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 2fyc_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.864 176.870 -0.010 0.000 1.165 131 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 131 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 132 T N -1.001 113.549 114.554 -0.007 0.000 2.949 132 T HA 0.845 5.173 4.350 -0.036 0.000 0.287 132 T C 0.441 175.136 174.700 -0.007 0.000 1.034 132 T CA -0.204 61.892 62.100 -0.007 0.000 1.018 132 T CB 1.689 70.555 68.868 -0.003 0.000 1.135 132 T HN 1.283 nan 8.240 nan 0.000 0.532 133 A N 0.548 123.361 122.820 -0.010 0.000 2.565 133 A HA 0.380 4.678 4.320 -0.036 0.000 0.237 133 A C 0.909 178.491 177.584 -0.002 0.000 1.053 133 A CA -0.625 51.403 52.037 -0.015 0.000 0.755 133 A CB -1.022 17.964 19.000 -0.022 0.000 0.980 133 A HN 1.041 nan 8.150 nan 0.000 0.506 134 c N 4.048 122.649 118.600 0.002 0.000 2.703 134 c HA 0.354 4.902 4.570 -0.036 0.000 0.411 134 c C -1.146 172.960 174.090 0.027 0.000 1.290 134 c CA -0.521 55.822 56.329 0.023 0.000 2.054 134 c CB -0.572 41.964 42.510 0.044 0.000 2.732 134 c HN 0.801 nan 8.230 nan 0.000 0.650 135 P HA 0.048 nan 4.420 nan 0.000 0.272 135 P C 0.700 178.033 177.300 0.056 0.000 1.223 135 P CA 0.159 63.283 63.100 0.040 0.000 0.784 135 P CB 0.512 32.236 31.700 0.040 0.000 0.923 136 E N 0.619 120.853 120.200 0.057 0.000 2.097 136 E HA -0.181 4.147 4.350 -0.036 0.000 0.196 136 E C 0.394 177.049 176.600 0.091 0.000 1.000 136 E CA 1.364 57.810 56.400 0.076 0.000 0.804 136 E CB 0.328 30.070 29.700 0.070 0.000 0.740 136 E HN 0.568 nan 8.360 nan 0.000 0.454 137 E N 0.125 120.372 120.200 0.079 0.000 2.222 137 E HA 0.176 4.504 4.350 -0.036 0.000 0.267 137 E C -1.217 175.417 176.600 0.057 0.000 0.884 137 E CA -0.267 56.181 56.400 0.080 0.000 0.764 137 E CB 1.603 31.360 29.700 0.096 0.000 1.169 137 E HN -0.095 nan 8.360 nan 0.000 0.413 138 S N 4.327 120.049 115.700 0.036 0.000 2.531 138 S HA 0.180 4.629 4.470 -0.036 0.000 0.279 138 S C -1.440 173.164 174.600 0.008 0.000 1.305 138 S CA -1.212 57.001 58.200 0.021 0.000 1.058 138 S CB 0.895 64.098 63.200 0.005 0.000 0.899 138 S HN 0.483 nan 8.310 nan 0.000 0.493 139 P HA 0.017 nan 4.420 nan 0.000 0.233 139 P C 1.001 178.303 177.300 0.002 0.000 1.167 139 P CA 0.633 63.743 63.100 0.017 0.000 0.770 139 P CB 0.019 31.732 31.700 0.023 0.000 0.837 140 L N -1.568 119.650 121.223 -0.009 0.000 2.554 140 L HA 0.048 4.366 4.340 -0.036 0.000 0.226 140 L C 0.880 177.718 176.870 -0.053 0.000 1.137 140 L CA -0.294 54.533 54.840 -0.021 0.000 0.863 140 L CB -0.703 41.348 42.059 -0.014 0.000 0.985 140 L HN -0.063 nan 8.230 nan 0.000 0.451 141 L N 0.650 121.820 121.223 -0.090 0.000 2.514 141 L HA -0.075 4.243 4.340 -0.036 0.000 0.280 141 L C 1.133 177.944 176.870 -0.098 0.000 1.223 141 L CA 0.735 55.470 54.840 -0.175 0.000 0.864 141 L CB 0.996 42.819 42.059 -0.392 0.000 1.118 141 L HN -0.016 nan 8.230 nan 0.000 0.494 142 V N 0.105 119.968 119.914 -0.084 0.000 3.556 142 V HA 0.676 4.774 4.120 -0.036 0.000 0.287 142 V C 0.973 177.095 176.094 0.048 0.000 1.422 142 V CA 0.455 62.748 62.300 -0.012 0.000 1.038 142 V CB -0.286 31.522 31.823 -0.025 0.000 0.850 142 V HN 1.121 nan 8.190 nan 0.000 0.437 143 G N 1.517 110.370 108.800 0.088 0.000 2.512 143 G HA2 -0.183 3.755 3.960 -0.036 0.000 0.240 143 G HA3 -0.183 3.755 3.960 -0.036 0.000 0.240 143 G C -2.496 172.451 174.900 0.079 0.000 1.246 143 G CA -0.188 45.043 45.100 0.219 0.000 0.919 143 G HN 0.620 nan 8.290 nan 0.000 0.577 144 P HA 0.270 nan 4.420 nan 0.000 0.264 144 P C -0.166 177.114 177.300 -0.033 0.000 1.179 144 P CA 0.909 64.000 63.100 -0.015 0.000 0.763 144 P CB 0.244 31.922 31.700 -0.036 0.000 0.806 145 M N 1.924 121.488 119.600 -0.059 0.000 2.550 145 M HA 0.395 4.853 4.480 -0.036 0.000 0.292 145 M C -0.241 176.001 176.300 -0.096 0.000 1.221 145 M CA -1.011 54.247 55.300 -0.071 0.000 0.873 145 M CB 2.562 35.110 32.600 -0.087 0.000 1.727 145 M HN 0.141 nan 8.290 nan 0.000 0.459 146 L N 3.584 124.759 121.223 -0.081 0.000 2.278 146 L HA 0.437 4.755 4.340 -0.036 0.000 0.287 146 L C -1.176 175.590 176.870 -0.173 0.000 1.072 146 L CA -0.478 54.303 54.840 -0.098 0.000 0.819 146 L CB 0.400 42.429 42.059 -0.049 0.000 1.176 146 L HN 0.539 nan 8.230 nan 0.000 0.435 147 I N 5.516 125.901 120.570 -0.309 0.000 2.354 147 I HA 0.329 4.477 4.170 -0.036 0.000 0.286 147 I C -0.113 175.581 176.117 -0.705 0.000 1.007 147 I CA -0.324 60.590 61.300 -0.643 0.000 1.167 147 I CB 1.278 38.865 38.000 -0.688 0.000 1.320 147 I HN 0.611 nan 8.210 nan 0.000 0.458 148 E N 5.528 125.351 120.200 -0.628 0.000 2.340 148 E HA 0.508 4.836 4.350 -0.036 0.000 0.273 148 E C -1.502 174.671 176.600 -0.712 0.000 0.891 148 E CA -0.690 55.296 56.400 -0.689 0.000 0.757 148 E CB 2.020 31.578 29.700 -0.237 0.000 1.231 148 E HN 0.291 nan 8.360 nan 0.000 0.439 149 F N 1.515 121.383 119.950 -0.138 0.000 2.701 149 F HA 0.358 4.863 4.527 -0.037 0.000 0.315 149 F C 0.718 176.456 175.800 -0.103 0.000 1.277 149 F CA -0.461 57.270 58.000 -0.448 0.000 1.180 149 F CB -0.057 38.469 39.000 -0.789 0.000 1.273 149 F HN 0.390 nan 8.300 nan 0.000 0.532 150 N N 0.615 119.389 118.700 0.122 0.000 2.426 150 N HA 0.235 4.953 4.740 -0.036 0.000 0.205 150 N C 0.359 175.982 175.510 0.187 0.000 1.040 150 N CA -0.240 52.890 53.050 0.133 0.000 0.990 150 N CB 0.321 38.849 38.487 0.069 0.000 1.215 150 N HN 0.069 nan 8.380 nan 0.000 0.491 151 I N 3.065 123.729 120.570 0.156 0.000 2.683 151 I HA 0.046 4.194 4.170 -0.036 0.000 0.286 151 I C -2.157 174.035 176.117 0.125 0.000 1.175 151 I CA -1.355 60.004 61.300 0.100 0.000 1.429 151 I CB 0.204 38.222 38.000 0.031 0.000 1.371 151 I HN 0.002 nan 8.210 nan 0.000 0.569 152 P HA 0.115 nan 4.420 nan 0.000 0.272 152 P C -0.748 176.422 177.300 -0.216 0.000 1.223 152 P CA -0.226 62.850 63.100 -0.040 0.000 0.784 152 P CB 0.668 32.350 31.700 -0.029 0.000 0.923 153 V N 2.079 121.764 119.914 -0.382 0.000 2.532 153 V HA 0.283 4.381 4.120 -0.036 0.000 0.295 153 V C 0.113 176.046 176.094 -0.268 0.000 1.041 153 V CA -0.123 61.912 62.300 -0.441 0.000 0.926 153 V CB 1.625 33.096 31.823 -0.586 0.000 0.992 153 V HN 0.545 nan 8.190 nan 0.000 0.457 154 D N 3.446 123.711 120.400 -0.225 0.000 2.454 154 D HA 0.290 4.908 4.640 -0.036 0.000 0.247 154 D C 0.923 177.163 176.300 -0.101 0.000 1.129 154 D CA -0.373 53.546 54.000 -0.135 0.000 0.877 154 D CB 1.633 42.368 40.800 -0.108 0.000 1.082 154 D HN 0.433 nan 8.370 nan 0.000 0.537 155 L N 2.839 124.017 121.223 -0.074 0.000 2.189 155 L HA -0.194 4.124 4.340 -0.036 0.000 0.214 155 L C 2.463 179.318 176.870 -0.025 0.000 1.097 155 L CA 0.906 55.728 54.840 -0.030 0.000 0.764 155 L CB -0.150 41.895 42.059 -0.023 0.000 0.900 155 L HN 0.300 nan 8.230 nan 0.000 0.436 156 K N -0.089 120.289 120.400 -0.037 0.000 2.025 156 K HA -0.130 4.168 4.320 -0.036 0.000 0.207 156 K C 2.060 178.644 176.600 -0.026 0.000 1.049 156 K CA 1.120 57.390 56.287 -0.029 0.000 0.933 156 K CB -0.259 32.224 32.500 -0.029 0.000 0.714 156 K HN 0.153 nan 8.250 nan 0.000 0.438 157 L N 0.904 122.105 121.223 -0.036 0.000 2.046 157 L HA -0.148 4.170 4.340 -0.036 0.000 0.208 157 L C 2.499 179.365 176.870 -0.006 0.000 1.077 157 L CA 1.151 55.974 54.840 -0.029 0.000 0.747 157 L CB -1.361 40.668 42.059 -0.050 0.000 0.896 157 L HN -0.091 nan 8.230 nan 0.000 0.432 158 V N -0.045 119.871 119.914 0.003 0.000 2.324 158 V HA -0.310 3.788 4.120 -0.036 0.000 0.250 158 V C 2.476 178.578 176.094 0.012 0.000 1.060 158 V CA 1.726 64.057 62.300 0.052 0.000 1.042 158 V CB -0.589 31.288 31.823 0.090 0.000 0.650 158 V HN 0.487 nan 8.190 nan 0.000 0.450 159 E N -0.300 119.895 120.200 -0.010 0.000 2.077 159 E HA -0.280 4.048 4.350 -0.036 0.000 0.193 159 E C 2.343 178.926 176.600 -0.028 0.000 0.989 159 E CA 1.426 57.806 56.400 -0.033 0.000 0.800 159 E CB -0.220 29.463 29.700 -0.029 0.000 0.746 159 E HN 0.679 nan 8.360 nan 0.000 0.452 160 Q N 0.622 120.412 119.800 -0.016 0.000 2.096 160 Q HA -0.201 4.117 4.340 -0.036 0.000 0.204 160 Q C 2.002 177.997 176.000 -0.009 0.000 0.982 160 Q CA 1.287 57.083 55.803 -0.012 0.000 0.850 160 Q CB -0.057 28.675 28.738 -0.010 0.000 0.901 160 Q HN 0.348 nan 8.270 nan 0.000 0.422 161 Q N -0.096 119.703 119.800 -0.001 0.000 2.515 161 Q HA 0.005 4.324 4.340 -0.036 0.000 0.212 161 Q C 0.067 176.060 176.000 -0.013 0.000 0.970 161 Q CA 0.344 56.148 55.803 0.003 0.000 0.941 161 Q CB 0.385 29.140 28.738 0.028 0.000 0.998 161 Q HN 0.270 nan 8.270 nan 0.000 0.518 162 N N 0.329 119.012 118.700 -0.028 0.000 2.646 162 N HA 0.101 4.819 4.740 -0.036 0.000 0.303 162 N C -2.187 173.299 175.510 -0.040 0.000 1.921 162 N CA -0.753 