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 2fya_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 IRHSRXXXXX XNPQRFDRIA 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 3.951 3.960 -0.015 0.000 0.244 121 G C 0.000 174.899 174.900 -0.001 0.000 0.946 121 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 122 R N 0.218 120.717 120.500 -0.002 0.000 2.608 122 R HA 0.956 5.287 4.340 -0.015 0.000 0.255 122 R C 0.512 176.810 176.300 -0.003 0.000 1.086 122 R CA -0.640 55.459 56.100 -0.002 0.000 1.125 122 R CB 0.768 31.067 30.300 -0.003 0.000 1.193 122 R HN 1.093 nan 8.270 nan 0.000 0.553 123 G N -1.169 107.629 108.800 -0.003 0.000 2.345 123 G HA2 0.213 4.164 3.960 -0.015 0.000 0.310 123 G HA3 0.213 4.164 3.960 -0.015 0.000 0.310 123 G C -1.359 173.538 174.900 -0.005 0.000 1.476 123 G CA -0.506 44.592 45.100 -0.004 0.000 0.978 123 G HN 0.639 nan 8.290 nan 0.000 0.656 124 S N -0.706 114.991 115.700 -0.005 0.000 2.562 124 S HA 0.737 5.198 4.470 -0.015 0.000 0.281 124 S C 0.544 175.140 174.600 -0.007 0.000 1.333 124 S CA 0.969 59.165 58.200 -0.006 0.000 1.052 124 S CB 0.518 63.714 63.200 -0.007 0.000 0.884 124 S HN 2.195 nan 8.310 nan 0.000 0.506 125 A N 3.689 126.505 122.820 -0.007 0.000 2.574 125 A HA 0.684 4.995 4.320 -0.015 0.000 0.297 125 A C -0.292 177.286 177.584 -0.009 0.000 1.062 125 A CA -0.737 51.296 52.037 -0.008 0.000 0.686 125 A CB 1.488 20.484 19.000 -0.006 0.000 1.285 125 A HN 0.723 nan 8.150 nan 0.000 0.403 126 S N 0.494 116.188 115.700 -0.010 0.000 2.617 126 S HA 0.513 4.974 4.470 -0.015 0.000 0.269 126 S C 0.325 174.918 174.600 -0.012 0.000 1.292 126 S CA -0.467 57.726 58.200 -0.012 0.000 1.010 126 S CB 0.423 63.615 63.200 -0.013 0.000 0.944 126 S HN 0.542 nan 8.310 nan 0.000 0.536 127 L N 3.615 124.829 121.223 -0.014 0.000 2.483 127 L HA 0.220 4.551 4.340 -0.015 0.000 0.276 127 L C -1.541 175.322 176.870 -0.013 0.000 1.213 127 L CA -1.334 53.498 54.840 -0.014 0.000 0.843 127 L CB -0.075 41.973 42.059 -0.018 0.000 1.107 127 L HN 0.444 nan 8.230 nan 0.000 0.487 128 P HA 0.181 nan 4.420 nan 0.000 0.274 128 P C -0.878 176.416 177.300 -0.011 0.000 1.237 128 P CA -0.563 62.532 63.100 -0.008 0.000 0.793 128 P CB 1.015 32.713 31.700 -0.003 0.000 0.977 129 A N 1.544 124.356 122.820 -0.014 0.000 2.406 129 A HA 0.222 4.533 4.320 -0.015 0.000 0.243 129 A C 0.552 178.131 177.584 -0.009 0.000 1.082 129 A CA -0.379 51.645 52.037 -0.021 0.000 0.786 129 A CB -0.426 18.555 19.000 -0.031 0.000 1.029 129 A HN 0.685 nan 8.150 nan 0.000 0.495 130 c N 2.501 121.097 118.600 -0.006 0.000 2.689 130 c HA 0.406 4.967 4.570 -0.015 0.000 0.409 130 c C -1.419 172.683 174.090 0.021 0.000 1.293 130 c CA -0.537 55.803 56.329 0.018 0.000 2.136 130 c CB -0.432 42.103 42.510 0.042 0.000 2.719 130 c HN 0.766 nan 8.230 nan 0.000 0.644 131 P HA 0.058 nan 4.420 nan 0.000 0.270 131 P C 0.406 177.737 177.300 0.052 0.000 1.223 131 P CA 0.287 63.407 63.100 0.035 0.000 0.785 131 P CB 0.557 32.277 31.700 0.033 0.000 0.923 132 E N 1.126 121.356 120.200 0.051 0.000 2.114 132 E HA -0.221 4.120 4.350 -0.015 0.000 0.199 132 E C 0.430 177.084 176.600 0.089 0.000 1.008 132 E CA 1.592 58.035 56.400 0.071 0.000 0.810 132 E CB 0.036 29.775 29.700 0.064 0.000 0.739 132 E HN 0.622 nan 8.360 nan 0.000 0.456 133 E N -0.369 119.872 120.200 0.068 0.000 2.222 133 E HA 0.273 4.614 4.350 -0.015 0.000 0.267 133 E C -1.335 175.283 176.600 0.030 0.000 0.884 133 E CA -0.577 55.855 56.400 0.053 0.000 0.764 133 E CB 1.490 31.221 29.700 0.052 0.000 1.169 133 E HN 0.103 nan 8.360 nan 0.000 0.413 134 S N 4.087 119.794 115.700 0.011 0.000 2.549 134 S HA 0.139 4.600 4.470 -0.015 0.000 0.283 134 S C -1.434 173.155 174.600 -0.019 0.000 1.320 134 S CA -1.042 57.160 58.200 0.004 0.000 1.058 134 S CB 0.797 63.995 63.200 -0.003 0.000 0.882 134 S HN 0.515 nan 8.310 nan 0.000 0.498 135 P HA 0.091 nan 4.420 nan 0.000 0.249 135 P C 0.752 178.045 177.300 -0.012 0.000 1.229 135 P CA 0.418 63.517 63.100 -0.001 0.000 0.788 135 P CB 0.033 31.739 31.700 0.011 0.000 1.072 136 L N -1.010 120.200 121.223 -0.022 0.000 2.567 136 L HA 0.155 4.486 4.340 -0.015 0.000 0.225 136 L C 1.236 178.075 176.870 -0.051 0.000 1.119 136 L CA -0.177 54.647 54.840 -0.026 0.000 0.871 136 L CB -0.440 41.609 42.059 -0.016 0.000 1.036 136 L HN -0.119 nan 8.230 nan 0.000 0.459 137 L N 0.789 121.955 121.223 -0.095 0.000 2.485 137 L HA 0.007 4.338 4.340 -0.015 0.000 0.275 137 L C 1.350 178.190 176.870 -0.049 0.000 1.207 137 L CA -0.151 54.598 54.840 -0.151 0.000 0.855 137 L CB 0.793 42.599 42.059 -0.421 0.000 1.114 137 L HN 0.013 nan 8.230 nan 0.000 0.485 138 V N -0.851 119.060 119.914 -0.004 0.000 3.643 138 V HA 0.510 4.621 4.120 -0.015 0.000 0.280 138 V C 0.966 177.133 176.094 0.121 0.000 1.351 138 V CA 0.444 62.775 62.300 0.050 0.000 1.073 138 V CB -0.342 31.487 31.823 0.010 0.000 0.863 138 V HN 1.146 nan 8.190 nan 0.000 0.436 139 G N 1.484 110.419 108.800 0.225 0.000 2.520 139 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.248 139 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.248 139 G C -2.425 172.524 174.900 0.080 0.000 1.161 139 G CA -0.105 45.132 45.100 0.229 0.000 0.946 139 G HN 0.656 nan 8.290 nan 0.000 0.565 140 P HA 0.340 nan 4.420 nan 0.000 0.266 140 P C -0.369 176.916 177.300 -0.025 0.000 1.195 140 P CA 0.745 63.831 63.100 -0.024 0.000 0.768 140 P CB 0.443 32.115 31.700 -0.047 0.000 0.838 141 M N 2.069 121.643 119.600 -0.044 0.000 2.501 141 M HA 0.330 4.801 4.480 -0.015 0.000 0.293 141 M C -0.532 175.722 176.300 -0.077 0.000 1.192 141 M CA -1.177 54.094 55.300 -0.048 0.000 0.886 141 M CB 2.435 35.003 32.600 -0.054 0.000 1.710 141 M HN 0.120 nan 8.290 nan 0.000 0.457 142 L N 4.206 125.394 121.223 -0.058 0.000 2.278 142 L HA 0.459 4.790 4.340 -0.015 0.000 0.287 142 L C -1.153 175.630 176.870 -0.146 0.000 1.072 142 L CA -0.051 54.738 54.840 -0.086 0.000 0.819 142 L CB 0.317 42.351 42.059 -0.042 0.000 1.176 142 L HN 0.462 nan 8.230 nan 0.000 0.435 143 I N 5.891 126.275 120.570 -0.311 0.000 2.328 143 I HA 0.358 4.519 4.170 -0.015 0.000 0.287 143 I C 0.021 175.683 176.117 -0.759 0.000 1.012 143 I CA -0.275 60.625 61.300 -0.668 0.000 1.195 143 I CB 0.850 38.417 38.000 -0.722 0.000 1.350 143 I HN 0.702 nan 8.210 nan 0.000 0.464 144 E N 5.525 125.319 120.200 -0.676 0.000 2.317 144 E HA 0.543 4.884 4.350 -0.015 0.000 0.270 144 E C -1.427 174.702 176.600 -0.786 0.000 0.885 144 E CA -0.646 55.347 56.400 -0.679 0.000 0.760 144 E CB 1.981 31.531 29.700 -0.249 0.000 1.227 144 E HN 0.348 nan 8.360 nan 0.000 0.434 145 F N 1.200 120.969 119.950 -0.301 0.000 2.881 145 F HA 0.267 4.787 4.527 -0.012 0.000 0.343 145 F C 0.632 176.290 175.800 -0.235 0.000 1.233 145 F CA -0.643 56.954 58.000 -0.672 0.000 1.262 145 F CB 0.300 38.856 39.000 -0.741 0.000 0.980 145 F HN 0.568 nan 8.300 nan 0.000 0.506 146 N N 0.309 119.036 118.700 0.045 0.000 2.235 146 N HA 0.139 4.870 4.740 -0.015 0.000 0.231 146 N C 0.116 175.697 175.510 0.119 0.000 1.177 146 N CA -0.288 52.821 53.050 0.097 0.000 0.874 146 N CB 0.650 39.157 38.487 0.033 0.000 1.097 146 N HN 0.082 nan 8.380 nan 0.000 0.518 147 M N -0.259 119.450 119.600 0.180 0.000 2.644 147 M HA 0.676 5.147 4.480 -0.015 0.000 0.304 147 M C -3.207 173.155 176.300 0.103 0.000 1.215 147 M CA -2.170 53.190 55.300 0.101 0.000 0.871 147 M CB 0.806 33.422 32.600 0.026 0.000 1.740 147 M HN -0.238 nan 8.290 nan 0.000 0.464 148 P HA 0.487 nan 4.420 nan 0.000 0.277 148 P C -1.038 176.160 177.300 -0.169 0.000 1.240 148 P CA -0.351 62.703 63.100 -0.077 0.000 0.798 148 P CB 1.200 32.866 31.700 -0.056 0.000 0.979 149 V N 1.837 121.609 119.914 -0.238 0.000 2.656 149 V HA 0.304 4.415 4.120 -0.015 0.000 0.307 149 V C -0.422 175.581 176.094 -0.152 0.000 1.051 149 V CA -0.321 61.819 62.300 -0.266 0.000 0.893 149 V CB 1.874 33.480 31.823 -0.362 0.000 0.999 149 V HN 0.591 nan 8.190 nan 0.000 0.426 150 D N 3.413 123.756 120.400 -0.095 0.000 2.471 150 D HA 0.385 5.016 4.640 -0.015 0.000 0.245 150 D C 0.798 177.092 176.300 -0.010 0.000 1.116 150 D CA -0.424 53.547 54.000 -0.047 0.000 0.853 150 D CB 1.556 42.335 40.800 -0.035 0.000 1.123 150 D HN 0.363 nan 8.370 nan 0.000 0.540 151 L N 2.630 123.853 121.223 0.001 0.000 2.265 151 L HA -0.083 4.248 4.340 -0.015 0.000 0.215 151 L C 1.823 178.712 176.870 0.033 0.000 1.117 151 L CA 0.911 55.773 54.840 0.037 0.000 0.782 151 L CB -0.138 41.953 42.059 0.054 0.000 0.914 151 L HN 0.528 nan 8.230 nan 0.000 0.441 152 E N 0.229 120.439 120.200 0.016 0.000 2.107 152 E HA -0.211 4.130 4.350 -0.015 0.000 0.191 152 E C 2.276 178.883 176.600 0.012 0.000 0.982 152 E CA 0.818 57.225 56.400 0.012 0.000 0.809 152 E CB -0.005 29.698 29.700 0.006 0.000 0.756 152 E HN 0.449 nan 8.360 nan 0.000 0.459 153 L N 0.751 121.982 121.223 0.014 0.000 2.072 153 L HA -0.143 4.188 4.340 -0.015 0.000 0.205 153 L C 2.298 179.187 176.870 0.030 0.000 1.079 153 L CA 0.708 55.559 54.840 0.018 0.000 0.752 153 L CB 0.027 42.097 42.059 0.018 0.000 0.906 153 L HN -0.010 nan 8.230 nan 0.000 0.436 154 V N 0.189 120.134 119.914 0.052 0.000 2.343 154 V HA -0.304 3.807 4.120 -0.015 0.000 0.247 154 V C 2.778 178.874 176.094 0.003 0.000 1.051 154 V CA 1.710 64.046 62.300 0.061 0.000 1.036 154 V CB -1.095 30.799 31.823 0.117 0.000 0.654 154 V HN 0.584 nan 8.190 nan 0.000 0.451 155 A N -0.252 122.569 122.820 0.000 0.000 1.902 155 A HA -0.229 4.082 4.320 -0.015 0.000 0.217 155 A C 2.296 179.862 177.584 -0.031 0.000 1.181 155 A CA 1.887 53.906 52.037 -0.030 0.000 0.623 155 A CB -0.424 18.569 19.000 -0.012 0.000 0.818 155 A HN 0.539 nan 8.150 nan 0.000 0.443 156 K N -0.484 119.908 120.400 -0.014 0.000 2.211 156 K HA -0.122 4.189 4.320 -0.015 0.000 0.203 156 K C 2.008 178.597 176.600 -0.019 0.000 1.050 156 K CA 1.359 57.638 56.287 -0.014 0.000 0.945 156 K CB -0.138 32.359 32.500 -0.006 0.000 0.732 156 K HN 0.622 nan 8.250 nan 0.000 0.451 157 Q N 0.142 119.930 119.800 -0.020 0.000 2.435 157 Q HA 0.023 4.354 4.340 -0.015 0.000 0.207 157 Q C 0.148 176.116 176.000 -0.054 0.000 0.956 157 Q CA 0.492 56.277 55.803 -0.031 0.000 0.917 157 Q CB 0.295 29.018 28.738 -0.026 0.000 0.997 157 Q HN 0.238 nan 8.270 nan 0.000 0.497 158 N N 0.872 119.533 118.700 -0.065 0.000 2.757 158 N HA 0.115 4.846 4.740 -0.015 0.000 0.296 158 N C -2.189 173.278 175.510 -0.071 0.000 1.874 158 N CA -0.820 52.175 53.050 -0.090 0.000 0.885 158 N CB 1.200 39.600 38.487 -0.144 0.000 1.242 158 N HN 0.108 nan 8.380 nan 0.000 0.488 159 P HA -0.113 nan 4.420 nan 0.000 0.221 159 P C 0.613 177.911 177.300 -0.004 0.000 1.145 159 P CA 1.171 64.257 63.100 -0.022 0.000 0.795 159 P CB 0.466 32.159 31.700 -0.013 0.000 0.775 160 N N -0.367 118.348 118.700 0.026 0.000 2.467 160 N HA 0.013 4.744 4.740 -0.015 0.000 0.184 160 N C 0.302 175.900 175.510 0.147 0.000 1.106 160 N CA 0.227 53.342 53.050 0.107 0.000 0.892 160 N CB -0.133 38.496 38.487 0.236 0.000 0.969 160 N HN 0.096 nan 8.380 nan 0.000 0.454 161 V N 2.368 122.303 119.914 0.036 0.000 2.455 161 V HA 0.065 4.176 4.120 -0.015 0.000 0.273 161 V C 0.693 176.761 176.094 -0.044 0.000 1.045 161 V CA -0.277 62.014 62.300 -0.016 0.000 0.976 161 V CB 0.589 32.286 31.823 -0.211 0.000 0.993 161 V HN 0.034 nan 8.190 nan 0.000 0.475 162 K N 3.561 123.932 120.400 -0.047 0.000 2.102 162 K HA 0.450 4.761 4.320 -0.015 0.000 0.244 162 K C 0.114 176.676 176.600 -0.064 0.000 1.021 162 K CA -0.988 55.261 56.287 -0.062 0.000 0.913 162 K CB 0.512 32.962 32.500 -0.084 0.000 1.062 162 K HN 0.536 nan 8.250 nan 0.000 0.485 163 M N 1.112 120.675 119.600 -0.062 0.000 2.240 163 M HA -0.003 4.469 4.480 -0.015 0.000 0.346 163 M C 0.804 177.059 176.300 -0.075 0.000 1.236 163 M CA 1.615 56.876 55.300 -0.064 0.000 0.986 163 M CB -0.595 31.964 32.600 -0.067 0.000 1.786 163 M HN 0.870 nan 8.290 nan 0.000 0.457 164 G N 2.621 111.374 108.800 -0.079 0.000 2.176 164 G HA2 -0.069 3.882 3.960 -0.015 0.000 0.253 164 G HA3 -0.069 3.882 3.960 -0.015 0.000 0.253 164 G C 1.047 175.916 174.900 -0.052 0.000 0.979 164 G CA 0.405 45.444 45.100 -0.102 0.000 0.641 164 G HN 2.250 nan 8.290 nan 0.000 0.530 165 G N -0.959 107.854 108.800 0.021 0.000 2.248 165 G HA2 -0.129 3.822 3.960 -0.015 0.000 0.263 165 G HA3 -0.129 3.822 3.960 -0.015 0.000 0.263 165 G C 0.080 175.018 174.900 0.063 0.000 1.082 165 G CA 0.717 45.909 45.100 0.153 0.000 0.863 165 G HN 0.856 nan 8.290 nan 0.000 0.495 166 R N -0.785 119.673 120.500 -0.069 0.000 2.460 166 R HA 0.728 5.059 4.340 -0.015 0.000 0.303 166 R C -0.833 175.329 176.300 -0.229 0.000 0.968 166 R CA -0.776 55.217 56.100 -0.178 0.000 0.889 166 R CB 1.838 32.041 30.300 -0.161 0.000 1.123 166 R HN 0.486 nan 8.270 nan 0.000 0.455 167 Y N -0.084 119.863 120.300 -0.588 0.000 2.552 167 Y HA 0.588 5.130 4.550 -0.014 0.000 0.337 167 Y C -1.861 173.848 175.900 -0.319 0.000 1.094 167 Y CA -0.643 57.170 58.100 -0.478 0.000 1.028 167 Y CB 2.138 40.257 38.460 -0.568 0.000 1.321 167 Y HN 0.756 nan 8.280 nan 0.000 0.456 168 A N 5.236 127.358 122.820 -1.163 0.000 2.589 168 A HA 0.734 5.045 4.320 -0.015 0.000 0.296 168 A C -3.190 173.823 177.584 -0.951 0.000 1.062 168 A CA -1.805 49.798 52.037 -0.723 0.000 0.686 168 A CB 1.401 20.199 19.000 -0.338 0.000 1.282 168 A HN 0.454 nan 8.150 nan 0.000 0.404 169 P HA 0.204 nan 4.420 nan 0.000 0.267 169 P C 0.542 177.738 177.300 -0.174 0.000 1.201 169 P CA 0.047 63.047 63.100 -0.168 0.000 0.775 169 P CB 0.627 32.339 31.700 0.019 0.000 0.854 170 R N 1.516 121.964 120.500 -0.087 0.000 2.128 170 R HA 0.020 4.351 4.340 -0.015 0.000 0.211 170 R C 0.871 177.147 176.300 -0.040 0.000 1.067 170 R CA 1.513 57.569 56.100 -0.072 0.000 1.010 170 R CB -0.244 30.034 30.300 -0.037 0.000 0.922 170 R HN 0.401 nan 8.270 nan 0.000 0.457 171 D N -1.019 119.372 120.400 -0.014 0.000 2.349 171 D HA 0.100 4.731 4.640 -0.015 0.000 0.214 171 D C 0.134 176.431 176.300 -0.005 0.000 1.063 171 D CA 0.388 54.384 54.000 -0.006 0.000 0.847 171 D CB 0.378 41.182 40.800 0.006 0.000 0.933 171 D HN 0.283 nan 8.370 nan 0.000 0.513 172 c N -1.827 116.769 118.600 -0.007 0.000 3.318 172 c HA 0.723 5.284 4.570 -0.015 0.000 0.322 172 c C -0.473 173.608 174.090 -0.014 0.000 1.398 172 c CA -0.993 55.334 56.329 -0.005 0.000 1.339 172 c CB 1.407 43.923 42.510 0.009 0.000 1.668 172 c HN -0.130 nan 8.230 nan 0.000 0.462 173 V N 2.238 122.142 119.914 -0.016 0.000 2.398 173 V HA 0.595 4.706 4.120 -0.015 0.000 0.286 173 V C 0.488 176.567 176.094 -0.025 0.000 1.026 173 V CA 0.261 62.547 62.300 -0.022 0.000 0.868 173 V CB 1.490 33.297 31.823 -0.026 0.000 0.982 173 V HN 1.045 nan 8.190 nan 0.000 0.443 174 S N 6.387 122.079 115.700 -0.012 0.000 2.537 174 S HA 0.434 4.895 4.470 -0.015 0.000 0.275 174 S C -1.096 173.438 174.600 -0.110 0.000 1.272 174 S CA -1.217 56.965 58.200 -0.030 0.000 1.050 174 S CB 1.353 64.599 63.200 0.076 0.000 0.961 174 S HN 0.710 nan 8.310 nan 0.000 0.496 175 P HA 0.085 nan 4.420 nan 0.000 0.249 175 P C -0.554 176.564 177.300 -0.304 0.000 1.229 175 P CA 0.237 63.153 63.100 -0.306 0.000 0.788 175 P CB -0.042 31.430 31.700 -0.381 0.000 1.072 176 H N 1.461 120.549 119.070 0.030 0.000 2.787 176 H HA 0.296 4.844 4.556 -0.014 0.000 0.275 176 H C 0.204 175.594 175.328 0.102 0.000 1.183 176 H CA -0.256 55.818 56.048 0.042 0.000 1.290 176 H CB 0.378 30.162 29.762 0.036 0.000 1.438 176 H HN 0.094 nan 8.280 nan 0.000 0.487 177 K N 3.266 123.777 120.400 0.184 0.000 2.296 177 K HA 0.316 4.627 4.320 -0.015 0.000 0.257 177 K C -0.491 176.269 176.600 0.267 0.000 1.088 177 K CA -0.441 55.999 56.287 0.254 0.000 0.980 177 K CB 1.140 33.727 32.500 0.145 0.000 1.430 177 K HN 0.186 nan 8.250 nan 0.000 0.441 178 V N 1.697 121.785 119.914 0.290 0.000 2.398 178 V HA 0.484 4.595 4.120 -0.015 0.000 0.286 178 V C 0.044 176.040 176.094 -0.164 0.000 1.026 178 V CA -1.126 61.198 62.300 0.040 0.000 0.868 178 V CB 1.416 33.294 31.823 0.090 0.000 0.982 178 V HN 0.691 nan 8.190 nan 0.000 0.443 179 A N 6.040 128.436 122.820 -0.707 0.000 2.260 179 A HA 0.809 5.120 4.320 -0.015 0.000 0.314 179 A C -0.449 176.971 177.584 -0.274 0.000 1.257 179 A CA -0.467 51.108 52.037 -0.770 0.000 0.871 179 A CB 0.262 18.527 19.000 -1.225 0.000 1.166 179 A HN 0.822 nan 8.150 nan 0.000 0.522 180 I N 4.213 124.784 120.570 0.002 0.000 2.304 180 I HA 0.219 4.380 4.170 -0.015 0.000 0.291 180 I C -0.651 175.499 176.117 0.054 0.000 1.018 180 I CA -0.425 60.902 61.300 0.045 0.000 1.260 180 I CB 0.964 39.076 38.000 0.187 0.000 1.390 180 I HN 0.401 nan 8.210 nan 0.000 0.475 181 I N 8.031 128.599 120.570 -0.003 0.000 2.321 181 I HA 0.390 4.551 4.170 -0.015 0.000 0.291 181 I C 0.026 176.182 176.117 0.065 0.000 0.998 181 I CA -0.571 60.773 61.300 0.075 0.000 1.227 181 I CB 1.050 39.144 38.000 0.156 0.000 1.368 181 I HN 0.416 nan 8.210 nan 0.000 0.466 182 I N 8.561 129.128 120.570 -0.004 0.000 2.382 182 I HA 0.281 4.443 4.170 -0.015 0.000 0.285 182 I C -2.223 173.947 176.117 0.088 0.000 1.007 182 I CA -1.850 59.417 61.300 -0.055 0.000 1.142 182 I CB 2.106 39.893 38.000 -0.355 0.000 1.289 182 I HN 0.275 nan 8.210 nan 0.000 0.453 183 P HA 0.172 nan 4.420 nan 0.000 0.271 183 P C -1.054 176.531 177.300 0.474 0.000 1.216 183 P CA 0.191 63.450 63.100 0.266 0.000 0.771 183 P CB 0.980 32.817 31.700 0.229 0.000 0.864 184 F N 2.623 122.754 119.950 0.302 0.000 2.668 184 F HA 0.637 5.155 4.527 -0.015 0.000 0.309 184 F C -1.089 174.883 175.800 0.288 0.000 1.117 184 F CA -0.848 57.292 58.000 0.233 0.000 0.951 184 F CB 2.234 41.291 39.000 0.095 0.000 1.323 184 F HN 0.327 nan 8.300 nan 0.000 0.451 185 R N 4.183 124.284 120.500 -0.664 0.000 3.008 185 R HA 0.237 4.568 4.340 -0.015 0.000 0.284 185 R C -1.101 174.701 176.300 -0.830 0.000 1.187 185 R CA -0.383 55.379 56.100 -0.563 0.000 1.139 185 R CB 0.628 30.866 30.300 -0.104 0.000 1.273 185 R HN 0.812 nan 8.270 nan 0.000 0.410 186 N N 2.571 120.813 118.700 -0.762 0.000 2.714 186 N HA -0.183 4.548 4.740 -0.015 0.000 0.253 186 N C -1.265 173.961 175.510 -0.472 0.000 1.024 186 N CA 1.013 53.798 53.050 -0.442 0.000 0.726 186 N CB -0.101 38.237 38.487 -0.249 0.000 0.908 186 N HN 0.688 nan 8.380 nan 0.000 0.542 187 R N 0.462 120.583 120.500 -0.632 0.000 2.638 187 R HA 0.102 4.433 4.340 -0.015 0.000 0.269 187 R C 0.700 177.098 176.300 0.162 0.000 1.393 187 R CA -0.480 55.459 56.100 -0.267 0.000 1.531 187 R CB 0.623 30.732 30.300 -0.318 0.000 1.327 187 R HN 0.265 nan 8.270 nan 0.000 0.709 188 Q N 1.175 121.090 119.800 0.192 0.000 2.124 188 Q HA -0.149 4.183 4.340 -0.015 0.000 0.202 188 Q C 1.460 177.522 176.000 0.104 0.000 0.977 188 Q CA 1.806 57.746 55.803 0.228 0.000 0.850 188 Q CB 0.345 29.165 28.738 0.137 0.000 0.901 188 Q HN 0.229 nan 8.270 nan 0.000 0.429 189 E N -0.613 119.616 120.200 0.047 0.000 2.077 189 E HA -0.187 4.154 4.350 -0.015 0.000 0.193 189 E C 2.003 178.689 176.600 0.144 0.000 0.989 189 E CA 1.325 57.726 56.400 0.002 0.000 0.800 189 E CB -0.399 29.308 29.700 0.012 0.000 