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 2qva_1_A DATA FIRST_RESID 5 DATA SEQUENCE VNLDIFSNYQ KYIDNEQEVR ENIRIVVREI EHLSKEAQIK LQIIHSDLSQ DATA SEQUENCE ISAACGLARK QVELCAQKYQ KLAELVPAGQ YYRYSDHWTF ITQRLIFIIA DATA SEQUENCE LVIYLEAGFL VTRETVAEML GLKISQSEGF HLDVEDYLLG ILQLASELSR DATA SEQUENCE FATNSVTMGD YERSLNISHF IGDLNTGFRL LN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.147 176.094 0.089 0.000 1.182 5 V CA 0.000 62.344 62.300 0.073 0.000 1.235 5 V CB 0.000 31.859 31.823 0.060 0.000 1.184 6 N N 1.771 120.523 118.700 0.086 0.000 2.455 6 N HA 0.482 5.250 4.740 0.046 0.000 0.280 6 N C 1.114 176.732 175.510 0.180 0.000 1.055 6 N CA -0.475 52.629 53.050 0.091 0.000 0.961 6 N CB 1.976 40.488 38.487 0.041 0.000 1.121 6 N HN 0.482 nan 8.380 nan 0.000 0.476 7 L N 0.925 122.250 121.223 0.169 0.000 2.353 7 L HA -0.116 4.251 4.340 0.046 0.000 0.220 7 L C 0.988 177.964 176.870 0.177 0.000 1.133 7 L CA 0.997 55.968 54.840 0.218 0.000 0.798 7 L CB -0.132 41.988 42.059 0.103 0.000 0.922 7 L HN 0.506 nan 8.230 nan 0.000 0.445 8 D N 0.558 121.010 120.400 0.088 0.000 2.264 8 D HA -0.143 4.524 4.640 0.046 0.000 0.208 8 D C 2.098 178.371 176.300 -0.045 0.000 0.966 8 D CA 1.197 55.209 54.000 0.019 0.000 0.864 8 D CB 0.292 41.090 40.800 -0.004 0.000 0.933 8 D HN 0.541 nan 8.370 nan 0.000 0.499 9 I N -2.558 117.977 120.570 -0.058 0.000 3.226 9 I HA -0.030 4.168 4.170 0.046 0.000 0.277 9 I C 1.185 177.117 176.117 -0.307 0.000 1.243 9 I CA 0.535 61.696 61.300 -0.231 0.000 1.459 9 I CB -0.128 37.733 38.000 -0.232 0.000 1.093 9 I HN -0.280 nan 8.210 nan 0.000 0.453 10 F N 0.667 120.618 119.950 0.003 0.000 2.776 10 F HA 0.203 4.758 4.527 0.047 0.000 0.300 10 F C 2.422 178.243 175.800 0.034 0.000 1.116 10 F CA 0.354 58.397 58.000 0.072 0.000 1.375 10 F CB -0.040 39.004 39.000 0.074 0.000 1.109 10 F HN 0.030 nan 8.300 nan 0.000 0.585 11 S N 0.414 116.181 115.700 0.112 0.000 2.406 11 S HA -0.107 4.391 4.470 0.046 0.000 0.224 11 S C 1.591 176.201 174.600 0.018 0.000 1.030 11 S CA 1.226 59.469 58.200 0.070 0.000 0.958 11 S CB -0.243 62.978 63.200 0.036 0.000 0.811 11 S HN 0.493 nan 8.310 nan 0.000 0.489 12 N N -0.151 118.486 118.700 -0.106 0.000 2.336 12 N HA 0.062 4.830 4.740 0.046 0.000 0.189 12 N C 0.176 175.619 175.510 -0.111 0.000 1.113 12 N CA 0.231 53.205 53.050 -0.127 0.000 0.858 12 N CB -0.397 37.972 38.487 -0.197 0.000 0.970 12 N HN 0.302 nan 8.380 nan 0.000 0.471 13 Y N 0.225 120.557 120.300 0.053 0.000 2.466 13 Y HA 0.217 4.794 4.550 0.045 0.000 0.272 13 Y C 2.085 178.073 175.900 0.147 0.000 1.169 13 Y CA -0.214 57.938 58.100 0.087 0.000 1.285 13 Y CB -0.036 38.441 38.460 0.029 0.000 1.078 13 Y HN 0.115 nan 8.280 nan 0.000 0.523 14 Q N 1.194 121.131 119.800 0.228 0.000 2.172 14 Q HA -0.114 4.253 4.340 0.046 0.000 0.200 14 Q C 1.450 177.545 176.000 0.157 0.000 0.964 14 Q CA 1.659 57.565 55.803 0.172 0.000 0.855 14 Q CB 0.116 28.924 28.738 0.117 0.000 0.918 14 Q HN 0.353 nan 8.270 nan 0.000 0.444 15 K N -1.481 119.017 120.400 0.163 0.000 2.137 15 K HA -0.041 4.307 4.320 0.046 0.000 0.202 15 K C 1.959 178.667 176.600 0.180 0.000 1.052 15 K CA 0.846 57.216 56.287 0.138 0.000 0.961 15 K CB -0.211 32.354 32.500 0.109 0.000 0.741 15 K HN 0.202 nan 8.250 nan 0.000 0.452 16 Y N 1.481 121.857 120.300 0.127 0.000 2.092 16 Y HA -0.149 4.425 4.550 0.041 0.000 0.282 16 Y C 1.909 177.870 175.900 0.102 0.000 1.126 16 Y CA 1.391 59.566 58.100 0.124 0.000 1.111 16 Y CB -0.177 38.387 38.460 0.173 0.000 0.987 16 Y HN -0.122 nan 8.280 nan 0.000 0.489 17 I N 0.601 121.380 120.570 0.349 0.000 2.300 17 I HA -0.359 3.838 4.170 0.046 0.000 0.252 17 I C 1.800 177.952 176.117 0.059 0.000 1.119 17 I CA 1.837 63.246 61.300 0.182 0.000 1.384 17 I CB -0.408 37.728 38.000 0.226 0.000 1.062 17 I HN 0.426 nan 8.210 nan 0.000 0.426 18 D N 0.429 120.871 120.400 0.070 0.000 2.149 18 D HA -0.162 4.506 4.640 0.046 0.000 0.201 18 D C 1.814 178.111 176.300 -0.006 0.000 0.972 18 D CA 1.125 55.147 54.000 0.037 0.000 0.835 18 D CB -0.111 40.721 40.800 0.053 0.000 0.966 18 D HN 0.361 nan 8.370 nan 0.000 0.476 19 N N 0.316 118.994 118.700 -0.037 0.000 2.290 19 N HA -0.136 4.632 4.740 0.046 0.000 0.179 19 N C 1.593 177.037 175.510 -0.110 0.000 1.016 19 N CA 1.234 54.246 53.050 -0.064 0.000 0.871 19 N CB -0.132 38.326 38.487 -0.049 0.000 0.987 19 N HN -0.090 nan 8.380 nan 0.000 0.431 20 E N 0.256 120.337 120.200 -0.199 0.000 2.118 20 E HA -0.178 4.200 4.350 0.046 0.000 0.195 20 E C 1.821 178.385 176.600 -0.061 0.000 0.992 20 E CA 1.145 57.444 56.400 -0.169 0.000 0.804 20 E CB -0.212 29.315 29.700 -0.289 0.000 0.741 20 E HN 0.337 nan 8.360 nan 0.000 0.458 21 Q N 0.222 119.996 119.800 -0.044 0.000 2.077 21 Q HA -0.228 4.140 4.340 0.046 0.000 0.206 21 Q C 2.076 178.061 176.000 -0.026 0.000 0.989 21 Q CA 1.876 57.673 55.803 -0.011 0.000 0.853 21 Q CB -0.261 28.477 28.738 -0.000 0.000 0.907 21 Q HN 0.527 nan 8.270 nan 0.000 0.418 22 E N -0.168 120.006 120.200 -0.042 0.000 2.250 22 E HA -0.059 4.319 4.350 0.046 0.000 0.192 22 E C 2.029 178.581 176.600 -0.078 0.000 0.986 22 E CA 0.269 56.640 56.400 -0.049 0.000 0.849 22 E CB 0.393 30.070 29.700 -0.039 0.000 0.797 22 E HN 0.081 nan 8.360 nan 0.000 0.482 23 V N 1.447 121.301 119.914 -0.100 0.000 2.223 23 V HA -0.241 3.907 4.120 0.046 0.000 0.244 23 V C 2.611 178.580 176.094 -0.208 0.000 1.045 23 V CA 2.079 64.280 62.300 -0.164 0.000 1.000 23 V CB -0.597 31.106 31.823 -0.199 0.000 0.635 23 V HN 0.252 nan 8.190 nan 0.000 0.445 24 R N -0.569 119.831 120.500 -0.166 0.000 2.185 24 R HA -0.248 4.119 4.340 0.046 0.000 0.247 24 R C 2.277 178.479 176.300 -0.163 0.000 1.159 24 R CA 1.636 57.633 56.100 -0.171 0.000 0.988 24 R CB -0.158 30.148 30.300 0.010 0.000 0.871 24 R HN 0.469 nan 8.270 nan 0.000 0.458 25 E N 0.362 120.500 120.200 -0.103 0.000 2.046 25 E HA -0.113 4.264 4.350 0.046 0.000 0.190 25 E C 1.260 177.805 176.600 -0.091 0.000 0.982 25 E CA 1.428 57.784 56.400 -0.074 0.000 0.800 25 E CB -0.095 29.576 29.700 -0.049 0.000 0.756 25 E HN 0.273 nan 8.360 nan 0.000 0.449 26 N N -0.042 118.593 118.700 -0.109 0.000 2.300 26 N HA -0.029 4.739 4.740 0.046 0.000 0.179 26 N C 1.597 177.030 175.510 -0.127 0.000 1.016 26 N CA 0.528 53.515 53.050 -0.106 0.000 0.876 26 N CB -0.061 38.364 38.487 -0.103 0.000 0.979 26 N HN 0.177 nan 8.380 nan 0.000 0.432 27 I N 0.743 121.208 120.570 -0.176 0.000 2.226 27 I HA -0.175 