52.267 53.050 -0.050 0.000 0.872 162 N CB 1.026 39.451 38.487 -0.104 0.000 1.327 162 N HN 0.094 nan 8.380 nan 0.000 0.492 163 P HA -0.176 nan 4.420 nan 0.000 0.218 163 P C 0.891 178.198 177.300 0.011 0.000 1.146 163 P CA 1.271 64.367 63.100 -0.007 0.000 0.820 163 P CB 0.510 32.210 31.700 0.000 0.000 0.778 164 K N -0.712 119.720 120.400 0.054 0.000 2.418 164 K HA 0.088 4.387 4.320 -0.036 0.000 0.195 164 K C 0.546 177.238 176.600 0.153 0.000 1.035 164 K CA 0.072 56.435 56.287 0.126 0.000 1.003 164 K CB -0.288 32.385 32.500 0.290 0.000 0.793 164 K HN 0.028 nan 8.250 nan 0.000 0.494 165 V N 2.491 122.446 119.914 0.069 0.000 2.555 165 V HA 0.057 4.155 4.120 -0.036 0.000 0.286 165 V C 0.359 176.432 176.094 -0.036 0.000 1.044 165 V CA -0.298 62.011 62.300 0.016 0.000 1.026 165 V CB 0.982 32.714 31.823 -0.151 0.000 0.981 165 V HN 0.158 nan 8.190 nan 0.000 0.480 166 K N 3.538 123.908 120.400 -0.050 0.000 2.090 166 K HA 0.452 4.750 4.320 -0.036 0.000 0.249 166 K C -0.197 176.363 176.600 -0.066 0.000 0.995 166 K CA -0.939 55.307 56.287 -0.067 0.000 0.914 166 K CB 0.942 33.387 32.500 -0.092 0.000 1.057 166 K HN 0.416 nan 8.250 nan 0.000 0.462 167 L N 1.985 123.168 121.223 -0.067 0.000 2.678 167 L HA -0.132 4.186 4.340 -0.036 0.000 0.285 167 L C 0.824 177.648 176.870 -0.078 0.000 1.233 167 L CA 2.140 56.938 54.840 -0.070 0.000 0.920 167 L CB -0.728 41.290 42.059 -0.069 0.000 1.176 167 L HN 1.073 nan 8.230 nan 0.000 0.495 168 G N 2.949 111.697 108.800 -0.086 0.000 2.159 168 G HA2 -0.147 3.791 3.960 -0.036 0.000 0.227 168 G HA3 -0.147 3.791 3.960 -0.036 0.000 0.227 168 G C 0.874 175.733 174.900 -0.068 0.000 0.986 168 G CA 0.113 45.151 45.100 -0.103 0.000 0.651 168 G HN 1.870 nan 8.290 nan 0.000 0.523 169 G N -0.816 107.988 108.800 0.007 0.000 2.298 169 G HA2 -0.165 3.773 3.960 -0.036 0.000 0.287 169 G HA3 -0.165 3.773 3.960 -0.036 0.000 0.287 169 G C 0.137 175.100 174.900 0.105 0.000 1.075 169 G CA 0.803 45.998 45.100 0.158 0.000 0.960 169 G HN 0.803 nan 8.290 nan 0.000 0.502 170 R N -0.814 119.666 120.500 -0.033 0.000 2.460 170 R HA 0.665 4.983 4.340 -0.036 0.000 0.303 170 R C -0.937 175.242 176.300 -0.201 0.000 0.968 170 R CA -0.825 55.192 56.100 -0.139 0.000 0.889 170 R CB 1.735 31.941 30.300 -0.157 0.000 1.123 170 R HN 0.434 nan 8.270 nan 0.000 0.455 171 Y N 0.099 120.062 120.300 -0.561 0.000 2.470 171 Y HA 0.382 4.910 4.550 -0.036 0.000 0.341 171 Y C -1.297 174.390 175.900 -0.355 0.000 1.021 171 Y CA -0.314 57.492 58.100 -0.489 0.000 1.025 171 Y CB 2.301 40.362 38.460 -0.664 0.000 1.266 171 Y HN 0.479 nan 8.280 nan 0.000 0.448 172 T N 7.822 121.780 114.554 -0.993 0.000 2.928 172 T HA 0.368 4.696 4.350 -0.036 0.000 0.296 172 T C -2.918 171.278 174.700 -0.840 0.000 1.000 172 T CA -1.405 60.300 62.100 -0.658 0.000 0.989 172 T CB 1.704 70.354 68.868 -0.364 0.000 1.005 172 T HN 0.389 nan 8.240 nan 0.000 0.442 173 P HA 0.083 nan 4.420 nan 0.000 0.264 173 P C 0.868 178.060 177.300 -0.179 0.000 1.183 173 P CA 0.071 63.040 63.100 -0.218 0.000 0.763 173 P CB 0.365 32.075 31.700 0.017 0.000 0.807 174 M N 0.268 119.799 119.600 -0.114 0.000 2.492 174 M HA 0.087 4.545 4.480 -0.036 0.000 0.255 174 M C 0.523 176.804 176.300 -0.032 0.000 1.139 174 M CA 0.943 56.196 55.300 -0.079 0.000 1.096 174 M CB -0.172 32.391 32.600 -0.062 0.000 1.360 174 M HN 0.029 nan 8.290 nan 0.000 0.480 175 D N 1.802 122.200 120.400 -0.004 0.000 2.103 175 D HA 0.008 4.626 4.640 -0.036 0.000 0.199 175 D C 1.082 177.385 176.300 0.005 0.000 0.978 175 D CA 1.226 55.232 54.000 0.010 0.000 0.829 175 D CB 0.242 41.062 40.800 0.032 0.000 0.981 175 D HN 0.599 nan 8.370 nan 0.000 0.464 176 c N -1.243 117.360 118.600 0.006 0.000 3.318 176 c HA 0.699 5.247 4.570 -0.036 0.000 0.329 176 c C -0.324 173.763 174.090 -0.006 0.000 1.449 176 c CA -1.371 54.960 56.329 0.003 0.000 1.397 176 c CB 0.981 43.501 42.510 0.017 0.000 1.810 176 c HN 0.034 nan 8.230 nan 0.000 0.449 177 I N 2.482 123.046 120.570 -0.010 0.000 2.321 177 I HA 0.362 4.510 4.170 -0.036 0.000 0.291 177 I C 0.373 176.477 176.117 -0.022 0.000 0.998 177 I CA 0.406 61.695 61.300 -0.018 0.000 1.227 177 I CB 1.549 39.534 38.000 -0.025 0.000 1.368 177 I HN 0.810 nan 8.210 nan 0.000 0.466 178 S N 8.008 123.702 115.700 -0.010 0.000 2.525 178 S HA 0.418 4.866 4.470 -0.036 0.000 0.278 178 S C -1.200 173.343 174.600 -0.094 0.000 1.234 178 S CA -1.292 56.893 58.200 -0.025 0.000 1.058 178 S CB 1.114 64.358 63.200 0.073 0.000 0.983 178 S HN 0.515 nan 8.310 nan 0.000 0.495 179 P HA 0.107 nan 4.420 nan 0.000 0.251 179 P C -0.577 176.553 177.300 -0.284 0.000 1.223 179 P CA 0.194 63.118 63.100 -0.292 0.000 0.796 179 P CB 0.019 31.494 31.700 -0.375 0.000 1.068 180 H N 1.464 120.558 119.070 0.040 0.000 2.741 180 H HA 0.317 4.851 4.556 -0.036 0.000 0.282 180 H C 0.086 175.485 175.328 0.119 0.000 1.122 180 H CA -0.278 55.803 56.048 0.055 0.000 1.293 180 H CB 0.565 30.353 29.762 0.044 0.000 1.415 180 H HN 0.085 nan 8.280 nan 0.000 0.472 181 K N 3.280 123.808 120.400 0.212 0.000 2.296 181 K HA 0.323 4.621 4.320 -0.036 0.000 0.257 181 K C -0.520 176.283 176.600 0.337 0.000 1.088 181 K CA -0.429 56.035 56.287 0.294 0.000 0.980 181 K CB 1.172 33.768 32.500 0.160 0.000 1.430 181 K HN 0.204 nan 8.250 nan 0.000 0.441 182 V N 2.139 122.262 119.914 0.348 0.000 2.394 182 V HA 0.429 4.527 4.120 -0.036 0.000 0.282 182 V C 0.049 176.113 176.094 -0.050 0.000 1.031 182 V CA -1.016 61.352 62.300 0.113 0.000 0.881 182 V CB 1.355 33.264 31.823 0.143 0.000 0.982 182 V HN 0.718 nan 8.190 nan 0.000 0.451 183 A N 6.576 129.005 122.820 -0.653 0.000 2.249 183 A HA 0.772 5.071 4.320 -0.036 0.000 0.314 183 A C -0.396 177.005 177.584 -0.306 0.000 1.290 183 A CA -0.430 51.123 52.037 -0.806 0.000 0.893 183 A CB 0.145 18.266 19.000 -1.465 0.000 1.165 183 A HN 0.810 nan 8.150 nan 0.000 0.530 184 I N 4.375 124.945 120.570 0.000 0.000 2.304 184 I HA 0.226 4.374 4.170 -0.036 0.000 0.291 184 I C -0.614 175.536 176.117 0.055 0.000 1.018 184 I CA -0.432 60.895 61.300 0.045 0.000 1.260 184 I CB 0.950 39.074 38.000 0.207 0.000 1.390 184 I HN 0.409 nan 8.210 nan 0.000 0.475 185 I N 7.904 128.455 120.570 -0.032 0.000 2.321 185 I HA 0.407 4.555 4.170 -0.036 0.000 0.291 185 I C 0.049 176.212 176.117 0.076 0.000 0.998 185 I CA -0.493 60.839 61.300 0.052 0.000 1.227 185 I CB 1.163 39.216 38.000 0.088 0.000 1.368 185 I HN 0.417 nan 8.210 nan 0.000 0.466 186 I N 8.445 129.024 120.570 0.015 0.000 2.382 186 I HA 0.313 4.461 4.170 -0.036 0.000 0.286 186 I C -2.253 173.933 176.117 0.115 0.000 1.002 186 I CA -1.875 59.412 61.300 -0.022 0.000 1.135 186 I CB 2.299 40.126 38.000 -0.289 0.000 1.288 186 I HN 0.273 nan 8.210 nan 0.000 0.448 187 P HA 0.233 nan 4.420 nan 0.000 0.275 187 P C -1.143 176.429 177.300 0.454 0.000 1.227 187 P CA 0.028 63.309 63.100 0.302 0.000 0.781 187 P CB 1.167 33.061 31.700 0.322 0.000 0.906 188 F N 2.281 122.421 119.950 0.316 0.000 2.665 188 F HA 0.608 5.113 4.527 -0.036 0.000 0.308 188 F C -1.320 174.665 175.800 0.307 0.000 1.112 188 F CA -0.784 57.352 58.000 0.227 0.000 0.972 188 F CB 2.156 41.194 39.000 0.063 0.000 1.295 188 F HN 0.331 nan 8.300 nan 0.000 0.440 189 R N 4.777 124.916 120.500 -0.602 0.000 2.937 189 R HA 0.195 4.513 4.340 -0.036 0.000 0.273 189 R C -1.047 174.818 176.300 -0.726 0.000 1.176 189 R CA -0.342 55.526 56.100 -0.385 0.000 1.132 189 R CB 0.993 31.358 30.300 0.108 0.000 1.270 189 R HN 0.920 nan 8.270 nan 0.000 0.425 190 N N 2.308 120.628 118.700 -0.633 0.000 2.727 190 N HA -0.176 4.542 4.740 -0.036 0.000 0.249 190 N C -0.963 174.221 175.510 -0.543 0.000 1.048 190 N CA 0.922 53.725 53.050 -0.413 0.000 0.714 190 N CB -0.087 38.264 38.487 -0.227 0.000 0.959 190 N HN 0.638 nan 8.380 nan 0.000 0.544 191 R N 0.169 120.149 120.500 -0.866 0.000 2.727 191 R HA 0.158 4.477 4.340 -0.036 0.000 0.410 191 R C 1.041 177.336 176.300 -0.008 0.000 1.101 191 R CA -0.315 55.471 56.100 -0.523 0.000 1.045 191 R CB 0.436 30.425 30.300 -0.518 0.000 1.380 191 R HN 0.365 nan 8.270 nan 0.000 0.587 192 Q N 1.084 120.969 119.800 0.141 0.000 2.135 192 Q HA -0.128 4.190 4.340 -0.036 0.000 0.204 192 Q C 1.415 177.479 176.000 0.107 0.000 0.981 192 Q CA 1.736 57.688 55.803 0.249 0.000 0.856 192 Q CB 0.296 29.141 28.738 0.177 0.000 0.902 192 Q HN 0.123 nan 8.270 nan 0.000 0.425 193 E N -0.705 119.503 120.200 0.013 0.000 2.110 193 E HA -0.174 4.154 4.350 -0.036 0.000 0.193 193 E C 1.915 178.638 176.600 0.205 0.000 0.988 193 E CA 1.094 57.520 56.400 0.042 0.000 0.804 193 E CB -0.219 29.483 29.700 0.004 0.000 0.745 193 E HN 0.545 nan 8.360 nan 0.000 0.458 194 H N 0.451 119.584 119.070 0.104 0.000 