0.746 189 E HN 0.676 nan 8.360 nan 0.000 0.452 190 H N 0.017 119.166 119.070 0.132 0.000 2.321 190 H HA -0.115 4.433 4.556 -0.013 0.000 0.300 190 H C 2.259 177.723 175.328 0.226 0.000 1.087 190 H CA 0.908 57.079 56.048 0.204 0.000 1.319 190 H CB 0.012 29.866 29.762 0.154 0.000 1.379 190 H HN 0.024 nan 8.280 nan 0.000 0.501 191 L N 1.894 123.304 121.223 0.312 0.000 2.079 191 L HA -0.193 4.138 4.340 -0.015 0.000 0.210 191 L C 1.895 178.833 176.870 0.113 0.000 1.081 191 L CA 1.696 56.610 54.840 0.124 0.000 0.752 191 L CB -0.337 41.628 42.059 -0.156 0.000 0.896 191 L HN 0.071 nan 8.230 nan 0.000 0.433 192 K N -1.547 118.879 120.400 0.044 0.000 2.057 192 K HA -0.196 4.115 4.320 -0.015 0.000 0.207 192 K C 2.122 178.775 176.600 0.088 0.000 1.049 192 K CA 2.009 58.290 56.287 -0.010 0.000 0.931 192 K CB -0.467 31.940 32.500 -0.155 0.000 0.714 192 K HN 0.394 nan 8.250 nan 0.000 0.440 193 Y N -0.701 119.738 120.300 0.232 0.000 2.200 193 Y HA -0.260 4.281 4.550 -0.014 0.000 0.290 193 Y C 2.397 178.550 175.900 0.422 0.000 1.137 193 Y CA 0.764 59.071 58.100 0.345 0.000 1.163 193 Y CB -0.201 38.501 38.460 0.403 0.000 0.988 193 Y HN 0.220 nan 8.280 nan 0.000 0.518 194 W N 0.842 122.344 121.300 0.336 0.000 2.333 194 W HA -0.260 4.395 4.660 -0.008 0.000 0.316 194 W C 1.876 178.471 176.519 0.126 0.000 1.215 194 W CA 1.950 59.418 57.345 0.206 0.000 1.278 194 W CB -0.471 29.039 29.460 0.084 0.000 1.154 194 W HN -0.038 nan 8.180 nan 0.000 0.486 195 L N -0.884 120.599 121.223 0.434 0.000 2.046 195 L HA -0.264 4.067 4.340 -0.015 0.000 0.208 195 L C 2.418 179.386 176.870 0.163 0.000 1.077 195 L CA 1.699 56.727 54.840 0.314 0.000 0.747 195 L CB -1.427 40.829 42.059 0.328 0.000 0.896 195 L HN 0.091 nan 8.230 nan 0.000 0.432 196 Y N -0.131 120.181 120.300 0.020 0.000 2.128 196 Y HA -0.338 4.204 4.550 -0.013 0.000 0.284 196 Y C 2.369 178.113 175.900 -0.260 0.000 1.154 196 Y CA 1.723 59.740 58.100 -0.138 0.000 1.149 196 Y CB -0.492 37.827 38.460 -0.236 0.000 0.976 196 Y HN 0.050 nan 8.280 nan 0.000 0.505 197 Y N -1.596 118.643 120.300 -0.102 0.000 2.269 197 Y HA -0.142 4.398 4.550 -0.017 0.000 0.294 197 Y C 2.279 177.912 175.900 -0.444 0.000 1.120 197 Y CA 0.487 58.415 58.100 -0.285 0.000 1.159 197 Y CB -0.138 38.237 38.460 -0.142 0.000 1.024 197 Y HN 0.090 nan 8.280 nan 0.000 0.532 198 L N -0.756 120.163 121.223 -0.507 0.000 2.179 198 L HA -0.168 4.163 4.340 -0.015 0.000 0.208 198 L C 2.203 178.734 176.870 -0.566 0.000 1.096 198 L CA 1.633 56.005 54.840 -0.780 0.000 0.779 198 L CB -1.334 39.791 42.059 -1.557 0.000 0.922 198 L HN 0.383 nan 8.230 nan 0.000 0.443 199 H N 0.134 119.006 119.070 -0.331 0.000 2.352 199 H HA -0.105 4.442 4.556 -0.016 0.000 0.299 199 H C -0.342 174.845 175.328 -0.235 0.000 1.097 199 H CA 1.728 57.668 56.048 -0.181 0.000 1.311 199 H CB -1.270 28.465 29.762 -0.046 0.000 1.377 199 H HN 0.249 nan 8.280 nan 0.000 0.504 200 P HA -0.108 nan 4.420 nan 0.000 0.216 200 P C 2.029 179.204 177.300 -0.208 0.000 1.153 200 P CA 0.794 63.785 63.100 -0.182 0.000 0.848 200 P CB 0.095 31.666 31.700 -0.215 0.000 0.787 201 V N -0.355 119.402 119.914 -0.263 0.000 2.295 201 V HA -0.234 3.878 4.120 -0.015 0.000 0.246 201 V C 2.418 178.330 176.094 -0.303 0.000 1.049 201 V CA 1.729 63.860 62.300 -0.283 0.000 1.024 201 V CB -1.300 30.296 31.823 -0.379 0.000 0.648 201 V HN 0.063 nan 8.190 nan 0.000 0.447 202 L N -0.642 120.327 121.223 -0.424 0.000 2.083 202 L HA -0.248 4.083 4.340 -0.015 0.000 0.209 202 L C 2.630 179.370 176.870 -0.218 0.000 1.083 202 L CA 1.609 56.148 54.840 -0.501 0.000 0.752 202 L CB -0.607 40.761 42.059 -1.151 0.000 0.899 202 L HN 0.390 nan 8.230 nan 0.000 0.433 203 Q N -0.441 119.243 119.800 -0.192 0.000 2.123 203 Q HA -0.125 4.206 4.340 -0.015 0.000 0.199 203 Q C 2.344 178.291 176.000 -0.087 0.000 0.966 203 Q CA 1.039 56.683 55.803 -0.265 0.000 0.845 203 Q CB 0.012 28.422 28.738 -0.547 0.000 0.907 203 Q HN 0.414 nan 8.270 nan 0.000 0.439 204 R N 0.443 120.879 120.500 -0.107 0.000 2.148 204 R HA -0.086 4.245 4.340 -0.015 0.000 0.227 204 R C 1.694 177.975 176.300 -0.032 0.000 1.103 204 R CA 0.850 56.912 56.100 -0.063 0.000 0.983 204 R CB 0.031 30.277 30.300 -0.090 0.000 0.874 204 R HN 0.369 nan 8.270 nan 0.000 0.451 205 Q N 0.579 120.355 119.800 -0.040 0.000 2.482 205 Q HA -0.038 4.293 4.340 -0.015 0.000 0.209 205 Q C -0.238 175.814 176.000 0.087 0.000 0.961 205 Q CA 0.111 55.910 55.803 -0.006 0.000 0.945 205 Q CB 0.332 29.045 28.738 -0.041 0.000 1.012 205 Q HN 0.276 nan 8.270 nan 0.000 0.515 206 Q N 0.102 119.991 119.800 0.148 0.000 2.457 206 Q HA -0.203 4.128 4.340 -0.015 0.000 0.283 206 Q C -0.764 175.413 176.000 0.294 0.000 1.234 206 Q CA 0.333 56.282 55.803 0.243 0.000 0.877 206 Q CB -1.966 26.870 28.738 0.162 0.000 1.250 206 Q HN 0.425 nan 8.270 nan 0.000 0.481 207 L N 0.055 121.496 121.223 0.363 0.000 2.421 207 L HA 0.381 4.712 4.340 -0.015 0.000 0.263 207 L C 0.606 177.761 176.870 0.475 0.000 1.122 207 L CA -0.655 54.422 54.840 0.395 0.000 0.804 207 L CB 0.542 42.801 42.059 0.334 0.000 1.150 207 L HN -0.016 nan 8.230 nan 0.000 0.457 208 D N 1.393 122.001 120.400 0.347 0.000 2.467 208 D HA 0.270 4.901 4.640 -0.015 0.000 0.220 208 D C -1.103 175.408 176.300 0.351 0.000 1.103 208 D CA -0.152 53.980 54.000 0.221 0.000 0.886 208 D CB 0.172 41.069 40.800 0.163 0.000 1.025 208 D HN 0.319 nan 8.370 nan 0.000 0.514 209 Y N 0.666 121.108 120.300 0.237 0.000 2.633 209 Y HA 0.864 5.406 4.550 -0.013 0.000 0.339 209 Y C -0.351 175.707 175.900 0.264 0.000 1.045 209 Y CA -1.382 56.876 58.100 0.262 0.000 1.098 209 Y CB 1.416 40.001 38.460 0.207 0.000 1.296 209 Y HN 0.209 nan 8.280 nan 0.000 0.494 210 G N 1.847 110.904 108.800 0.429 0.000 2.682 210 G HA2 0.601 4.552 3.960 -0.015 0.000 0.300 210 G HA3 0.601 4.552 3.960 -0.015 0.000 0.300 210 G C -2.020 173.011 174.900 0.217 0.000 1.391 210 G CA -0.961 44.292 45.100 0.254 0.000 0.990 210 G HN 0.542 nan 8.290 nan 0.000 0.501 211 I N 1.198 121.801 120.570 0.055 0.000 2.336 211 I HA 0.388 4.550 4.170 -0.015 0.000 0.292 211 I C -1.079 174.875 176.117 -0.270 0.000 0.991 211 I CA -1.324 60.001 61.300 0.040 0.000 1.227 211 I CB 0.918 39.026 38.000 0.179 0.000 1.366 211 I HN 0.377 nan 8.210 nan 0.000 0.466 212 Y N 4.762 125.075 120.300 0.021 0.000 2.326 212 Y HA 0.422 4.962 4.550 -0.015 0.000 0.329 212 Y C 0.023 175.907 175.900 -0.026 0.000 0.973 212 Y CA -0.849 57.269 58.100 0.029 0.000 1.162 212 Y CB 1.994 40.462 38.460 0.013 0.000 1.147 212 Y HN 0.193 nan 8.280 nan 0.000 0.456 213 V N 5.760 125.738 119.914 0.108 0.000 2.333 213 V HA 0.268 4.380 4.120 -0.015 0.000 0.274 213 V C -0.169 175.990 176.094 0.108 0.000 1.028 213 V CA -0.616 61.673 62.300 -0.018 0.000 0.851 213 V CB 0.656 32.366 31.823 -0.189 0.000 1.000 213 V HN 0.498 nan 8.190 nan 0.000 0.456 214 I N 4.537 125.188 120.570 0.134 0.000 2.269 214 I HA 0.252 4.413 4.170 -0.015 0.000 0.293 214 I C 0.358 176.611 176.117 0.226 0.000 1.106 214 I CA -0.282 61.108 61.300 0.150 0.000 1.248 214 I CB 0.200 38.254 38.000 0.091 0.000 1.444 214 I HN 0.556 nan 8.210 nan 0.000 0.497 215 N N 5.464 124.321 118.700 0.262 0.000 2.422 215 N HA 0.048 4.779 4.740 -0.015 0.000 0.264 215 N C -0.138 175.510 175.510 0.229 0.000 1.063 215 N CA -0.101 53.162 53.050 0.355 0.000 0.959 215 N CB 0.816 39.538 38.487 0.391 0.000 1.087 215 N HN 0.511 nan 8.380 nan 0.000 0.483 216 Q N 3.027 122.960 119.800 0.221 0.000 2.307 216 Q HA 0.413 4.745 4.340 -0.015 0.000 0.259 216 Q C -0.535 175.555 176.000 0.150 0.000 0.998 216 Q CA -0.766 55.129 55.803 0.153 0.000 0.923 216 Q CB 0.529 29.352 28.738 0.142 0.000 1.196 216 Q HN 0.739 nan 8.270 nan 0.000 0.416 217 A N 3.507 126.406 122.820 0.131 0.000 2.366 217 A HA 0.668 4.979 4.320 -0.015 0.000 0.249 217 A C 0.645 178.290 177.584 0.101 0.000 1.084 217 A CA 0.583 52.689 52.037 0.114 0.000 0.794 217 A CB -0.046 19.019 19.000 0.108 0.000 1.034 217 A HN 1.179 nan 8.150 nan 0.000 0.491 218 G N 0.225 109.073 108.800 0.081 0.000 2.725 218 G HA2 -0.100 3.851 3.960 -0.015 0.000 0.220 218 G HA3 -0.100 3.851 3.960 -0.015 0.000 0.220 218 G C -0.254 174.681 174.900 0.059 0.000 1.357 218 G CA 0.170 45.309 45.100 0.065 0.000 0.866 218 G HN 0.788 nan 8.290 nan 0.000 0.548 219 D N -0.080 120.347 120.400 0.045 0.000 2.503 219 D HA 0.173 4.804 4.640 -0.015 0.000 0.218 219 D C 1.630 177.952 176.300 0.036 0.000 1.183 219 D CA 0.859 54.879 54.000 0.034 0.000 0.827 219 D CB 0.614 41.423 40.800 0.016 0.000 1.034 219 D HN 0.815 nan 8.370 nan 0.000 0.510 220 T N -0.214 114.367 114.554 0.045 0.000 2.748 220 T HA 0.125 4.466 4.350 -0.015 0.000 0.304 220 T C 0.630 175.380 174.700 0.084 0.000 1.041 220 T CA -0.618 61.499 62.100 0.028 0.000 1.033 220 T CB 1.032 69.896 68.868 -0.007 0.000 0.995 220 T HN -0.110 nan 8.240 nan 0.000 0.536 221 I N 2.094 122.702 120.570 0.063 0.000 2.826 221 I HA 0.192 4.354 4.170 -0.015 0.000 0.295 221 I C 0.023 176.307 176.117 0.278 0.000 1.213 221 I CA -0.387 60.988 61.300 0.125 0.000 1.436 221 I CB -0.605 37.418 38.000 0.037 0.000 1.348 221 I HN 0.620 nan 8.210 nan 0.000 0.570 222 F N 8.093 128.079 119.950 0.059 0.000 2.518 222 F HA 0.210 4.728 4.527 -0.015 0.000 0.359 222 F C 0.508 176.315 175.800 0.010 0.000 1.118 222 F CA 0.203 58.225 58.000 0.037 0.000 1.287 222 F CB 0.180 39.170 39.000 -0.016 0.000 1.132 222 F HN 0.582 nan 8.300 nan 0.000 0.587 223 N N 5.718 124.062 118.700 -0.593 0.000 2.716 223 N HA 0.148 4.879 4.740 -0.015 