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 2vrb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIAVTGATGQ LGGLVIQHLL KKVPASQIIA IVRNVEKAST LADQGVEVRH DATA SEQUENCE GDYNQPESLQ KAFAGVSKLL FISGPHYDNT LLIVQHANVV KAARDAGVKH DATA SEQUENCE IAYTGYAFAE ESIIPLAHVH LATEYAIRTT NIPYTFLRNA LYTDFFVNEG DATA SEQUENCE LRASTESGAI VTNAGSGIVN SVTRNELALA AATVLTEEGH ENKTYNLVSN DATA SEQUENCE QPWTFDELAQ ILSEVSGKKV VHQPVSFEEE KNFLVNAGVP EPFAEITAAI DATA SEQUENCE YDAISKGEAS KTSDDLQKLI GSLTPLKETV KQAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.628 174.600 0.047 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 I N 4.163 124.760 120.570 0.044 0.000 2.382 3 I HA 0.711 4.915 4.170 0.057 0.000 0.286 3 I C 0.296 176.446 176.117 0.054 0.000 1.002 3 I CA -0.466 60.861 61.300 0.046 0.000 1.135 3 I CB 1.721 39.744 38.000 0.038 0.000 1.288 3 I HN 0.745 nan 8.210 nan 0.000 0.448 4 A N 6.166 129.019 122.820 0.056 0.000 2.325 4 A HA 0.897 5.251 4.320 0.057 0.000 0.333 4 A C -0.818 176.819 177.584 0.087 0.000 1.155 4 A CA -0.544 51.539 52.037 0.077 0.000 0.814 4 A CB 1.462 20.515 19.000 0.089 0.000 1.206 4 A HN 0.438 nan 8.150 nan 0.000 0.482 5 V N 2.248 122.232 119.914 0.117 0.000 2.524 5 V HA 0.458 4.612 4.120 0.057 0.000 0.297 5 V C 0.494 176.696 176.094 0.180 0.000 1.035 5 V CA -0.142 62.239 62.300 0.134 0.000 0.867 5 V CB 1.679 33.566 31.823 0.107 0.000 1.004 5 V HN 1.180 nan 8.190 nan 0.000 0.426 6 T N 0.838 115.540 114.554 0.246 0.000 2.816 6 T HA 0.563 4.947 4.350 0.057 0.000 0.282 6 T C 1.170 176.034 174.700 0.274 0.000 0.993 6 T CA 0.388 62.679 62.100 0.318 0.000 0.994 6 T CB 1.372 70.544 68.868 0.507 0.000 1.025 6 T HN 2.058 nan 8.240 nan 0.000 0.529 7 G N -0.130 108.817 108.800 0.245 0.000 2.225 7 G HA2 -0.125 3.869 3.960 0.057 0.000 0.267 7 G HA3 -0.125 3.869 3.960 0.057 0.000 0.267 7 G C 0.963 175.936 174.900 0.120 0.000 1.024 7 G CA 0.322 45.529 45.100 0.178 0.000 0.784 7 G HN 1.478 nan 8.290 nan 0.000 0.507 8 A N -0.499 122.382 122.820 0.103 0.000 2.067 8 A HA 0.219 4.574 4.320 0.057 0.000 0.219 8 A C 2.463 180.078 177.584 0.053 0.000 1.158 8 A CA 2.467 54.552 52.037 0.080 0.000 0.661 8 A CB -0.427 18.620 19.000 0.078 0.000 0.801 8 A HN 1.490 nan 8.150 nan 0.000 0.452 9 T N -3.254 111.326 114.554 0.042 0.000 3.107 9 T HA 0.380 4.764 4.350 0.057 0.000 0.249 9 T C 1.019 175.733 174.700 0.023 0.000 1.096 9 T CA 0.392 62.508 62.100 0.026 0.000 1.012 9 T CB -0.104 68.774 68.868 0.016 0.000 0.977 9 T HN 0.372 nan 8.240 nan 0.000 0.527 10 G N 0.627 109.450 108.800 0.038 0.000 2.621 10 G HA2 0.313 4.307 3.960 0.057 0.000 0.271 10 G HA3 0.313 4.307 3.960 0.057 0.000 0.271 10 G C 0.506 175.424 174.900 0.029 0.000 1.236 10 G CA -0.507 44.617 45.100 0.039 0.000 0.958 10 G HN 0.349 nan 8.290 nan 0.000 0.512 11 Q N -1.160 118.653 119.800 0.021 0.000 2.016 11 Q HA -0.095 4.279 4.340 0.057 0.000 0.200 11 Q C 2.551 178.538 176.000 -0.023 0.000 0.978 11 Q CA 1.069 56.865 55.803 -0.012 0.000 0.833 11 Q CB -0.247 28.472 28.738 -0.032 0.000 0.895 11 Q HN 0.440 nan 8.270 nan 0.000 0.427 12 L N 0.337 121.551 121.223 -0.015 0.000 1.994 12 L HA -0.055 4.319 4.340 0.057 0.000 0.208 12 L C 2.145 179.038 176.870 0.038 0.000 1.071 12 L CA 2.318 57.152 54.840 -0.011 0.000 0.745 12 L CB -1.063 41.023 42.059 0.044 0.000 0.892 12 L HN 0.211 nan 8.230 nan 0.000 0.431 13 G N -1.099 107.740 108.800 0.065 0.000 2.440 13 G HA2 -0.255 3.739 3.960 0.057 0.000 0.218 13 G HA3 -0.255 3.739 3.960 0.057 0.000 0.218 13 G C 1.528 176.461 174.900 0.056 0.000 1.154 13 G CA 0.684 45.830 45.100 0.076 0.000 0.767 13 G HN 0.624 nan 8.290 nan 0.000 0.552 14 G N 0.880 109.703 108.800 0.037 0.000 2.446 14 G HA2 -0.192 3.802 3.960 0.057 0.000 0.217 14 G HA3 -0.192 3.802 3.960 0.057 0.000 0.217 14 G C 1.818 176.724 174.900 0.009 0.000 1.168 14 G CA 0.873 45.984 45.100 0.018 0.000 0.771 14 G HN 0.436 nan 8.290 nan 0.000 0.551 15 L N 0.089 121.322 121.223 0.016 0.000 2.093 15 L HA -0.061 4.313 4.340 0.057 0.000 0.208 15 L C 3.014 179.954 176.870 0.116 0.000 1.085 15 L CA 0.278 55.137 54.840 0.032 0.000 0.755 15 L CB -0.440 41.655 42.059 0.059 0.000 0.904 15 L HN 0.090 nan 8.230 nan 0.000 0.435 16 V N 0.387 120.370 119.914 0.114 0.000 2.287 16 V HA -0.337 3.817 4.120 0.057 0.000 0.248 16 V C 2.325 178.479 176.094 0.099 0.000 1.053 16 V CA 2.080 64.455 62.300 0.124 0.000 1.027 16 V CB -0.359 31.514 31.823 0.083 0.000 0.646 16 V HN 0.329 nan 8.190 nan 0.000 0.447 17 I N -0.501 120.104 120.570 0.058 0.000 2.226 17 I HA -0.243 3.961 4.170 0.057 0.000 0.245 17 I C 2.712 178.835 176.117 0.009 0.000 1.100 17 I CA 1.214 62.537 61.300 0.037 0.000 1.374 17 I CB -0.452 37.567 38.000 0.031 0.000 1.057 17 I HN 0.337 nan 8.210 nan 0.000 0.413 18 Q N 0.012 119.791 119.800 -0.035 0.000 2.124 18 Q HA -0.196 4.179 4.340 0.057 0.000 0.202 18 Q C 2.185 178.094 176.000 -0.153 0.000 0.977 18 Q CA 1.477 57.213 55.803 -0.112 0.000 0.850 18 Q CB -0.598 28.034 28.738 -0.177 0.000 0.901 18 Q HN 0.619 nan 8.270 nan 0.000 0.429 19 H N 0.249 119.316 119.070 -0.006 0.000 2.357 19 H HA 0.002 4.595 4.556 0.061 0.000 0.301 19 H C 2.262 177.585 175.328 -0.007 0.000 1.082 19 H CA 0.874 56.917 56.048 -0.010 0.000 1.342 19 H CB -0.059 29.694 29.762 -0.015 0.000 1.389 19 H HN 0.176 nan 8.280 nan 0.000 0.511 20 L N 0.100 121.386 121.223 0.106 0.000 2.131 20 L HA -0.167 4.207 4.340 0.057 0.000 0.210 20 L C 2.275 179.167 176.870 0.036 0.000 1.092 20 L CA 0.235 55.111 54.840 0.060 0.000 0.759 20 L CB -0.236 41.853 42.059 0.050 0.000 0.903 20 L HN 0.162 nan 8.230 nan 0.000 0.435 21 L N 0.041 121.276 121.223 0.020 0.000 2.265 21 L HA -0.175 4.199 4.340 0.057 0.000 0.215 21 L C 2.278 179.151 176.870 0.005 0.000 1.117 21 L CA 1.629 56.472 54.840 0.006 0.000 0.782 21 L CB -0.819 41.234 42.059 -0.009 0.000 0.914 21 L HN 0.240 nan 8.230 nan 0.000 0.441 22 K N -0.969 119.438 120.400 0.012 0.000 2.459 22 K HA -0.045 4.309 4.320 0.057 0.000 0.193 22 K C 1.517 178.130 176.600 0.022 0.000 1.030 22 K CA 0.461 56.758 56.287 0.016 0.000 1.026 22 K CB 0.361 32.876 32.500 0.026 0.000 0.809 22 K HN 0.300 nan 8.250 nan 0.000 0.504 23 K N 0.166 120.581 120.400 0.025 0.000 2.436 23 K HA 0.060 4.415 4.320 0.057 0.000 0.198 23 K C 0.336 176.945 176.600 0.016 0.000 1.174 23 K CA 0.090 56.389 56.287 0.021 0.000 0.951 23 K CB 1.319 33.833 32.500 0.024 0.000 1.040 23 K HN -0.041 nan 8.250 nan 0.000 0.536 24 V N -0.458 119.466 119.914 0.017 0.000 3.040 24 V HA 0.569 4.723 4.120 0.057 0.000 0.312 24 V C -2.932 173.170 176.094 0.014 0.000 1.115 24 V CA -2.770 59.538 62.300 0.015 0.000 0.998 24 V CB 1.843 33.675 31.823 0.016 0.000 1.042 24 V HN -0.103 nan 8.190 nan 0.000 0.433 25 P HA 0.206 nan 4.420 nan 0.000 0.269 25 P C 0.753 178.062 177.300 0.014 0.000 1.215 25 P CA 0.447 63.554 63.100 0.012 0.000 0.780 25 P CB 1.152 32.859 31.700 0.011 0.000 0.898 26 A N 2.395 125.222 122.820 0.013 0.000 2.019 26 A HA -0.156 4.198 4.320 0.057 0.000 0.219 26 A C 2.169 179.765 177.584 0.019 0.000 1.164 26 A CA 1.863 53.909 52.037 0.016 0.000 0.644 26 A CB -1.529 17.479 19.000 0.012 0.000 0.805 26 A HN 0.604 nan 8.150 nan 0.000 0.449 27 S N 0.216 115.927 115.700 0.018 0.000 2.380 27 S HA -0.308 4.196 4.470 0.057 0.000 0.229 27 S C 1.796 176.411 174.600 0.024 0.000 1.043 27 S CA 1.883 60.095 58.200 0.020 0.000 1.038 27 S CB -0.417 62.793 63.200 0.017 0.000 0.872 27 S HN 0.771 nan 8.310 nan 0.000 0.456 28 Q N 0.141 119.955 119.800 0.024 0.000 2.451 28 Q HA 0.285 4.659 4.340 0.057 0.000 0.206 28 Q C -0.131 175.889 176.000 0.034 0.000 0.947 28 Q CA 0.301 56.120 55.803 0.028 0.000 0.937 28 Q CB -0.062 28.691 28.738 0.025 0.000 1.025 28 Q HN 0.567 nan 8.270 nan 0.000 0.511 29 I N 1.012 121.603 120.570 0.034 0.000 2.353 29 I HA 0.264 4.468 4.170 0.057 0.000 0.293 29 I C -0.435 175.710 176.117 0.047 0.000 0.992 29 I CA -0.523 60.801 61.300 0.041 0.000 1.268 29 I CB 1.270 39.292 38.000 0.037 0.000 1.387 29 I HN -0.039 nan 8.210 nan 0.000 0.478 30 I N 5.611 126.216 120.570 0.059 0.000 2.389 30 I HA 0.471 4.675 4.170 0.057 0.000 0.288 30 I C 0.136 176.301 176.117 0.081 0.000 0.999 30 I CA -0.502 60.840 61.300 0.070 0.000 1.129 30 I CB 1.808 39.858 38.000 0.083 0.000 1.288 30 I HN 0.604 nan 8.210 nan 0.000 0.444 31 A N 7.942 130.806 122.820 0.074 0.000 2.276 31 A HA 0.733 5.087 4.320 0.057 0.000 0.300 31 A C -0.459 177.179 177.584 0.091 0.000 1.235 31 A CA -0.262 51.823 52.037 0.079 0.000 0.867 31 A CB 0.083 19.120 19.000 0.060 0.000 1.137 31 A HN 0.675 nan 8.150 nan 0.000 0.527 32 I N 2.809 123.449 120.570 0.116 0.000 2.377 32 I HA 0.538 4.742 4.170 0.057 0.000 0.293 32 I C -0.515 175.648 176.117 0.078 0.000 0.987 32 I CA -0.514 60.854 61.300 0.114 0.000 1.185 32 I CB 1.842 39.962 38.000 0.201 0.000 1.341 32 I HN 0.344 nan 8.210 nan 0.000 0.455 33 V N 6.222 126.150 119.914 0.023 0.000 3.048 33 V HA 0.311 4.465 4.120 0.057 0.000 0.303 33 V C 0.570 176.647 176.094 -0.028 0.000 1.214 33 V CA -0.631 61.674 62.300 0.009 0.000 0.984 33 V CB 2.579 34.429 31.823 0.044 0.000 1.054 33 V HN 0.828 nan 8.190 nan 0.000 0.430 34 R N 2.778 123.247 120.500 -0.052 0.000 2.062 34 R HA 0.083 4.457 4.340 0.057 0.000 0.226 34 R C 0.698 177.083 176.300 0.142 0.000 1.125 34 R CA 1.290 57.374 56.100 -0.026 0.000 0.966 34 R CB 0.119 30.361 30.300 -0.098 0.000 0.861 34 R HN 0.677 nan 8.270 nan 0.000 0.433 35 N N 0.421 119.162 118.700 0.068 0.000 2.511 35 N HA 0.065 4.839 4.740 0.057 0.000 0.249 35 N C 0.353 175.888 175.510 0.042 0.000 0.971 35 N CA -0.140 52.938 53.050 0.048 0.000 0.938 35 N CB 1.897 40.391 38.487 0.012 0.000 1.131 35 N HN -0.027 nan 8.380 nan 0.000 0.505 36 V N 3.194 123.131 119.914 0.039 0.000 2.515 36 V HA -0.133 4.021 4.120 0.057 0.000 0.250 36 V C 2.134 178.234 176.094 0.009 0.000 1.058 36 V CA 1.617 63.934 62.300 0.028 0.000 1.064 36 V CB -0.452 31.375 31.823 0.007 0.000 0.675 36 V HN 0.735 nan 8.190 nan 0.000 0.461 37 E N -0.071 120.127 120.200 -0.004 0.000 2.204 37 E HA -0.217 4.167 4.350 0.057 0.000 0.194 37 E C 2.168 178.767 176.600 -0.002 0.000 0.989 37 E CA 0.922 57.318 56.400 -0.006 0.000 0.824 37 E CB 0.028 29.720 29.700 -0.013 0.000 0.756 37 E HN 0.521 nan 8.360 nan 0.000 0.477 38 K N -0.363 120.038 120.400 0.001 0.000 2.283 38 K HA -0.037 4.317 4.320 0.057 0.000 0.202 38 K C 1.503 178.107 176.600 0.006 0.000 1.048 38 K CA 0.785 57.073 56.287 0.002 0.000 0.948 38 K CB 0.186 32.687 32.500 0.001 0.000 0.742 38 K HN 0.055 nan 8.250 nan 0.000 0.458 39 A N 1.217 124.044 122.820 0.012 0.000 2.337 39 A HA 0.016 4.370 4.320 0.057 0.000 0.227 39 A C 1.891 179.482 177.584 0.012 0.000 1.259 39 A CA 0.336 52.383 52.037 0.016 0.000 0.870 39 A CB -0.306 18.710 19.000 0.027 0.000 0.927 39 A HN 0.284 nan 8.150 nan 0.000 0.497 40 S N 0.391 116.095 115.700 0.007 0.000 2.356 40 S HA -0.235 4.269 4.470 0.057 0.000 0.223 40 S C 2.159 176.761 174.600 0.004 0.000 1.032 40 S CA 2.103 60.306 58.200 0.004 0.000 1.005 40 S CB -1.562 61.638 63.200 0.001 0.000 0.867 40 S HN 0.873 nan 8.310 nan 0.000 0.449 41 T N 1.681 116.236 114.554 0.002 0.000 2.721 41 T HA -0.109 4.276 4.350 0.057 0.000 0.268 41 T C 1.799 176.501 174.700 0.002 0.000 1.038 41 T CA 1.640 63.740 62.100 -0.000 0.000 1.145 41 T CB -0.974 67.893 68.868 -0.003 0.000 0.858 41 T HN 0.433 nan 8.240 nan 0.000 0.459 42 L N 0.803 122.030 121.223 0.007 0.000 2.056 42 L HA 0.109 4.484 4.340 0.057 0.000 0.207 42 L C 3.374 180.251 176.870 0.012 0.000 1.078 42 L CA 1.264 56.110 54.840 0.010 0.000 0.749 42 L CB -0.769 41.301 42.059 0.018 0.000 0.901 42 L HN 0.411 nan 8.230 nan 0.000 0.433 43 A N -0.540 122.287 122.820 0.012 0.000 2.067 43 A HA -0.174 4.181 4.320 0.057 0.000 0.219 43 A C 1.805 179.393 177.584 0.008 0.000 1.158 43 A CA 1.477 53.521 52.037 0.012 0.000 0.661 43 A CB -0.360 18.648 19.000 0.013 0.000 0.801 43 A HN 0.342 nan 8.150 nan 0.000 0.452 44 D N 0.024 120.427 120.400 0.005 0.000 2.183 44 D HA -0.036 4.638 4.640 0.057 0.000 0.203 44 D C 1.103 177.405 176.300 0.002 0.000 0.969 44 D CA 0.661 54.662 54.000 0.002 0.000 0.842 44 D CB -0.133 40.667 40.800 -0.000 0.000 0.957 44 D HN 0.638 nan 8.370 nan 0.000 0.484 45 Q N -0.500 119.302 119.800 0.002 0.000 2.414 45 Q HA 0.403 4.777 4.340 0.057 0.000 0.206 45 Q C 1.402 177.405 176.000 0.006 0.000 1.058 45 Q CA -0.021 55.784 55.803 0.002 0.000 1.025 45 Q CB 0.336 29.074 28.738 0.000 0.000 1.196 45 Q HN 0.086 nan 8.270 nan 0.000 0.586 46 G N -0.367 108.437 108.800 0.008 0.000 3.061 46 G HA2 0.108 4.103 3.960 0.057 0.000 0.208 46 G HA3 0.108 4.103 3.960 0.057 0.000 0.208 46 G C -0.008 174.902 174.900 0.015 0.000 1.175 46 G CA -0.159 44.947 45.100 0.011 0.000 0.812 46 G HN 0.224 nan 8.290 nan 0.000 0.523 47 V N 0.855 120.779 119.914 0.017 0.000 2.488 47 V HA 0.136 4.290 4.120 0.057 0.000 0.277 47 V C 0.545 176.655 176.094 0.028 0.000 1.046 47 V CA -0.905 61.409 62.300 0.024 0.000 0.986 47 V CB 1.411 33.250 31.823 0.025 0.000 0.989 47 V HN 0.415 nan 8.190 nan 0.000 0.475 48 E N 3.873 124.093 120.200 0.033 0.000 2.376 48 E HA 0.249 4.634 4.350 0.057 0.000 0.266 48 E C -1.002 175.625 176.600 0.044 0.000 1.009 48 E CA -0.315 56.107 56.400 0.036 0.000 0.902 48 E CB 1.133 30.857 29.700 0.040 0.000 0.972 48 E HN 0.513 nan 8.360 nan 0.000 0.439 49 V N 5.910 125.849 119.914 0.042 0.000 2.472 49 V HA 0.436 4.590 4.120 0.057 0.000 0.290 49 V C 0.081 176.209 176.094 0.056 0.000 1.037 49 V CA -0.474 61.856 62.300 0.049 0.000 0.908 49 V CB 1.514 33.361 31.823 0.041 0.000 0.985 49 V HN 0.695 nan 8.190 nan 0.000 0.454 50 R N 1.925 122.466 120.500 0.068 0.000 2.744 50 R HA 0.427 4.802 4.340 0.057 0.000 0.279 50 R C -0.625 175.728 176.300 0.089 0.000 0.977 50 R CA -0.865 55.279 56.100 0.074 0.000 0.906 50 R CB 2.065 32.405 30.300 0.066 0.000 1.197 50 R HN 0.816 nan 8.270 nan 0.000 0.463 51 H N 0.846 119.910 119.070 -0.010 0.000 2.848 51 H HA 0.253 4.843 4.556 0.057 0.000 0.317 51 H C -0.671 174.625 175.328 -0.052 0.000 1.046 51 H CA 0.250 56.280 56.048 -0.029 0.000 1.470 51 H CB 0.946 30.688 29.762 -0.033 0.000 1.483 51 H HN 0.815 nan 8.280 nan 0.000 0.548 52 G N 5.044 113.529 108.800 -0.524 0.000 2.668 52 G HA2 0.091 4.086 3.960 0.057 0.000 0.284 52 G HA3 0.091 4.086 3.960 0.057 0.000 0.284 52 G C -1.589 173.005 174.900 -0.511 0.000 1.456 52 G CA -0.625 44.178 45.100 -0.495 0.000 1.214 52 G HN 0.650 nan 8.290 nan 0.000 0.568 53 D N 1.812 121.911 120.400 -0.501 0.000 2.308 53 D HA 0.252 4.926 4.640 0.057 0.000 0.242 53 D C 0.387 176.631 176.300 -0.095 0.000 1.059 53 D CA -0.622 53.191 54.000 -0.313 0.000 0.830 53 D CB 1.321 42.000 40.800 -0.201 0.000 1.161 53 D HN 0.273 nan 8.370 nan 0.000 0.494 54 Y N 2.045 122.318 120.300 -0.044 0.000 2.483 54 Y HA -0.051 4.533 4.550 0.057 0.000 0.291 54 Y C 1.796 177.693 175.900 -0.006 0.000 1.143 54 Y CA 0.397 58.494 58.100 -0.006 0.000 1.289 54 Y CB -0.453 38.065 38.460 0.096 0.000 0.983 54 Y HN 0.412 nan 8.280 nan 0.000 0.556 55 N N 0.313 119.083 118.700 0.117 0.000 2.412 55 N HA -0.025 4.750 4.740 0.057 0.000 0.184 55 N C -0.266 175.263 175.510 0.030 0.000 1.101 55 N CA 0.424 53.514 53.050 0.065 0.000 0.881 55 N CB 0.133 38.647 38.487 0.044 0.000 0.969 55 N HN 0.489 nan 8.380 nan 0.000 0.459 56 Q N 0.072 119.878 119.800 0.009 0.000 2.558 56 Q HA 0.271 4.645 4.340 0.057 0.000 0.252 56 Q C -2.027 173.948 176.000 -0.041 0.000 1.015 56 Q CA -1.676 54.120 55.803 -0.012 0.000 0.720 56 Q CB 2.062 30.795 28.738 -0.008 0.000 1.215 56 Q HN -0.064 nan 8.270 nan 0.000 0.500 57 P HA -0.282 nan 4.420 nan 0.000 0.217 57 P C 0.855 178.111 177.300 -0.075 0.000 1.158 57 P CA 1.475 64.545 63.100 -0.050 0.000 0.887 57 P CB 0.410 32.095 31.700 -0.025 0.000 0.792 58 E N -0.592 119.578 120.200 -0.050 0.000 2.085 58 E HA -0.189 4.196 4.350 0.057 0.000 0.194 58 E C 2.198 178.754 176.600 -0.073 0.000 0.994 58 E CA 1.766 58.138 56.400 -0.047 0.000 0.801 58 E CB -0.376 29.312 29.700 -0.020 0.000 0.743 58 E HN 0.320 nan 8.360 nan 0.000 0.453 59 S N 0.871 116.520 115.700 -0.084 0.000 2.359 59 S HA -0.166 4.338 4.470 0.057 0.000 0.224 59 S C 2.103 176.551 174.600 -0.254 0.000 1.035 59 S CA 0.920 59.045 58.200 -0.126 0.000 1.018 59 S CB -0.629 62.468 63.200 -0.173 0.000 0.876 59 S HN 0.207 nan 8.310 nan 0.000 0.448 60 L N 1.123 122.144 121.223 -0.337 0.000 2.083 60 L HA -0.152 4.222 4.340 0.057 0.000 0.209 60 L C 3.156 179.680 176.870 -0.577 0.000 1.083 60 L CA 1.642 56.089 54.840 -0.655 0.000 0.752 60 L CB -0.834 40.880 42.059 -0.576 0.000 0.899 60 L HN 0.427 nan 8.230 nan 0.000 0.433 61 Q N 0.345 119.992 119.800 -0.255 0.000 2.045 61 Q HA -0.256 4.118 4.340 0.057 0.000 0.206 61 Q C 2.281 178.233 176.000 -0.081 0.000 0.991 61 Q CA 1.811 57.548 55.803 -0.110 0.000 0.851 61 Q CB -0.141 28.564 28.738 -0.056 0.000 0.911 61 Q HN 0.476 nan 8.270 nan 0.000 0.418 62 K N 0.355 120.701 120.400 -0.090 0.000 2.002 62 K HA -0.129 4.225 4.320 0.057 0.000 0.209 62 K C 2.162 178.738 176.600 -0.040 0.000 1.048 62 K CA 1.218 57.479 56.287 -0.045 0.000 0.930 62 K CB -0.277 32.206 32.500 -0.029 0.000 0.714 62 K HN 0.161 nan 8.250 nan 0.000 0.438 63 A N 0.876 123.621 122.820 -0.125 0.000 1.940 63 A HA -0.143 4.212 4.320 0.057 0.000 0.219 63 A C 1.622 179.285 177.584 0.133 0.000 1.176 63 A CA 1.403 53.395 52.037 -0.075 0.000 0.631 63 A CB -0.489 18.375 19.000 -0.227 0.000 0.814 63 A HN 0.211 nan 8.150 nan 0.000 0.446 64 F N -0.183 119.767 119.950 -0.000 0.000 2.765 64 F HA 0.421 4.982 4.527 0.058 0.000 0.302 64 F C 1.501 177.303 175.800 0.004 0.000 1.111 64 F CA -0.765 57.235 58.000 -0.000 0.000 1.359 64 F CB -1.115 37.874 39.000 -0.018 0.000 1.097 64 F HN 0.169 nan 8.300 nan 0.000 0.577 65 A N 0.282 123.202 122.820 0.167 0.000 2.545 65 A HA 0.385 4.739 4.320 0.057 0.000 0.253 65 A C 1.656 179.292 177.584 0.087 0.000 1.074 65 A CA 0.794 52.891 52.037 0.100 0.000 0.760 65 A CB -0.826 18.210 19.000 0.060 0.000 1.005 65 A HN 0.906 nan 8.150 nan 0.000 0.506 66 G N 1.000 109.841 108.800 0.068 0.000 2.166 66 G HA2 -0.100 3.894 3.960 0.057 0.000 0.260 66 G HA3 -0.100 3.894 3.960 0.057 0.000 0.260 66 G C 0.561 175.493 174.900 0.053 0.000 0.986 66 G CA 0.734 45.864 45.100 0.051 0.000 0.683 66 G HN 2.349 nan 8.290 nan 0.000 0.527 67 V N -0.116 119.836 119.914 0.063 0.000 2.530 67 V HA 0.770 4.925 4.120 0.057 0.000 0.282 67 V C 1.305 177.415 176.094 0.026 0.000 1.048 67 V CA 1.104 63.433 62.300 0.048 0.000 0.997 67 V CB 1.525 33.381 31.823 0.054 0.000 0.987 67 V HN 0.661 nan 8.190 nan 0.000 0.477 68 S N 4.743 120.470 115.700 0.045 0.000 2.341 68 S HA 0.195 4.699 4.470 0.057 0.000 0.216 68 S C 0.902 175.572 174.600 0.118 0.000 1.034 68 S CA 0.727 58.971 58.200 0.073 0.000 0.964 68 S CB -0.087 63.172 63.200 0.098 0.000 0.882 68 S HN 0.842 nan 8.310 nan 0.000 0.469 69 K N 0.876 121.339 120.400 0.106 0.000 2.345 69 K HA 0.504 4.858 4.320 0.057 0.000 0.255 69 K C -1.708 174.915 176.600 0.039 0.000 0.934 69 K CA -0.600 55.755 56.287 0.113 0.000 0.801 69 K CB 2.018 34.571 32.500 0.089 0.000 1.137 69 K HN 0.210 nan 8.250 nan 0.000 0.424 70 L N 4.106 125.336 121.223 0.011 0.000 2.333 70 L HA 0.433 4.807 4.340 0.057 0.000 0.280 70 L C -1.593 175.305 176.870 0.045 0.000 1.004 70 L CA -0.878 53.934 54.840 -0.046 0.000 0.820 70 L CB 1.386 43.299 42.059 -0.243 0.000 1.247 70 L HN 0.534 nan 8.230 nan 0.000 0.416 71 L N 6.051 127.323 121.223 0.082 0.000 2.264 71 L HA 0.454 4.828 4.340 0.057 0.000 0.287 71 L C -1.218 175.796 176.870 0.240 0.000 1.039 71 L CA -0.060 54.868 54.840 0.147 0.000 0.829 71 L CB 0.684 42.812 42.059 0.115 0.000 1.211 71 L HN 0.585 nan 8.230 nan 0.000 0.427 72 F N 7.154 127.156 119.950 0.087 0.000 2.368 72 F HA 0.457 5.020 4.527 0.060 0.000 0.362 72 F C -0.280 175.615 175.800 0.158 0.000 1.137 72 F CA -1.499 56.569 58.000 0.113 0.000 1.161 72 F CB 0.021 39.075 39.000 0.091 0.000 1.265 72 F HN 0.314 nan 8.300 nan 0.000 0.530 73 I N 5.728 126.518 120.570 0.367 0.000 2.371 73 