2.357 194 H HA -0.003 4.531 4.556 -0.036 0.000 0.301 194 H C 2.247 177.709 175.328 0.224 0.000 1.082 194 H CA 0.501 56.631 56.048 0.137 0.000 1.342 194 H CB -0.538 29.229 29.762 0.008 0.000 1.389 194 H HN 0.095 nan 8.280 nan 0.000 0.511 195 L N 0.744 122.151 121.223 0.307 0.000 2.042 195 L HA -0.232 4.086 4.340 -0.036 0.000 0.210 195 L C 2.147 179.154 176.870 0.228 0.000 1.076 195 L CA 1.514 56.477 54.840 0.205 0.000 0.749 195 L CB -0.183 41.879 42.059 0.003 0.000 0.893 195 L HN 0.269 nan 8.230 nan 0.000 0.432 196 K N -0.855 119.629 120.400 0.140 0.000 2.020 196 K HA -0.251 4.047 4.320 -0.036 0.000 0.212 196 K C 1.970 178.650 176.600 0.133 0.000 1.050 196 K CA 1.995 58.314 56.287 0.055 0.000 0.929 196 K CB -0.455 31.973 32.500 -0.120 0.000 0.714 196 K HN 0.314 nan 8.250 nan 0.000 0.443 197 Y N -0.791 119.683 120.300 0.290 0.000 2.242 197 Y HA -0.255 4.273 4.550 -0.036 0.000 0.291 197 Y C 2.385 178.566 175.900 0.468 0.000 1.137 197 Y CA 0.987 59.337 58.100 0.417 0.000 1.181 197 Y CB -0.238 38.493 38.460 0.451 0.000 0.989 197 Y HN 0.255 nan 8.280 nan 0.000 0.527 198 W N 0.714 122.235 121.300 0.369 0.000 2.333 198 W HA -0.253 4.385 4.660 -0.037 0.000 0.316 198 W C 1.815 178.438 176.519 0.172 0.000 1.215 198 W CA 1.999 59.489 57.345 0.242 0.000 1.278 198 W CB -0.481 29.059 29.460 0.134 0.000 1.154 198 W HN -0.040 nan 8.180 nan 0.000 0.486 199 L N -0.770 120.757 121.223 0.508 0.000 2.046 199 L HA -0.254 4.064 4.340 -0.036 0.000 0.208 199 L C 2.457 179.465 176.870 0.231 0.000 1.077 199 L CA 1.618 56.689 54.840 0.385 0.000 0.747 199 L CB -1.507 40.822 42.059 0.449 0.000 0.896 199 L HN 0.090 nan 8.230 nan 0.000 0.432 200 Y N -0.056 120.283 120.300 0.066 0.000 2.151 200 Y HA -0.329 4.199 4.550 -0.037 0.000 0.284 200 Y C 2.250 178.025 175.900 -0.208 0.000 1.166 200 Y CA 1.500 59.540 58.100 -0.100 0.000 1.163 200 Y CB -0.576 37.758 38.460 -0.210 0.000 0.974 200 Y HN 0.086 nan 8.280 nan 0.000 0.511 201 Y N -1.632 118.523 120.300 -0.242 0.000 2.262 201 Y HA -0.102 4.427 4.550 -0.036 0.000 0.295 201 Y C 2.378 177.998 175.900 -0.466 0.000 1.121 201 Y CA 0.433 58.270 58.100 -0.438 0.000 1.144 201 Y CB -0.233 38.056 38.460 -0.285 0.000 1.043 201 Y HN 0.037 nan 8.280 nan 0.000 0.528 202 L N -0.376 120.558 121.223 -0.482 0.000 2.093 202 L HA -0.229 4.090 4.340 -0.036 0.000 0.208 202 L C 2.254 178.789 176.870 -0.558 0.000 1.085 202 L CA 1.834 56.211 54.840 -0.771 0.000 0.755 202 L CB -1.353 39.757 42.059 -1.582 0.000 0.904 202 L HN 0.407 nan 8.230 nan 0.000 0.435 203 H N -0.126 118.761 119.070 -0.305 0.000 2.319 203 H HA -0.105 4.429 4.556 -0.036 0.000 0.299 203 H C -0.273 174.935 175.328 -0.200 0.000 1.092 203 H CA 1.740 57.694 56.048 -0.155 0.000 1.302 203 H CB -1.316 28.445 29.762 -0.002 0.000 1.373 203 H HN 0.250 nan 8.280 nan 0.000 0.497 204 P HA -0.108 nan 4.420 nan 0.000 0.216 204 P C 1.829 179.020 177.300 -0.183 0.000 1.153 204 P CA 1.101 64.119 63.100 -0.136 0.000 0.848 204 P CB -0.112 31.491 31.700 -0.162 0.000 0.787 205 I N -1.347 119.075 120.570 -0.247 0.000 2.163 205 I HA -0.245 3.903 4.170 -0.036 0.000 0.243 205 I C 2.165 178.109 176.117 -0.290 0.000 1.085 205 I CA 1.484 62.617 61.300 -0.278 0.000 1.347 205 I CB -0.712 37.065 38.000 -0.371 0.000 1.044 205 I HN -0.105 nan 8.210 nan 0.000 0.408 206 L N -0.152 120.839 121.223 -0.387 0.000 2.141 206 L HA -0.208 4.110 4.340 -0.036 0.000 0.209 206 L C 2.560 179.343 176.870 -0.144 0.000 1.094 206 L CA 1.235 55.832 54.840 -0.405 0.000 0.763 206 L CB -0.609 40.880 42.059 -0.951 0.000 0.908 206 L HN 0.306 nan 8.230 nan 0.000 0.437 207 Q N -0.319 119.382 119.800 -0.164 0.000 2.123 207 Q HA -0.164 4.154 4.340 -0.036 0.000 0.199 207 Q C 2.340 178.286 176.000 -0.091 0.000 0.966 207 Q CA 1.075 56.710 55.803 -0.280 0.000 0.845 207 Q CB -0.045 28.385 28.738 -0.514 0.000 0.907 207 Q HN 0.347 nan 8.270 nan 0.000 0.439 208 R N 0.675 121.114 120.500 -0.102 0.000 2.120 208 R HA -0.114 4.204 4.340 -0.036 0.000 0.234 208 R C 1.746 178.024 176.300 -0.036 0.000 1.123 208 R CA 1.138 57.198 56.100 -0.065 0.000 0.975 208 R CB 0.161 30.402 30.300 -0.098 0.000 0.866 208 R HN 0.278 nan 8.270 nan 0.000 0.446 209 Q N 0.153 119.929 119.800 -0.039 0.000 2.482 209 Q HA -0.037 4.281 4.340 -0.036 0.000 0.209 209 Q C -0.390 175.665 176.000 0.091 0.000 0.961 209 Q CA 0.214 56.018 55.803 0.002 0.000 0.945 209 Q CB 0.457 29.181 28.738 -0.023 0.000 1.012 209 Q HN 0.270 nan 8.270 nan 0.000 0.515 210 Q N 0.066 119.949 119.800 0.139 0.000 2.468 210 Q HA -0.201 4.117 4.340 -0.036 0.000 0.289 210 Q C -0.946 175.224 176.000 0.283 0.000 1.299 210 Q CA 0.346 56.283 55.803 0.224 0.000 0.838 210 Q CB -2.002 26.829 28.738 0.155 0.000 1.195 210 Q HN 0.426 nan 8.270 nan 0.000 0.456 211 L N 0.243 121.683 121.223 0.362 0.000 2.334 211 L HA 0.375 4.693 4.340 -0.036 0.000 0.277 211 L C 0.555 177.728 176.870 0.504 0.000 1.075 211 L CA -0.726 54.364 54.840 0.415 0.000 0.804 211 L CB 0.808 43.092 42.059 0.374 0.000 1.174 211 L HN -0.021 nan 8.230 nan 0.000 0.438 212 D N 2.526 123.135 120.400 0.348 0.000 2.468 212 D HA 0.220 4.838 4.640 -0.036 0.000 0.218 212 D C -0.898 175.588 176.300 0.311 0.000 1.155 212 D CA -0.105 54.020 54.000 0.207 0.000 0.924 212 D CB 0.025 40.918 40.800 0.155 0.000 1.029 212 D HN 0.295 nan 8.370 nan 0.000 0.515 213 Y N 0.601 121.054 120.300 0.257 0.000 2.630 213 Y HA 0.870 5.398 4.550 -0.036 0.000 0.337 213 Y C -0.170 175.898 175.900 0.280 0.000 1.051 213 Y CA -1.513 56.756 58.100 0.281 0.000 1.121 213 Y CB 1.311 39.908 38.460 0.229 0.000 1.299 213 Y HN 0.170 nan 8.280 nan 0.000 0.498 214 G N 1.790 110.906 108.800 0.526 0.000 2.701 214 G HA2 0.588 4.526 3.960 -0.036 0.000 0.300 214 G HA3 0.588 4.526 3.960 -0.036 0.000 0.300 214 G C -1.944 173.152 174.900 0.326 0.000 1.410 214 G CA -0.877 44.443 45.100 0.366 0.000 1.014 214 G HN 0.524 nan 8.290 nan 0.000 0.509 215 I N 1.510 122.170 120.570 0.150 0.000 2.353 215 I HA 0.400 4.548 4.170 -0.036 0.000 0.293 215 I C -0.989 175.012 176.117 -0.193 0.000 0.992 215 I CA -1.309 60.064 61.300 0.122 0.000 1.268 215 I CB 0.857 39.007 38.000 0.250 0.000 1.387 215 I HN 0.370 nan 8.210 nan 0.000 0.478 216 Y N 4.698 125.019 120.300 0.035 0.000 2.338 216 Y HA 0.442 4.970 4.550 -0.037 0.000 0.333 216 Y C -0.054 175.819 175.900 -0.045 0.000 0.968 216 Y CA -0.866 57.250 58.100 0.027 0.000 1.123 216 Y CB 2.031 40.498 38.460 0.011 0.000 1.165 216 Y HN 0.179 nan 8.280 nan 0.000 0.452 217 V N 5.732 125.683 119.914 0.062 0.000 2.328 217 V HA 0.323 4.421 4.120 -0.036 0.000 0.278 217 V C -0.294 175.818 176.094 0.030 0.000 1.021 217 V CA -0.674 61.577 62.300 -0.082 0.000 0.838 217 V CB 0.814 32.414 31.823 -0.371 0.000 0.999 217 V HN 0.500 nan 8.190 nan 0.000 0.447 218 I N 4.350 124.976 120.570 0.093 0.000 2.291 218 I HA 0.296 4.444 4.170 -0.036 0.000 0.290 218 I C 0.233 176.459 176.117 0.181 0.000 1.050 218 I CA -0.278 61.090 61.300 0.112 0.000 1.245 218 I CB 0.516 38.561 38.000 0.074 0.000 1.405 218 I HN 0.568 nan 8.210 nan 0.000 0.478 219 N N 5.676 124.493 118.700 0.194 0.000 2.419 219 N HA 0.083 4.801 4.740 -0.036 0.000 0.264 219 N C -0.274 175.376 175.510 0.232 0.000 1.031 219 N CA -0.224 53.024 53.050 0.330 0.000 0.951 219 N CB 1.028 39.706 38.487 0.318 0.000 1.101 219 N HN 0.529 nan 8.380 nan 0.000 0.488 220 Q N 3.047 122.990 119.800 0.238 0.000 2.323 220 Q HA 0.428 4.746 4.340 -0.036 0.000 0.257 220 Q C -0.541 175.566 176.000 0.179 0.000 1.022 220 Q CA -0.749 55.145 55.803 0.153 0.000 0.919 220 Q CB 0.548 29.337 28.738 0.084 0.000 1.220 220 Q HN 0.748 nan 8.270 nan 0.000 0.427 221 A N 3.436 126.348 122.820 0.152 0.000 2.346 221 A HA 0.695 4.994 4.320 -0.036 0.000 0.252 221 A C 0.643 178.306 177.584 0.132 0.000 1.089 221 A CA 0.567 52.688 52.037 0.140 0.000 0.797 221 A CB -0.024 19.051 19.000 0.124 0.000 1.047 221 A HN 1.163 nan 8.150 nan 0.000 0.494 222 G N -0.167 108.701 108.800 0.114 0.000 2.725 222 G HA2 -0.031 3.907 3.960 -0.036 0.000 0.220 222 G HA3 -0.031 3.907 3.960 -0.036 0.000 0.220 222 G C -0.244 174.721 174.900 0.108 0.000 1.357 222 G CA 0.173 45.334 45.100 0.102 0.000 0.866 222 G HN 0.860 nan 8.290 nan 0.000 0.548 223 E N -0.010 120.248 120.200 0.097 0.000 3.191 223 E HA 0.330 4.658 4.350 -0.036 0.000 0.192 223 E C 0.574 177.236 176.600 0.103 0.000 0.972 223 E CA 0.294 56.752 56.400 0.098 0.000 1.266 223 E CB 0.577 30.319 29.700 0.069 0.000 1.076 223 E HN 0.499 nan 8.360 nan 0.000 0.462 224 S N 0.657 116.430 115.700 0.122 0.000 2.652 224 S HA 0.335 4.783 4.470 -0.036 0.000 0.267 224 S C 0.774 175.495 174.600 0.202 0.000 1.201 224 S CA -0.617 57.653 58.200 0.117 0.000 0.996 224 S CB 0.595 