0.000 0.253 223 N C 0.830 175.904 175.510 -0.725 0.000 1.170 223 N CA -0.338 52.353 53.050 -0.599 0.000 0.807 223 N CB 0.459 38.455 38.487 -0.818 0.000 1.183 223 N HN 0.881 nan 8.380 nan 0.000 0.524 224 R N 2.195 122.357 120.500 -0.563 0.000 2.097 224 R HA -0.166 4.165 4.340 -0.015 0.000 0.236 224 R C 1.558 177.722 176.300 -0.227 0.000 1.135 224 R CA 2.260 58.158 56.100 -0.337 0.000 0.934 224 R CB -0.131 30.174 30.300 0.008 0.000 0.846 224 R HN 0.475 nan 8.270 nan 0.000 0.431 225 A N 0.964 123.659 122.820 -0.209 0.000 1.940 225 A HA -0.220 4.091 4.320 -0.015 0.000 0.219 225 A C 2.120 179.655 177.584 -0.081 0.000 1.176 225 A CA 1.810 53.766 52.037 -0.134 0.000 0.631 225 A CB -0.494 18.394 19.000 -0.187 0.000 0.814 225 A HN 0.458 nan 8.150 nan 0.000 0.446 226 K N -0.370 119.901 120.400 -0.215 0.000 2.097 226 K HA 0.004 4.315 4.320 -0.015 0.000 0.205 226 K C 1.773 178.273 176.600 -0.167 0.000 1.050 226 K CA 1.058 57.226 56.287 -0.198 0.000 0.938 226 K CB -0.278 32.027 32.500 -0.326 0.000 0.718 226 K HN 0.482 nan 8.250 nan 0.000 0.442 227 L N 0.825 121.925 121.223 -0.205 0.000 2.093 227 L HA -0.157 4.174 4.340 -0.015 0.000 0.208 227 L C 2.219 179.071 176.870 -0.029 0.000 1.085 227 L CA 0.833 55.584 54.840 -0.149 0.000 0.755 227 L CB -0.363 41.589 42.059 -0.180 0.000 0.904 227 L HN 0.191 nan 8.230 nan 0.000 0.435 228 L N -0.414 120.837 121.223 0.047 0.000 2.046 228 L HA -0.203 4.128 4.340 -0.015 0.000 0.208 228 L C 2.340 179.300 176.870 0.151 0.000 1.077 228 L CA 0.971 55.936 54.840 0.208 0.000 0.747 228 L CB -0.703 41.523 42.059 0.278 0.000 0.896 228 L HN 0.333 nan 8.230 nan 0.000 0.432 229 N N -0.099 118.638 118.700 0.062 0.000 2.120 229 N HA -0.142 4.589 4.740 -0.015 0.000 0.188 229 N C 1.913 177.438 175.510 0.025 0.000 1.024 229 N CA 1.118 54.203 53.050 0.059 0.000 0.852 229 N CB -0.474 38.023 38.487 0.017 0.000 1.003 229 N HN 0.079 nan 8.380 nan 0.000 0.424 230 V N 0.734 120.573 119.914 -0.125 0.000 2.332 230 V HA -0.181 3.930 4.120 -0.015 0.000 0.248 230 V C 2.383 178.385 176.094 -0.154 0.000 1.055 230 V CA 2.084 64.177 62.300 -0.345 0.000 1.038 230 V CB -1.220 30.278 31.823 -0.542 0.000 0.651 230 V HN 0.367 nan 8.190 nan 0.000 0.450 231 G N -1.027 107.747 108.800 -0.043 0.000 2.418 231 G HA2 -0.324 3.627 3.960 -0.015 0.000 0.217 231 G HA3 -0.324 3.627 3.960 -0.015 0.000 0.217 231 G C 1.553 176.411 174.900 -0.071 0.000 1.158 231 G CA 1.035 46.124 45.100 -0.018 0.000 0.771 231 G HN 0.509 nan 8.290 nan 0.000 0.545 232 F N 1.096 120.917 119.950 -0.215 0.000 2.075 232 F HA -0.097 4.421 4.527 -0.016 0.000 0.297 232 F C 2.790 178.402 175.800 -0.315 0.000 1.113 232 F CA 2.266 59.959 58.000 -0.511 0.000 1.218 232 F CB -0.277 38.107 39.000 -1.027 0.000 0.984 232 F HN 0.270 nan 8.300 nan 0.000 0.472 233 Q N -0.119 119.658 119.800 -0.039 0.000 2.119 233 Q HA -0.179 4.153 4.340 -0.015 0.000 0.201 233 Q C 2.039 178.009 176.000 -0.051 0.000 0.972 233 Q CA 1.657 57.449 55.803 -0.019 0.000 0.847 233 Q CB -0.091 28.778 28.738 0.218 0.000 0.903 233 Q HN 0.401 nan 8.270 nan 0.000 0.433 234 E N 0.048 120.221 120.200 -0.045 0.000 2.076 234 E HA -0.090 4.251 4.350 -0.015 0.000 0.190 234 E C 1.898 178.426 176.600 -0.120 0.000 0.979 234 E CA 0.949 57.337 56.400 -0.019 0.000 0.807 234 E CB -0.243 29.472 29.700 0.025 0.000 0.761 234 E HN 0.458 nan 8.360 nan 0.000 0.454 235 A N 1.535 124.147 122.820 -0.348 0.000 1.940 235 A HA -0.142 4.169 4.320 -0.015 0.000 0.219 235 A C 2.335 179.938 177.584 0.031 0.000 1.176 235 A CA 1.027 52.748 52.037 -0.528 0.000 0.631 235 A CB -0.777 17.688 19.000 -0.892 0.000 0.814 235 A HN 0.190 nan 8.150 nan 0.000 0.446 236 L N -0.928 120.270 121.223 -0.041 0.000 2.261 236 L HA -0.202 4.129 4.340 -0.015 0.000 0.216 236 L C 2.393 179.272 176.870 0.015 0.000 1.114 236 L CA 1.411 56.247 54.840 -0.007 0.000 0.777 236 L CB -0.338 41.592 42.059 -0.216 0.000 0.910 236 L HN 0.417 nan 8.230 nan 0.000 0.440 237 K N -0.515 119.901 120.400 0.027 0.000 2.217 237 K HA -0.116 4.195 4.320 -0.015 0.000 0.202 237 K C 1.445 178.093 176.600 0.080 0.000 1.051 237 K CA 0.955 57.271 56.287 0.047 0.000 0.952 237 K CB 0.026 32.561 32.500 0.059 0.000 0.736 237 K HN 0.217 nan 8.250 nan 0.000 0.453 238 D N -0.919 119.566 120.400 0.141 0.000 2.137 238 D HA -0.037 4.594 4.640 -0.015 0.000 0.202 238 D C -0.110 176.292 176.300 0.169 0.000 0.970 238 D CA 1.130 55.242 54.000 0.187 0.000 0.837 238 D CB 0.242 41.252 40.800 0.349 0.000 0.981 238 D HN 0.018 nan 8.370 nan 0.000 0.475 239 Y N -0.274 119.961 120.300 -0.108 0.000 2.656 239 Y HA 0.208 4.748 4.550 -0.015 0.000 0.334 239 Y C -1.437 174.252 175.900 -0.351 0.000 1.179 239 Y CA -1.241 56.659 58.100 -0.333 0.000 1.050 239 Y CB 1.341 39.396 38.460 -0.674 0.000 1.308 239 Y HN -0.360 nan 8.280 nan 0.000 0.456 240 D N 3.132 123.030 120.400 -0.838 0.000 2.801 240 D HA 0.120 4.751 4.640 -0.015 0.000 0.232 240 D C -0.861 175.099 176.300 -0.566 0.000 1.128 240 D CA 0.598 54.245 54.000 -0.588 0.000 1.003 240 D CB -1.052 39.454 40.800 -0.490 0.000 1.110 240 D HN 0.318 nan 8.370 nan 0.000 0.477 241 Y N 0.100 120.262 120.300 -0.230 0.000 2.597 241 Y HA 0.034 4.575 4.550 -0.015 0.000 0.336 241 Y C 2.164 177.946 175.900 -0.195 0.000 1.216 241 Y CA 0.088 58.056 58.100 -0.220 0.000 1.463 241 Y CB 0.750 38.980 38.460 -0.383 0.000 1.303 241 Y HN 0.063 nan 8.280 nan 0.000 0.576 242 T N -2.410 112.135 114.554 -0.016 0.000 3.043 242 T HA 0.221 4.562 4.350 -0.015 0.000 0.272 242 T C -0.290 174.454 174.700 0.073 0.000 0.990 242 T CA -0.310 61.835 62.100 0.075 0.000 0.897 242 T CB -0.331 68.572 68.868 0.057 0.000 1.111 242 T HN 0.569 nan 8.240 nan 0.000 0.529 243 c N 1.198 119.676 118.600 -0.203 0.000 2.686 243 c HA 0.825 5.386 4.570 -0.015 0.000 0.318 243 c C -2.118 171.593 174.090 -0.633 0.000 1.160 243 c CA -1.187 55.057 56.329 -0.141 0.000 1.396 243 c CB 0.224 42.732 42.510 -0.004 0.000 1.924 243 c HN 0.472 nan 8.230 nan 0.000 0.471 244 F N 4.578 124.493 119.950 -0.059 0.000 2.507 244 F HA 0.573 5.092 4.527 -0.014 0.000 0.328 244 F C 0.059 175.539 175.800 -0.534 0.000 1.136 244 F CA -0.728 57.057 58.000 -0.359 0.000 0.930 244 F CB 1.915 40.642 39.000 -0.455 0.000 1.166 244 F HN 0.328 nan 8.300 nan 0.000 0.436 245 V N 4.254 123.931 119.914 -0.396 0.000 2.394 245 V HA 0.369 4.480 4.120 -0.015 0.000 0.282 245 V C -0.649 175.190 176.094 -0.425 0.000 1.031 245 V CA -0.761 61.370 62.300 -0.280 0.000 0.881 245 V CB 1.251 33.035 31.823 -0.065 0.000 0.982 245 V HN 0.484 nan 8.190 nan 0.000 0.451 246 F N 3.332 123.370 119.950 0.146 0.000 2.361 246 F HA 0.581 5.099 4.527 -0.014 0.000 0.364 246 F C 0.475 176.322 175.800 0.079 0.000 1.117 246 F CA -0.188 57.898 58.000 0.142 0.000 1.071 246 F CB 1.820 40.943 39.000 0.206 0.000 1.188 246 F HN 0.419 nan 8.300 nan 0.000 0.464 247 S N 2.720 118.542 115.700 0.203 0.000 2.594 247 S HA 0.382 4.843 4.470 -0.015 0.000 0.296 247 S C -0.882 173.801 174.600 0.139 0.000 1.124 247 S CA -0.973 57.341 58.200 0.190 0.000 1.011 247 S CB 0.685 64.080 63.200 0.325 0.000 1.016 247 S HN 0.471 nan 8.310 nan 0.000 0.485 248 D N 2.718 123.214 120.400 0.161 0.000 2.400 248 D HA 0.015 4.646 4.640 -0.015 0.000 0.238 248 D C 1.293 177.674 176.300 0.134 0.000 1.157 248 D CA -0.075 54.016 54.000 0.152 0.000 0.889 248 D CB 1.228 42.125 40.800 0.162 0.000 1.199 248 D HN 0.317 nan 8.370 nan 0.000 0.436 249 V N 1.279 121.254 119.914 0.101 0.000 3.141 249 V HA -0.161 3.950 4.120 -0.015 0.000 0.265 249 V C 0.634 176.871 176.094 0.239 0.000 1.126 249 V CA 1.378 63.716 62.300 0.063 0.000 1.141 249 V CB -0.333 31.582 31.823 0.154 0.000 0.743 249 V HN 0.493 nan 8.190 nan 0.000 0.492 250 D N -0.665 119.833 120.400 0.163 0.000 2.463 250 D HA 0.171 4.802 4.640 -0.015 0.000 0.224 250 D C 0.041 176.350 176.300 0.015 0.000 1.174 250 D CA -0.038 53.931 54.000 -0.052 0.000 0.829 250 D CB -0.249 40.416 40.800 -0.225 0.000 0.993 250 D HN 0.400 nan 8.370 nan 0.000 0.497 251 L N 0.847 122.193 121.223 0.204 0.000 2.349 251 L HA 0.461 4.792 4.340 -0.015 0.000 0.278 251 L C -0.814 176.184 176.870 0.213 0.000 0.996 251 L CA -0.912 54.042 54.840 0.190 0.000 0.825 251 L CB 1.983 44.160 42.059 0.196 0.000 1.243 251 L HN -0.080 nan 8.230 nan 0.000 0.412 252 I N 4.840 125.480 120.570 0.117 0.000 2.436 252 I HA 0.413 4.574 4.170 -0.015 0.000 0.289 252 I C -2.268 173.845 176.117 -0.006 0.000 1.010 252 I CA -2.404 58.904 61.300 0.012 0.000 1.098 252 I CB 1.945 39.936 38.000 -0.015 0.000 1.266 252 I HN 0.287 nan 8.210 nan 0.000 0.434 253 P HA 0.292 nan 4.420 nan 0.000 0.275 253 P C 0.016 177.281 177.300 -0.059 0.000 1.227 253 P CA -0.357 62.752 63.100 0.015 0.000 0.781 253 P CB 1.262 32.999 31.700 0.063 0.000 0.906 254 M N 0.604 120.192 119.600 -0.019 0.000 2.428 254 M HA 0.131 4.602 4.480 -0.015 0.000 0.239 254 M C 0.658 176.938 176.300 -0.033 0.000 1.121 254 M CA 0.480 55.751 55.300 -0.048 0.000 1.019 254 M CB 0.028 32.620 32.600 -0.012 0.000 1.485 254 M HN 0.342 nan 8.290 nan 0.000 0.484 255 N N 0.695 119.395 118.700 -0.001 0.000 2.425 255 N HA 0.054 4.785 4.740 -0.015 0.000 0.289 255 N C -1.034 174.515 175.510 0.065 0.000 1.074 255 N CA -0.089 52.982 53.050 0.035 0.000 0.905 255 N CB 1.549 40.058 38.487 0.037 0.000 1.586 255 N HN 0.046 nan 8.380 nan 0.000 0.490 256 D N 1.382 121.824 120.400 0.070 0.000 2.363 256 D HA -0.032 4.599 4.640 -0.015 0.000 0.226 256 D C 0.480 176.793 176.300 0.022 0.000 1.020 256 D CA 0.764 54.769 54.000 0.008 