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 2fyb_1_A DATA FIRST_RESID 121 DATA SEQUENCE GRGSASLPAc PEESPLLVGP MLIEFNMPVD LELVAKQNPN VKMGGRYAPR DATA SEQUENCE DcVSPHKVAI IIPFRNRQEH LKYWLYYLHP VLQRQQLDYG IYVINQAGDT DATA SEQUENCE IFNRAKLLNV GFQEALKDYD YTcFVFSDVD LIPMNDHNAY RcFSQPRHIS DATA SEQUENCE VAMDKFGFSL PYVQYFGGVS ALSKQQFLTI NGFPNNYWGW GGEDDDIFNR DATA SEQUENCE LVFRGMSISR PNAVVGTTRH IRHSXXXXXX PNPQRFDRIA HTKETMLSDG DATA SEQUENCE LNSLTYQVLD VQRYPLYTQI TVDIGTPS 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 121 G C 0.000 174.899 174.900 -0.001 0.000 0.946 121 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 122 R N 0.306 120.806 120.500 -0.001 0.000 2.577 122 R HA 0.856 5.203 4.340 0.013 0.000 0.269 122 R C 0.508 176.806 176.300 -0.002 0.000 1.084 122 R CA -0.053 56.046 56.100 -0.002 0.000 1.163 122 R CB 0.948 31.247 30.300 -0.002 0.000 1.100 122 R HN 0.976 nan 8.270 nan 0.000 0.547 123 G N -0.711 108.087 108.800 -0.003 0.000 2.337 123 G HA2 0.172 4.139 3.960 0.013 0.000 0.310 123 G HA3 0.172 4.139 3.960 0.013 0.000 0.310 123 G C -1.309 173.589 174.900 -0.004 0.000 1.534 123 G CA -0.537 44.561 45.100 -0.003 0.000 0.982 123 G HN 0.646 nan 8.290 nan 0.000 0.672 124 S N -0.571 115.126 115.700 -0.005 0.000 2.549 124 S HA 0.709 5.186 4.470 0.013 0.000 0.283 124 S C 0.580 175.177 174.600 -0.006 0.000 1.320 124 S CA 0.940 59.136 58.200 -0.006 0.000 1.058 124 S CB 0.434 63.630 63.200 -0.006 0.000 0.882 124 S HN 2.162 nan 8.310 nan 0.000 0.498 125 A N 3.994 126.810 122.820 -0.006 0.000 2.539 125 A HA 0.715 5.043 4.320 0.013 0.000 0.296 125 A C -0.186 177.394 177.584 -0.008 0.000 1.073 125 A CA -0.760 51.273 52.037 -0.007 0.000 0.700 125 A CB 1.579 20.576 19.000 -0.005 0.000 1.296 125 A HN 0.750 nan 8.150 nan 0.000 0.405 126 S N 0.481 116.175 115.700 -0.009 0.000 2.617 126 S HA 0.502 4.979 4.470 0.013 0.000 0.269 126 S C 0.301 174.894 174.600 -0.010 0.000 1.292 126 S CA -0.485 57.708 58.200 -0.011 0.000 1.010 126 S CB 0.450 63.643 63.200 -0.012 0.000 0.944 126 S HN 0.551 nan 8.310 nan 0.000 0.536 127 L N 3.338 124.553 121.223 -0.013 0.000 2.461 127 L HA 0.238 4.585 4.340 0.013 0.000 0.272 127 L C -1.558 175.306 176.870 -0.011 0.000 1.197 127 L CA -1.365 53.468 54.840 -0.012 0.000 0.836 127 L CB 0.022 42.071 42.059 -0.016 0.000 1.105 127 L HN 0.450 nan 8.230 nan 0.000 0.477 128 P HA 0.202 nan 4.420 nan 0.000 0.276 128 P C -0.939 176.356 177.300 -0.008 0.000 1.252 128 P CA -0.586 62.511 63.100 -0.006 0.000 0.802 128 P CB 1.000 32.700 31.700 -0.000 0.000 1.035 129 A N 1.189 124.002 122.820 -0.011 0.000 2.425 129 A HA 0.215 4.542 4.320 0.013 0.000 0.242 129 A C 0.560 178.140 177.584 -0.007 0.000 1.077 129 A CA -0.350 51.676 52.037 -0.019 0.000 0.781 129 A CB -0.491 18.493 19.000 -0.027 0.000 1.020 129 A HN 0.678 nan 8.150 nan 0.000 0.494 130 c N 2.641 121.238 118.600 -0.005 0.000 2.657 130 c HA 0.413 4.991 4.570 0.013 0.000 0.404 130 c C -1.394 172.710 174.090 0.023 0.000 1.291 130 c CA -0.530 55.811 56.329 0.020 0.000 2.218 130 c CB -0.394 42.142 42.510 0.043 0.000 2.687 130 c HN 0.770 nan 8.230 nan 0.000 0.634 131 P HA 0.074 nan 4.420 nan 0.000 0.270 131 P C 0.404 177.742 177.300 0.064 0.000 1.223 131 P CA 0.243 63.370 63.100 0.044 0.000 0.785 131 P CB 0.553 32.281 31.700 0.046 0.000 0.923 132 E N 0.894 121.133 120.200 0.065 0.000 2.114 132 E HA -0.219 4.139 4.350 0.013 0.000 0.199 132 E C 0.441 177.110 176.600 0.115 0.000 1.008 132 E CA 1.615 58.068 56.400 0.088 0.000 0.810 132 E CB 0.032 29.780 29.700 0.080 0.000 0.739 132 E HN 0.637 nan 8.360 nan 0.000 0.456 133 E N -0.633 119.627 120.200 0.100 0.000 2.248 133 E HA 0.299 4.656 4.350 0.013 0.000 0.267 133 E C -1.349 175.296 176.600 0.075 0.000 0.877 133 E CA -0.600 55.861 56.400 0.101 0.000 0.759 133 E CB 1.537 31.307 29.700 0.117 0.000 1.182 133 E HN 0.069 nan 8.360 nan 0.000 0.418 134 S N 3.958 119.692 115.700 0.058 0.000 2.549 134 S HA 0.151 4.629 4.470 0.013 0.000 0.283 134 S C -1.461 173.151 174.600 0.021 0.000 1.320 134 S CA -1.066 57.157 58.200 0.038 0.000 1.058 134 S CB 0.801 64.014 63.200 0.022 0.000 0.882 134 S HN 0.521 nan 8.310 nan 0.000 0.498 135 P HA 0.085 nan 4.420 nan 0.000 0.249 135 P C 0.804 178.107 177.300 0.006 0.000 1.229 135 P CA 0.432 63.545 63.100 0.023 0.000 0.788 135 P CB 0.037 31.753 31.700 0.027 0.000 1.072 136 L N -0.976 120.243 121.223 -0.008 0.000 2.591 136 L HA 0.134 4.481 4.340 0.013 0.000 0.228 136 L C 1.236 178.071 176.870 -0.059 0.000 1.133 136 L CA -0.147 54.679 54.840 -0.023 0.000 0.880 136 L CB -0.482 41.567 42.059 -0.017 0.000 1.033 136 L HN -0.102 nan 8.230 nan 0.000 0.450 137 L N 0.631 121.797 121.223 -0.096 0.000 2.485 137 L HA 0.008 4.356 4.340 0.013 0.000 0.275 137 L C 1.378 178.177 176.870 -0.119 0.000 1.207 137 L CA -0.166 54.562 54.840 -0.187 0.000 0.855 137 L CB 0.891 42.695 42.059 -0.426 0.000 1.114 137 L HN 0.007 nan 8.230 nan 0.000 0.485 138 V N -0.814 119.036 119.914 -0.105 0.000 3.661 138 V HA 0.505 4.633 4.120 0.013 0.000 0.271 138 V C 0.987 177.096 176.094 0.026 0.000 1.315 138 V CA 0.532 62.814 62.300 -0.030 0.000 1.072 138 V CB -0.261 31.540 31.823 -0.038 0.000 0.830 138 V HN 1.140 nan 8.190 nan 0.000 0.443 139 G N 1.427 110.244 108.800 0.028 0.000 2.554 139 G HA2 -0.187 3.780 3.960 0.013 0.000 0.253 139 G HA3 -0.187 3.780 3.960 0.013 0.000 0.253 139 G C -2.452 172.486 174.900 0.064 0.000 1.172 139 G CA -0.091 45.112 45.100 0.171 0.000 0.950 139 G HN 0.661 nan 8.290 nan 0.000 0.557 140 P HA 0.390 nan 4.420 nan 0.000 0.268 140 P C -0.434 176.846 177.300 -0.033 0.000 1.205 140 P CA 0.653 63.746 63.100 -0.012 0.000 0.771 140 P CB 0.556 32.241 31.700 -0.025 0.000 0.858 141 M N 2.141 121.706 119.600 -0.057 0.000 2.446 141 M HA 0.311 4.798 4.480 0.013 0.000 0.294 141 M C -0.556 175.684 176.300 -0.100 0.000 1.158 141 M CA -1.132 54.126 55.300 -0.071 0.000 0.899 141 M CB 2.508 35.055 32.600 -0.089 0.000 1.687 141 M HN 0.127 nan 8.290 nan 0.000 0.455 142 L N 4.576 125.750 121.223 -0.082 0.000 2.278 142 L HA 0.464 4.811 4.340 0.013 0.000 0.287 142 L C -1.144 175.618 176.870 -0.180 0.000 1.072 142 L CA 0.011 54.787 54.840 -0.107 0.000 0.819 142 L CB 0.288 42.313 42.059 -0.057 0.000 1.176 142 L HN 0.472 nan 8.230 nan 0.000 0.435 143 I N 5.893 126.262 120.570 -0.335 0.000 2.330 143 I HA 0.373 4.550 4.170 0.013 0.000 0.289 143 I C -0.031 175.636 176.117 -0.750 0.000 1.001 143 I CA -0.288 60.607 61.300 -0.676 0.000 1.193 143 I CB 1.008 38.549 38.000 -0.765 0.000 1.345 143 I HN 0.708 nan 8.210 nan 0.000 0.461 144 E N 5.556 125.367 120.200 -0.649 0.000 2.317 144 E HA 0.536 4.894 4.350 0.013 0.000 0.270 144 E C -1.437 174.737 176.600 -0.710 0.000 0.885 144 E CA -0.647 55.365 56.400 -0.646 0.000 0.760 144 E CB 2.031 31.594 29.700 -0.229 0.000 1.227 144 E HN 0.368 nan 8.360 nan 0.000 0.434 145 F N 1.658 121.442 119.950 -0.277 0.000 2.879 145 F HA 0.229 4.765 4.527 0.015 0.000 0.354 145 F C 0.682 176.350 175.800 -0.220 0.000 1.291 145 F CA -0.775 56.830 58.000 -0.658 0.000 1.238 145 F CB 0.464 39.047 39.000 -0.695 0.000 1.005 145 F HN 0.429 nan 8.300 nan 0.000 0.508 146 N N 0.837 119.580 118.700 0.071 0.000 2.238 146 N HA 0.103 4.850 4.740 0.013 0.000 0.235 146 N C -0.164 175.426 175.510 0.134 0.000 1.209 146 N CA -0.078 53.041 53.050 0.115 0.000 0.879 146 N CB 0.334 38.850 38.487 0.048 0.000 1.136 146 N HN 0.187 nan 8.380 nan 0.000 0.517 147 M N -0.815 118.903 119.600 0.198 0.000 2.619 147 M HA 0.710 5.198 4.480 0.013 0.000 0.297 147 M C -3.155 173.204 176.300 0.098 0.000 1.229 147 M CA -1.758 53.607 55.300 0.109 0.000 0.860 147 M CB 1.195 33.813 32.600 0.031 0.000 1.741 147 M HN -0.269 nan 8.290 nan 0.000 0.462 148 P HA 0.496 nan 4.420 nan 0.000 0.277 148 P C -1.086 176.101 177.300 -0.189 0.000 1.240 148 P CA -0.358 62.689 63.100 -0.089 0.000 0.798 148 P CB 1.371 33.035 31.700 -0.061 0.000 0.979 149 V N 1.996 121.750 119.914 -0.267 0.000 2.604 149 V HA 0.287 4.415 4.120 0.013 0.000 0.305 149 V C -0.256 175.738 176.094 -0.166 0.000 1.043 149 V CA -0.318 61.807 62.300 -0.292 0.000 0.888 149 V CB 1.834 33.415 31.823 -0.404 0.000 0.995 149 V HN 0.587 nan 8.190 nan 0.000 0.429 150 D N 3.640 123.977 120.400 -0.104 0.000 2.453 150 D HA 0.363 5.011 4.640 0.013 0.000 0.238 150 D C 0.847 177.137 176.300 -0.016 0.000 1.088 150 D CA -0.362 53.606 54.000 -0.053 0.000 0.854 150 D CB 1.680 42.459 40.800 -0.036 0.000 1.076 150 D HN 0.394 nan 8.370 nan 0.000 0.533 151 L N 2.812 124.030 121.223 -0.008 0.000 2.191 151 L HA -0.131 4.216 4.340 0.013 0.000 0.212 151 L C 1.934 178.818 176.870 0.025 0.000 1.103 151 L CA 0.974 55.830 54.840 0.026 0.000 0.769 151 L CB -0.097 41.984 42.059 0.036 0.000 0.908 151 L HN 0.477 nan 8.230 nan 0.000 0.438 152 E N 0.190 120.396 120.200 0.010 0.000 2.106 152 E HA -0.225 4.133 4.350 0.013 0.000 0.192 152 E C 2.295 178.900 176.600 0.008 0.000 0.984 152 E CA 0.842 57.247 56.400 0.008 0.000 0.806 152 E CB -0.092 29.610 29.700 0.003 0.000 0.750 152 E HN 0.472 nan 8.360 nan 0.000 0.458 153 L N 1.082 122.312 121.223 0.011 0.000 2.056 153 L HA -0.144 4.203 4.340 0.013 0.000 0.207 153 L C 2.369 179.255 176.870 0.026 0.000 1.078 153 L CA 0.845 55.694 54.840 0.016 0.000 0.749 153 L CB -0.059 42.011 42.059 0.019 0.000 0.901 153 L HN 0.036 nan 8.230 nan 0.000 0.433 154 V N 0.368 120.309 119.914 0.046 0.000 2.287 154 V HA -0.315 3.812 4.120 0.013 0.000 0.248 154 V C 2.837 178.929 176.094 -0.003 0.000 1.053 154 V