63.849 63.200 0.089 0.000 1.054 224 S HN 0.172 nan 8.310 nan 0.000 0.561 225 M N 1.585 121.322 119.600 0.228 0.000 2.250 225 M HA 0.163 4.621 4.480 -0.036 0.000 0.337 225 M C -0.242 176.337 176.300 0.466 0.000 1.161 225 M CA -0.095 55.409 55.300 0.339 0.000 1.088 225 M CB -0.849 31.974 32.600 0.372 0.000 1.639 225 M HN 0.569 nan 8.290 nan 0.000 0.447 226 F N 3.795 123.885 119.950 0.233 0.000 2.518 226 F HA 0.104 4.609 4.527 -0.037 0.000 0.359 226 F C 0.715 176.587 175.800 0.120 0.000 1.118 226 F CA 0.326 58.426 58.000 0.167 0.000 1.287 226 F CB 0.339 39.410 39.000 0.118 0.000 1.132 226 F HN 0.526 nan 8.300 nan 0.000 0.587 227 N N 5.669 124.061 118.700 -0.514 0.000 2.762 227 N HA 0.141 4.859 4.740 -0.036 0.000 0.252 227 N C 0.882 176.011 175.510 -0.636 0.000 1.269 227 N CA -0.297 52.422 53.050 -0.552 0.000 0.799 227 N CB 0.381 38.342 38.487 -0.877 0.000 1.173 227 N HN 0.866 nan 8.380 nan 0.000 0.516 228 R N 2.026 122.291 120.500 -0.391 0.000 2.094 228 R HA -0.158 4.160 4.340 -0.036 0.000 0.239 228 R C 1.494 177.699 176.300 -0.158 0.000 1.137 228 R CA 2.174 58.163 56.100 -0.184 0.000 0.943 228 R CB -0.106 30.267 30.300 0.122 0.000 0.850 228 R HN 0.450 nan 8.270 nan 0.000 0.433 229 A N 1.012 123.727 122.820 -0.174 0.000 1.933 229 A HA -0.193 4.105 4.320 -0.036 0.000 0.218 229 A C 2.125 179.674 177.584 -0.058 0.000 1.175 229 A CA 1.658 53.627 52.037 -0.112 0.000 0.628 229 A CB -0.469 18.419 19.000 -0.186 0.000 0.814 229 A HN 0.432 nan 8.150 nan 0.000 0.444 230 K N -0.366 119.921 120.400 -0.189 0.000 2.097 230 K HA -0.018 4.280 4.320 -0.036 0.000 0.205 230 K C 1.799 178.310 176.600 -0.148 0.000 1.050 230 K CA 1.113 57.294 56.287 -0.177 0.000 0.938 230 K CB -0.260 32.059 32.500 -0.302 0.000 0.718 230 K HN 0.504 nan 8.250 nan 0.000 0.442 231 L N 0.813 121.928 121.223 -0.181 0.000 2.093 231 L HA -0.157 4.161 4.340 -0.036 0.000 0.208 231 L C 2.249 179.110 176.870 -0.015 0.000 1.085 231 L CA 0.790 55.548 54.840 -0.136 0.000 0.755 231 L CB -0.330 41.625 42.059 -0.173 0.000 0.904 231 L HN 0.207 nan 8.230 nan 0.000 0.435 232 L N -0.384 120.881 121.223 0.071 0.000 2.083 232 L HA -0.201 4.117 4.340 -0.036 0.000 0.209 232 L C 2.315 179.292 176.870 0.178 0.000 1.083 232 L CA 0.944 55.927 54.840 0.238 0.000 0.752 232 L CB -0.660 41.583 42.059 0.307 0.000 0.899 232 L HN 0.352 nan 8.230 nan 0.000 0.433 233 N N -0.144 118.602 118.700 0.076 0.000 2.120 233 N HA -0.133 4.585 4.740 -0.036 0.000 0.188 233 N C 1.917 177.442 175.510 0.025 0.000 1.024 233 N CA 1.032 54.121 53.050 0.065 0.000 0.852 233 N CB -0.408 38.096 38.487 0.030 0.000 1.003 233 N HN 0.067 nan 8.380 nan 0.000 0.424 234 V N 0.827 120.658 119.914 -0.138 0.000 2.332 234 V HA -0.184 3.914 4.120 -0.036 0.000 0.248 234 V C 2.371 178.366 176.094 -0.164 0.000 1.055 234 V CA 2.091 64.163 62.300 -0.380 0.000 1.038 234 V CB -1.191 30.272 31.823 -0.599 0.000 0.651 234 V HN 0.363 nan 8.190 nan 0.000 0.450 235 G N -1.014 107.756 108.800 -0.051 0.000 2.440 235 G HA2 -0.332 3.606 3.960 -0.036 0.000 0.218 235 G HA3 -0.332 3.606 3.960 -0.036 0.000 0.218 235 G C 1.542 176.382 174.900 -0.099 0.000 1.154 235 G CA 1.058 46.138 45.100 -0.033 0.000 0.767 235 G HN 0.496 nan 8.290 nan 0.000 0.552 236 F N 1.497 121.309 119.950 -0.230 0.000 2.069 236 F HA -0.028 4.478 4.527 -0.035 0.000 0.298 236 F C 2.688 178.307 175.800 -0.301 0.000 1.113 236 F CA 2.106 59.800 58.000 -0.511 0.000 1.214 236 F CB -0.145 38.306 39.000 -0.916 0.000 0.978 236 F HN 0.017 nan 8.300 nan 0.000 0.474 237 K N -0.151 120.177 120.400 -0.121 0.000 2.057 237 K HA -0.154 4.144 4.320 -0.036 0.000 0.206 237 K C 2.030 178.577 176.600 -0.089 0.000 1.050 237 K CA 1.493 57.720 56.287 -0.101 0.000 0.935 237 K CB -0.253 32.346 32.500 0.165 0.000 0.715 237 K HN 0.282 nan 8.250 nan 0.000 0.439 238 E N 0.551 120.721 120.200 -0.049 0.000 2.077 238 E HA -0.150 4.179 4.350 -0.036 0.000 0.193 238 E C 1.998 178.534 176.600 -0.107 0.000 0.989 238 E CA 1.061 57.453 56.400 -0.013 0.000 0.800 238 E CB -0.195 29.523 29.700 0.030 0.000 0.746 238 E HN 0.281 nan 8.360 nan 0.000 0.452 239 A N 1.167 123.779 122.820 -0.346 0.000 1.933 239 A HA -0.150 4.148 4.320 -0.036 0.000 0.218 239 A C 2.104 179.714 177.584 0.042 0.000 1.175 239 A CA 0.950 52.676 52.037 -0.519 0.000 0.628 239 A CB -0.399 18.058 19.000 -0.906 0.000 0.814 239 A HN 0.148 nan 8.150 nan 0.000 0.444 240 L N -0.193 121.012 121.223 -0.031 0.000 2.362 240 L HA -0.074 4.244 4.340 -0.036 0.000 0.219 240 L C 2.099 178.994 176.870 0.042 0.000 1.134 240 L CA 1.569 56.424 54.840 0.025 0.000 0.807 240 L CB -0.790 41.161 42.059 -0.179 0.000 0.927 240 L HN 0.405 nan 8.230 nan 0.000 0.447 241 K N -0.756 119.674 120.400 0.050 0.000 2.155 241 K HA -0.110 4.188 4.320 -0.036 0.000 0.203 241 K C 1.432 178.093 176.600 0.102 0.000 1.052 241 K CA 1.143 57.470 56.287 0.066 0.000 0.948 241 K CB 0.043 32.588 32.500 0.075 0.000 0.728 241 K HN 0.256 nan 8.250 nan 0.000 0.448 242 D N -1.066 119.439 120.400 0.174 0.000 2.194 242 D HA -0.034 4.584 4.640 -0.036 0.000 0.204 242 D C -0.066 176.342 176.300 0.180 0.000 0.964 242 D CA 1.068 55.191 54.000 0.205 0.000 0.846 242 D CB 0.218 41.234 40.800 0.359 0.000 0.962 242 D HN 0.032 nan 8.370 nan 0.000 0.490 243 Y N -0.559 119.675 120.300 -0.109 0.000 2.677 243 Y HA 0.175 4.703 4.550 -0.037 0.000 0.334 243 Y C -1.308 174.378 175.900 -0.355 0.000 1.196 243 Y CA -1.322 56.559 58.100 -0.364 0.000 1.059 243 Y CB 1.386 39.370 38.460 -0.793 0.000 1.315 243 Y HN -0.378 nan 8.280 nan 0.000 0.455 244 D N 1.961 121.876 120.400 -0.810 0.000 2.977 244 D HA 0.083 4.701 4.640 -0.036 0.000 0.241 244 D C -0.791 175.208 176.300 -0.502 0.000 1.206 244 D CA 0.404 54.053 54.000 -0.585 0.000 0.902 244 D CB -1.149 39.291 40.800 -0.600 0.000 1.131 244 D HN 0.357 nan 8.370 nan 0.000 0.447 245 Y N 0.659 120.839 120.300 -0.199 0.000 2.702 245 Y HA -0.043 4.486 4.550 -0.036 0.000 0.336 245 Y C 1.795 177.586 175.900 -0.182 0.000 1.235 245 Y CA -0.050 57.927 58.100 -0.205 0.000 1.492 245 Y CB 0.450 38.659 38.460 -0.417 0.000 1.308 245 Y HN 0.187 nan 8.280 nan 0.000 0.589 246 N N 0.336 119.044 118.700 0.013 0.000 2.159 246 N HA 0.126 4.844 4.740 -0.036 0.000 0.217 246 N C -1.004 174.559 175.510 0.088 0.000 1.223 246 N CA -0.211 52.891 53.050 0.088 0.000 0.896 246 N CB 0.482 39.011 38.487 0.070 0.000 1.064 246 N HN 0.388 nan 8.380 nan 0.000 0.518 247 c N 0.372 118.877 118.600 -0.158 0.000 2.686 247 c HA 0.737 5.285 4.570 -0.036 0.000 0.318 247 c C -1.984 171.765 174.090 -0.568 0.000 1.160 247 c CA -0.980 55.281 56.329 -0.114 0.000 1.396 247 c CB -0.251 42.261 42.510 0.004 0.000 1.924 247 c HN 0.254 nan 8.230 nan 0.000 0.471 248 F N 4.829 124.744 119.950 -0.059 0.000 2.499 248 F HA 0.565 5.070 4.527 -0.037 0.000 0.333 248 F C 0.123 175.628 175.800 -0.492 0.000 1.138 248 F CA -0.668 57.114 58.000 -0.363 0.000 0.945 248 F CB 1.893 40.619 39.000 -0.457 0.000 1.181 248 F HN 0.336 nan 8.300 nan 0.000 0.435 249 V N 4.349 124.037 119.914 -0.377 0.000 2.427 249 V HA 0.387 4.485 4.120 -0.036 0.000 0.286 249 V C -0.609 175.242 176.094 -0.405 0.000 1.034 249 V CA -0.777 61.375 62.300 -0.247 0.000 0.893 249 V CB 1.293 33.076 31.823 -0.067 0.000 0.982 249 V HN 0.464 nan 8.190 nan 0.000 0.452 250 F N 2.998 123.031 119.950 0.138 0.000 2.426 250 F HA 0.639 5.144 4.527 -0.036 0.000 0.348 250 F C 0.392 176.236 175.800 0.073 0.000 1.124 250 F CA -0.238 57.847 58.000 0.142 0.000 1.008 250 F CB 1.990 41.123 39.000 0.222 0.000 1.139 250 F HN 0.425 nan 8.300 nan 0.000 0.452 251 S N 2.179 118.010 115.700 0.219 0.000 2.547 251 S HA 0.422 4.870 4.470 -0.036 0.000 0.281 251 S C -1.112 173.574 174.600 0.142 0.000 1.118 251 S CA -0.896 57.421 58.200 0.195 0.000 0.947 251 S CB 0.922 64.319 63.200 0.329 0.000 1.053 251 S HN 0.501 nan 8.310 nan 0.000 0.482 252 D N 2.373 122.872 120.400 0.166 0.000 2.399 252 D HA 0.053 4.671 4.640 -0.036 0.000 0.241 252 D C 1.231 177.602 176.300 0.118 0.000 1.133 252 D CA -0.031 54.059 54.000 0.149 0.000 0.890 252 D CB 1.253 42.163 40.800 0.183 0.000 1.201 252 D HN 0.276 nan 8.370 nan 0.000 0.432 253 V N 1.447 121.394 119.914 0.055 0.000 3.141 253 V HA -0.166 3.932 4.120 -0.036 0.000 0.265 253 V C 0.623 176.816 176.094 0.165 0.000 1.126 253 V CA 1.541 63.837 62.300 -0.008 0.000 1.141 253 V CB -0.336 31.536 31.823 0.081 0.000 0.743 253 V HN 0.531 nan 8.190 nan 0.000 0.492 254 D N -1.129 119.340 120.400 0.115 0.000 2.462 254 D HA 0.180 4.798 4.640 -0.036 0.000 0.221 254 D C 0.021 176.366 176.300 0.075 0.000 1.173 254 D CA -0.065 53.890 54.000 -0.076 0.000 0.831 254 D CB -0.200 40.372 40.800 -0.379 0.000 1.001 254 D HN 0.390 