4.023 4.170 0.046 0.000 0.245 27 I C 2.230 178.267 176.117 -0.134 0.000 1.100 27 I CA 0.945 62.139 61.300 -0.178 0.000 1.374 27 I CB -0.681 37.156 38.000 -0.273 0.000 1.057 27 I HN 0.187 nan 8.210 nan 0.000 0.413 28 R N 0.561 120.968 120.500 -0.155 0.000 2.189 28 R HA -0.122 4.246 4.340 0.046 0.000 0.223 28 R C 2.097 178.382 176.300 -0.025 0.000 1.092 28 R CA 0.951 57.014 56.100 -0.062 0.000 0.989 28 R CB 0.168 30.445 30.300 -0.039 0.000 0.876 28 R HN 0.188 nan 8.270 nan 0.000 0.457 29 I N -0.344 120.195 120.570 -0.052 0.000 2.296 29 I HA -0.144 4.053 4.170 0.046 0.000 0.242 29 I C 2.224 178.312 176.117 -0.048 0.000 1.087 29 I CA 0.834 62.108 61.300 -0.043 0.000 1.393 29 I CB -0.943 37.026 38.000 -0.051 0.000 1.093 29 I HN -0.015 nan 8.210 nan 0.000 0.421 30 V N 0.662 120.532 119.914 -0.073 0.000 2.343 30 V HA -0.219 3.929 4.120 0.046 0.000 0.247 30 V C 2.692 178.731 176.094 -0.092 0.000 1.051 30 V CA 1.227 63.469 62.300 -0.097 0.000 1.036 30 V CB -0.468 31.267 31.823 -0.146 0.000 0.654 30 V HN 0.177 nan 8.190 nan 0.000 0.451 31 V N -0.249 119.629 119.914 -0.060 0.000 2.469 31 V HA -0.254 3.894 4.120 0.046 0.000 0.251 31 V C 2.517 178.629 176.094 0.031 0.000 1.064 31 V CA 2.228 64.525 62.300 -0.005 0.000 1.066 31 V CB -0.710 31.177 31.823 0.107 0.000 0.667 31 V HN 0.472 nan 8.190 nan 0.000 0.461 32 R N -0.725 119.790 120.500 0.025 0.000 2.240 32 R HA -0.058 4.309 4.340 0.046 0.000 0.203 32 R C 2.118 178.447 176.300 0.048 0.000 1.011 32 R CA 0.711 56.837 56.100 0.044 0.000 1.007 32 R CB 0.134 30.451 30.300 0.029 0.000 0.911 32 R HN 0.612 nan 8.270 nan 0.000 0.468 33 E N 0.569 120.783 120.200 0.023 0.000 2.001 33 E HA -0.176 4.202 4.350 0.046 0.000 0.193 33 E C 1.857 178.509 176.600 0.087 0.000 0.994 33 E CA 1.646 58.074 56.400 0.047 0.000 0.815 33 E CB -0.100 29.605 29.700 0.008 0.000 0.770 33 E HN 0.218 nan 8.360 nan 0.000 0.453 34 I N 1.518 122.112 120.570 0.040 0.000 2.229 34 I HA -0.343 3.855 4.170 0.046 0.000 0.250 34 I C 2.584 178.767 176.117 0.110 0.000 1.096 34 I CA 1.121 62.460 61.300 0.065 0.000 1.358 34 I CB -0.402 37.595 38.000 -0.004 0.000 1.047 34 I HN 0.210 nan 8.210 nan 0.000 0.422 35 E N 0.702 120.971 120.200 0.114 0.000 2.058 35 E HA -0.314 4.063 4.350 0.046 0.000 0.194 35 E C 2.114 178.793 176.600 0.132 0.000 0.997 35 E CA 2.151 58.628 56.400 0.128 0.000 0.801 35 E CB -0.213 29.560 29.700 0.122 0.000 0.746 35 E HN 0.651 nan 8.360 nan 0.000 0.450 36 H N 0.288 119.384 119.070 0.044 0.000 2.299 36 H HA 0.006 4.589 4.556 0.046 0.000 0.302 36 H C 2.424 177.774 175.328 0.037 0.000 1.078 36 H CA 1.868 57.937 56.048 0.034 0.000 1.323 36 H CB -0.432 29.344 29.762 0.022 0.000 1.381 36 H HN 0.070 nan 8.280 nan 0.000 0.498 37 L N -0.492 120.742 121.223 0.018 0.000 1.990 37 L HA -0.272 4.095 4.340 0.046 0.000 0.213 37 L C 2.703 179.560 176.870 -0.023 0.000 1.072 37 L CA 1.652 56.475 54.840 -0.029 0.000 0.755 37 L CB -0.765 41.323 42.059 0.049 0.000 0.889 37 L HN 0.316 nan 8.230 nan 0.000 0.432 38 S N -0.334 115.389 115.700 0.039 0.000 2.369 38 S HA -0.313 4.185 4.470 0.046 0.000 0.225 38 S C 1.942 176.561 174.600 0.032 0.000 1.043 38 S CA 2.086 60.323 58.200 0.062 0.000 1.074 38 S CB -0.251 63.015 63.200 0.110 0.000 0.962 38 S HN 0.226 nan 8.310 nan 0.000 0.433 39 K N 1.337 121.745 120.400 0.014 0.000 2.089 39 K HA -0.141 4.207 4.320 0.046 0.000 0.210 39 K C 2.049 178.630 176.600 -0.032 0.000 1.048 39 K CA 1.821 58.108 56.287 -0.000 0.000 0.926 39 K CB -0.293 32.201 32.500 -0.010 0.000 0.714 39 K HN 0.405 nan 8.250 nan 0.000 0.448 40 E N -1.034 119.110 120.200 -0.093 0.000 2.208 40 E HA -0.115 4.263 4.350 0.046 0.000 0.193 40 E C 1.650 178.226 176.600 -0.041 0.000 0.988 40 E CA 0.737 57.084 56.400 -0.088 0.000 0.828 40 E CB -0.027 29.583 29.700 -0.150 0.000 0.763 40 E HN 0.430 nan 8.360 nan 0.000 0.478 41 A N 1.046 123.852 122.820 -0.023 0.000 1.855 41 A HA -0.238 4.110 4.320 0.046 0.000 0.215 41 A C 2.103 179.693 177.584 0.010 0.000 1.191 41 A CA 1.595 53.627 52.037 -0.008 0.000 0.613 41 A CB -0.607 18.395 19.000 0.003 0.000 0.829 41 A HN 0.314 nan 8.150 nan 0.000 0.442 42 Q N -1.081 118.745 119.800 0.043 0.000 2.181 42 Q HA -0.171 4.197 4.340 0.046 0.000 0.205 42 Q C 1.807 177.844 176.000 0.061 0.000 0.980 42 Q CA 1.662 57.518 55.803 0.088 0.000 0.862 42 Q CB -0.202 28.607 28.738 0.118 0.000 0.905 42 Q HN 0.567 nan 8.270 nan 0.000 0.429 43 I N 0.509 121.097 120.570 0.029 0.000 2.286 43 I HA -0.230 3.968 4.170 0.046 0.000 0.245 43 I C 1.936 178.062 176.117 0.015 0.000 1.104 43 I CA 1.179 62.491 61.300 0.020 0.000 1.397 43 I CB -0.048 37.954 38.000 0.004 0.000 1.072 43 I HN 0.034 nan 8.210 nan 0.000 0.417 44 K N 0.089 120.490 120.400 0.001 0.000 2.097 44 K HA -0.003 4.344 4.320 0.046 0.000 0.205 44 K C 2.022 178.612 176.600 -0.016 0.000 1.050 44 K CA 1.167 57.448 56.287 -0.009 0.000 0.938 44 K CB -0.606 31.883 32.500 -0.019 0.000 0.718 44 K HN 0.331 nan 8.250 nan 0.000 0.442 45 L N 1.138 122.348 121.223 -0.022 0.000 2.549 45 L HA -0.148 4.219 4.340 0.046 0.000 0.229 45 L C 2.313 179.154 176.870 -0.049 0.000 1.158 45 L CA 0.501 55.305 54.840 -0.060 0.000 0.842 45 L CB -0.206 41.808 42.059 -0.074 0.000 0.952 45 L HN 0.158 nan 8.230 nan 0.000 0.452 46 Q N 0.332 120.148 119.800 0.026 0.000 2.167 46 Q HA -0.187 4.180 4.340 0.046 0.000 0.202 46 Q C 2.070 178.128 176.000 0.096 0.000 0.970 46 Q CA 1.244 57.114 55.803 0.111 0.000 0.855 46 Q CB -0.144 28.651 28.738 0.094 0.000 0.911 46 Q HN 0.464 nan 8.270 nan 0.000 0.438 47 I N 0.527 121.113 120.570 0.027 0.000 2.502 47 I HA -0.264 3.933 4.170 0.046 0.000 0.258 47 I C 1.747 177.863 176.117 -0.000 0.000 1.172 47 I CA 0.864 62.178 61.300 0.024 0.000 1.430 47 I CB -0.154 37.850 38.000 0.007 0.000 1.086 47 I HN 0.448 nan 8.210 nan 0.000 0.440 48 I N -2.042 118.458 120.570 -0.117 0.000 2.423 48 I HA -0.296 3.902 4.170 0.046 0.000 0.254 48 I C 2.041 178.135 176.117 -0.038 0.000 1.151 48 I CA 1.602 62.788 61.300 -0.191 0.000 1.421 48 I CB -0.986 36.662 38.000 -0.587 0.000 1.079 48 I HN 0.239 nan 8.210 nan 0.000 0.431 49 H N 1.204 120.329 119.070 0.093 0.000 2.524 49 H HA 0.014 4.597 4.556 0.046 0.000 0.282 49 H C 2.304 177.714 175.328 0.137 0.000 1.016 49 H CA 1.546 57.705 56.048 0.184 0.000 1.270 49 H CB 0.263 30.095 29.762 0.117 0.000 1.394 49 H HN 0.675 nan 8.280 nan 0.000 0.568 50 S N -1.206 114.603 115.700 0.181 0.000 2.931 50 S HA 0.010 4.507 4.470 