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 1xqr_1_B DATA FIRST_RESID 84 DATA SEQUENCE RGQRGEVEQX KSCLRVLSQP XPPTAGEAEQ AADQQEREGA LELLADLCEN DATA SEQUENCE XDNAADFCQL SGXHLLVGRY LEAGAAGLRW RAAQLIGTCS QNVAAIQEQV DATA SEQUENCE LGLGALRKLL RLLDRDACDT VRVKALFAIS CLVREQEAGL LQFLRLDGFS DATA SEQUENCE VLXRAXQQQV QKLKVKSAFL LQNLLVGHPE HKGTLCSXGX VQQLVALVRT DATA SEQUENCE EHSPFHEHVL GALCSLVTDF PQGVRECREP ELGLEELLRH RCQLLQQHEE DATA SEQUENCE YQEELEFCEK LLQTCFS 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 84 R HA 0.000 nan 4.340 nan 0.000 0.208 84 R C 0.000 176.312 176.300 0.021 0.000 0.893 84 R CA 0.000 56.112 56.100 0.020 0.000 0.921 84 R CB 0.000 30.314 30.300 0.023 0.000 0.687 85 G N 0.705 109.519 108.800 0.024 0.000 2.572 85 G HA2 0.456 4.415 3.960 -0.001 0.000 0.261 85 G HA3 0.456 4.415 3.960 -0.001 0.000 0.261 85 G C -0.057 174.853 174.900 0.017 0.000 1.197 85 G CA -0.280 44.833 45.100 0.022 0.000 0.870 85 G HN 0.546 nan 8.290 nan 0.000 0.548 86 Q N -0.507 119.302 119.800 0.014 0.000 2.394 86 Q HA 0.360 4.699 4.340 -0.001 0.000 0.248 86 Q C 2.063 178.070 176.000 0.012 0.000 0.992 86 Q CA -0.020 55.790 55.803 0.011 0.000 0.888 86 Q CB 0.455 29.198 28.738 0.009 0.000 1.257 86 Q HN 0.650 nan 8.270 nan 0.000 0.462 87 R N 1.736 122.241 120.500 0.009 0.000 2.113 87 R HA -0.165 4.175 4.340 -0.001 0.000 0.244 87 R C 2.092 178.398 176.300 0.010 0.000 1.142 87 R CA 2.289 58.394 56.100 0.009 0.000 0.953 87 R CB -2.062 28.242 30.300 0.007 0.000 0.860 87 R HN 0.895 nan 8.270 nan 0.000 0.438 88 G N 0.455 109.260 108.800 0.008 0.000 2.421 88 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 88 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 88 G C 1.616 176.522 174.900 0.010 0.000 1.143 88 G CA 0.739 45.844 45.100 0.008 0.000 0.784 88 G HN 0.694 nan 8.290 nan 0.000 0.541 89 E N 0.023 120.230 120.200 0.011 0.000 2.058 89 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 89 E C 2.667 179.281 176.600 0.022 0.000 0.997 89 E CA 1.039 57.448 56.400 0.014 0.000 0.801 89 E CB -0.159 29.549 29.700 0.014 0.000 0.746 89 E HN 0.274 nan 8.360 nan 0.000 0.450 90 V N 1.827 121.755 119.914 0.023 0.000 2.407 90 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 90 V C 2.162 178.271 176.094 0.025 0.000 1.055 90 V CA 1.635 63.952 62.300 0.028 0.000 1.049 90 V CB -0.370 31.466 31.823 0.022 0.000 0.662 90 V HN 0.225 nan 8.190 nan 0.000 0.455 91 E N 0.050 120.260 120.200 0.017 0.000 2.072 91 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 91 E C 1.525 178.134 176.600 0.015 0.000 0.985 91 E CA 0.418 56.826 56.400 0.014 0.000 0.801 91 E CB -0.195 29.511 29.700 0.009 0.000 0.750 91 E HN 0.775 nan 8.360 nan 0.000 0.452 95 S N 1.313 117.023 115.700 0.018 0.000 2.368 95 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 95 S C 1.945 176.553 174.600 0.013 0.000 1.030 95 S CA 1.467 59.675 58.200 0.012 0.000 0.999 95 S CB -0.304 62.901 63.200 0.008 0.000 0.844 95 S HN 0.353 nan 8.310 nan 0.000 0.459 96 C N 1.391 120.702 119.300 0.019 0.000 2.432 96 C HA 0.015 4.474 4.460 -0.001 0.000 0.277 96 C C 2.524 177.529 174.990 0.024 0.000 1.249 96 C CA 0.476 59.504 59.018 0.015 0.000 1.725 96 C CB -1.486 26.266 27.740 0.020 0.000 2.028 96 C HN 0.526 nan 8.230 nan 0.000 0.477 97 L N 0.042 121.292 121.223 0.045 0.000 2.083 97 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 97 L C 2.857 179.740 176.870 0.021 0.000 1.083 97 L CA 1.421 56.283 54.840 0.036 0.000 0.752 97 L CB -0.530 41.539 42.059 0.017 0.000 0.899 97 L HN 0.351 nan 8.230 nan 0.000 0.433 98 R N -0.895 119.615 120.500 0.017 0.000 2.081 98 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 98 R C 2.243 178.556 176.300 0.023 0.000 1.131 98 R CA 1.274 57.383 56.100 0.016 0.000 0.960 98 R CB -0.472 29.834 30.300 0.010 0.000 0.856 98 R HN 0.145 nan 8.270 nan 0.000 0.436 99 V N 1.271 121.197 119.914 0.019 0.000 2.295 99 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 99 V C 2.147 178.267 176.094 0.045 0.000 1.049 99 V CA 1.685 63.998 62.300 0.022 0.000 1.024 99 V CB -0.308 31.518 31.823 0.006 0.000 0.648 99 V HN 0.297 nan 8.190 nan 0.000 0.447 100 L N -0.737 120.508 121.223 0.037 0.000 2.291 100 L HA -0.082 4.258 4.340 -0.001 0.000 0.214 100 L C 2.489 179.482 176.870 0.204 0.000 1.120 100 L CA 1.195 56.087 54.840 0.086 0.000 0.799 100 L CB -0.443 41.559 42.059 -0.095 0.000 0.925 100 L HN 0.249 nan 8.230 nan 0.000 0.446 101 S N -1.319 114.449 115.700 0.112 0.000 2.461 101 S HA -0.010 4.459 4.470 -0.001 0.000 0.228 101 S C 0.970 175.611 174.600 0.068 0.000 1.005 101 S CA 0.184 58.439 58.200 0.091 0.000 0.942 101 S CB 0.022 63.249 63.200 0.045 0.000 0.776 101 S HN 0.270 nan 8.310 nan 0.000 0.514 102 Q N 2.350 122.189 119.800 0.064 0.000 2.395 102 Q HA 0.220 4.559 4.340 -0.001 0.000 0.271 102 Q C -2.009 174.012 176.000 0.036 0.000 1.026 102 Q CA -1.307 54.522 55.803 0.042 0.000 0.900 102 Q CB -0.466 28.294 28.738 0.037 0.000 1.266 102 Q HN 0.306 nan 8.270 nan 0.000 0.430 106 P HA 0.028 nan 4.420 nan 0.000 0.212 106 P C -0.089 177.209 177.300 -0.004 0.000 1.180 106 P CA 1.108 64.205 63.100 -0.005 0.000 0.902 106 P CB 0.214 31.911 31.700 -0.005 0.000 0.778 107 T N 0.779 115.331 114.554 -0.002 0.000 3.042 107 T HA 0.681 5.031 4.350 -0.001 0.000 0.356 107 T C -0.458 174.242 174.700 -0.000 0.000 1.233 107 T CA -0.425 61.675 62.100 -0.001 0.000 1.038 107 T CB 0.407 69.274 68.868 -0.001 0.000 1.089 107 T HN 0.150 nan 8.240 nan 0.000 0.531 108 A N 2.340 125.160 122.820 0.000 0.000 2.355 108 A HA 0.897 5.216 4.320 -0.001 0.000 0.317 108 A C 0.666 178.251 177.584 0.002 0.000 1.094 108 A CA -0.790 51.248 52.037 0.002 0.000 0.764 108 A CB 1.092 20.093 19.000 0.002 0.000 1.230 108 A HN 0.776 nan 8.150 nan 0.000 0.448 109 G N -0.063 108.739 108.800 0.003 0.000 2.683 109 G HA2 0.337 4.296 3.960 -0.001 0.000 0.260 109 G HA3 0.337 4.296 3.960 -0.001 0.000 0.260 109 G C 0.507 175.409 174.900 0.004 0.000 1.238 109 G CA 0.009 45.111 45.100 0.003 0.000 0.934 109 G HN 0.832 nan 8.290 nan 0.000 0.534 110 E N -0.166 120.037 120.200 0.005 0.000 2.085 110 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 110 E C 2.852 179.456 176.600 0.006 0.000 0.994 110 E CA 1.175 57.578 56.400 0.006 0.000 0.801 110 E CB -0.128 29.576 29.700 0.006 0.000 0.743 110 E HN 0.481 nan 8.360 nan 0.000 0.453 111 A N 1.228 124.052 122.820 0.006 0.000 1.908 111 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 111 A C 2.246 179.834 177.584 0.006 0.000 1.181 111 A CA 2.319 54.359 52.037 0.006 0.000 0.627 111 A CB -0.934 18.069 19.000 0.005 0.000 0.818 111 A HN 0.386 nan 8.150 nan 0.000 0.445 112 E N -0.941 119.262 120.200 0.005 0.000 2.112 112 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 112 E C 1.954 178.558 176.600 0.007 0.000 0.979 112 E CA 1.546 57.950 56.400 0.005 0.000 0.814 112 E CB -0.663 29.040 29.700 0.005 0.000 0.762 112 E HN 0.667 nan 8.360 nan 0.000 0.460 113 Q N -0.033 119.771 119.800 0.007 0.000 2.084 113 Q HA 0.043 4.382 4.340 -0.001 0.000 0.202 113 Q C 2.319 178.324 176.000 0.009 0.000 0.978 113 Q CA 2.152 57.960 55.803 0.008 0.000 0.844 113 Q CB -0.514 28.228 28.738 0.007 0.000 0.898 113 Q HN 0.559 nan 8.270 nan 0.000 0.426 114 A N 0.047 122.872 122.820 0.009 0.000 1.902 114 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 114 A C 2.258 179.846 177.584 0.008 0.000 1.181 114 A CA 1.858 53.900 52.037 0.009 0.000 0.623 114 A CB -1.150 17.856 19.000 0.010 0.000 0.818 114 A HN 0.485 nan 8.150 nan 0.000 0.443 115 A N 0.051 122.876 122.820 0.007 0.000 1.877 115 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 115 A C 1.825 179.412 177.584 0.006 0.000 1.186 115 A CA 2.160 54.201 52.037 0.005 0.000 0.620 115 A CB -0.849 18.154 19.000 0.005 0.000 0.822 115 A HN 0.618 nan 8.150 nan 0.000 0.443 116 D N -1.128 119.278 120.400 0.009 0.000 2.123 116 D HA -0.256 4.383 4.640 -0.001 0.000 0.196 116 D C 2.109 178.419 176.300 0.016 0.000 0.992 116 D CA 1.727 55.735 54.000 0.013 0.000 0.833 116 D CB -0.159 40.651 40.800 0.016 0.000 0.954 116 D HN 0.622 nan 8.370 nan 0.000 0.455 117 Q N -0.182 119.627 119.800 0.014 0.000 2.050 117 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 117 Q C 2.318 178.314 176.000 -0.006 0.000 0.980 117 Q CA 1.373 57.183 55.803 0.012 0.000 0.840 117 Q CB -0.140 28.604 28.738 0.010 0.000 0.898 117 Q HN 0.416 nan 8.270 nan 0.000 0.424 118 Q N -0.459 119.336 119.800 -0.007 0.000 2.135 118 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 118 Q C 1.817 177.803 176.000 -0.023 0.000 0.981 118 Q CA 1.501 57.294 55.803 -0.016 0.000 0.856 118 Q CB 0.179 28.913 28.738 -0.006 0.000 0.902 118 Q HN 0.440 nan 8.270 nan 0.000 0.425 119 E N 0.116 120.308 120.200 -0.014 0.000 2.106 119 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 119 E C 1.987 178.570 176.600 -0.029 0.000 0.984 119 E CA 0.904 57.294 56.400 -0.016 0.000 0.806 119 E CB -0.129 29.569 29.700 -0.003 0.000 0.750 119 E HN 0.390 nan 8.360 nan 0.000 0.458 120 R N 0.904 121.390 120.500 -0.023 0.000 2.075 120 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 120 R C 2.340 178.574 176.300 -0.110 0.000 1.126 120 R CA 1.028 57.102 56.100 -0.044 0.000 0.963 120 R CB -0.172 30.147 30.300 0.033 0.000 0.858 120 R HN 0.257 nan 8.270 nan 0.000 0.435 121 E N 0.029 120.164 120.200 -0.108 0.000 2.058 121 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 121 E C 2.144 178.658 176.600 -0.144 0.000 0.997 121 E CA 1.227 57.526 56.400 -0.167 0.000 0.801 121 E CB -0.252 29.355 29.700 -0.154 0.000 0.746 121 E HN 0.492 nan 8.360 nan 0.000 0.450 122 G N 1.233 109.978 108.800 -0.091 0.000 2.446 122 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 122 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 122 G C 1.710 176.565 174.900 -0.076 0.000 1.168 122 G CA 1.024 46.083 45.100 -0.069 0.000 0.771 122 G HN 0.361 nan 8.290 nan 0.000 0.551 123 A N 0.513 123.286 122.820 -0.079 0.000 1.902 123 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 123 A C 2.446 179.966 177.584 -0.108 0.000 1.181 123 A CA 1.336 53.327 52.037 -0.077 0.000 0.623 123 A CB -0.442 18.515 19.000 -0.071 0.000 0.818 123 A HN 0.359 nan 8.150 nan 0.000 0.443 124 L N -0.895 120.234 121.223 -0.158 0.000 2.131 124 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 124 L C 2.609 179.382 176.870 -0.162 0.000 1.092 124 L CA 1.509 56.234 54.840 -0.191 0.000 0.759 124 L CB -0.460 41.444 42.059 -0.258 0.000 0.903 124 L HN 0.512 nan 8.230 nan 0.000 0.435 125 E N -0.071 120.046 120.200 -0.138 0.000 2.072 125 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 125 E C 2.343 178.899 176.600 -0.074 0.000 0.982 125 E CA 0.811 57.153 56.400 -0.096 0.000 0.803 125 E CB 0.000 29.655 29.700 -0.075 0.000 0.755 125 E HN 0.446 nan 8.360 nan 0.000 0.453 126 L N 0.729 121.911 121.223 -0.069 0.000 2.093 126 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 126 L C 2.401 179.228 176.870 -0.070 0.000 1.085 126 L CA 0.749 55.556 54.840 -0.054 0.000 0.755 126 L CB -0.285 41.751 42.059 -0.039 0.000 0.904 126 L HN 0.159 nan 8.230 nan 0.000 0.435 127 L N -0.496 120.666 121.223 -0.102 0.000 2.056 127 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 127 L C 2.905 179.652 176.870 -0.204 0.000 1.078 127 L CA 1.149 55.892 54.840 -0.163 0.000 0.749 127 L CB -0.710 41.212 42.059 -0.227 0.000 0.901 127 L HN 0.232 nan 8.230 nan 0.000 0.433 128 A N 0.022 122.741 122.820 -0.168 0.000 1.908 128 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 128 A C 1.913 179.451 177.584 -0.078 0.000 1.181 128 A CA 2.138 54.102 52.037 -0.121 0.000 0.627 128 A CB -0.626 18.335 19.000 -0.065 0.000 0.818 128 A HN 0.378 nan 8.150 nan 0.000 0.445 129 D N -0.232 120.133 120.400 -0.059 0.000 2.116 129 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 129 D C 1.783 178.060 176.300 -0.038 0.000 0.998 129 D CA 1.179 55.157 54.000 -0.037 0.000 0.836 129 D CB -0.413 40.370 40.800 -0.029 0.000 0.951 129 D HN 0.271 nan 8.370 nan 0.000 0.449 130 L N 0.395 121.587 121.223 -0.051 0.000 2.046 130 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 130 L C 2.379 179.220 176.870 -0.047 0.000 1.077 130 L CA 1.047 55.863 54.840 -0.040 0.000 0.747 130 L CB -0.752 41.285 42.059 -0.036 0.000 0.896 130 L HN 0.135 nan 8.230 nan 0.000 0.432 131 C N -0.950 118.296 119.300 -0.091 0.000 2.539 131 C HA -0.021 4.438 4.460 -0.001 0.000 0.271 131 C C 2.405 177.368 174.990 -0.045 0.000 1.412 131 C CA -0.212 58.747 59.018 -0.098 0.000 1.729 131 C CB -1.059 26.546 27.740 -0.224 0.000 1.739 131 C HN 0.515 nan 8.230 nan 0.000 0.570 132 E N 1.120 121.303 120.200 -0.027 0.000 2.204 132 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 132 E C 1.222 177.824 176.600 0.004 0.000 0.990 132 E CA 0.590 56.989 56.400 -0.002 0.000 0.821 132 E CB 0.032 29.731 29.700 -0.001 0.000 0.750 132 E HN 0.619 nan 8.360 nan 0.000 0.477 136 N N 1.851 120.573 118.700 0.038 0.000 2.166 136 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 136 N C 1.800 177.360 175.510 0.084 0.000 1.019 136 N CA 1.558 54.638 53.050 0.051 0.000 0.856 136 N CB 0.035 38.537 38.487 0.026 0.000 0.993 136 N HN 0.228 nan 8.380 nan 0.000 0.426 137 A N 1.234 124.091 122.820 0.061 0.000 1.933 137 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 137 A C 2.421 180.096 177.584 0.152 0.000 1.175 137 A CA 1.786 53.876 52.037 0.088 0.000 0.628 137 A CB -0.669 18.354 19.000 0.039 0.000 0.814 137 A HN 0.326 nan 8.150 nan 0.000 0.444 138 A N 0.172 123.052 122.820 0.101 0.000 1.877 138 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 138 A C 1.767 179.410 177.584 0.098 0.000 1.186 138 A CA 1.895 53.986 52.037 0.089 0.000 0.620 138 A CB -0.630 18.404 19.000 0.057 0.000 0.822 138 A HN 0.448 nan 8.150 nan 0.000 0.443 139 D N -1.004 119.455 120.400 0.098 0.000 2.123 139 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 139 D C 1.577 177.948 176.300 0.118 0.000 0.992 139 D CA 1.271 55.324 54.000 0.088 0.000 0.833 139 D CB -0.497 40.354 40.800 0.085 0.000 0.954 139 D HN 0.453 nan 8.370 nan 0.000 0.455 140 F N 1.223 121.181 119.950 0.013 0.000 2.095 140 F HA -0.266 4.260 4.527 -0.003 0.000 0.298 140 F C 2.325 178.144 175.800 0.032 0.000 1.104 140 F CA 1.143 59.153 58.000 0.016 0.000 1.232 140 F CB -0.362 38.645 39.000 0.012 0.000 0.987 140 F HN -0.002 nan 8.300 nan 0.000 0.475 141 C N -0.194 119.179 119.300 0.121 0.000 2.429 141 C HA -0.194 4.266 4.460 -0.001 0.000 0.277 141 C C 2.743 177.727 174.990 -0.010 0.000 1.262 141 C CA 1.398 60.440 59.018 0.040 0.000 1.733 141 C CB -1.322 26.479 27.740 0.100 0.000 2.010 141 C HN 0.621 nan 8.230 nan 0.000 0.483 142 Q N 0.209 120.007 119.800 -0.003 0.000 2.167 142 Q HA -0.018 4.321 4.340 -0.001 0.000 0.202 142 Q C 1.618 177.576 176.000 -0.070 0.000 0.970 142 Q CA 1.124 56.914 55.803 -0.020 0.000 0.855 142 Q CB -0.104 28.633 28.738 -0.001 0.000 0.911 142 Q HN 0.660 nan 8.270 nan 0.000 0.438 143 L N 0.341 121.501 121.223 -0.105 0.000 2.675 143 L HA 0.094 4.433 4.340 -0.001 0.000 0.239 143 L C 0.237 176.978 176.870 -0.216 0.000 1.151 143 L CA 0.043 54.797 54.840 -0.144 0.000 0.905 143 L CB 0.040 42.023 42.059 -0.127 0.000 1.057 143 L HN 0.099 nan 8.230 nan 0.000 0.435 144 S N -0.454 115.119 115.700 -0.212 0.000 3.635 144 S HA -0.158 4.311 4.470 -0.001 0.000 0.328 144 S C 1.057 175.532 174.600 -0.207 0.000 1.135 144 S CA 0.325 58.406 58.200 -0.198 0.000 0.942 144 S CB -1.758 61.234 63.200 -0.346 0.000 0.930 144 S HN 0.715 nan 8.310 nan 0.000 0.512 148 L N 2.331 123.640 121.223 0.144 0.000 2.056 148 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 148 L C 2.122 179.146 176.870 0.257 0.000 1.078 148 L CA 1.421 56.361 54.840 0.166 0.000 0.749 148 L CB -0.598 41.544 42.059 0.139 0.000 0.901 148 L HN 0.182 nan 8.230 nan 0.000 0.433 149 L N -1.762 119.597 121.223 0.225 0.000 2.027 149 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 149 L C 2.444 179.424 176.870 0.183 0.000 1.074 149 L CA 1.195 56.183 54.840 0.246 0.000 0.745 149 L CB -0.711 41.472 42.059 0.207 0.000 0.898 149 L HN 0.113 nan 8.230 nan 0.000 0.433 150 V N 0.215 120.194 119.914 0.109 0.000 2.343 150 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 150 V C 2.536 178.662 176.094 0.052 0.000 1.051 150 V CA 2.057 64.393 62.300 0.059 0.000 1.036 150 V CB -1.115 30.712 31.823 0.007 0.000 0.654 150 V HN 0.578 nan 8.190 nan 0.000 0.451 151 G N -1.134 107.701 108.800 0.059 0.000 2.464 151 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.217 151 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.217 151 G C 1.764 176.665 174.900 0.002 0.000 1.138 151 G CA 0.349 45.469 45.100 0.033 0.000 0.793 151 G HN 0.451 nan 8.290 nan 0.000 0.539 152 R N -2.093 118.406 120.500 -0.002 0.000 2.320 152 R HA 0.231 4.570 4.340 -0.001 0.000 0.193 152 R C 1.842 177.999 176.300 -0.238 0.000 0.885 152 R CA -0.048 55.952 56.100 -0.167 0.000 1.085 152 R CB 0.093 30.199 30.300 -0.323 0.000 1.253 152 R HN 0.334 nan 8.270 nan 0.000 0.636 153 Y N 1.009 121.320 120.300 0.018 0.000 2.476 153 Y HA 0.138 4.688 4.550 0.001 0.000 0.283 153 Y C 2.033 177.941 175.900 0.014 0.000 1.109 153 Y CA 0.520 58.627 58.100 0.012 0.000 1.246 153 Y CB 0.121 38.589 38.460 0.014 0.000 1.068 153 Y HN -0.101 nan 8.280 nan 0.000 0.552 154 L N -0.128 121.179 121.223 0.140 0.000 2.265 154 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 154 L C 0.916 177.819 176.870 0.055 0.000 1.117 154 L CA 1.589 56.485 54.840 0.093 0.000 0.782 154 L CB -0.241 41.862 42.059 0.073 0.000 0.914 154 L HN 0.270 nan 8.230 nan 0.000 0.441 155 E N -0.304 119.908 120.200 0.020 0.000 2.558 155 E HA 0.240 4.590 4.350 -0.001 0.000 0.205 155 E C 0.527 177.111 176.600 -0.027 0.000 1.006 155 E CA -0.328 56.071 56.400 -0.002 0.000 0.961 155 E CB 0.549 30.240 29.700 -0.015 0.000 1.044 155 E HN 0.316 nan 8.360 nan 0.000 0.465 