nan 8.370 nan 0.000 0.499 255 L N 0.834 122.221 121.223 0.273 0.000 2.333 255 L HA 0.483 4.801 4.340 -0.036 0.000 0.280 255 L C -0.717 176.312 176.870 0.264 0.000 1.004 255 L CA -0.939 54.059 54.840 0.264 0.000 0.820 255 L CB 2.087 44.306 42.059 0.265 0.000 1.247 255 L HN -0.078 nan 8.230 nan 0.000 0.416 256 I N 4.706 125.369 120.570 0.155 0.000 2.436 256 I HA 0.402 4.550 4.170 -0.036 0.000 0.289 256 I C -2.262 173.854 176.117 -0.002 0.000 1.010 256 I CA -2.264 59.043 61.300 0.011 0.000 1.098 256 I CB 1.997 39.975 38.000 -0.037 0.000 1.266 256 I HN 0.300 nan 8.210 nan 0.000 0.434 257 P HA 0.289 nan 4.420 nan 0.000 0.275 257 P C -0.009 177.249 177.300 -0.070 0.000 1.228 257 P CA -0.390 62.717 63.100 0.012 0.000 0.786 257 P CB 1.259 32.996 31.700 0.061 0.000 0.927 258 M N 0.622 120.208 119.600 -0.024 0.000 2.428 258 M HA 0.129 4.588 4.480 -0.036 0.000 0.239 258 M C 0.613 176.884 176.300 -0.049 0.000 1.121 258 M CA 0.457 55.721 55.300 -0.061 0.000 1.019 258 M CB -0.053 32.532 32.600 -0.025 0.000 1.485 258 M HN 0.311 nan 8.290 nan 0.000 0.484 259 N N 0.770 119.460 118.700 -0.018 0.000 2.454 259 N HA 0.055 4.773 4.740 -0.036 0.000 0.291 259 N C -0.833 174.687 175.510 0.016 0.000 1.079 259 N CA -0.143 52.918 53.050 0.018 0.000 0.893 259 N CB 1.360 39.879 38.487 0.053 0.000 1.512 259 N HN 0.057 nan 8.380 nan 0.000 0.497 260 D N 1.587 121.968 120.400 -0.031 0.000 2.378 260 D HA -0.067 4.551 4.640 -0.036 0.000 0.227 260 D C 0.598 176.827 176.300 -0.118 0.000 1.012 260 D CA 0.846 54.784 54.000 -0.103 0.000 0.905 260 D CB -0.193 40.511 40.800 -0.160 0.000 0.895 260 D HN 0.577 nan 8.370 nan 0.000 0.532 261 H N -0.570 118.505 119.070 0.007 0.000 2.548 261 H HA 0.113 4.648 4.556 -0.037 0.000 0.268 261 H C 0.362 175.726 175.328 0.061 0.000 0.975 261 H CA 0.370 56.438 56.048 0.032 0.000 1.195 261 H CB -0.003 29.770 29.762 0.020 0.000 1.397 261 H HN -0.011 nan 8.280 nan 0.000 0.572 262 N N 1.601 120.391 118.700 0.149 0.000 2.739 262 N HA -0.030 4.688 4.740 -0.036 0.000 0.266 262 N C -0.886 174.756 175.510 0.220 0.000 1.168 262 N CA -0.023 53.118 53.050 0.152 0.000 1.055 262 N CB -0.131 38.440 38.487 0.139 0.000 1.393 262 N HN 0.071 nan 8.380 nan 0.000 0.514 263 T N 3.456 118.143 114.554 0.222 0.000 2.867 263 T HA -0.030 4.298 4.350 -0.036 0.000 0.297 263 T C 0.280 175.168 174.700 0.313 0.000 0.989 263 T CA 0.238 62.479 62.100 0.236 0.000 1.159 263 T CB 0.063 69.046 68.868 0.192 0.000 0.928 263 T HN 0.218 nan 8.240 nan 0.000 0.538 264 Y N 5.068 125.372 120.300 0.007 0.000 2.623 264 Y HA 0.304 4.832 4.550 -0.036 0.000 0.341 264 Y C 1.013 176.910 175.900 -0.006 0.000 1.292 264 Y CA -0.909 57.195 58.100 0.008 0.000 1.840 264 Y CB -0.882 37.548 38.460 -0.049 0.000 1.865 264 Y HN 0.629 nan 8.280 nan 0.000 0.440 265 R N -1.515 119.035 120.500 0.083 0.000 2.844 265 R HA 0.756 5.074 4.340 -0.036 0.000 0.264 265 R C -1.541 174.757 176.300 -0.003 0.000 1.077 265 R CA -0.749 55.310 56.100 -0.068 0.000 0.953 265 R CB 0.094 30.147 30.300 -0.411 0.000 1.272 265 R HN 0.099 nan 8.270 nan 0.000 0.447 266 c N 0.396 118.939 118.600 -0.094 0.000 2.398 266 c HA 0.744 5.292 4.570 -0.036 0.000 0.364 266 c C -0.458 173.536 174.090 -0.160 0.000 1.219 266 c CA -0.170 56.198 56.329 0.065 0.000 2.312 266 c CB -0.279 42.311 42.510 0.133 0.000 2.428 266 c HN 0.539 nan 8.230 nan 0.000 0.564 267 F N -0.032 119.974 119.950 0.093 0.000 2.740 267 F HA 0.344 4.850 4.527 -0.035 0.000 0.357 267 F C 1.546 177.409 175.800 0.106 0.000 1.141 267 F CA -0.584 57.471 58.000 0.092 0.000 1.044 267 F CB 0.525 39.571 39.000 0.078 0.000 1.430 267 F HN 0.473 nan 8.300 nan 0.000 0.518 268 S N -0.722 115.153 115.700 0.292 0.000 2.419 268 S HA -0.046 4.402 4.470 -0.036 0.000 0.233 268 S C 0.295 174.998 174.600 0.171 0.000 1.016 268 S CA 0.872 59.184 58.200 0.187 0.000 0.974 268 S CB -0.228 63.065 63.200 0.154 0.000 0.786 268 S HN 0.335 nan 8.310 nan 0.000 0.492 269 Q N -0.128 119.792 119.800 0.201 0.000 2.433 269 Q HA 0.444 4.762 4.340 -0.036 0.000 0.279 269 Q C -2.967 173.152 176.000 0.198 0.000 1.105 269 Q CA -2.690 53.202 55.803 0.149 0.000 0.815 269 Q CB 0.842 29.638 28.738 0.096 0.000 1.403 269 Q HN -0.036 nan 8.270 nan 0.000 0.435 270 P HA 0.000 nan 4.420 nan 0.000 0.263 270 P C -0.502 176.985 177.300 0.311 0.000 1.175 270 P CA 0.218 63.479 63.100 0.269 0.000 0.761 270 P CB 0.456 32.250 31.700 0.156 0.000 0.794 271 R N 2.431 123.149 120.500 0.363 0.000 2.295 271 R HA 0.278 4.596 4.340 -0.036 0.000 0.324 271 R C -0.687 175.746 176.300 0.221 0.000 0.968 271 R CA -0.396 55.842 56.100 0.230 0.000 0.837 271 R CB 0.144 30.557 30.300 0.187 0.000 1.133 271 R HN 0.540 nan 8.270 nan 0.000 0.450 272 H N 5.541 124.646 119.070 0.058 0.000 2.594 272 H HA 0.244 4.779 4.556 -0.036 0.000 0.304 272 H C 0.348 175.595 175.328 -0.134 0.000 1.068 272 H CA -0.325 55.644 56.048 -0.132 0.000 1.308 272 H CB 0.995 30.750 29.762 -0.012 0.000 1.409 272 H HN 0.679 nan 8.280 nan 0.000 0.460 273 I N 2.889 123.231 120.570 -0.379 0.000 2.556 273 I HA -0.123 4.026 4.170 -0.036 0.000 0.251 273 I C 1.176 177.080 176.117 -0.355 0.000 1.105 273 I CA 0.376 61.468 61.300 -0.346 0.000 1.436 273 I CB 0.174 37.949 38.000 -0.375 0.000 1.139 273 I HN 0.484 nan 8.210 nan 0.000 0.438 274 S N 1.776 117.215 115.700 -0.434 0.000 4.087 274 S HA 0.151 4.599 4.470 -0.036 0.000 0.213 274 S C 1.095 175.518 174.600 -0.295 0.000 1.415 274 S CA -0.416 57.654 58.200 -0.216 0.000 0.893 274 S CB -0.171 63.005 63.200 -0.041 0.000 1.529 274 S HN 0.283 nan 8.310 nan 0.000 0.457 275 V N -1.026 118.734 119.914 -0.256 0.000 2.788 275 V HA 0.451 4.550 4.120 -0.036 0.000 0.251 275 V C 0.976 177.101 176.094 0.053 0.000 1.068 275 V CA 0.785 63.010 62.300 -0.125 0.000 1.090 275 V CB -0.804 30.969 31.823 -0.083 0.000 0.710 275 V HN 0.848 nan 8.190 nan 0.000 0.467 276 A N 0.959 123.835 122.820 0.094 0.000 2.842 276 A HA 0.765 5.063 4.320 -0.036 0.000 0.339 276 A C -0.222 177.513 177.584 0.252 0.000 1.177 276 A CA -0.478 51.678 52.037 0.198 0.000 0.797 276 A CB -0.004 19.129 19.000 0.221 0.000 1.094 276 A HN 0.452 nan 8.150 nan 0.000 0.474 277 M N 1.892 121.588 119.600 0.160 0.000 2.162 277 M HA 0.146 4.604 4.480 -0.036 0.000 0.356 277 M C 0.979 177.082 176.300 -0.327 0.000 1.303 277 M CA -0.487 54.818 55.300 0.008 0.000 1.116 277 M CB 1.043 33.679 32.600 0.061 0.000 1.632 277 M HN 0.739 nan 8.290 nan 0.000 0.469 278 D N 2.898 122.882 120.400 -0.692 0.000 2.228 278 D HA -0.254 4.364 4.640 -0.036 0.000 0.203 278 D C 1.265 177.200 176.300 -0.609 0.000 0.988 278 D CA 1.568 54.824 54.000 -1.241 0.000 0.864 278 D CB -0.354 39.880 40.800 -0.943 0.000 0.928 278 D HN 0.718 nan 8.370 nan 0.000 0.469 279 K N -0.418 119.705 120.400 -0.461 0.000 2.486 279 K HA -0.011 4.287 4.320 -0.036 0.000 0.194 279 K C 0.729 177.015 176.600 -0.523 0.000 1.033 279 K CA 0.384 56.376 56.287 -0.491 0.000 1.004 279 K CB -0.376 31.731 32.500 -0.654 0.000 0.798 279 K HN 0.203 nan 8.250 nan 0.000 0.495 280 F N 0.721 120.543 119.950 -0.213 0.000 2.735 280 F HA 0.308 4.815 4.527 -0.033 0.000 0.304 280 F C 0.826 176.552 175.800 -0.124 0.000 1.119 280 F CA -0.247 57.663 58.000 -0.151 0.000 1.280 280 F CB 1.525 40.437 39.000 -0.148 0.000 0.994 280 F HN 0.264 nan 8.300 nan 0.000 0.520 281 G N -0.002 108.771 108.800 -0.045 0.000 2.160 281 G HA2 -0.363 3.576 3.960 -0.036 0.000 0.251 281 G HA3 -0.363 3.576 3.960 -0.036 0.000 0.251 281 G C 0.407 175.387 174.900 0.134 0.000 1.008 281 G CA 0.036 45.139 45.100 0.005 0.000 0.724 281 G HN 0.491 nan 8.290 nan 0.000 0.514 282 F N -1.116 118.876 119.950 0.071 0.000 3.074 282 F HA -0.240 4.265 4.527 -0.037 0.000 0.289 282 F C 1.008 176.837 175.800 0.048 0.000 0.863 282 F CA 1.326 59.357 58.000 0.052 0.000 1.121 282 F CB -1.749 37.266 39.000 0.025 0.000 1.169 282 F HN 1.190 nan 8.300 nan 0.000 0.570 283 S N -0.288 115.524 115.700 0.188 0.000 2.548 283 S HA 0.672 5.120 4.470 -0.036 0.000 0.276 283 S C -0.661 173.961 174.600 0.038 0.000 1.129 283 S CA -1.203 57.060 58.200 0.106 0.000 0.931 283 S CB 2.141 65.385 63.200 0.074 0.000 1.068 283 S HN 0.320 nan 8.310 nan 0.000 0.480 284 L N 4.524 125.749 121.223 0.004 0.000 2.559 284 L HA 0.318 4.636 4.340 -0.036 0.000 0.274 284 L C -1.035 175.699 176.870 -0.227 0.000 1.205 284 L CA -1.057 53.736 54.840 -0.078 0.000 0.907 284 L CB 0.049 42.106 42.059 -0.003 0.000 1.153 284 L HN 0.639 nan 8.230 nan 0.000 0.490 285 P HA -0.128 nan 4.420 nan 0.000 0.217 285 P C -0.948 176.273 177.300 -0.132 0.000 1.150 285 P CA 1.356 64.133 63.100 -0.538 0.000 0.832 285 P CB -0.088 30.909 31.700 -1.172 0.000 0.787 286 Y N -6.477 113.643 120.300 -0.299 