0.046 0.000 0.251 50 S C 0.570 175.220 174.600 0.085 0.000 1.078 50 S CA -0.357 57.914 58.200 0.118 0.000 0.835 50 S CB 0.883 64.138 63.200 0.092 0.000 0.798 50 S HN 0.061 nan 8.310 nan 0.000 0.495 51 D N 1.331 121.773 120.400 0.070 0.000 2.427 51 D HA 0.380 5.048 4.640 0.046 0.000 0.226 51 D C 0.916 177.251 176.300 0.059 0.000 1.076 51 D CA -0.354 53.679 54.000 0.055 0.000 0.849 51 D CB 1.004 41.827 40.800 0.037 0.000 1.052 51 D HN 0.165 nan 8.370 nan 0.000 0.515 52 L N 2.508 123.773 121.223 0.071 0.000 2.127 52 L HA -0.211 4.157 4.340 0.046 0.000 0.211 52 L C 2.304 179.207 176.870 0.056 0.000 1.089 52 L CA 1.300 56.190 54.840 0.082 0.000 0.757 52 L CB -0.352 41.753 42.059 0.076 0.000 0.899 52 L HN 0.399 nan 8.230 nan 0.000 0.434 53 S N -1.213 114.510 115.700 0.039 0.000 2.423 53 S HA -0.185 4.313 4.470 0.046 0.000 0.231 53 S C 1.762 176.372 174.600 0.016 0.000 1.014 53 S CA 0.546 58.761 58.200 0.026 0.000 0.965 53 S CB -0.169 63.044 63.200 0.021 0.000 0.785 53 S HN 0.406 nan 8.310 nan 0.000 0.495 54 Q N 0.919 120.728 119.800 0.014 0.000 2.437 54 Q HA 0.174 4.541 4.340 0.046 0.000 0.210 54 Q C 1.972 177.963 176.000 -0.015 0.000 0.972 54 Q CA 0.502 56.305 55.803 0.000 0.000 0.903 54 Q CB -0.673 28.065 28.738 -0.000 0.000 0.967 54 Q HN 0.675 nan 8.270 nan 0.000 0.486 55 I N 0.352 120.914 120.570 -0.013 0.000 2.087 55 I HA -0.381 3.817 4.170 0.046 0.000 0.240 55 I C 2.156 178.251 176.117 -0.038 0.000 1.054 55 I CA 1.452 62.731 61.300 -0.035 0.000 1.311 55 I CB -0.439 37.554 38.000 -0.012 0.000 1.024 55 I HN 0.081 nan 8.210 nan 0.000 0.402 56 S N 0.405 116.092 115.700 -0.023 0.000 2.383 56 S HA -0.217 4.281 4.470 0.046 0.000 0.229 56 S C 2.180 176.765 174.600 -0.025 0.000 1.030 56 S CA 1.425 59.611 58.200 -0.023 0.000 1.002 56 S CB -0.433 62.759 63.200 -0.014 0.000 0.829 56 S HN 0.585 nan 8.310 nan 0.000 0.467 57 A N 1.149 123.957 122.820 -0.021 0.000 1.930 57 A HA 0.203 4.551 4.320 0.046 0.000 0.217 57 A C 2.293 179.860 177.584 -0.028 0.000 1.175 57 A CA 1.579 53.604 52.037 -0.020 0.000 0.627 57 A CB -0.844 18.148 19.000 -0.013 0.000 0.815 57 A HN 0.515 nan 8.150 nan 0.000 0.443 58 A N -1.215 121.582 122.820 -0.039 0.000 1.898 58 A HA -0.065 4.283 4.320 0.046 0.000 0.214 58 A C 2.222 179.770 177.584 -0.059 0.000 1.183 58 A CA 1.381 53.388 52.037 -0.050 0.000 0.622 58 A CB -1.145 17.815 19.000 -0.067 0.000 0.824 58 A HN 0.559 nan 8.150 nan 0.000 0.444 59 C N -0.758 118.503 119.300 -0.065 0.000 2.422 59 C HA -0.006 4.482 4.460 0.046 0.000 0.279 59 C C 2.873 177.833 174.990 -0.051 0.000 1.305 59 C CA 0.724 59.701 59.018 -0.069 0.000 1.757 59 C CB -1.477 26.221 27.740 -0.070 0.000 1.962 59 C HN 0.704 nan 8.230 nan 0.000 0.499 60 G N -0.347 108.430 108.800 -0.039 0.000 2.430 60 G HA2 -0.073 3.915 3.960 0.046 0.000 0.216 60 G HA3 -0.073 3.915 3.960 0.046 0.000 0.216 60 G C 1.460 176.344 174.900 -0.027 0.000 1.146 60 G CA 0.299 45.382 45.100 -0.029 0.000 0.793 60 G HN 0.375 nan 8.290 nan 0.000 0.537 61 L N 1.561 122.767 121.223 -0.029 0.000 2.027 61 L HA 0.204 4.571 4.340 0.046 0.000 0.206 61 L C 3.098 179.951 176.870 -0.028 0.000 1.074 61 L CA 1.909 56.734 54.840 -0.026 0.000 0.745 61 L CB -1.141 40.903 42.059 -0.026 0.000 0.898 61 L HN 0.257 nan 8.230 nan 0.000 0.433 62 A N -0.614 122.183 122.820 -0.038 0.000 1.883 62 A HA -0.278 4.070 4.320 0.046 0.000 0.217 62 A C 2.524 180.087 177.584 -0.034 0.000 1.186 62 A CA 1.941 53.953 52.037 -0.041 0.000 0.624 62 A CB -0.632 18.329 19.000 -0.064 0.000 0.822 62 A HN 0.434 nan 8.150 nan 0.000 0.444 63 R N -0.524 119.954 120.500 -0.037 0.000 2.152 63 R HA -0.122 4.245 4.340 0.046 0.000 0.232 63 R C 2.238 178.526 176.300 -0.020 0.000 1.117 63 R CA 1.718 57.800 56.100 -0.031 0.000 0.981 63 R CB -0.132 30.149 30.300 -0.031 0.000 0.870 63 R HN 0.587 nan 8.270 nan 0.000 0.451 64 K N -0.444 119.945 120.400 -0.017 0.000 2.211 64 K HA -0.066 4.281 4.320 0.046 0.000 0.201 64 K C 1.686 178.282 176.600 -0.006 0.000 1.052 64 K CA 0.647 56.928 56.287 -0.011 0.000 0.973 64 K CB 0.322 32.816 32.500 -0.011 0.000 0.766 64 K HN 0.121 nan 8.250 nan 0.000 0.466 65 Q N 0.553 120.349 119.800 -0.007 0.000 2.083 65 Q HA -0.080 4.287 4.340 0.046 0.000 0.198 65 Q C 2.248 178.255 176.000 0.012 0.000 0.969 65 Q CA 0.979 56.782 55.803 0.001 0.000 0.838 65 Q CB -0.236 28.499 28.738 -0.005 0.000 0.900 65 Q HN 0.138 nan 8.270 nan 0.000 0.436 66 V N 2.463 122.380 119.914 0.005 0.000 2.252 66 V HA -0.303 3.845 4.120 0.046 0.000 0.249 66 V C 2.460 178.558 176.094 0.007 0.000 1.056 66 V CA 2.422 64.727 62.300 0.007 0.000 1.022 66 V CB -0.906 30.911 31.823 -0.010 0.000 0.641 66 V HN 0.557 nan 8.190 nan 0.000 0.445 67 E N -0.039 120.161 120.200 -0.001 0.000 2.265 67 E HA -0.246 4.132 4.350 0.046 0.000 0.196 67 E C 2.108 178.712 176.600 0.007 0.000 0.996 67 E CA 1.345 57.744 56.400 -0.002 0.000 0.832 67 E CB -0.309 29.388 29.700 -0.006 0.000 0.756 67 E HN 0.478 nan 8.360 nan 0.000 0.491 68 L N 1.211 122.442 121.223 0.013 0.000 2.156 68 L HA -0.067 4.300 4.340 0.046 0.000 0.208 68 L C 2.244 179.135 176.870 0.034 0.000 1.095 68 L CA 1.419 56.270 54.840 0.019 0.000 0.770 68 L CB -0.037 42.034 42.059 0.019 0.000 0.914 68 L HN 0.600 nan 8.230 nan 0.000 0.439 69 C N -3.527 115.806 119.300 0.055 0.000 2.884 69 C HA 0.611 5.098 4.460 0.046 0.000 0.287 69 C C 2.349 177.430 174.990 0.151 0.000 1.310 69 C CA -0.533 58.546 59.018 0.102 0.000 1.725 69 C CB -1.297 26.523 27.740 0.134 0.000 2.060 69 C HN 0.355 nan 8.230 nan 0.000 0.618 70 A N 0.890 123.747 122.820 0.062 0.000 2.014 70 A HA -0.087 4.260 4.320 0.046 0.000 0.218 70 A C 2.298 179.904 177.584 0.037 0.000 1.163 70 A CA 1.260 53.310 52.037 0.023 0.000 0.652 70 A CB -0.455 18.531 19.000 -0.024 0.000 0.808 70 A HN 0.683 nan 8.150 nan 0.000 0.449 71 Q N -0.432 119.384 119.800 0.027 0.000 2.172 71 Q HA -0.086 4.281 4.340 0.046 0.000 0.200 71 Q C 1.762 177.753 176.000 -0.014 0.000 0.964 71 Q CA 1.117 56.921 55.803 0.001 0.000 0.855 71 Q CB 0.060 28.796 28.738 -0.003 0.000 0.918 71 Q HN 0.413 nan 8.270 nan 0.000 0.444 72 K N -0.372 120.030 120.400 0.004 0.000 2.076 72 K HA -0.099 4.249 4.320 0.046 0.000 0.204 72 K C 1.755 178.262 176.600 -0.155 0.000 1.051 72 K CA 1.079 57.326 56.287 -0.067 0.000 0.949 72 K CB -0.314 32.148 32.500 -0.063 0.000 0.726 72 K HN 0.289 nan 8.250 nan 0.000 0.443 73 Y N 2.382 122.553 120.300 -0.216 0.000 2.384 73 Y HA -0.182 4.393 