 -0.027 0.000 1.036 154 E CA 0.115 56.496 56.400 -0.031 0.000 0.876 154 E CB 1.699 31.404 29.700 0.009 0.000 1.009 154 E HN 1.107 nan 8.360 nan 0.000 0.416 155 V N -0.375 119.528 119.914 -0.018 0.000 2.914 155 V HA 0.691 4.838 4.120 0.045 0.000 0.314 155 V C -0.337 175.792 176.094 0.058 0.000 1.084 155 V CA -0.686 61.622 62.300 0.013 0.000 0.963 155 V CB 2.160 34.039 31.823 0.093 0.000 1.025 155 V HN 0.568 nan 8.190 nan 0.000 0.432 156 T N 3.031 117.600 114.554 0.025 0.000 2.876 156 T HA 0.638 5.015 4.350 0.045 0.000 0.289 156 T C -1.756 173.001 174.700 0.096 0.000 1.014 156 T CA -0.170 61.923 62.100 -0.012 0.000 0.986 156 T CB 1.475 70.198 68.868 -0.243 0.000 1.021 156 T HN 0.929 nan 8.240 nan 0.000 0.458 157 Y N 2.996 123.244 120.300 -0.087 0.000 2.322 157 Y HA 0.602 5.179 4.550 0.046 0.000 0.324 157 Y C -0.938 174.878 175.900 -0.141 0.000 1.027 157 Y CA -1.441 56.588 58.100 -0.118 0.000 1.179 157 Y CB 1.318 39.618 38.460 -0.267 0.000 1.136 157 Y HN 0.669 nan 8.280 nan 0.000 0.449 158 M N 8.454 127.866 119.600 -0.314 0.000 2.108 158 M HA 0.645 5.152 4.480 0.045 0.000 0.354 158 M C -1.383 174.623 176.300 -0.490 0.000 1.229 158 M CA -0.692 54.402 55.300 -0.344 0.000 1.081 158 M CB 0.292 32.783 32.600 -0.182 0.000 1.606 158 M HN 0.520 nan 8.290 nan 0.000 0.467 159 V N 1.363 120.995 119.914 -0.469 0.000 2.914 159 V HA 0.566 4.713 4.120 0.045 0.000 0.314 159 V C -0.741 175.243 176.094 -0.183 0.000 1.084 159 V CA -1.047 61.029 62.300 -0.373 0.000 0.963 159 V CB 1.839 33.401 31.823 -0.434 0.000 1.025 159 V HN 0.740 nan 8.190 nan 0.000 0.432 160 D N 2.397 122.747 120.400 -0.084 0.000 2.339 160 D HA 0.397 5.064 4.640 0.045 0.000 0.256 160 D C 0.916 177.212 176.300 -0.007 0.000 1.214 160 D CA 0.731 54.712 54.000 -0.033 0.000 0.877 160 D CB 1.446 42.256 40.800 0.017 0.000 1.111 160 D HN 0.971 nan 8.370 nan 0.000 0.478 161 G N 1.987 110.790 108.800 0.005 0.000 3.502 161 G HA2 0.045 4.032 3.960 0.045 0.000 0.267 161 G HA3 0.045 4.032 3.960 0.045 0.000 0.267 161 G C 0.556 175.568 174.900 0.187 0.000 1.090 161 G CA -0.345 44.821 45.100 0.109 0.000 0.795 161 G HN 0.383 nan 8.290 nan 0.000 0.535 162 S N 0.084 115.854 115.700 0.116 0.000 2.663 162 S HA 0.174 4.671 4.470 0.045 0.000 0.243 162 S C 0.195 174.825 174.600 0.050 0.000 1.009 162 S CA -0.600 57.651 58.200 0.084 0.000 0.988 162 S CB 0.359 63.603 63.200 0.074 0.000 0.896 162 S HN 0.243 nan 8.310 nan 0.000 0.502 163 N N 3.430 122.160 118.700 0.050 0.000 2.527 163 N HA 0.276 5.043 4.740 0.045 0.000 0.236 163 N C -1.883 173.649 175.510 0.036 0.000 0.999 163 N CA -2.104 50.970 53.050 0.039 0.000 0.935 163 N CB 1.437 39.949 38.487 0.041 0.000 1.132 163 N HN -0.015 nan 8.380 nan 0.000 0.511 164 P HA -0.108 nan 4.420 nan 0.000 0.222 164 P C 0.578 177.892 177.300 0.024 0.000 1.147 164 P CA 1.134 64.248 63.100 0.024 0.000 0.790 164 P CB 0.632 32.343 31.700 0.017 0.000 0.780 165 K N -0.694 119.721 120.400 0.025 0.000 2.352 165 K HA 0.177 4.524 4.320 0.045 0.000 0.194 165 K C 0.099 176.715 176.600 0.027 0.000 1.038 165 K CA 0.395 56.697 56.287 0.024 0.000 1.023 165 K CB 0.823 33.336 32.500 0.023 0.000 0.840 165 K HN 0.029 nan 8.250 nan 0.000 0.519 166 V N 3.277 123.211 119.914 0.033 0.000 2.509 166 V HA 0.197 4.344 4.120 0.045 0.000 0.289 166 V C -2.661 173.458 176.094 0.043 0.000 1.026 166 V CA -2.002 60.320 62.300 0.037 0.000 0.872 166 V CB 1.478 