0.000 0.892 256 D CB -0.157 40.603 40.800 -0.066 0.000 0.900 256 D HN 0.515 nan 8.370 nan 0.000 0.531 257 H N -0.528 118.548 119.070 0.011 0.000 2.547 257 H HA 0.160 4.710 4.556 -0.010 0.000 0.266 257 H C 0.165 175.528 175.328 0.059 0.000 0.988 257 H CA 0.099 56.167 56.048 0.033 0.000 1.147 257 H CB -0.176 29.600 29.762 0.023 0.000 1.365 257 H HN 0.015 nan 8.280 nan 0.000 0.589 258 N N 1.666 120.468 118.700 0.169 0.000 2.482 258 N HA 0.161 4.892 4.740 -0.015 0.000 0.242 258 N C -0.730 174.914 175.510 0.224 0.000 1.100 258 N CA -0.165 52.981 53.050 0.160 0.000 0.946 258 N CB 0.088 38.667 38.487 0.154 0.000 1.227 258 N HN 0.216 nan 8.380 nan 0.000 0.508 259 A N 3.815 126.758 122.820 0.206 0.000 2.491 259 A HA 0.080 4.391 4.320 -0.015 0.000 0.261 259 A C -0.435 177.297 177.584 0.247 0.000 1.101 259 A CA 0.009 52.182 52.037 0.226 0.000 0.772 259 A CB -0.282 18.877 19.000 0.264 0.000 1.043 259 A HN 0.659 nan 8.150 nan 0.000 0.501 260 Y N 3.040 123.333 120.300 -0.012 0.000 2.830 260 Y HA 0.346 4.885 4.550 -0.018 0.000 0.371 260 Y C 0.831 176.710 175.900 -0.035 0.000 1.246 260 Y CA -0.039 58.051 58.100 -0.016 0.000 1.890 260 Y CB -0.429 37.989 38.460 -0.071 0.000 1.995 260 Y HN 0.886 nan 8.280 nan 0.000 0.430 261 R N -2.021 118.505 120.500 0.043 0.000 2.829 261 R HA 0.662 4.994 4.340 -0.015 0.000 0.267 261 R C -1.550 174.764 176.300 0.024 0.000 1.051 261 R CA -0.875 55.193 56.100 -0.054 0.000 0.927 261 R CB -0.114 29.992 30.300 -0.324 0.000 1.292 261 R HN 0.042 nan 8.270 nan 0.000 0.445 262 c N 0.178 118.757 118.600 -0.034 0.000 2.382 262 c HA 0.802 5.363 4.570 -0.015 0.000 0.363 262 c C -0.322 173.689 174.090 -0.133 0.000 1.213 262 c CA -0.114 56.271 56.329 0.095 0.000 2.363 262 c CB -0.275 42.323 42.510 0.148 0.000 2.397 262 c HN 0.531 nan 8.230 nan 0.000 0.573 263 F N -0.194 119.831 119.950 0.126 0.000 2.814 263 F HA 0.366 4.881 4.527 -0.019 0.000 0.353 263 F C 1.611 177.482 175.800 0.118 0.000 1.177 263 F CA -0.447 57.623 58.000 0.117 0.000 1.036 263 F CB 0.556 39.617 39.000 0.102 0.000 1.455 263 F HN 0.545 nan 8.300 nan 0.000 0.520 264 S N -0.927 114.962 115.700 0.314 0.000 2.474 264 S HA 0.030 4.491 4.470 -0.015 0.000 0.235 264 S C 0.218 174.921 174.600 0.172 0.000 0.997 264 S CA 0.682 58.998 58.200 0.194 0.000 0.949 264 S CB -0.280 63.014 63.200 0.158 0.000 0.766 264 S HN 0.489 nan 8.310 nan 0.000 0.517 265 Q N 0.561 120.486 119.800 0.208 0.000 2.456 265 Q HA 0.529 4.860 4.340 -0.015 0.000 0.283 265 Q C -3.184 172.947 176.000 0.219 0.000 1.084 265 Q CA -2.514 53.385 55.803 0.161 0.000 0.801 265 Q CB 1.280 30.085 28.738 0.112 0.000 1.434 265 Q HN 0.006 nan 8.270 nan 0.000 0.419 266 P HA -0.016 nan 4.420 nan 0.000 0.261 266 P C -0.479 177.050 177.300 0.381 0.000 1.173 266 P CA 0.311 63.594 63.100 0.305 0.000 0.760 266 P CB 0.444 32.246 31.700 0.169 0.000 0.783 267 R N 2.782 123.544 120.500 0.437 0.000 2.294 267 R HA 0.269 4.600 4.340 -0.015 0.000 0.319 267 R C -0.602 175.892 176.300 0.324 0.000 0.984 267 R CA -0.377 55.916 56.100 0.321 0.000 0.861 267 R CB 0.176 30.641 30.300 0.276 0.000 1.104 267 R HN 0.530 nan 8.270 nan 0.000 0.451 268 H N 5.527 124.698 119.070 0.167 0.000 2.556 268 H HA 0.245 4.794 4.556 -0.012 0.000 0.310 268 H C 0.365 175.654 175.328 -0.066 0.000 1.057 268 H CA -0.358 55.682 56.048 -0.014 0.000 1.264 268 H CB 0.961 30.809 29.762 0.142 0.000 1.404 268 H HN 0.677 nan 8.280 nan 0.000 0.462 269 I N 2.922 123.311 120.570 -0.302 0.000 2.628 269 I HA -0.110 4.051 4.170 -0.015 0.000 0.255 269 I C 1.018 176.929 176.117 -0.342 0.000 1.119 269 I CA 0.348 61.459 61.300 -0.315 0.000 1.448 269 I CB 0.230 37.998 38.000 -0.386 0.000 1.133 269 I HN 0.462 nan 8.210 nan 0.000 0.438 270 S N 1.673 117.111 115.700 -0.437 0.000 3.729 270 S HA 0.197 4.658 4.470 -0.015 0.000 0.235 270 S C 0.904 175.290 174.600 -0.357 0.000 1.367 270 S CA -0.532 57.517 58.200 -0.252 0.000 0.907 270 S CB 0.190 63.334 63.200 -0.093 0.000 1.471 270 S HN 0.257 nan 8.310 nan 0.000 0.476 271 V N -0.663 119.092 119.914 -0.264 0.000 3.052 271 V HA 0.565 4.676 4.120 -0.015 0.000 0.254 271 V C 0.818 176.950 176.094 0.063 0.000 1.100 271 V CA 0.634 62.869 62.300 -0.108 0.000 1.112 271 V CB -0.589 31.210 31.823 -0.040 0.000 0.738 271 V HN 0.894 nan 8.190 nan 0.000 0.469 272 A N 1.112 123.978 122.820 0.076 0.000 2.763 272 A HA 0.772 5.083 4.320 -0.015 0.000 0.325 272 A C -0.354 177.303 177.584 0.122 0.000 1.209 272 A CA -0.473 51.657 52.037 0.155 0.000 0.764 272 A CB 0.240 19.373 19.000 0.221 0.000 1.120 272 A HN 0.418 nan 8.150 nan 0.000 0.463 273 M N 1.948 121.541 119.600 -0.011 0.000 2.180 273 M HA 0.158 4.629 4.480 -0.015 0.000 0.358 273 M C 1.112 177.068 176.300 -0.573 0.000 1.233 273 M CA -0.520 54.650 55.300 -0.218 0.000 1.114 273 M CB 1.056 33.496 32.600 -0.266 0.000 1.594 273 M HN 0.771 nan 8.290 nan 0.000 0.467 274 D N 3.367 123.279 120.400 -0.813 0.000 2.182 274 D HA -0.247 4.384 4.640 -0.015 0.000 0.201 274 D C 1.277 177.205 176.300 -0.621 0.000 0.986 274 D CA 1.692 54.968 54.000 -1.207 0.000 0.847 274 D CB -0.331 40.041 40.800 -0.714 0.000 0.942 274 D HN 0.729 nan 8.370 nan 0.000 0.467 275 K N -0.215 119.879 120.400 -0.510 0.000 2.362 275 K HA -0.065 4.246 4.320 -0.015 0.000 0.200 275 K C 1.098 177.491 176.600 -0.345 0.000 1.046 275 K CA 0.721 56.732 56.287 -0.460 0.000 0.952 275 K CB -0.513 31.579 32.500 -0.680 0.000 0.753 275 K HN 0.253 nan 8.250 nan 0.000 0.466 276 F N 0.844 120.644 119.950 -0.250 0.000 2.708 276 F HA 0.310 4.827 4.527 -0.015 0.000 0.300 276 F C 0.770 176.468 175.800 -0.170 0.000 1.118 276 F CA -0.392 57.489 58.000 -0.198 0.000 1.307 276 F CB 1.288 40.159 39.000 -0.214 0.000 0.986 276 F HN 0.247 nan 8.300 nan 0.000 0.522 277 G N 0.273 109.026 108.800 -0.079 0.000 2.176 277 G HA2 -0.359 3.592 3.960 -0.015 0.000 0.252 277 G HA3 -0.359 3.592 3.960 -0.015 0.000 0.252 277 G C 0.271 175.228 174.900 0.096 0.000 1.024 277 G CA -0.064 45.027 45.100 -0.016 0.000 0.755 277 G HN 0.482 nan 8.290 nan 0.000 0.507 278 F N -1.477 118.502 119.950 0.049 0.000 3.091 278 F HA -0.176 4.346 4.527 -0.008 0.000 0.288 278 F C 0.917 176.741 175.800 0.040 0.000 0.907 278 F CA 1.298 59.319 58.000 0.034 0.000 1.028 278 F CB -1.745 37.261 39.000 0.011 0.000 1.022 278 F HN 0.642 nan 8.300 nan 0.000 0.665 279 S N 0.067 115.857 115.700 0.151 0.000 2.540 279 S HA 0.670 5.131 4.470 -0.015 0.000 0.275 279 S C -0.786 173.852 174.600 0.062 0.000 1.123 279 S CA -0.865 57.397 58.200 0.103 0.000 0.907 279 S CB 1.253 64.495 63.200 0.071 0.000 1.081 279 S HN 0.195 nan 8.310 nan 0.000 0.476 280 L N 5.716 126.966 121.223 0.045 0.000 2.477 280 L HA 0.350 4.681 4.340 -0.015 0.000 0.272 280 L C -1.617 175.166 176.870 -0.144 0.000 1.157 280 L CA -1.116 53.724 54.840 0.000 0.000 0.889 280 L CB 0.425 42.519 42.059 0.058 0.000 1.158 280 L HN 0.522 nan 8.230 nan 0.000 0.473 281 P HA -0.136 nan 4.420 nan 0.000 0.216 281 P C -1.483 175.751 177.300 -0.110 0.000 1.154 281 P CA 1.538 64.339 63.100 -0.499 0.000 0.865 281 P CB 0.051 31.093 31.700 -1.096 0.000 0.789 282 Y N -8.291 111.925 120.300 -0.139 0.000 2.620 282 Y HA 0.337 4.879 4.550 -0.013 0.000 0.331 282 Y C 0.672 176.552 175.900 -0.034 0.000 1.173 282 Y CA -1.086 56.964 58.100 -0.085 0.000 1.076 282 Y CB 0.036 38.432 38.460 -0.108 0.000 1.336 282 Y HN -0.416 nan 8.280 nan 0.000 0.459 283 V N 1.278 121.250 119.914 0.096 0.000 2.688 283 V HA -0.236 3.875 4.120 -0.015 0.000 0.256 283 V C 1.005 177.071 176.094 -0.047 0.000 1.084 283 V CA 2.499 64.821 62.300 0.037 0.000 1.103 283 V CB -0.364 31.491 31.823 0.053 0.000 0.688 283 V HN 0.929 nan 8.190 nan 0.000 0.480 284 Q N -1.425 118.316 119.800 -0.098 0.000 2.319 284 Q HA 0.157 4.488 4.340 -0.015 0.000 0.202 284 Q C 0.171 175.849 176.000 -0.537 0.000 0.896 284 Q CA -0.195 55.231 55.803 -0.628 0.000 0.942 284 Q CB 0.034 28.213 28.738 -0.931 0.000 1.083 284 Q HN 0.742 nan 8.270 nan 0.000 0.510 285 Y N 0.081 119.973 120.300 -0.680 0.000 2.544 285 Y HA 0.039 4.579 4.550 -0.016 0.000 0.330 285 Y C -0.045 175.549 175.900 -0.510 0.000 1.136 285 Y CA -0.210 57.401 58.100 -0.816 0.000 1.417 285 Y CB 0.231 38.060 38.460 -1.051 0.000 1.229 285 Y HN 0.123 nan 8.280 nan 0.000 0.532 286 F N 4.819 124.082 119.950 -1.145 0.000 2.791 286 F HA 0.472 4.991 4.527 -0.015 0.000 0.316 286 F C 0.605 175.944 175.800 -0.768 0.000 1.134 286 F CA -0.508 56.914 58.000 -0.962 0.000 1.222 286 F CB -0.059 38.710 39.000 -0.385 0.000 1.034 286 F HN 0.583 nan 8.300 nan 0.000 0.516 287 G N -0.445 107.615 108.800 -1.234 0.000 2.528 287 G HA2 0.471 4.422 3.960 -0.015 0.000 0.289 287 G HA3 0.471 4.422 3.960 -0.015 0.000 0.289 287 G C 0.707 175.556 174.900 -0.085 0.000 1.192 287 G CA 0.174 44.923 45.100 -0.586 0.000 0.921 287 G HN 0.817 nan 8.290 nan 0.000 0.512 288 G N -1.635 107.175 108.800 0.017 0.000 4.794 288 G HA2 -0.136 3.815 3.960 -0.015 0.000 0.275 288 G HA3 -0.136 3.815 3.960 -0.015 0.000 0.275 288 G C -0.113 174.815 174.900 0.046 0.000 1.648 288 G CA 0.441 45.593 45.100 0.087 0.000 1.154 288 G HN 1.688 nan 8.290 nan 0.000 0.680 289 V N 1.788 121.694 119.914 -0.014 0.000 2.577 289 V HA 0.770 4.881 4.120 -0.015 0.000 0.303 289 V C 0.138 176.141 176.094 -0.152 0.000 1.042 289 V CA 0.279 62.550 62.300 -0.048 0.000 0.872 289 V CB 1.517 33.297 31.823 -0.073 0.000 0.998 289 V HN 1.719 nan 8.190 nan 0.000 0.423 290 S N 2.880 118.515 115.700 -0.107 0.000 2.638 290 S HA 0.998 5.460 4.470 -0.015 0.000 0.274 290 S C -0.785 173.865 174.600 0.084 0.000 1.157 290 S CA -0.363 57.744 58.200 -0.155 0.000 0.826 290 S CB 2.410 65.257 63.200 -0.587 0.000 1.139 290 S HN 1.731 nan 8.310 nan 0.000 0.474 291 A N 0.777 123.715 122.820 0.198 0.000 2.455 291 A HA 0.791 5.102 4.320 -0.015 0.000 0.300 291 A C -1.439 176.406 177.584 0.435 0.000 1.040 291 A CA -0.702 51.487 52.037 0.254 0.000 0.697 291 A CB 1.030 20.116 19.000 0.142 0.000 1.265 291 A HN 0.860 nan 8.150 nan 0.000 0.407 292 L N 2.060 123.595 121.223 0.520 0.000 2.408 292 L HA 0.534 4.865 4.340 -0.015 0.000 0.268 292 L C 0.749 177.916 176.870 0.494 0.000 0.986 292 L CA -0.797 54.374 54.840 0.552 0.000 0.820 292 L CB 2.442 44.935 42.059 0.724 0.000 1.303 292 L HN 0.932 nan 8.230 nan 0.000 0.411 293 S N 1.066 117.004 115.700 0.395 0.000 2.608 293 S HA 0.122 4.583 4.470 -0.015 0.000 0.261 293 S C 0.918 175.805 174.600 0.479 0.000 1.314 293 S CA -0.400 58.020 58.200 0.366 0.000 0.992 293 S CB 1.351 64.706 63.200 0.258 0.000 0.935 293 S HN 0.769 nan 8.310 nan 0.000 0.564 294 K N 0.051 120.757 120.400 0.510 0.000 2.063 294 K HA -0.192 4.119 4.320 -0.015 0.000 0.208 294 K C 2.336 179.158 176.600 0.370 0.000 1.048 294 K CA 1.437 58.064 56.287 0.565 0.000 0.928 294 K CB -0.291 32.516 32.500 0.511 0.000 0.713 294 K HN 0.738 nan 8.250 nan 0.000 0.442 295 Q N 1.002 120.962 119.800 0.268 0.000 2.084 295 Q HA -0.232 4.099 4.340 -0.015 0.000 0.202 295 Q C 1.834 177.933 176.000 0.165 0.000 0.978 295 Q CA 1.817 57.730 55.803 0.183 0.000 0.844 295 Q CB -0.035 28.786 28.738 0.138 0.000 0.898 295 Q HN 0.501 nan 8.270 nan 0.000 0.426 296 Q N -0.743 119.179 119.800 0.203 0.000 2.079 296 Q HA -0.123 4.208 4.340 -0.015 0.000 0.200 296 Q C 1.896 177.991 176.000 0.158 0.000 0.974 296 Q CA 1.542 57.449 55.803 0.173 0.000 0.840 296 Q CB -0.212 28.658 28.738 0.221 0.000 0.898 296 Q HN 0.353 nan 8.270 nan 0.000 0.430 297 F N 0.902 120.862 119.950 0.017 0.000 2.113 297 F HA -0.159 4.359 4.527 -0.015 0.000 0.297 297 F C 1.712 177.330 175.800 -0.302 0.000 1.103 297 F CA 1.138 59.011 58.000 -0.212 0.000 1.248 297 F CB 0.012 38.751 39.000 -0.435 0.000 0.999 297 F HN -0.037 nan 8.300 nan 0.000 0.475 298 L N -0.784 120.453 121.223 0.023 0.000 2.083 298 L HA -0.233 4.098 4.340 -0.015 0.000 0.209 298 L C 2.458 179.267 176.870 -0.101 0.000 1.083 298 L CA 1.849 56.661 54.840 -0.046 0.000 0.752 298 L CB -1.041 41.076 42.059 0.096 0.000 0.899 298 L HN 0.166 nan 8.230 nan 0.000 0.433 299 T N 0.036 114.558 114.554 -0.054 0.000 3.035 299 T HA -0.023 4.318 4.350 -0.015 0.000 0.268 299 T C 1.423 176.068 174.700 -0.091 0.000 1.109 299 T CA 0.652 62.721 62.100 -0.052 0.000 1.119 299 T CB -0.172 68.687 68.868 -0.016 0.000 0.900 299 T HN 0.460 nan 8.240 nan 0.000 0.503 300 I N -1.558 118.912 120.570 -0.165 0.000 3.928 300 I HA 0.414 4.575 4.170 -0.015 0.000 0.335 300 I C 0.565 176.522 176.117 -0.266 0.000 1.325 300 I CA -0.245 60.949 61.300 -0.177 0.000 1.107 300 I CB -0.356 37.541 38.000 -0.173 0.000 1.014 300 I HN 0.015 nan 8.210 nan 0.000 0.400 301 N N 2.217 120.730 118.700 -0.312 0.000 2.735 301 N HA -0.153 4.578 4.740 -0.015 0.000 0.248 301 N C 0.572 175.738 175.510 -0.574 0.000 1.083 301 N CA 1.012 53.861 53.050 -0.335 0.000 0.703 301 N CB -1.234 37.136 38.487 -0.194 0.000 1.005 301 N HN 1.049 nan 8.380 nan 0.000 0.550 302 G N -1.625 106.514 108.800 -1.102 0.000 2.569 302 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.259 302 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.259 302 G C -0.268 174.099 174.900 -0.888 0.000 1.263 302 G CA 0.134 44.104 45.100 -1.882 0.000 0.928 302 G HN 0.435 nan 8.290 nan 0.000 0.572 303 F N 2.386 121.965 119.950 -0.619 0.000 2.483 303 F HA 0.618 5.135 4.527 -0.015 0.000 0.329 303 F C -1.381 174.265 175.800 -0.257 0.000 1.064 303 F CA -2.495 55.276 58.000 -0.381 0.000 0.986 303 F CB 0.989 39.790 39.000 -0.332 0.000 1.218 303 F HN 0.326 nan 8.300 nan 0.000 0.484 304 P HA 0.059 nan 4.420 nan 0.000 0.268 304 P C -0.241 177.076 177.300 0.027 0.000 1.205 304 P CA 0.043 63.163 63.100 0.033 0.000 0.771 304 P CB 0.968 32.751 31.700 0.137 0.000 0.858 305 N N 1.730 120.441 118.700 0.017 0.000 2.236 305 N HA -0.027 4.704 4.740 -0.015 0.000 0.196 305 N C 0.672 176.088 175.510 -0.157 0.000 1.114 305 N CA 0.300 53.309 53.050 -0.069 0.000 0.859 305 N CB -0.110 38.371 38.487 -0.010 0.000 0.982 305 N HN 0.528 nan 8.380 nan 0.000 0.493 306 N N -0.463 118.244 118.700 0.013 0.000 2.273 306 N HA -0.035 4.697 4.740 -0.015 0.000 0.231 306 N C -0.848 174.689 175.510 0.045 0.000 1.134 306 N CA -0.351 52.724 53.050 0.041 0.000 0.856 306 N CB -0.717 37.925 38.487 0.259 0.000 1.068 306 N HN 0.000 nan 8.380 nan 0.000 0.510 307 Y N 0.676 120.866 120.300 -0.184 0.000 2.691 307 Y HA 0.273 4.815 4.550 -0.014 0.000 0.338 307 Y C -0.440 175.231 175.900 -0.381 0.000 1.148 307 Y CA -1.074 57.021 58.100 -0.009 0.000 1.430 307 Y CB -0.272 38.168 38.460 -0.034 0.000 1.303 307 Y HN 0.062 nan 8.280 nan 0.000 0.499 308 W N 2.591 123.634 121.300 -0.428 0.000 1.864 308 W HA 0.439 5.090 4.660 -0.014 0.000 0.425 308 W C 1.197 177.265 176.519 -0.752 0.000 0.791 308 W CA -0.129 56.872 57.345 -0.572 0.000 1.650 308 W CB 0.347 29.434 29.460 -0.621 0.000 1.791 308 W HN 0.815 nan 8.180 nan 0.000 0.266 309 G N 0.380 109.069 108.800 -0.184 0.000 2.189 309 G HA2 -0.393 3.558 3.960 -0.015 0.000 0.267 309 G HA3 -0.393 3.558 3.960 -0.015 0.000 0.267 309 G C 1.069 175.967 174.900 -0.003 0.000 0.975 309 G CA 0.414 45.467 45.100 -0.079 0.000 0.644 309 G HN 0.652 nan 8.290 nan 0.000 0.537 310 W N 0.556 121.922 121.300 0.110 0.000 2.364 310 W HA 0.310 4.960 4.660 -0.015 0.000 0.281 310 W C 1.781 178.286 176.519 -0.023 0.000 1.219 310 W CA 0.850 58.217 57.345 0.037 0.000 1.220 310 W CB -0.090 29.328 29.460 -0.071 0.000 1.127 310 W HN 1.269 nan 8.180 nan 0.000 0.556 311 G N -0.497 108.417 108.800 0.189 0.000 2.767 311 G HA2 0.212 4.163 3.960 -0.015 0.000 0.686 311 G HA3 0.212 4.163 3.960 -0.015 0.000 0.686 311 G C 0.377 174.986 174.900 -0.486 0.000 1.213 311 G CA -0.471 44.556 45.100 -0.121 0.000 0.803 311 G HN 1.085 nan 8.290 nan 0.000 0.603 312 G N 0.678 109.137 108.800 -0.568 0.000 2.176 312 G HA2 -0.080 3.871 3.960 -0.015 0.000 0.232 312 G HA3 -0.080 3.871 3.960 -0.015 0.000 0.232 312 G C 1.167 175.845 174.900 -0.370 0.000 0.986 312 G CA 1.245 46.030 45.100 -0.524 0.000 0.643 312 G HN 2.119 nan 8.290 nan 0.000 0.522 313 E N 1.089 120.937 120.200 -0.586 0.000 2.204 313 E HA -0.143 4.198 4.350 -0.015 0.000 0.195 313 E C 1.285 177.539 176.600 -0.577 0.000 0.990 313 E CA 1.537 57.294 56.400 -1.071 0.000 0.821 313 E CB -0.349 28.883 29.700 -0.780 0.000 0.750 313 E HN 0.478 nan 8.360 nan 0.000 0.477 314 D N 1.450 121.652 120.400 -0.330 0.000 2.183 314 D HA -0.101 4.530 4.640 -0.015 0.000 0.203 314 D C 1.360 177.613 176.300 -0.079 0.000 0.969 314 D CA 0.924 54.794 54.000 -0.217 0.000 0.842 314 D CB -0.106 40.566 40.800 -0.213 0.000 0.957 314 D HN 0.262 nan 8.370 nan 0.000 0.484 315 D N 0.806 121.194 120.400 -0.019 0.000 2.183 315 D HA -0.131 4.500 4.640 -0.015 0.000 0.203 315 D C 1.695 178.047 176.300 0.087 0.000 0.969 315 D CA 0.602 54.671 54.000 0.115 0.000 0.842 315 D CB -0.073 40.852 40.800 0.210 0.000 0.957 315 D HN 0.303 nan 8.370 nan 0.000 0.484 316 D N 0.887 121.246 120.400 -0.069 0.000 2.117 316 D HA -0.100 4.531 4.640 -0.015 0.000 0.198 316 D C 2.287 178.530 176.300 -0.095 0.000 0.982 316 D CA 0.431 54.388 54.000 -0.072 0.000 0.828 316 D CB 0.130 40.812 40.800 -0.198 0.000 0.967 316 D HN 0.176 nan 8.370 nan 0.000 0.464 317 I N 0.273 120.744 120.570 -0.165 0.000 2.226 317 I HA -0.234 3.927 4.170 -0.015 0.000 0.245 317 I C 2.415 178.443 176.117 -0.148 0.000 1.100 317 I CA 0.706 61.905 61.300 -0.168 0.000 1.374 317 I CB -0.406 37.420 38.000 -0.290 0.000 1.057 317 I HN 0.013 nan 8.210 nan 0.000 0.413 318 F N 2.408 122.215 119.950 -0.238 0.000 2.102 318 F HA -0.249 4.269 4.527 -0.016 0.000 0.298 318 F C 2.334 178.035 175.800 -0.165 0.000 1.105 318 F CA 1.740 59.563 58.000 -0.295 0.000 1.239 318 F CB -0.395 38.489 39.000 -0.194 0.000 0.991 318 F HN 0.079 nan 8.300 nan 0.000 0.474 319 N N 0.789 119.486 118.700 -0.005 0.000 2.149 319 N HA -0.164 4.567 4.740 -0.015 0.000 0.188 319 N C 1.914 177.358 175.510 -0.110 0.000 1.019 319 N CA 1.469 54.493 53.050 -0.044 0.000 0.857 319 N CB -0.506 38.014 38.487 0.055 0.000 0.997 319 N HN 0.408 nan 8.380 nan 0.000 0.426 320 R N 0.645 121.077 120.500 -0.113 0.000 2.081 320 R HA -0.008 4.323 4.340 -0.015 0.000 0.235 320 R C 2.325 178.561 176.300 -0.106 0.000 1.131 320 R CA 0.849 56.903 56.100 -0.077 0.000 0.960 320 R CB -0.498 29.745 30.300 -0.095 0.000 0.856 320 R HN 0.236 nan 8.270 nan 0.000 0.436 321 L N 0.184 121.260 121.223 -0.245 0.000 1.994 321 L HA -0.178 4.154 4.340 -0.015 0.000 0.208 321 L C 2.497 179.195 176.870 -0.286 0.000 1.071 321 L CA 1.140 55.809 54.840 -0.284 0.000 0.745 321 L CB -0.735 41.057 42.059 -0.445 0.000 0.892 321 L HN 0.010 nan 8.230 nan 0.000 0.431 322 V N -0.366 119.297 119.914 -0.418 0.000 2.332 322 V HA -0.317 3.794 4.120 -0.015 0.000 0.248 322 V C 2.323 178.330 176.094 -0.145 0.000 1.055 322 V CA 1.938 64.046 62.300 -0.319 0.000 1.038 322 V CB -0.669 30.925 31.823 -0.382 0.000 0.651 322 V HN 0.300 nan 8.190 nan 0.000 0.450 323 F N 1.034 120.870 119.950 -0.190 0.000 2.216 323 F HA -0.115 4.403 4.527 -0.015 0.000 0.300 323 F C 2.277 178.014 175.800 -0.106 0.000 1.085 323 F CA 1.389 59.316 