I HA 0.128 4.332 4.170 0.057 0.000 0.290 73 I C 0.598 176.823 176.117 0.181 0.000 1.028 73 I CA -0.497 60.900 61.300 0.163 0.000 1.345 73 I CB 1.055 39.181 38.000 0.209 0.000 1.407 73 I HN 0.581 nan 8.210 nan 0.000 0.501 74 S N 4.371 120.066 115.700 -0.009 0.000 2.569 74 S HA 0.207 4.711 4.470 0.057 0.000 0.274 74 S C 0.481 175.352 174.600 0.451 0.000 1.353 74 S CA -0.819 57.480 58.200 0.164 0.000 1.023 74 S CB 0.653 64.029 63.200 0.294 0.000 0.876 74 S HN 0.786 nan 8.310 nan 0.000 0.540 75 G N 0.770 110.005 108.800 0.724 0.000 2.527 75 G HA2 0.454 4.448 3.960 0.057 0.000 0.248 75 G HA3 0.454 4.448 3.960 0.057 0.000 0.248 75 G C -1.708 173.400 174.900 0.348 0.000 1.231 75 G CA -1.471 43.995 45.100 0.611 0.000 0.838 75 G HN 0.613 nan 8.290 nan 0.000 0.570 76 P HA 0.041 nan 4.420 nan 0.000 0.261 76 P C 0.311 177.643 177.300 0.053 0.000 1.268 76 P CA -0.191 62.982 63.100 0.122 0.000 0.833 76 P CB 0.043 31.767 31.700 0.041 0.000 1.231 77 H N -0.548 118.546 119.070 0.039 0.000 3.016 77 H HA -0.071 4.519 4.556 0.057 0.000 0.345 77 H C 0.820 176.195 175.328 0.079 0.000 1.066 77 H CA 0.453 56.495 56.048 -0.010 0.000 1.390 77 H CB 0.532 30.315 29.762 0.036 0.000 1.344 77 H HN -0.102 nan 8.280 nan 0.000 0.605 78 Y N 0.556 120.887 120.300 0.052 0.000 2.457 78 Y HA -0.072 4.512 4.550 0.056 0.000 0.292 78 Y C 1.030 177.039 175.900 0.182 0.000 1.125 78 Y CA 0.652 58.814 58.100 0.104 0.000 1.254 78 Y CB -0.163 38.321 38.460 0.039 0.000 1.012 78 Y HN 0.621 nan 8.280 nan 0.000 0.555 79 D N 0.738 121.461 120.400 0.539 0.000 2.374 79 D HA -0.002 4.673 4.640 0.057 0.000 0.240 79 D C 0.737 177.097 176.300 0.099 0.000 1.229 79 D CA 0.126 54.274 54.000 0.246 0.000 0.895 79 D CB 0.166 41.056 40.800 0.150 0.000 1.046 79 D HN 0.086 nan 8.370 nan 0.000 0.498 80 N N 2.020 120.757 118.700 0.061 0.000 2.166 80 N HA -0.128 4.646 4.740 0.057 0.000 0.186 80 N C 1.373 176.856 175.510 -0.045 0.000 1.019 80 N CA 1.086 54.129 53.050 -0.011 0.000 0.856 80 N CB 0.010 38.489 38.487 -0.014 0.000 0.993 80 N HN 0.419 nan 8.380 nan 0.000 0.426 81 T N 1.664 116.204 114.554 -0.024 0.000 2.777 81 T HA -0.059 4.325 4.350 0.057 0.000 0.266 81 T C 1.983 176.649 174.700 -0.055 0.000 1.040 81 T CA 0.382 62.462 62.100 -0.033 0.000 1.141 81 T CB -0.254 68.604 68.868 -0.015 0.000 0.868 81 T HN 0.084 nan 8.240 nan 0.000 0.444 82 L N 1.154 122.330 121.223 -0.077 0.000 2.017 82 L HA 0.038 4.412 4.340 0.057 0.000 0.208 82 L C 2.133 178.935 176.870 -0.113 0.000 1.073 82 L CA 1.464 56.230 54.840 -0.122 0.000 0.745 82 L CB -0.928 40.978 42.059 -0.255 0.000 0.894 82 L HN 0.117 nan 8.230 nan 0.000 0.432 83 L N -0.315 120.833 121.223 -0.125 0.000 2.081 83 L HA -0.236 4.139 4.340 0.057 0.000 0.212 83 L C 2.410 179.122 176.870 -0.265 0.000 1.080 83 L CA 1.777 56.504 54.840 -0.188 0.000 0.754 83 L CB -0.612 41.304 42.059 -0.238 0.000 0.893 83 L HN 0.327 nan 8.230 nan 0.000 0.433 84 I N -1.942 118.528 120.570 -0.168 0.000 2.226 84 I HA -0.292 3.912 4.170 0.057 0.000 0.245 84 I C 2.319 178.430 176.117 -0.009 0.000 1.100 84 I CA 1.162 62.411 61.300 -0.085 0.000 1.374 84 I CB -0.482 37.487 38.000 -0.051 0.000 1.057 84 I HN 0.080 nan 8.210 nan 0.000 0.413 85 V N 0.716 120.621 119.914 -0.015 0.000 2.255 85 V HA -0.321 3.834 4.120 0.057 0.000 0.247 85 V C 2.466 178.590 176.094 0.050 0.000 1.051 85 V CA 1.879 64.186 62.300 0.012 0.000 1.018 85 V CB -0.864 30.957 31.823 -0.004 0.000 0.641 85 V HN 0.475 nan 8.190 nan 0.000 0.445 86 Q N -0.857 118.987 119.800 0.074 0.000 2.030 86 Q HA -0.234 4.140 4.340 0.057 0.000 0.204 86 Q C 2.258 178.366 176.000 0.180 0.000 0.986 86 Q CA 2.141 58.040 55.803 0.160 0.000 0.843 86 Q CB -0.324 28.570 28.738 0.261 0.000 0.904 86 Q HN 0.754 nan 8.270 nan 0.000 0.420 87 H N -0.414 118.686 119.070 0.049 0.000 2.353 87 H HA -0.100 4.490 4.556 0.056 0.000 0.300 87 H C 2.157 177.501 175.328 0.026 0.000 1.090 87 H CA 0.542 56.663 56.048 0.122 0.000 1.327 87 H CB 0.072 29.928 29.762 0.156 0.000 1.383 87 H HN 0.334 nan 8.280 nan 0.000 0.508 88 A N 1.521 124.425 122.820 0.141 0.000 1.940 88 A HA -0.229 4.126 4.320 0.057 0.000 0.219 88 A C 2.142 179.738 177.584 0.020 0.000 1.176 88 A CA 1.729 53.802 52.037 0.060 0.000 0.631 88 A CB -0.339 18.687 19.000 0.043 0.000 0.814 88 A HN 0.395 nan 8.150 nan 0.000 0.446 89 N N 0.127 118.837 118.700 0.018 0.000 2.084 89 N HA -0.125 4.649 4.740 0.057 0.000 0.190 89 N C 1.734 177.222 175.510 -0.036 0.000 1.030 89 N CA 1.635 54.684 53.050 -0.001 0.000 0.849 89 N CB -0.674 37.824 38.487 0.018 0.000 1.012 89 N HN 0.256 nan 8.380 nan 0.000 0.423 90 V N 0.779 120.624 119.914 -0.116 0.000 2.261 90 V HA -0.177 3.977 4.120 0.057 0.000 0.246 90 V C 2.420 178.418 176.094 -0.160 0.000 1.047 90 V CA 1.260 63.417 62.300 -0.237 0.000 1.015 90 V CB -0.569 30.747 31.823 -0.846 0.000 0.642 90 V HN 0.073 nan 8.190 nan 0.000 0.446 91 V N -0.121 119.693 119.914 -0.166 0.000 2.407 91 V HA -0.285 3.869 4.120 0.057 0.000 0.248 91 V C 2.400 178.486 176.094 -0.012 0.000 1.055 91 V CA 2.323 64.578 62.300 -0.075 0.000 1.049 91 V CB -0.698 31.121 31.823 -0.006 0.000 0.662 91 V HN 0.555 nan 8.190 nan 0.000 0.455 92 K N 0.156 120.557 120.400 0.002 0.000 2.103 92 K HA -0.084 4.270 4.320 0.057 0.000 0.204 92 K C 2.212 178.837 176.600 0.043 0.000 1.052 92 K CA 1.241 57.540 56.287 0.019 0.000 0.945 92 K CB -0.228 32.280 32.500 0.013 0.000 0.722 92 K HN 0.422 nan 8.250 nan 0.000 0.443 93 A N 1.132 123.993 122.820 0.068 0.000 1.902 93 A HA -0.097 4.257 4.320 0.057 0.000 0.217 93 A C 2.285 180.032 177.584 0.271 0.000 1.181 93 A CA 1.809 53.924 52.037 0.130 0.000 0.623 93 A CB -0.658 18.377 19.000 0.058 0.000 0.818 93 A HN 0.453 nan 8.150 nan 0.000 0.443 94 A N -0.667 122.298 122.820 0.242 0.000 1.930 94 A HA -0.121 4.234 4.320 0.057 0.000 0.217 94 A C 2.274 179.869 177.584 0.018 0.000 1.175 94 A CA 1.537 53.599 52.037 0.041 0.000 0.627 94 A CB -0.478 18.393 19.000 -0.215 0.000 0.815 94 A HN 0.389 nan 8.150 nan 0.000 0.443 95 R N 0.369 120.882 120.500 0.022 0.000 2.073 95 R HA -0.149 4.225 4.340 0.057 0.000 0.234 95 R C 1.225 177.540 176.300 0.025 0.000 1.134 95 R CA 2.063 58.172 56.100 0.014 0.000 0.952 95 R CB -0.749 29.561 30.300 0.016 0.000 0.850 95 R HN 0.477 nan 8.270 nan 0.000 0.433 96 D N 0.208 120.633 120.400 0.042 0.000 2.178 96 D HA -0.094 4.580 4.640 0.057 0.000 0.201 96 D C 1.501 177.829 176.300 0.047 0.000 0.980 96 D CA 1.425 55.448 54.000 0.038 0.000 0.842 96 D CB -0.185 40.637 40.800 0.036 0.000 0.948 96 D HN 0.329 nan 8.370 nan 0.000 0.472 97 A N -0.044 122.823 122.820 0.079 0.000 2.206 97 A HA 0.339 4.693 4.320 0.057 0.000 0.211 97 A C 1.761 179.373 177.584 0.047 0.000 1.158 97 A CA 1.081 53.170 52.037 0.088 0.000 0.761 97 A CB -0.389 18.719 19.000 0.179 0.000 0.801 97 A HN 0.250 nan 8.150 nan 0.000 0.473 98 G N -0.812 108.001 108.800 0.022 0.000 2.176 98 G HA2 -0.194 3.800 3.960 0.057 0.000 0.252 98 G HA3 -0.194 3.800 3.960 0.057 0.000 0.252 98 G C 0.208 175.090 174.900 -0.029 0.000 1.024 98 G CA 0.149 45.246 45.100 -0.005 0.000 0.755 98 G HN 0.784 nan 8.290 nan 0.000 0.507 99 V N 0.439 120.329 119.914 -0.040 0.000 2.644 99 V HA 0.025 4.179 4.120 0.057 0.000 0.305 99 V C 1.690 177.715 176.094 -0.114 0.000 1.053 99 V CA 0.992 63.244 62.300 -0.080 0.000 1.186 99 V CB 1.047 32.785 31.823 -0.142 0.000 0.895 99 V HN 0.372 nan 8.190 nan 0.000 0.490 100 K N 3.199 123.504 120.400 -0.158 0.000 2.323 100 K HA 0.182 4.536 4.320 0.057 0.000 0.197 100 K C 0.382 176.541 176.600 -0.735 0.000 1.043 100 K CA 0.772 56.827 56.287 -0.385 0.000 0.997 100 K CB 0.181 32.455 32.500 -0.376 0.000 0.807 100 K HN 0.781 nan 8.250 nan 0.000 0.497 101 H N -0.883 118.175 119.070 -0.019 0.000 3.029 101 H HA 0.345 4.936 4.556 0.057 0.000 0.358 101 H C -1.121 174.205 175.328 -0.004 0.000 1.129 101 H CA -0.818 55.223 56.048 -0.012 0.000 1.230 101 H CB 2.009 31.765 29.762 -0.010 0.000 1.827 101 H HN -0.060 nan 8.280 nan 0.000 0.530 102 I N 1.727 122.374 120.570 0.129 0.000 2.498 102 I HA 0.681 4.885 4.170 0.057 0.000 0.290 102 I C -0.993 175.229 176.117 0.175 0.000 1.032 102 I CA -0.543 60.833 61.300 0.125 0.000 1.073 102 I CB 1.283 39.347 38.000 0.107 0.000 1.251 102 I HN 0.709 nan 8.210 nan 0.000 0.426 103 A N 6.260 129.194 122.820 0.191 0.000 2.337 103 A HA 0.680 5.034 4.320 0.057 0.000 0.329 103 A C -1.875 175.896 177.584 0.312 0.000 1.146 103 A CA -0.377 51.791 52.037 0.218 0.000 0.800 103 A CB 1.006 20.088 19.000 0.138 0.000 1.220 103 A HN 0.734 nan 8.150 nan 0.000 0.472 104 Y N 1.498 121.910 120.300 0.186 0.000 2.406 104 Y HA 0.514 5.099 4.550 0.058 0.000 0.340 104 Y C 0.288 176.179 175.900 -0.014 0.000 0.975 104 Y CA -0.626 57.495 58.100 0.035 0.000 1.056 104 Y CB 1.921 40.397 38.460 0.026 0.000 1.210 104 Y HN 0.725 nan 8.280 nan 0.000 0.448 105 T N 2.975 117.093 114.554 -0.727 0.000 2.855 105 T HA 0.597 4.981 4.350 0.057 0.000 0.290 105 T C 0.614 174.659 174.700 -1.091 0.000 0.941 105 T CA 0.032 61.748 62.100 -0.640 0.000 1.030 105 T CB 0.058 68.725 68.868 -0.334 0.000 0.935 105 T HN 0.864 nan 8.240 nan 0.000 0.564 106 G N 1.741 110.031 108.800 -0.851 0.000 2.882 106 G HA2 0.501 4.495 3.960 0.057 0.000 0.164 106 G HA3 0.501 4.495 3.960 0.057 0.000 0.164 106 G C -1.406 173.083 174.900 -0.684 0.000 1.429 106 G CA -0.838 43.764 45.100 -0.831 0.000 1.059 106 G HN 0.718 nan 8.290 nan 0.000 0.581 107 Y N 0.058 120.021 120.300 -0.561 0.000 2.396 107 Y HA 0.606 5.197 4.550 0.068 0.000 0.332 107 Y C 0.118 175.903 175.900 -0.192 0.000 1.034 107 Y CA -1.335 56.552 58.100 -0.354 0.000 1.057 107 Y CB 1.146 39.474 38.460 -0.219 0.000 1.220 107 Y HN 0.750 nan 8.280 nan 0.000 0.440 108 A N 4.852 127.335 122.820 -0.561 0.000 2.540 108 A HA 0.346 4.700 4.320 0.057 0.000 0.239 108 A C -0.049 177.206 177.584 -0.548 0.000 1.061 108 A CA 0.363 52.058 52.037 -0.571 0.000 0.758 108 A CB -0.800 17.970 19.000 -0.383 0.000 0.991 108 A HN 1.003 nan 8.150 nan 0.000 0.502 109 F