33.329 31.823 0.047 0.000 1.017 166 V HN -0.006 nan 8.190 nan 0.000 0.436 167 P HA 0.157 nan 4.420 nan 0.000 0.264 167 P C 1.054 178.398 177.300 0.074 0.000 1.193 167 P CA 0.365 63.496 63.100 0.052 0.000 0.763 167 P CB 1.048 32.770 31.700 0.037 0.000 0.810 168 A N 3.713 126.590 122.820 0.096 0.000 1.916 168 A HA -0.243 4.104 4.320 0.045 0.000 0.224 168 A C 0.819 178.539 177.584 0.227 0.000 1.366 168 A CA 1.789 53.897 52.037 0.118 0.000 0.692 168 A CB -1.648 17.424 19.000 0.119 0.000 0.841 168 A HN 0.659 nan 8.150 nan 0.000 0.480 169 Y N -0.195 120.203 120.300 0.163 0.000 2.335 169 Y HA 0.650 5.226 4.550 0.044 0.000 0.338 169 Y C -0.029 175.967 175.900 0.160 0.000 0.977 169 Y CA -1.181 57.056 58.100 0.228 0.000 1.114 169 Y CB 0.952 39.568 38.460 0.259 0.000 1.182 169 Y HN 0.274 nan 8.280 nan 0.000 0.463 170 R N 6.686 126.723 120.500 -0.771 0.000 2.575 170 R HA 0.309 4.676 4.340 0.045 0.000 0.293 170 R C -2.275 173.590 176.300 -0.725 0.000 0.983 170 R CA -1.969 53.757 56.100 -0.623 0.000 0.887 170 R CB 2.047 32.222 30.300 -0.207 0.000 1.184 170 R HN 0.447 nan 8.270 nan 0.000 0.445 171 P HA -0.113 nan 4.420 nan 0.000 0.220 171 P C 0.084 177.275 177.300 -0.182 0.000 1.148 171 P CA 1.054 64.002 63.100 -0.252 0.000 0.803 171 P CB 0.347 31.971 31.700 -0.126 0.000 0.782 172 D N -0.984 119.322 120.400 -0.156 0.000 2.328 172 D HA 0.026 4.693 4.640 0.045 0.000 0.226 172 D C 0.692 176.970 176.300 -0.036 0.000 1.066 172 D CA 0.350 54.288 54.000 -0.103 0.000 0.861 172 D CB 0.083 40.843 40.800 -0.066 0.000 0.912 172 D HN 0.253 nan 8.370 nan 0.000 0.521 173 S N -0.714 114.983 115.700 -0.005 0.000 2.624 173 S HA 0.123 4.620 4.470 0.045 0.000 0.263 173 S C 1.188 175.887 174.600 0.165 0.000 1.287 173 S CA -0.593 57.694 58.200 0.146 0.000 0.990 173 S CB 0.635 63.940 63.200 0.175 0.000 0.950 173 S HN -0.098 nan 8.310 nan 0.000 0.561 174 F N 0.026 120.024 119.950 0.080 0.000 2.171 174 F HA 0.032 4.588 4.527 0.049 0.000 0.300 174 F C 1.882 177.752 175.800 0.116 0.000 1.090 174 F CA 0.909 59.009 58.000 0.167 0.000 1.293 174 F CB -0.794 38.305 39.000 0.165 0.000 1.013 174 F HN 0.726 nan 8.300 nan 0.000 0.486 175 F N 0.612 120.621 119.950 0.099 0.000 2.102 175 F HA -0.048 4.507 4.527 0.048 0.000 0.298 175 F C 2.441 178.169 175.800 -0.121 0.000 1.105 175 F CA 1.800 59.735 58.000 -0.110 0.000 1.239 175 F CB -0.985 37.891 39.000 -0.207 0.000 0.991 175 F HN -0.076 nan 8.300 nan 0.000 0.474 176 G N -0.264 108.542 108.800 0.010 0.000 2.443 176 G HA2 -0.186 3.801 3.960 0.045 0.000 0.219 176 G HA3 -0.186 3.801 3.960 0.045 0.000 0.219 176 G C 1.673 176.426 174.900 -0.246 0.000 1.131 176 G CA 0.635 45.679 45.100 -0.093 0.000 0.775 176 G HN 0.349 nan 8.290 nan 0.000 0.547 177 K N -1.224 118.954 120.400 -0.370 0.000 2.166 177 K HA 0.130 4.477 4.320 0.045 0.000 0.201 177 K C 1.587 177.774 176.600 -0.688 0.000 1.052 177 K CA 0.729 56.621 56.287 -0.658 0.000 0.969 177 K CB 0.107 31.893 32.500 -1.190 0.000 0.761 177 K HN 0.401 nan 8.250 nan 0.000 0.459 178 Y N 0.198 120.386 120.300 -0.187 0.000 2.512 178 Y HA 0.195 4.772 4.550 0.044 0.000 0.268 178 Y C 1.576 177.365 175.900 -0.184 0.000 1.102 178 Y CA -0.186 57.819 58.100 -0.159 0.000 1.261 178 Y CB 0.621 39.011 38.460 -0.117 0.000 1.250 178 Y HN -0.012 nan 8.280 nan 0.000 0.506 179 E N -0.220 119.858 120.200 -0.202 0.000 2.110 179 E HA -0.026 4.351 4.350 0.045 0.000 