4.550 0.042 0.000 0.289 73 Y C 2.506 178.152 175.900 -0.423 0.000 1.152 73 Y CA 1.118 58.989 58.100 -0.382 0.000 1.258 73 Y CB 0.001 38.259 38.460 -0.337 0.000 0.979 73 Y HN 0.116 nan 8.280 nan 0.000 0.549 74 Q N 0.130 119.854 119.800 -0.127 0.000 2.049 74 Q HA -0.175 4.193 4.340 0.046 0.000 0.198 74 Q C 2.247 178.144 176.000 -0.171 0.000 0.971 74 Q CA 1.286 57.004 55.803 -0.141 0.000 0.833 74 Q CB -0.409 28.283 28.738 -0.078 0.000 0.896 74 Q HN 0.417 nan 8.270 nan 0.000 0.434 75 K N 0.537 120.843 120.400 -0.156 0.000 2.057 75 K HA -0.137 4.211 4.320 0.046 0.000 0.207 75 K C 2.070 178.545 176.600 -0.208 0.000 1.049 75 K CA 0.680 56.876 56.287 -0.151 0.000 0.931 75 K CB -0.195 32.233 32.500 -0.121 0.000 0.714 75 K HN 0.040 nan 8.250 nan 0.000 0.440 76 L N 0.531 121.567 121.223 -0.311 0.000 2.131 76 L HA -0.072 4.296 4.340 0.046 0.000 0.210 76 L C 1.953 178.576 176.870 -0.411 0.000 1.092 76 L CA 1.902 56.502 54.840 -0.400 0.000 0.759 76 L CB -0.474 41.209 42.059 -0.626 0.000 0.903 76 L HN 0.205 nan 8.230 nan 0.000 0.435 77 A N -0.583 121.955 122.820 -0.469 0.000 2.119 77 A HA -0.110 4.238 4.320 0.046 0.000 0.216 77 A C 2.026 179.567 177.584 -0.072 0.000 1.152 77 A CA 1.117 52.932 52.037 -0.370 0.000 0.708 77 A CB -0.520 18.225 19.000 -0.425 0.000 0.805 77 A HN 0.729 nan 8.150 nan 0.000 0.460 78 E N -0.205 119.934 120.200 -0.101 0.000 2.415 78 E HA 0.120 4.498 4.350 0.046 0.000 0.197 78 E C 1.312 177.885 176.600 -0.045 0.000 1.007 78 E CA 0.023 56.397 56.400 -0.044 0.000 0.890 78 E CB -0.251 29.418 29.700 -0.052 0.000 0.891 78 E HN 0.548 nan 8.360 nan 0.000 0.496 79 L N 1.229 122.402 121.223 -0.082 0.000 2.418 79 L HA 0.140 4.507 4.340 0.046 0.000 0.218 79 L C 0.664 177.483 176.870 -0.085 0.000 1.125 79 L CA 0.025 54.809 54.840 -0.094 0.000 0.835 79 L CB 0.178 42.157 42.059 -0.133 0.000 0.953 79 L HN -0.024 nan 8.230 nan 0.000 0.454 80 V N 3.096 123.003 119.914 -0.012 0.000 2.408 80 V HA 0.195 4.342 4.120 0.046 0.000 0.267 80 V C -1.709 174.452 176.094 0.112 0.000 1.047 80 V CA -1.309 61.033 62.300 0.070 0.000 0.937 80 V CB 0.663 32.631 31.823 0.241 0.000 0.999 80 V HN 0.077 nan 8.190 nan 0.000 0.472 81 P HA 0.435 nan 4.420 nan 0.000 0.275 81 P C 0.332 177.726 177.300 0.156 0.000 1.228 81 P CA 0.611 63.779 63.100 0.114 0.000 0.786 81 P CB 1.279 33.041 31.700 0.103 0.000 0.927 82 A N 2.824 125.719 122.820 0.124 0.000 5.481 82 A HA -0.153 4.195 4.320 0.046 0.000 0.318 82 A C 0.945 178.613 177.584 0.140 0.000 1.837 82 A CA 1.319 53.427 52.037 0.118 0.000 0.717 82 A CB -2.271 16.797 19.000 0.112 0.000 1.349 82 A HN 0.843 nan 8.150 nan 0.000 0.388 83 G N -1.554 107.329 108.800 0.138 0.000 3.963 83 G HA2 0.523 4.511 3.960 0.046 0.000 0.315 83 G HA3 0.523 4.511 3.960 0.046 0.000 0.315 83 G C 0.024 175.039 174.900 0.191 0.000 1.254 83 G CA 0.719 45.909 45.100 0.150 0.000 1.395 83 G HN 0.649 nan 8.290 nan 0.000 0.538 84 Q N 0.754 120.701 119.800 0.245 0.000 2.038 84 Q HA 0.114 4.482 4.340 0.046 0.000 0.240 84 Q C 0.654 176.857 176.000 0.339 0.000 0.831 84 Q CA -0.614 55.350 55.803 0.269 0.000 1.068 84 Q CB 0.536 29.449 28.738 0.293 0.000 1.241 84 Q HN 0.640 nan 8.270 nan 0.000 0.435 85 Y N 0.373 120.763 120.300 0.151 0.000 1.977 85 Y HA -0.379 4.196 4.550 0.043 0.000 0.264 85 Y C 1.231 177.112 175.900 -0.031 0.000 1.167 85 Y CA 2.225 60.360 58.100 0.057 0.000 1.102 85 Y CB -0.062 38.248 38.460 -0.250 0.000 0.948 85 Y HN 0.238 nan 8.280 nan 0.000 0.489 86 Y N -0.018 120.454 120.300 0.286 0.000 2.680 86 Y HA -0.077 4.490 4.550 0.028 0.000 0.303 86 Y C 2.422 178.258 175.900 -0.108 0.000 1.166 86 Y CA 1.026 59.164 58.100 0.063 0.000 1.344 86 Y CB -0.510 38.018 38.460 0.115 0.000 1.002 86 Y HN 0.140 nan 8.280 nan 0.000 0.537 87 R N -0.640 119.827 120.500 -0.056 0.000 2.062 87 R HA -0.120 4.248 4.340 0.046 0.000 0.229 87 R C 0.870 176.830 176.300 -0.567 0.000 1.128 87 R CA 1.645 57.520 56.100 -0.375 0.000 0.960 87 R CB -0.239 29.705 30.300 -0.593 0.000 0.855 87 R HN 0.328 nan 8.270 nan 0.000 0.432 88 Y N -0.329 119.932 120.300 -0.065 0.000 2.449 88 Y HA 0.170 4.742 4.550 0.036 0.000 0.254 88 Y C 2.080 177.600 175.900 -0.634 0.000 1.140 88 Y CA 0.327 58.376 58.100 -0.084 0.000 1.272 88 Y CB 0.258 38.797 38.460 0.131 0.000 1.114 88 Y HN 0.130 nan 8.280 nan 0.000 0.525 89 S N -0.410 114.758 115.700 -0.886 0.000 2.488 89 S HA -0.226 4.271 4.470 0.046 0.000 0.246 89 S C 1.243 175.079 174.600 -1.273 0.000 0.992 89 S CA 1.626 58.812 58.200 -1.691 0.000 0.963 89 S CB -0.306 62.303 63.200 -0.986 0.000 0.754 89 S HN 0.338 nan 8.310 nan 0.000 0.519 90 D N 1.616 121.577 120.400 -0.732 0.000 2.178 90 D HA -0.038 4.630 4.640 0.046 0.000 0.202 90 D C 1.587 177.596 176.300 -0.484 0.000 0.974 90 D CA 1.195 54.867 54.000 -0.548 0.000 0.841 90 D CB -0.523 40.016 40.800 -0.437 0.000 0.953 90 D HN 0.682 nan 8.370 nan 0.000 0.478 91 H N -1.862 116.995 119.070 -0.354 0.000 2.521 91 H HA -0.034 4.549 4.556 0.044 0.000 0.286 91 H C 1.063 176.417 175.328 0.044 0.000 1.034 91 H CA 1.371 57.370 56.048 -0.083 0.000 1.278 91 H CB -0.025 29.774 29.762 0.061 0.000 1.386 91 H HN 0.399 nan 8.280 nan 0.000 0.567 92 W N -2.922 118.425 121.300 0.080 0.000 2.534 92 W HA 0.374 5.054 4.660 0.033 0.000 0.339 92 W C 1.150 177.694 176.519 0.042 0.000 0.961 92 W CA -0.221 57.162 57.345 0.063 0.000 1.545 92 W CB -0.430 29.056 29.460 0.044 0.000 1.104 92 W HN -0.316 nan 8.180 nan 0.000 0.538 93 T N 1.991 116.370 114.554 -0.292 0.000 2.607 93 T HA -0.232 4.146 4.350 0.046 0.000 0.267 93 T C 1.413 176.020 174.700 -0.156 0.000 1.049 93 T CA 2.899 64.829 62.100 -0.282 0.000 1.162 93 T CB -0.418 68.101 68.868 -0.580 0.000 0.863 93 T HN 0.116 nan 8.240 nan 0.000 0.424 94 F N 0.816 120.809 119.950 0.071 0.000 2.134 94 F HA -0.032 4.525 4.527 0.051 0.000 0.299 94 F C 2.251 178.129 175.800 0.129 0.000 1.097 94 F CA 0.422 58.469 58.000 0.077 0.000 1.264 94 F CB -0.714 38.308 39.000 0.037 0.000 1.001 94 F HN 0.146 nan 8.300 nan 0.000 0.479 95 I N -0.086 120.686 120.570 0.336 0.000 2.179 95 I HA -0.255 3.942 4.170 0.046 0.000 0.242 95 I C 2.416 178.732 176.117 0.331 0.000 1.088 95 I CA 1.584 63.068 61.300 0.306 0.000 1.357 95 I CB -1.839 36.336 38.000 0.292 0.000 1.051 95 I HN 0.132 nan 8.210 nan 0.000 0.409 96 T N 0.574 115.359 114.554 0.385 0.000 2.746 96 T HA -0.210 4.167 4.350 0.046 0.000 0.267 96 T C 1.884 176.744 174.700 0.267 0.000 1.039 96 T CA 1.305 63.633 