N -0.361 119.427 119.950 -0.270 0.000 3.100 109 F HA -0.332 4.203 4.527 0.013 0.000 0.283 109 F C 1.738 177.429 175.800 -0.181 0.000 0.900 109 F CA 0.667 58.548 58.000 -0.198 0.000 1.010 109 F CB -1.981 36.907 39.000 -0.187 0.000 1.029 109 F HN 0.774 nan 8.300 nan 0.000 0.637 110 A N -0.491 122.292 122.820 -0.063 0.000 1.948 110 A HA -0.236 4.118 4.320 0.057 0.000 0.220 110 A C 2.059 179.717 177.584 0.124 0.000 1.177 110 A CA 2.120 54.204 52.037 0.078 0.000 0.636 110 A CB -0.386 18.694 19.000 0.134 0.000 0.815 110 A HN 0.543 nan 8.150 nan 0.000 0.449 111 E N -0.348 119.915 120.200 0.105 0.000 2.265 111 E HA -0.120 4.264 4.350 0.057 0.000 0.196 111 E C 1.340 178.008 176.600 0.113 0.000 0.996 111 E CA 1.307 57.780 56.400 0.122 0.000 0.832 111 E CB -0.062 29.702 29.700 0.106 0.000 0.756 111 E HN 0.708 nan 8.360 nan 0.000 0.491 112 E N -0.463 119.798 120.200 0.101 0.000 2.498 112 E HA 0.133 4.517 4.350 0.057 0.000 0.203 112 E C -0.169 176.472 176.600 0.067 0.000 1.013 112 E CA -0.092 56.351 56.400 0.071 0.000 0.927 112 E CB 0.828 30.554 29.700 0.044 0.000 1.012 112 E HN -0.051 nan 8.360 nan 0.000 0.482 113 S N 0.585 116.342 115.700 0.095 0.000 2.580 113 S HA 0.178 4.682 4.470 0.057 0.000 0.274 113 S C 0.903 175.531 174.600 0.047 0.000 1.329 113 S CA -0.553 57.715 58.200 0.114 0.000 1.036 113 S CB 0.410 63.766 63.200 0.259 0.000 0.919 113 S HN 0.385 nan 8.310 nan 0.000 0.515 114 I N 2.023 122.614 120.570 0.035 0.000 3.941 114 I HA 0.481 4.685 4.170 0.057 0.000 0.335 114 I C -0.630 175.463 176.117 -0.040 0.000 1.402 114 I CA -0.400 60.898 61.300 -0.004 0.000 1.112 114 I CB 0.170 38.176 38.000 0.011 0.000 1.043 114 I HN 0.314 nan 8.210 nan 0.000 0.395 115 I N 3.149 123.686 120.570 -0.056 0.000 2.331 115 I HA 0.323 4.527 4.170 0.057 0.000 0.292 115 I C -1.484 174.507 176.117 -0.210 0.000 0.998 115 I CA -2.172 59.064 61.300 -0.107 0.000 1.267 115 I CB 1.150 39.078 38.000 -0.121 0.000 1.386 115 I HN -0.080 nan 8.210 nan 0.000 0.476 116 P HA -0.118 nan 4.420 nan 0.000 0.222 116 P C 1.721 178.911 177.300 -0.183 0.000 1.147 116 P CA 0.483 63.467 63.100 -0.194 0.000 0.790 116 P CB 0.336 32.009 31.700 -0.045 0.000 0.780 117 L N -0.198 120.916 121.223 -0.182 0.000 2.265 117 L HA -0.069 4.305 4.340 0.057 0.000 0.215 117 L C 2.073 178.828 176.870 -0.193 0.000 1.117 117 L CA 1.532 56.246 54.840 -0.210 0.000 0.782 117 L CB -1.395 40.523 42.059 -0.234 0.000 0.914 117 L HN -0.103 nan 8.230 nan 0.000 0.441 118 A N -1.540 121.199 122.820 -0.135 0.000 2.015 118 A HA -0.215 4.140 4.320 0.057 0.000 0.219 118 A C 2.043 179.691 177.584 0.107 0.000 1.163 118 A CA 1.634 53.729 52.037 0.098 0.000 0.646 118 A CB -0.942 18.154 19.000 0.160 0.000 0.806 118 A HN 0.709 nan 8.150 nan 0.000 0.448 119 H N -1.399 117.698 119.070 0.046 0.000 2.428 119 H HA -0.037 4.553 4.556 0.057 0.000 0.296 119 H C 2.031 177.359 175.328 -0.001 0.000 1.062 119 H CA 0.855 56.923 56.048 0.033 0.000 1.350 119 H CB 0.139 29.907 29.762 0.010 0.000 1.403 119 H HN 0.308 nan 8.280 nan 0.000 0.533 120 V N 0.785 120.717 119.914 0.030 0.000 2.343 120 V HA -0.275 3.880 4.120 0.057 0.000 0.247 120 V C 2.172 178.249 176.094 -0.029 0.000 1.051 120 V CA 1.801 64.048 62.300 -0.088 0.000 1.036 120 V CB -0.424 31.233 31.823 -0.277 0.000 0.654 120 V HN 0.587 nan 8.190 nan 0.000 0.451 121 H N -0.362 118.786 119.070 0.131 0.000 2.357 121 H HA -0.018 4.574 4.556 0.060 0.000 0.301 121 H C 2.326 177.702 175.328 0.080 0.000 1.082 121 H CA 1.545 57.707 56.048 0.190 0.000 1.342 121 H CB -0.341 29.513 29.762 0.155 0.000 1.389 121 H HN 0.321 nan 8.280 nan 0.000 0.511 122 L N 0.234 121.572 121.223 0.192 0.000 2.046 122 L HA -0.151 4.223 4.340 0.057 0.000 0.208 122 L C 2.884 179.845 176.870 0.152 0.000 1.077 122 L CA 1.028 55.936 54.840 0.113 0.000 0.747 122 L CB -0.516 41.670 42.059 0.211 0.000 0.896 122 L HN 0.201 nan 8.230 nan 0.000 0.432 123 A N -0.473 122.434 122.820 0.145 0.000 1.908 123 A HA -0.220 4.134 4.320 0.057 0.000 0.218 123 A C 2.373 179.997 177.584 0.066 0.000 1.181 123 A CA 2.450 54.561 52.037 0.123 0.000 0.627 123 A CB -0.938 18.099 19.000 0.061 0.000 0.818 123 A HN 0.415 nan 8.150 nan 0.000 0.445 124 T N -0.181 114.370 114.554 -0.005 0.000 2.777 124 T HA -0.110 4.274 4.350 0.057 0.000 0.266 124 T C 1.766 176.276 174.700 -0.317 0.000 1.040 124 T CA 1.466 63.471 62.100 -0.158 0.000 1.141 124 T CB -0.249 68.438 68.868 -0.303 0.000 0.868 124 T HN 0.632 nan 8.240 nan 0.000 0.444 125 E N 0.152 120.100 120.200 -0.421 0.000 2.058 125 E HA -0.145 4.239 4.350 0.057 0.000 0.194 125 E C 2.013 178.357 176.600 -0.426 0.000 0.997 125 E CA 1.238 57.186 56.400 -0.753 0.000 0.801 125 E CB -0.260 28.779 29.700 -1.101 0.000 0.746 125 E HN 0.563 nan 8.360 nan 0.000 0.450 126 Y N 0.564 120.767 120.300 -0.162 0.000 2.224 126 Y HA -0.185 4.400 4.550 0.059 0.000 0.289 126 Y C 2.392 178.267 175.900 -0.043 0.000 1.146 126 Y CA 1.019 59.075 58.100 -0.074 0.000 1.182 126 Y CB -0.592 37.836 38.460 -0.053 0.000 0.983 126 Y HN 0.050 nan 8.280 nan 0.000 0.524 127 A N 0.325 123.197 122.820 0.088 0.000 1.883 127 A HA -0.203 4.151 4.320 0.057 0.000 0.217 127 A C 2.246 179.855 177.584 0.042 0.000 1.186 127 A CA 2.006 54.074 52.037 0.052 0.000 0.624 127 A CB -1.131 17.888 19.000 0.032 0.000 0.822 127 A HN 0.481 nan 8.150 nan 0.000 0.444 128 I N -0.947 119.638 120.570 0.026 0.000 2.286 128 I HA -0.272 3.933 4.170 0.057 0.000 0.248 128 I C 2.694 178.857 176.117 0.077 0.000 1.115 128 I CA 1.368 62.716 61.300 0.080 0.000 1.392 128 I CB -0.328 37.782 38.000 0.183 0.000 1.065 128 I HN 0.286 nan 8.210 nan 0.000 0.418 129 R N 0.295 120.825 120.500 0.050 0.000 2.152 129 R HA -0.143 4.231 4.340 0.057 0.000 0.232 129 R C 2.382 178.723 176.300 0.068 0.000 1.117 129 R CA 1.894 58.011 56.100 0.029 0.000 0.981 129 R CB -0.598 29.705 30.300 0.005 0.000 0.870 129 R HN 0.534 nan 8.270 nan 0.000 0.451 130 T N -1.732 112.865 114.554 0.072 0.000 2.951 130 T HA -0.111 4.274 4.350 0.057 0.000 0.268 130 T C 2.011 176.740 174.700 0.049 0.000 1.073 130 T CA 1.495 63.632 62.100 0.062 0.000 1.134 130 T CB -0.362 68.539 68.868 0.055 0.000 0.884 130 T HN 0.339 nan 8.240 nan 0.000 0.479 131 T N -0.343 114.240 114.554 0.048 0.000 2.995 131 T HA -0.000 4.384 4.350 0.057 0.000 0.269 131 T C 1.217 175.939 174.700 0.036 0.000 1.091 131 T CA 0.809 62.931 62.100 0.037 0.000 1.128 131 T CB -0.561 68.326 68.868 0.033 0.000 0.891 131 T HN 0.433 nan 8.240 nan 0.000 0.492 132 N N 0.355 119.087 118.700 0.053 0.000 2.863 132 N HA -0.129 4.645 4.740 0.057 0.000 0.245 132 N C -0.438 175.097 175.510 0.042 0.000 1.001 132 N CA 0.811 53.893 53.050 0.053 0.000 0.901 132 N CB -1.944 36.562 38.487 0.032 0.000 1.124 132 N HN 0.568 nan 8.380 nan 0.000 0.582 133 I N 2.049 122.644 120.570 0.041 0.000 2.556 133 I HA 0.105 4.310 4.170 0.057 0.000 0.284 133 I C -1.728 174.417 176.117 0.046 0.000 1.114 133 I CA -1.360 59.945 61.300 0.009 0.000 1.418 133 I CB 0.430 38.428 38.000 -0.004 0.000 1.394 133 I HN -0.223 nan 8.210 nan 0.000 0.552 134 P HA -0.026 nan 4.420 nan 0.000 0.262 134 P C -1.366 175.937 177.300 0.005 0.000 1.182 134 P CA 0.420 63.504 63.100 -0.027 0.000 0.761 134 P CB 0.107 31.816 31.700 0.015 0.000 0.795 135 Y N -0.152 120.067 120.300 -0.135 0.000 2.598 135 Y HA 0.848 5.430 4.550 0.054 0.000 0.340 135 Y C -0.590 175.133 175.900 -0.295 0.000 1.038 135 Y CA -1.131 56.814 58.100 -0.259 0.000 1.100 135 Y CB 1.076 39.198 38.460 -0.563 0.000 1.281 135 Y HN 0.121 nan 8.280 nan 0.000 0.488 136 T N 3.239 117.769 114.554 -0.040 0.000 2.937 136 T HA 0.427 4.811 4.350 0.057 0.000 0.297 136 T C -1.366 173.424 174.700 0.150 0.000 0.991 136 T CA -0.486 61.614 62.100 0.000 0.000 0.990 136 T CB 0.140 69.071 68.868 0.105 0.000 0.991 136 T HN 0.571 nan 8.240 nan 0.000 0.440 137 F N 3.078 123.161 119.950 0.222 0.000 2.371 137 F HA 0.425 4.983 4.527 0.052 0.000 0.363 137 F C 0.374 176.210 175.800 0.060 0.000 1.122 137 F CA -1.107 56.964 58.000 0.118 0.000 1.129 137 F CB 0.811 39.843 39.000 0.053 0.000 1.173 137 F HN 0.220 nan 8.300 nan 0.000 0.489 138 L N 5.811 127.160 121.223 0.210 0.000 2.315 138 L HA 0.358 4.732 4.340 0.057 0.000 0.278 138 L C 0.105 176.955 176.870 -0.033 0.000 1.088 138 L CA -0.300 54.598 54.840 0.096 0.000 0.899 138 L CB 0.243 42.322 42.059 0.032 0.000 1.277 138 L HN 0.523 nan 8.230 nan 0.000 0.431 139 R N 2.314 122.794 120.500 -0.033 0.000 2.408 139 R HA 0.196 4.570 4.340 0.057 0.000 0.308 139 R C -0.504 175.710 176.300 -0.143 0.000 1.210 139 R CA -0.603 55.410 56.100 -0.146 0.000 1.115 139 R CB 0.169 30.353 30.300 -0.194 0.000 1.127 139 R HN 0.443 nan 8.270 nan 0.000 0.523 140 N N 1.474 120.098 118.700 -0.126 0.000 2.514 140 N HA 0.144 4.918 4.740 0.057 0.000 0.277 140 N C 0.078 175.582 175.510 -0.010 0.000 1.126 140 N CA -0.036 52.989 53.050 -0.043 0.000 0.978 140 N CB 1.261 39.739 38.487 -0.015 0.000 1.106 140 N HN 0.520 nan 8.380 nan 0.000 0.461 141 A N 2.096 124.936 122.820 0.034 0.000 2.409 141 A HA 0.221 4.576 4.320 0.057 0.000 0.246 141 A C 0.560 178.210 177.584 0.111 0.000 1.099 141 A CA -0.341 51.747 52.037 0.085 0.000 0.789 141 A CB -0.050 19.027 19.000 0.128 0.000 1.053 141 A HN 0.688 nan 8.150 nan 0.000 0.503 142 L N -0.021 121.306 121.223 0.173 0.000 2.499 142 L HA -0.005 4.369 4.340 0.057 0.000 0.281 142 L C -0.509 176.465 176.870 0.172 0.000 1.234 142 L CA 0.015 54.892 54.840 0.063 0.000 0.839 142 L CB -0.035 42.152 42.059 0.213 0.000 1.104 142 L HN 0.590 nan 8.230 nan 0.000 0.500 143 Y N 0.736 121.123 120.300 0.146 0.000 2.335 143 Y HA 0.052 4.634 4.550 0.054 0.000 0.331 143 Y C 1.659 177.734 175.900 0.291 0.000 1.094 143 Y CA -0.814 57.394 58.100 0.181 0.000 1.253 143 Y CB 0.626 39.167 38.460 0.135 0.000 1.203 143 Y HN 0.566 nan 8.280 nan 0.000 0.508 144 T N 1.303 116.161 114.554 0.507 0.000 2.803 144 T HA -0.180 4.204 4.350 0.057 0.000 0.269 144 T C 0.938 175.890 174.700 0.419 0.000 1.052 144 T CA 1.929 64.357 62.100 