156 A N 0.556 123.357 122.820 -0.033 0.000 2.561 156 A HA 0.184 4.503 4.320 -0.001 0.000 0.234 156 A C 1.618 179.196 177.584 -0.010 0.000 1.055 156 A CA 0.693 52.700 52.037 -0.050 0.000 0.756 156 A CB 0.221 19.220 19.000 -0.000 0.000 0.986 156 A HN 0.391 nan 8.150 nan 0.000 0.505 157 G N 1.373 110.162 108.800 -0.018 0.000 2.442 157 G HA2 0.185 4.144 3.960 -0.001 0.000 0.219 157 G HA3 0.185 4.144 3.960 -0.001 0.000 0.219 157 G C 0.780 175.691 174.900 0.018 0.000 1.141 157 G CA 1.148 46.247 45.100 -0.001 0.000 0.763 157 G HN 1.500 nan 8.290 nan 0.000 0.554 158 A N -0.272 122.562 122.820 0.023 0.000 2.301 158 A HA 0.742 5.061 4.320 -0.001 0.000 0.298 158 A C 1.454 179.069 177.584 0.051 0.000 1.185 158 A CA 0.453 52.511 52.037 0.035 0.000 0.830 158 A CB 1.307 20.323 19.000 0.026 0.000 1.112 158 A HN 0.702 nan 8.150 nan 0.000 0.508 159 A N 2.774 125.644 122.820 0.082 0.000 1.933 159 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 159 A C 2.184 179.864 177.584 0.160 0.000 1.175 159 A CA 2.126 54.250 52.037 0.145 0.000 0.628 159 A CB -1.123 17.982 19.000 0.175 0.000 0.814 159 A HN 1.391 nan 8.150 nan 0.000 0.444 160 G N -0.054 108.791 108.800 0.075 0.000 2.469 160 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 160 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 160 G C 1.533 176.141 174.900 -0.488 0.000 1.136 160 G CA 1.169 46.149 45.100 -0.201 0.000 0.759 160 G HN 0.451 nan 8.290 nan 0.000 0.562 161 L N -0.485 120.624 121.223 -0.190 0.000 2.072 161 L HA 0.016 4.355 4.340 -0.001 0.000 0.205 161 L C 3.205 180.040 176.870 -0.058 0.000 1.079 161 L CA 0.844 55.617 54.840 -0.113 0.000 0.752 161 L CB -0.383 41.725 42.059 0.081 0.000 0.906 161 L HN 0.152 nan 8.230 nan 0.000 0.436 162 R N 0.128 120.642 120.500 0.023 0.000 2.081 162 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 162 R C 2.264 178.640 176.300 0.128 0.000 1.131 162 R CA 2.064 58.220 56.100 0.093 0.000 0.960 162 R CB -0.526 29.843 30.300 0.115 0.000 0.856 162 R HN 0.641 nan 8.270 nan 0.000 0.436 163 W N 1.453 122.787 121.300 0.058 0.000 2.418 163 W HA -0.047 4.610 4.660 -0.005 0.000 0.292 163 W C 1.310 177.857 176.519 0.047 0.000 1.213 163 W CA 0.339 57.714 57.345 0.050 0.000 1.283 163 W CB -0.552 28.929 29.460 0.036 0.000 1.119 163 W HN -0.058 nan 8.180 nan 0.000 0.542 164 R N 1.021 121.292 120.500 -0.382 0.000 2.115 164 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 164 R C 2.741 178.978 176.300 -0.106 0.000 1.111 164 R CA 1.762 57.622 56.100 -0.400 0.000 0.976 164 R CB -0.582 29.287 30.300 -0.718 0.000 0.870 164 R HN 0.250 nan 8.270 nan 0.000 0.445 165 A N 0.968 123.753 122.820 -0.058 0.000 1.897 165 A HA -0.009 4.311 4.320 -0.001 0.000 0.215 165 A C 2.295 179.923 177.584 0.073 0.000 1.181 165 A CA 1.416 53.458 52.037 0.007 0.000 0.620 165 A CB -0.440 18.604 19.000 0.073 0.000 0.821 165 A HN 0.361 nan 8.150 nan 0.000 0.443 166 A N -0.871 122.023 122.820 0.123 0.000 1.968 166 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 166 A C 2.142 179.838 177.584 0.186 0.000 1.169 166 A CA 1.627 53.748 52.037 0.141 0.000 0.638 166 A CB -0.501 18.598 19.000 0.165 0.000 0.812 166 A HN 0.629 nan 8.150 nan 0.000 0.446 167 Q N -0.930 119.025 119.800 0.258 0.000 2.084 167 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 167 Q C 1.938 178.073 176.000 0.225 0.000 0.978 167 Q CA 1.655 57.658 55.803 0.333 0.000 0.844 167 Q CB -0.213 28.725 28.738 0.334 0.000 0.898 167 Q HN 0.538 nan 8.270 nan 0.000 0.426 168 L N 0.392 121.668 121.223 0.089 0.000 2.056 168 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 168 L C 1.925 178.785 176.870 -0.017 0.000 1.078 168 L CA 1.469 56.297 54.840 -0.020 0.000 0.749 168 L CB -0.415 41.570 42.059 -0.123 0.000 0.901 168 L HN 0.311 nan 8.230 nan 0.000 0.433 169 I N -0.392 120.192 120.570 0.025 0.000 2.151 169 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 169 I C 2.468 178.559 176.117 -0.042 0.000 1.080 169 I CA 1.625 62.933 61.300 0.014 0.000 1.339 169 I CB -1.056 36.958 38.000 0.023 0.000 1.039 169 I HN 0.425 nan 8.210 nan 0.000 0.409 170 G N -0.351 108.404 108.800 -0.075 0.000 2.440 170 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 170 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 170 G C 1.648 176.491 174.900 -0.095 0.000 1.154 170 G CA 1.478 46.382 45.100 -0.326 0.000 0.767 170 G HN 0.305 nan 8.290 nan 0.000 0.552 171 T N 0.127 114.755 114.554 0.124 0.000 2.746 171 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 171 T C 2.467 177.184 174.700 0.030 0.000 1.039 171 T CA 1.305 63.482 62.100 0.128 0.000 1.142 171 T CB -0.436 68.486 68.868 0.090 0.000 0.866 171 T HN 0.352 nan 8.240 nan 0.000 0.444 172 C N 1.186 120.478 119.300 -0.014 0.000 2.446 172 C HA 0.012 4.471 4.460 -0.001 0.000 0.277 172 C C 3.177 178.168 174.990 0.002 0.000 1.275 172 C CA 0.664 59.677 59.018 -0.009 0.000 1.727 172 C CB -1.043 26.702 27.740 0.008 0.000 2.010 172 C HN 0.501 nan 8.230 nan 0.000 0.486 173 S N -0.112 115.574 115.700 -0.023 0.000 2.436 173 S HA -0.164 4.305 4.470 -0.001 0.000 0.228 173 S C 1.746 176.320 174.600 -0.042 0.000 1.014 173 S CA 0.768 58.945 58.200 -0.038 0.000 0.950 173 S CB -0.387 62.766 63.200 -0.078 0.000 0.784 173 S HN 0.716 nan 8.310 nan 0.000 0.504 174 Q N 1.797 121.573 119.800 -0.040 0.000 1.998 174 Q HA -0.152 4.187 4.340 -0.001 0.000 0.209 174 Q C 0.312 176.309 176.000 -0.005 0.000 1.002 174 Q CA 1.489 57.276 55.803 -0.027 0.000 0.858 174 Q CB -0.013 28.756 28.738 0.052 0.000 0.932 174 Q HN 0.315 nan 8.270 nan 0.000 0.416 175 N N -0.443 118.264 118.700 0.011 0.000 2.541 175 N HA 0.200 4.940 4.740 -0.001 0.000 0.297 175 N C -1.723 173.793 175.510 0.010 0.000 1.503 175 N CA 0.081 53.138 53.050 0.012 0.000 0.919 175 N CB 1.777 40.278 38.487 0.023 0.000 1.305 175 N HN -0.043 nan 8.380 nan 0.000 0.501 176 V N 0.750 120.667 119.914 0.005 0.000 2.445 176 V HA 0.331 4.451 4.120 -0.001 0.000 0.283 176 V C 1.192 177.289 176.094 0.004 0.000 1.014 176 V CA -0.772 61.533 62.300 0.009 0.000 0.852 176 V CB 1.054 32.886 31.823 0.015 0.000 1.021 176 V HN 0.164 nan 8.190 nan 0.000 0.435 177 A N 3.897 126.720 122.820 0.005 0.000 1.917 177 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 177 A C 2.312 179.899 177.584 0.005 0.000 1.182 177 A CA 2.547 54.586 52.037 0.003 0.000 0.633 177 A CB -0.336 18.668 19.000 0.006 0.000 0.819 177 A HN 1.246 nan 8.150 nan 0.000 0.448 178 A N -0.364 122.462 122.820 0.010 0.000 1.933 178 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 178 A C 2.140 179.733 177.584 0.014 0.000 1.175 178 A CA 1.591 53.636 52.037 0.013 0.000 0.628 178 A CB -0.551 18.460 19.000 0.018 0.000 0.814 178 A HN 0.534 nan 8.150 nan 0.000 0.444 179 I N -0.890 119.690 120.570 0.017 0.000 2.233 179 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 179 I C 2.753 178.872 176.117 0.004 0.000 1.093 179 I CA 1.258 62.571 61.300 0.021 0.000 1.380 179 I CB -0.593 37.428 38.000 0.035 0.000 1.067 179 I HN 0.415 nan 8.210 nan 0.000 0.413 180 Q N 0.893 120.689 119.800 -0.007 0.000 2.062 180 Q HA -0.299 4.040 4.340 -0.001 0.000 0.209 180 Q C 2.108 178.097 176.000 -0.019 0.000 0.996 180 Q CA 2.145 57.934 55.803 -0.022 0.000 0.859 180 Q CB -0.268 28.453 28.738 -0.027 0.000 0.920 180 Q HN 0.537 nan 8.270 nan 0.000 0.415 181 E N 0.453 120.647 120.200 -0.010 0.000 2.077 181 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 181 E C 2.095 178.688 176.600 -0.011 0.000 0.989 181 E CA 1.099 57.494 56.400 -0.008 0.000 0.800 181 E CB -0.106 29.594 29.700 -0.000 0.000 0.746 181 E HN 0.347 nan 8.360 nan 0.000 0.452 182 Q N 0.807 120.603 119.800 -0.008 0.000 2.050 182 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 182 Q C 2.290 178.262 176.000 -0.046 0.000 0.980 182 Q CA 1.494 57.286 55.803 -0.017 0.000 0.840 182 Q CB 0.087 28.826 28.738 0.001 0.000 0.898 182 Q HN 0.146 nan 8.270 nan 0.000 0.424 183 V N 1.200 121.093 119.914 -0.035 0.000 2.295 183 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 183 V C 2.417 178.484 176.094 -0.045 0.000 1.049 183 V CA 1.605 63.880 62.300 -0.043 0.000 1.024 183 V CB -0.557 31.251 31.823 -0.025 0.000 0.648 183 V HN 0.390 nan 8.190 nan 0.000 0.447 184 L N 0.486 121.689 121.223 -0.034 0.000 2.013 184 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 184 L C 2.590 179.442 176.870 -0.030 0.000 1.073 184 L CA 1.946 56.770 54.840 -0.027 0.000 0.753 184 L CB -1.164 40.883 42.059 -0.020 0.000 0.890 184 L HN 0.485 nan 8.230 nan 0.000 0.432 185 G N -0.367 108.412 108.800 -0.034 0.000 2.498 185 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.219 185 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.219 185 G C 1.381 176.250 174.900 -0.051 0.000 1.119 185 G CA 0.335 45.415 45.100 -0.034 0.000 0.766 185 G HN 0.320 nan 8.290 nan 0.000 0.552 186 L N 0.153 121.330 121.223 -0.078 0.000 2.628 186 L HA 0.315 4.654 4.340 -0.001 0.000 0.229 186 