58.000 -0.122 0.000 1.326 323 F CB -0.082 38.854 39.000 -0.106 0.000 1.027 323 F HN 0.002 nan 8.300 nan 0.000 0.497 324 R N 0.232 120.630 120.500 -0.169 0.000 2.320 324 R HA 0.233 4.564 4.340 -0.015 0.000 0.211 324 R C 1.464 177.651 176.300 -0.188 0.000 0.931 324 R CA 0.652 56.637 56.100 -0.192 0.000 1.071 324 R CB -0.903 29.343 30.300 -0.089 0.000 1.025 324 R HN 0.390 nan 8.270 nan 0.000 0.495 325 G N 0.940 109.619 108.800 -0.202 0.000 2.132 325 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.234 325 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.234 325 G C 0.192 175.022 174.900 -0.117 0.000 0.989 325 G CA 0.173 45.179 45.100 -0.157 0.000 0.676 325 G HN 0.210 nan 8.290 nan 0.000 0.522 326 M N 0.799 120.319 119.600 -0.134 0.000 2.444 326 M HA 0.606 5.077 4.480 -0.015 0.000 0.319 326 M C 0.869 177.084 176.300 -0.143 0.000 1.183 326 M CA -0.097 55.137 55.300 -0.109 0.000 1.032 326 M CB 1.728 34.269 32.600 -0.099 0.000 1.569 326 M HN 0.456 nan 8.290 nan 0.000 0.468 327 S N 0.636 116.285 115.700 -0.084 0.000 2.806 327 S HA 0.741 5.202 4.470 -0.015 0.000 0.315 327 S C -0.679 173.902 174.600 -0.031 0.000 1.127 327 S CA -1.007 57.154 58.200 -0.064 0.000 0.918 327 S CB 1.298 64.495 63.200 -0.004 0.000 1.240 327 S HN 0.487 nan 8.310 nan 0.000 0.552 328 I N 1.884 122.477 120.570 0.039 0.000 2.336 328 I HA 0.493 4.654 4.170 -0.015 0.000 0.292 328 I C 0.348 176.539 176.117 0.122 0.000 0.991 328 I CA -0.348 61.016 61.300 0.107 0.000 1.227 328 I CB 1.229 39.343 38.000 0.191 0.000 1.366 328 I HN 0.779 nan 8.210 nan 0.000 0.466 329 S N 7.428 123.208 115.700 0.133 0.000 2.541 329 S HA 0.693 5.154 4.470 -0.015 0.000 0.283 329 S C -0.316 174.297 174.600 0.022 0.000 1.196 329 S CA -0.535 57.691 58.200 0.043 0.000 1.062 329 S CB 1.025 64.222 63.200 -0.005 0.000 1.009 329 S HN 0.613 nan 8.310 nan 0.000 0.502 330 R N 2.788 123.261 120.500 -0.045 0.000 2.651 330 R HA 0.503 4.834 4.340 -0.015 0.000 0.278 330 R C -2.585 173.643 176.300 -0.120 0.000 1.010 330 R CA -1.775 54.299 56.100 -0.044 0.000 0.896 330 R CB 1.923 32.257 30.300 0.056 0.000 1.211 330 R HN 0.540 nan 8.270 nan 0.000 0.456 331 P HA 0.024 nan 4.420 nan 0.000 0.274 331 P C -0.949 176.327 177.300 -0.041 0.000 1.256 331 P CA -0.459 62.579 63.100 -0.103 0.000 0.795 331 P CB 0.599 32.258 31.700 -0.068 0.000 1.038 332 N N -0.698 117.989 118.700 -0.021 0.000 2.454 332 N HA 0.106 4.837 4.740 -0.015 0.000 0.254 332 N C 1.551 177.059 175.510 -0.003 0.000 1.228 332 N CA 0.128 53.173 53.050 -0.008 0.000 0.900 332 N CB 0.439 38.921 38.487 -0.008 0.000 1.089 332 N HN 0.372 nan 8.380 nan 0.000 0.449 333 A N 2.889 125.713 122.820 0.007 0.000 1.978 333 A HA -0.145 4.166 4.320 -0.015 0.000 0.220 333 A C 2.037 179.624 177.584 0.005 0.000 1.170 333 A CA 1.452 53.500 52.037 0.018 0.000 0.636 333 A CB -0.688 18.332 19.000 0.032 0.000 0.810 333 A HN 0.583 nan 8.150 nan 0.000 0.448 334 V N 0.059 119.962 119.914 -0.018 0.000 2.332 334 V HA -0.244 3.867 4.120 -0.015 0.000 0.248 334 V C 2.521 178.589 176.094 -0.043 0.000 1.055 334 V CA 2.115 64.388 62.300 -0.045 0.000 1.038 334 V CB -0.740 31.047 31.823 -0.061 0.000 0.651 334 V HN 0.685 nan 8.190 nan 0.000 0.450 335 V N -1.611 118.288 119.914 -0.025 0.000 3.649 335 V HA 0.369 4.480 4.120 -0.015 0.000 0.275 335 V C 1.818 177.929 176.094 0.027 0.000 1.281 335 V CA 1.174 63.472 62.300 -0.004 0.000 1.143 335 V CB -0.266 31.567 31.823 0.016 0.000 0.892 335 V HN 0.367 nan 8.190 nan 0.000 0.441 336 G N 1.598 110.410 108.800 0.020 0.000 3.088 336 G HA2 0.117 4.068 3.960 -0.015 0.000 0.212 336 G HA3 0.117 4.068 3.960 -0.015 0.000 0.212 336 G C 0.689 175.620 174.900 0.052 0.000 1.173 336 G CA 0.580 45.693 45.100 0.021 0.000 0.779 336 G HN 0.665 nan 8.290 nan 0.000 0.540 337 T N 0.071 114.673 114.554 0.080 0.000 2.888 337 T HA 0.443 4.784 4.350 -0.015 0.000 0.301 337 T C 0.282 175.068 174.700 0.144 0.000 1.001 337 T CA 0.109 62.313 62.100 0.172 0.000 1.147 337 T CB 1.415 70.365 68.868 0.138 0.000 0.931 337 T HN 0.273 nan 8.240 nan 0.000 0.541 338 T N 0.855 115.500 114.554 0.152 0.000 2.903 338 T HA 0.599 4.940 4.350 -0.015 0.000 0.299 338 T C -0.613 174.124 174.700 0.062 0.000 1.093 338 T CA -1.271 60.880 62.100 0.085 0.000 1.002 338 T CB 1.705 70.609 68.868 0.059 0.000 1.127 338 T HN 0.673 nan 8.240 nan 0.000 0.488 339 R N 1.229 121.767 120.500 0.063 0.000 2.474 339 R HA 0.370 4.701 4.340 -0.015 0.000 0.295 339 R C -0.472 175.899 176.300 0.119 0.000 0.980 339 R CA -0.815 55.336 56.100 0.086 0.000 0.934 339 R CB 1.182 31.541 30.300 0.097 0.000 1.101 339 R HN 0.784 nan 8.270 nan 0.000 0.469 340 H N 3.876 122.920 119.070 -0.044 0.000 2.459 340 H HA 0.307 4.853 4.556 -0.016 0.000 0.332 340 H C -0.585 174.603 175.328 -0.233 0.000 1.094 340 H CA -0.659 55.302 56.048 -0.145 0.000 1.224 340 H CB 1.018 30.658 29.762 -0.204 0.000 1.449 340 H HN 0.458 nan 8.280 nan 0.000 0.484 341 I N 5.094 125.037 120.570 -1.044 0.000 2.352 341 I HA 0.146 4.307 4.170 -0.015 0.000 0.290 341 I C 0.216 175.713 176.117 -1.033 0.000 1.036 341 I CA -0.618 59.932 61.300 -1.249 0.000 1.336 341 I CB 0.669 37.721 38.000 -1.580 0.000 1.407 341 I HN 0.397 nan 8.210 nan 0.000 0.497 342 R N 4.450 124.638 120.500 -0.520 0.000 2.594 342 R HA 0.296 4.627 4.340 -0.015 0.000 0.272 342 R C -0.236 176.100 176.300 0.061 0.000 1.074 342 R CA 0.025 56.017 56.100 -0.180 0.000 1.105 342 R CB 0.086 30.353 30.300 -0.055 0.000 1.008 342 R HN 0.480 nan 8.270 nan 0.000 0.472 343 H N -0.250 118.853 119.070 0.056 0.000 2.806 343 H HA 0.194 4.740 4.556 -0.015 0.000 0.367 343 H C 0.073 175.413 175.328 0.019 0.000 1.136 343 H CA -0.433 55.655 56.048 0.067 0.000 1.178 343 H CB 1.937 31.729 29.762 0.050 0.000 1.718 343 H HN 0.544 nan 8.280 nan 0.000 0.540 344 S N 2.694 118.313 115.700 -0.135 0.000 2.461 344 S HA -0.093 4.368 4.470 -0.015 0.000 0.246 344 S C 1.174 175.874 174.600 0.165 0.000 1.007 344 S CA 1.032 59.239 58.200 0.012 0.000 0.976 344 S CB -0.002 63.145 63.200 -0.087 0.000 0.763 344 S HN 0.434 nan 8.310 nan 0.000 0.508 353 P HA 0.205 nan 4.420 nan 0.000 0.272 353 P C -1.139 176.139 177.300 -0.037 0.000 1.223 353 P CA -0.138 62.862 63.100 -0.166 0.000 0.784 353 P CB 1.014 32.617 31.700 -0.161 0.000 0.923 354 Q N 0.452 120.221 119.800 -0.052 0.000 2.301 354 Q HA 0.385 4.716 4.340 -0.015 0.000 0.267 354 Q C -0.038 175.709 176.000 -0.421 0.000 1.035 354 Q CA -0.964 54.682 55.803 -0.262 0.000 0.856 354 Q CB 2.466 30.998 28.738 -0.342 0.000 1.337 354 Q HN 0.390 nan 8.270 nan 0.000 0.450 355 R N 1.652 121.651 120.500 -0.835 0.000 2.347 355 R HA 0.190 4.521 4.340 -0.015 0.000 0.304 355 R C -1.133 174.948 176.300 -0.365 0.000 1.072 355 R CA -0.029 55.632 56.100 -0.733 0.000 0.980 355 R CB 0.283 29.973 30.300 -1.016 0.000 0.986 355 R HN 0.371 nan 8.270 nan 0.000 0.448 356 F N 2.533 122.433 119.950 -0.084 0.000 2.371 356 F HA 0.106 4.624 4.527 -0.016 0.000 0.329 356 F C 1.304 177.099 175.800 -0.008 0.000 1.107 356 F CA -0.442 57.552 58.000 -0.010 0.000 1.137 356 F CB 1.016 40.064 39.000 0.080 0.000 1.214 356 F HN 0.657 nan 8.300 nan 0.000 0.536 357 D N 1.364 121.862 120.400 0.164 0.000 2.041 357 D HA -0.032 4.599 4.640 -0.015 0.000 0.263 357 D C 0.751 177.138 176.300 0.145 0.000 1.038 357 D CA 1.040 55.103 54.000 0.105 0.000 0.903 357 D CB 0.119 40.949 40.800 0.051 0.000 1.013 357 D HN 0.530 nan 8.370 nan 0.000 0.408 358 R N -0.269 120.308 120.500 0.129 0.000 3.610 358 R HA -0.230 4.101 4.340 -0.015 0.000 0.274 358 R C 1.167 177.549 176.300 0.138 0.000 1.123 358 R CA 0.875 57.068 56.100 0.155 0.000 0.747 358 R CB -2.820 27.623 30.300 0.237 0.000 1.149 358 R HN 0.447 nan 8.270 nan 0.000 0.471 359 I N 0.381 121.006 120.570 0.092 0.000 2.252 359 I HA -0.214 3.947 4.170 -0.015 0.000 0.245 359 I C 2.805 178.927 176.117 0.008 0.000 1.102 359 I CA 1.734 63.068 61.300 0.057 0.000 1.385 359 I CB -0.359 37.677 38.000 0.060 0.000 1.064 359 I HN 0.517 nan 8.210 nan 0.000 0.414 360 A N -0.324 122.509 122.820 0.022 0.000 1.969 360 A HA -0.260 4.051 4.320 -0.015 0.000 0.218 360 A C 2.296 179.888 177.584 0.014 0.000 1.169 360 A CA 1.479 53.512 52.037 -0.006 0.000 0.635 360 A CB -1.056 17.949 19.000 0.008 0.000 0.810 360 A HN 0.523 nan 8.150 nan 0.000 0.445 361 H N -0.480 118.562 119.070 -0.047 0.000 2.357 361 H HA -0.103 4.444 4.556 -0.015 0.000 0.301 361 H C 2.019 177.314 175.328 -0.056 0.000 1.082 361 H CA 1.709 57.730 56.048 -0.045 0.000 1.342 361 H CB 0.177 29.926 29.762 -0.021 0.000 1.389 361 H HN 0.448 nan 8.280 nan 0.000 0.511 362 T N 0.916 115.406 114.554 -0.107 0.000 2.746 362 T HA -0.146 4.195 4.350 -0.015 0.000 0.267 362 T C 1.991 176.524 174.700 -0.279 0.000 1.039 362 T CA 1.321 63.303 62.100 -0.197 0.000 1.142 362 T CB -0.111 68.697 68.868 -0.100 0.000 0.866 362 T HN 0.314 nan 8.240 nan 0.000 0.444 363 K N 0.913 121.119 120.400 -0.323 0.000 2.057 363 K HA -0.160 4.151 4.320 -0.015 0.000 0.207 363 K C 2.416 178.791 176.600 -0.374 0.000 1.049 363 K CA 1.556 57.513 56.287 -0.550 0.000 0.931 363 K CB -0.128 32.019 32.500 -0.589 0.000 0.714 363 K HN 0.473 nan 8.250 nan 0.000 0.440 364 E N -0.169 119.891 120.200 -0.234 0.000 2.106 364 E HA -0.148 4.193 4.350 -0.015 0.000 0.192 364 E C 1.442 177.949 176.600 -0.155 0.000 0.984 364 E CA 1.767 58.078 56.400 -0.149 0.000 0.806 364 E CB 0.082 29.744 29.700 -0.062 0.000 0.750 364 E HN 0.456 nan 8.360 nan 0.000 0.458 365 T N -1.769 112.647 114.554 -0.231 0.000 3.014 365 T HA 