0.548 0.000 1.136 144 T CB -0.181 68.894 68.868 0.345 0.000 0.864 144 T HN 0.629 nan 8.240 nan 0.000 0.467 145 D N 0.546 121.121 120.400 0.291 0.000 2.263 145 D HA -0.046 4.629 4.640 0.057 0.000 0.208 145 D C 1.449 177.857 176.300 0.180 0.000 0.971 145 D CA 0.343 54.455 54.000 0.186 0.000 0.867 145 D CB -0.427 40.437 40.800 0.106 0.000 0.929 145 D HN 0.355 nan 8.370 nan 0.000 0.492 146 F N -0.180 119.766 119.950 -0.007 0.000 2.216 146 F HA -0.114 4.447 4.527 0.058 0.000 0.300 146 F C 1.216 176.867 175.800 -0.247 0.000 1.085 146 F CA 1.234 59.081 58.000 -0.256 0.000 1.326 146 F CB 0.061 38.644 39.000 -0.695 0.000 1.027 146 F HN -0.094 nan 8.300 nan 0.000 0.497 147 F N -1.545 118.663 119.950 0.429 0.000 2.602 147 F HA 0.261 4.821 4.527 0.055 0.000 0.284 147 F C 0.341 176.290 175.800 0.248 0.000 1.111 147 F CA -0.103 58.163 58.000 0.443 0.000 1.405 147 F CB -0.311 39.108 39.000 0.698 0.000 1.121 147 F HN -0.456 nan 8.300 nan 0.000 0.603 148 V N 2.791 122.892 119.914 0.311 0.000 2.304 148 V HA 0.414 4.568 4.120 0.057 0.000 0.278 148 V C -0.987 175.162 176.094 0.091 0.000 1.018 148 V CA -0.545 61.838 62.300 0.139 0.000 0.814 148 V CB 0.269 32.112 31.823 0.033 0.000 1.021 148 V HN 0.415 nan 8.190 nan 0.000 0.440 149 N N 2.065 120.809 118.700 0.073 0.000 3.364 149 N HA 0.246 5.020 4.740 0.057 0.000 0.294 149 N C 0.622 176.155 175.510 0.039 0.000 1.562 149 N CA -0.497 52.581 53.050 0.046 0.000 0.862 149 N CB 0.699 39.207 38.487 0.036 0.000 1.691 149 N HN 0.341 nan 8.380 nan 0.000 0.572 150 E N -1.221 118.995 120.200 0.027 0.000 2.265 150 E HA -0.036 4.348 4.350 0.057 0.000 0.196 150 E C 1.433 178.053 176.600 0.033 0.000 0.996 150 E CA 1.073 57.488 56.400 0.024 0.000 0.832 150 E CB -0.663 29.047 29.700 0.015 0.000 0.756 150 E HN 0.686 nan 8.360 nan 0.000 0.491 151 G N 1.793 110.617 108.800 0.039 0.000 2.501 151 G HA2 -0.202 3.792 3.960 0.057 0.000 0.220 151 G HA3 -0.202 3.792 3.960 0.057 0.000 0.220 151 G C 1.504 176.448 174.900 0.073 0.000 1.114 151 G CA 0.365 45.497 45.100 0.053 0.000 0.757 151 G HN 0.208 nan 8.290 nan 0.000 0.559 152 L N -0.429 120.839 121.223 0.074 0.000 2.450 152 L HA -0.018 4.356 4.340 0.057 0.000 0.224 152 L C 2.962 179.871 176.870 0.065 0.000 1.149 152 L CA 0.415 55.304 54.840 0.081 0.000 0.816 152 L CB -0.203 41.898 42.059 0.071 0.000 0.932 152 L HN 0.228 nan 8.230 nan 0.000 0.449 153 R N -0.113 120.418 120.500 0.052 0.000 2.115 153 R HA -0.074 4.300 4.340 0.057 0.000 0.226 153 R C 2.504 178.834 176.300 0.051 0.000 1.100 153 R CA 1.075 57.200 56.100 0.043 0.000 0.980 153 R CB -0.391 29.927 30.300 0.031 0.000 0.875 153 R HN 0.317 nan 8.270 nan 0.000 0.445 154 A N 0.724 123.581 122.820 0.061 0.000 1.948 154 A HA -0.191 4.164 4.320 0.057 0.000 0.220 154 A C 2.145 179.786 177.584 0.095 0.000 1.177 154 A CA 1.919 54.001 52.037 0.075 0.000 0.636 154 A CB -0.403 18.648 19.000 0.085 0.000 0.815 154 A HN 0.228 nan 8.150 nan 0.000 0.449 155 S N -0.896 114.864 115.700 0.101 0.000 2.395 155 S HA -0.083 4.421 4.470 0.057 0.000 0.225 155 S C 2.048 176.690 174.600 0.069 0.000 1.027 155 S CA 1.476 59.734 58.200 0.097 0.000 0.965 155 S CB -0.423 62.841 63.200 0.106 0.000 0.812 155 S HN 0.700 nan 8.310 nan 0.000 0.482 156 T N 2.342 116.930 114.554 0.057 0.000 2.652 156 T HA -0.158 4.226 4.350 0.057 0.000 0.267 156 T C 1.888 176.611 174.700 0.039 0.000 1.039 156 T CA 1.466 63.591 62.100 0.042 0.000 1.153 156 T CB -0.453 68.435 68.868 0.033 0.000 0.863 156 T HN 0.451 nan 8.240 nan 0.000 0.428 157 E N 1.758 121.983 120.200 0.042 0.000 2.068 157 E HA -0.242 4.143 4.350 0.057 0.000 0.207 157 E C 2.319 178.944 176.600 0.042 0.000 1.032 157 E CA 2.327 58.750 56.400 0.038 0.000 0.839 157 E CB -0.456 29.268 29.700 0.039 0.000 0.758 157 E HN 0.596 nan 8.360 nan 0.000 0.457 158 S N -1.078 114.656 115.700 0.056 0.000 2.496 158 S HA 0.157 4.661 4.470 0.057 0.000 0.224 158 S C 1.573 176.198 174.600 0.042 0.000 0.996 158 S CA 1.071 59.306 58.200 0.057 0.000 0.927 158 S CB 0.038 63.292 63.200 0.089 0.000 0.774 158 S HN 0.664 nan 8.310 nan 0.000 0.524 159 G N 0.375 109.198 108.800 0.039 0.000 2.136 159 G HA2 0.105 4.100 3.960 0.057 0.000 0.242 159 G HA3 0.105 4.100 3.960 0.057 0.000 0.242 159 G C 0.071 174.987 174.900 0.027 0.000 0.989 159 G CA -0.111 45.008 45.100 0.030 0.000 0.682 159 G HN 1.620 nan 8.290 nan 0.000 0.522 160 A N -0.594 122.247 122.820 0.034 0.000 2.540 160 A HA 0.723 5.077 4.320 0.057 0.000 0.297 160 A C -0.491 177.111 177.584 0.030 0.000 1.056 160 A CA -0.576 51.470 52.037 0.015 0.000 0.700 160 A CB 1.110 20.090 19.000 -0.034 0.000 1.280 160 A HN 0.761 nan 8.150 nan 0.000 0.398 161 I N 2.618 123.222 120.570 0.056 0.000 2.297 161 I HA 0.321 4.526 4.170 0.057 0.000 0.291 161 I C -0.510 175.593 176.117 -0.024 0.000 1.033 161 I CA -0.677 60.672 61.300 0.081 0.000 1.253 161 I CB 1.377 39.498 38.000 0.202 0.000 1.396 161 I HN 0.304 nan 8.210 nan 0.000 0.476 162 V N 5.955 125.737 119.914 -0.221 0.000 2.370 162 V HA 0.530 4.685 4.120 0.057 0.000 0.279 162 V C 0.330 176.144 176.094 -0.466 0.000 1.029 162 V CA -0.149 61.859 62.300 -0.486 0.000 0.870 162 V CB 1.508 32.674 31.823 -1.095 0.000 0.984 162 V HN 0.918 nan 8.190 nan 0.000 0.451 163 T N 0.845 115.112 114.554 -0.479 0.000 2.843 163 T HA 0.371 4.755 4.350 0.057 0.000 0.302 163 T C -0.286 174.126 174.700 -0.480 0.000 1.232 163 T CA -0.844 60.825 62.100 -0.719 0.000 1.009 163 T CB 1.983 70.047 68.868 -1.341 0.000 1.254 163 T HN 0.554 nan 8.240 nan 0.000 0.504 164 N N 0.183 118.643 118.700 -0.400 0.000 2.453 164 N HA 0.311 5.085 4.740 0.057 0.000 0.270 164 N C 0.873 176.336 175.510 -0.078 0.000 1.195 164 N CA -0.219 52.742 53.050 -0.148 0.000 0.902 164 N CB 0.554 39.042 38.487 0.001 0.000 1.186 164 N HN 0.738 nan 8.380 nan 0.000 0.510 165 A N -0.208 122.481 122.820 -0.219 0.000 2.238 165 A HA 0.495 4.849 4.320 0.057 0.000 0.210 165 A C 1.448 179.045 177.584 0.021 0.000 1.179 165 A CA 0.441 52.424 52.037 -0.090 0.000 0.827 165 A CB -0.580 18.234 19.000 -0.310 0.000 0.856 165 A HN 0.565 nan 8.150 nan 0.000 0.488 166 G N 0.357 109.187 108.800 0.050 0.000 2.614 166 G HA2 -0.343 3.652 3.960 0.057 0.000 0.303 166 G HA3 -0.343 3.652 3.960 0.057 0.000 0.303 166 G C 0.837 175.833 174.900 0.161 0.000 1.270 166 G CA 1.165 46.320 45.100 0.091 0.000 0.988 166 G HN 1.531 nan 8.290 nan 0.000 0.551 167 S N 0.630 116.387 115.700 0.095 0.000 2.573 167 S HA 0.558 5.062 4.470 0.057 0.000 0.244 167 S C 1.076 175.696 174.600 0.034 0.000 0.984 167 S CA 0.674 58.923 58.200 0.082 0.000 1.001 167 S CB 0.300 63.535 63.200 0.059 0.000 0.788 167 S HN 1.846 nan 8.310 nan 0.000 0.456 168 G N 1.416 110.237 108.800 0.035 0.000 2.559 168 G HA2 0.436 4.430 3.960 0.057 0.000 0.235 168 G HA3 0.436 4.430 3.960 0.057 0.000 0.235 168 G C -0.191 174.655 174.900 -0.091 0.000 1.266 168 G CA -0.508 44.584 45.100 -0.013 0.000 0.847 168 G HN 0.539 nan 8.290 nan 0.000 0.583 169 I N 0.227 120.706 120.570 -0.150 0.000 2.488 169 I HA 0.342 4.546 4.170 0.057 0.000 0.299 169 I C -0.242 175.636 176.117 -0.398 0.000 0.984 169 I CA -0.685 60.460 61.300 -0.257 0.000 1.250 169 I CB 1.997 39.891 38.000 -0.176 0.000 1.389 169 I HN 0.045 nan 8.210 nan 0.000 0.488 170 V N 4.368 123.862 119.914 -0.700 0.000 2.525 170 V HA 0.221 4.376 4.120 0.057 0.000 0.299 170 V C -0.119 175.551 176.094 -0.707 0.000 1.034 170 V CA -0.722 61.040 62.300 -0.896 0.000 0.863 170 V CB 1.676 32.371 31.823 -1.881 0.000 0.999 170 V HN 0.874 nan 8.190 nan 0.000 0.423 171 N N 1.887 120.406 118.700 -0.301 0.000 2.321 171 N HA 0.033 4.807 4.740 0.057 0.000 0.242 171 N C 0.506 176.059 175.510 0.072 0.000 1.141 171 N CA -0.080 52.919 53.050 -0.084 0.000 0.864 171 N CB 0.360 38.831 38.487 -0.026 0.000 1.100 171 N HN 0.631 nan 8.380 nan 0.000 0.510 172 S N -0.198 115.587 115.700 0.141 0.000 2.576 172 S HA 0.381 4.885 4.470 0.057 0.000 0.272 172 S C 0.490 175.293 174.600 0.338 0.000 1.352 172 S CA -0.215 58.187 58.200 0.337 0.000 1.021 172 S CB 0.817 64.374 63.200 0.596 0.000 0.887 172 S HN 0.427 nan 8.310 nan 0.000 0.542 173 V N -1.510 118.586 119.914 0.303 0.000 3.130 173 V HA 0.834 4.988 4.120 0.057 0.000 0.310 173 V C 0.173 176.415 176.094 0.246 0.000 1.158 173 V CA -0.666 61.775 62.300 0.235 0.000 1.029 173 V CB 1.128 33.047 31.823 0.161 0.000 1.057 173 V HN 1.180 nan 8.190 nan 0.000 0.436 174 T N -0.871 113.778 114.554 0.159 0.000 2.913 174 T HA 0.348 4.732 4.350 0.057 0.000 0.297 174 T C 0.997 175.726 174.700 0.048 0.000 1.029 174 T CA 0.036 62.201 62.100 0.109 0.000 1.104 174 T CB 0.895 69.799 68.868 0.059 0.000 0.964 174 T HN 0.811 nan 8.240 nan 0.000 0.532 175 R N 1.136 121.572 120.500 -0.107 0.000 2.133 175 R HA -0.213 4.162 4.340 0.057 0.000 0.247 175 R C 2.277 178.516 176.300 -0.101 0.000 1.151 175 R CA 2.051 57.968 56.100 -0.306 0.000 0.971 175 R CB -0.446 29.568 30.300 -0.476 0.000 0.866 175 R HN 0.808 nan 8.270 nan 0.000 0.447 176 N N 0.452 119.133 118.700 -0.032 0.000 2.216 176 N HA -0.142 4.632 4.740 0.057 0.000 0.183 176 N C 1.226 176.738 175.510 0.004 0.000 1.017 176 N CA 1.352 54.428 53.050 0.043 0.000 0.861 176 N CB 0.163 38.699 38.487 0.080 0.000 0.986 176 N HN 0.267 nan 8.380 nan 0.000 0.428 177 E N -0.245 119.948 120.200 -0.012 0.000 2.107 177 E HA -0.082 4.302 4.350 0.057 0.000 0.191 177 E C 1.868 178.428 176.600 -0.067 0.000 0.982 177 E CA 0.677 57.047 56.400 -0.049 0.000 0.809 177 E CB -0.032 29.665 29.700 -0.006 0.000 0.756 177 E HN 0.397 nan 8.360 nan 0.000 0.459 178 L N 0.558 121.772 121.223 -0.015 0.000 2.093 178 L HA -0.137 4.238 4.340 0.057 0.000 0.208 178 L C 2.566 179.413 176.870 -0.038 0.000 1.085 178 L CA 0.849 55.689 54.840 0.000 0.000 0.755 178 L CB -0.410 41.706 42.059 0.095 0.000 0.904 178 L HN 0.141 nan 8.230 nan 0.000 0.435 179 A N 0.083 122.878 122.820 -0.040 0.000 1.902 179 A HA -0.229 4.126 4.320 0.057 0.000 0.217 179 A C 2.204 179.696 177.584 -0.154 0.000 1.181 179 A CA 1.629 53.653 