0.194 179 E C 1.696 177.918 176.600 -0.629 0.000 0.944 179 E CA 0.513 56.664 56.400 -0.414 0.000 0.899 179 E CB -0.334 29.014 29.700 -0.587 0.000 0.907 179 E HN 0.109 nan 8.360 nan 0.000 0.473 180 L N 2.214 122.795 121.223 -1.069 0.000 2.021 180 L HA -0.143 4.224 4.340 0.045 0.000 0.215 180 L C -1.046 175.632 176.870 -0.320 0.000 1.074 180 L CA 2.181 56.543 54.840 -0.797 0.000 0.760 180 L CB -0.964 40.467 42.059 -1.047 0.000 0.889 180 L HN 0.055 nan 8.230 nan 0.000 0.433 181 P HA -0.066 nan 4.420 nan 0.000 0.222 181 P C 0.698 177.967 177.300 -0.052 0.000 1.147 181 P CA 1.191 64.210 63.100 -0.135 0.000 0.790 181 P CB -0.074 31.541 31.700 -0.141 0.000 0.780 182 N N -1.149 117.525 118.700 -0.045 0.000 2.280 182 N HA 0.092 4.859 4.740 0.045 0.000 0.192 182 N C 0.350 175.915 175.510 0.092 0.000 1.109 182 N CA 0.092 53.176 53.050 0.056 0.000 0.855 182 N CB 0.059 38.591 38.487 0.075 0.000 0.974 182 N HN 0.224 nan 8.380 nan 0.000 0.482 183 L N 1.599 122.855 121.223 0.056 0.000 2.453 183 L HA 0.083 4.450 4.340 0.045 0.000 0.272 183 L C 1.187 178.164 176.870 0.178 0.000 1.182 183 L CA 0.041 54.932 54.840 0.085 0.000 0.858 183 L CB 0.445 42.555 42.059 0.085 0.000 1.120 183 L HN 0.086 nan 8.230 nan 0.000 0.474 184 T N -1.737 112.866 114.554 0.083 0.000 2.923 184 T HA 0.166 4.543 4.350 0.045 0.000 0.281 184 T C 1.053 175.868 174.700 0.192 0.000 0.995 184 T CA -0.666 61.485 62.100 0.085 0.000 0.985 184 T CB 0.965 69.778 68.868 -0.092 0.000 1.114 184 T HN 0.643 nan 8.240 nan 0.000 0.548 185 N N 0.533 119.329 118.700 0.160 0.000 2.453 185 N HA -0.124 4.643 4.740 0.045 0.000 0.183 185 N C 1.147 176.740 175.510 0.138 0.000 1.041 185 N CA 0.632 53.805 53.050 0.205 0.000 0.900 185 N CB -0.435 38.118 38.487 0.110 0.000 0.961 185 N HN 0.533 nan 8.380 nan 0.000 0.443 186 K N 0.310 120.740 120.400 0.050 0.000 2.280 186 K HA 0.037 4.384 4.320 0.045 0.000 0.202 186 K C 0.235 176.816 176.600 -0.032 0.000 1.047 186 K CA 0.221 56.508 56.287 -0.000 0.000 0.942 186 K CB -0.185 32.290 32.500 -0.042 0.000 0.739 186 K HN 0.155 nan 8.250 nan 0.000 0.457 187 V N 2.412 122.279 119.914 -0.080 0.000 2.546 187 V HA 0.006 4.153 4.120 0.045 0.000 0.284 187 V C 1.548 177.507 176.094 -0.225 0.000 1.050 187 V CA 0.200 62.338 62.300 -0.271 0.000 0.981 187 V CB 1.391 32.846 31.823 -0.612 0.000 0.990 187 V HN 0.374 nan 8.190 nan 0.000 0.474 188 T N 1.826 116.290 114.554 -0.150 0.000 2.990 188 T HA 0.286 4.664 4.350 0.045 0.000 0.250 188 T C 0.569 175.296 174.700 0.044 0.000 1.041 188 T CA -0.096 62.017 62.100 0.021 0.000 1.010 188 T CB 0.323 69.212 68.868 0.034 0.000 1.003 188 T HN 0.559 nan 8.240 nan 0.000 0.499 189 R N -0.186 120.252 120.500 -0.103 0.000 2.664 189 R HA 0.561 4.928 4.340 0.045 0.000 0.260 189 R C -2.593 173.686 176.300 -0.034 0.000 1.062 189 R CA -0.561 55.549 56.100 0.017 0.000 0.902 189 R CB 1.975 32.300 30.300 0.042 0.000 1.258 189 R HN 0.075 nan 8.270 nan 0.000 0.465 190 V N 3.679 123.635 119.914 0.070 0.000 2.444 190 V HA 0.440 4.587 4.120 0.045 0.000 0.294 190 V C -0.747 175.325 176.094 -0.036 0.000 1.022 190 V CA -0.730 61.622 62.300 0.086 0.000 0.850 190 V CB 1.861 33.830 31.823 0.242 0.000 0.992 190 V HN 0.628 nan 8.190 nan 0.000 0.426 191 K N 4.264 124.639 120.400 -0.042 0.000 2.367 191 K HA 0.636 4.983 4.320 0.045 0.000 0.263 191 K C -1.037 175.493 176.600 -0.117 0.000 1.000 191 K CA -0.571 