CA 1.790 64.122 62.300 0.053 0.000 1.027 154 V CB -1.100 30.786 31.823 0.104 0.000 0.646 154 V HN 0.583 nan 8.190 nan 0.000 0.447 155 A N -0.375 122.441 122.820 -0.006 0.000 1.902 155 A HA -0.255 4.073 4.320 0.013 0.000 0.217 155 A C 2.303 179.867 177.584 -0.033 0.000 1.181 155 A CA 2.059 54.076 52.037 -0.034 0.000 0.623 155 A CB -0.481 18.509 19.000 -0.016 0.000 0.818 155 A HN 0.540 nan 8.150 nan 0.000 0.443 156 K N -0.557 119.833 120.400 -0.017 0.000 2.097 156 K HA -0.175 4.153 4.320 0.013 0.000 0.206 156 K C 2.116 178.703 176.600 -0.021 0.000 1.049 156 K CA 1.676 57.953 56.287 -0.016 0.000 0.933 156 K CB -0.174 32.321 32.500 -0.007 0.000 0.717 156 K HN 0.640 nan 8.250 nan 0.000 0.442 157 Q N -0.023 119.763 119.800 -0.023 0.000 2.435 157 Q HA 0.020 4.368 4.340 0.013 0.000 0.207 157 Q C 0.155 176.122 176.000 -0.055 0.000 0.956 157 Q CA 0.460 56.242 55.803 -0.034 0.000 0.917 157 Q CB 0.313 29.031 28.738 -0.034 0.000 0.997 157 Q HN 0.218 nan 8.270 nan 0.000 0.497 158 N N 0.872 119.534 118.700 -0.064 0.000 2.696 158 N HA 0.114 4.862 4.740 0.013 0.000 0.308 158 N C -2.159 173.310 175.510 -0.068 0.000 1.915 158 N CA -0.832 52.166 53.050 -0.087 0.000 0.906 158 N CB 1.151 39.556 38.487 -0.136 0.000 1.284 158 N HN 0.125 nan 8.380 nan 0.000 0.488 159 P HA -0.098 nan 4.420 nan 0.000 0.221 159 P C 0.596 177.895 177.300 -0.002 0.000 1.145 159 P CA 1.130 64.217 63.100 -0.022 0.000 0.795 159 P CB 0.479 32.171 31.700 -0.013 0.000 0.775 160 N N -0.356 118.362 118.700 0.030 0.000 2.467 160 N HA 0.019 4.767 4.740 0.013 0.000 0.184 160 N C 0.306 175.904 175.510 0.147 0.000 1.106 160 N CA 0.223 53.337 53.050 0.107 0.000 0.892 160 N CB -0.065 38.564 38.487 0.237 0.000 0.969 160 N HN 0.096 nan 8.380 nan 0.000 0.454 161 V N 2.112 122.053 119.914 0.045 0.000 2.455 161 V HA 0.089 4.216 4.120 0.013 0.000 0.273 161 V C 0.576 176.645 176.094 -0.042 0.000 1.045 161 V CA -0.330 61.969 62.300 -0.001 0.000 0.976 161 V CB 0.697 32.413 31.823 -0.178 0.000 0.993 161 V HN 0.024 nan 8.190 nan 0.000 0.475 162 K N 3.519 123.889 120.400 -0.049 0.000 2.098 162 K HA 0.488 4.816 4.320 0.013 0.000 0.244 162 K C 0.082 176.641 176.600 -0.067 0.000 1.014 162 K CA -0.980 55.268 56.287 -0.064 0.000 0.917 162 K CB 0.522 32.971 32.500 -0.085 0.000 1.072 162 K HN 0.551 nan 8.250 nan 0.000 0.477 163 M N 1.397 120.958 119.600 -0.065 0.000 2.243 163 M HA -0.023 4.464 4.480 0.013 0.000 0.365 163 M C 0.826 177.079 176.300 -0.079 0.000 1.327 163 M CA 1.648 56.907 55.300 -0.068 0.000 0.918 163 M CB -0.777 31.780 32.600 -0.071 0.000 1.894 163 M HN 0.854 nan 8.290 nan 0.000 0.473 164 G N 2.761 111.512 108.800 -0.083 0.000 2.157 164 G HA2 -0.061 3.907 3.960 0.013 0.000 0.248 164 G HA3 -0.061 3.907 3.960 0.013 0.000 0.248 164 G C 1.061 175.930 174.900 -0.052 0.000 0.979 164 G CA 0.465 45.503 45.100 -0.103 0.000 0.650 164 G HN 2.263 nan 8.290 nan 0.000 0.529 165 G N -1.047 107.766 108.800 0.020 0.000 2.248 165 G HA2 -0.143 3.825 3.960 0.013 0.000 0.263 165 G HA3 -0.143 3.825 3.960 0.013 0.000 0.263 165 G C 0.110 175.046 174.900 0.060 0.000 1.082 165 G CA 0.702 45.897 45.100 0.158 0.000 0.863 165 G HN 0.868 nan 8.290 nan 0.000 0.495 166 R N -0.769 119.685 120.500 -0.077 0.000 2.460 166 R HA 0.713 5.061 4.340 0.013 0.000 0.303 166 R C -0.836 175.322 176.300 -0.237 0.000 0.968 166 R CA -0.761 55.223 56.100 -0.193 0.000 0.889 166 R CB 1.791 31.987 30.300 -0.174 0.000 1.123 166 R HN 0.475 nan 8.270 nan 0.000 0.455 167 Y N -0.012 119.932 120.300 -0.593 0.000 2.552 167 Y HA 0.584 5.142 4.550 0.014 0.000 0.337 167 Y C -1.845 173.869 175.900 -0.310 0.000 1.094 167 Y CA -0.653 57.170 58.100 -0.461 0.000 1.028 167 Y CB 2.125 40.273 38.460 -0.519 0.000 1.321 167 Y HN 0.757 nan 8.280 nan 0.000 0.456 168 A N 5.436 127.558 122.820 -1.163 0.000 2.574 168 A HA 0.755 5.083 4.320 0.013 0.000 0.297 168 A C -3.201 173.790 177.584 -0.989 0.000 1.062 168 A CA -1.853 49.749 52.037 -0.724 0.000 0.686 168 A CB 1.503 20.297 19.000 -0.343 0.000 1.285 168 A HN 0.451 nan 8.150 nan 0.000 0.403 169 P HA 0.250 nan 4.420 nan 0.000 0.268 169 P C 0.493 177.687 177.300 -0.177 0.000 1.208 169 P CA -0.017 62.976 63.100 -0.178 0.000 0.777 169 P CB 0.656 32.375 31.700 0.031 0.000 0.875 170 R N 1.352 121.799 120.500 -0.089 0.000 2.112 170 R HA 0.018 4.365 4.340 0.013 0.000 0.216 170 R C 0.787 177.066 176.300 -0.035 0.000 1.080 170 R CA 1.516 57.575 56.100 -0.068 0.000 0.996 170 R CB -0.254 30.027 30.300 -0.031 0.000 0.902 170 R HN 0.403 nan 8.270 nan 0.000 0.449 171 D N -1.245 119.149 120.400 -0.010 0.000 2.369 171 D HA 0.117 4.764 4.640 0.013 0.000 0.211 171 D C 0.088 176.387 176.300 -0.001 0.000 1.077 171 D CA 0.311 54.309 54.000 -0.002 0.000 0.842 171 D CB 0.308 41.115 40.800 0.011 0.000 0.947 171 D HN 0.276 nan 8.370 nan 0.000 0.509 172 c N -2.039 116.559 118.600 -0.003 0.000 3.321 172 c HA 0.726 5.303 4.570 0.013 0.000 0.329 172 c C -0.570 173.514 174.090 -0.011 0.000 1.394 172 c CA -1.008 55.320 56.329 -0.002 0.000 1.291 172 c CB 1.346 43.864 42.510 0.013 0.000 1.606 172 c HN -0.127 nan 8.230 nan 0.000 0.463 173 V N 2.191 122.097 119.914 -0.014 0.000 2.370 173 V HA 0.601 4.729 4.120 0.013 0.000 0.283 173 V C 0.462 176.542 176.094 -0.024 0.000 1.023 173 V CA 0.217 62.505 62.300 -0.020 0.000 0.857 173 V CB 1.409 33.217 31.823 -0.025 0.000 0.985 173 V HN 1.044 nan 8.190 nan 0.000 0.443 174 S N 6.473 122.166 115.700 -0.011 0.000 2.537 174 S HA 0.421 4.899 4.470 0.013 0.000 0.275 174 S C -1.008 173.529 174.600 -0.106 0.000 1.272 174 S CA -1.202 56.978 58.200 -0.034 0.000 1.050 174 S CB 1.338 64.581 63.200 0.071 0.000 0.961 174 S HN 0.708 nan 8.310 nan 0.000 0.496 175 P HA 0.063 nan 4.420 nan 0.000 0.245 175 P C -0.530 176.616 177.300 -0.257 0.000 1.206 175 P CA 0.307 63.243 63.100 -0.274 0.000 0.781 175 P CB -0.050 31.438 31.700 -0.355 0.000 0.994 176 H N 1.467 120.556 119.070 0.033 0.000 2.872 176 H HA 0.301 4.865 4.556 0.013 0.000 0.273 176 H C 0.202 175.595 175.328 0.107 0.000 1.205 176 H CA -0.255 55.820 56.048 0.045 0.000 1.342 176 H CB 0.347 30.133 29.762 0.039 0.000 1.469 176 H HN 0.099 nan 8.280 nan 0.000 0.487 177 K N 3.218 123.735 120.400 0.195 0.000 2.296 177 K HA 0.328 4.656 4.320 0.013 0.000 0.257 177 K C -0.534 176.232 176.600 0.276 0.000 1.088 177 K CA -0.447 55.996 56.287 0.261 0.000 0.980 177 K CB 1.240 33.821 32.500 0.136 0.000 1.430 177 K HN 0.184 nan 8.250 nan 0.000 0.441 178 V N 2.036 122.141 119.914 0.318 0.000 2.417 178 V HA 0.443 4.570 4.120 0.013 0.000 0.291 178 V C -0.010 176.016 176.094 -0.112 0.000 1.024 178 V CA -1.062 61.285 62.300 0.078 0.000 0.861 178 V CB 1.417 33.305 31.823 0.109 0.000 0.985 178 V HN 0.717 nan 8.190 nan 0.000 0.436 179 A N 6.247 128.671 122.820 -0.660 0.000 2.260 179 A HA 0.812 5.140 4.320 0.013 0.000 0.314 179 A C -0.469 176.946 177.584 -0.281 0.000 1.257 179 A CA -0.427 51.157 52.037 -0.755 0.000 0.871 179 A CB 0.208 18.501 19.000 -1.179 0.000 1.166 179 A HN 0.813 nan 8.150 nan 0.000 0.522 180 I N 4.067 124.629 120.570 -0.014 0.000 2.304 180 I HA 0.239 4.417 4.170 0.013 0.000 0.291 180 I C -0.621 175.517 176.117 0.035 0.000 1.018 180 I CA -0.318 61.000 61.300 0.029 0.000 1.260 180 I CB 1.004 39.113 38.000 0.182 0.000 1.390 180 I HN 0.395 nan 8.210 nan 0.000 0.475 181 I N 7.980 128.526 120.570 -0.041 0.000 2.330 181 I HA 0.403 4.581 4.170 0.013 0.000 0.289 181 I C -0.026 176.118 176.117 0.045 0.000 1.001 181 I CA -0.523 60.801 61.300 0.040 0.000 1.193 181 I CB 1.138 39.182 38.000 0.074 0.000 1.345 181 I HN 0.424 nan 8.210 nan 0.000 0.461 182 I N 8.580 129.141 120.570 -0.016 0.000 2.355 182 I HA 0.299 4.477 4.170 0.013 0.000 0.288 182 I C -2.194 173.986 176.117 0.105 0.000 0.999 182 I CA -1.858 59.410 61.300 -0.054 0.000 1.163 182 I CB 2.146 39.947 38.000 -0.331 0.000 1.316 182 I HN 0.271 nan 8.210 nan 0.000 0.454 183 P HA 0.198 nan 4.420 nan 0.000 0.276 183 P C -1.101 176.471 177.300 0.453 0.000 1.230 183 P CA 0.088 63.362 63.100 0.291 0.000 0.776 183 P CB 0.936 32.800 31.700 0.274 0.000 0.888 184 F N 2.974 123.109 119.950 0.308 0.000 2.641 184 F HA 0.609 5.144 4.527 0.012 0.000 0.308 184 F C -1.114 174.850 175.800 0.272 0.000 1.105 184 F CA -0.790 57.333 58.000 0.206 0.000 0.964 184 F CB 2.238 41.282 39.000 0.074 0.000 1.294 184 F HN 0.307 nan 8.300 nan 0.000 0.442 185 R N 4.594 124.722 120.500 -0.619 0.000 2.792 185 R HA 0.245 4.593 4.340 0.013 0.000 0.285 185 R C -1.060 174.741 176.300 -0.832 0.000 1.207 185 R CA -0.426 55.374 56.100 -0.500 0.000 1.091 185 R CB 0.819 31.103 30.300 -0.027 0.000 1.263 185 R HN 0.833 nan 8.270 nan 0.000 0.403 186 N N 2.387 120.608 118.700 -0.797 0.000 2.714 186 N HA -0.170 4.577 4.740 0.013 0.000 0.253 186 N C -1.127 174.016 175.510 -0.611 0.000 1.024 186 N CA 0.771 53.513 53.050 -0.514 0.000 0.726 186 N CB -0.033 38.276 38.487 -0.296 0.000 0.908 186 N HN 0.639 nan 8.380 nan 0.000 0.542 187 R N 0.463 120.454 120.500 -0.849 0.000 2.734 187 R HA 0.148 4.496 4.340 0.013 0.000 0.395 187 R C 0.962 177.255 176.300 -0.011 0.000 1.096 187 R CA -0.354 55.448 56.100 -0.497 0.000 1.071 187 R CB 0.470 30.478 30.300 -0.486 0.000 1.348 187 R HN 0.394 nan 8.270 nan 0.000 0.600 188 Q N 1.083 120.926 119.800 0.072 0.000 2.084 188 Q HA -0.121 4.226 4.340 0.013 0.000 0.202 188 Q C 1.364 177.394 176.000 0.049 0.000 0.978 188 Q CA 1.784 57.692 55.803 0.175 0.000 0.844 188 Q CB 0.356 29.165 28.738 0.118 0.000 0.898 188 Q HN 0.182 nan 8.270 nan 0.000 