L C 1.791 178.626 176.870 -0.058 0.000 1.137 186 L CA 0.272 55.052 54.840 -0.101 0.000 0.909 186 L CB 0.117 42.061 42.059 -0.191 0.000 1.137 186 L HN 0.246 nan 8.230 nan 0.000 0.470 187 G N 0.175 108.953 108.800 -0.037 0.000 2.176 187 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.252 187 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.252 187 G C 1.021 175.911 174.900 -0.017 0.000 1.024 187 G CA 0.437 45.523 45.100 -0.022 0.000 0.755 187 G HN 0.448 nan 8.290 nan 0.000 0.507 188 A N -1.011 121.797 122.820 -0.019 0.000 1.969 188 A HA 0.286 4.605 4.320 -0.001 0.000 0.218 188 A C 2.352 179.937 177.584 0.000 0.000 1.169 188 A CA 2.035 54.068 52.037 -0.007 0.000 0.635 188 A CB -0.160 18.833 19.000 -0.011 0.000 0.810 188 A HN 1.069 nan 8.150 nan 0.000 0.445 189 L N -0.134 121.089 121.223 -0.000 0.000 2.027 189 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 189 L C 2.461 179.336 176.870 0.007 0.000 1.074 189 L CA 2.175 57.023 54.840 0.013 0.000 0.745 189 L CB -0.729 41.345 42.059 0.025 0.000 0.898 189 L HN 0.500 nan 8.230 nan 0.000 0.433 190 R N -0.477 120.019 120.500 -0.005 0.000 2.083 190 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 190 R C 2.259 178.555 176.300 -0.008 0.000 1.137 190 R CA 1.771 57.862 56.100 -0.015 0.000 0.951 190 R CB -0.083 30.207 30.300 -0.016 0.000 0.851 190 R HN 0.327 nan 8.270 nan 0.000 0.434 191 K N 0.213 120.614 120.400 0.001 0.000 2.057 191 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 191 K C 2.186 178.797 176.600 0.019 0.000 1.050 191 K CA 1.395 57.687 56.287 0.010 0.000 0.935 191 K CB -0.159 32.350 32.500 0.015 0.000 0.715 191 K HN 0.208 nan 8.250 nan 0.000 0.439 192 L N 0.949 122.185 121.223 0.023 0.000 2.046 192 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 192 L C 2.342 179.230 176.870 0.031 0.000 1.077 192 L CA 1.077 55.937 54.840 0.033 0.000 0.747 192 L CB -0.380 41.697 42.059 0.030 0.000 0.896 192 L HN 0.166 nan 8.230 nan 0.000 0.432 193 L N -0.891 120.341 121.223 0.016 0.000 2.093 193 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 193 L C 2.815 179.680 176.870 -0.008 0.000 1.085 193 L CA 1.124 55.963 54.840 -0.003 0.000 0.755 193 L CB -0.417 41.615 42.059 -0.046 0.000 0.904 193 L HN 0.178 nan 8.230 nan 0.000 0.435 194 R N -0.629 119.869 120.500 -0.005 0.000 2.096 194 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 194 R C 2.171 178.478 176.300 0.012 0.000 1.127 194 R CA 1.062 57.161 56.100 -0.001 0.000 0.968 194 R CB -0.302 29.998 30.300 0.001 0.000 0.861 194 R HN 0.177 nan 8.270 nan 0.000 0.440 195 L N 0.444 121.682 121.223 0.025 0.000 2.017 195 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 195 L C 2.199 179.092 176.870 0.038 0.000 1.073 195 L CA 1.347 56.211 54.840 0.040 0.000 0.745 195 L CB -0.879 41.214 42.059 0.058 0.000 0.894 195 L HN 0.173 nan 8.230 nan 0.000 0.432 196 L N -0.587 120.657 121.223 0.036 0.000 2.083 196 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 196 L C 1.986 178.869 176.870 0.022 0.000 1.083 196 L CA 1.861 56.722 54.840 0.036 0.000 0.752 196 L CB -0.735 41.348 42.059 0.041 0.000 0.899 196 L HN 0.301 nan 8.230 nan 0.000 0.433 197 D N -1.325 119.082 120.400 0.012 0.000 2.271 197 D HA -0.022 4.617 4.640 -0.001 0.000 0.206 197 D C 2.046 178.350 176.300 0.006 0.000 0.967 197 D CA 0.910 54.912 54.000 0.003 0.000 0.867 197 D CB 0.272 41.066 40.800 -0.011 0.000 0.960 197 D HN 0.314 nan 8.370 nan 0.000 0.509 198 R N -0.515 119.991 120.500 0.010 0.000 2.513 198 R HA 0.154 4.493 4.340 -0.001 0.000 0.245 198 R C 0.004 176.314 176.300 0.017 0.000 0.908 198 R CA -0.347 55.760 56.100 0.011 0.000 1.023 198 R CB 0.954 31.259 30.300 0.008 0.000 1.338 198 R HN 0.079 nan 8.270 nan 0.000 0.575 199 D N 0.413 120.828 120.400 0.025 0.000 2.414 199 D HA 0.049 4.688 4.640 -0.001 0.000 0.242 199 D C 0.738 177.055 176.300 0.028 0.000 1.129 199 D CA 0.163 54.183 54.000 0.033 0.000 0.885 199 D CB 1.535 42.365 40.800 0.049 0.000 1.198 199 D HN 0.163 nan 8.370 nan 0.000 0.437 200 A N 3.433 126.271 122.820 0.030 0.000 2.015 200 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 200 A C 1.357 178.957 177.584 0.027 0.000 1.163 200 A CA 0.389 52.441 52.037 0.025 0.000 0.646 200 A CB -0.145 18.870 19.000 0.025 0.000 0.806 200 A HN 0.630 nan 8.150 nan 0.000 0.448 201 C N 0.637 119.962 119.300 0.041 0.000 2.435 201 C HA 0.414 4.874 4.460 -0.001 0.000 0.375 201 C C 1.005 176.006 174.990 0.019 0.000 1.281 201 C CA -0.741 58.301 59.018 0.040 0.000 1.963 201 C CB -0.258 27.533 27.740 0.086 0.000 2.490 201 C HN 0.574 nan 8.230 nan 0.000 0.557 202 D N 2.250 122.642 120.400 -0.013 0.000 2.183 202 D HA -0.052 4.587 4.640 -0.001 0.000 0.203 202 D C 2.045 178.305 176.300 -0.067 0.000 0.969 202 D CA 1.398 55.377 54.000 -0.035 0.000 0.842 202 D CB -0.055 40.715 40.800 -0.049 0.000 0.957 202 D HN 0.730 nan 8.370 nan 0.000 0.484 203 T N 0.533 115.014 114.554 -0.123 0.000 2.777 203 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 203 T C 2.284 176.919 174.700 -0.108 0.000 1.040 203 T CA 0.565 62.510 62.100 -0.259 0.000 1.141 203 T CB -0.244 68.281 68.868 -0.572 0.000 0.868 203 T HN -0.029 nan 8.240 nan 0.000 0.444 204 V N 1.795 121.734 119.914 0.042 0.000 2.287 204 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 204 V C 2.656 178.811 176.094 0.100 0.000 1.053 204 V CA 1.688 64.082 62.300 0.157 0.000 1.027 204 V CB -0.578 31.344 31.823 0.165 0.000 0.646 204 V HN 0.420 nan 8.190 nan 0.000 0.447 205 R N -0.427 120.105 120.500 0.053 0.000 2.083 205 R HA -0.135 4.204 4.340 -0.001 0.000 0.237 205 R C 2.251 178.581 176.300 0.050 0.000 1.137 205 R CA 1.591 57.718 56.100 0.046 0.000 0.951 205 R CB -0.742 29.573 30.300 0.024 0.000 0.851 205 R HN 0.411 nan 8.270 nan 0.000 0.434 206 V N 1.716 121.642 119.914 0.020 0.000 2.343 206 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 206 V C 2.218 178.361 176.094 0.081 0.000 1.051 206 V CA 1.661 63.973 62.300 0.020 0.000 1.036 206 V CB -0.349 31.443 31.823 -0.051 0.000 0.654 206 V HN 0.217 nan 8.190 nan 0.000 0.451 207 K N 0.430 120.886 120.400 0.095 0.000 2.097 207 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 207 K C 2.288 179.027 176.600 0.233 0.000 1.050 207 K CA 1.475 57.886 56.287 0.206 0.000 0.938 207 K CB -0.947 31.711 32.500 0.264 0.000 0.718 207 K HN 0.458 nan 8.250 nan 0.000 0.442 208 A N 1.821 124.737 122.820 0.159 0.000 1.883 208 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 208 A C 2.278 179.919 177.584 0.094 0.000 1.186 208 A CA 1.338 53.444 52.037 0.114 0.000 0.624 208 A CB -0.734 18.320 19.000 0.091 0.000 0.822 208 A HN 0.264 nan 8.150 nan 0.000 0.444 209 L N -1.648 119.639 121.223 0.106 0.000 2.042 209 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 209 L C 2.433 179.373 176.870 0.117 0.000 1.076 209 L CA 2.201 57.099 54.840 0.096 0.000 0.749 209 L CB -0.373 41.745 42.059 0.099 0.000 0.893 209 L HN 0.492 nan 8.230 nan 0.000 0.432 210 F N 0.847 120.811 119.950 0.023 0.000 2.095 210 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 210 F C 2.309 178.119 175.800 0.017 0.000 1.104 210 F CA 1.573 59.585 58.000 0.021 0.000 1.232 210 F CB -0.728 38.286 39.000 0.024 0.000 0.987 210 F HN 0.108 nan 8.300 nan 0.000 0.475 211 A N 0.704 123.372 122.820 -0.253 0.000 1.898 211 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 211 A C 2.376 179.810 177.584 -0.250 0.000 1.181 211 A CA 1.775 53.591 52.037 -0.370 0.000 0.620 211 A CB -1.237 17.685 19.000 -0.129 0.000 0.819 211 A HN 0.505 nan 8.150 nan 0.000 0.442 212 I N -0.505 119.989 120.570 -0.127 0.000 2.163 212 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 212 I C 2.865 178.872 176.117 -0.182 0.000 1.085 212 I CA 1.672 62.910 61.300 -0.103 0.000 1.347 212 I CB -0.215 37.773 38.000 -0.020 0.000 1.044 212 I HN 0.430 nan 8.210 nan 0.000 0.408 213 S N -0.110 115.487 115.700 -0.171 0.000 2.382 213 S HA -0.211 4.258 4.470 -0.001 0.000 0.228 213 S C 2.179 176.670 174.600 -0.181 0.000 1.027 213 S CA 1.633 59.733 58.200 -0.167 0.000 0.991 213 S CB -0.413 62.754 63.200 -0.055 0.000 0.823 213 S HN 0.545 nan 8.310 nan 0.000 0.469 214 C N 0.920 120.062 119.300 -0.262 0.000 2.432 214 C HA 0.156 4.615 4.460 -0.001 0.000 0.280 214 C C 2.304 177.196 174.990 -0.164 0.000 1.353 214 C CA 0.367 59.243 59.018 -0.238 0.000 1.766 214 C CB -1.462 26.051 27.740 -0.378 0.000 1.924 214 C HN 0.581 nan 8.230 nan 0.000 0.509 215 L N 0.526 121.650 121.223 -0.165 0.000 2.416 215 L HA 0.060 4.399 4.340 -0.001 0.000 0.216 215 L C 2.192 178.986 176.870 -0.127 0.000 1.098 215 L CA 0.731 55.498 54.840 -0.122 0.000 0.840 215 L CB -0.265 41.734 42.059 -0.100 0.000 0.981 215 L HN 0.367 nan 8.230 nan 0.000 0.462 216 V N -4.003 115.798 119.914 -0.187 0.000 3.645 216 V HA 0.255 4.375 4.120 -0.001 0.000 0.275 216 V C 0.977 176.959 176.094 -0.186 0.000 1.356 216 V CA -0.373 61.781 62.300 -0.243 0.000 1.051 216 V CB -0.121 