55.637 56.287 -0.132 0.000 0.891 191 K CB 2.191 34.661 32.500 -0.049 0.000 1.117 191 K HN 0.445 nan 8.250 nan 0.000 0.443 192 V N 4.921 124.699 119.914 -0.227 0.000 2.439 192 V HA 0.388 4.535 4.120 0.045 0.000 0.282 192 V C 0.095 176.088 176.094 -0.168 0.000 1.039 192 V CA -0.710 61.504 62.300 -0.143 0.000 0.913 192 V CB 1.075 32.845 31.823 -0.088 0.000 0.983 192 V HN 0.634 nan 8.190 nan 0.000 0.460 193 I N 4.713 125.174 120.570 -0.183 0.000 2.382 193 I HA 0.391 4.588 4.170 0.045 0.000 0.286 193 I C -0.521 175.450 176.117 -0.244 0.000 1.002 193 I CA -0.628 60.550 61.300 -0.204 0.000 1.135 193 I CB 1.902 39.774 38.000 -0.214 0.000 1.288 193 I HN 0.291 nan 8.210 nan 0.000 0.448 194 V N 7.328 127.096 119.914 -0.243 0.000 2.407 194 V HA 0.317 4.464 4.120 0.045 0.000 0.278 194 V C -0.041 175.814 176.094 -0.399 0.000 1.037 194 V CA -0.563 61.560 62.300 -0.295 0.000 0.900 194 V CB 1.811 33.472 31.823 -0.270 0.000 0.983 194 V HN 0.494 nan 8.190 nan 0.000 0.459 195 L N 5.605 126.624 121.223 -0.340 0.000 2.264 195 L HA 0.497 4.864 4.340 0.045 0.000 0.289 195 L C -0.328 176.377 176.870 -0.275 0.000 1.044 195 L CA -0.197 54.477 54.840 -0.276 0.000 0.807 195 L CB 0.483 42.439 42.059 -0.171 0.000 1.192 195 L HN 0.684 nan 8.230 nan 0.000 0.425 196 H N 4.643 123.673 119.070 -0.066 0.000 2.597 196 H HA 0.351 4.935 4.556 0.046 0.000 0.303 196 H C -0.453 174.849 175.328 -0.044 0.000 1.057 196 H CA -0.854 55.166 56.048 -0.047 0.000 1.261 196 H CB 0.728 30.464 29.762 -0.042 0.000 1.397 196 H HN 0.491 nan 8.280 nan 0.000 0.461 197 R N 2.872 123.423 120.500 0.085 0.000 2.570 197 R HA 0.066 4.433 4.340 0.045 0.000 0.277 197 R C -0.138 176.181 176.300 0.032 0.000 1.039 197 R CA -0.366 55.755 56.100 0.036 0.000 1.065 197 R CB 0.610 30.925 30.300 0.024 0.000 0.964 197 R HN 0.477 nan 8.270 nan 0.000 0.428 198 L N 2.440 123.672 121.223 0.016 0.000 2.559 198 L HA -0.017 4.350 4.340 0.045 0.000 0.274 198 L C 1.489 178.363 176.870 0.007 0.000 1.205 198 L CA 0.761 55.607 54.840 0.010 0.000 0.907 198 L CB 0.078 42.141 42.059 0.007 0.000 1.153 198 L HN 1.067 nan 8.230 nan 0.000 0.490 199 G N 2.042 110.842 108.800 0.001 0.000 2.168 199 G HA2 -0.245 3.742 3.960 0.045 0.000 0.263 199 G HA3 -0.245 3.742 3.960 0.045 0.000 0.263 199 G C 0.172 175.070 174.900 -0.004 0.000 0.977 199 G CA -0.049 45.050 45.100 -0.003 0.000 0.659 199 G HN 0.671 nan 8.290 nan 0.000 0.533 200 E N 0.003 120.202 120.200 -0.002 0.000 2.204 200 E HA 0.391 4.768 4.350 0.045 0.000 0.276 200 E C 0.362 176.952 176.600 -0.017 0.000 0.974 200 E CA -0.866 55.532 56.400 -0.002 0.000 0.815 200 E CB 1.286 30.992 29.700 0.010 0.000 1.119 200 E HN 0.285 nan 8.360 nan 0.000 0.393 201 K N 2.755 123.143 120.400 -0.020 0.000 2.489 201 K HA 0.040 4.387 4.320 0.045 0.000 0.278 201 K C -0.401 176.166 176.600 -0.056 0.000 1.000 201 K CA -0.041 56.223 56.287 -0.039 0.000 1.012 201 K CB 0.341 32.825 32.500 -0.026 0.000 0.903 201 K HN 0.427 nan 8.250 nan 0.000 0.485 202 I N 6.456 126.954 120.570 -0.121 0.000 2.436 202 I HA -0.066 4.131 4.170 0.045 0.000 0.289 202 I C 0.982 177.034 176.117 -0.109 0.000 1.083 202 I CA -0.313 60.854 61.300 -0.222 0.000 1.372 202 I CB 0.684 38.421 38.000 -0.439 0.000 1.408 202 I HN 0.691 nan 8.210 nan 0.000 0.516 203 I N 4.292 124.849 120.570 -0.023 0.000 3.039 203 I HA 0.174 4.371 4.170 0.045 0.000 0.270 203 I C 0.837 176.983 176.117 0.048 