0.426 189 E N -0.638 119.549 120.200 -0.023 0.000 2.077 189 E HA -0.187 4.170 4.350 0.013 0.000 0.193 189 E C 1.987 178.644 176.600 0.096 0.000 0.989 189 E CA 1.289 57.668 56.400 -0.035 0.000 0.800 189 E CB -0.341 29.347 29.700 -0.021 0.000 0.746 189 E HN 0.688 nan 8.360 nan 0.000 0.452 190 H N 0.026 119.130 119.070 0.056 0.000 2.357 190 H HA -0.094 4.470 4.556 0.014 0.000 0.301 190 H C 2.248 177.690 175.328 0.189 0.000 1.082 190 H CA 0.681 56.813 56.048 0.141 0.000 1.342 190 H CB 0.102 29.886 29.762 0.036 0.000 1.389 190 H HN 0.015 nan 8.280 nan 0.000 0.511 191 L N 1.763 123.145 121.223 0.264 0.000 2.083 191 L HA -0.165 4.183 4.340 0.013 0.000 0.209 191 L C 1.891 178.839 176.870 0.130 0.000 1.083 191 L CA 1.679 56.608 54.840 0.149 0.000 0.752 191 L CB -0.277 41.750 42.059 -0.053 0.000 0.899 191 L HN 0.011 nan 8.230 nan 0.000 0.433 192 K N -1.647 118.776 120.400 0.039 0.000 2.097 192 K HA -0.188 4.140 4.320 0.013 0.000 0.206 192 K C 2.057 178.693 176.600 0.060 0.000 1.049 192 K CA 2.001 58.274 56.287 -0.024 0.000 0.933 192 K CB -0.382 32.017 32.500 -0.169 0.000 0.717 192 K HN 0.385 nan 8.250 nan 0.000 0.442 193 Y N -1.155 119.269 120.300 0.206 0.000 2.200 193 Y HA -0.255 4.303 4.550 0.013 0.000 0.290 193 Y C 2.324 178.460 175.900 0.395 0.000 1.137 193 Y CA 0.773 59.054 58.100 0.301 0.000 1.163 193 Y CB -0.168 38.513 38.460 0.370 0.000 0.988 193 Y HN 0.218 nan 8.280 nan 0.000 0.518 194 W N 0.865 122.368 121.300 0.338 0.000 2.335 194 W HA -0.266 4.406 4.660 0.020 0.000 0.311 194 W C 1.856 178.460 176.519 0.142 0.000 1.213 194 W CA 1.957 59.434 57.345 0.220 0.000 1.274 194 W CB -0.462 29.060 29.460 0.103 0.000 1.148 194 W HN -0.028 nan 8.180 nan 0.000 0.498 195 L N -0.929 120.552 121.223 0.431 0.000 2.046 195 L HA -0.252 4.096 4.340 0.013 0.000 0.208 195 L C 2.416 179.392 176.870 0.176 0.000 1.077 195 L CA 1.668 56.701 54.840 0.322 0.000 0.747 195 L CB -1.355 40.909 42.059 0.341 0.000 0.896 195 L HN 0.097 nan 8.230 nan 0.000 0.432 196 Y N -0.306 120.001 120.300 0.012 0.000 2.165 196 Y HA -0.321 4.237 4.550 0.015 0.000 0.286 196 Y C 2.307 178.057 175.900 -0.250 0.000 1.155 196 Y CA 1.656 59.671 58.100 -0.141 0.000 1.164 196 Y CB -0.401 37.910 38.460 -0.247 0.000 0.978 196 Y HN 0.054 nan 8.280 nan 0.000 0.513 197 Y N -1.514 118.754 120.300 -0.053 0.000 2.269 197 Y HA -0.145 4.412 4.550 0.012 0.000 0.294 197 Y C 2.293 177.933 175.900 -0.434 0.000 1.120 197 Y CA 0.437 58.382 58.100 -0.258 0.000 1.159 197 Y CB -0.122 38.264 38.460 -0.124 0.000 1.024 197 Y HN 0.077 nan 8.280 nan 0.000 0.532 198 L N -0.627 120.301 121.223 -0.492 0.000 2.109 198 L HA -0.192 4.156 4.340 0.013 0.000 0.207 198 L C 2.230 178.753 176.870 -0.578 0.000 1.086 198 L CA 1.703 56.070 54.840 -0.788 0.000 0.760 198 L CB -1.346 39.740 42.059 -1.622 0.000 0.910 198 L HN 0.400 nan 8.230 nan 0.000 0.437 199 H N 0.069 118.939 119.070 -0.332 0.000 2.319 199 H HA -0.113 4.450 4.556 0.012 0.000 0.299 199 H C -0.331 174.852 175.328 -0.241 0.000 1.092 199 H CA 1.787 57.722 56.048 -0.188 0.000 1.302 199 H CB -1.298 28.438 29.762 -0.043 0.000 1.373 199 H HN 0.261 nan 8.280 nan 0.000 0.497 200 P HA -0.107 nan 4.420 nan 0.000 0.217 200 P C 2.034 179.200 177.300 -0.222 0.000 1.150 200 P CA 0.780 63.768 63.100 -0.187 0.000 0.832 200 P CB 0.073 31.645 31.700 -0.213 0.000 0.787 201 V N -0.406 119.340 119.914 -0.279 0.000 2.295 201 V HA -0.229 3.898 4.120 0.013 0.000 0.246 201 V C 2.424 178.322 176.094 -0.328 0.000 1.049 201 V CA 1.704 63.820 62.300 -0.306 0.000 1.024 201 V CB -1.271 30.314 31.823 -0.397 0.000 0.648 201 V HN 0.061 nan 8.190 nan 0.000 0.447 202 L N -0.637 120.320 121.223 -0.443 0.000 2.083 202 L HA -0.244 4.103 4.340 0.013 0.000 0.209 202 L C 2.644 179.365 176.870 -0.248 0.000 1.083 202 L CA 1.627 56.158 54.840 -0.515 0.000 0.752 202 L CB -0.622 40.762 42.059 -1.124 0.000 0.899 202 L HN 0.379 nan 8.230 nan 0.000 0.433 203 Q N -0.406 119.262 119.800 -0.222 0.000 2.119 203 Q HA -0.146 4.201 4.340 0.013 0.000 0.201 203 Q C 2.351 178.280 176.000 -0.117 0.000 0.972 203 Q CA 1.103 56.723 55.803 -0.305 0.000 0.847 203 Q CB -0.041 28.335 28.738 -0.604 0.000 0.903 203 Q HN 0.406 nan 8.270 nan 0.000 0.433 204 R N 0.523 120.945 120.500 -0.130 0.000 2.152 204 R HA -0.117 4.231 4.340 0.013 0.000 0.232 204 R C 1.728 178.001 176.300 -0.044 0.000 1.117 204 R CA 0.981 57.032 56.100 -0.082 0.000 0.981 204 R CB -0.003 30.229 30.300 -0.114 0.000 0.870 204 R HN 0.381 nan 8.270 nan 0.000 0.451 205 Q N 0.428 120.197 119.800 -0.051 0.000 2.444 205 Q HA -0.032 4.316 4.340 0.013 0.000 0.206 205 Q C -0.246 175.810 176.000 0.093 0.000 0.948 205 Q CA 0.094 55.894 55.803 -0.005 0.000 0.946 205 Q CB 0.370 29.085 28.738 -0.039 0.000 1.027 205 Q HN 0.259 nan 8.270 nan 0.000 0.513 206 Q N 0.045 119.935 119.800 0.149 0.000 2.475 206 Q HA -0.200 4.147 4.340 0.013 0.000 0.280 206 Q C -0.833 175.345 176.000 0.298 0.000 1.234 206 Q CA 0.292 56.242 55.803 0.245 0.000 0.873 206 Q CB -1.956 26.882 28.738 0.167 0.000 1.256 206 Q HN 0.420 nan 8.270 nan 0.000 0.475 207 L N 0.058 121.500 121.223 0.365 0.000 2.421 207 L HA 0.385 4.732 4.340 0.013 0.000 0.263 207 L C 0.611 177.765 176.870 0.472 0.000 1.122 207 L CA -0.664 54.414 54.840 0.397 0.000 0.804 207 L CB 0.556 42.818 42.059 0.338 0.000 1.150 207 L HN -0.014 nan 8.230 nan 0.000 0.457 208 D N 1.473 122.079 120.400 0.344 0.000 2.467 208 D HA 0.256 4.903 4.640 0.013 0.000 0.220 208 D C -1.074 175.429 176.300 0.339 0.000 1.103 208 D CA -0.159 53.969 54.000 0.214 0.000 0.886 208 D CB 0.154 41.048 40.800 0.156 0.000 1.025 208 D HN 0.319 nan 8.370 nan 0.000 0.514 209 Y N 0.718 121.160 120.300 0.237 0.000 2.633 209 Y HA 0.865 5.424 4.550 0.015 0.000 0.339 209 Y C -0.345 175.715 175.900 0.267 0.000 1.045 209 Y CA -1.360 56.902 58.100 0.270 0.000 1.098 209 Y CB 1.435 40.023 38.460 0.213 0.000 1.296 209 Y HN 0.211 nan 8.280 nan 0.000 0.494 210 G N 1.832 110.884 108.800 0.421 0.000 2.719 210 G HA2 0.595 4.563 3.960 0.013 0.000 0.298 210 G HA3 0.595 4.563 3.960 0.013 0.000 0.298 210 G C -2.056 172.954 174.900 0.184 0.000 1.411 210 G CA -0.957 44.285 45.100 0.237 0.000 0.991 210 G HN 0.546 nan 8.290 nan 0.000 0.509 211 I N 1.252 121.830 120.570 0.013 0.000 2.336 211 I HA 0.387 4.564 4.170 0.013 0.000 0.292 211 I C -1.084 174.824 176.117 -0.348 0.000 0.991 211 I CA -1.316 59.984 61.300 -0.000 0.000 1.227 211 I CB 0.912 39.023 38.000 0.185 0.000 1.366 211 I HN 0.375 nan 8.210 nan 0.000 0.466 212 Y N 4.809 125.125 120.300 0.026 0.000 2.326 212 Y HA 0.438 4.996 4.550 0.012 0.000 0.331 212 Y C 0.052 175.937 175.900 -0.024 0.000 0.962 212 Y CA -0.880 57.237 58.100 0.028 0.000 1.167 212 Y CB 1.990 40.453 38.460 0.005 0.000 1.148 212 Y HN 0.193 nan 8.280 nan 0.000 0.463 213 V N 5.744 125.719 119.914 0.101 0.000 2.333 213 V HA 0.291 4.419 4.120 0.013 0.000 0.274 213 V C -0.207 175.932 176.094 0.076 0.000 1.028 213 V CA -0.633 61.650 62.300 -0.029 0.000 0.851 213 V CB 0.762 32.449 31.823 -0.226 0.000 1.000 213 V HN 0.505 nan 8.190 nan 0.000 0.456 214 I N 4.536 125.177 120.570 0.119 0.000 2.287 214 I HA 0.278 4.456 4.170 0.013 0.000 0.290 214 I C 0.257 176.506 176.117 0.219 0.000 1.069 214 I CA -0.296 61.087 61.300 0.139 0.000 1.237 214 I CB 0.475 38.532 38.000 0.094 0.000 1.418 214 I HN 0.568 nan 8.210 nan 0.000 0.481 215 N N 5.589 124.433 118.700 0.240 0.000 2.414 215 N HA 0.064 4.812 4.740 0.013 0.000 0.256 215 N C -0.148 175.516 175.510 0.257 0.000 1.029 215 N CA -0.189 53.087 53.050 0.375 0.000 0.948 215 N CB 0.870 39.582 38.487 0.374 0.000 1.102 215 N HN 0.507 nan 8.380 nan 0.000 0.496 216 Q N 3.073 123.029 119.800 0.261 0.000 2.307 216 Q HA 0.361 4.709 4.340 0.013 0.000 0.261 216 Q C -0.477 175.626 176.000 0.172 0.000 1.051 216 Q CA -0.678 55.227 55.803 0.170 0.000 0.911 216 Q CB 0.432 29.255 28.738 0.142 0.000 1.227 216 Q HN 0.736 nan 8.270 nan 0.000 0.418 217 A N 3.604 126.510 122.820 0.143 0.000 2.425 217 A HA 0.634 4.962 4.320 0.013 0.000 0.242 217 A C 0.644 178.294 177.584 0.111 0.000 1.077 217 A CA 0.610 52.722 52.037 0.126 0.000 0.781 217 A CB -0.031 19.038 19.000 0.114 0.000 1.020 217 A HN 1.173 nan 8.150 nan 0.000 0.494 218 G N 0.422 109.277 108.800 0.092 0.000 2.728 218 G HA2 -0.072 3.896 3.960 0.013 0.000 0.294 218 G HA3 -0.072 3.896 3.960 0.013 0.000 0.294 218 G C -0.306 174.637 174.900 0.072 0.000 1.342 218 G CA 0.119 45.264 45.100 0.075 0.000 0.866 218 G HN 0.792 nan 8.290 nan 0.000 0.534 219 D N -0.485 119.948 120.400 0.056 0.000 2.503 219 D HA 0.181 4.829 4.640 0.013 0.000 0.218 219 D C 1.355 177.684 176.300 0.049 0.000 1.183 219 D CA 0.811 54.839 54.000 0.047 0.000 0.827 219 D CB 0.898 41.714 40.800 0.027 0.000 1.034 219 D HN 0.625 nan 8.370 nan 0.000 0.510 220 T N 0.445 115.031 114.554 0.054 0.000 2.754 220 T HA 0.211 4.569 4.350 0.013 0.000 0.286 220 T C 0.501 175.253 174.700 0.087 0.000 0.997 220 T CA -0.612 61.510 62.100 0.036 0.000 0.982 220 T CB 0.929 69.791 68.868 -0.009 0.000 1.027 220 T HN -0.096 nan 8.240 nan 0.000 0.529 221 I N 2.628 123.235 120.570 0.060 0.000 2.996 221 I HA 0.127 4.305 4.170 0.013 0.000 0.310 221 I C -0.182 176.097 176.117 0.271 0.000 1.225 221 I CA -0.006 61.370 61.300 0.128 0.000 1.442 221 I CB -0.584 37.443 38.000 0.043 0.000 1.334 221 I HN 0.551 nan 8.210 nan 0.000 0.550 222 F N 8.173 128.168 119.950 0.075 0.000 2.518 222 F HA 0.227 4.761 4.527 0.012 0.000 0.359 222 F C 0.555 176.370 175.800 0.024 0.000 1.118 