62.100 0.381 0.000 1.142 96 T CB -0.156 68.993 68.868 0.468 0.000 0.866 96 T HN 0.421 nan 8.240 nan 0.000 0.444 97 Q N 0.229 120.170 119.800 0.234 0.000 2.119 97 Q HA -0.010 4.358 4.340 0.046 0.000 0.201 97 Q C 2.534 178.670 176.000 0.226 0.000 0.972 97 Q CA 1.036 56.961 55.803 0.203 0.000 0.847 97 Q CB -0.119 28.722 28.738 0.172 0.000 0.903 97 Q HN 0.358 nan 8.270 nan 0.000 0.433 98 R N 0.297 120.937 120.500 0.234 0.000 2.115 98 R HA -0.052 4.315 4.340 0.046 0.000 0.230 98 R C 2.142 178.634 176.300 0.320 0.000 1.111 98 R CA 0.704 56.958 56.100 0.257 0.000 0.976 98 R CB -0.006 30.416 30.300 0.204 0.000 0.870 98 R HN 0.240 nan 8.270 nan 0.000 0.445 99 L N 0.202 121.572 121.223 0.244 0.000 2.005 99 L HA -0.180 4.188 4.340 0.046 0.000 0.207 99 L C 2.243 179.201 176.870 0.146 0.000 1.072 99 L CA 1.270 56.218 54.840 0.180 0.000 0.744 99 L CB -0.359 41.791 42.059 0.150 0.000 0.895 99 L HN 0.218 nan 8.230 nan 0.000 0.433 100 I N -0.498 120.173 120.570 0.168 0.000 2.143 100 I HA -0.422 3.776 4.170 0.046 0.000 0.245 100 I C 2.508 178.712 176.117 0.144 0.000 1.068 100 I CA 1.874 63.271 61.300 0.162 0.000 1.326 100 I CB -0.487 37.627 38.000 0.191 0.000 1.028 100 I HN 0.224 nan 8.210 nan 0.000 0.412 101 F N 1.734 121.713 119.950 0.049 0.000 2.046 101 F HA -0.246 4.308 4.527 0.045 0.000 0.297 101 F C 2.287 178.099 175.800 0.021 0.000 1.123 101 F CA 1.735 59.754 58.000 0.031 0.000 1.199 101 F CB -0.539 38.482 39.000 0.036 0.000 0.972 101 F HN -0.115 nan 8.300 nan 0.000 0.474 102 I N 0.567 120.987 120.570 -0.251 0.000 2.091 102 I HA -0.371 3.827 4.170 0.046 0.000 0.239 102 I C 2.467 178.414 176.117 -0.283 0.000 1.061 102 I CA 2.138 63.221 61.300 -0.362 0.000 1.317 102 I CB -0.648 37.319 38.000 -0.056 0.000 1.031 102 I HN 0.189 nan 8.210 nan 0.000 0.401 103 I N 0.576 121.068 120.570 -0.130 0.000 2.194 103 I HA -0.356 3.842 4.170 0.046 0.000 0.246 103 I C 2.683 178.722 176.117 -0.130 0.000 1.093 103 I CA 1.611 62.852 61.300 -0.098 0.000 1.355 103 I CB -0.525 37.458 38.000 -0.028 0.000 1.046 103 I HN 0.246 nan 8.210 nan 0.000 0.413 104 A N 0.240 122.982 122.820 -0.130 0.000 1.930 104 A HA -0.185 4.163 4.320 0.046 0.000 0.217 104 A C 2.232 179.726 177.584 -0.149 0.000 1.175 104 A CA 1.545 53.527 52.037 -0.092 0.000 0.627 104 A CB -0.686 18.302 19.000 -0.021 0.000 0.815 104 A HN 0.401 nan 8.150 nan 0.000 0.443 105 L N -0.163 120.879 121.223 -0.302 0.000 2.044 105 L HA -0.057 4.311 4.340 0.046 0.000 0.205 105 L C 2.347 179.089 176.870 -0.212 0.000 1.075 105 L CA 1.800 56.453 54.840 -0.313 0.000 0.747 105 L CB -0.582 41.129 42.059 -0.580 0.000 0.903 105 L HN 0.129 nan 8.230 nan 0.000 0.435 106 V N 0.304 120.081 119.914 -0.228 0.000 2.278 106 V HA -0.343 3.804 4.120 0.046 0.000 0.251 106 V C 2.535 178.538 176.094 -0.152 0.000 1.062 106 V CA 2.059 64.260 62.300 -0.166 0.000 1.038 106 V CB -0.737 31.001 31.823 -0.143 0.000 0.646 106 V HN 0.418 nan 8.190 nan 0.000 0.447 107 I N -1.194 119.270 120.570 -0.177 0.000 2.439 107 I HA -0.190 4.008 4.170 0.046 0.000 0.251 107 I C 2.310 178.231 176.117 -0.325 0.000 1.139 107 I CA 1.674 62.817 61.300 -0.262 0.000 1.438 107 I CB -1.005 36.791 38.000 -0.339 0.000 1.085 107 I HN 0.440 nan 8.210 nan 0.000 0.427 108 Y N 1.761 121.852 120.300 -0.348 0.000 2.200 108 Y HA -0.165 4.413 4.550 0.046 0.000 0.290 108 Y C 2.489 178.235 175.900 -0.258 0.000 1.137 108 Y CA 1.573 59.451 58.100 -0.370 0.000 1.163 108 Y CB -0.168 38.035 38.460 -0.429 0.000 0.988 108 Y HN -0.014 nan 8.280 nan 0.000 0.518 109 L N 0.010 121.215 121.223 -0.030 0.000 2.131 109 L HA -0.186 4.181 4.340 0.046 0.000 0.210 109 L C 2.233 179.030 176.870 -0.123 0.000 1.092 109 L CA 1.540 56.358 54.840 -0.038 0.000 0.759 109 L CB -0.407 41.619 42.059 -0.056 0.000 0.903 109 L HN 0.337 nan 8.230 nan 0.000 0.435 110 E N -0.353 119.759 120.200 -0.146 0.000 2.060 110 E HA -0.055 4.323 4.350 0.046 0.000 0.189 110 E C 1.768 178.306 176.600 -0.102 0.000 0.974 110 E CA 1.132 57.469 56.400 -0.106 0.000 0.808 110 E CB 0.060 29.709 29.700 -0.085 0.000 0.768 110 E HN 0.456 nan 8.360 nan 0.000 0.453 111 A N -0.693 122.039 122.820 -0.145 0.000 2.548 111 A HA 0.432 4.779 4.320 0.046 0.000 0.236 111 A C 1.353 178.907 177.584 -0.049 0.000 1.246 111 A CA 0.574 52.606 52.037 -0.009 0.000 0.993 111 A CB 0.837 19.986 19.000 0.247 0.000 1.209 111 A HN 0.262 nan 8.150 nan 0.000 0.570 112 G N -0.432 108.122 108.800 -0.411 0.000 2.147 112 G HA2 -0.215 3.772 3.960 0.046 0.000 0.244 112 G HA3 -0.215 3.772 3.960 0.046 0.000 0.244 112 G C 0.009 174.768 174.900 -0.236 0.000 1.005 112 G CA 0.680 45.373 45.100 -0.678 0.000 0.713 112 G HN 1.590 nan 8.290 nan 0.000 0.515 113 F N -2.055 117.806 119.950 -0.149 0.000 2.654 113 F HA 0.887 5.442 4.527 0.045 0.000 0.334 113 F C -0.462 175.507 175.800 0.281 0.000 1.078 113 F CA -2.647 55.438 58.000 0.142 0.000 0.986 113 F CB 1.008 40.063 39.000 0.092 0.000 1.362 113 F HN 0.154 nan 8.300 nan 0.000 0.498 114 L N 3.334 124.842 121.223 0.474 0.000 2.276 114 L HA 0.578 4.946 4.340 0.046 0.000 0.286 114 L C -0.410 176.586 176.870 0.210 0.000 1.061 114 L CA -0.935 54.119 54.840 0.357 0.000 0.807 114 L CB 1.027 43.317 42.059 0.386 0.000 1.177 114 L HN 0.654 nan 8.230 nan 0.000 0.429 115 V N 2.315 122.274 119.914 0.076 0.000 2.655 115 V HA 0.334 4.482 4.120 0.046 0.000 0.300 115 V C 0.865 177.118 176.094 0.264 0.000 1.044 115 V CA -0.120 62.255 62.300 0.124 0.000 1.095 115 V CB -0.123 31.754 31.823 0.090 0.000 0.952 115 V HN 0.952 nan 8.190 nan 0.000 0.485 116 T N 1.617 116.296 114.554 0.208 0.000 2.860 116 T HA 0.247 4.625 4.350 0.046 0.000 0.299 116 T C 1.026 175.685 174.700 -0.068 0.000 1.045 116 T CA 0.179 62.333 62.100 0.089 0.000 1.071 116 T CB 1.017 69.919 68.868 0.057 0.000 0.985 116 T HN 0.823 nan 8.240 nan 0.000 0.537 117 R N 0.640 120.861 120.500 -0.466 0.000 2.091 117 R HA -0.148 4.220 4.340 0.046 0.000 0.238 117 R C 2.076 178.258 176.300 -0.196 0.000 1.136 117 R CA 1.883 57.617 56.100 -0.610 0.000 0.959 117 R CB -0.423 29.379 30.300 -0.829 0.000 0.856 117 R HN 0.820 nan 8.270 nan 0.000 0.437 118 E N -0.427 119.695 120.200 -0.130 0.000 2.097 118 E HA -0.167 4.211 4.350 0.046 0.000 0.196 118 E C 1.902 178.491 176.600 -0.019 0.000 1.000 118 E CA 2.285 58.653 56.400 -0.055 0.000 0.804 118 E CB -0.217 29.463 29.700 -0.033 0.000 0.740 118 E HN 0.418 nan 8.360 nan 0.000 0.454 119 T N -0.164 114.391 114.554 0.002 