0.000 1.150 203 I CA 0.922 62.233 61.300 0.017 0.000 1.448 203 I CB -0.424 37.597 38.000 0.036 0.000 1.197 203 I HN 0.484 nan 8.210 nan 0.000 0.450 204 E N 1.982 122.248 120.200 0.111 0.000 2.238 204 E HA 0.481 4.858 4.350 0.045 0.000 0.267 204 E C -0.641 176.086 176.600 0.211 0.000 0.887 204 E CA -0.444 56.036 56.400 0.133 0.000 0.769 204 E CB 2.985 32.759 29.700 0.124 0.000 1.187 204 E HN 0.115 nan 8.360 nan 0.000 0.416 205 K N 0.787 121.275 120.400 0.146 0.000 2.375 205 K HA 0.433 4.780 4.320 0.045 0.000 0.249 205 K C -0.487 176.184 176.600 0.117 0.000 0.942 205 K CA -0.786 55.589 56.287 0.146 0.000 0.806 205 K CB 1.821 34.381 32.500 0.100 0.000 1.227 205 K HN 0.501 nan 8.250 nan 0.000 0.430 206 c N 1.117 119.782 118.600 0.109 0.000 2.563 206 c HA 0.137 4.734 4.570 0.045 0.000 0.411 206 c C 1.661 175.819 174.090 0.113 0.000 1.386 206 c CA 1.564 57.966 56.329 0.122 0.000 1.703 206 c CB -1.264 41.311 42.510 0.108 0.000 2.596 206 c HN 1.129 nan 8.230 nan 0.000 0.605 207 G N 1.641 110.515 108.800 0.124 0.000 2.148 207 G HA2 0.165 4.152 3.960 0.045 0.000 0.254 207 G HA3 0.165 4.152 3.960 0.045 0.000 0.254 207 G C -0.103 174.832 174.900 0.057 0.000 0.981 207 G CA 0.300 45.449 45.100 0.081 0.000 0.670 207 G HN 1.751 nan 8.290 nan 0.000 0.528 208 A N -1.529 121.332 122.820 0.068 0.000 2.539 208 A HA 1.053 5.400 4.320 0.045 0.000 0.296 208 A C 1.338 178.963 177.584 0.069 0.000 1.073 208 A CA 1.174 53.245 52.037 0.056 0.000 0.700 208 A CB 0.962 19.992 19.000 0.051 0.000 1.296 208 A HN 2.215 nan 8.150 nan 0.000 0.405 209 G N 0.877 109.712 108.800 0.059 0.000 2.596 209 G HA2 -0.179 3.808 3.960 0.045 0.000 0.295 209 G HA3 -0.179 3.808 3.960 0.045 0.000 0.295 209 G C 1.491 176.450 174.900 0.097 0.000 1.240 209 G CA 1.540 46.682 45.100 0.070 0.000 0.985 209 G HN 2.344 nan 8.290 nan 0.000 0.555 210 S N -0.032 115.747 115.700 0.133 0.000 2.442 210 S HA 0.031 4.528 4.470 0.045 0.000 0.236 210 S C 2.483 177.228 174.600 0.243 0.000 1.007 210 S CA 2.032 60.362 58.200 0.218 0.000 0.965 210 S CB -0.247 63.092 63.200 0.231 0.000 0.773 210 S HN 0.771 nan 8.310 nan 0.000 0.504 211 L N 0.287 121.616 121.223 0.177 0.000 2.156 211 L HA 0.128 4.495 4.340 0.045 0.000 0.208 211 L C 2.674 179.584 176.870 0.067 0.000 1.095 211 L CA 0.663 55.604 54.840 0.168 0.000 0.770 211 L CB -0.503 41.664 42.059 0.181 0.000 0.914 211 L HN 0.309 nan 8.230 nan 0.000 0.439 212 L N -0.078 121.169 121.223 0.039 0.000 2.046 212 L HA -0.220 4.147 4.340 0.045 0.000 0.208 212 L C 2.215 179.039 176.870 -0.077 0.000 1.077 212 L CA 1.536 56.357 54.840 -0.032 0.000 0.747 212 L CB -0.365 41.693 42.059 -0.002 0.000 0.896 212 L HN 0.352 nan 8.230 nan 0.000 0.432 213 D N -0.166 120.227 120.400 -0.012 0.000 2.097 213 D HA -0.218 4.449 4.640 0.045 0.000 0.195 213 D C 2.021 178.223 176.300 -0.163 0.000 0.989 213 D CA 0.956 54.942 54.000 -0.023 0.000 0.827 213 D CB -0.298 40.577 40.800 0.124 0.000 0.966 213 D HN 0.165 nan 8.370 nan 0.000 0.456 214 L N 1.509 122.590 121.223 -0.236 0.000 2.013 214 L HA -0.205 4.162 4.340 0.045 0.000 0.212 214 L C 2.166 178.811 176.870 -0.375 0.000 1.073 214 L CA 1.880 56.468 54.840 -0.421 0.000 0.753 214 L CB -0.754 41.152 42.059 -0.256 0.000 0.890 214 L HN 0.031 nan 8.230 nan 0.000 0.432 215 E N -0.718 119.155 120.200 -0.544 0.000 2.097 215 E HA -0.289 4.088 4.350 0.045 0.000 0.196 215 E C 2.171 178.441 