222 F CA 0.171 58.201 58.000 0.051 0.000 1.287 222 F CB 0.171 39.168 39.000 -0.004 0.000 1.132 222 F HN 0.612 nan 8.300 nan 0.000 0.587 223 N N 5.578 123.869 118.700 -0.682 0.000 2.716 223 N HA 0.138 4.886 4.740 0.013 0.000 0.253 223 N C 0.844 175.913 175.510 -0.735 0.000 1.170 223 N CA -0.344 52.319 53.050 -0.644 0.000 0.807 223 N CB 0.415 38.373 38.487 -0.882 0.000 1.183 223 N HN 0.876 nan 8.380 nan 0.000 0.524 224 R N 2.226 122.409 120.500 -0.528 0.000 2.094 224 R HA -0.160 4.187 4.340 0.013 0.000 0.239 224 R C 1.521 177.704 176.300 -0.195 0.000 1.137 224 R CA 2.278 58.222 56.100 -0.261 0.000 0.943 224 R CB -0.130 30.215 30.300 0.075 0.000 0.850 224 R HN 0.444 nan 8.270 nan 0.000 0.433 225 A N 0.932 123.629 122.820 -0.205 0.000 1.933 225 A HA -0.203 4.125 4.320 0.013 0.000 0.218 225 A C 2.124 179.653 177.584 -0.092 0.000 1.175 225 A CA 1.741 53.692 52.037 -0.144 0.000 0.628 225 A CB -0.490 18.383 19.000 -0.212 0.000 0.814 225 A HN 0.464 nan 8.150 nan 0.000 0.444 226 K N -0.328 119.936 120.400 -0.227 0.000 2.097 226 K HA -0.014 4.313 4.320 0.013 0.000 0.205 226 K C 1.764 178.265 176.600 -0.165 0.000 1.050 226 K CA 1.133 57.296 56.287 -0.207 0.000 0.938 226 K CB -0.292 32.007 32.500 -0.336 0.000 0.718 226 K HN 0.479 nan 8.250 nan 0.000 0.442 227 L N 0.848 121.954 121.223 -0.195 0.000 2.093 227 L HA -0.161 4.187 4.340 0.013 0.000 0.208 227 L C 2.228 179.092 176.870 -0.010 0.000 1.085 227 L CA 0.831 55.592 54.840 -0.131 0.000 0.755 227 L CB -0.385 41.596 42.059 -0.131 0.000 0.904 227 L HN 0.190 nan 8.230 nan 0.000 0.435 228 L N -0.362 120.905 121.223 0.073 0.000 2.046 228 L HA -0.211 4.136 4.340 0.013 0.000 0.208 228 L C 2.377 179.362 176.870 0.191 0.000 1.077 228 L CA 1.043 56.033 54.840 0.249 0.000 0.747 228 L CB -0.737 41.498 42.059 0.293 0.000 0.896 228 L HN 0.359 nan 8.230 nan 0.000 0.432 229 N N -0.052 118.696 118.700 0.080 0.000 2.120 229 N HA -0.143 4.604 4.740 0.013 0.000 0.188 229 N C 1.925 177.450 175.510 0.026 0.000 1.024 229 N CA 1.149 54.237 53.050 0.064 0.000 0.852 229 N CB -0.506 37.996 38.487 0.024 0.000 1.003 229 N HN 0.094 nan 8.380 nan 0.000 0.424 230 V N 0.966 120.805 119.914 -0.126 0.000 2.332 230 V HA -0.194 3.934 4.120 0.013 0.000 0.248 230 V C 2.423 178.428 176.094 -0.148 0.000 1.055 230 V CA 2.099 64.185 62.300 -0.356 0.000 1.038 230 V CB -1.248 30.241 31.823 -0.558 0.000 0.651 230 V HN 0.364 nan 8.190 nan 0.000 0.450 231 G N -0.917 107.863 108.800 -0.032 0.000 2.440 231 G HA2 -0.340 3.628 3.960 0.013 0.000 0.218 231 G HA3 -0.340 3.628 3.960 0.013 0.000 0.218 231 G C 1.559 176.418 174.900 -0.068 0.000 1.154 231 G CA 1.110 46.206 45.100 -0.008 0.000 0.767 231 G HN 0.516 nan 8.290 nan 0.000 0.552 232 F N 1.163 120.985 119.950 -0.214 0.000 2.069 232 F HA -0.125 4.409 4.527 0.012 0.000 0.298 232 F C 2.797 178.391 175.800 -0.343 0.000 1.113 232 F CA 2.333 60.016 58.000 -0.528 0.000 1.214 232 F CB -0.303 38.071 39.000 -1.044 0.000 0.978 232 F HN 0.278 nan 8.300 nan 0.000 0.474 233 Q N -0.099 119.672 119.800 -0.047 0.000 2.119 233 Q HA -0.185 4.162 4.340 0.013 0.000 0.201 233 Q C 2.044 178.002 176.000 -0.070 0.000 0.972 233 Q CA 1.716 57.497 55.803 -0.037 0.000 0.847 233 Q CB -0.110 28.752 28.738 0.206 0.000 0.903 233 Q HN 0.409 nan 8.270 nan 0.000 0.433 234 E N -0.061 120.105 120.200 -0.057 0.000 2.112 234 E HA -0.078 4.280 4.350 0.013 0.000 0.190 234 E C 1.847 178.357 176.600 -0.151 0.000 0.979 234 E CA 0.928 57.307 56.400 -0.036 0.000 0.814 234 E CB -0.164 29.541 29.700 0.010 0.000 0.762 234 E HN 0.461 nan 8.360 nan 0.000 0.460 235 A N 1.267 123.866 122.820 -0.369 0.000 1.972 235 A HA -0.104 4.224 4.320 0.013 0.000 0.219 235 A C 2.297 179.893 177.584 0.020 0.000 1.169 235 A CA 0.834 52.542 52.037 -0.549 0.000 0.635 235 A CB -0.648 17.816 19.000 -0.893 0.000 0.810 235 A HN 0.176 nan 8.150 nan 0.000 0.446 236 L N -0.860 120.329 121.223 -0.056 0.000 2.265 236 L HA -0.163 4.184 4.340 0.013 0.000 0.215 236 L C 2.339 179.211 176.870 0.004 0.000 1.117 236 L CA 1.194 56.025 54.840 -0.015 0.000 0.782 236 L CB -0.272 41.649 42.059 -0.230 0.000 0.914 236 L HN 0.392 nan 8.230 nan 0.000 0.441 237 K N -0.502 119.905 120.400 0.012 0.000 2.217 237 K HA -0.119 4.209 4.320 0.013 0.000 0.202 237 K C 1.386 178.029 176.600 0.072 0.000 1.051 237 K CA 0.936 57.245 56.287 0.036 0.000 0.952 237 K CB 0.025 32.553 32.500 0.046 0.000 0.736 237 K HN 0.203 nan 8.250 nan 0.000 0.453 238 D N -0.909 119.570 120.400 0.133 0.000 2.137 238 D HA -0.032 4.616 4.640 0.013 0.000 0.202 238 D C -0.181 176.227 176.300 0.179 0.000 0.970 238 D CA 1.115 55.230 54.000 0.190 0.000 0.837 238 D CB 0.260 41.275 40.800 0.360 0.000 0.981 238 D HN 0.012 nan 8.370 nan 0.000 0.475 239 Y N -0.345 119.899 120.300 -0.094 0.000 2.641 239 Y HA 0.197 4.754 4.550 0.012 0.000 0.333 239 Y C -1.479 174.214 175.900 -0.345 0.000 1.174 239 Y CA -1.240 56.665 58.100 -0.326 0.000 1.057 239 Y CB 1.271 39.331 38.460 -0.667 0.000 1.322 239 Y HN -0.354 nan 8.280 nan 0.000 0.457 240 D N 3.330 123.203 120.400 -0.878 0.000 2.801 240 D HA 0.122 4.770 4.640 0.013 0.000 0.232 240 D C -0.811 175.148 176.300 -0.568 0.000 1.128 240 D CA 0.607 54.254 54.000 -0.588 0.000 1.003 240 D CB -1.052 39.456 40.800 -0.486 0.000 1.110 240 D HN 0.313 nan 8.370 nan 0.000 0.477 241 Y N 0.082 120.233 120.300 -0.248 0.000 2.578 241 Y HA 0.030 4.588 4.550 0.012 0.000 0.339 241 Y C 2.177 177.958 175.900 -0.199 0.000 1.231 241 Y CA 0.123 58.088 58.100 -0.224 0.000 1.461 241 Y CB 0.712 38.957 38.460 -0.357 0.000 1.323 241 Y HN 0.065 nan 8.280 nan 0.000 0.590 242 T N -2.538 111.999 114.554 -0.029 0.000 3.091 242 T HA 0.235 4.592 4.350 0.013 0.000 0.277 242 T C -0.306 174.422 174.700 0.046 0.000 0.996 242 T CA -0.310 61.824 62.100 0.057 0.000 0.897 242 T CB -0.344 68.554 68.868 0.050 0.000 1.109 242 T HN 0.576 nan 8.240 nan 0.000 0.534 243 c N 1.131 119.580 118.600 -0.251 0.000 2.880 243 c HA 0.817 5.394 4.570 0.013 0.000 0.320 243 c C -2.171 171.510 174.090 -0.680 0.000 1.176 243 c CA -1.175 55.050 56.329 -0.174 0.000 1.390 243 c CB 0.280 42.776 42.510 -0.023 0.000 1.846 243 c HN 0.463 nan 8.230 nan 0.000 0.478 244 F N 4.635 124.569 119.950 -0.026 0.000 2.499 244 F HA 0.548 5.083 4.527 0.014 0.000 0.333 244 F C 0.079 175.611 175.800 -0.446 0.000 1.138 244 F CA -0.687 57.127 58.000 -0.310 0.000 0.945 244 F CB 1.906 40.681 39.000 -0.374 0.000 1.181 244 F HN 0.340 nan 8.300 nan 0.000 0.435 245 V N 4.441 124.142 119.914 -0.354 0.000 2.394 245 V HA 0.337 4.464 4.120 0.013 0.000 0.282 245 V C -0.569 175.286 176.094 -0.398 0.000 1.031 245 V CA -0.708 61.450 62.300 -0.236 0.000 0.881 245 V CB 1.007 32.802 31.823 -0.048 0.000 0.982 245 V HN 0.466 nan 8.190 nan 0.000 0.451 246 F N 3.349 123.395 119.950 0.159 0.000 2.388 246 F HA 0.563 5.098 4.527 0.013 0.000 0.358 246 F C 0.527 176.378 175.800 0.085 0.000 1.122 246 F CA -0.126 57.966 58.000 0.154 0.000 1.056 246 F CB 1.794 40.930 39.000 0.226 0.000 1.155 246 F HN 0.425 nan 8.300 nan 0.000 0.461 247 S N 2.857 118.674 115.700 0.196 0.000 2.594 247 S HA 0.374 4.852 4.470 0.013 0.000 0.296 247 S C -0.848 173.827 174.600 0.126 0.000 1.124 247 S CA -0.990 57.319 58.200 0.181 0.000 1.011 247 S CB 0.584 63.968 63.200 0.306 0.000 1.016 247 S HN 0.476 nan 8.310 nan 0.000 0.485 248 D N 2.736 123.228 120.400 0.155 0.000 2.419 248 D HA -0.003 4.644 4.640 0.013 0.000 0.236 248 D C 1.313 177.679 176.300 0.110 0.000 1.165 248 D CA -0.028 54.055 54.000 0.139 0.000 0.882 248 D CB 1.089 41.988 40.800 0.165 0.000 1.201 248 D HN 0.313 nan 8.370 nan 0.000 0.443 249 V N 1.222 121.176 119.914 0.066 0.000 3.141 249 V HA -0.163 3.965 4.120 0.013 0.000 0.265 249 V C 0.694 176.910 176.094 0.204 0.000 1.126 249 V CA 1.477 63.796 62.300 0.032 0.000 1.141 249 V CB -0.320 31.569 31.823 0.110 0.000 0.743 249 V HN 0.513 nan 8.190 nan 0.000 0.492 250 D N -0.774 119.707 120.400 0.135 0.000 2.463 250 D HA 0.171 4.818 4.640 0.013 0.000 0.224 250 D C 0.060 176.340 176.300 -0.033 0.000 1.174 250 D CA -0.038 53.911 54.000 -0.083 0.000 0.829 250 D CB -0.247 40.397 40.800 -0.260 0.000 0.993 250 D HN 0.404 nan 8.370 nan 0.000 0.497 251 L N 0.783 122.120 121.223 0.190 0.000 2.333 251 L HA 0.476 4.824 4.340 0.013 0.000 0.280 251 L C -0.820 176.184 176.870 0.224 0.000 1.004 251 L CA -0.973 53.980 54.840 0.189 0.000 0.820 251 L CB 2.004 44.187 42.059 0.207 0.000 1.247 251 L HN -0.079 nan 8.230 nan 0.000 0.416 252 I N 4.643 125.290 120.570 0.128 0.000 2.466 252 I HA 0.408 4.586 4.170 0.013 0.000 0.289 252 I C -2.268 173.844 176.117 -0.008 0.000 1.026 252 I CA -2.456 58.856 61.300 0.019 0.000 1.078 252 I CB 1.898 39.896 38.000 -0.003 0.000 1.249 252 I HN 0.291 nan 8.210 nan 0.000 0.429 253 P HA 0.291 nan 4.420 nan 0.000 0.275 253 P C 0.014 177.270 177.300 -0.073 0.000 1.228 253 P CA -0.342 62.762 63.100 0.007 0.000 0.786 253 P CB 1.227 32.953 31.700 0.044 0.000 0.927 254 M N 0.448 120.031 119.600 -0.029 0.000 2.428 254 M HA 0.142 4.630 4.480 0.013 0.000 0.239 254 M C 0.641 176.915 176.300 -0.044 0.000 1.121 254 M CA 0.422 55.686 55.300 -0.061 0.000 1.019 254 M CB 0.038 32.626 32.600 -0.021 0.000 1.485 254 M HN 0.329 nan 8.290 nan 0.000 0.484 255 N N 0.763 119.455 118.700 -0.014 0.000 2.425 255 N HA 0.048 4.796 4.740 0.013 0.000 0.289 255 N C -0.960 174.557 175.510 0.012 0.000 1.074 255 N CA -0.092 52.969 53.050 0.018 0.000 0.905 255 N CB 1.509 40.031 38.487 0.059 0.000 1.586 255 N HN 0.053 nan 8.380 