0.000 2.592 286 Y HA 0.438 4.972 4.550 -0.027 0.000 0.334 286 Y C 0.796 176.632 175.900 -0.106 0.000 1.136 286 Y CA -1.164 56.831 58.100 -0.175 0.000 1.042 286 Y CB 0.448 38.801 38.460 -0.179 0.000 1.325 286 Y HN -0.358 nan 8.280 nan 0.000 0.457 287 V N 1.606 121.530 119.914 0.017 0.000 2.594 287 V HA -0.227 3.871 4.120 -0.036 0.000 0.253 287 V C 1.052 177.055 176.094 -0.151 0.000 1.069 287 V CA 2.381 64.656 62.300 -0.041 0.000 1.082 287 V CB -0.374 31.453 31.823 0.007 0.000 0.680 287 V HN 0.941 nan 8.190 nan 0.000 0.469 288 Q N -1.180 118.468 119.800 -0.254 0.000 2.280 288 Q HA 0.123 4.441 4.340 -0.036 0.000 0.202 288 Q C 0.080 175.556 176.000 -0.873 0.000 0.903 288 Q CA -0.127 55.155 55.803 -0.868 0.000 0.948 288 Q CB -0.128 28.094 28.738 -0.859 0.000 1.058 288 Q HN 0.733 nan 8.270 nan 0.000 0.493 289 Y N 0.108 119.809 120.300 -0.998 0.000 2.465 289 Y HA 0.122 4.650 4.550 -0.037 0.000 0.331 289 Y C -0.155 175.310 175.900 -0.724 0.000 1.102 289 Y CA -0.677 56.757 58.100 -1.110 0.000 1.358 289 Y CB 0.242 37.918 38.460 -1.306 0.000 1.213 289 Y HN 0.126 nan 8.280 nan 0.000 0.525 290 F N 4.787 123.978 119.950 -1.265 0.000 2.791 290 F HA 0.480 4.984 4.527 -0.038 0.000 0.316 290 F C 0.611 175.839 175.800 -0.952 0.000 1.134 290 F CA -0.519 56.813 58.000 -1.113 0.000 1.222 290 F CB -0.023 38.678 39.000 -0.498 0.000 1.034 290 F HN 0.592 nan 8.300 nan 0.000 0.516 291 G N -0.536 107.388 108.800 -1.461 0.000 2.522 291 G HA2 0.483 4.421 3.960 -0.036 0.000 0.304 291 G HA3 0.483 4.421 3.960 -0.036 0.000 0.304 291 G C 0.664 175.405 174.900 -0.265 0.000 1.210 291 G CA 0.132 44.774 45.100 -0.763 0.000 0.960 291 G HN 0.785 nan 8.290 nan 0.000 0.497 292 G N -1.729 107.039 108.800 -0.053 0.000 4.315 292 G HA2 -0.128 3.810 3.960 -0.036 0.000 0.280 292 G HA3 -0.128 3.810 3.960 -0.036 0.000 0.280 292 G C -0.162 174.758 174.900 0.033 0.000 1.649 292 G CA 0.463 45.606 45.100 0.073 0.000 1.108 292 G HN 1.691 nan 8.290 nan 0.000 0.667 293 V N 1.794 121.691 119.914 -0.028 0.000 2.577 293 V HA 0.762 4.860 4.120 -0.036 0.000 0.303 293 V C 0.081 176.067 176.094 -0.179 0.000 1.042 293 V CA 0.286 62.547 62.300 -0.064 0.000 0.872 293 V CB 1.517 33.294 31.823 -0.076 0.000 0.998 293 V HN 1.713 nan 8.190 nan 0.000 0.423 294 S N 2.778 118.398 115.700 -0.133 0.000 2.607 294 S HA 0.979 5.428 4.470 -0.036 0.000 0.273 294 S C -0.786 173.871 174.600 0.094 0.000 1.148 294 S CA -0.455 57.642 58.200 -0.173 0.000 0.833 294 S CB 2.353 65.162 63.200 -0.651 0.000 1.130 294 S HN 1.598 nan 8.310 nan 0.000 0.470 295 A N 1.206 124.140 122.820 0.189 0.000 2.381 295 A HA 0.773 5.071 4.320 -0.036 0.000 0.299 295 A C -1.267 176.580 177.584 0.438 0.000 1.049 295 A CA -0.690 51.513 52.037 0.276 0.000 0.715 295 A CB 0.889 19.979 19.000 0.150 0.000 1.222 295 A HN 0.830 nan 8.150 nan 0.000 0.428 296 L N 2.477 124.031 121.223 0.552 0.000 2.362 296 L HA 0.498 4.816 4.340 -0.036 0.000 0.275 296 L C 0.863 178.026 176.870 0.490 0.000 0.998 296 L CA -0.766 54.405 54.840 0.553 0.000 0.820 296 L CB 2.272 44.750 42.059 0.699 0.000 1.270 296 L HN 0.927 nan 8.230 nan 0.000 0.415 297 S N 1.518 117.448 115.700 0.384 0.000 2.596 297 S HA 0.052 4.500 4.470 -0.036 0.000 0.260 297 S C 0.985 175.864 174.600 0.465 0.000 1.336 297 S CA -0.333 58.081 58.200 0.356 0.000 0.993 297 S CB 1.201 64.555 63.200 0.257 0.000 0.923 297 S HN 0.783 nan 8.310 nan 0.000 0.567 298 K N 0.602 121.305 120.400 0.506 0.000 2.063 298 K HA -0.204 4.094 4.320 -0.036 0.000 0.208 298 K C 2.268 179.093 176.600 0.374 0.000 1.048 298 K CA 1.768 58.397 56.287 0.569 0.000 0.928 298 K CB -0.328 32.499 32.500 0.544 0.000 0.713 298 K HN 0.760 nan 8.250 nan 0.000 0.442 299 Q N 0.093 120.057 119.800 0.274 0.000 2.119 299 Q HA -0.167 4.151 4.340 -0.036 0.000 0.201 299 Q C 2.193 178.289 176.000 0.161 0.000 0.972 299 Q CA 1.628 57.544 55.803 0.188 0.000 0.847 299 Q CB 0.095 28.920 28.738 0.144 0.000 0.903 299 Q HN 0.416 nan 8.270 nan 0.000 0.433 300 Q N -0.471 119.446 119.800 0.194 0.000 2.079 300 Q HA -0.165 4.153 4.340 -0.036 0.000 0.200 300 Q C 1.721 177.792 176.000 0.119 0.000 0.974 300 Q CA 1.297 57.191 55.803 0.152 0.000 0.840 300 Q CB -0.150 28.707 28.738 0.197 0.000 0.898 300 Q HN 0.314 nan 8.270 nan 0.000 0.430 301 F N 0.612 120.563 119.950 0.003 0.000 2.102 301 F HA -0.232 4.273 4.527 -0.036 0.000 0.298 301 F C 1.700 177.326 175.800 -0.290 0.000 1.105 301 F CA 0.906 58.782 58.000 -0.208 0.000 1.239 301 F CB -0.008 38.762 39.000 -0.383 0.000 0.991 301 F HN 0.033 nan 8.300 nan 0.000 0.474 302 L N -0.163 121.076 121.223 0.026 0.000 2.083 302 L HA -0.197 4.121 4.340 -0.036 0.000 0.209 302 L C 2.796 179.607 176.870 -0.098 0.000 1.083 302 L CA 1.909 56.729 54.840 -0.034 0.000 0.752 302 L CB -1.589 40.528 42.059 0.098 0.000 0.899 302 L HN 0.267 nan 8.230 nan 0.000 0.433 303 S N -0.150 115.517 115.700 -0.054 0.000 2.387 303 S HA -0.167 4.282 4.470 -0.036 0.000 0.230 303 S C 1.665 176.202 174.600 -0.107 0.000 1.035 303 S CA 1.575 59.742 58.200 -0.055 0.000 1.014 303 S CB -0.323 62.867 63.200 -0.018 0.000 0.836 303 S HN 0.526 nan 8.310 nan 0.000 0.466 304 I N -1.104 119.355 120.570 -0.185 0.000 3.855 304 I HA 0.359 4.507 4.170 -0.036 0.000 0.327 304 I C 0.495 176.453 176.117 -0.264 0.000 1.359 304 I CA 0.061 61.242 61.300 -0.197 0.000 1.142 304 I CB -0.825 37.059 38.000 -0.194 0.000 1.041 304 I HN 0.347 nan 8.210 nan 0.000 0.403 305 N N 2.107 120.634 118.700 -0.287 0.000 2.735 305 N HA -0.186 4.533 4.740 -0.036 0.000 0.248 305 N C 0.809 176.027 175.510 -0.485 0.000 1.083 305 N CA 0.293 53.171 53.050 -0.287 0.000 0.703 305 N CB -1.003 37.382 38.487 -0.171 0.000 1.005 305 N HN 0.949 nan 8.380 nan 0.000 0.550 306 G N -0.603 107.615 108.800 -0.970 0.000 2.575 306 G HA2 -0.319 3.619 3.960 -0.036 0.000 0.267 306 G HA3 -0.319 3.619 3.960 -0.036 0.000 0.267 306 G C -0.304 174.074 174.900 -0.870 0.000 1.264 306 G CA 0.354 44.412 45.100 -1.737 0.000 0.935 306 G HN 0.293 nan 8.290 nan 0.000 0.568 307 F N 2.399 121.981 119.950 -0.612 0.000 2.450 307 F HA 0.624 5.131 4.527 -0.035 0.000 0.328 307 F C -1.241 174.416 175.800 -0.238 0.000 1.068 307 F CA -2.318 55.456 58.000 -0.378 0.000 1.007 307 F CB 0.822 39.624 39.000 -0.330 0.000 1.251 307 F HN 0.354 nan 8.300 nan 0.000 0.492 308 P HA 0.114 nan 4.420 nan 0.000 0.272 308 P C -0.427 176.888 177.300 0.024 0.000 1.223 308 P CA -0.062 63.069 63.100 0.052 0.000 0.784 308 P CB 1.162 32.954 31.700 0.152 0.000 0.923 309 N N 1.439 120.148 118.700 0.015 0.000 2.250 309 N HA 0.038 4.756 4.740 -0.036 0.000 0.190 309 N C 0.573 175.999 175.510 -0.141 0.000 1.116 309 N CA 0.298 53.305 53.050 -0.071 0.000 0.881 309 N CB -0.003 38.481 38.487 -0.006 0.000 1.006 309 N HN 0.507 nan 8.380 nan 0.000 0.491 310 N N -0.099 118.597 118.700 -0.006 0.000 2.314 310 N HA 0.043 4.761 4.740 -0.036 0.000 0.200 310 N C -0.801 174.632 175.510 -0.128 0.000 1.135 310 N CA -0.047 53.010 53.050 0.011 0.000 0.835 310 N CB 0.199 38.718 38.487 0.053 0.000 0.989 310 N HN 0.094 nan 8.380 nan 0.000 0.478 311 Y N 0.348 120.470 120.300 -0.298 0.000 2.504 311 Y HA 0.241 4.768 4.550 -0.039 0.000 0.339 311 Y C -0.669 175.027 175.900 -0.341 0.000 0.974 311 Y CA -0.979 56.999 58.100 -0.203 0.000 1.232 311 Y CB -0.002 38.354 38.460 -0.174 0.000 1.108 311 Y HN 0.014 nan 8.280 nan 0.000 0.509 312 W N 2.420 123.768 121.300 0.081 0.000 2.469 312 W HA 0.616 5.254 4.660 -0.037 0.000 0.320 312 W C 0.508 177.102 176.519 0.126 0.000 1.086 312 W CA -0.261 57.138 57.345 0.089 0.000 1.211 312 W CB 1.437 30.927 29.460 0.050 0.000 1.298 312 W HN 0.850 nan 8.180 nan 0.000 0.525 313 G N 1.640 110.665 108.800 0.375 0.000 2.757 313 G HA2 -0.271 3.667 3.960 -0.036 0.000 0.638 313 G HA3 -0.271 3.667 3.960 -0.036 0.000 0.638 313 G C -1.222 173.884 174.900 0.342 0.000 1.344 313 G CA -1.042 44.265 45.100 0.345 0.000 0.855 313 G HN 0.755 nan 8.290 nan 0.000 0.537 314 W N 1.142 122.530 121.300 0.146 0.000 2.170 314 W HA 0.511 5.147 4.660 -0.041 0.000 0.336 314 W C 0.958 177.527 176.519 0.083 0.000 1.283 314 W CA 2.081 59.496 57.345 0.117 0.000 1.224 314 W CB 0.579 30.094 29.460 0.092 0.000 1.132 314 W HN 2.438 nan 8.180 nan 0.000 0.571 315 G N 2.552 110.863 108.800 -0.815 0.000 2.785 315 G HA2 0.327 4.266 3.960 -0.036 0.000 0.685 315 G HA3 0.327 4.266 3.960 -0.036 0.000 0.685 315 G C 0.624 175.303 174.900 -0.368 0.000 1.480 315 G CA 0.186 44.733 45.100 -0.922 0.000 0.915 315 G HN 2.179 nan 8.290 nan 0.000 0.576 316 G N 0.080 108.667 108.800 -0.355 0.000 2.363 316 G HA2 -0.215 3.723 3.960 -0.036 0.000 0.238 316 G HA3 -0.215 3.723 3.960 -0.036 0.000 0.238 316 G C 1.464 176.095 174.900 -0.450 