176.600 -0.551 0.000 1.000 215 E CA 1.726 57.504 56.400 -1.035 0.000 0.804 215 E CB -0.039 29.067 29.700 -0.990 0.000 0.740 215 E HN 0.527 nan 8.360 nan 0.000 0.454 216 K N 0.212 120.408 120.400 -0.340 0.000 2.057 216 K HA -0.081 4.266 4.320 0.045 0.000 0.206 216 K C 2.337 178.808 176.600 -0.215 0.000 1.050 216 K CA 0.808 56.956 56.287 -0.232 0.000 0.935 216 K CB -0.154 32.249 32.500 -0.162 0.000 0.715 216 K HN 0.222 nan 8.250 nan 0.000 0.439 217 L N 0.989 122.082 121.223 -0.216 0.000 2.012 217 L HA -0.217 4.150 4.340 0.045 0.000 0.210 217 L C 2.237 178.990 176.870 -0.194 0.000 1.073 217 L CA 1.361 56.082 54.840 -0.197 0.000 0.748 217 L CB -0.230 41.697 42.059 -0.220 0.000 0.891 217 L HN 0.036 nan 8.230 nan 0.000 0.431 218 V N -0.376 119.440 119.914 -0.163 0.000 2.427 218 V HA -0.267 3.880 4.120 0.045 0.000 0.248 218 V C 2.454 178.485 176.094 -0.105 0.000 1.051 218 V CA 1.482 63.765 62.300 -0.029 0.000 1.048 218 V CB -0.505 31.417 31.823 0.165 0.000 0.666 218 V HN 0.415 nan 8.190 nan 0.000 0.456 219 K N 0.200 120.499 120.400 -0.169 0.000 2.063 219 K HA -0.169 4.179 4.320 0.045 0.000 0.208 219 K C 2.338 178.749 176.600 -0.315 0.000 1.048 219 K CA 1.476 57.655 56.287 -0.180 0.000 0.928 219 K CB -0.409 31.992 32.500 -0.165 0.000 0.713 219 K HN 0.481 nan 8.250 nan 0.000 0.442 220 A N 2.319 124.940 122.820 -0.332 0.000 1.865 220 A HA -0.212 4.135 4.320 0.045 0.000 0.217 220 A C 1.757 178.919 177.584 -0.703 0.000 1.191 220 A CA 1.705 53.482 52.037 -0.434 0.000 0.623 220 A CB -0.417 18.411 19.000 -0.286 0.000 0.826 220 A HN 0.271 nan 8.150 nan 0.000 0.444 221 K N -1.118 118.925 120.400 -0.594 0.000 2.585 221 K HA -0.106 4.241 4.320 0.045 0.000 0.194 221 K C -0.324 175.794 176.600 -0.804 0.000 1.037 221 K CA 0.846 56.692 56.287 -0.735 0.000 0.964 221 K CB -0.341 31.601 32.500 -0.931 0.000 0.787 221 K HN 0.709 nan 8.250 nan 0.000 0.488 222 H N -1.475 117.320 119.070 -0.458 0.000 2.969 222 H HA -0.124 4.458 4.556 0.045 0.000 0.269 222 H C -0.659 174.586 175.328 -0.138 0.000 1.230 222 H CA 0.625 56.521 56.048 -0.253 0.000 1.123 222 H CB -2.543 27.115 29.762 -0.173 0.000 1.289 222 H HN 0.070 nan 8.280 nan 0.000 0.364 223 F N 0.506 120.504 119.950 0.081 0.000 2.379 223 F HA 0.611 5.167 4.527 0.047 0.000 0.332 223 F C 1.337 177.200 175.800 0.106 0.000 1.096 223 F CA -0.481 57.574 58.000 0.092 0.000 1.105 223 F CB 0.604 39.659 39.000 0.090 0.000 1.189 223 F HN 0.194 nan 8.300 nan 0.000 0.515 224 A N 2.494 125.500 122.820 0.310 0.000 2.455 224 A HA 0.387 4.734 4.320 0.045 0.000 0.244 224 A C -1.036 176.744 177.584 0.327 0.000 1.099 224 A CA 0.213 52.398 52.037 0.248 0.000 0.786 224 A CB -0.122 18.979 19.000 0.169 0.000 1.051 224 A HN 0.731 nan 8.150 nan 0.000 0.508 225 F N 0.355 120.363 119.950 0.097 0.000 2.622 225 F HA 0.509 5.065 4.527 0.048 0.000 0.318 225 F C -1.318 174.521 175.800 0.065 0.000 1.135 225 F CA -0.655 57.398 58.000 0.087 0.000 1.015 225 F CB 1.620 40.665 39.000 0.076 0.000 1.275 225 F HN 0.800 nan 8.300 nan 0.000 0.457 226 D N 3.701 123.764 120.400 -0.562 0.000 2.566 226 D HA 0.660 5.327 4.640 0.045 0.000 0.254 226 D C -1.551 174.252 176.300 -0.828 0.000 1.090 226 D CA -0.672 53.032 54.000 -0.494 0.000 1.034 226 D CB 2.014 42.713 40.800 -0.169 0.000 1.434 226 D HN 0.688 nan 8.370 nan 0.000 0.509 227 c N 0.634 118.997 118.600 -0.395 0.000 2.985 227 c HA 0.812 5.409 4.570 0.045 