31.404 31.823 -0.497 0.000 0.828 216 V HN 0.147 nan 8.190 nan 0.000 0.441 217 R N 1.526 121.956 120.500 -0.117 0.000 2.357 217 R HA 0.417 4.756 4.340 -0.001 0.000 0.296 217 R C 0.128 176.450 176.300 0.037 0.000 1.052 217 R CA -0.098 55.994 56.100 -0.013 0.000 0.988 217 R CB 0.466 30.740 30.300 -0.043 0.000 1.025 217 R HN 0.336 nan 8.270 nan 0.000 0.469 218 E N 0.892 121.167 120.200 0.125 0.000 2.539 218 E HA -0.241 4.109 4.350 -0.001 0.000 0.253 218 E C -0.688 175.944 176.600 0.054 0.000 1.145 218 E CA 1.001 57.444 56.400 0.072 0.000 0.738 218 E CB -0.965 28.746 29.700 0.019 0.000 1.308 218 E HN 0.474 nan 8.360 nan 0.000 0.409 219 Q N -1.217 118.620 119.800 0.061 0.000 2.961 219 Q HA 0.414 4.753 4.340 -0.001 0.000 0.223 219 Q C 0.420 176.426 176.000 0.010 0.000 0.859 219 Q CA 0.738 56.552 55.803 0.018 0.000 0.771 219 Q CB 0.980 29.705 28.738 -0.021 0.000 1.389 219 Q HN 0.149 nan 8.270 nan 0.000 0.460 220 E N 2.030 122.256 120.200 0.043 0.000 2.072 220 E HA -0.024 4.325 4.350 -0.001 0.000 0.190 220 E C 1.531 178.139 176.600 0.015 0.000 0.982 220 E CA 1.525 57.949 56.400 0.040 0.000 0.803 220 E CB -0.459 29.291 29.700 0.084 0.000 0.755 220 E HN 0.787 nan 8.360 nan 0.000 0.453 221 A N 0.963 123.792 122.820 0.015 0.000 1.933 221 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 221 A C 2.845 180.429 177.584 0.000 0.000 1.175 221 A CA 1.997 54.041 52.037 0.012 0.000 0.628 221 A CB -1.041 17.966 19.000 0.010 0.000 0.814 221 A HN 0.651 nan 8.150 nan 0.000 0.444 222 G N -0.253 108.537 108.800 -0.018 0.000 2.446 222 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 222 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 222 G C 1.484 176.364 174.900 -0.034 0.000 1.168 222 G CA 1.243 46.324 45.100 -0.031 0.000 0.771 222 G HN 0.471 nan 8.290 nan 0.000 0.551 223 L N -0.160 121.012 121.223 -0.085 0.000 2.093 223 L HA 0.122 4.461 4.340 -0.001 0.000 0.208 223 L C 2.549 179.413 176.870 -0.009 0.000 1.085 223 L CA 1.123 55.893 54.840 -0.117 0.000 0.755 223 L CB -0.450 41.436 42.059 -0.289 0.000 0.904 223 L HN 0.088 nan 8.230 nan 0.000 0.435 224 L N -0.517 120.710 121.223 0.007 0.000 2.017 224 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 224 L C 2.646 179.535 176.870 0.031 0.000 1.073 224 L CA 1.927 56.783 54.840 0.027 0.000 0.745 224 L CB -1.171 40.917 42.059 0.049 0.000 0.894 224 L HN 0.504 nan 8.230 nan 0.000 0.432 225 Q N -1.525 118.296 119.800 0.035 0.000 2.084 225 Q HA -0.263 4.077 4.340 -0.001 0.000 0.202 225 Q C 2.340 178.367 176.000 0.046 0.000 0.978 225 Q CA 1.680 57.501 55.803 0.030 0.000 0.844 225 Q CB -0.273 28.478 28.738 0.022 0.000 0.898 225 Q HN 0.412 nan 8.270 nan 0.000 0.426 226 F N 0.698 120.587 119.950 -0.102 0.000 2.095 226 F HA -0.253 4.275 4.527 0.002 0.000 0.298 226 F C 1.793 177.521 175.800 -0.119 0.000 1.104 226 F CA 1.447 59.361 58.000 -0.145 0.000 1.232 226 F CB -0.252 38.617 39.000 -0.219 0.000 0.987 226 F HN 0.092 nan 8.300 nan 0.000 0.475 227 L N 0.217 121.478 121.223 0.063 0.000 2.012 227 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 227 L C 2.762 179.606 176.870 -0.044 0.000 1.073 227 L CA 1.449 56.310 54.840 0.035 0.000 0.748 227 L CB -0.470 41.604 42.059 0.025 0.000 0.891 227 L HN 0.110 nan 8.230 nan 0.000 0.431 228 R N -0.269 120.209 120.500 -0.036 0.000 2.120 228 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 228 R C 1.879 178.138 176.300 -0.068 0.000 1.123 228 R CA 1.060 57.138 56.100 -0.038 0.000 0.975 228 R CB -0.331 29.958 30.300 -0.019 0.000 0.866 228 R HN 0.409 nan 8.270 nan 0.000 0.446 229 L N 0.654 121.811 121.223 -0.111 0.000 2.612 229 L HA 0.029 4.368 4.340 -0.001 0.000 0.230 229 L C -0.008 176.742 176.870 -0.200 0.000 1.140 229 L CA 0.034 54.793 54.840 -0.135 0.000 0.896 229 L CB -0.182 41.796 42.059 -0.135 0.000 1.065 229 L HN 0.146 nan 8.230 nan 0.000 0.447 230 D N -0.161 120.110 120.400 -0.216 0.000 2.907 230 D HA -0.171 4.469 4.640 -0.001 0.000 0.226 230 D C 1.414 177.494 176.300 -0.367 0.000 1.141 230 D CA 0.784 54.663 54.000 -0.201 0.000 0.779 230 D CB -0.883 39.849 40.800 -0.114 0.000 1.095 230 D HN 0.417 nan 8.370 nan 0.000 0.430 231 G N -0.735 107.584 108.800 -0.802 0.000 2.432 231 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.219 231 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.219 231 G C 1.453 175.793 174.900 -0.934 0.000 1.135 231 G CA 0.833 45.115 45.100 -1.363 0.000 0.767 231 G HN 0.438 nan 8.290 nan 0.000 0.550 232 F N 1.800 121.461 119.950 -0.483 0.000 2.161 232 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 232 F C 3.040 178.800 175.800 -0.066 0.000 1.089 232 F CA 1.452 59.402 58.000 -0.085 0.000 1.282 232 F CB -0.139 38.850 39.000 -0.017 0.000 1.010 232 F HN 0.075 nan 8.300 nan 0.000 0.485 233 S N -0.293 115.425 115.700 0.030 0.000 2.402 233 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 233 S C 2.235 176.830 174.600 -0.009 0.000 1.021 233 S CA 1.051 59.261 58.200 0.016 0.000 0.974 233 S CB -0.478 62.718 63.200 -0.007 0.000 0.800 233 S HN 0.148 nan 8.310 nan 0.000 0.484 234 V N 1.949 121.821 119.914 -0.070 0.000 2.358 234 V HA -0.052 4.067 4.120 -0.001 0.000 0.246 234 V C 1.483 177.579 176.094 0.004 0.000 1.047 234 V CA 1.056 63.326 62.300 -0.051 0.000 1.035 234 V CB -0.639 31.126 31.823 -0.096 0.000 0.658 234 V HN 0.376 nan 8.190 nan 0.000 0.452 241 Q N -0.004 119.770 119.800 -0.042 0.000 2.308 241 Q HA 0.520 4.859 4.340 -0.001 0.000 0.207 241 Q C 1.072 177.019 176.000 -0.090 0.000 1.035 241 Q CA 0.620 56.393 55.803 -0.050 0.000 1.008 241 Q CB -0.004 28.714 28.738 -0.033 0.000 1.168 241 Q HN 0.086 nan 8.270 nan 0.000 0.565 242 Q N -0.123 119.636 119.800 -0.070 0.000 2.302 242 Q HA 0.252 4.591 4.340 -0.001 0.000 0.202 242 Q C 0.709 176.656 176.000 -0.088 0.000 0.936 242 Q CA 0.988 56.746 55.803 -0.075 0.000 0.886 242 Q CB -0.159 28.551 28.738 -0.046 0.000 0.986 242 Q HN 0.510 nan 8.270 nan 0.000 0.487 243 V N 2.610 122.477 119.914 -0.078 0.000 2.450 243 V HA -0.053 4.066 4.120 -0.001 0.000 0.281 243 V C 1.193 177.228 176.094 -0.100 0.000 1.019 243 V CA -0.076 62.180 62.300 -0.074 0.000 1.062 243 V CB 1.054 32.843 31.823 -0.057 0.000 0.979 243 V HN 0.579 nan 8.190 nan 0.000 0.477 244 Q N 3.834 123.578 119.800 -0.094 0.000 2.084 244 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 244 Q C 2.021 177.980 176.000 -0.068 0.000 0.978 244 Q CA 1.341 57.081 55.803 -0.105 0.000 0.844 244 Q CB 0.042 28.741 28.738 -0.064 0.000 0.898 244 Q HN 0.611 nan 8.270 nan 0.000 0.426 245 K N 0.559 120.928 120.400 -0.051 0.000 2.148 245 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 245 K C 2.106 178.693 176.600 -0.020 0.000 1.050 245 K CA 0.361 56.627 56.287 -0.035 0.000 0.942 245 K CB -0.263 32.206 32.500 -0.052 0.000 0.724 245 K HN 0.241 nan 8.250 nan 0.000 0.446 246 L N 1.128 122.332 121.223 -0.031 0.000 2.044 246 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 246 L C 2.199 179.075 176.870 0.011 0.000 1.075 246 L CA 1.397 56.231 54.840 -0.010 0.000 0.747 246 L CB -0.178 41.867 42.059 -0.022 0.000 0.903 246 L HN 0.137 nan 8.230 nan 0.000 0.435 247 K N -0.750 119.614 120.400 -0.060 0.000 2.059 247 K HA -0.227 4.093 4.320 -0.001 0.000 0.212 247 K C 1.883 178.589 176.600 0.177 0.000 1.050 247 K CA 1.829 58.043 56.287 -0.122 0.000 0.927 247 K CB -0.290 31.837 32.500 -0.622 0.000 0.714 247 K HN 0.198 nan 8.250 nan 0.000 0.447 248 V N 1.234 121.256 119.914 0.181 0.000 2.358 248 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 248 V C 2.674 178.893 176.094 0.208 0.000 1.047 248 V CA 2.393 64.901 62.300 0.347 0.000 1.035 248 V CB -0.621 31.336 31.823 0.224 0.000 0.658 248 V HN 0.475 nan 8.190 nan 0.000 0.452 249 K N -0.397 120.074 120.400 0.118 0.000 2.097 249 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 249 K C 2.245 178.942 176.600 0.162 0.000 1.050 249 K CA 1.847 58.200 56.287 0.110 0.000 0.938 249 K CB -1.068 31.472 32.500 0.068 0.000 0.718 249 K HN 0.526 nan 8.250 nan 0.000 0.442 250 S N 0.482 116.273 115.700 0.152 0.000 2.356 250 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 250 S C 2.573 177.270 174.600 0.162 0.000 1.032 250 S CA 1.142 59.430 58.200 0.147 0.000 1.005 250 S CB -0.399 62.890 63.200 0.147 0.000 0.867 250 S HN 0.790 nan 8.310 nan 0.000 0.449 251 A N 0.766 123.724 122.820 0.230 0.000 1.933 251 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 251 A C 1.890 179.526 177.584 0.086 0.000 1.175 251 A CA 1.230 53.371 52.037 0.174 0.000 0.628 251 A CB -0.774 18.342 19.000 0.194 0.000 0.814 251 A HN 0.477 nan 8.150 nan 0.000 0.444 252 F N 0.270 120.109 119.950 -0.184 0.000 2.134 252 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 252 F C 1.915 177.641 175.800 -0.123 0.000 1.097 252 F CA 1.510 59.310 58.000 -0.333 0.000 1.264 252 F CB -0.236 38.512 39.000 -0.419 0.000 1.001 252 F HN 0.200 nan 8.300 nan 0.000 0.479 253 L N -0.246 120.946 121.223 -0.052 