52.037 -0.022 0.000 0.623 179 A CB -0.689 18.370 19.000 0.098 0.000 0.818 179 A HN 0.314 nan 8.150 nan 0.000 0.443 180 L N -0.118 120.856 121.223 -0.416 0.000 2.042 180 L HA -0.102 4.272 4.340 0.057 0.000 0.210 180 L C 2.660 179.355 176.870 -0.291 0.000 1.076 180 L CA 2.236 56.715 54.840 -0.602 0.000 0.749 180 L CB -0.890 40.783 42.059 -0.643 0.000 0.893 180 L HN 0.356 nan 8.230 nan 0.000 0.432 181 A N -0.518 122.173 122.820 -0.216 0.000 1.883 181 A HA -0.130 4.224 4.320 0.057 0.000 0.217 181 A C 2.462 179.934 177.584 -0.186 0.000 1.186 181 A CA 2.025 53.942 52.037 -0.201 0.000 0.624 181 A CB -1.223 17.678 19.000 -0.165 0.000 0.822 181 A HN 0.587 nan 8.150 nan 0.000 0.444 182 A N -0.216 122.532 122.820 -0.120 0.000 1.877 182 A HA 0.164 4.518 4.320 0.057 0.000 0.216 182 A C 2.523 180.062 177.584 -0.074 0.000 1.186 182 A CA 2.160 54.152 52.037 -0.075 0.000 0.620 182 A CB -1.061 17.926 19.000 -0.023 0.000 0.822 182 A HN 1.091 nan 8.150 nan 0.000 0.443 183 A N -0.930 121.849 122.820 -0.068 0.000 1.933 183 A HA -0.078 4.276 4.320 0.057 0.000 0.218 183 A C 2.299 179.843 177.584 -0.067 0.000 1.175 183 A CA 2.301 54.317 52.037 -0.035 0.000 0.628 183 A CB -1.281 17.727 19.000 0.014 0.000 0.814 183 A HN 0.446 nan 8.150 nan 0.000 0.444 184 T N -0.330 114.150 114.554 -0.123 0.000 2.708 184 T HA -0.133 4.251 4.350 0.057 0.000 0.266 184 T C 1.854 176.453 174.700 -0.169 0.000 1.037 184 T CA 1.628 63.646 62.100 -0.137 0.000 1.146 184 T CB -0.501 68.256 68.868 -0.186 0.000 0.865 184 T HN 0.142 nan 8.240 nan 0.000 0.435 185 V N 1.462 121.210 119.914 -0.277 0.000 2.407 185 V HA -0.087 4.067 4.120 0.057 0.000 0.248 185 V C 2.389 178.434 176.094 -0.081 0.000 1.055 185 V CA 1.393 63.486 62.300 -0.345 0.000 1.049 185 V CB -0.631 30.986 31.823 -0.344 0.000 0.662 185 V HN 0.452 nan 8.190 nan 0.000 0.455 186 L N 0.400 121.589 121.223 -0.056 0.000 2.376 186 L HA -0.060 4.314 4.340 0.057 0.000 0.219 186 L C 2.061 178.919 176.870 -0.020 0.000 1.133 186 L CA 1.691 56.518 54.840 -0.022 0.000 0.816 186 L CB -0.563 41.494 42.059 -0.003 0.000 0.933 186 L HN 0.566 nan 8.230 nan 0.000 0.449 187 T N -3.862 110.685 114.554 -0.013 0.000 3.132 187 T HA 0.219 4.604 4.350 0.057 0.000 0.274 187 T C 0.185 174.890 174.700 0.008 0.000 1.011 187 T CA -0.544 61.553 62.100 -0.005 0.000 0.899 187 T CB -0.009 68.859 68.868 -0.001 0.000 1.089 187 T HN 0.433 nan 8.240 nan 0.000 0.543 188 E N -0.131 120.093 120.200 0.040 0.000 2.383 188 E HA 0.592 4.976 4.350 0.057 0.000 0.275 188 E C -1.318 175.318 176.600 0.060 0.000 0.918 188 E CA -1.119 55.314 56.400 0.056 0.000 0.764 188 E CB 1.267 31.019 29.700 0.086 0.000 1.252 188 E HN -0.137 nan 8.360 nan 0.000 0.449 189 E N 0.086 120.265 120.200 -0.035 0.000 2.342 189 E HA 0.404 4.789 4.350 0.057 0.000 0.257 189 E C 0.754 177.201 176.600 -0.254 0.000 1.150 189 E CA 0.467 56.805 56.400 -0.103 0.000 0.926 189 E CB 1.211 30.857 29.700 -0.090 0.000 1.074 189 E HN 0.941 nan 8.360 nan 0.000 0.449 190 G N 0.798 109.437 108.800 -0.268 0.000 2.184 190 G HA2 -0.196 3.799 3.960 0.057 0.000 0.206 190 G HA3 -0.196 3.799 3.960 0.057 0.000 0.206 190 G C 0.437 175.084 174.900 -0.421 0.000 0.995 190 G CA -0.019 44.859 45.100 -0.369 0.000 0.651 190 G HN 0.529 nan 8.290 nan 0.000 0.511 191 H N 0.610 119.678 119.070 -0.004 0.000 2.542 191 H HA 0.293 4.880 4.556 0.053 0.000 0.283 191 H C 0.717 176.012 175.328 -0.055 0.000 1.059 191 H CA 0.042 56.126 56.048 0.061 0.000 1.162 191 H CB 0.743 30.570 29.762 0.108 0.000 1.539 191 H HN 0.544 nan 8.280 nan 0.000 0.543 192 E N 1.891 122.055 120.200 -0.061 0.000 2.354 192 E HA 0.032 4.416 4.350 0.057 0.000 0.269 192 E C 0.165 176.560 176.600 -0.341 0.000 1.036 192 E CA -0.332 55.970 56.400 -0.163 0.000 0.876 192 E CB 0.443 30.082 29.700 -0.103 0.000 1.009 192 E HN 0.187 nan 8.360 nan 0.000 0.416 193 N N 2.854 121.142 118.700 -0.686 0.000 2.714 193 N HA -0.187 4.587 4.740 0.057 0.000 0.253 193 N C -1.284 173.741 175.510 -0.808 0.000 1.024 193 N CA 1.148 53.461 53.050 -1.227 0.000 0.726 193 N CB -0.627 37.465 38.487 -0.659 0.000 0.908 193 N HN 0.391 nan 8.380 nan 0.000 0.542 194 K N -0.023 119.990 120.400 -0.646 0.000 2.477 194 K HA 0.543 4.897 4.320 0.057 0.000 0.255 194 K C -0.164 176.236 176.600 -0.333 0.000 0.952 194 K CA -0.470 55.571 56.287 -0.410 0.000 0.826 194 K CB 2.072 34.299 32.500 -0.454 0.000 1.331 194 K HN -0.077 nan 8.250 nan 0.000 0.437 195 T N 1.570 115.916 114.554 -0.346 0.000 2.841 195 T HA 0.581 4.965 4.350 0.057 0.000 0.283 195 T C -1.229 173.164 174.700 -0.511 0.000 1.000 195 T CA -0.506 61.478 62.100 -0.194 0.000 0.977 195 T CB 0.473 69.365 68.868 0.039 0.000 0.979 195 T HN 0.261 nan 8.240 nan 0.000 0.446 196 Y N 1.466 121.775 120.300 0.016 0.000 2.425 196 Y HA 0.414 4.989 4.550 0.041 0.000 0.344 196 Y C 0.435 176.259 175.900 -0.125 0.000 0.969 196 Y CA -1.265 56.806 58.100 -0.048 0.000 1.052 196 Y CB 1.451 39.887 38.460 -0.040 0.000 1.215 196 Y HN 0.470 nan 8.280 nan 0.000 0.451 197 N N 4.280 122.948 118.700 -0.053 0.000 2.500 197 N HA 0.303 5.077 4.740 0.057 0.000 0.236 197 N C -1.212 174.237 175.510 -0.102 0.000 1.022 197 N CA -0.247 52.643 53.050 -0.267 0.000 0.935 197 N CB 1.072 39.133 38.487 -0.710 0.000 1.147 197 N HN 0.591 nan 8.380 nan 0.000 0.512 198 L N 3.229 124.417 121.223 -0.058 0.000 2.352 198 L HA 0.328 4.702 4.340 0.057 0.000 0.272 198 L C 0.353 177.233 176.870 0.017 0.000 1.109 198 L CA -0.651 54.185 54.840 -0.008 0.000 0.952 198 L CB 0.054 42.108 42.059 -0.009 0.000 1.314 198 L HN 0.173 nan 8.230 nan 0.000 0.427 199 V N -0.992 118.951 119.914 0.048 0.000 3.158 199 V HA 0.597 4.751 4.120 0.057 0.000 0.311 199 V C 0.025 176.174 176.094 0.093 0.000 1.181 199 V CA -0.797 61.558 62.300 0.092 0.000 1.054 199 V CB 1.962 33.876 31.823 0.150 0.000 1.085 199 V HN 0.374 nan 8.190 nan 0.000 0.446 200 S N 1.274 117.037 115.700 0.105 0.000 2.585 200 S HA 0.322 4.826 4.470 0.057 0.000 0.273 200 S C 0.645 175.291 174.600 0.076 0.000 1.339 200 S CA 0.220 58.478 58.200 0.097 0.000 1.028 200 S CB 0.208 63.488 63.200 0.134 0.000 0.906 200 S HN 1.192 nan 8.310 nan 0.000 0.528 201 N N 2.359 121.099 118.700 0.065 0.000 2.282 201 N HA 0.140 4.914 4.740 0.057 0.000 0.240 201 N C -0.699 174.838 175.510 0.045 0.000 1.182 201 N CA -0.221 52.858 53.050 0.049 0.000 0.874 201 N CB 0.323 38.837 38.487 0.045 0.000 1.126 201 N HN 0.567 nan 8.380 nan 0.000 0.516 202 Q N 0.993 120.832 119.800 0.064 0.000 3.048 202 Q HA 0.288 4.662 4.340 0.057 0.000 0.337 202 Q C -2.554 173.519 176.000 0.121 0.000 0.845 202 Q CA -1.337 54.511 55.803 0.075 0.000 0.942 202 Q CB 1.858 30.640 28.738 0.074 0.000 1.454 202 Q HN 0.313 nan 8.270 nan 0.000 0.392 203 P HA 0.143 nan 4.420 nan 0.000 0.273 203 P C -0.526 176.824 177.300 0.085 0.000 1.250 203 P CA -0.116 62.991 63.100 0.013 0.000 0.793 203 P CB 0.809 32.451 31.700 -0.095 0.000 1.011 204 W N -0.859 120.374 121.300 -0.111 0.000 3.047 204 W HA 0.544 5.235 4.660 0.052 0.000 0.341 204 W C -1.227 175.171 176.519 -0.202 0.000 1.225 204 W CA -0.885 56.372 57.345 -0.147 0.000 1.150 204 W CB 0.603 29.962 29.460 -0.170 0.000 1.470 204 W HN 0.459 nan 8.180 nan 0.000 0.578 205 T N -2.602 112.010 114.554 0.096 0.000 2.926 205 T HA 0.471 4.856 4.350 0.057 0.000 0.289 205 T C 0.158 174.868 174.700 0.017 0.000 1.054 205 T CA -0.535 61.531 62.100 -0.057 0.000 1.015 205 T CB 1.845 70.712 68.868 -0.002 0.000 1.167 205 T HN 0.260 nan 8.240 nan 0.000 0.526 206 F N 0.409 120.307 119.950 -0.086 0.000 2.325 206 F HA 0.049 4.612 4.527 0.061 0.000 0.299 206 F C 2.170 177.852 175.800 -0.197 0.000 1.090 206 F CA 0.728 58.575 58.000 -0.256 0.000 1.392 206 F CB -0.364 38.076 39.000 -0.933 0.000 1.053 206 F HN 0.541 nan 8.300 nan 0.000 0.521 207 D N 0.291 120.734 120.400 0.072 0.000 2.104 207 D HA -0.215 4.459 4.640 0.057 0.000 0.194 207 D C 2.176 178.522 176.300 0.076 0.000 0.994 207 D CA 1.317 55.388 54.000 0.119 0.000 0.830 207 D CB -0.336 40.531 40.800 0.112 0.000 0.959 207 D HN 0.354 nan 8.370 nan 0.000 0.452 208 E N -0.219 120.017 120.200 0.060 0.000 2.077 208 E HA -0.174 4.210 4.350 0.057 0.000 0.193 208 E C 2.112 178.705 176.600 -0.013 0.000 0.989 208 E CA 0.433 56.855 56.400 0.036 0.000 0.800 208 E CB -0.095 29.644 29.700 0.064 0.000 0.746 208 E HN 0.074 nan 8.360 nan 0.000 0.452 209 L N 0.959 122.160 121.223 -0.038 0.000 2.042 209 L HA -0.142 4.233 4.340 0.057 0.000 0.210 209 L C 2.201 179.045 176.870 -0.043 0.000 1.076 209 L CA 2.298 57.051 54.840 -0.146 0.000 0.749 209 L CB -0.847 41.081 42.059 -0.217 0.000 0.893 209 L HN 0.171 nan 8.230 nan 0.000 0.432 210 A N -1.113 121.728 122.820 0.034 0.000 1.930 210 A HA -0.234 4.120 4.320 0.057 0.000 0.217 210 A C 2.246 179.849 177.584 0.032 0.000 1.175 210 A CA 1.491 53.564 52.037 0.060 0.000 0.627 210 A CB -0.604 18.464 19.000 0.114 0.000 0.815 210 A HN 0.603 nan 8.150 nan 0.000 0.443 211 Q N 0.335 120.148 119.800 0.023 0.000 2.079 211 Q HA -0.094 4.280 4.340 0.057 0.000 0.200 211 Q C 1.698 177.694 176.000 -0.007 0.000 0.974 211 Q CA 1.969 57.779 55.803 0.012 0.000 0.840 211 Q CB -0.500 28.245 28.738 0.013 0.000 0.898 211 Q HN 0.664 nan 8.270 nan 0.000 0.430 212 I N -0.054 120.500 120.570 -0.028 0.000 2.142 212 I HA -0.292 3.913 4.170 0.057 0.000 0.240 212 I C 2.264 178.359 176.117 -0.037 0.000 1.078 212 I CA 1.050 62.322 61.300 -0.047 0.000 1.343 212 I CB -0.397 37.547 38.000 -0.095 0.000 1.046 212 I HN 0.257 nan 8.210 nan 0.000 0.405 213 L N 0.153 121.357 121.223 -0.031 0.000 2.021 213 L HA -0.295 4.079 4.340 0.057 0.000 0.215 213 L C 2.756 179.626 176.870 -0.001 0.000 1.074 213 L CA 1.624 56.457 54.840 -0.011 0.000 0.760 213 L CB -0.477 41.588 42.059 0.010 0.000 0.889 213 L HN 0.253 nan 8.230 nan 0.000 0.433 214 S N -0.679 115.024 115.700 0.005 0.000 2.370 214 S HA -0.227 4.277 4.470 0.057 0.000 0.226 214 S C 1.773 176.375 174.600 0.002 0.000 1.033 214 S CA 1.447 59.652 58.200 0.008 0.000 1.011 214 S CB -0.213 