0.000 0.332 227 c C -1.747 172.277 174.090 -0.112 0.000 1.164 227 c CA -0.262 55.909 56.329 -0.263 0.000 1.347 227 c CB 0.819 43.266 42.510 -0.105 0.000 1.764 227 c HN 0.623 nan 8.230 nan 0.000 0.489 228 V N 4.650 124.499 119.914 -0.108 0.000 2.932 228 V HA 0.627 4.774 4.120 0.045 0.000 0.307 228 V C -1.056 174.970 176.094 -0.114 0.000 1.147 228 V CA -0.240 62.009 62.300 -0.084 0.000 0.951 228 V CB 2.435 34.210 31.823 -0.081 0.000 1.031 228 V HN 0.988 nan 8.190 nan 0.000 0.426 229 E N 3.861 124.003 120.200 -0.096 0.000 2.191 229 E HA 0.483 4.860 4.350 0.045 0.000 0.278 229 E C -0.261 176.253 176.600 -0.142 0.000 0.972 229 E CA -0.641 55.663 56.400 -0.161 0.000 0.804 229 E CB 0.705 30.358 29.700 -0.079 0.000 1.110 229 E HN 0.661 nan 8.360 nan 0.000 0.394 230 N N 2.330 120.908 118.700 -0.203 0.000 2.689 230 N HA -0.124 4.643 4.740 0.045 0.000 0.263 230 N C -2.479 172.929 175.510 -0.171 0.000 0.987 230 N CA 0.380 53.327 53.050 -0.173 0.000 0.782 230 N CB -1.157 37.269 38.487 -0.102 0.000 0.903 230 N HN 0.381 nan 8.380 nan 0.000 0.547 231 P HA 0.074 nan 4.420 nan 0.000 0.271 231 P C 0.958 178.134 177.300 -0.207 0.000 1.218 231 P CA -0.209 62.798 63.100 -0.155 0.000 0.780 231 P CB 0.883 32.511 31.700 -0.119 0.000 0.901 232 R N 2.076 122.448 120.500 -0.213 0.000 2.134 232 R HA -0.245 4.122 4.340 0.045 0.000 0.248 232 R C 2.158 178.242 176.300 -0.360 0.000 1.143 232 R CA 2.477 58.340 56.100 -0.396 0.000 0.957 232 R CB -1.108 29.034 30.300 -0.262 0.000 0.867 232 R HN 0.605 nan 8.270 nan 0.000 0.441 233 A N 0.174 122.960 122.820 -0.057 0.000 1.933 233 A HA -0.098 4.249 4.320 0.045 0.000 0.218 233 A C 2.335 179.928 177.584 0.016 0.000 1.175 233 A CA 1.336 53.460 52.037 0.144 0.000 0.628 233 A CB -0.339 18.819 19.000 0.264 0.000 0.814 233 A HN 0.154 nan 8.150 nan 0.000 0.444 234 V N -0.331 119.429 119.914 -0.256 0.000 2.358 234 V HA -0.194 3.953 4.120 0.045 0.000 0.246 234 V C 2.463 178.435 176.094 -0.203 0.000 1.047 234 V CA 1.809 63.888 62.300 -0.368 0.000 1.035 234 V CB -0.669 30.851 31.823 -0.505 0.000 0.658 234 V HN 0.600 nan 8.190 nan 0.000 0.452 235 L N -0.368 120.704 121.223 -0.252 0.000 2.079 235 L HA -0.150 4.217 4.340 0.045 0.000 0.210 235 L C 2.114 178.896 176.870 -0.147 0.000 1.081 235 L CA 2.154 56.846 54.840 -0.246 0.000 0.752 235 L CB -0.764 41.071 42.059 -0.375 0.000 0.896 235 L HN 0.257 nan 8.230 nan 0.000 0.433 236 F N -0.869 119.068 119.950 -0.021 0.000 2.259 236 F HA -0.096 4.452 4.527 0.036 0.000 0.298 236 F C 2.274 178.076 175.800 0.004 0.000 1.088 236 F CA 0.877 58.876 58.000 -0.001 0.000 1.358 236 F CB -0.776 38.231 39.000 0.012 0.000 1.040 236 F HN 0.019 nan 8.300 nan 0.000 0.505 237 L N -0.670 120.656 121.223 0.172 0.000 2.083 237 L HA -0.229 4.138 4.340 0.045 0.000 0.209 237 L C 2.367 179.276 176.870 0.065 0.000 1.083 237 L CA 1.075 55.981 54.840 0.110 0.000 0.752 237 L CB -0.683 41.432 42.059 0.093 0.000 0.899 237 L HN 0.175 nan 8.230 nan 0.000 0.433 238 L N -1.089 120.152 121.223 0.031 0.000 1.994 238 L HA -0.262 4.105 4.340 0.045 0.000 0.208 238 L C 2.741 179.633 176.870 0.036 0.000 1.071 238 L CA 1.318 56.167 54.840 0.014 0.000 0.745 238 L CB -0.807 41.240 42.059 -0.019 0.000 0.892 238 L HN 0.395 nan 8.230 nan 0.000 0.431 239 c N -1.089 117.548 118.600 0.061 0.000 2.422 239 c HA -0.159 4.438 4.570 0.045 0.000 0.279 239 c C 3.305 177.437 174.090 0.071 0.000 