0.000 2.017 253 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 253 L C 2.433 179.236 176.870 -0.112 0.000 1.073 253 L CA 1.619 56.381 54.840 -0.130 0.000 0.745 253 L CB -0.661 41.375 42.059 -0.037 0.000 0.894 253 L HN 0.347 nan 8.230 nan 0.000 0.432 254 L N 0.172 121.388 121.223 -0.012 0.000 2.012 254 L HA -0.298 4.042 4.340 -0.001 0.000 0.210 254 L C 2.562 179.435 176.870 0.005 0.000 1.073 254 L CA 2.014 56.898 54.840 0.073 0.000 0.748 254 L CB -0.766 41.372 42.059 0.131 0.000 0.891 254 L HN 0.372 nan 8.230 nan 0.000 0.431 255 Q N -0.717 119.042 119.800 -0.068 0.000 2.077 255 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 255 Q C 1.933 177.844 176.000 -0.148 0.000 0.989 255 Q CA 2.180 57.917 55.803 -0.111 0.000 0.853 255 Q CB -0.097 28.580 28.738 -0.101 0.000 0.907 255 Q HN 0.616 nan 8.270 nan 0.000 0.418 256 N N 0.153 118.701 118.700 -0.252 0.000 2.188 256 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 256 N C 1.837 177.286 175.510 -0.100 0.000 1.018 256 N CA 0.912 53.815 53.050 -0.245 0.000 0.858 256 N CB -0.218 38.033 38.487 -0.395 0.000 0.989 256 N HN 0.281 nan 8.380 nan 0.000 0.426 257 L N 0.546 121.750 121.223 -0.032 0.000 2.093 257 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 257 L C 2.162 179.117 176.870 0.143 0.000 1.085 257 L CA 0.730 55.644 54.840 0.123 0.000 0.755 257 L CB -0.346 41.808 42.059 0.159 0.000 0.904 257 L HN 0.108 nan 8.230 nan 0.000 0.435 258 L N -1.248 120.006 121.223 0.052 0.000 2.141 258 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 258 L C 2.452 179.295 176.870 -0.045 0.000 1.094 258 L CA 0.596 55.434 54.840 -0.004 0.000 0.763 258 L CB -0.372 41.655 42.059 -0.053 0.000 0.908 258 L HN 0.055 nan 8.230 nan 0.000 0.437 259 V N -0.003 119.875 119.914 -0.061 0.000 2.307 259 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 259 V C 2.549 178.577 176.094 -0.111 0.000 1.045 259 V CA 2.024 64.278 62.300 -0.077 0.000 1.024 259 V CB -1.062 30.717 31.823 -0.072 0.000 0.651 259 V HN 0.550 nan 8.190 nan 0.000 0.449 260 G N -1.332 107.384 108.800 -0.139 0.000 2.448 260 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 260 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 260 G C 0.792 175.346 174.900 -0.577 0.000 1.135 260 G CA 0.407 45.305 45.100 -0.336 0.000 0.784 260 G HN 0.618 nan 8.290 nan 0.000 0.543 261 H N -0.157 118.896 119.070 -0.028 0.000 2.439 261 H HA 0.189 4.745 4.556 -0.000 0.000 0.228 261 H C -1.838 173.433 175.328 -0.095 0.000 1.423 261 H CA -1.152 54.878 56.048 -0.030 0.000 1.386 261 H CB 1.845 31.672 29.762 0.108 0.000 1.641 261 H HN 0.234 nan 8.280 nan 0.000 0.508 262 P HA -0.108 nan 4.420 nan 0.000 0.237 262 P C 1.318 178.499 177.300 -0.198 0.000 1.178 262 P CA 0.672 63.685 63.100 -0.146 0.000 0.766 262 P CB 0.415 32.038 31.700 -0.127 0.000 0.876 263 E N -0.229 119.847 120.200 -0.206 0.000 2.338 263 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 263 E C 0.907 177.311 176.600 -0.327 0.000 1.007 263 E CA 1.071 57.311 56.400 -0.266 0.000 0.849 263 E CB -1.022 28.495 29.700 -0.305 0.000 0.774 263 E HN 0.420 nan 8.360 nan 0.000 0.506 264 H N 0.633 119.648 119.070 -0.093 0.000 2.551 264 H HA 0.265 4.822 4.556 0.000 0.000 0.271 264 H C 1.272 176.457 175.328 -0.238 0.000 0.984 264 H CA 0.146 56.112 56.048 -0.137 0.000 1.164 264 H CB 0.446 30.131 29.762 -0.129 0.000 1.437 264 H HN 0.160 nan 8.280 nan 0.000 0.550 265 K N 0.341 120.580 120.400 -0.268 0.000 2.097 265 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 265 K C 2.287 178.709 176.600 -0.296 0.000 1.049 265 K CA 1.138 57.141 56.287 -0.473 0.000 0.933 265 K CB -0.025 31.850 32.500 -1.042 0.000 0.717 265 K HN 0.251 nan 8.250 nan 0.000 0.442 266 G N 0.034 108.787 108.800 -0.079 0.000 2.404 266 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.215 266 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.215 266 G C 1.447 176.406 174.900 0.099 0.000 1.174 266 G CA 1.278 46.528 45.100 0.250 0.000 0.780 266 G HN 0.224 nan 8.290 nan 0.000 0.537 267 T N 1.661 116.235 114.554 0.034 0.000 2.684 267 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 267 T C 2.433 177.094 174.700 -0.066 0.000 1.036 267 T CA 1.188 63.284 62.100 -0.007 0.000 1.148 267 T CB -0.265 68.596 68.868 -0.012 0.000 0.863 267 T HN 0.161 nan 8.240 nan 0.000 0.436 268 L N 0.299 121.436 121.223 -0.143 0.000 2.093 268 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 268 L C 2.917 179.747 176.870 -0.067 0.000 1.085 268 L CA 0.828 55.562 54.840 -0.177 0.000 0.755 268 L CB -0.770 41.119 42.059 -0.284 0.000 0.904 268 L HN 0.368 nan 8.230 nan 0.000 0.435 269 C N -0.849 118.444 119.300 -0.012 0.000 2.425 269 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 269 C C 2.057 177.070 174.990 0.038 0.000 1.280 269 C CA 0.148 59.196 59.018 0.050 0.000 1.744 269 C CB -0.631 27.204 27.740 0.158 0.000 1.989 269 C HN 0.395 nan 8.230 nan 0.000 0.491 275 Q N 0.849 120.669 119.800 0.033 0.000 2.061 275 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 275 Q C 2.057 178.079 176.000 0.035 0.000 0.984 275 Q CA 2.616 58.440 55.803 0.036 0.000 0.846 275 Q CB -0.196 28.561 28.738 0.033 0.000 0.902 275 Q HN 0.718 nan 8.270 nan 0.000 0.421 276 Q N -0.354 119.466 119.800 0.033 0.000 2.172 276 Q HA -0.039 4.300 4.340 -0.001 0.000 0.200 276 Q C 1.977 177.998 176.000 0.036 0.000 0.964 276 Q CA 0.812 56.637 55.803 0.038 0.000 0.855 276 Q CB 0.042 28.804 28.738 0.041 0.000 0.918 276 Q HN 0.355 nan 8.270 nan 0.000 0.444 277 L N -0.505 120.732 121.223 0.024 0.000 2.072 277 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 277 L C 2.202 179.072 176.870 -0.000 0.000 1.079 277 L CA 0.576 55.417 54.840 0.001 0.000 0.752 277 L CB -0.256 41.795 42.059 -0.014 0.000 0.906 277 L HN 0.086 nan 8.230 nan 0.000 0.436 278 V N 0.157 120.085 119.914 0.023 0.000 2.490 278 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 278 V C 2.697 178.817 176.094 0.043 0.000 1.061 278 V CA 1.697 64.021 62.300 0.041 0.000 1.064 278 V CB -0.811 31.046 31.823 0.058 0.000 0.670 278 V HN 0.471 nan 8.190 nan 0.000 0.461 279 A N -0.333 122.512 122.820 0.042 0.000 1.969 279 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 279 A C 2.197 179.814 177.584 0.054 0.000 1.169 279 A CA 1.408 53.475 52.037 0.050 0.000 0.635 279 A CB -0.421 18.608 19.000 0.048 0.000 0.810 279 A HN 0.504 nan 8.150 nan 0.000 0.445 280 L N -0.499 120.746 121.223 0.036 0.000 2.083 280 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 280 L C 2.413 179.237 176.870 -0.078 0.000 1.083 280 L CA 0.982 55.836 54.840 0.022 0.000 0.752 280 L CB -0.488 41.586 42.059 0.025 0.000 0.899 280 L HN 0.239 nan 8.230 nan 0.000 0.433 281 V N -0.007 119.871 119.914 -0.061 0.000 2.594 281 V HA -0.228 3.891 4.120 -0.001 0.000 0.253 281 V C 2.160 178.400 176.094 0.243 0.000 1.069 281 V CA 1.581 63.911 62.300 0.051 0.000 1.082 281 V CB -0.705 31.172 31.823 0.091 0.000 0.680 281 V HN 0.479 nan 8.190 nan 0.000 0.469 282 R N 0.477 121.076 120.500 0.165 0.000 2.310 282 R HA 0.090 4.429 4.340 -0.001 0.000 0.202 282 R C 1.177 177.587 176.300 0.183 0.000 0.933 282 R CA 0.446 56.646 56.100 0.167 0.000 1.054 282 R CB -0.417 29.947 30.300 0.106 0.000 0.985 282 R HN 0.665 nan 8.270 nan 0.000 0.489 283 T N -1.261 113.426 114.554 0.222 0.000 2.726 283 T HA 0.226 4.575 4.350 -0.001 0.000 0.294 283 T C 0.557 175.428 174.700 0.285 0.000 1.013 283 T CA -0.374 61.859 62.100 0.222 0.000 0.996 283 T CB 0.622 69.615 68.868 0.208 0.000 1.016 283 T HN 0.264 nan 8.240 nan 0.000 0.529 284 E N 0.244 120.561 120.200 0.195 0.000 2.415 284 E HA 0.106 4.455 4.350 -0.001 0.000 0.260 284 E C 0.100 176.756 176.600 0.093 0.000 1.016 284 E CA -0.108 56.366 56.400 0.122 0.000 0.924 284 E CB -0.870 28.877 29.700 0.078 0.000 0.961 284 E HN 0.912 nan 8.360 nan 0.000 0.459 285 H N 1.710 120.649 119.070 -0.220 0.000 3.167 285 H HA 0.274 4.830 4.556 -0.001 0.000 0.306 285 H C 0.412 175.586 175.328 -0.256 0.000 0.965 285 H CA 1.514 57.230 56.048 -0.554 0.000 1.408 285 H CB 0.273 29.731 29.762 -0.506 0.000 1.406 285 H HN 0.731 nan 8.280 nan 0.000 0.576 286 S N 3.981 119.240 115.700 -0.736 0.000 2.615 286 S HA 0.305 4.774 4.470 -0.001 0.000 0.269 286 S C -2.392 172.105 174.600 -0.172 0.000 1.161 286 S CA -0.767 57.265 58.200 -0.281 0.000 0.817 286 S CB 1.884 65.106 63.200 0.035 0.000 1.131 286 S HN 0.435 nan 8.310 nan 0.000 0.467 287 P HA -0.072 nan 4.420 nan 0.000 0.220 287 P C 1.436 178.843 177.300 0.179 0.000 1.148 287 P CA 0.889 64.082 63.100 0.155 0.000 0.803 287 P CB -0.253 31.517 31.700 0.118 0.000 0.782 288 F N 1.567 121.573 119.950 0.092 0.000 2.141 288 F HA -0.266 4.260 4.527 -0.001 0.000 0.300 288 F C 2.317 178.195 175.800 0.131 0.000 1.079 288 F CA 1.661 59.750 58.000 0.149 0.000 1.264 288 F CB -1.133 37.942 39.000 0.125 0.000 1.011 288 F HN 0.047 nan 8.300 nan 0.000 0.487 289 H N -0.537 118.463 119.070 -0.117 0.000 2.422 