nan 0.000 0.490 256 D N 1.619 121.996 120.400 -0.039 0.000 2.378 256 D HA -0.057 4.590 4.640 0.013 0.000 0.227 256 D C 0.503 176.720 176.300 -0.138 0.000 1.012 256 D CA 0.813 54.746 54.000 -0.112 0.000 0.905 256 D CB -0.215 40.482 40.800 -0.172 0.000 0.895 256 D HN 0.564 nan 8.370 nan 0.000 0.532 257 H N -0.648 118.427 119.070 0.008 0.000 2.551 257 H HA 0.135 4.683 4.556 -0.013 0.000 0.266 257 H C 0.243 175.608 175.328 0.061 0.000 0.977 257 H CA 0.185 56.252 56.048 0.033 0.000 1.163 257 H CB -0.069 29.707 29.762 0.024 0.000 1.381 257 H HN -0.005 nan 8.280 nan 0.000 0.581 258 N N 1.725 120.515 118.700 0.150 0.000 2.448 258 N HA 0.131 4.878 4.740 0.013 0.000 0.250 258 N C -0.756 174.891 175.510 0.229 0.000 1.136 258 N CA -0.150 52.995 53.050 0.158 0.000 0.953 258 N CB 0.048 38.626 38.487 0.150 0.000 1.251 258 N HN 0.225 nan 8.380 nan 0.000 0.502 259 A N 3.807 126.760 122.820 0.223 0.000 2.492 259 A HA 0.080 4.408 4.320 0.013 0.000 0.254 259 A C -0.412 177.339 177.584 0.278 0.000 1.091 259 A CA -0.010 52.172 52.037 0.240 0.000 0.768 259 A CB -0.252 18.914 19.000 0.278 0.000 1.028 259 A HN 0.653 nan 8.150 nan 0.000 0.498 260 Y N 2.969 123.264 120.300 -0.009 0.000 2.930 260 Y HA 0.330 4.886 4.550 0.010 0.000 0.386 260 Y C 0.852 176.732 175.900 -0.033 0.000 1.185 260 Y CA -0.102 57.993 58.100 -0.010 0.000 1.922 260 Y CB -0.454 37.968 38.460 -0.063 0.000 2.006 260 Y HN 0.879 nan 8.280 nan 0.000 0.431 261 R N -2.035 118.489 120.500 0.039 0.000 2.909 261 R HA 0.703 5.050 4.340 0.013 0.000 0.262 261 R C -1.522 174.761 176.300 -0.028 0.000 1.095 261 R CA -0.844 55.204 56.100 -0.086 0.000 0.965 261 R CB -0.043 30.022 30.300 -0.392 0.000 1.300 261 R HN 0.032 nan 8.270 nan 0.000 0.442 262 c N 0.122 118.664 118.600 -0.096 0.000 2.351 262 c HA 0.802 5.379 4.570 0.013 0.000 0.359 262 c C -0.423 173.542 174.090 -0.208 0.000 1.193 262 c CA -0.178 56.178 56.329 0.044 0.000 2.270 262 c CB -0.123 42.465 42.510 0.129 0.000 2.369 262 c HN 0.540 nan 8.230 nan 0.000 0.553 263 F N -0.052 119.973 119.950 0.126 0.000 2.782 263 F HA 0.372 4.904 4.527 0.008 0.000 0.366 263 F C 1.657 177.529 175.800 0.120 0.000 1.171 263 F CA -0.460 57.611 58.000 0.119 0.000 1.064 263 F CB 0.565 39.628 39.000 0.105 0.000 1.449 263 F HN 0.562 nan 8.300 nan 0.000 0.520 264 S N -0.968 114.921 115.700 0.316 0.000 2.469 264 S HA -0.006 4.472 4.470 0.013 0.000 0.238 264 S C 0.250 174.955 174.600 0.175 0.000 0.998 264 S CA 0.752 59.070 58.200 0.197 0.000 0.957 264 S CB -0.297 63.000 63.200 0.162 0.000 0.764 264 S HN 0.507 nan 8.310 nan 0.000 0.514 265 Q N 0.608 120.534 119.800 0.211 0.000 2.451 265 Q HA 0.529 4.877 4.340 0.013 0.000 0.281 265 Q C -3.176 172.957 176.000 0.222 0.000 1.099 265 Q CA -2.549 53.352 55.803 0.162 0.000 0.806 265 Q CB 1.241 30.046 28.738 0.111 0.000 1.419 265 Q HN 0.027 nan 8.270 nan 0.000 0.427 266 P HA 0.003 nan 4.420 nan 0.000 0.263 266 P C -0.488 177.039 177.300 0.379 0.000 1.175 266 P CA 0.252 63.532 63.100 0.301 0.000 0.761 266 P CB 0.450 32.248 31.700 0.162 0.000 0.794 267 R N 2.678 123.448 120.500 0.450 0.000 2.338 267 R HA 0.343 4.690 4.340 0.013 0.000 0.317 267 R C -0.889 175.615 176.300 0.341 0.000 0.968 267 R CA -0.635 55.670 56.100 0.342 0.000 0.849 267 R CB 0.026 30.515 30.300 0.315 0.000 1.128 267 R HN 0.458 nan 8.270 nan 0.000 0.448 268 H N 4.639 123.812 119.070 0.171 0.000 2.556 268 H HA 0.306 4.871 4.556 0.015 0.000 0.310 268 H C 0.433 175.723 175.328 -0.064 0.000 1.057 268 H CA -0.402 55.628 56.048 -0.030 0.000 1.264 268 H CB 0.600 30.439 29.762 0.128 0.000 1.404 268 H HN 0.760 nan 8.280 nan 0.000 0.462 269 I N 2.199 122.588 120.570 -0.301 0.000 2.628 269 I HA -0.064 4.113 4.170 0.013 0.000 0.255 269 I C 0.769 176.683 176.117 -0.337 0.000 1.119 269 I CA 0.519 61.635 61.300 -0.306 0.000 1.448 269 I CB 0.039 37.809 38.000 -0.383 0.000 1.133 269 I HN 0.543 nan 8.210 nan 0.000 0.438 270 S N 1.740 117.183 115.700 -0.430 0.000 3.869 270 S HA 0.174 4.651 4.470 0.013 0.000 0.241 270 S C 0.947 175.343 174.600 -0.340 0.000 1.363 270 S CA -0.522 57.530 58.200 -0.247 0.000 0.894 270 S CB 0.035 63.179 63.200 -0.093 0.000 1.519 270 S HN 0.266 nan 8.310 nan 0.000 0.470 271 V N -0.862 118.896 119.914 -0.261 0.000 3.052 271 V HA 0.561 4.689 4.120 0.013 0.000 0.254 271 V C 0.815 176.939 176.094 0.050 0.000 1.100 271 V CA 0.616 62.846 62.300 -0.116 0.000 1.112 271 V CB -0.670 31.123 31.823 -0.050 0.000 0.738 271 V HN 0.903 nan 8.190 nan 0.000 0.469 272 A N 1.268 124.125 122.820 0.061 0.000 2.815 272 A HA 0.783 5.110 4.320 0.013 0.000 0.318 272 A C -0.378 177.259 177.584 0.087 0.000 1.186 272 A CA -0.526 51.592 52.037 0.134 0.000 0.754 272 A CB 0.308 19.435 19.000 0.213 0.000 1.151 272 A HN 0.413 nan 8.150 nan 0.000 0.452 273 M N 1.728 121.286 119.600 -0.070 0.000 2.216 273 M HA 0.199 4.687 4.480 0.013 0.000 0.356 273 M C 1.008 176.910 176.300 -0.663 0.000 1.205 273 M CA -0.657 54.470 55.300 -0.288 0.000 1.122 273 M CB 0.950 33.322 32.600 -0.379 0.000 1.571 273 M HN 0.725 nan 8.290 nan 0.000 0.464 274 D N 2.939 122.811 120.400 -0.879 0.000 2.149 274 D HA -0.246 4.402 4.640 0.013 0.000 0.198 274 D C 1.436 177.337 176.300 -0.665 0.000 0.990 274 D CA 1.707 54.951 54.000 -1.261 0.000 0.839 274 D CB -0.441 39.934 40.800 -0.708 0.000 0.948 274 D HN 0.761 nan 8.370 nan 0.000 0.460 275 K N 0.235 120.307 120.400 -0.547 0.000 2.280 275 K HA -0.115 4.213 4.320 0.013 0.000 0.202 275 K C 1.079 177.479 176.600 -0.333 0.000 1.047 275 K CA 0.822 56.815 56.287 -0.490 0.000 0.942 275 K CB -0.552 31.507 32.500 -0.735 0.000 0.739 275 K HN 0.271 nan 8.250 nan 0.000 0.457 276 F N 0.909 120.693 119.950 -0.276 0.000 2.772 276 F HA 0.311 4.846 4.527 0.013 0.000 0.302 276 F C 0.821 176.510 175.800 -0.187 0.000 1.136 276 F CA -0.361 57.507 58.000 -0.220 0.000 1.322 276 F CB 1.135 39.992 39.000 -0.237 0.000 0.967 276 F HN 0.273 nan 8.300 nan 0.000 0.513 277 G N 0.198 108.947 108.800 -0.085 0.000 2.198 277 G HA2 -0.369 3.599 3.960 0.013 0.000 0.260 277 G HA3 -0.369 3.599 3.960 0.013 0.000 0.260 277 G C 0.315 175.274 174.900 0.100 0.000 1.025 277 G CA 0.075 45.166 45.100 -0.016 0.000 0.769 277 G HN 0.526 nan 8.290 nan 0.000 0.507 278 F N -1.535 118.434 119.950 0.032 0.000 3.057 278 F HA -0.190 4.348 4.527 0.020 0.000 0.287 278 F C 0.967 176.785 175.800 0.030 0.000 0.834 278 F CA 1.238 59.250 58.000 0.019 0.000 1.147 278 F CB -1.738 37.263 39.000 0.002 0.000 1.245 278 F HN 0.575 nan 8.300 nan 0.000 0.509 279 S N -0.030 115.755 115.700 0.141 0.000 2.548 279 S HA 0.699 5.177 4.470 0.013 0.000 0.286 279 S C -0.764 173.874 174.600 0.064 0.000 1.098 279 S CA -0.828 57.431 58.200 0.100 0.000 0.930 279 S CB 1.413 64.654 63.200 0.069 0.000 1.070 279 S HN 0.190 nan 8.310 nan 0.000 0.480 280 L N 5.436 126.687 121.223 0.046 0.000 2.462 280 L HA 0.368 4.715 4.340 0.013 0.000 0.272 280 L C -1.690 175.106 176.870 -0.122 0.000 1.166 280 L CA -1.201 53.644 54.840 0.007 0.000 0.880 280 L CB 0.489 42.584 42.059 0.061 0.000 1.142 280 L HN 0.502 nan 8.230 nan 0.000 0.473 281 P HA -0.115 nan 4.420 nan 0.000 0.216 281 P C -1.522 175.707 177.300 -0.117 0.000 1.150 281 P CA 1.449 64.277 63.100 -0.453 0.000 0.843 281 P CB 0.040 31.137 31.700 -1.006 0.000 0.787 282 Y N -8.345 111.880 120.300 -0.126 0.000 2.662 282 Y HA 0.334 4.892 4.550 0.015 0.000 0.334 282 Y C 0.677 176.561 175.900 -0.026 0.000 1.185 282 Y CA -1.089 56.964 58.100 -0.078 0.000 1.074 282 Y CB -0.038 38.360 38.460 -0.103 0.000 1.330 282 Y HN -0.440 nan 8.280 nan 0.000 0.458 283 V N 1.165 121.145 119.914 0.110 0.000 2.688 283 V HA -0.229 3.899 4.120 0.013 0.000 0.256 283 V C 1.058 177.136 176.094 -0.026 0.000 1.084 283 V CA 2.487 64.819 62.300 0.052 0.000 1.103 283 V CB -0.378 31.488 31.823 0.070 0.000 0.688 283 V HN 0.919 nan 8.190 nan 0.000 0.480 284 Q N -1.508 118.240 119.800 -0.087 0.000 2.360 284 Q HA 0.135 4.483 4.340 0.013 0.000 0.202 284 Q C 0.201 175.874 176.000 -0.546 0.000 0.915 284 Q CA -0.180 55.230 55.803 -0.656 0.000 0.943 284 Q CB -0.051 28.046 28.738 -1.068 0.000 1.064 284 Q HN 0.729 nan 8.270 nan 0.000 0.511 285 Y N 0.197 120.094 120.300 -0.671 0.000 2.544 285 Y HA 0.032 4.589 4.550 0.011 0.000 0.330 285 Y C -0.091 175.507 175.900 -0.503 0.000 1.136 285 Y CA -0.188 57.435 58.100 -0.795 0.000 1.417 285 Y CB 0.207 38.059 38.460 -1.014 0.000 1.229 285 Y HN 0.127 nan 8.280 nan 0.000 0.532 286 F N 5.110 124.382 119.950 -1.131 0.000 2.814 286 F HA 0.484 5.019 4.527 0.013 0.000 0.326 286 F C 0.496 175.843 175.800 -0.754 0.000 1.159 286 F CA -0.534 56.894 58.000 -0.955 0.000 1.234 286 F CB -0.046 38.727 39.000 -0.378 0.000 1.016 286 F HN 0.568 nan 8.300 nan 0.000 0.510 287 G N -0.590 107.485 108.800 -1.208 0.000 2.511 287 G HA2 0.495 4.463 3.960 0.013 0.000 0.316 287 G HA3 0.495 4.463 3.960 0.013 0.000 0.316 287 G C 0.631 175.501 174.900 -0.049 0.000 1.210 287 G CA 0.065 44.826 45.100 -0.564 0.000 0.969 287 G HN 0.809 nan 8.290 nan 0.000 0.492 288 G N -1.685 107.136 108.800 0.035 0.000 4.794 288 G HA2 -0.128 3.840 3.960 0.013 0.000 0.275 288 G HA3 -0.128 3.840 3.960 0.013 0.000 0.275 288 G C -0.132 174.803 174.900 0.057 0.000 1.648 288 G CA 0.461 45.623 45.100 0.104 0.000 1.154 288 G HN 1.707 nan 8.290 nan 0.000 0.680 289 V N 1.792 121.703 119.914 -0.005 0.000 2.577 289 V HA 0.759 4.886 4.120 0.013 0.000 0.303 289 V C 0.107 176.114 176.094 -0.145 0.000 1.042 289 V CA 0.233 62.506 62.300 -0.045 0.000 0.872 289 V CB 1.500 33.278 