0.000 2.770 119 T HA -0.085 4.293 4.350 0.046 0.000 0.263 119 T C 2.057 176.769 174.700 0.021 0.000 1.039 119 T CA 1.103 63.219 62.100 0.027 0.000 1.142 119 T CB -0.390 68.516 68.868 0.063 0.000 0.868 119 T HN -0.034 nan 8.240 nan 0.000 0.435 120 V N 2.146 122.081 119.914 0.034 0.000 2.287 120 V HA -0.219 3.928 4.120 0.046 0.000 0.248 120 V C 2.992 179.090 176.094 0.007 0.000 1.053 120 V CA 1.816 64.143 62.300 0.045 0.000 1.027 120 V CB -1.377 30.522 31.823 0.127 0.000 0.646 120 V HN 0.554 nan 8.190 nan 0.000 0.447 121 A N -0.766 122.054 122.820 0.001 0.000 1.883 121 A HA -0.293 4.055 4.320 0.046 0.000 0.217 121 A C 2.293 179.866 177.584 -0.018 0.000 1.186 121 A CA 2.121 54.153 52.037 -0.009 0.000 0.624 121 A CB -0.570 18.432 19.000 0.005 0.000 0.822 121 A HN 0.602 nan 8.150 nan 0.000 0.444 122 E N -0.757 119.437 120.200 -0.009 0.000 2.051 122 E HA -0.190 4.188 4.350 0.046 0.000 0.192 122 E C 2.117 178.706 176.600 -0.018 0.000 0.991 122 E CA 1.499 57.894 56.400 -0.008 0.000 0.799 122 E CB -0.194 29.507 29.700 0.001 0.000 0.748 122 E HN 0.682 nan 8.360 nan 0.000 0.449 123 M N 0.029 119.618 119.600 -0.018 0.000 2.229 123 M HA -0.143 4.365 4.480 0.046 0.000 0.264 123 M C 2.169 178.439 176.300 -0.050 0.000 1.063 123 M CA 1.061 56.346 55.300 -0.025 0.000 1.114 123 M CB -0.034 32.555 32.600 -0.019 0.000 1.387 123 M HN 0.163 nan 8.290 nan 0.000 0.420 124 L N -0.642 120.533 121.223 -0.080 0.000 2.375 124 L HA 0.143 4.511 4.340 0.046 0.000 0.215 124 L C 0.881 177.667 176.870 -0.140 0.000 1.108 124 L CA 0.164 54.910 54.840 -0.157 0.000 0.830 124 L CB -0.190 41.706 42.059 -0.272 0.000 0.959 124 L HN 0.554 nan 8.230 nan 0.000 0.457 125 G N 1.251 110.004 108.800 -0.079 0.000 2.417 125 G HA2 -0.224 3.764 3.960 0.046 0.000 0.291 125 G HA3 -0.224 3.764 3.960 0.046 0.000 0.291 125 G C -0.509 174.369 174.900 -0.036 0.000 1.094 125 G CA -0.022 45.050 45.100 -0.047 0.000 1.146 125 G HN 0.207 nan 8.290 nan 0.000 0.519 126 L N -1.163 120.057 121.223 -0.004 0.000 2.322 126 L HA 0.759 5.127 4.340 0.046 0.000 0.252 126 L C -0.122 176.801 176.870 0.089 0.000 1.055 126 L CA -1.619 53.269 54.840 0.079 0.000 0.849 126 L CB 1.411 43.530 42.059 0.100 0.000 1.446 126 L HN -0.078 nan 8.230 nan 0.000 0.416 127 K N 0.221 120.706 120.400 0.141 0.000 2.106 127 K HA 0.501 4.849 4.320 0.046 0.000 0.246 127 K C 0.543 177.200 176.600 0.094 0.000 0.987 127 K CA -0.508 55.837 56.287 0.098 0.000 0.904 127 K CB 1.362 33.914 32.500 0.087 0.000 1.071 127 K HN 0.463 nan 8.250 nan 0.000 0.453 128 I N -0.059 120.539 120.570 0.046 0.000 3.226 128 I HA -0.102 4.096 4.170 0.046 0.000 0.277 128 I C 0.657 176.786 176.117 0.021 0.000 1.243 128 I CA 0.470 61.789 61.300 0.031 0.000 1.459 128 I CB 0.262 38.260 38.000 -0.002 0.000 1.093 128 I HN 0.502 nan 8.210 nan 0.000 0.453 129 S N -1.174 114.513 115.700 -0.021 0.000 2.541 129 S HA 0.323 4.820 4.470 0.046 0.000 0.280 129 S C 0.441 174.853 174.600 -0.314 0.000 1.112 129 S CA -0.744 57.379 58.200 -0.129 0.000 0.925 129 S CB 2.124 65.268 63.200 -0.094 0.000 1.067 129 S HN 0.111 nan 8.310 nan 0.000 0.479 130 Q N 3.075 122.474 119.800 -0.668 0.000 2.135 130 Q HA -0.281 4.086 4.340 0.046 0.000 0.218 130 Q C 1.729 177.524 176.000 -0.342 0.000 1.058 130 Q CA 3.264 58.605 55.803 -0.771 0.000 0.926 130 Q CB -1.340 27.151 28.738 -0.412 0.000 1.065 130 Q HN 0.875 nan 8.270 nan 0.000 0.433 131 S N 0.766 116.352 115.700 -0.190 0.000 2.444 131 S HA -0.251 4.246 4.470 0.046 0.000 0.225 131 S C 1.578 176.145 174.600 -0.055 0.000 1.042 131 S CA 1.837 59.982 58.200 -0.092 0.000 1.132 131 S CB -0.793 62.369 63.200 -0.065 0.000 1.099 131 S HN 0.716 nan 8.310 nan 0.000 0.417 132 E N 1.284 121.460 120.200 -0.040 0.000 2.515 132 E HA 0.369 4.747 4.350 0.046 0.000 0.201 132 E C 0.844 177.455 176.600 0.020 0.000 1.071 132 E CA 0.347 56.743 56.400 -0.006 0.000 0.880 132 E CB -0.255 29.444 29.700 -0.002 0.000 0.828 132 E HN 0.518 nan 8.360 nan 0.000 0.540 133 G N 0.513 109.327 108.800 0.023 0.000 2.343 133 G HA2 0.064 4.052 3.960 0.046 0.000 0.289 133 G HA3 0.064 4.052 3.960 0.046 0.000 0.289 133 G C -1.614 173.376 174.900 0.150 0.000 1.295 133 G CA -1.118 44.036 45.100 0.090 0.000 0.869 133 G HN 0.130 nan 8.290 nan 0.000 0.522 134 F N 3.376 123.375 119.950 0.081 0.000 2.569 134 F HA 0.349 4.907 4.527 0.050 0.000 0.395 134 F C 1.296 177.167 175.800 0.118 0.000 1.028 134 F CA 0.565 58.644 58.000 0.133 0.000 1.158 134 F CB 0.268 39.324 39.000 0.094 0.000 1.023 134 F HN 0.724 nan 8.300 nan 0.000 0.547 135 H N 5.356 124.322 119.070 -0.174 0.000 2.824 135 H HA 0.574 5.161 4.556 0.051 0.000 0.345 135 H C -1.805 173.543 175.328 0.034 0.000 1.252 135 H CA -1.547 54.461 56.048 -0.068 0.000 1.246 135 H CB 1.421 31.066 29.762 -0.196 0.000 1.908 135 H HN 0.612 nan 8.280 nan 0.000 0.601 136 L N 1.710 122.958 121.223 0.043 0.000 2.316 136 L HA 0.299 4.666 4.340 0.046 0.000 0.280 136 L C -0.866 176.066 176.870 0.104 0.000 1.006 136 L CA -0.391 54.484 54.840 0.059 0.000 0.836 136 L CB 1.056 43.174 42.059 0.098 0.000 1.221 136 L HN 0.577 nan 8.230 nan 0.000 0.418 137 D N 2.934 123.392 120.400 0.097 0.000 2.351 137 D HA 0.135 4.802 4.640 0.046 0.000 0.251 137 D C 1.245 177.675 176.300 0.215 0.000 1.137 137 D CA -0.067 54.052 54.000 0.199 0.000 0.879 137 D CB 1.800 42.745 40.800 0.240 0.000 1.181 137 D HN 0.403 nan 8.370 nan 0.000 0.448 138 V N 3.639 123.672 119.914 0.198 0.000 2.317 138 V HA -0.304 3.843 4.120 0.046 0.000 0.251 138 V C 1.939 178.176 176.094 0.238 0.000 1.065 138 V CA 1.932 64.350 62.300 0.198 0.000 1.049 138 V CB -0.499 31.409 31.823 0.141 0.000 0.651 138 V HN 0.592 nan 8.190 nan 0.000 0.450 139 E N -0.061 120.252 120.200 0.187 0.000 2.110 139 E HA -0.178 4.200 4.350 0.046 0.000 0.193 139 E C 2.000 178.698 176.600 0.164 0.000 0.988 139 E CA 1.378 57.873 56.400 0.159 0.000 0.804 139 E CB -0.324 29.445 29.700 0.114 0.000 0.745 139 E HN 0.637 nan 8.360 nan 0.000 0.458 140 D N -0.265 120.241 120.400 0.178 0.000 2.078 140 D HA -0.194 4.474 4.640 0.046 0.000 0.193 140 D C 1.880 178.303 176.300 0.205 0.000 0.990 140 D CA 1.098 55.200 54.000 0.169 0.000 0.827 140 D CB -0.556 40.356 40.800 0.187 0.000 0.975 140 D HN 0.188 nan 8.370 nan 0.000 0.451 141 Y N 1.991 122.367 120.300 0.127 0.000 2.030 141 Y HA -0.278 4.300 4.550 0.046 0.000 0.272 141 Y C 2.382 178.370 175.900 0.148 0.000 1.185 141 Y CA 1.564 59.740 58.100 0.126 0.000 1.120 141 