289 H HA -0.193 4.363 4.556 -0.001 0.000 0.298 289 H C 2.252 177.515 175.328 -0.108 0.000 1.098 289 H CA 1.405 57.350 56.048 -0.171 0.000 1.315 289 H CB -0.301 29.449 29.762 -0.021 0.000 1.382 289 H HN 0.510 nan 8.280 nan 0.000 0.523 290 E N 0.526 120.755 120.200 0.047 0.000 2.049 290 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 290 E C 1.922 178.518 176.600 -0.007 0.000 1.007 290 E CA 1.290 57.719 56.400 0.049 0.000 0.809 290 E CB 0.054 29.684 29.700 -0.116 0.000 0.749 290 E HN 0.591 nan 8.360 nan 0.000 0.450 291 H N -0.280 118.824 119.070 0.056 0.000 2.357 291 H HA -0.103 4.452 4.556 -0.001 0.000 0.301 291 H C 2.511 177.735 175.328 -0.173 0.000 1.082 291 H CA 1.548 57.589 56.048 -0.013 0.000 1.342 291 H CB -0.684 29.111 29.762 0.055 0.000 1.389 291 H HN 0.316 nan 8.280 nan 0.000 0.511 292 V N -0.467 119.321 119.914 -0.211 0.000 2.332 292 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 292 V C 2.270 178.261 176.094 -0.172 0.000 1.055 292 V CA 1.437 63.579 62.300 -0.263 0.000 1.038 292 V CB -0.851 30.699 31.823 -0.456 0.000 0.651 292 V HN 0.122 nan 8.190 nan 0.000 0.450 293 L N 1.555 122.702 121.223 -0.126 0.000 2.179 293 L HA 0.205 4.544 4.340 -0.001 0.000 0.208 293 L C 2.719 179.374 176.870 -0.357 0.000 1.096 293 L CA 1.956 56.745 54.840 -0.086 0.000 0.779 293 L CB -1.948 40.179 42.059 0.113 0.000 0.922 293 L HN 0.500 nan 8.230 nan 0.000 0.443 294 G N -0.723 107.657 108.800 -0.700 0.000 2.402 294 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 294 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 294 G C 1.730 176.280 174.900 -0.583 0.000 1.162 294 G CA 0.825 45.114 45.100 -1.351 0.000 0.777 294 G HN 0.454 nan 8.290 nan 0.000 0.539 295 A N 0.462 123.095 122.820 -0.311 0.000 1.902 295 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 295 A C 2.352 179.842 177.584 -0.157 0.000 1.181 295 A CA 1.644 53.573 52.037 -0.179 0.000 0.623 295 A CB -0.461 18.479 19.000 -0.100 0.000 0.818 295 A HN 0.403 nan 8.150 nan 0.000 0.443 296 L N -0.341 120.792 121.223 -0.150 0.000 2.046 296 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 296 L C 2.547 179.367 176.870 -0.083 0.000 1.077 296 L CA 2.056 56.844 54.840 -0.086 0.000 0.747 296 L CB -0.818 41.212 42.059 -0.048 0.000 0.896 296 L HN 0.480 nan 8.230 nan 0.000 0.432 297 C N -1.040 118.179 119.300 -0.136 0.000 2.385 297 C HA -0.231 4.228 4.460 -0.001 0.000 0.275 297 C C 2.977 177.925 174.990 -0.069 0.000 1.207 297 C CA 1.485 60.451 59.018 -0.087 0.000 1.760 297 C CB -1.177 26.489 27.740 -0.124 0.000 2.051 297 C HN 0.675 nan 8.230 nan 0.000 0.467 298 S N 0.536 116.168 115.700 -0.113 0.000 2.382 298 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 298 S C 1.627 176.171 174.600 -0.093 0.000 1.027 298 S CA 1.185 59.328 58.200 -0.094 0.000 0.991 298 S CB -0.353 62.778 63.200 -0.114 0.000 0.823 298 S HN 0.586 nan 8.310 nan 0.000 0.469 299 L N 0.608 121.778 121.223 -0.087 0.000 2.275 299 L HA -0.015 4.324 4.340 -0.001 0.000 0.215 299 L C 2.085 178.990 176.870 0.058 0.000 1.119 299 L CA 0.674 55.472 54.840 -0.070 0.000 0.790 299 L CB -0.271 41.764 42.059 -0.040 0.000 0.919 299 L HN 0.214 nan 8.230 nan 0.000 0.443 300 V N -1.484 118.458 119.914 0.046 0.000 3.125 300 V HA -0.013 4.107 4.120 -0.001 0.000 0.249 300 V C 0.995 177.143 176.094 0.089 0.000 1.113 300 V CA 0.612 62.956 62.300 0.075 0.000 1.106 300 V CB 0.447 32.282 31.823 0.021 0.000 0.768 300 V HN 0.271 nan 8.190 nan 0.000 0.468 301 T N 2.081 116.671 114.554 0.060 0.000 2.784 301 T HA 0.062 4.411 4.350 -0.001 0.000 0.291 301 T C 0.031 174.789 174.700 0.095 0.000 0.942 301 T CA 0.236 62.369 62.100 0.056 0.000 1.161 301 T CB -0.182 68.701 68.868 0.025 0.000 0.885 301 T HN 0.514 nan 8.240 nan 0.000 0.534 302 D N 2.004 122.457 120.400 0.088 0.000 2.697 302 D HA -0.199 4.440 4.640 -0.001 0.000 0.238 302 D C -0.601 175.824 176.300 0.207 0.000 1.152 302 D CA 0.885 54.944 54.000 0.098 0.000 0.666 302 D CB -1.091 39.753 40.800 0.073 0.000 1.037 302 D HN 0.535 nan 8.370 nan 0.000 0.423 303 F N -0.732 119.199 119.950 -0.032 0.000 3.483 303 F HA 0.263 4.789 4.527 -0.001 0.000 0.402 303 F C -2.218 173.560 175.800 -0.038 0.000 1.202 303 F CA -1.729 56.250 58.000 -0.034 0.000 1.337 303 F CB 1.310 40.289 39.000 -0.035 0.000 2.157 303 F HN -0.264 nan 8.300 nan 0.000 0.723 304 P HA -0.263 nan 4.420 nan 0.000 0.216 304 P C 1.686 178.807 177.300 -0.297 0.000 1.157 304 P CA 1.572 64.507 63.100 -0.275 0.000 0.880 304 P CB 0.138 31.687 31.700 -0.252 0.000 0.791 305 Q N -0.478 119.018 119.800 -0.507 0.000 2.096 305 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 305 Q C 2.204 178.164 176.000 -0.067 0.000 0.982 305 Q CA 2.143 57.778 55.803 -0.280 0.000 0.850 305 Q CB -1.056 27.501 28.738 -0.303 0.000 0.901 305 Q HN 0.212 nan 8.270 nan 0.000 0.422 306 G N -0.035 108.814 108.800 0.082 0.000 2.418 306 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 306 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 306 G C 1.424 176.348 174.900 0.040 0.000 1.158 306 G CA 0.968 46.173 45.100 0.175 0.000 0.771 306 G HN 0.303 nan 8.290 nan 0.000 0.545 307 V N 0.865 120.771 119.914 -0.014 0.000 2.343 307 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 307 V C 2.949 178.987 176.094 -0.093 0.000 1.051 307 V CA 2.085 64.336 62.300 -0.082 0.000 1.036 307 V CB -0.481 31.282 31.823 -0.101 0.000 0.654 307 V HN 0.344 nan 8.190 nan 0.000 0.451 308 R N -0.251 120.204 120.500 -0.075 0.000 2.075 308 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 308 R C 2.306 178.593 176.300 -0.023 0.000 1.126 308 R CA 1.249 57.316 56.100 -0.056 0.000 0.963 308 R CB -0.387 29.879 30.300 -0.056 0.000 0.858 308 R HN 0.498 nan 8.270 nan 0.000 0.435 309 E N 0.663 120.860 120.200 -0.006 0.000 2.085 309 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 309 E C 2.111 178.733 176.600 0.038 0.000 0.994 309 E CA 1.078 57.491 56.400 0.021 0.000 0.801 309 E CB -0.414 29.306 29.700 0.033 0.000 0.743 309 E HN 0.333 nan 8.360 nan 0.000 0.453 310 C N 0.366 119.679 119.300 0.022 0.000 2.419 310 C HA -0.077 4.383 4.460 -0.001 0.000 0.281 310 C C 2.489 177.559 174.990 0.134 0.000 1.336 310 C CA 0.501 59.552 59.018 0.054 0.000 1.770 310 C CB -0.835 26.889 27.740 -0.026 0.000 1.929 310 C HN 0.347 nan 8.230 nan 0.000 0.509 311 R N 0.338 120.864 120.500 0.044 0.000 2.300 311 R HA 0.058 4.397 4.340 -0.001 0.000 0.199 311 R C 0.361 176.755 176.300 0.156 0.000 0.920 311 R CA 0.016 56.194 56.100 0.130 0.000 1.046 311 R CB -0.033 30.256 30.300 -0.019 0.000 0.984 311 R HN 0.531 nan 8.270 nan 0.000 0.493 312 E N 1.698 121.959 120.200 0.101 0.000 2.608 312 E HA -0.076 4.273 4.350 -0.001 0.000 0.259 312 E C -1.688 174.967 176.600 0.091 0.000 0.951 312 E CA -0.816 55.630 56.400 0.078 0.000 0.945 312 E CB 0.549 30.283 29.700 0.056 0.000 0.916 312 E HN 0.056 nan 8.360 nan 0.000 0.477 313 P HA -0.122 nan 4.420 nan 0.000 0.221 313 P C 1.168 178.491 177.300 0.038 0.000 1.150 313 P CA 0.917 64.050 63.100 0.055 0.000 0.800 313 P CB 0.291 32.016 31.700 0.041 0.000 0.787 314 E N -0.233 119.988 120.200 0.036 0.000 2.204 314 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 314 E C 1.897 178.516 176.600 0.032 0.000 0.989 314 E CA 0.422 56.839 56.400 0.028 0.000 0.824 314 E CB -0.390 29.326 29.700 0.027 0.000 0.756 314 E HN 0.166 nan 8.360 nan 0.000 0.477 315 L N -0.235 121.016 121.223 0.047 0.000 2.093 315 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 315 L C 1.490 178.385 176.870 0.042 0.000 1.085 315 L CA 1.138 56.011 54.840 0.055 0.000 0.755 315 L CB -0.375 41.734 42.059 0.084 0.000 0.904 315 L HN 0.489 nan 8.230 nan 0.000 0.435 316 G N -0.114 108.702 108.800 0.026 0.000 2.203 316 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 316 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 316 G C 0.786 175.666 174.900 -0.033 0.000 1.012 316 G CA 0.656 45.747 45.100 -0.015 0.000 0.749 316 G HN 0.365 nan 8.290 nan 0.000 0.512 317 L N 0.426 121.650 121.223 0.003 0.000 2.046 317 L HA 0.114 4.453 4.340 -0.001 0.000 0.208 317 L C 2.462 179.245 176.870 -0.145 0.000 1.077 317 L CA 2.978 57.835 54.840 0.028 0.000 0.747 317 L CB -0.430 41.759 42.059 0.217 0.000 0.896 317 L HN 0.516 nan 8.230 nan 0.000 0.432 318 E N -0.458 119.401 120.200 -0.568 0.000 2.058 318 E HA -0.336 4.013 4.350 -0.001 0.000 0.194 318 E C 2.105 178.521 176.600 -0.306 0.000 0.997 318 E CA 1.659 57.571 56.400 -0.814 0.000 0.801 318 E CB -0.177 28.744 29.700 -1.298 0.000 0.746 318 E HN 0.711 nan 8.360 nan 0.000 0.450 319 E N 0.041 120.109 120.200 -0.219 0.000 2.085 319 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 319 E C 2.218 178.802 176.600 -0.026 0.000 0.994 319 E CA 1.029 57.364 56.400 -0.109 0.000 0.801 319 E CB -0.137 29.504 29.700 -0.097 0.000 0.743 319 E HN 0.232 nan 8.360 nan 0.000 0.453 320 L N 0.727 121.944 121.223 -0.009 0.000 2.017 320 