62.995 63.200 0.012 0.000 0.852 214 S HN 0.450 nan 8.310 nan 0.000 0.457 215 E N 0.297 120.495 120.200 -0.004 0.000 2.077 215 E HA -0.100 4.284 4.350 0.057 0.000 0.193 215 E C 2.119 178.714 176.600 -0.007 0.000 0.989 215 E CA 1.183 57.579 56.400 -0.006 0.000 0.800 215 E CB -0.122 29.572 29.700 -0.011 0.000 0.746 215 E HN 0.259 nan 8.360 nan 0.000 0.452 216 V N 1.039 120.946 119.914 -0.011 0.000 2.283 216 V HA -0.228 3.926 4.120 0.057 0.000 0.243 216 V C 2.460 178.551 176.094 -0.005 0.000 1.039 216 V CA 1.967 64.260 62.300 -0.011 0.000 1.016 216 V CB -0.456 31.356 31.823 -0.018 0.000 0.650 216 V HN 0.360 nan 8.190 nan 0.000 0.449 217 S N 0.057 115.756 115.700 -0.001 0.000 2.436 217 S HA 0.115 4.620 4.470 0.057 0.000 0.228 217 S C 1.807 176.410 174.600 0.005 0.000 1.014 217 S CA 1.133 59.335 58.200 0.004 0.000 0.950 217 S CB 0.203 63.409 63.200 0.009 0.000 0.784 217 S HN 1.269 nan 8.310 nan 0.000 0.504 218 G N 0.919 109.722 108.800 0.004 0.000 2.179 218 G HA2 -0.313 3.681 3.960 0.057 0.000 0.260 218 G HA3 -0.313 3.681 3.960 0.057 0.000 0.260 218 G C -0.070 174.834 174.900 0.007 0.000 0.977 218 G CA 0.536 45.639 45.100 0.004 0.000 0.641 218 G HN 0.890 nan 8.290 nan 0.000 0.533 219 K N 0.508 120.914 120.400 0.009 0.000 2.221 219 K HA 0.593 4.947 4.320 0.057 0.000 0.258 219 K C 0.169 176.778 176.600 0.015 0.000 0.944 219 K CA -1.029 55.266 56.287 0.012 0.000 0.823 219 K CB 0.851 33.359 32.500 0.015 0.000 1.113 219 K HN -0.088 nan 8.250 nan 0.000 0.431 220 K N 3.701 124.110 120.400 0.015 0.000 2.378 220 K HA 0.168 4.522 4.320 0.057 0.000 0.288 220 K C -1.257 175.356 176.600 0.022 0.000 1.057 220 K CA -0.163 56.134 56.287 0.017 0.000 0.971 220 K CB 0.669 33.177 32.500 0.014 0.000 0.975 220 K HN 0.446 nan 8.250 nan 0.000 0.475 221 V N 4.849 124.779 119.914 0.027 0.000 2.656 221 V HA 0.365 4.519 4.120 0.057 0.000 0.307 221 V C -0.213 175.908 176.094 0.045 0.000 1.051 221 V CA -1.065 61.257 62.300 0.037 0.000 0.893 221 V CB 1.897 33.747 31.823 0.045 0.000 0.999 221 V HN 0.549 nan 8.190 nan 0.000 0.426 222 V N 0.615 120.557 119.914 0.046 0.000 2.769 222 V HA 0.572 4.727 4.120 0.057 0.000 0.312 222 V C 0.040 176.195 176.094 0.102 0.000 1.058 222 V CA -0.771 61.565 62.300 0.059 0.000 0.952 222 V CB 1.676 33.513 31.823 0.023 0.000 1.019 222 V HN 0.966 nan 8.190 nan 0.000 0.445 223 H N 2.740 121.822 119.070 0.018 0.000 2.899 223 H HA 0.229 4.820 4.556 0.059 0.000 0.303 223 H C -0.275 175.023 175.328 -0.051 0.000 1.042 223 H CA 0.012 56.062 56.048 0.003 0.000 1.479 223 H CB 0.927 30.723 29.762 0.056 0.000 1.493 223 H HN 0.877 nan 8.280 nan 0.000 0.534 224 Q N 7.875 127.463 119.800 -0.354 0.000 2.509 224 Q HA 0.289 4.664 4.340 0.057 0.000 0.230 224 Q C -2.646 172.958 176.000 -0.659 0.000 1.089 224 Q CA -2.144 53.403 55.803 -0.428 0.000 0.901 224 Q CB 0.949 29.523 28.738 -0.274 0.000 1.208 224 Q HN 0.494 nan 8.270 nan 0.000 0.529 225 P HA 0.104 nan 4.420 nan 0.000 0.285 225 P C -0.863 176.246 177.300 -0.318 0.000 1.259 225 P CA -0.225 62.520 63.100 -0.592 0.000 0.794 225 P CB 1.289 32.744 31.700 -0.408 0.000 0.940 226 V N -0.120 119.642 119.914 -0.253 0.000 3.156 226 V HA 0.805 4.959 4.120 0.057 0.000 0.311 226 V C 0.166 176.207 176.094 -0.088 0.000 1.208 226 V CA -1.069 61.133 62.300 -0.163 0.000 1.063 226 V CB 1.260 32.975 31.823 -0.179 0.000 1.098 226 V HN 0.590 nan 8.190 nan 0.000 0.452 227 S N -0.320 115.359 115.700 -0.035 0.000 2.624 227 S HA 0.354 4.858 4.470 0.057 0.000 0.263 227 S C 0.774 175.423 174.600 0.081 0.000 1.287 227 S CA 0.370 58.593 58.200 0.037 0.000 0.990 227 S CB 0.456 63.688 63.200 0.053 0.000 0.950 227 S HN 1.068 nan 8.310 nan 0.000 0.561 228 F N 1.367 121.315 119.950 -0.003 0.000 2.091 228 F HA -0.132 4.429 4.527 0.056 0.000 0.299 228 F C 2.446 178.259 175.800 0.023 0.000 1.103 228 F CA 2.214 60.225 58.000 0.018 0.000 1.228 228 F CB -0.225 38.785 39.000 0.017 0.000 0.984 228 F HN 0.646 nan 8.300 nan 0.000 0.477 229 E N 0.363 120.701 120.200 0.229 0.000 2.107 229 E HA -0.176 4.208 4.350 0.057 0.000 0.191 229 E C 2.088 178.705 176.600 0.028 0.000 0.982 229 E CA 1.364 57.839 56.400 0.125 0.000 0.809 229 E CB -0.410 29.386 29.700 0.161 0.000 0.756 229 E HN 0.638 nan 8.360 nan 0.000 0.459 230 E N 0.793 121.008 120.200 0.026 0.000 2.110 230 E HA -0.208 4.176 4.350 0.057 0.000 0.193 230 E C 1.999 178.608 176.600 0.014 0.000 0.988 230 E CA 1.113 57.522 56.400 0.014 0.000 0.804 230 E CB 0.009 29.703 29.700 -0.010 0.000 0.745 230 E HN 0.095 nan 8.360 nan 0.000 0.458 231 E N 1.765 121.938 120.200 -0.044 0.000 2.007 231 E HA -0.225 4.160 4.350 0.057 0.000 0.194 231 E C 1.889 178.489 176.600 -0.000 0.000 0.999 231 E CA 1.597 57.978 56.400 -0.031 0.000 0.811 231 E CB -0.084 29.560 29.700 -0.094 0.000 0.762 231 E HN 0.044 nan 8.360 nan 0.000 0.450 232 K N -0.275 120.029 120.400 -0.161 0.000 2.127 232 K HA -0.236 4.118 4.320 0.057 0.000 0.208 232 K C 1.842 178.417 176.600 -0.041 0.000 1.047 232 K CA 1.786 57.981 56.287 -0.154 0.000 0.927 232 K CB -0.154 32.191 32.500 -0.258 0.000 0.716 232 K HN 0.092 nan 8.250 nan 0.000 0.450 233 N N 0.190 118.890 118.700 0.001 0.000 2.080 233 N HA -0.149 4.625 4.740 0.057 0.000 0.189 233 N C 1.454 176.994 175.510 0.049 0.000 1.036 233 N CA 1.163 54.230 53.050 0.028 0.000 0.846 233 N CB -0.575 37.938 38.487 0.042 0.000 1.015 233 N HN 0.133 nan 8.380 nan 0.000 0.423 234 F N 1.756 121.679 119.950 -0.044 0.000 2.045 234 F HA -0.230 4.331 4.527 0.057 0.000 0.297 234 F C 1.996 177.780 175.800 -0.027 0.000 1.114 234 F CA 1.509 59.489 58.000 -0.035 0.000 1.207 234 F CB -0.569 38.405 39.000 -0.043 0.000 0.964 234 F HN 0.004 nan 8.300 nan 0.000 0.486 235 L N -0.943 120.283 121.223 0.006 0.000 1.994 235 L HA -0.243 4.132 4.340 0.057 0.000 0.208 235 L C 2.427 179.235 176.870 -0.104 0.000 1.071 235 L CA 1.315 56.113 54.840 -0.070 0.000 0.745 235 L CB -1.024 41.031 42.059 -0.007 0.000 0.892 235 L HN 0.030 nan 8.230 nan 0.000 0.431 236 V N 1.220 121.095 119.914 -0.065 0.000 2.332 236 V HA -0.285 3.870 4.120 0.057 0.000 0.248 236 V C 2.162 178.213 176.094 -0.072 0.000 1.055 236 V CA 2.175 64.447 62.300 -0.047 0.000 1.038 236 V CB -0.857 30.951 31.823 -0.024 0.000 0.651 236 V HN 0.703 nan 8.190 nan 0.000 0.450 237 N N 1.040 119.676 118.700 -0.107 0.000 2.515 237 N HA 0.021 4.795 4.740 0.057 0.000 0.185 237 N C 1.048 176.454 175.510 -0.173 0.000 1.109 237 N CA 1.304 54.283 53.050 -0.118 0.000 0.903 237 N CB -0.089 38.348 38.487 -0.082 0.000 0.969 237 N HN 0.392 nan 8.380 nan 0.000 0.450 238 A N -0.775 121.900 122.820 -0.242 0.000 2.379 238 A HA 0.588 4.942 4.320 0.057 0.000 0.236 238 A C 1.311 178.822 177.584 -0.122 0.000 1.272 238 A CA 0.025 51.918 52.037 -0.241 0.000 0.886 238 A CB -0.709 18.049 19.000 -0.403 0.000 0.962 238 A HN 0.594 nan 8.150 nan 0.000 0.504 239 G N -1.084 107.668 108.800 -0.080 0.000 2.142 239 G HA2 -0.154 3.841 3.960 0.057 0.000 0.225 239 G HA3 -0.154 3.841 3.960 0.057 0.000 0.225 239 G C -0.067 174.836 174.900 0.005 0.000 1.015 239 G CA 0.035 45.116 45.100 -0.032 0.000 0.716 239 G HN 0.805 nan 8.290 nan 0.000 0.508 240 V N 1.372 121.292 119.914 0.011 0.000 2.348 240 V HA 0.393 4.547 4.120 0.057 0.000 0.270 240 V C -1.477 174.670 176.094 0.089 0.000 1.037 240 V CA -1.662 60.689 62.300 0.086 0.000 0.872 240 V CB 1.414 33.284 31.823 0.078 0.000 1.002 240 V HN 0.150 nan 8.190 nan 0.000 0.464 241 P HA 0.056 nan 4.420 nan 0.000 0.265 241 P C 0.867 178.230 177.300 0.106 0.000 1.193 241 P CA 0.046 63.206 63.100 0.100 0.000 0.765 241 P CB 0.843 32.608 31.700 0.108 0.000 0.823 242 E N 6.835 127.073 120.200 0.062 0.000 2.095 242 E HA -0.234 4.150 4.350 0.057 0.000 0.212 242 E C -0.705 175.915 176.600 0.033 0.000 1.044 242 E CA 2.708 59.131 56.400 0.038 0.000 0.857 242 E CB -1.785 27.935 29.700 0.032 0.000 0.764 242 E HN 0.425 nan 8.360 nan 0.000 0.462 243 P HA -0.147 nan 4.420 nan 0.000 0.216 243 P C 1.464 178.735 177.300 -0.048 0.000 1.150 243 P CA 1.213 64.309 63.100 -0.007 0.000 0.837 243 P CB -0.254 31.457 31.700 0.018 0.000 0.786 244 F N 1.309 121.184 119.950 -0.126 0.000 2.187 244 F HA 0.109 4.670 4.527 0.056 0.000 0.295 244 F C 2.398 178.157 175.800 -0.067 0.000 1.091 244 F CA 0.894 58.823 58.000 -0.119 0.000 1.308 244 F CB -1.075 37.944 39.000 0.032 0.000 1.030 244 F HN -0.105 nan 8.300 nan 0.000 0.487 245 A N 0.282 123.040 122.820 -0.103 0.000 1.892 245 A HA -0.234 4.121 4.320 0.057 0.000 0.218 245 A C 2.268 179.724 177.584 -0.212 0.000 1.188 245 A CA 1.980 53.909 52.037 -0.180 0.000 0.631 245 A CB -0.948 18.002 19.000 -0.082 0.000 0.822 245 A HN 0.421 nan 8.150 nan 0.000 0.447 246 E N -0.282 119.832 120.200 -0.144 0.000 2.058 246 E HA -0.172 4.212 4.350 0.057 0.000 0.194 246 E C 2.083 178.617 176.600 -0.109 0.000 0.997 246 E CA 1.123 57.459 56.400 -0.106 0.000 0.801 246 E CB -0.315 29.377 29.700 -0.014 0.000 0.746 246 E HN 0.563 nan 8.360 nan 0.000 0.450 247 I N 1.005 121.476 120.570 -0.166 0.000 2.163 247 I HA -0.249 3.955 4.170 0.057 0.000 0.243 247 I C 2.302 178.298 176.117 -0.201 0.000 1.085 247 I CA 1.381 62.575 61.300 -0.176 0.000 1.347 247 I CB -1.446 36.431 38.000 -0.204 0.000 1.044 247 I HN 0.105 nan 8.210 nan 0.000 0.408 248 T N 1.216 115.580 114.554 -0.317 0.000 2.701 248 T HA -0.067 4.317 4.350 0.057 0.000 0.263 248 T C 2.072 176.628 174.700 -0.241 0.000 1.040 248 T CA 1.481 63.397 62.100 -0.308 0.000 1.147 248 T CB -0.349 68.251 68.868 -0.447 0.000 0.865 248 T HN 0.446 nan 8.240 nan 0.000 0.426 249 A N 1.489 124.193 122.820 -0.193 0.000 1.948 249 A HA 0.049 4.404 4.320 0.057 0.000 0.220 249 A C 2.583 180.200 177.584 0.054 0.000 1.177 249 A CA 1.967 53.893 52.037 -0.186 0.000 0.636 249 A CB -1.027 17.495 19.000 -0.796 0.000 0.815 249 A HN 0.522 nan 8.150 nan 0.000 0.449 250 A N -0.529 122.366 122.820 0.125 0.000 1.968 250 A HA 0.037 4.391 4.320 0.057 0.000 0.217 250 A C 2.097 179.739 177.584 0.097 0.000 1.169 250 A CA 1.279 53.462 52.037 