31.823 -0.075 0.000 0.998 289 V HN 1.679 nan 8.190 nan 0.000 0.423 290 S N 2.865 118.509 115.700 -0.094 0.000 2.651 290 S HA 0.995 5.473 4.470 0.013 0.000 0.279 290 S C -0.731 173.942 174.600 0.122 0.000 1.148 290 S CA -0.411 57.714 58.200 -0.125 0.000 0.837 290 S CB 2.445 65.340 63.200 -0.509 0.000 1.138 290 S HN 1.672 nan 8.310 nan 0.000 0.478 291 A N 0.718 123.677 122.820 0.232 0.000 2.427 291 A HA 0.788 5.116 4.320 0.013 0.000 0.298 291 A C -1.773 176.081 177.584 0.451 0.000 1.036 291 A CA -0.561 51.650 52.037 0.290 0.000 0.701 291 A CB 0.968 20.071 19.000 0.170 0.000 1.250 291 A HN 0.692 nan 8.150 nan 0.000 0.412 292 L N 1.697 123.241 121.223 0.534 0.000 2.408 292 L HA 0.584 4.932 4.340 0.013 0.000 0.268 292 L C 0.847 178.019 176.870 0.503 0.000 0.986 292 L CA -0.109 55.063 54.840 0.554 0.000 0.820 292 L CB 2.086 44.574 42.059 0.715 0.000 1.303 292 L HN 0.858 nan 8.230 nan 0.000 0.411 293 S N 1.351 117.290 115.700 0.398 0.000 2.589 293 S HA 0.177 4.655 4.470 0.013 0.000 0.265 293 S C 1.142 176.040 174.600 0.496 0.000 1.342 293 S CA -0.246 58.178 58.200 0.372 0.000 1.005 293 S CB 0.719 64.075 63.200 0.261 0.000 0.909 293 S HN 0.704 nan 8.310 nan 0.000 0.555 294 K N 0.181 120.907 120.400 0.544 0.000 2.063 294 K HA -0.215 4.113 4.320 0.013 0.000 0.208 294 K C 2.336 179.168 176.600 0.386 0.000 1.048 294 K CA 1.581 58.227 56.287 0.598 0.000 0.928 294 K CB -0.295 32.525 32.500 0.533 0.000 0.713 294 K HN 0.750 nan 8.250 nan 0.000 0.442 295 Q N 0.931 120.897 119.800 0.277 0.000 2.084 295 Q HA -0.238 4.110 4.340 0.013 0.000 0.202 295 Q C 1.855 177.955 176.000 0.167 0.000 0.978 295 Q CA 1.843 57.759 55.803 0.188 0.000 0.844 295 Q CB -0.035 28.789 28.738 0.143 0.000 0.898 295 Q HN 0.518 nan 8.270 nan 0.000 0.426 296 Q N -0.827 119.097 119.800 0.206 0.000 2.079 296 Q HA -0.120 4.228 4.340 0.013 0.000 0.200 296 Q C 1.896 177.987 176.000 0.153 0.000 0.974 296 Q CA 1.468 57.375 55.803 0.173 0.000 0.840 296 Q CB -0.179 28.692 28.738 0.222 0.000 0.898 296 Q HN 0.353 nan 8.270 nan 0.000 0.430 297 F N 0.887 120.851 119.950 0.023 0.000 2.146 297 F HA -0.136 4.399 4.527 0.012 0.000 0.298 297 F C 1.709 177.332 175.800 -0.295 0.000 1.096 297 F CA 1.058 58.937 58.000 -0.201 0.000 1.275 297 F CB 0.046 38.807 39.000 -0.398 0.000 1.008 297 F HN -0.043 nan 8.300 nan 0.000 0.480 298 L N -0.793 120.446 121.223 0.026 0.000 2.083 298 L HA -0.224 4.124 4.340 0.013 0.000 0.209 298 L C 2.465 179.274 176.870 -0.101 0.000 1.083 298 L CA 1.815 56.627 54.840 -0.047 0.000 0.752 298 L CB -1.062 41.055 42.059 0.096 0.000 0.899 298 L HN 0.153 nan 8.230 nan 0.000 0.433 299 T N 0.127 114.649 114.554 -0.053 0.000 3.035 299 T HA -0.040 4.317 4.350 0.013 0.000 0.268 299 T C 1.448 176.094 174.700 -0.090 0.000 1.109 299 T CA 0.719 62.789 62.100 -0.050 0.000 1.119 299 T CB -0.179 68.680 68.868 -0.015 0.000 0.900 299 T HN 0.460 nan 8.240 nan 0.000 0.503 300 I N -1.500 118.970 120.570 -0.167 0.000 3.928 300 I HA 0.393 4.571 4.170 0.013 0.000 0.335 300 I C 0.541 176.499 176.117 -0.266 0.000 1.325 300 I CA -0.191 61.002 61.300 -0.180 0.000 1.107 300 I CB -0.421 37.471 38.000 -0.180 0.000 1.014 300 I HN 0.036 nan 8.210 nan 0.000 0.400 301 N N 2.326 120.839 118.700 -0.312 0.000 2.740 301 N HA -0.151 4.597 4.740 0.013 0.000 0.248 301 N C 0.563 175.730 175.510 -0.571 0.000 1.062 301 N CA 1.006 53.858 53.050 -0.331 0.000 0.704 301 N CB -1.251 37.124 38.487 -0.186 0.000 0.968 301 N HN 1.032 nan 8.380 nan 0.000 0.547 302 G N -1.504 106.618 108.800 -1.130 0.000 2.575 302 G HA2 -0.259 3.709 3.960 0.013 0.000 0.267 302 G HA3 -0.259 3.709 3.960 0.013 0.000 0.267 302 G C -0.222 174.135 174.900 -0.905 0.000 1.264 302 G CA 0.168 44.117 45.100 -1.919 0.000 0.935 302 G HN 0.443 nan 8.290 nan 0.000 0.568 303 F N 2.362 121.944 119.950 -0.614 0.000 2.440 303 F HA 0.613 5.147 4.527 0.012 0.000 0.328 303 F C -1.349 174.292 175.800 -0.265 0.000 1.070 303 F CA -2.459 55.311 58.000 -0.385 0.000 1.011 303 F CB 0.931 39.731 39.000 -0.334 0.000 1.226 303 F HN 0.322 nan 8.300 nan 0.000 0.491 304 P HA 0.072 nan 4.420 nan 0.000 0.268 304 P C -0.280 177.018 177.300 -0.003 0.000 1.205 304 P CA 0.012 63.113 63.100 0.002 0.000 0.771 304 P CB 0.959 32.708 31.700 0.081 0.000 0.858 305 N N 1.738 120.432 118.700 -0.010 0.000 2.236 305 N HA -0.025 4.723 4.740 0.013 0.000 0.196 305 N C 0.604 175.999 175.510 -0.192 0.000 1.114 305 N CA 0.284 53.278 53.050 -0.093 0.000 0.859 305 N CB -0.110 38.362 38.487 -0.026 0.000 0.982 305 N HN 0.524 nan 8.380 nan 0.000 0.493 306 N N -0.450 118.227 118.700 -0.038 0.000 2.273 306 N HA -0.030 4.718 4.740 0.013 0.000 0.231 306 N C -0.887 174.604 175.510 -0.032 0.000 1.134 306 N CA -0.373 52.673 53.050 -0.006 0.000 0.856 306 N CB -0.754 37.869 38.487 0.227 0.000 1.068 306 N HN 0.003 nan 8.380 nan 0.000 0.510 307 Y N 0.591 120.718 120.300 -0.289 0.000 2.751 307 Y HA 0.278 4.836 4.550 0.014 0.000 0.333 307 Y C -0.447 175.144 175.900 -0.514 0.000 1.122 307 Y CA -0.998 57.023 58.100 -0.132 0.000 1.367 307 Y CB -0.119 38.275 38.460 -0.110 0.000 1.242 307 Y HN 0.082 nan 8.280 nan 0.000 0.505 308 W N 2.703 123.650 121.300 -0.588 0.000 1.611 308 W HA 0.449 5.118 4.660 0.014 0.000 0.395 308 W C 1.136 177.122 176.519 -0.888 0.000 0.698 308 W CA -0.097 56.838 57.345 -0.684 0.000 1.845 308 W CB 0.394 29.445 29.460 -0.680 0.000 1.818 308 W HN 0.814 nan 8.180 nan 0.000 0.270 309 G N -0.215 108.418 108.800 -0.279 0.000 2.179 309 G HA2 -0.383 3.584 3.960 0.013 0.000 0.260 309 G HA3 -0.383 3.584 3.960 0.013 0.000 0.260 309 G C 1.040 175.930 174.900 -0.017 0.000 0.977 309 G CA 0.286 45.311 45.100 -0.126 0.000 0.641 309 G HN 0.609 nan 8.290 nan 0.000 0.533 310 W N 0.622 121.987 121.300 0.107 0.000 2.350 310 W HA 0.313 4.980 4.660 0.012 0.000 0.289 310 W C 1.771 178.267 176.519 -0.039 0.000 1.215 310 W CA 0.969 58.332 57.345 0.029 0.000 1.236 310 W CB -0.157 29.253 29.460 -0.084 0.000 1.130 310 W HN 1.340 nan 8.180 nan 0.000 0.541 311 G N -0.739 108.165 108.800 0.173 0.000 2.721 311 G HA2 0.244 4.212 3.960 0.013 0.000 0.686 311 G HA3 0.244 4.212 3.960 0.013 0.000 0.686 311 G C 0.351 174.922 174.900 -0.548 0.000 1.236 311 G CA -0.490 44.527 45.100 -0.138 0.000 0.786 311 G HN 1.105 nan 8.290 nan 0.000 0.616 312 G N 0.346 108.803 108.800 -0.571 0.000 2.157 312 G HA2 -0.092 3.876 3.960 0.013 0.000 0.239 312 G HA3 -0.092 3.876 3.960 0.013 0.000 0.239 312 G C 1.176 175.847 174.900 -0.381 0.000 0.982 312 G CA 1.316 46.126 45.100 -0.484 0.000 0.650 312 G HN 2.131 nan 8.290 nan 0.000 0.527 313 E N 0.939 120.764 120.200 -0.625 0.000 2.153 313 E HA -0.135 4.223 4.350 0.013 0.000 0.194 313 E C 1.312 177.547 176.600 -0.608 0.000 0.988 313 E CA 1.504 57.202 56.400 -1.169 0.000 0.811 313 E CB -0.345 28.836 29.700 -0.865 0.000 0.746 313 E HN 0.454 nan 8.360 nan 0.000 0.466 314 D N 1.514 121.707 120.400 -0.346 0.000 2.183 314 D HA -0.106 4.541 4.640 0.013 0.000 0.203 314 D C 1.381 177.624 176.300 -0.094 0.000 0.969 314 D CA 0.968 54.828 54.000 -0.232 0.000 0.842 314 D CB -0.141 40.527 40.800 -0.220 0.000 0.957 314 D HN 0.245 nan 8.370 nan 0.000 0.484 315 D N 0.753 121.135 120.400 -0.030 0.000 2.178 315 D HA -0.134 4.514 4.640 0.013 0.000 0.202 315 D C 1.699 178.044 176.300 0.074 0.000 0.974 315 D CA 0.618 54.676 54.000 0.098 0.000 0.841 315 D CB -0.115 40.802 40.800 0.195 0.000 0.953 315 D HN 0.282 nan 8.370 nan 0.000 0.478 316 D N 0.841 121.191 120.400 -0.082 0.000 2.117 316 D HA -0.108 4.540 4.640 0.013 0.000 0.198 316 D C 2.310 178.549 176.300 -0.101 0.000 0.982 316 D CA 0.463 54.408 54.000 -0.091 0.000 0.828 316 D CB 0.085 40.747 40.800 -0.230 0.000 0.967 316 D HN 0.176 nan 8.370 nan 0.000 0.464 317 I N 0.277 120.742 120.570 -0.175 0.000 2.163 317 I HA -0.260 3.918 4.170 0.013 0.000 0.243 317 I C 2.472 178.505 176.117 -0.140 0.000 1.085 317 I CA 0.902 62.098 61.300 -0.173 0.000 1.347 317 I CB -0.467 37.347 38.000 -0.310 0.000 1.044 317 I HN 0.010 nan 8.210 nan 0.000 0.408 318 F N 2.373 122.171 119.950 -0.254 0.000 2.091 318 F HA -0.300 4.234 4.527 0.012 0.000 0.299 318 F C 2.363 178.062 175.800 -0.168 0.000 1.103 318 F CA 1.878 59.695 58.000 -0.305 0.000 1.228 318 F CB -0.425 38.459 39.000 -0.193 0.000 0.984 318 F HN 0.096 nan 8.300 nan 0.000 0.477 319 N N 0.709 119.435 118.700 0.044 0.000 2.149 319 N HA -0.169 4.578 4.740 0.013 0.000 0.188 319 N C 1.912 177.369 175.510 -0.088 0.000 1.019 319 N CA 1.520 54.559 53.050 -0.017 0.000 0.857 319 N CB -0.482 38.049 38.487 0.074 0.000 0.997 319 N HN 0.418 nan 8.380 nan 0.000 0.426 320 R N 0.577 121.020 120.500 -0.095 0.000 2.073 320 R HA 0.005 4.353 4.340 0.013 0.000 0.234 320 R C 2.330 178.570 176.300 -0.099 0.000 1.134 320 R CA 0.836 56.898 56.100 -0.063 0.000 0.952 320 R CB -0.464 29.784 30.300 -0.087 0.000 0.850 320 R HN 0.221 nan 8.270 nan 0.000 0.433 321 L N 0.204 121.288 121.223 -0.231 0.000 2.017 321 L HA -0.181 4.167 4.340 0.013 0.000 0.208 321 L C 2.443 179.137 176.870 -0.294 0.000 1.073 321 L CA 1.105 55.778 54.840 -0.278 0.000 0.745 321 L CB -0.584 41.220 42.059 -0.425 0.000 0.894 321 L HN 0.034 nan 8.230 nan 0.000 0.432 322 V N -0.596 119.067 119.914 -0.418 0.000 2.343 322 V HA -0.295 3.832 4.120 0.013 0.000 0.247 322 V C 2.262 178.253 176.094 -0.172 0.000 1.051 322 V CA 1.753 63.843 62.300 -0.349 0.000 1.036 322 V CB -0.628 30.916 31.823 -0.464 0.000 0.654 322 V HN 0.309 nan 8.190 nan 0.000 0.451 323 F N 1.155 120.992 119.950 -0.188 0.000 