Y CB -0.713 37.809 38.460 0.104 0.000 0.955 141 Y HN -0.080 nan 8.280 nan 0.000 0.495 142 L N -0.583 120.705 121.223 0.109 0.000 2.079 142 L HA -0.267 4.101 4.340 0.046 0.000 0.210 142 L C 2.514 179.460 176.870 0.126 0.000 1.081 142 L CA 1.444 56.329 54.840 0.074 0.000 0.752 142 L CB -0.564 41.623 42.059 0.214 0.000 0.896 142 L HN 0.328 nan 8.230 nan 0.000 0.433 143 L N -1.003 120.284 121.223 0.107 0.000 2.240 143 L HA -0.049 4.318 4.340 0.046 0.000 0.211 143 L C 2.532 179.445 176.870 0.071 0.000 1.106 143 L CA 0.980 55.872 54.840 0.086 0.000 0.793 143 L CB -0.664 41.443 42.059 0.080 0.000 0.927 143 L HN 0.249 nan 8.230 nan 0.000 0.446 144 G N 0.019 108.859 108.800 0.067 0.000 2.394 144 G HA2 -0.191 3.796 3.960 0.046 0.000 0.214 144 G HA3 -0.191 3.796 3.960 0.046 0.000 0.214 144 G C 1.469 176.438 174.900 0.115 0.000 1.176 144 G CA 0.245 45.410 45.100 0.109 0.000 0.786 144 G HN 0.114 nan 8.290 nan 0.000 0.533 145 I N 0.721 121.277 120.570 -0.022 0.000 2.248 145 I HA -0.121 4.077 4.170 0.046 0.000 0.248 145 I C 2.663 178.894 176.117 0.190 0.000 1.107 145 I CA 0.734 62.050 61.300 0.027 0.000 1.373 145 I CB -1.080 36.819 38.000 -0.169 0.000 1.055 145 I HN 0.128 nan 8.210 nan 0.000 0.418 146 L N 0.411 121.737 121.223 0.172 0.000 2.046 146 L HA -0.222 4.145 4.340 0.046 0.000 0.208 146 L C 2.632 179.494 176.870 -0.014 0.000 1.077 146 L CA 1.632 56.474 54.840 0.004 0.000 0.747 146 L CB -0.456 41.509 42.059 -0.157 0.000 0.896 146 L HN 0.243 nan 8.230 nan 0.000 0.432 147 Q N -1.075 118.729 119.800 0.007 0.000 2.077 147 Q HA -0.290 4.078 4.340 0.046 0.000 0.206 147 Q C 2.222 178.272 176.000 0.083 0.000 0.989 147 Q CA 2.026 57.787 55.803 -0.071 0.000 0.853 147 Q CB -0.464 28.124 28.738 -0.250 0.000 0.907 147 Q HN 0.434 nan 8.270 nan 0.000 0.418 148 L N 0.730 122.165 121.223 0.354 0.000 1.997 148 L HA -0.272 4.095 4.340 0.046 0.000 0.216 148 L C 2.220 179.234 176.870 0.240 0.000 1.074 148 L CA 2.398 57.487 54.840 0.416 0.000 0.763 148 L CB -0.987 41.248 42.059 0.293 0.000 0.890 148 L HN 0.204 nan 8.230 nan 0.000 0.434 149 A N -1.609 121.315 122.820 0.173 0.000 1.948 149 A HA -0.285 4.063 4.320 0.046 0.000 0.220 149 A C 2.540 180.175 177.584 0.085 0.000 1.177 149 A CA 2.404 54.516 52.037 0.124 0.000 0.636 149 A CB -1.085 17.964 19.000 0.082 0.000 0.815 149 A HN 0.666 nan 8.150 nan 0.000 0.449 150 S N -0.726 115.006 115.700 0.053 0.000 2.395 150 S HA -0.130 4.368 4.470 0.046 0.000 0.225 150 S C 1.915 176.552 174.600 0.062 0.000 1.027 150 S CA 1.454 59.665 58.200 0.019 0.000 0.965 150 S CB -0.248 62.928 63.200 -0.041 0.000 0.812 150 S HN 0.552 nan 8.310 nan 0.000 0.482 151 E N 1.509 121.780 120.200 0.118 0.000 2.047 151 E HA -0.010 4.367 4.350 0.046 0.000 0.191 151 E C 1.925 178.669 176.600 0.238 0.000 0.987 151 E CA 1.491 58.013 56.400 0.204 0.000 0.799 151 E CB -0.649 29.290 29.700 0.399 0.000 0.752 151 E HN 0.647 nan 8.360 nan 0.000 0.449 152 L N 0.063 121.402 121.223 0.193 0.000 2.201 152 L HA -0.091 4.277 4.340 0.046 0.000 0.212 152 L C 2.571 179.549 176.870 0.179 0.000 1.105 152 L CA 0.902 55.854 54.840 0.186 0.000 0.775 152 L CB -0.450 41.646 42.059 0.061 0.000 0.913 152 L HN 0.129 nan 8.230 nan 0.000 0.440 153 S N -0.146 115.632 115.700 0.131 0.000 2.370 153 S HA -0.188 4.310 4.470 0.046 0.000 0.226 153 S C 2.169 176.832 174.600 0.105 0.000 1.033 153 S CA 1.420 59.673 58.200 0.089 0.000 1.011 153 S CB -0.061 63.171 63.200 0.052 0.000 0.852 153 S HN 0.356 nan 8.310 nan 0.000 0.457 154 R N -0.842 119.748 120.500 0.150 0.000 2.075 154 R HA -0.008 4.360 4.340 0.046 0.000 0.232 154 R C 2.013 178.500 176.300 0.311 0.000 1.126 154 R CA 1.390 57.581 56.100 0.153 0.000 0.963 154 R CB -0.399 29.945 30.300 0.073 0.000 0.858 154 R HN 0.410 nan 8.270 nan 0.000 0.435 155 F N 1.362 121.467 119.950 0.260 0.000 2.234 155 F HA -0.046 4.509 4.527 0.046 0.000 0.299 155 F C 2.077 177.915 175.800 0.064 0.000 1.087 155 F CA 0.871 58.980 58.000 0.181 0.000 1.340 155 F CB -0.440 38.567 39.000 0.012 0.000 1.031 155 F HN -0.028 nan 8.300 nan 0.000 0.500 156 A N -1.126 121.685 122.820 -0.016 0.000 1.972 156 A HA -0.165 4.183 4.320 0.046 0.000 0.219 156 A C 2.237 179.740 177.584 -0.135 0.000 1.169 156 A CA 2.242 54.202 52.037 -0.128 0.000 0.635 156 A CB -1.195 17.786 19.000 -0.032 0.000 0.810 156 A HN 0.401 nan 8.150 nan 0.000 0.446 157 T N -0.404 114.119 114.554 -0.052 0.000 2.976 157 T HA -0.023 4.355 4.350 0.046 0.000 0.257 157 T C 1.611 176.278 174.700 -0.054 0.000 1.051 157 T CA 1.260 63.329 62.100 -0.051 0.000 1.141 157 T CB -0.309 68.551 68.868 -0.013 0.000 0.881 157 T HN 0.685 nan 8.240 nan 0.000 0.461 158 N N 0.715 119.426 118.700 0.018 0.000 2.459 158 N HA 0.035 4.802 4.740 0.046 0.000 0.181 158 N C 1.873 177.342 175.510 -0.070 0.000 1.046 158 N CA 0.442 53.517 53.050 0.042 0.000 0.904 158 N CB 0.078 38.715 38.487 0.250 0.000 0.964 158 N HN 0.108 nan 8.380 nan 0.000 0.444 159 S N -0.155 115.413 115.700 -0.219 0.000 2.387 159 S HA -0.027 4.471 4.470 0.046 0.000 0.226 159 S C 2.046 176.480 174.600 -0.276 0.000 1.026 159 S CA 0.501 58.526 58.200 -0.291 0.000 0.972 159 S CB 0.033 62.962 63.200 -0.452 0.000 0.814 159 S HN 0.103 nan 8.310 nan 0.000 0.477 160 V N 1.328 121.054 119.914 -0.314 0.000 2.427 160 V HA -0.151 3.996 4.120 0.046 0.000 0.248 160 V C 2.473 178.369 176.094 -0.331 0.000 1.051 160 V CA 1.921 63.931 62.300 -0.483 0.000 1.048 160 V CB -1.274 30.306 31.823 -0.405 0.000 0.666 160 V HN 0.455 nan 8.190 nan 0.000 0.456 161 T N -0.069 114.384 114.554 -0.168 0.000 2.788 161 T HA -0.127 4.251 4.350 0.046 0.000 0.268 161 T C 1.471 176.143 174.700 -0.047 0.000 1.044 161 T CA 1.540 63.593 62.100 -0.079 0.000 1.139 161 T CB -0.280 68.569 68.868 -0.032 0.000 0.867 161 T HN 0.362 nan 8.240 nan 0.000 0.454 162 M N 0.506 120.074 119.600 -0.053 0.000 2.530 162 M HA 0.279 4.787 4.480 0.046 0.000 0.231 162 M C 1.252 177.556 176.300 0.008 0.000 1.180 162 M CA -0.142 55.153 55.300 -0.007 0.000 0.985 162 M CB 0.244 32.849 32.600 0.009 0.000 1.623 162 M HN 0.287 nan 8.290 nan 0.000 0.475 163 G N 1.882 110.669 108.800 -0.022 0.000 2.395 163 G HA2 -0.249 3.738 3.960 0.046 0.000 0.300 163 G HA3 -0.249 3.738 3.960 0.046 0.000 0.300 163 G C -0.334 174.697 174.900 0.219 0.000 0.998 163 G CA 0.360 45.551 45.100 0.153 0.000 1.046 163 G HN 0.592 nan 8.290 nan 0.000 0.513 164 D N -0.658 119.768 120.400 0.043 0.000 2.514 164 D HA 0.377 