0.243 0.000 0.638 250 A CB -0.463 18.638 19.000 0.169 0.000 0.812 250 A HN 0.494 nan 8.150 nan 0.000 0.446 251 I N -1.758 118.798 120.570 -0.023 0.000 2.252 251 I HA -0.231 3.973 4.170 0.057 0.000 0.245 251 I C 2.243 178.404 176.117 0.072 0.000 1.102 251 I CA 1.185 62.448 61.300 -0.061 0.000 1.385 251 I CB -0.289 37.560 38.000 -0.251 0.000 1.064 251 I HN 0.360 nan 8.210 nan 0.000 0.414 252 Y N 0.549 120.927 120.300 0.130 0.000 2.242 252 Y HA -0.278 4.305 4.550 0.055 0.000 0.291 252 Y C 2.268 178.214 175.900 0.077 0.000 1.137 252 Y CA 1.477 59.634 58.100 0.094 0.000 1.181 252 Y CB -0.888 37.583 38.460 0.020 0.000 0.989 252 Y HN 0.283 nan 8.280 nan 0.000 0.527 253 D N -0.481 120.088 120.400 0.282 0.000 2.117 253 D HA -0.164 4.511 4.640 0.057 0.000 0.197 253 D C 2.239 178.622 176.300 0.138 0.000 0.987 253 D CA 1.336 55.470 54.000 0.223 0.000 0.829 253 D CB -0.122 40.857 40.800 0.298 0.000 0.961 253 D HN 0.208 nan 8.370 nan 0.000 0.460 254 A N 0.249 123.142 122.820 0.122 0.000 1.877 254 A HA -0.115 4.239 4.320 0.057 0.000 0.216 254 A C 2.374 180.004 177.584 0.077 0.000 1.186 254 A CA 1.266 53.351 52.037 0.081 0.000 0.620 254 A CB -0.915 18.126 19.000 0.069 0.000 0.822 254 A HN 0.386 nan 8.150 nan 0.000 0.443 255 I N 0.911 121.544 120.570 0.105 0.000 2.145 255 I HA -0.336 3.868 4.170 0.057 0.000 0.244 255 I C 2.865 179.012 176.117 0.051 0.000 1.075 255 I CA 1.863 63.209 61.300 0.077 0.000 1.332 255 I CB -0.335 37.745 38.000 0.133 0.000 1.033 255 I HN 0.538 nan 8.210 nan 0.000 0.410 256 S N 0.532 116.277 115.700 0.074 0.000 2.442 256 S HA -0.179 4.325 4.470 0.057 0.000 0.236 256 S C 1.643 176.259 174.600 0.027 0.000 1.007 256 S CA 1.005 59.235 58.200 0.050 0.000 0.965 256 S CB -0.337 62.898 63.200 0.060 0.000 0.773 256 S HN 0.461 nan 8.310 nan 0.000 0.504 257 K N 0.487 120.902 120.400 0.026 0.000 2.437 257 K HA 0.377 4.731 4.320 0.057 0.000 0.205 257 K C 0.953 177.548 176.600 -0.007 0.000 1.026 257 K CA 0.295 56.587 56.287 0.009 0.000 1.153 257 K CB 0.302 32.809 32.500 0.013 0.000 0.863 257 K HN 0.486 nan 8.250 nan 0.000 0.502 258 G N 1.874 110.664 108.800 -0.017 0.000 2.141 258 G HA2 -0.321 3.673 3.960 0.057 0.000 0.231 258 G HA3 -0.321 3.673 3.960 0.057 0.000 0.231 258 G C 0.696 175.563 174.900 -0.054 0.000 0.984 258 G CA 0.496 45.568 45.100 -0.047 0.000 0.660 258 G HN 0.425 nan 8.290 nan 0.000 0.525 259 E N 0.475 120.666 120.200 -0.016 0.000 2.171 259 E HA 0.143 4.527 4.350 0.057 0.000 0.197 259 E C 2.134 178.725 176.600 -0.015 0.000 0.997 259 E CA 2.270 58.676 56.400 0.010 0.000 0.810 259 E CB -0.297 29.445 29.700 0.069 0.000 0.738 259 E HN 1.174 nan 8.360 nan 0.000 0.467 260 A N -0.238 122.554 122.820 -0.045 0.000 2.713 260 A HA 0.270 4.624 4.320 0.057 0.000 0.296 260 A C 1.214 178.712 177.584 -0.143 0.000 1.255 260 A CA 0.277 52.271 52.037 -0.072 0.000 0.955 260 A CB -0.050 18.911 19.000 -0.064 0.000 1.149 260 A HN 0.234 nan 8.150 nan 0.000 0.538 261 S N -1.011 114.589 115.700 -0.166 0.000 2.524 261 S HA 0.238 4.742 4.470 0.057 0.000 0.215 261 S C 0.562 175.034 174.600 -0.214 0.000 0.986 261 S CA -0.153 57.941 58.200 -0.177 0.000 0.911 261 S CB 0.057 63.170 63.200 -0.145 0.000 0.805 261 S HN 0.413 nan 8.310 nan 0.000 0.501 262 K N 2.210 122.411 120.400 -0.333 0.000 2.118 262 K HA 0.504 4.859 4.320 0.057 0.000 0.267 262 K C -0.136 176.283 176.600 -0.302 0.000 0.991 262 K CA -0.198 55.796 56.287 -0.489 0.000 0.916 262 K CB 1.472 33.308 32.500 -1.106 0.000 1.041 262 K HN 0.434 nan 8.250 nan 0.000 0.455 263 T N -2.467 112.008 114.554 -0.132 0.000 2.907 263 T HA 0.600 4.984 4.350 0.057 0.000 0.290 263 T C -0.557 174.257 174.700 0.191 0.000 1.066 263 T CA -0.819 61.320 62.100 0.065 0.000 1.012 263 T CB 1.856 70.738 68.868 0.023 0.000 1.184 263 T HN 0.449 nan 8.240 nan 0.000 0.522 264 S N -1.000 114.809 115.700 0.181 0.000 2.565 264 S HA 0.449 4.954 4.470 0.057 0.000 0.269 264 S C -1.039 173.620 174.600 0.098 0.000 1.153 264 S CA -0.637 57.661 58.200 0.162 0.000 0.835 264 S CB 1.741 65.048 63.200 0.178 0.000 1.122 264 S HN 0.695 nan 8.310 nan 0.000 0.462 265 D N 1.403 121.851 120.400 0.080 0.000 2.349 265 D HA 0.153 4.827 4.640 0.057 0.000 0.214 265 D C 0.630 176.959 176.300 0.048 0.000 1.063 265 D CA 0.172 54.205 54.000 0.055 0.000 0.847 265 D CB 0.142 40.970 40.800 0.047 0.000 0.933 265 D HN 0.487 nan 8.370 nan 0.000 0.513 266 D N 0.553 120.994 120.400 0.068 0.000 2.116 266 D HA -0.160 4.515 4.640 0.057 0.000 0.193 266 D C 2.056 178.340 176.300 -0.026 0.000 0.998 266 D CA 0.591 54.634 54.000 0.071 0.000 0.836 266 D CB -0.050 40.846 40.800 0.160 0.000 0.951 266 D HN 0.190 nan 8.370 nan 0.000 0.449 267 L N 0.776 121.986 121.223 -0.022 0.000 2.005 267 L HA -0.149 4.225 4.340 0.057 0.000 0.207 267 L C 2.300 179.137 176.870 -0.055 0.000 1.072 267 L CA 1.763 56.568 54.840 -0.059 0.000 0.744 267 L CB -0.791 41.256 42.059 -0.020 0.000 0.895 267 L HN 0.007 nan 8.230 nan 0.000 0.433 268 Q N -0.480 119.309 119.800 -0.019 0.000 2.152 268 Q HA -0.281 4.093 4.340 0.057 0.000 0.206 268 Q C 2.120 178.105 176.000 -0.025 0.000 0.985 268 Q CA 2.054 57.848 55.803 -0.015 0.000 0.863 268 Q CB -0.060 28.681 28.738 0.005 0.000 0.904 268 Q HN 0.535 nan 8.270 nan 0.000 0.422 269 K N -0.255 120.131 120.400 -0.025 0.000 2.211 269 K HA -0.126 4.228 4.320 0.057 0.000 0.203 269 K C 1.919 178.485 176.600 -0.056 0.000 1.050 269 K CA 0.733 57.006 56.287 -0.024 0.000 0.945 269 K CB 0.041 32.541 32.500 0.001 0.000 0.732 269 K HN 0.168 nan 8.250 nan 0.000 0.451 270 L N 0.776 121.934 121.223 -0.109 0.000 2.168 270 L HA 0.050 4.424 4.340 0.057 0.000 0.203 270 L C 1.701 178.495 176.870 -0.127 0.000 1.078 270 L CA 1.323 56.065 54.840 -0.165 0.000 0.780 270 L CB 0.112 41.984 42.059 -0.311 0.000 0.939 270 L HN 0.165 nan 8.230 nan 0.000 0.451 271 I N -4.066 116.440 120.570 -0.107 0.000 4.082 271 I HA 0.569 4.773 4.170 0.057 0.000 0.337 271 I C 0.994 177.077 176.117 -0.057 0.000 1.352 271 I CA 0.226 61.470 61.300 -0.092 0.000 1.097 271 I CB -0.178 37.757 38.000 -0.108 0.000 1.048 271 I HN 0.233 nan 8.210 nan 0.000 0.393 272 G N 1.762 110.537 108.800 -0.042 0.000 2.568 272 G HA2 -0.217 3.777 3.960 0.057 0.000 0.222 272 G HA3 -0.217 3.777 3.960 0.057 0.000 0.222 272 G C -0.307 174.583 174.900 -0.017 0.000 1.321 272 G CA -0.194 44.892 45.100 -0.024 0.000 0.893 272 G HN 0.510 nan 8.290 nan 0.000 0.569 273 S N 0.025 115.719 115.700 -0.009 0.000 2.563 273 S HA 0.453 4.957 4.470 0.057 0.000 0.284 273 S C 0.809 175.409 174.600 -0.000 0.000 1.331 273 S CA 0.035 58.234 58.200 -0.002 0.000 1.047 273 S CB 0.624 63.824 63.200 0.000 0.000 0.859 273 S HN 0.693 nan 8.310 nan 0.000 0.514 274 L N 1.599 122.827 121.223 0.008 0.000 2.375 274 L HA 0.373 4.747 4.340 0.057 0.000 0.268 274 L C 0.603 177.483 176.870 0.016 0.000 1.058 274 L CA -0.834 54.015 54.840 0.015 0.000 0.803 274 L CB 0.551 42.629 42.059 0.031 0.000 1.212 274 L HN 0.513 nan 8.230 nan 0.000 0.451 275 T N 1.951 116.516 114.554 0.018 0.000 2.779 275 T HA 0.233 4.617 4.350 0.057 0.000 0.296 275 T C -2.216 172.486 174.700 0.005 0.000 0.938 275 T CA -0.801 61.305 62.100 0.010 0.000 1.119 275 T CB 0.593 69.468 68.868 0.012 0.000 0.891 275 T HN 0.318 nan 8.240 nan 0.000 0.526 276 P HA 0.134 nan 4.420 nan 0.000 0.272 276 P C 0.879 178.146 177.300 -0.055 0.000 1.223 276 P CA -0.619 62.468 63.100 -0.021 0.000 0.784 276 P CB 0.537 32.224 31.700 -0.021 0.000 0.923 277 L N 3.146 124.308 121.223 -0.101 0.000 2.083 277 L HA -0.146 4.228 4.340 0.057 0.000 0.209 277 L C 2.133 178.902 176.870 -0.167 0.000 1.083 277 L CA 1.924 56.643 54.840 -0.202 0.000 0.752 277 L CB -0.853 40.978 42.059 -0.380 0.000 0.899 277 L HN 0.315 nan 8.230 nan 0.000 0.433 278 K N -0.464 119.864 120.400 -0.119 0.000 2.063 278 K HA -0.275 4.079 4.320 0.057 0.000 0.208 278 K C 2.155 178.716 176.600 -0.065 0.000 1.048 278 K CA 1.911 58.145 56.287 -0.087 0.000 0.928 278 K CB -0.214 32.250 32.500 -0.060 0.000 0.713 278 K HN 0.509 nan 8.250 nan 0.000 0.442 279 E N -0.623 119.545 120.200 -0.052 0.000 2.153 279 E HA -0.150 4.234 4.350 0.057 0.000 0.194 279 E C 1.309 177.888 176.600 -0.035 0.000 0.988 279 E CA 1.461 57.841 56.400 -0.035 0.000 0.811 279 E CB 0.156 29.842 29.700 -0.024 0.000 0.746 279 E HN 0.327 nan 8.360 nan 0.000 0.466 280 T N -0.077 114.447 114.554 -0.050 0.000 2.896 280 T HA -0.043 4.341 4.350 0.057 0.000 0.263 280 T C 1.870 176.542 174.700 -0.047 0.000 1.050 280 T CA 0.726 62.801 62.100 -0.042 0.000 1.140 280 T CB 0.089 68.928 68.868 -0.048 0.000 0.877 280 T HN 0.005 nan 8.240 nan 0.000 0.457 281 V N 2.987 122.858 119.914 -0.073 0.000 2.295 281 V HA -0.218 3.936 4.120 0.057 0.000 0.246 281 V C 2.583 178.656 176.094 -0.034 0.000 1.049 281 V CA 1.867 64.130 62.300 -0.063 0.000 1.024 281 V CB -0.604 31.167 31.823 -0.087 0.000 0.648 281 V HN 0.630 nan 8.190 nan 0.000 0.447 282 K N 0.121 120.502 120.400 -0.032 0.000 2.057 282 K HA -0.245 4.110 4.320 0.057 0.000 0.207 282 K C 2.043 178.635 176.600 -0.013 0.000 1.049 282 K CA 1.808 58.083 56.287 -0.020 0.000 0.931 282 K CB -0.457 32.031 32.500 -0.019 0.000 0.714 282 K HN 0.454 nan 8.250 nan 0.000 0.440 283 Q N 0.803 120.595 119.800 -0.014 0.000 2.061 283 Q HA -0.155 4.220 4.340 0.057 0.000 0.204 283 Q C 2.448 178.446 176.000 -0.004 0.000 0.984 283 Q CA 1.773 57.571 55.803 -0.008 0.000 0.846 283 Q CB -0.382 28.352 28.738 -0.007 0.000 0.902 283 Q HN 0.555 nan 8.270 nan 0.000 0.421 284 A N 0.498 123.316 122.820 -0.003 0.000 1.948 284 A HA -0.149 4.205 4.320 0.057 0.000 0.220 284 A C 1.065 178.653 177.584 0.006 0.000 1.177 284 A CA 1.025 53.065 52.037 0.005 0.000 0.636 284 A CB -0.298 18.707 19.000 0.009 0.000 0.815 284 A HN 0.140 nan 8.150 nan 0.000 0.449 285 L N 0.000 121.224 121.223 0.002 0.000 2.949 285 L HA 0.000 4.374 4.340 0.057 0.000 0.249 285 L CA 0.000 54.842 54.840 0.004 0.000 0.813 285 L CB 0.000 42.061 42.059 0.003 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502