2.216 323 F HA -0.098 4.436 4.527 0.012 0.000 0.300 323 F C 2.259 177.998 175.800 -0.103 0.000 1.085 323 F CA 1.327 59.256 58.000 -0.117 0.000 1.326 323 F CB -0.070 38.873 39.000 -0.095 0.000 1.027 323 F HN -0.012 nan 8.300 nan 0.000 0.497 324 R N 0.406 120.789 120.500 -0.196 0.000 2.320 324 R HA 0.217 4.565 4.340 0.013 0.000 0.211 324 R C 1.493 177.668 176.300 -0.207 0.000 0.931 324 R CA 0.650 56.624 56.100 -0.210 0.000 1.071 324 R CB -0.999 29.244 30.300 -0.095 0.000 1.025 324 R HN 0.416 nan 8.270 nan 0.000 0.495 325 G N 0.890 109.554 108.800 -0.227 0.000 2.143 325 G HA2 -0.279 3.688 3.960 0.013 0.000 0.249 325 G HA3 -0.279 3.688 3.960 0.013 0.000 0.249 325 G C 0.203 175.026 174.900 -0.128 0.000 0.981 325 G CA 0.214 45.210 45.100 -0.173 0.000 0.665 325 G HN 0.226 nan 8.290 nan 0.000 0.528 326 M N 0.839 120.353 119.600 -0.143 0.000 2.359 326 M HA 0.599 5.087 4.480 0.013 0.000 0.322 326 M C 0.881 177.093 176.300 -0.147 0.000 1.166 326 M CA -0.054 55.178 55.300 -0.114 0.000 1.067 326 M CB 1.691 34.230 32.600 -0.102 0.000 1.523 326 M HN 0.463 nan 8.290 nan 0.000 0.467 327 S N 0.672 116.320 115.700 -0.086 0.000 2.806 327 S HA 0.732 5.209 4.470 0.013 0.000 0.315 327 S C -0.658 173.925 174.600 -0.027 0.000 1.127 327 S CA -1.026 57.133 58.200 -0.069 0.000 0.918 327 S CB 1.288 64.483 63.200 -0.009 0.000 1.240 327 S HN 0.495 nan 8.310 nan 0.000 0.552 328 I N 1.968 122.564 120.570 0.044 0.000 2.336 328 I HA 0.452 4.630 4.170 0.013 0.000 0.292 328 I C 0.414 176.610 176.117 0.131 0.000 0.991 328 I CA -0.274 61.100 61.300 0.123 0.000 1.227 328 I CB 1.149 39.280 38.000 0.218 0.000 1.366 328 I HN 0.768 nan 8.210 nan 0.000 0.466 329 S N 7.536 123.317 115.700 0.136 0.000 2.554 329 S HA 0.639 5.116 4.470 0.013 0.000 0.278 329 S C -0.247 174.366 174.600 0.022 0.000 1.242 329 S CA -0.514 57.712 58.200 0.042 0.000 1.051 329 S CB 0.894 64.090 63.200 -0.007 0.000 0.986 329 S HN 0.599 nan 8.310 nan 0.000 0.502 330 R N 2.907 123.380 120.500 -0.046 0.000 2.651 330 R HA 0.496 4.843 4.340 0.013 0.000 0.278 330 R C -2.596 173.631 176.300 -0.123 0.000 1.010 330 R CA -1.814 54.260 56.100 -0.044 0.000 0.896 330 R CB 1.886 32.220 30.300 0.056 0.000 1.211 330 R HN 0.538 nan 8.270 nan 0.000 0.456 331 P HA -0.017 nan 4.420 nan 0.000 0.274 331 P C -0.833 176.441 177.300 -0.044 0.000 1.256 331 P CA -0.492 62.546 63.100 -0.104 0.000 0.795 331 P CB 0.550 32.212 31.700 -0.064 0.000 1.038 332 N N 0.107 118.791 118.700 -0.026 0.000 2.458 332 N HA -0.047 4.701 4.740 0.013 0.000 0.258 332 N C 1.343 176.851 175.510 -0.004 0.000 1.219 332 N CA 0.420 53.463 53.050 -0.012 0.000 0.902 332 N CB 0.943 39.420 38.487 -0.016 0.000 1.076 332 N HN 0.408 nan 8.380 nan 0.000 0.455 333 A N 3.965 126.789 122.820 0.006 0.000 1.978 333 A HA -0.129 4.198 4.320 0.013 0.000 0.220 333 A C 2.207 179.797 177.584 0.010 0.000 1.170 333 A CA 1.597 53.646 52.037 0.019 0.000 0.636 333 A CB -0.543 18.477 19.000 0.034 0.000 0.810 333 A HN 0.586 nan 8.150 nan 0.000 0.448 334 V N 0.068 119.975 119.914 -0.012 0.000 2.407 334 V HA -0.228 3.900 4.120 0.013 0.000 0.248 334 V C 2.470 178.550 176.094 -0.025 0.000 1.055 334 V CA 2.032 64.311 62.300 -0.035 0.000 1.049 334 V CB -0.768 31.026 31.823 -0.049 0.000 0.662 334 V HN 0.675 nan 8.190 nan 0.000 0.455 335 V N -1.703 118.208 119.914 -0.006 0.000 3.647 335 V HA 0.394 4.522 4.120 0.013 0.000 0.279 335 V C 1.777 177.896 176.094 0.042 0.000 1.314 335 V CA 1.119 63.433 62.300 0.024 0.000 1.125 335 V CB -0.228 31.626 31.823 0.052 0.000 0.907 335 V HN 0.362 nan 8.190 nan 0.000 0.434 336 G N 1.717 110.535 108.800 0.030 0.000 3.233 336 G HA2 0.159 4.127 3.960 0.013 0.000 0.227 336 G HA3 0.159 4.127 3.960 0.013 0.000 0.227 336 G C 0.653 175.586 174.900 0.056 0.000 1.175 336 G CA 0.568 45.686 45.100 0.029 0.000 0.781 336 G HN 0.660 nan 8.290 nan 0.000 0.542 337 T N -0.220 114.385 114.554 0.086 0.000 2.919 337 T HA 0.477 4.834 4.350 0.013 0.000 0.302 337 T C 0.226 175.012 174.700 0.143 0.000 1.031 337 T CA 0.048 62.255 62.100 0.178 0.000 1.127 337 T CB 1.538 70.500 68.868 0.157 0.000 0.952 337 T HN 0.278 nan 8.240 nan 0.000 0.540 338 T N 0.528 115.172 114.554 0.150 0.000 2.909 338 T HA 0.591 4.949 4.350 0.013 0.000 0.299 338 T C -0.682 174.049 174.700 0.051 0.000 1.073 338 T CA -1.251 60.897 62.100 0.080 0.000 0.999 338 T CB 1.653 70.552 68.868 0.052 0.000 1.098 338 T HN 0.681 nan 8.240 nan 0.000 0.477 339 R N 1.365 121.903 120.500 0.063 0.000 2.474 339 R HA 0.370 4.718 4.340 0.013 0.000 0.295 339 R C -0.497 175.877 176.300 0.124 0.000 0.980 339 R CA -0.815 55.341 56.100 0.093 0.000 0.934 339 R CB 1.138 31.512 30.300 0.124 0.000 1.101 339 R HN 0.773 nan 8.270 nan 0.000 0.469 340 H N 4.229 123.270 119.070 -0.049 0.000 2.459 340 H HA 0.274 4.837 4.556 0.012 0.000 0.332 340 H C -0.506 174.672 175.328 -0.250 0.000 1.094 340 H CA -0.644 55.311 56.048 -0.154 0.000 1.224 340 H CB 0.986 30.615 29.762 -0.221 0.000 1.449 340 H HN 0.491 nan 8.280 nan 0.000 0.484 341 I N 6.422 126.347 120.570 -1.075 0.000 2.363 341 I HA 0.108 4.285 4.170 0.013 0.000 0.292 341 I C 0.747 176.311 176.117 -0.922 0.000 1.075 341 I CA -0.494 60.068 61.300 -1.231 0.000 1.333 341 I CB 0.216 37.281 38.000 -1.558 0.000 1.415 341 I HN 0.345 nan 8.210 nan 0.000 0.502 342 R N 5.363 125.593 120.500 -0.451 0.000 2.640 342 R HA 0.156 4.504 4.340 0.013 0.000 0.270 342 R C -0.503 175.770 176.300 -0.046 0.000 1.024 342 R CA 0.058 56.027 56.100 -0.218 0.000 1.085 342 R CB 0.085 30.343 30.300 -0.070 0.000 0.963 342 R HN 0.703 nan 8.270 nan 0.000 0.426 343 H N -2.440 116.656 119.070 0.044 0.000 2.954 343 H HA 0.335 4.898 4.556 0.012 0.000 0.361 343 H C -0.287 175.073 175.328 0.053 0.000 1.122 343 H CA -0.924 55.172 56.048 0.081 0.000 1.217 343 H CB 0.870 30.721 29.762 0.149 0.000 1.776 343 H HN 0.561 nan 8.280 nan 0.000 0.533 352 N N 3.977 122.602 118.700 -0.125 0.000 2.036 352 N HA 0.002 4.750 4.740 0.013 0.000 0.288 352 N C -1.743 173.550 175.510 -0.361 0.000 1.293 352 N CA 0.427 53.236 53.050 -0.401 0.000 0.808 352 N CB 0.280 38.562 38.487 -0.342 0.000 1.040 352 N HN 0.372 nan 8.380 nan 0.000 0.489 353 P HA -0.025 nan 4.420 nan 0.000 0.269 353 P C -0.849 176.413 177.300 -0.063 0.000 1.217 353 P CA 0.116 63.114 63.100 -0.170 0.000 0.783 353 P CB 0.768 32.418 31.700 -0.082 0.000 0.898 354 Q N -0.103 119.637 119.800 -0.099 0.000 2.399 354 Q HA 0.417 4.765 4.340 0.013 0.000 0.276 354 Q C -0.148 175.529 176.000 -0.538 0.000 1.098 354 Q CA -1.005 54.605 55.803 -0.322 0.000 0.827 354 Q CB 2.459 30.983 28.738 -0.357 0.000 1.386 354 Q HN 0.356 nan 8.270 nan 0.000 0.443 355 R N 1.559 121.481 120.500 -0.962 0.000 2.316 355 R HA 0.188 4.535 4.340 0.013 0.000 0.314 355 R C -1.125 174.959 176.300 -0.360 0.000 1.069 355 R CA -0.078 55.551 56.100 -0.786 0.000 0.959 355 R CB 0.224 29.942 30.300 -0.971 0.000 0.987 355 R HN 0.393 nan 8.270 nan 0.000 0.446 356 F N 3.106 122.998 119.950 -0.097 0.000 2.429 356 F HA 0.026 4.561 4.527 0.012 0.000 0.348 356 F C 1.420 177.217 175.800 -0.005 0.000 1.109 356 F CA -0.170 57.823 58.000 -0.010 0.000 1.232 356 F CB 0.770 39.820 39.000 0.083 0.000 1.157 356 F HN 0.662 nan 8.300 nan 0.000 0.564 357 D N 2.133 122.631 120.400 0.163 0.000 1.761 357 D HA -0.113 4.534 4.640 0.013 0.000 0.299 357 D C 0.944 177.336 176.300 0.152 0.000 1.042 357 D CA 1.361 55.425 54.000 0.108 0.000 0.906 357 D CB 0.097 40.933 40.800 0.060 0.000 1.328 357 D HN 0.566 nan 8.370 nan 0.000 0.486 358 R N -0.587 119.998 120.500 0.141 0.000 3.741 358 R HA -0.232 4.115 4.340 0.013 0.000 0.292 358 R C 1.329 177.722 176.300 0.156 0.000 1.176 358 R CA 0.954 57.160 56.100 0.176 0.000 0.794 358 R CB -2.772 27.689 30.300 0.269 0.000 1.213 358 R HN 0.454 nan 8.270 nan 0.000 0.494 359 I N 0.569 121.204 120.570 0.108 0.000 2.179 359 I HA -0.249 3.929 4.170 0.013 0.000 0.242 359 I C 2.857 178.999 176.117 0.042 0.000 1.088 359 I CA 1.825 63.173 61.300 0.080 0.000 1.357 359 I CB -0.426 37.620 38.000 0.077 0.000 1.051 359 I HN 0.535 nan 8.210 nan 0.000 0.409 360 A N -0.256 122.589 122.820 0.042 0.000 1.933 360 A HA -0.291 4.037 4.320 0.013 0.000 0.218 360 A C 2.223 179.833 177.584 0.044 0.000 1.175 360 A CA 1.781 53.825 52.037 0.011 0.000 0.628 360 A CB -1.188 17.816 19.000 0.006 0.000 0.814 360 A HN 0.533 nan 8.150 nan 0.000 0.444 361 H N -0.629 118.418 119.070 -0.038 0.000 2.289 361 H HA -0.145 4.419 4.556 0.013 0.000 0.296 361 H C 2.248 177.549 175.328 -0.046 0.000 1.091 361 H CA 1.794 57.821 56.048 -0.035 0.000 1.274 361 H CB 0.083 29.840 29.762 -0.008 0.000 1.364 361 H HN 0.458 nan 8.280 nan 0.000 0.490 362 T N 0.694 115.249 114.554 0.002 0.000 2.684 362 T HA -0.190 4.168 4.350 0.013 0.000 0.267 362 T C 1.938 176.535 174.700 -0.173 0.000 1.036 362 T CA 1.640 63.672 62.100 -0.112 0.000 1.148 362 T CB -0.215 68.615 68.868 -0.063 0.000 0.863 362 T HN 0.341 nan 8.240 nan 0.000 0.436 363 K N 0.897 121.163 120.400 -0.222 0.000 2.097 363 K HA -0.158 4.169 4.320 0.013 0.000 0.206 363 K C 2.373 178.798 176.600 -0.292 0.000 1.049 363 K CA 1.566 57.585 56.287 -0.447 0.000 0.933 363 K CB -0.090 32.099 32.500 -0.518 0.000 0.717 363 K HN 0.488 nan 8.250 nan 0.000 0.442 364 E N -0.152 119.964 120.200 -0.140 0.000 2.072 364 E HA -0.153 4.205 4.350 0.013 0.000 0.191 364 E C 1.468 178.037 176.600 -0.053 0.000 0.985 364 E CA 1.837 58.198 56.400 -0.065 0.000 0.801 364 E CB 0.066 29.779 29.700 0.022 0.000 0.750 364 E HN 0.465 nan 8.360 nan 0.000 