1.305 239 c CA 1.104 57.478 56.329 0.075 0.000 1.757 239 c CB -0.748 41.838 42.510 0.127 0.000 1.962 239 c HN 0.571 nan 8.230 nan 0.000 0.499 240 S N 0.777 116.526 115.700 0.081 0.000 2.374 240 S HA -0.217 4.280 4.470 0.045 0.000 0.227 240 S C 1.383 176.007 174.600 0.039 0.000 1.037 240 S CA 2.048 60.282 58.200 0.057 0.000 1.024 240 S CB -0.378 62.857 63.200 0.058 0.000 0.861 240 S HN 0.579 nan 8.310 nan 0.000 0.456 241 D N 0.614 121.035 120.400 0.036 0.000 2.347 241 D HA 0.111 4.778 4.640 0.045 0.000 0.213 241 D C 0.671 176.983 176.300 0.020 0.000 0.985 241 D CA 0.441 54.456 54.000 0.024 0.000 0.879 241 D CB -0.177 40.635 40.800 0.020 0.000 0.919 241 D HN 0.555 nan 8.370 nan 0.000 0.526 242 N N -0.127 118.588 118.700 0.024 0.000 2.697 242 N HA 0.089 4.856 4.740 0.045 0.000 0.253 242 N C -2.305 173.220 175.510 0.025 0.000 1.604 242 N CA -1.088 51.974 53.050 0.020 0.000 0.772 242 N CB 1.246 39.743 38.487 0.016 0.000 1.267 242 N HN -0.251 nan 8.380 nan 0.000 0.510 243 P HA -0.025 nan 4.420 nan 0.000 0.225 243 P C 0.495 177.812 177.300 0.027 0.000 1.148 243 P CA 1.045 64.164 63.100 0.032 0.000 0.779 243 P CB 0.208 31.923 31.700 0.025 0.000 0.780 244 N N -0.779 117.933 118.700 0.020 0.000 2.336 244 N HA 0.172 4.939 4.740 0.045 0.000 0.189 244 N C 0.273 175.793 175.510 0.016 0.000 1.113 244 N CA -0.188 52.872 53.050 0.017 0.000 0.858 244 N CB -0.303 38.191 38.487 0.012 0.000 0.970 244 N HN -0.025 nan 8.380 nan 0.000 0.471 245 A N 0.296 123.126 122.820 0.017 0.000 2.448 245 A HA 0.132 4.479 4.320 0.045 0.000 0.239 245 A C 1.173 178.765 177.584 0.014 0.000 1.080 245 A CA -0.209 51.836 52.037 0.013 0.000 0.779 245 A CB 0.397 19.405 19.000 0.013 0.000 1.026 245 A HN 0.449 nan 8.150 nan 0.000 0.499 246 R N 0.671 121.176 120.500 0.008 0.000 2.115 246 R HA -0.125 4.242 4.340 0.045 0.000 0.230 246 R C 1.031 177.336 176.300 0.007 0.000 1.111 246 R CA 1.778 57.882 56.100 0.007 0.000 0.976 246 R CB -0.234 30.067 30.300 0.002 0.000 0.870 246 R HN 0.815 nan 8.270 nan 0.000 0.445 247 E N 0.174 120.377 120.200 0.004 0.000 2.409 247 E HA -0.080 4.297 4.350 0.045 0.000 0.198 247 E C 0.715 177.320 176.600 0.008 0.000 1.024 247 E CA 0.722 57.122 56.400 -0.001 0.000 0.861 247 E CB 0.095 29.789 29.700 -0.009 0.000 0.788 247 E HN 0.333 nan 8.360 nan 0.000 0.521 248 c N 0.661 119.277 118.600 0.025 0.000 2.881 248 c HA 0.308 4.905 4.570 0.045 0.000 0.290 248 c C 0.728 174.853 174.090 0.058 0.000 1.362 248 c CA -0.945 55.417 56.329 0.054 0.000 1.757 248 c CB -1.274 41.275 42.510 0.064 0.000 2.265 248 c HN 0.195 nan 8.230 nan 0.000 0.600 249 R N 1.510 122.034 120.500 0.040 0.000 2.449 249 R HA 0.336 4.703 4.340 0.045 0.000 0.296 249 R C -0.451 175.877 176.300 0.047 0.000 1.047 249 R CA 0.301 56.422 56.100 0.036 0.000 1.018 249 R CB 0.320 30.634 30.300 0.023 0.000 0.962 249 R HN 0.480 nan 8.270 nan 0.000 0.428 250 L N 3.216 124.466 121.223 0.044 0.000 2.375 250 L HA 0.352 4.719 4.340 0.045 0.000 0.271 250 L C 0.784 177.675 176.870 0.035 0.000 1.107 250 L CA -0.492 54.376 54.840 0.048 0.000 0.806 250 L CB 1.496 43.579 42.059 0.039 0.000 1.146 250 L HN 0.737 nan 8.230 nan 0.000 0.447 251 A N 0.000 122.842 122.820 0.037 0.000 2.254 251 A HA 0.000 4.347 4.320 0.045 0.000 0.244 251 A CA 0.000 52.053 52.037 0.027 0.000 0.836 251 A CB 0.000 19.017 19.000 0.028 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486