0.034 4.375 4.350 -0.015 0.000 0.250 365 T C 2.077 176.669 174.700 -0.181 0.000 1.060 365 T CA 0.430 62.396 62.100 -0.223 0.000 1.040 365 T CB -0.256 68.379 68.868 -0.388 0.000 0.971 365 T HN 0.298 nan 8.240 nan 0.000 0.497 366 M N 1.107 120.591 119.600 -0.193 0.000 2.144 366 M HA 0.062 4.533 4.480 -0.015 0.000 0.260 366 M C 1.820 178.052 176.300 -0.114 0.000 1.067 366 M CA 1.784 56.994 55.300 -0.149 0.000 1.095 366 M CB -0.993 31.519 32.600 -0.146 0.000 1.365 366 M HN 0.144 nan 8.290 nan 0.000 0.406 367 L N 0.780 121.947 121.223 -0.094 0.000 2.492 367 L HA 0.026 4.357 4.340 -0.015 0.000 0.223 367 L C 2.114 178.950 176.870 -0.056 0.000 1.132 367 L CA 0.831 55.632 54.840 -0.066 0.000 0.850 367 L CB -0.418 41.618 42.059 -0.039 0.000 0.966 367 L HN 0.572 nan 8.230 nan 0.000 0.454 368 S N -2.960 112.705 115.700 -0.059 0.000 2.523 368 S HA 0.061 4.522 4.470 -0.015 0.000 0.217 368 S C 0.236 174.817 174.600 -0.030 0.000 0.996 368 S CA -0.415 57.762 58.200 -0.037 0.000 0.921 368 S CB 0.154 63.337 63.200 -0.028 0.000 0.829 368 S HN 0.298 nan 8.310 nan 0.000 0.495 369 D N 0.038 120.409 120.400 -0.048 0.000 2.473 369 D HA 0.635 5.266 4.640 -0.015 0.000 0.253 369 D C 0.162 176.428 176.300 -0.058 0.000 1.233 369 D CA 0.153 54.134 54.000 -0.031 0.000 0.908 369 D CB 1.034 41.823 40.800 -0.019 0.000 1.170 369 D HN 0.263 nan 8.370 nan 0.000 0.558 370 G N 2.055 110.820 108.800 -0.059 0.000 2.600 370 G HA2 -0.033 3.918 3.960 -0.015 0.000 0.103 370 G HA3 -0.033 3.918 3.960 -0.015 0.000 0.103 370 G C 0.151 174.994 174.900 -0.095 0.000 1.090 370 G CA -0.088 44.943 45.100 -0.116 0.000 1.090 370 G HN 0.480 nan 8.290 nan 0.000 0.500 371 L N 1.867 122.996 121.223 -0.156 0.000 2.046 371 L HA 0.003 4.334 4.340 -0.015 0.000 0.208 371 L C 2.717 179.590 176.870 0.005 0.000 1.077 371 L CA 3.132 57.938 54.840 -0.056 0.000 0.747 371 L CB -0.953 41.056 42.059 -0.083 0.000 0.896 371 L HN 0.699 nan 8.230 nan 0.000 0.432 372 N N -0.732 117.954 118.700 -0.023 0.000 2.205 372 N HA -0.188 4.543 4.740 -0.015 0.000 0.186 372 N C 1.535 177.056 175.510 0.018 0.000 1.015 372 N CA 1.779 54.831 53.050 0.003 0.000 0.862 372 N CB -1.061 37.419 38.487 -0.013 0.000 0.986 372 N HN 0.569 nan 8.380 nan 0.000 0.429 373 S N -1.012 114.698 115.700 0.017 0.000 2.540 373 S HA 0.218 4.679 4.470 -0.015 0.000 0.218 373 S C 0.539 175.177 174.600 0.063 0.000 0.977 373 S CA -0.791 57.430 58.200 0.035 0.000 0.918 373 S CB -0.488 62.730 63.200 0.030 0.000 0.806 373 S HN 0.245 nan 8.310 nan 0.000 0.496 374 L N 4.238 125.509 121.223 0.080 0.000 2.601 374 L HA 0.364 4.695 4.340 -0.015 0.000 0.277 374 L C -0.015 176.956 176.870 0.168 0.000 1.219 374 L CA 1.109 56.035 54.840 0.144 0.000 0.915 374 L CB 0.107 42.279 42.059 0.188 0.000 1.160 374 L HN 0.464 nan 8.230 nan 0.000 0.494 375 T N 2.954 117.629 114.554 0.201 0.000 2.916 375 T HA 0.767 5.108 4.350 -0.015 0.000 0.298 375 T C -0.845 174.001 174.700 0.242 0.000 1.031 375 T CA -0.410 61.761 62.100 0.118 0.000 0.993 375 T CB 1.460 70.373 68.868 0.074 0.000 1.045 375 T HN 0.792 nan 8.240 nan 0.000 0.454 376 Y N -0.670 119.667 120.300 0.061 0.000 2.774 376 Y HA 0.659 5.201 4.550 -0.014 0.000 0.346 376 Y C -1.767 174.168 175.900 0.059 0.000 1.222 376 Y CA -1.373 56.767 58.100 0.066 0.000 1.088 376 Y CB 1.068 39.567 38.460 0.064 0.000 1.354 376 Y HN 0.712 nan 8.280 nan 0.000 0.455 377 Q N 1.447 121.377 119.800 0.218 0.000 2.340 377 Q HA 0.655 4.986 4.340 -0.015 0.000 0.268 377 Q C -1.478 174.659 176.000 0.229 0.000 1.031 377 Q CA -1.349 54.529 55.803 0.125 0.000 0.804 377 Q CB 3.312 32.101 28.738 0.085 0.000 1.286 377 Q HN 0.607 nan 8.270 nan 0.000 0.448 378 V N 4.970 125.000 119.914 0.194 0.000 2.389 378 V HA 0.083 4.194 4.120 -0.015 0.000 0.264 378 V C 0.850 177.019 176.094 0.124 0.000 1.049 378 V CA 0.245 62.663 62.300 0.196 0.000 0.932 378 V CB 0.466 32.405 31.823 0.194 0.000 1.011 378 V HN 0.795 nan 8.190 nan 0.000 0.475 379 L N 2.530 123.824 121.223 0.119 0.000 2.416 379 L HA 0.390 4.721 4.340 -0.015 0.000 0.216 379 L C 0.390 177.308 176.870 0.079 0.000 1.098 379 L CA 0.570 55.464 54.840 0.090 0.000 0.840 379 L CB 0.224 42.337 42.059 0.091 0.000 0.981 379 L HN 0.616 nan 8.230 nan 0.000 0.462 380 D N -1.148 119.305 120.400 0.088 0.000 2.803 380 D HA 0.408 5.039 4.640 -0.015 0.000 0.218 380 D C -1.457 174.883 176.300 0.067 0.000 1.245 380 D CA -0.152 53.889 54.000 0.069 0.000 0.821 380 D CB 2.682 43.526 40.800 0.073 0.000 1.626 380 D HN -0.329 nan 8.370 nan 0.000 0.487 381 V N 3.561 123.495 119.914 0.032 0.000 2.525 381 V HA 0.504 4.615 4.120 -0.015 0.000 0.299 381 V C -0.838 175.214 176.094 -0.071 0.000 1.034 381 V CA -0.704 61.605 62.300 0.014 0.000 0.863 381 V CB 1.701 33.544 31.823 0.033 0.000 0.999 381 V HN 0.454 nan 8.190 nan 0.000 0.423 382 Q N 4.225 123.935 119.800 -0.151 0.000 2.310 382 Q HA 0.523 4.854 4.340 -0.015 0.000 0.270 382 Q C -0.748 174.925 176.000 -0.546 0.000 1.025 382 Q CA -0.461 55.096 55.803 -0.410 0.000 0.772 382 Q CB 2.949 31.323 28.738 -0.606 0.000 1.253 382 Q HN 0.614 nan 8.270 nan 0.000 0.450 383 R N 2.714 122.914 120.500 -0.500 0.000 2.215 383 R HA 0.414 4.746 4.340 -0.015 0.000 0.336 383 R C -0.628 175.357 176.300 -0.525 0.000 0.996 383 R CA -0.246 55.611 56.100 -0.406 0.000 0.847 383 R CB 0.720 30.889 30.300 -0.219 0.000 1.127 383 R HN 0.488 nan 8.270 nan 0.000 0.465 384 Y N 2.633 122.719 120.300 -0.356 0.000 2.519 384 Y HA 0.238 4.779 4.550 -0.015 0.000 0.324 384 Y C -1.279 174.487 175.900 -0.224 0.000 1.214 384 Y CA -2.540 55.350 58.100 -0.350 0.000 1.260 384 Y CB 0.778 38.854 38.460 -0.640 0.000 1.311 384 Y HN 0.398 nan 8.280 nan 0.000 0.505 385 P HA -0.195 nan 4.420 nan 0.000 0.216 385 P C 0.717 178.037 177.300 0.035 0.000 1.154 385 P CA 1.865 64.976 63.100 0.017 0.000 0.865 385 P CB 0.198 31.912 31.700 0.022 0.000 0.789 386 L N -3.902 117.406 121.223 0.141 0.000 2.693 386 L HA 0.235 4.567 4.340 -0.015 0.000 0.235 386 L C 0.145 177.359 176.870 0.572 0.000 1.127 386 L CA -0.441 54.574 54.840 0.290 0.000 0.914 386 L CB -0.130 42.132 42.059 0.338 0.000 1.193 386 L HN 0.095 nan 8.230 nan 0.000 0.502 387 Y N -4.670 115.727 120.300 0.161 0.000 2.732 387 Y HA 0.440 4.981 4.550 -0.014 0.000 0.342 387 Y C -0.982 174.940 175.900 0.036 0.000 1.203 387 Y CA -1.274 56.876 58.100 0.083 0.000 1.092 387 Y CB 0.686 39.189 38.460 0.071 0.000 1.345 387 Y HN -0.342 nan 8.280 nan 0.000 0.458 388 T N 2.690 117.237 114.554 -0.012 0.000 2.794 388 T HA 0.360 4.701 4.350 -0.015 0.000 0.280 388 T C -1.186 173.572 174.700 0.097 0.000 0.987 388 T CA -0.584 61.454 62.100 -0.104 0.000 0.993 388 T CB 1.322 70.053 68.868 -0.228 0.000 0.939 388 T HN 0.643 nan 8.240 nan 0.000 0.449 389 Q N 3.666 123.521 119.800 0.091 0.000 2.333 389 Q HA 0.548 4.879 4.340 -0.015 0.000 0.268 389 Q C -1.260 174.828 176.000 0.146 0.000 1.007 389 Q CA -0.609 55.322 55.803 0.212 0.000 0.810 389 Q CB 0.736 29.690 28.738 0.359 0.000 1.264 389 Q HN 0.639 nan 8.270 nan 0.000 0.452 390 I N 3.689 124.361 120.570 0.171 0.000 2.328 390 I HA 0.265 4.426 4.170 -0.015 0.000 0.287 390 I C -0.381 175.827 176.117 0.152 0.000 1.012 390 I CA -0.599 60.791 61.300 0.150 0.000 1.195 390 I CB 1.817 39.912 38.000 0.158 0.000 1.350 390 I HN 0.529 nan 8.210 nan 0.000 0.464 391 T N 6.591 121.233 114.554 0.145 0.000 2.743 391 T HA 0.456 4.797 4.350 -0.015 0.000 0.293 391 T C -0.037 174.746 174.700 0.138 0.000 0.945 391 T CA -0.459 61.732 62.100 0.151 0.000 1.030 391 T CB 1.009 69.966 68.868 0.148 0.000 0.912 391 T HN 0.433 nan 8.240 nan 0.000 0.483 392 V N 0.599 120.592 119.914 0.132 0.000 2.823 392 V HA 0.658 4.769 4.120 -0.015 0.000 0.312 392 V C -0.758 175.420 176.094 0.140 0.000 1.072 392 V CA -1.151 61.236 62.300 0.145 0.000 0.937 392 V CB 2.358 34.245 31.823 0.106 0.000 1.013 392 V HN 0.676 nan 8.190 nan 0.000 0.430 393 D N 3.083 123.582 120.400 0.164 0.000 2.412 393 D HA 0.377 5.008 4.640 -0.015 0.000 0.224 393 D C 0.632 177.046 176.300 0.190 0.000 1.093 393 D CA -0.392 53.698 54.000 0.151 0.000 0.850 393 D CB 1.550 42.425 40.800 0.125 0.000 1.046 393 D HN 0.792 nan 8.370 nan 0.000 0.507 394 I N 1.127 121.809 120.570 0.188 0.000 3.855 394 I HA 0.431 4.592 4.170 -0.015 0.000 0.327 394 I C 0.975 177.284 176.117 0.319 0.000 1.359 394 I CA -0.386 61.051 61.300 0.229 0.000 1.142 394 I CB 0.003 38.081 38.000 0.130 0.000 1.041 394 I HN 0.432 nan 8.210 nan 0.000 0.403 395 G N 1.924 110.865 108.800 0.235 0.000 2.693 395 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.226 395 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.226 395 G C -0.157 174.786 174.900 0.072 0.000 1.354 395 G CA -0.144 45.057 45.100 0.170 0.000 0.873 395 G HN 0.748 nan 8.290 nan 0.000 0.562 396 T N -1.249 113.184 114.554 -0.201 0.000 2.916 396 T HA 0.782 5.123 4.350 -0.015 0.000 0.292 396 T C -2.845 171.206 174.700 -1.082 0.000 1.055 396 T CA -0.907 60.825 62.100 -0.615 0.000 1.009 396 T CB 2.517 71.188 68.868 -0.328 0.000 1.118 396 T HN 0.837 nan 8.240 nan 0.000 0.497 397 P HA 0.148 nan 4.420 nan 0.000 0.261 397 P C -0.253 176.734 177.300 -0.521 0.000 1.183 397 P CA 0.139 62.328 63.100 -1.517 0.000 0.761 397 P CB 0.396 31.402 31.700 -1.155 0.000 0.785 398 S N 0.000 115.575 115.700 -0.209 0.000 2.498 398 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 398 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 398 S CB 0.000 63.231 63.200 0.051 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517