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 320 L C 2.305 179.223 176.870 0.079 0.000 1.073 320 L CA 1.526 56.405 54.840 0.065 0.000 0.745 320 L CB -0.405 41.693 42.059 0.066 0.000 0.894 320 L HN 0.279 nan 8.230 nan 0.000 0.432 321 L N -1.282 119.969 121.223 0.046 0.000 2.017 321 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 321 L C 2.710 179.610 176.870 0.050 0.000 1.073 321 L CA 1.307 56.186 54.840 0.065 0.000 0.745 321 L CB -0.534 41.583 42.059 0.097 0.000 0.894 321 L HN 0.195 nan 8.230 nan 0.000 0.432 322 R N -1.181 119.336 120.500 0.028 0.000 2.096 322 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 322 R C 2.325 178.667 176.300 0.070 0.000 1.127 322 R CA 1.412 57.532 56.100 0.034 0.000 0.968 322 R CB -0.482 29.823 30.300 0.008 0.000 0.861 322 R HN 0.367 nan 8.270 nan 0.000 0.440 323 H N 0.755 119.807 119.070 -0.030 0.000 2.363 323 H HA -0.041 4.514 4.556 -0.002 0.000 0.301 323 H C 2.078 177.381 175.328 -0.042 0.000 1.074 323 H CA 1.629 57.657 56.048 -0.033 0.000 1.354 323 H CB 0.073 29.817 29.762 -0.031 0.000 1.397 323 H HN -0.113 nan 8.280 nan 0.000 0.516 324 R N -0.019 120.433 120.500 -0.080 0.000 2.081 324 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 324 R C 2.452 178.676 176.300 -0.128 0.000 1.131 324 R CA 1.678 57.684 56.100 -0.158 0.000 0.960 324 R CB -1.264 29.010 30.300 -0.043 0.000 0.856 324 R HN 0.437 nan 8.270 nan 0.000 0.436 325 C N 0.499 119.770 119.300 -0.047 0.000 2.413 325 C HA -0.127 4.333 4.460 -0.001 0.000 0.276 325 C C 2.674 177.632 174.990 -0.053 0.000 1.248 325 C CA 1.343 60.344 59.018 -0.028 0.000 1.742 325 C CB -0.909 26.835 27.740 0.006 0.000 2.017 325 C HN 0.657 nan 8.230 nan 0.000 0.481 326 Q N 0.102 119.863 119.800 -0.066 0.000 2.079 326 Q HA -0.208 4.132 4.340 -0.001 0.000 0.200 326 Q C 2.173 178.108 176.000 -0.109 0.000 0.974 326 Q CA 1.509 57.273 55.803 -0.065 0.000 0.840 326 Q CB -0.272 28.451 28.738 -0.025 0.000 0.898 326 Q HN 0.627 nan 8.270 nan 0.000 0.430 327 L N 0.361 121.466 121.223 -0.196 0.000 2.083 327 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 327 L C 1.876 178.687 176.870 -0.098 0.000 1.083 327 L CA 1.577 56.294 54.840 -0.205 0.000 0.752 327 L CB -0.158 41.676 42.059 -0.375 0.000 0.899 327 L HN 0.292 nan 8.230 nan 0.000 0.433 328 L N -1.674 119.486 121.223 -0.106 0.000 2.307 328 L HA -0.017 4.322 4.340 -0.001 0.000 0.211 328 L C 2.401 179.297 176.870 0.043 0.000 1.099 328 L CA 0.211 55.045 54.840 -0.010 0.000 0.816 328 L CB -0.427 41.604 42.059 -0.046 0.000 0.952 328 L HN 0.251 nan 8.230 nan 0.000 0.455 329 Q N 1.158 120.950 119.800 -0.014 0.000 2.250 329 Q HA -0.270 4.069 4.340 -0.001 0.000 0.215 329 Q C 1.034 177.004 176.000 -0.050 0.000 1.002 329 Q CA 1.786 57.574 55.803 -0.025 0.000 0.910 329 Q CB -0.095 28.620 28.738 -0.038 0.000 0.939 329 Q HN 0.494 nan 8.270 nan 0.000 0.416 330 Q N -0.552 119.177 119.800 -0.120 0.000 2.354 330 Q HA 0.164 4.503 4.340 -0.001 0.000 0.372 330 Q C -1.078 174.627 176.000 -0.491 0.000 0.923 330 Q CA -0.146 55.512 55.803 -0.241 0.000 1.123 330 Q CB 0.782 29.364 28.738 -0.259 0.000 1.298 330 Q HN 0.292 nan 8.270 nan 0.000 0.419 331 H N 0.094 119.191 119.070 0.046 0.000 3.059 331 H HA 0.044 4.600 4.556 -0.001 0.000 0.302 331 H C 0.070 175.457 175.328 0.099 0.000 1.264 331 H CA -0.172 55.942 56.048 0.110 0.000 1.615 331 H CB 0.840 30.749 29.762 0.245 0.000 1.795 331 H HN 0.370 nan 8.280 nan 0.000 0.556 332 E N 2.324 122.593 120.200 0.115 0.000 2.267 332 E HA -0.156 4.194 4.350 -0.001 0.000 0.197 332 E C 1.394 178.013 176.600 0.032 0.000 0.998 332 E CA 0.998 57.433 56.400 0.058 0.000 0.830 332 E CB 0.466 30.178 29.700 0.020 0.000 0.751 332 E HN 0.630 nan 8.360 nan 0.000 0.491 333 E N -0.427 119.786 120.200 0.021 0.000 2.516 333 E HA -0.180 4.169 4.350 -0.001 0.000 0.199 333 E C 0.207 176.605 176.600 -0.336 0.000 1.069 333 E CA 0.675 56.979 56.400 -0.160 0.000 0.876 333 E CB -0.248 29.310 29.700 -0.236 0.000 0.843 333 E HN 0.494 nan 8.360 nan 0.000 0.530 334 Y N 0.534 120.863 120.300 0.048 0.000 2.720 334 Y HA 0.215 4.764 4.550 -0.002 0.000 0.268 334 Y C 2.037 177.942 175.900 0.008 0.000 1.142 334 Y CA -0.436 57.689 58.100 0.041 0.000 1.193 334 Y CB 0.774 39.278 38.460 0.073 0.000 1.176 334 Y HN 0.004 nan 8.280 nan 0.000 0.542 335 Q N 0.547 120.387 119.800 0.068 0.000 2.124 335 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 335 Q C 2.037 178.000 176.000 -0.063 0.000 0.977 335 Q CA 1.581 57.391 55.803 0.010 0.000 0.850 335 Q CB 0.242 28.968 28.738 -0.020 0.000 0.901 335 Q HN 0.403 nan 8.270 nan 0.000 0.429 336 E N 0.352 120.491 120.200 -0.102 0.000 2.047 336 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 336 E C 1.774 178.162 176.600 -0.355 0.000 0.987 336 E CA 1.146 57.374 56.400 -0.287 0.000 0.799 336 E CB -0.012 29.548 29.700 -0.234 0.000 0.752 336 E HN 0.474 nan 8.360 nan 0.000 0.449 337 E N 0.537 120.722 120.200 -0.026 0.000 2.058 337 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 337 E C 2.297 178.961 176.600 0.107 0.000 0.997 337 E CA 0.992 57.485 56.400 0.155 0.000 0.801 337 E CB -0.132 29.733 29.700 0.274 0.000 0.746 337 E HN 0.066 nan 8.360 nan 0.000 0.450 338 L N 1.704 122.962 121.223 0.059 0.000 1.997 338 L HA -0.246 4.094 4.340 -0.001 0.000 0.216 338 L C 2.308 179.188 176.870 0.016 0.000 1.074 338 L CA 2.483 57.345 54.840 0.038 0.000 0.763 338 L CB -0.776 41.299 42.059 0.026 0.000 0.890 338 L HN 0.170 nan 8.230 nan 0.000 0.434 339 E N -0.767 119.392 120.200 -0.069 0.000 2.150 339 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 339 E C 2.037 178.638 176.600 0.001 0.000 0.985 339 E CA 1.387 57.741 56.400 -0.077 0.000 0.814 339 E CB -0.522 29.086 29.700 -0.152 0.000 0.752 339 E HN 0.613 nan 8.360 nan 0.000 0.466 340 F N -0.442 119.539 119.950 0.052 0.000 2.102 340 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 340 F C 2.591 178.426 175.800 0.058 0.000 1.105 340 F CA 0.739 58.770 58.000 0.051 0.000 1.239 340 F CB -0.460 38.571 39.000 0.051 0.000 0.991 340 F HN 0.138 nan 8.300 nan 0.000 0.474 341 C N 0.270 119.714 119.300 0.240 0.000 2.413 341 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 341 C C 2.605 177.678 174.990 0.139 0.000 1.248 341 C CA 1.148 60.266 59.018 0.168 0.000 1.742 341 C CB -1.039 26.775 27.740 0.123 0.000 2.017 341 C HN 0.482 nan 8.230 nan 0.000 0.481 342 E N 0.464 120.730 120.200 0.110 0.000 2.106 342 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 342 E C 2.202 178.861 176.600 0.099 0.000 0.984 342 E CA 1.007 57.460 56.400 0.088 0.000 0.806 342 E CB -0.178 29.555 29.700 0.055 0.000 0.750 342 E HN 0.608 nan 8.360 nan 0.000 0.458 343 K N 1.083 121.552 120.400 0.116 0.000 2.057 343 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 343 K C 2.104 178.768 176.600 0.106 0.000 1.049 343 K CA 0.871 57.226 56.287 0.113 0.000 0.931 343 K CB -0.044 32.544 32.500 0.148 0.000 0.714 343 K HN 0.050 nan 8.250 nan 0.000 0.440 344 L N 0.928 122.228 121.223 0.129 0.000 2.079 344 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 344 L C 2.384 179.337 176.870 0.137 0.000 1.081 344 L CA 1.053 55.962 54.840 0.116 0.000 0.752 344 L CB -0.328 41.818 42.059 0.145 0.000 0.896 344 L HN 0.245 nan 8.230 nan 0.000 0.433 345 L N -0.982 120.350 121.223 0.182 0.000 2.017 345 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 345 L C 2.683 179.645 176.870 0.153 0.000 1.073 345 L CA 1.348 56.329 54.840 0.235 0.000 0.745 345 L CB -0.389 41.778 42.059 0.181 0.000 0.894 345 L HN 0.313 nan 8.230 nan 0.000 0.432 346 Q N -0.918 118.939 119.800 0.096 0.000 2.084 346 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 346 Q C 2.160 178.176 176.000 0.025 0.000 0.978 346 Q CA 2.111 57.951 55.803 0.061 0.000 0.844 346 Q CB -0.177 28.591 28.738 0.051 0.000 0.898 346 Q HN 0.457 nan 8.270 nan 0.000 0.426 347 T N -0.526 114.033 114.554 0.009 0.000 2.812 347 T HA -0.111 4.238 4.350 -0.001 0.000 0.264 347 T C 1.868 176.499 174.700 -0.115 0.000 1.042 347 T CA 1.158 63.238 62.100 -0.033 0.000 1.140 347 T CB -0.149 68.709 68.868 -0.018 0.000 0.870 347 T HN 0.350 nan 8.240 nan 0.000 0.445 348 C N -0.444 118.725 119.300 -0.218 0.000 2.609 348 C HA 0.382 4.841 4.460 -0.001 0.000 0.305 348 C C 1.218 175.773 174.990 -0.724 0.000 1.319 348 C CA -0.441 58.233 59.018 -0.574 0.000 1.793 348 C CB -0.680 26.519 27.740 -0.901 0.000 2.260 348 C HN 0.512 nan 8.230 nan 0.000 0.535 349 F N 0.734 120.698 119.950 0.023 0.000 2.815 349 F HA 0.348 4.874 4.527 -0.002 0.000 0.335 349 F C 0.565 176.376 175.800 0.019 0.000 1.179 349 F CA 0.011 58.023 58.000 0.020 0.000 1.204 349 F CB 0.168 39.182 39.000 0.024 0.000 1.050 349 F HN 0.012 nan 8.300 nan 0.000 0.510 350 S N 0.000 115.768 115.700 0.113 0.000 2.498 350 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 350 S CA 0.000 58.249 58.200 0.082 0.000 1.107 350 S CB 0.000 63.252 63.200 0.087 0.000 0.593 350 S HN 0.000 nan 8.310 nan 0.000 0.517