5.045 4.640 0.046 0.000 0.267 164 D C 1.148 177.479 176.300 0.053 0.000 1.165 164 D CA -0.875 53.173 54.000 0.079 0.000 0.958 164 D CB 0.038 40.838 40.800 -0.000 0.000 0.992 164 D HN 0.250 nan 8.370 nan 0.000 0.506 165 Y N 0.988 121.273 120.300 -0.024 0.000 2.200 165 Y HA -0.068 4.509 4.550 0.046 0.000 0.290 165 Y C 2.347 178.240 175.900 -0.011 0.000 1.137 165 Y CA 0.899 58.987 58.100 -0.020 0.000 1.163 165 Y CB -0.004 38.451 38.460 -0.007 0.000 0.988 165 Y HN 0.374 nan 8.280 nan 0.000 0.518 166 E N 0.297 120.603 120.200 0.176 0.000 2.051 166 E HA -0.256 4.121 4.350 0.046 0.000 0.192 166 E C 2.464 179.110 176.600 0.077 0.000 0.991 166 E CA 1.005 57.472 56.400 0.111 0.000 0.799 166 E CB -0.081 29.669 29.700 0.083 0.000 0.748 166 E HN 0.366 nan 8.360 nan 0.000 0.449 167 R N 0.509 121.034 120.500 0.042 0.000 2.080 167 R HA -0.165 4.203 4.340 0.046 0.000 0.236 167 R C 2.515 178.802 176.300 -0.022 0.000 1.137 167 R CA 1.898 58.004 56.100 0.010 0.000 0.943 167 R CB -0.670 29.608 30.300 -0.037 0.000 0.846 167 R HN 0.061 nan 8.270 nan 0.000 0.431 168 S N 0.494 116.138 115.700 -0.094 0.000 2.389 168 S HA -0.189 4.309 4.470 0.046 0.000 0.231 168 S C 2.068 176.655 174.600 -0.022 0.000 1.052 168 S CA 1.697 59.825 58.200 -0.120 0.000 1.053 168 S CB -0.330 62.772 63.200 -0.163 0.000 0.886 168 S HN 0.439 nan 8.310 nan 0.000 0.456 169 L N 1.253 122.497 121.223 0.036 0.000 2.017 169 L HA -0.128 4.239 4.340 0.046 0.000 0.208 169 L C 2.628 179.605 176.870 0.178 0.000 1.073 169 L CA 1.443 56.334 54.840 0.085 0.000 0.745 169 L CB -0.785 41.348 42.059 0.123 0.000 0.894 169 L HN 0.365 nan 8.230 nan 0.000 0.432 170 N N 0.528 119.353 118.700 0.207 0.000 2.043 170 N HA -0.193 4.575 4.740 0.046 0.000 0.193 170 N C 1.884 177.579 175.510 0.310 0.000 1.037 170 N CA 1.556 54.776 53.050 0.283 0.000 0.851 170 N CB -0.405 38.202 38.487 0.199 0.000 1.027 170 N HN 0.306 nan 8.380 nan 0.000 0.422 171 I N 1.032 121.735 120.570 0.221 0.000 2.091 171 I HA -0.345 3.852 4.170 0.046 0.000 0.240 171 I C 2.301 178.541 176.117 0.205 0.000 1.046 171 I CA 1.238 62.651 61.300 0.189 0.000 1.306 171 I CB -0.622 37.407 38.000 0.049 0.000 1.018 171 I HN 0.060 nan 8.210 nan 0.000 0.404 172 S N -0.486 115.281 115.700 0.112 0.000 2.359 172 S HA -0.241 4.256 4.470 0.046 0.000 0.223 172 S C 1.930 176.571 174.600 0.069 0.000 1.039 172 S CA 1.296 59.526 58.200 0.049 0.000 1.042 172 S CB -0.572 62.604 63.200 -0.040 0.000 0.915 172 S HN 0.419 nan 8.310 nan 0.000 0.439 173 H N -0.510 118.645 119.070 0.141 0.000 2.292 173 H HA -0.176 4.407 4.556 0.046 0.000 0.292 173 H C 2.040 177.481 175.328 0.188 0.000 1.100 173 H CA 1.995 58.133 56.048 0.149 0.000 1.238 173 H CB -0.806 29.051 29.762 0.157 0.000 1.355 173 H HN 0.471 nan 8.280 nan 0.000 0.484 174 F N 1.132 121.231 119.950 0.249 0.000 2.102 174 F HA -0.157 4.397 4.527 0.046 0.000 0.298 174 F C 2.606 178.487 175.800 0.135 0.000 1.105 174 F CA 1.043 59.171 58.000 0.213 0.000 1.239 174 F CB -0.499 38.676 39.000 0.292 0.000 0.991 174 F HN -0.011 nan 8.300 nan 0.000 0.474 175 I N 0.096 120.796 120.570 0.216 0.000 2.208 175 I HA -0.270 3.928 4.170 0.046 0.000 0.245 175 I C 2.770 178.902 176.117 0.025 0.000 1.097 175 I CA 1.334 62.690 61.300 0.094 0.000 1.363 175 I CB -1.465 36.601 38.000 0.109 0.000 1.051 175 I HN 0.312 nan 8.210 nan 0.000 0.413 176 G N 0.835 109.660 108.800 0.041 0.000 2.476 176 G HA2 -0.291 3.697 3.960 0.046 0.000 0.218 176 G HA3 -0.291 3.697 3.960 0.046 0.000 0.218 176 G C 1.245 176.150 174.900 0.008 0.000 1.164 176 G CA 1.273 46.391 45.100 0.030 0.000 0.768 176 G HN 0.302 nan 8.290 nan 0.000 0.560 177 D N 0.317 120.698 120.400 -0.033 0.000 2.144 177 D HA -0.034 4.634 4.640 0.046 0.000 0.200 177 D C 2.693 178.915 176.300 -0.130 0.000 0.978 177 D CA 0.322 54.272 54.000 -0.084 0.000 0.833 177 D CB -0.253 40.474 40.800 -0.122 0.000 0.961 177 D HN 0.320 nan 8.370 nan 0.000 0.470 178 L N 0.789 121.902 121.223 -0.184 0.000 2.046 178 L HA -0.172 4.195 4.340 0.046 0.000 0.208 178 L C 2.009 178.968 176.870 0.149 0.000 1.077 178 L CA 0.943 55.747 54.840 -0.059 0.000 0.747 178 L CB -0.503 41.564 42.059 0.013 0.000 0.896 178 L HN 0.024 nan 8.230 nan 0.000 0.432 179 N N -0.360 118.415 118.700 0.124 0.000 2.142 179 N HA -0.126 4.641 4.740 0.046 0.000 0.186 179 N C 1.853 177.440 175.510 0.129 0.000 1.023 179 N CA 1.914 55.063 53.050 0.164 0.000 0.852 179 N CB -0.753 37.784 38.487 0.083 0.000 0.998 179 N HN 0.318 nan 8.380 nan 0.000 0.424 180 T N 0.367 114.956 114.554 0.058 0.000 2.720 180 T HA -0.101 4.276 4.350 0.046 0.000 0.268 180 T C 2.056 176.765 174.700 0.015 0.000 1.037 180 T CA 1.463 63.584 62.100 0.035 0.000 1.144 180 T CB -0.922 67.956 68.868 0.016 0.000 0.864 180 T HN 0.386 nan 8.240 nan 0.000 0.444 181 G N 0.712 109.491 108.800 -0.036 0.000 2.505 181 G HA2 -0.223 3.765 3.960 0.046 0.000 0.220 181 G HA3 -0.223 3.765 3.960 0.046 0.000 0.220 181 G C 1.244 176.038 174.900 -0.177 0.000 1.145 181 G CA 0.701 45.715 45.100 -0.145 0.000 0.761 181 G HN 0.469 nan 8.290 nan 0.000 0.571 182 F N 0.162 120.108 119.950 -0.008 0.000 2.293 182 F HA 0.245 4.799 4.527 0.045 0.000 0.297 182 F C 2.843 178.646 175.800 0.004 0.000 1.089 182 F CA 0.660 58.660 58.000 0.000 0.000 1.377 182 F CB -0.054 38.943 39.000 -0.005 0.000 1.051 182 F HN -0.043 nan 8.300 nan 0.000 0.511 183 R N -0.195 120.409 120.500 0.173 0.000 2.115 183 R HA -0.134 4.234 4.340 0.046 0.000 0.230 183 R C 1.900 178.239 176.300 0.066 0.000 1.111 183 R CA 0.710 56.872 56.100 0.104 0.000 0.976 183 R CB -0.627 29.717 30.300 0.073 0.000 0.870 183 R HN 0.202 nan 8.270 nan 0.000 0.445 184 L N 0.414 121.661 121.223 0.041 0.000 2.468 184 L HA -0.234 4.134 4.340 0.046 0.000 0.225 184 L C 1.330 178.218 176.870 0.030 0.000 1.139 184 L CA 1.388 56.240 54.840 0.020 0.000 0.792 184 L CB -0.182 41.873 42.059 -0.007 0.000 0.916 184 L HN 0.153 nan 8.230 nan 0.000 0.446 185 L N -2.227 119.031 121.223 0.058 0.000 2.862 185 L HA 0.258 4.625 4.340 0.046 0.000 0.169 185 L C 0.682 177.595 176.870 0.072 0.000 1.164 185 L CA 0.662 55.543 54.840 0.069 0.000 0.858 185 L CB -1.263 40.854 42.059 0.096 0.000 1.329 185 L HN 0.424 nan 8.230 nan 0.000 0.514 186 N N 0.000 118.756 118.700 0.094 0.000 1.763 186 N HA 0.000 4.768 4.740 0.046 0.000 0.220 186 N CA 0.000 53.091 53.050 0.068 0.000 0.885 186 N CB 0.000 38.516 38.487 0.049 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667