0.452 365 T N -1.790 112.728 114.554 -0.061 0.000 3.014 365 T HA 0.042 4.399 4.350 0.013 0.000 0.250 365 T C 2.028 176.675 174.700 -0.089 0.000 1.060 365 T CA 0.406 62.467 62.100 -0.066 0.000 1.040 365 T CB -0.250 68.563 68.868 -0.091 0.000 0.971 365 T HN 0.314 nan 8.240 nan 0.000 0.497 366 M N 1.071 120.600 119.600 -0.117 0.000 2.144 366 M HA 0.059 4.547 4.480 0.013 0.000 0.260 366 M C 1.789 178.037 176.300 -0.086 0.000 1.067 366 M CA 1.761 56.997 55.300 -0.107 0.000 1.095 366 M CB -0.972 31.559 32.600 -0.114 0.000 1.365 366 M HN 0.148 nan 8.290 nan 0.000 0.406 367 L N 0.726 121.908 121.223 -0.069 0.000 2.418 367 L HA 0.023 4.371 4.340 0.013 0.000 0.218 367 L C 2.254 179.100 176.870 -0.040 0.000 1.125 367 L CA 0.933 55.743 54.840 -0.049 0.000 0.835 367 L CB -0.444 41.598 42.059 -0.028 0.000 0.953 367 L HN 0.584 nan 8.230 nan 0.000 0.454 368 S N -2.962 112.716 115.700 -0.036 0.000 2.523 368 S HA 0.047 4.525 4.470 0.013 0.000 0.217 368 S C 0.304 174.895 174.600 -0.015 0.000 0.996 368 S CA -0.395 57.793 58.200 -0.019 0.000 0.921 368 S CB 0.149 63.344 63.200 -0.009 0.000 0.829 368 S HN 0.280 nan 8.310 nan 0.000 0.495 369 D N 0.186 120.569 120.400 -0.029 0.000 2.505 369 D HA 0.653 5.300 4.640 0.013 0.000 0.250 369 D C 0.169 176.439 176.300 -0.050 0.000 1.164 369 D CA 0.142 54.130 54.000 -0.020 0.000 0.870 369 D CB 1.093 41.887 40.800 -0.010 0.000 1.160 369 D HN 0.297 nan 8.370 nan 0.000 0.549 370 G N 2.127 110.896 108.800 -0.052 0.000 2.566 370 G HA2 -0.037 3.931 3.960 0.013 0.000 0.138 370 G HA3 -0.037 3.931 3.960 0.013 0.000 0.138 370 G C 0.132 174.981 174.900 -0.086 0.000 1.133 370 G CA -0.101 44.935 45.100 -0.107 0.000 1.037 370 G HN 0.463 nan 8.290 nan 0.000 0.491 371 L N 1.781 122.916 121.223 -0.146 0.000 2.046 371 L HA 0.001 4.349 4.340 0.013 0.000 0.208 371 L C 2.709 179.584 176.870 0.009 0.000 1.077 371 L CA 3.082 57.891 54.840 -0.051 0.000 0.747 371 L CB -0.876 41.135 42.059 -0.079 0.000 0.896 371 L HN 0.698 nan 8.230 nan 0.000 0.432 372 N N -0.905 117.784 118.700 -0.018 0.000 2.223 372 N HA -0.172 4.575 4.740 0.013 0.000 0.185 372 N C 1.515 177.038 175.510 0.022 0.000 1.016 372 N CA 1.633 54.687 53.050 0.007 0.000 0.863 372 N CB -1.029 37.454 38.487 -0.007 0.000 0.983 372 N HN 0.545 nan 8.380 nan 0.000 0.429 373 S N -0.985 114.727 115.700 0.021 0.000 2.540 373 S HA 0.222 4.699 4.470 0.013 0.000 0.218 373 S C 0.477 175.116 174.600 0.065 0.000 0.977 373 S CA -0.814 57.408 58.200 0.038 0.000 0.918 373 S CB -0.511 62.708 63.200 0.032 0.000 0.806 373 S HN 0.248 nan 8.310 nan 0.000 0.496 374 L N 4.120 125.392 121.223 0.083 0.000 2.513 374 L HA 0.443 4.790 4.340 0.013 0.000 0.272 374 L C -0.048 176.928 176.870 0.176 0.000 1.187 374 L CA 0.977 55.903 54.840 0.143 0.000 0.895 374 L CB 0.289 42.456 42.059 0.180 0.000 1.147 374 L HN 0.446 nan 8.230 nan 0.000 0.483 375 T N 2.701 117.381 114.554 0.209 0.000 2.912 375 T HA 0.784 5.142 4.350 0.013 0.000 0.299 375 T C -0.850 174.009 174.700 0.265 0.000 1.052 375 T CA -0.436 61.745 62.100 0.135 0.000 0.996 375 T CB 1.530 70.443 68.868 0.074 0.000 1.070 375 T HN 0.784 nan 8.240 nan 0.000 0.465 376 Y N -0.959 119.376 120.300 0.058 0.000 2.774 376 Y HA 0.634 5.192 4.550 0.013 0.000 0.346 376 Y C -1.839 174.094 175.900 0.055 0.000 1.222 376 Y CA -1.395 56.743 58.100 0.062 0.000 1.088 376 Y CB 1.030 39.526 38.460 0.061 0.000 1.354 376 Y HN 0.719 nan 8.280 nan 0.000 0.455 377 Q N 1.539 121.454 119.800 0.192 0.000 2.330 377 Q HA 0.643 4.991 4.340 0.013 0.000 0.269 377 Q C -1.426 174.698 176.000 0.206 0.000 1.022 377 Q CA -1.357 54.504 55.803 0.097 0.000 0.796 377 Q CB 3.321 32.103 28.738 0.073 0.000 1.271 377 Q HN 0.593 nan 8.270 nan 0.000 0.450 378 V N 4.847 124.863 119.914 0.171 0.000 2.408 378 V HA 0.069 4.196 4.120 0.013 0.000 0.267 378 V C 0.953 177.116 176.094 0.116 0.000 1.047 378 V CA 0.257 62.669 62.300 0.188 0.000 0.937 378 V CB 0.451 32.381 31.823 0.179 0.000 0.999 378 V HN 0.809 nan 8.190 nan 0.000 0.472 379 L N 2.525 123.816 121.223 0.113 0.000 2.354 379 L HA 0.360 4.707 4.340 0.013 0.000 0.212 379 L C 0.404 177.317 176.870 0.072 0.000 1.091 379 L CA 0.641 55.532 54.840 0.085 0.000 0.828 379 L CB 0.234 42.345 42.059 0.087 0.000 0.973 379 L HN 0.652 nan 8.230 nan 0.000 0.461 380 D N -1.260 119.187 120.400 0.078 0.000 2.803 380 D HA 0.399 5.046 4.640 0.013 0.000 0.218 380 D C -1.424 174.908 176.300 0.055 0.000 1.245 380 D CA -0.159 53.876 54.000 0.058 0.000 0.821 380 D CB 2.599 43.436 40.800 0.061 0.000 1.626 380 D HN -0.328 nan 8.370 nan 0.000 0.487 381 V N 3.665 123.591 119.914 0.021 0.000 2.525 381 V HA 0.496 4.624 4.120 0.013 0.000 0.299 381 V C -0.800 175.248 176.094 -0.076 0.000 1.034 381 V CA -0.716 61.587 62.300 0.005 0.000 0.863 381 V CB 1.642 33.479 31.823 0.024 0.000 0.999 381 V HN 0.468 nan 8.190 nan 0.000 0.423 382 Q N 4.516 124.225 119.800 -0.152 0.000 2.325 382 Q HA 0.532 4.880 4.340 0.013 0.000 0.270 382 Q C -0.839 174.843 176.000 -0.531 0.000 1.020 382 Q CA -0.656 54.913 55.803 -0.391 0.000 0.785 382 Q CB 2.890 31.296 28.738 -0.553 0.000 1.259 382 Q HN 0.558 nan 8.270 nan 0.000 0.452 383 R N 2.819 123.025 120.500 -0.490 0.000 2.229 383 R HA 0.415 4.763 4.340 0.013 0.000 0.328 383 R C -0.519 175.434 176.300 -0.579 0.000 1.009 383 R CA -0.257 55.597 56.100 -0.409 0.000 0.864 383 R CB 0.465 30.628 30.300 -0.229 0.000 1.085 383 R HN 0.529 nan 8.270 nan 0.000 0.453 384 Y N 2.284 122.365 120.300 -0.364 0.000 2.534 384 Y HA 0.251 4.809 4.550 0.013 0.000 0.329 384 Y C -1.215 174.549 175.900 -0.226 0.000 1.154 384 Y CA -2.448 55.437 58.100 -0.358 0.000 1.192 384 Y CB 1.195 39.262 38.460 -0.656 0.000 1.275 384 Y HN 0.361 nan 8.280 nan 0.000 0.491 385 P HA -0.172 nan 4.420 nan 0.000 0.216 385 P C 0.732 178.048 177.300 0.026 0.000 1.150 385 P CA 1.804 64.912 63.100 0.013 0.000 0.843 385 P CB 0.243 31.954 31.700 0.018 0.000 0.787 386 L N -3.961 117.340 121.223 0.129 0.000 2.693 386 L HA 0.231 4.578 4.340 0.013 0.000 0.235 386 L C 0.178 177.380 176.870 0.553 0.000 1.127 386 L CA -0.403 54.595 54.840 0.264 0.000 0.914 386 L CB -0.025 42.222 42.059 0.314 0.000 1.193 386 L HN 0.078 nan 8.230 nan 0.000 0.502 387 Y N -4.539 115.854 120.300 0.155 0.000 2.732 387 Y HA 0.461 5.019 4.550 0.013 0.000 0.342 387 Y C -0.953 174.962 175.900 0.025 0.000 1.203 387 Y CA -1.268 56.877 58.100 0.074 0.000 1.092 387 Y CB 0.711 39.209 38.460 0.064 0.000 1.345 387 Y HN -0.348 nan 8.280 nan 0.000 0.458 388 T N 2.687 117.210 114.554 -0.050 0.000 2.794 388 T HA 0.356 4.713 4.350 0.013 0.000 0.280 388 T C -1.147 173.595 174.700 0.069 0.000 0.987 388 T CA -0.597 61.430 62.100 -0.122 0.000 0.993 388 T CB 1.331 70.085 68.868 -0.190 0.000 0.939 388 T HN 0.653 nan 8.240 nan 0.000 0.449 389 Q N 3.567 123.399 119.800 0.054 0.000 2.333 389 Q HA 0.566 4.914 4.340 0.013 0.000 0.265 389 Q C -1.326 174.740 176.000 0.110 0.000 0.989 389 Q CA -0.619 55.279 55.803 0.157 0.000 0.842 389 Q CB 0.707 29.603 28.738 0.263 0.000 1.262 389 Q HN 0.639 nan 8.270 nan 0.000 0.451 390 I N 3.629 124.283 120.570 0.139 0.000 2.355 390 I HA 0.282 4.460 4.170 0.013 0.000 0.288 390 I C -0.460 175.736 176.117 0.131 0.000 0.999 390 I CA -0.648 60.730 61.300 0.131 0.000 1.163 390 I CB 1.933 40.021 38.000 0.146 0.000 1.316 390 I HN 0.535 nan 8.210 nan 0.000 0.454 391 T N 6.511 121.143 114.554 0.129 0.000 2.744 391 T HA 0.486 4.843 4.350 0.013 0.000 0.291 391 T C -0.066 174.715 174.700 0.135 0.000 0.957 391 T CA -0.473 61.712 62.100 0.142 0.000 1.002 391 T CB 1.067 70.017 68.868 0.137 0.000 0.919 391 T HN 0.427 nan 8.240 nan 0.000 0.468 392 V N 0.569 120.563 119.914 0.133 0.000 2.876 392 V HA 0.658 4.786 4.120 0.013 0.000 0.312 392 V C -0.770 175.410 176.094 0.143 0.000 1.085 392 V CA -1.160 61.230 62.300 0.150 0.000 0.945 392 V CB 2.345 34.240 31.823 0.119 0.000 1.017 392 V HN 0.663 nan 8.190 nan 0.000 0.428 393 D N 2.964 123.464 120.400 0.166 0.000 2.359 393 D HA 0.383 5.031 4.640 0.013 0.000 0.230 393 D C 0.636 177.049 176.300 0.189 0.000 1.118 393 D CA -0.380 53.710 54.000 0.150 0.000 0.844 393 D CB 1.558 42.432 40.800 0.124 0.000 1.059 393 D HN 0.796 nan 8.370 nan 0.000 0.493 394 I N 1.143 121.821 120.570 0.181 0.000 3.891 394 I HA 0.435 4.612 4.170 0.013 0.000 0.331 394 I C 0.962 177.264 176.117 0.308 0.000 1.406 394 I CA -0.406 61.025 61.300 0.219 0.000 1.139 394 I CB 0.027 38.099 38.000 0.120 0.000 1.056 394 I HN 0.435 nan 8.210 nan 0.000 0.399 395 G N 2.005 110.941 108.800 0.226 0.000 2.642 395 G HA2 -0.174 3.794 3.960 0.013 0.000 0.231 395 G HA3 -0.174 3.794 3.960 0.013 0.000 0.231 395 G C -0.152 174.788 174.900 0.067 0.000 1.338 395 G CA -0.094 45.104 45.100 0.162 0.000 0.883 395 G HN 0.764 nan 8.290 nan 0.000 0.570 396 T N -1.383 113.058 114.554 -0.188 0.000 2.901 396 T HA 0.780 5.138 4.350 0.013 0.000 0.293 396 T C -2.945 171.146 174.700 -1.015 0.000 1.084 396 T CA -0.906 60.822 62.100 -0.620 0.000 1.008 396 T CB 2.468 71.133 68.868 -0.338 0.000 1.170 396 T HN 0.814 nan 8.240 nan 0.000 0.509 397 P HA 0.195 nan 4.420 nan 0.000 0.261 397 P C -0.258 176.765 177.300 -0.462 0.000 1.183 397 P CA 0.100 62.376 63.100 -1.373 0.000 0.761 397 P CB 0.417 31.428 31.700 -1.148 0.000 0.785 398 S N 0.000 115.594 115.700 -0.176 0.000 2.498 398 S HA 0.000 4.478 4.470 0.013 0.000 0.327 398 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 398 S CB 0.000 63.227 63.200 0.046 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517