0.000 1.062 316 G CA 1.491 46.468 45.100 -0.204 0.000 0.629 316 G HN 2.250 nan 8.290 nan 0.000 0.514 317 E N 2.217 122.029 120.200 -0.647 0.000 2.118 317 E HA -0.180 4.148 4.350 -0.036 0.000 0.195 317 E C 1.846 178.062 176.600 -0.640 0.000 0.992 317 E CA 2.171 57.981 56.400 -0.984 0.000 0.804 317 E CB -0.757 28.548 29.700 -0.659 0.000 0.741 317 E HN 0.607 nan 8.360 nan 0.000 0.458 318 D N 1.355 121.486 120.400 -0.449 0.000 2.144 318 D HA -0.196 4.422 4.640 -0.036 0.000 0.200 318 D C 1.322 177.491 176.300 -0.218 0.000 0.978 318 D CA 1.150 54.945 54.000 -0.341 0.000 0.833 318 D CB -0.538 40.056 40.800 -0.342 0.000 0.961 318 D HN 0.208 nan 8.370 nan 0.000 0.470 319 D N 0.725 121.017 120.400 -0.180 0.000 2.183 319 D HA -0.139 4.479 4.640 -0.036 0.000 0.203 319 D C 1.700 177.973 176.300 -0.046 0.000 0.969 319 D CA 0.746 54.715 54.000 -0.051 0.000 0.842 319 D CB -0.121 40.691 40.800 0.020 0.000 0.957 319 D HN 0.358 nan 8.370 nan 0.000 0.484 320 D N 1.047 121.333 120.400 -0.189 0.000 2.097 320 D HA -0.101 4.517 4.640 -0.036 0.000 0.197 320 D C 2.339 178.553 176.300 -0.144 0.000 0.984 320 D CA 0.453 54.369 54.000 -0.139 0.000 0.826 320 D CB 0.121 40.720 40.800 -0.335 0.000 0.973 320 D HN 0.165 nan 8.370 nan 0.000 0.460 321 I N 0.217 120.628 120.570 -0.265 0.000 2.208 321 I HA -0.289 3.859 4.170 -0.036 0.000 0.245 321 I C 2.478 178.423 176.117 -0.285 0.000 1.097 321 I CA 0.982 62.111 61.300 -0.286 0.000 1.363 321 I CB -0.467 37.249 38.000 -0.474 0.000 1.051 321 I HN 0.100 nan 8.210 nan 0.000 0.413 322 Y N 2.293 122.358 120.300 -0.392 0.000 2.128 322 Y HA -0.335 4.195 4.550 -0.034 0.000 0.284 322 Y C 2.420 178.138 175.900 -0.304 0.000 1.154 322 Y CA 1.916 59.743 58.100 -0.455 0.000 1.149 322 Y CB -0.355 37.913 38.460 -0.319 0.000 0.976 322 Y HN 0.191 nan 8.280 nan 0.000 0.505 323 N N 0.412 119.074 118.700 -0.063 0.000 2.061 323 N HA -0.191 4.527 4.740 -0.036 0.000 0.193 323 N C 1.909 177.385 175.510 -0.057 0.000 1.030 323 N CA 1.884 54.874 53.050 -0.100 0.000 0.856 323 N CB -0.475 38.085 38.487 0.121 0.000 1.023 323 N HN 0.416 nan 8.380 nan 0.000 0.424 324 R N 0.458 120.964 120.500 0.011 0.000 2.083 324 R HA -0.040 4.278 4.340 -0.036 0.000 0.237 324 R C 2.323 178.580 176.300 -0.071 0.000 1.137 324 R CA 0.952 57.079 56.100 0.045 0.000 0.951 324 R CB -0.539 29.733 30.300 -0.046 0.000 0.851 324 R HN 0.236 nan 8.270 nan 0.000 0.434 325 L N 0.020 121.096 121.223 -0.246 0.000 2.046 325 L HA -0.173 4.145 4.340 -0.036 0.000 0.208 325 L C 2.695 179.380 176.870 -0.309 0.000 1.077 325 L CA 1.302 55.965 54.840 -0.294 0.000 0.747 325 L CB -0.559 41.222 42.059 -0.464 0.000 0.896 325 L HN 0.270 nan 8.230 nan 0.000 0.432 326 A N -0.392 122.147 122.820 -0.468 0.000 1.930 326 A HA -0.177 4.121 4.320 -0.036 0.000 0.217 326 A C 2.072 179.476 177.584 -0.299 0.000 1.175 326 A CA 1.240 52.996 52.037 -0.468 0.000 0.627 326 A CB -0.833 17.768 19.000 -0.665 0.000 0.815 326 A HN 0.334 nan 8.150 nan 0.000 0.443 327 F N -0.284 119.561 119.950 -0.175 0.000 2.269 327 F HA -0.102 4.403 4.527 -0.036 0.000 0.301 327 F C 2.148 177.888 175.800 -0.100 0.000 1.082 327 F CA 0.755 58.687 58.000 -0.114 0.000 1.360 327 F CB 0.175 39.118 39.000 -0.095 0.000 1.041 327 F HN 0.052 nan 8.300 nan 0.000 0.512 328 R N 0.350 120.882 120.500 0.054 0.000 2.356 328 R HA 0.195 4.513 4.340 -0.036 0.000 0.234 328 R C 1.324 177.611 176.300 -0.021 0.000 0.929 328 R CA 0.646 56.751 56.100 0.009 0.000 1.084 328 R CB -0.528 29.760 30.300 -0.019 0.000 1.105 328 R HN 0.331 nan 8.270 nan 0.000 0.515 329 G N 1.158 109.931 108.800 -0.044 0.000 2.143 329 G HA2 -0.297 3.641 3.960 -0.036 0.000 0.248 329 G HA3 -0.297 3.641 3.960 -0.036 0.000 0.248 329 G C 0.199 175.057 174.900 -0.070 0.000 0.991 329 G CA 0.304 45.372 45.100 -0.054 0.000 0.689 329 G HN 0.245 nan 8.290 nan 0.000 0.522 330 M N 0.897 120.434 119.600 -0.105 0.000 2.444 330 M HA 0.569 5.028 4.480 -0.036 0.000 0.319 330 M C 0.864 177.074 176.300 -0.150 0.000 1.183 330 M CA -0.187 55.053 55.300 -0.101 0.000 1.032 330 M CB 1.767 34.310 32.600 -0.094 0.000 1.569 330 M HN 0.441 nan 8.290 nan 0.000 0.468 331 S N 0.497 116.139 115.700 -0.096 0.000 2.739 331 S HA 0.754 5.202 4.470 -0.036 0.000 0.306 331 S C -0.651 173.911 174.600 -0.063 0.000 1.115 331 S CA -0.976 57.169 58.200 -0.092 0.000 0.985 331 S CB 1.527 64.706 63.200 -0.035 0.000 1.133 331 S HN 0.453 nan 8.310 nan 0.000 0.541 332 V N 1.989 121.894 119.914 -0.015 0.000 2.370 332 V HA 0.547 4.645 4.120 -0.036 0.000 0.279 332 V C 0.402 176.547 176.094 0.086 0.000 1.029 332 V CA -0.527 61.814 62.300 0.067 0.000 0.870 332 V CB 1.104 33.019 31.823 0.153 0.000 0.984 332 V HN 0.977 nan 8.190 nan 0.000 0.451 333 S N 6.513 122.263 115.700 0.083 0.000 2.537 333 S HA 0.707 5.155 4.470 -0.036 0.000 0.275 333 S C -0.313 174.268 174.600 -0.033 0.000 1.272 333 S CA -0.556 57.643 58.200 -0.001 0.000 1.050 333 S CB 0.452 63.624 63.200 -0.046 0.000 0.961 333 S HN 0.759 nan 8.310 nan 0.000 0.496 334 R N 2.814 123.267 120.500 -0.080 0.000 2.668 334 R HA 0.505 4.824 4.340 -0.036 0.000 0.272 334 R C -2.654 173.571 176.300 -0.124 0.000 1.019 334 R CA -1.647 54.404 56.100 -0.083 0.000 0.894 334 R CB 1.896 32.206 30.300 0.018 0.000 1.228 334 R HN 0.534 nan 8.270 nan 0.000 0.460 335 P HA 0.079 nan 4.420 nan 0.000 0.277 335 P C -0.988 176.282 177.300 -0.049 0.000 1.271 335 P CA -0.571 62.473 63.100 -0.094 0.000 0.795 335 P CB 0.571 32.229 31.700 -0.071 0.000 1.101 336 N N -0.749 117.932 118.700 -0.031 0.000 2.381 336 N HA 0.082 4.801 4.740 -0.036 0.000 0.254 336 N C 0.926 176.428 175.510 -0.012 0.000 1.264 336 N CA -0.469 52.569 53.050 -0.019 0.000 0.942 336 N CB 0.564 39.039 38.487 -0.019 0.000 1.190 336 N HN 0.366 nan 8.380 nan 0.000 0.495 337 A N 0.449 123.269 122.820 -0.001 0.000 2.178 337 A HA -0.022 4.276 4.320 -0.036 0.000 0.218 337 A C 1.951 179.532 177.584 -0.006 0.000 1.157 337 A CA 0.772 52.817 52.037 0.014 0.000 0.689 337 A CB -0.496 18.522 19.000 0.030 0.000 0.787 337 A HN 0.507 nan 8.150 nan 0.000 0.465 338 V N -0.075 119.821 119.914 -0.029 0.000 2.426 338 V HA -0.106 3.992 4.120 -0.036 0.000 0.242 338 V C 2.254 178.322 176.094 -0.043 0.000 1.036 338 V CA 1.125 63.391 62.300 -0.058 0.000 1.044 338 V CB -0.429 31.354 31.823 -0.068 0.000 0.688 338 V HN 0.489 nan 8.190 nan 0.000 0.462 339 I N 1.406 121.961 120.570 -0.026 0.000 2.493 339 I HA -0.084 4.064 4.170 -0.036 0.000 0.254 339 I C 2.209 178.340 176.117 0.022 0.000 1.160 339 I CA 1.800 63.102 61.300 0.004 0.000 1.445 339 I CB -1.513 36.494 38.000 0.011 0.000 1.086 339 I HN 0.423 nan 8.210 nan 0.000 0.433 340 G N 1.075 109.881 108.800 0.011 0.000 3.233 340 G HA2 -0.021 3.917 3.960 -0.036 0.000 0.227 340 G HA3 -0.021 3.917 3.960 -0.036 0.000 0.227 340 G C 0.660 175.596 174.900 0.060 0.000 1.175 340 G CA -0.327 44.784 45.100 0.019 0.000 0.781 340 G HN 0.240 nan 8.290 nan 0.000 0.542 341 K N 1.305 121.744 120.400 0.064 0.000 2.484 341 K HA 0.196 4.494 4.320 -0.036 0.000 0.280 341 K C -0.494 176.211 176.600 0.175 0.000 1.013 341 K CA 0.680 57.054 56.287 0.146 0.000 1.029 341 K CB 0.529 33.023 32.500 -0.010 0.000 0.902 341 K HN 0.008 nan 8.250 nan 0.000 0.481 342 T N 3.372 118.081 114.554 0.258 0.000 2.916 342 T HA 0.279 4.607 4.350 -0.036 0.000 0.298 342 T C -0.340 174.460 174.700 0.167 0.000 1.031 342 T CA -0.836 61.368 62.100 0.173 0.000 0.993 342 T CB 1.642 70.590 68.868 0.133 0.000 1.045 342 T HN 0.344 nan 8.240 nan 0.000 0.454 343 R N 1.922 122.505 120.500 0.138 0.000 2.368 343 R HA 0.345 4.663 4.340 -0.036 0.000 0.302 343 R C -0.432 175.986 176.300 0.197 0.000 1.002 343 R CA -0.607 55.584 56.100 0.151 0.000 0.929 343 R CB 1.049 31.432 30.300 0.137 0.000 1.073 343 R HN 0.695 nan 8.270 nan 0.000 0.464 344 H N 3.605 122.689 119.070 0.023 0.000 2.492 344 H HA 0.322 4.857 4.556 -0.035 0.000 0.345 344 H C -0.504 174.747 175.328 -0.129 0.000 1.136 344 H CA -0.768 55.245 56.048 -0.059 0.000 1.202 344 H CB 1.268 30.959 29.762 -0.119 0.000 1.524 344 H HN 0.466 nan 8.280 nan 0.000 0.506 345 I N 5.959 126.035 120.570 -0.822 0.000 2.308 345 I HA 0.155 4.304 4.170 -0.036 0.000 0.293 345 I C 0.627 176.269 176.117 -0.791 0.000 1.078 345 I CA -0.350 60.383 61.300 -0.946 0.000 1.292 345 I CB 0.307 37.556 38.000 -1.253 0.000 1.423 345 I HN 0.374 nan 8.210 nan 0.000 0.493 346 R N 5.430 125.684 120.500 -0.411 0.000 2.585 346 R HA 0.171 4.489 4.340 -0.036 0.000 0.275 346 R C -0.520 175.693 176.300 -0.146 0.000 1.018 346 R CA 0.226 56.167 56.100 -0.264 0.000 1.072 346 R CB 0.107 30.342 30.300 -0.108 0.000 0.953 346 R HN 0.694 nan 8.270 nan 0.000 0.419 347 H N -2.223 116.797 119.070 -0.084 0.000 3.042 347 H HA 0.248 4.782 4.556 -0.036 0.000 0.346 347 H C -1.128 174.196 175.328 -0.006 0.000 1.294 347 H CA -0.909 55.136 56.048 -0.006 0.000 1.141 347 H CB 0.904 30.733 29.762 0.111 0.000 1.872 347 H HN 0.444 nan 8.280 nan 0.000 0.541 348 S N 0.738 116.515 115.700 0.128 0.000 2.585 348 S HA 0.253 4.701 4.470 -0.036 0.000 0.273 348 S C 0.383 175.078 174.600 0.158 0.000 1.339 348 S CA -0.635 57.601 58.200 0.060 0.000 1.028 348 S CB 0.293 63.512 63.200 0.031 0.000 0.906 348 S HN 0.728 nan 8.310 nan 0.000 0.528 349 R N 2.226 122.752 120.500 0.043 0.000 2.643 349 R HA 0.180 4.498 4.340 -0.036 0.000 0.270 349 R C -0.479 175.833 176.300 0.019 0.000 1.061 349 R CA 0.306 56.430 56.100 0.041 0.000 1.107 349 R CB 0.048 30.310 30.300 -0.064 0.000 0.999 349 R HN 0.642 nan 8.270 nan 0.000 0.460 350 D N 1.975 122.370 120.400 -0.007 0.000 2.283 350 D HA 0.115 4.733 4.640 -0.036 0.000 0.248 350 D C -0.209 176.071 176.300 -0.034 0.000 1.072 350 D CA -0.302 53.663 54.000 -0.057 0.000 0.929 350 D CB 1.096 41.812 40.800 -0.139 0.000 1.182 350 D HN 0.188 nan 8.370 nan 0.000 0.433 351 K N 0.613 120.997 120.400 -0.027 0.000 2.202 351 K HA 0.071 4.369 4.320 -0.036 0.000 0.264 351 K C -0.048 176.567 176.600 0.026 0.000 1.010 351 K CA -0.213 56.075 56.287 0.000 0.000 0.940 351 K CB 0.398 32.899 32.500 0.002 0.000 0.983 351 K HN 0.164 nan 8.250 nan 0.000 0.475 352 K N 0.676 121.111 120.400 0.057 0.000 3.391 352 K HA -0.195 4.103 4.320 -0.036 0.000 0.307 352 K C -0.896 175.802 176.600 0.165 0.000 1.304 352 K CA 1.212 57.564 56.287 0.108 0.000 0.904 352 K CB -1.989 30.583 32.500 0.120 0.000 1.293 352 K HN 0.709 nan 8.250 nan 0.000 0.470 353 N N 0.555 119.333 118.700 0.131 0.000 2.646 353 N HA 0.137 4.855 4.740 -0.036 0.000 0.296 353 N C -1.385 174.228 175.510 0.170 0.000 1.886 353 N CA -0.332 52.836 53.050 0.196 0.000 0.855 353 N CB 0.584 39.153 38.487 0.136 0.000 1.336 353 N HN 0.123 nan 8.380 nan 0.000 0.496 354 E N 0.424 120.708 120.200 0.140 0.000 2.343 354 E HA 0.342 4.670 4.350 -0.036 0.000 0.269 354 E C -2.283 174.426 176.600 0.181 0.000 1.047 354 E CA -1.727 54.726 56.400 0.088 0.000 0.874 354 E CB 0.325 30.063 29.700 0.062 0.000 1.033 354 E HN 0.233 nan 8.360 nan 0.000 0.409 355 P HA -0.133 nan 4.420 nan 0.000 0.261 355 P C -0.653 176.790 177.300 0.238 0.000 1.165 355 P CA 0.267 63.561 63.100 0.323 0.000 0.759 355 P CB 0.301 32.126 31.700 0.208 0.000 0.772 356 N N 5.290 124.137 118.700 0.244 0.000 2.405 356 N HA 0.082 4.800 4.740 -0.036 0.000 0.260 356 N C -1.636 173.912 175.510 0.063 0.000 1.152 356 N CA -2.105 51.032 53.050 0.144 0.000 0.948 356 N CB 0.180 38.750 38.487 0.139 0.000 1.111 356 N HN 0.173 nan 8.380 nan 0.000 0.485 357 P HA -0.120 nan 4.420 nan 0.000 0.219 357 P C 0.238 177.566 177.300 0.047 0.000 1.146 357 P CA 1.415 64.555 63.100 0.066 0.000 0.808 357 P CB 0.245 31.985 31.700 0.068 0.000 0.779 358 Q N -0.792 119.017 119.800 0.016 0.000 2.360 358 Q HA 0.075 4.393 4.340 -0.036 0.000 0.202 358 Q C 2.024 177.995 176.000 -0.048 0.000 0.915 358 Q CA -0.116 55.686 55.803 -0.001 0.000 0.943 358 Q CB -0.264 28.457 28.738 -0.028 0.000 1.064 358 Q HN 0.400 nan 8.270 nan 0.000 0.511 359 R N 0.504 120.937 120.500 -0.112 0.000 2.091 359 R HA -0.149 4.169 4.340 -0.036 0.000 0.238 359 R C 1.357 177.600 176.300 -0.096 0.000 1.136 359 R CA 1.608 57.624 56.100 -0.141 0.000 0.959 359 R CB -0.713 29.438 30.300 -0.249 0.000 0.856 359 R HN 0.196 nan 8.270 nan 0.000 0.437 360 F N 1.861 121.876 119.950 0.107 0.000 2.206 360 F HA -0.071 4.445 4.527 -0.018 0.000 0.298 360 F C 2.088 177.942 175.800 0.089 0.000 1.090 360 F CA 0.867 58.918 58.000 0.085 0.000 1.323 360 F CB -0.092 38.943 39.000 0.059 0.000 1.028 360 F HN 0.003 nan 8.300 nan 0.000 0.492 361 D N 0.120 120.671 120.400 0.252 0.000 2.149 361 D HA -0.088 4.531 4.640 -0.036 0.000 0.201 361 D C 2.243 178.704 176.300 0.268 0.000 0.972 361 D CA 0.904 55.043 54.000 0.232 0.000 0.835 361 D CB -0.334 40.572 40.800 0.177 0.000 0.966 361 D HN 0.257 nan 8.370 nan 0.000 0.476 362 R N 0.295 120.882 120.500 0.145 0.000 2.075 362 R HA 0.018 4.337 4.340 -0.036 0.000 0.232 362 R C 2.545 178.998 176.300 0.254 0.000 1.126 362 R CA 0.568 56.733 56.100 0.108 0.000 0.963 362 R CB -0.256 29.886 30.300 -0.263 0.000 0.858 362 R HN 0.193 nan 8.270 nan 0.000 0.435 363 I N 0.676 121.414 120.570 0.280 0.000 2.335 363 I HA -0.254 3.894 4.170 -0.036 0.000 0.251 363 I C 2.231 178.449 176.117 0.168 0.000 1.129 363 I CA 1.117 62.570 61.300 0.256 0.000 1.402 363 I CB -0.200 37.934 38.000 0.223 0.000 1.069 363 I HN 0.208 nan 8.210 nan 0.000 0.424 364 A N -0.787 122.093 122.820 0.100 0.000 2.206 364 A HA -0.113 4.185 4.320 -0.036 0.000 0.211 364 A C 1.387 178.797 177.584 -0.290 0.000 1.158 364 A CA 1.020 53.004 52.037 -0.089 0.000 0.761 364 A CB -0.750 18.146 19.000 -0.173 0.000 0.801 364 A HN 0.517 nan 8.150 nan 0.000 0.473 365 H N -2.132 117.005 119.070 0.112 0.000 2.674 365 H HA 0.142 4.677 4.556 -0.034 0.000 0.274 365 H C 1.657 177.019 175.328 0.056 0.000 1.121 365 H CA 0.567 56.657 56.048 0.071 0.000 1.132 365 H CB 0.275 30.059 29.762 0.036 0.000 1.606 365 H HN 0.302 nan 8.280 nan 0.000 0.558 366 T N 0.617 115.284 114.554 0.189 0.000 2.649 366 T HA -0.314 4.014 4.350 -0.036 0.000 0.268 366 T C 1.982 176.656 174.700 -0.044 0.000 1.036 366 T CA 1.888 64.077 62.100 0.149 0.000 1.157 366 T CB -0.003 69.012 68.868 0.243 0.000 0.861 366 T HN 0.419 nan 8.240 nan 0.000 0.445 367 K N 0.904 121.162 120.400 -0.237 0.000 2.107 367 K HA -0.260 4.038 4.320 -0.036 0.000 0.211 367 K C 2.368 178.705 176.600 -0.439 0.000 1.049 367 K CA 2.108 57.847 56.287 -0.914 0.000 0.927 367 K CB -0.076 31.887 32.500 -0.894 0.000 0.714 367 K HN 0.713 nan 8.250 nan 0.000 0.452 368 E N -1.152 118.937 120.200 -0.185 0.000 2.166 368 E HA -0.067 4.261 4.350 -0.036 0.000 0.192 368 E C 1.650 178.208 176.600 -0.069 0.000 0.967 368 E CA 1.218 57.553 56.400 -0.108 0.000 0.840 368 E CB -0.164 29.514 29.700 -0.036 0.000 0.795 368 E HN 0.352 nan 8.360 nan 0.000 0.470 369 T N 0.265 114.803 114.554 -0.026 0.000 3.055 369 T HA -0.025 4.303 4.350 -0.036 0.000 0.265 369 T C 2.132 176.820 174.700 -0.019 0.000 1.111 369 T CA 0.819 62.914 62.100 -0.008 0.000 1.118 369 T CB -0.386 68.501 68.868 0.032 0.000 0.909 369 T HN 0.341 nan 8.240 nan 0.000 0.501 370 M N 0.232 119.803 119.600 -0.048 0.000 2.374 370 M HA 0.215 4.673 4.480 -0.036 0.000 0.264 370 M C 1.838 178.093 176.300 -0.075 0.000 1.067 370 M CA 1.311 56.576 55.300 -0.058 0.000 1.103 370 M CB -0.778 31.775 32.600 -0.078 0.000 1.402 370 M HN 0.144 nan 8.290 nan 0.000 0.444 371 L N 0.827 122.002 121.223 -0.080 0.000 2.240 371 L HA -0.031 4.287 4.340 -0.036 0.000 0.211 371 L C 2.485 179.325 176.870 -0.050 0.000 1.106 371 L CA 1.280 56.077 54.840 -0.071 0.000 0.793 371 L CB -0.311 41.704 42.059 -0.074 0.000 0.927 371 L HN 0.593 nan 8.230 nan 0.000 0.446 372 S N -3.269 112.408 115.700 -0.038 0.000 2.523 372 S HA 0.062 4.510 4.470 -0.036 0.000 0.217 372 S C 0.195 174.789 174.600 -0.010 0.000 0.996 372 S CA -0.434 57.753 58.200 -0.022 0.000 0.921 372 S CB 0.213 63.402 63.200 -0.019 0.000 0.829 372 S HN 0.247 nan 8.310 nan 0.000 0.495 373 D N 0.095 120.488 120.400 -0.012 0.000 2.473 373 D HA 0.664 5.283 4.640 -0.036 0.000 0.253 373 D C 0.106 176.395 176.300 -0.017 0.000 1.233 373 D CA 0.196 54.198 54.000 0.004 0.000 0.908 373 D CB 1.057 41.874 40.800 0.028 0.000 1.170 373 D HN 0.344 nan 8.370 nan 0.000 0.558 374 G N 1.884 110.669 108.800 -0.026 0.000 2.441 374 G HA2 0.010 3.948 3.960 -0.036 0.000 0.225 374 G HA3 0.010 3.948 3.960 -0.036 0.000 0.225 374 G C 0.122 174.988 174.900 -0.057 0.000 1.200 374 G CA -0.224 44.832 45.100 -0.074 0.000 0.947 374 G HN 0.422 nan 8.290 nan 0.000 0.484 375 L N 1.573 122.730 121.223 -0.110 0.000 2.043 375 L HA -0.055 4.263 4.340 -0.036 0.000 0.212 375 L C 2.570 179.454 176.870 0.023 0.000 1.075 375 L CA 3.062 57.886 54.840 -0.026 0.000 0.752 375 L CB -0.816 41.211 42.059 -0.052 0.000 0.891 375 L HN 0.710 nan 8.230 nan 0.000 0.432 376 N N -1.371 117.326 118.700 -0.006 0.000 2.520 376 N HA -0.117 4.601 4.740 -0.036 0.000 0.185 376 N C 1.202 176.725 175.510 0.022 0.000 1.068 376 N CA 1.166 54.222 53.050 0.011 0.000 0.911 376 N CB -0.586 37.897 38.487 -0.007 0.000 0.961 376 N HN 0.519 nan 8.380 nan 0.000 0.446 377 S N -1.359 114.357 115.700 0.027 0.000 2.819 377 S HA 0.246 4.695 4.470 -0.036 0.000 0.249 377 S C 0.048 174.688 174.600 0.066 0.000 1.030 377 S CA -0.874 57.349 58.200 0.039 0.000 1.052 377 S CB -0.492 62.726 63.200 0.030 0.000 1.017 377 S HN 0.185 nan 8.310 nan 0.000 0.576 378 L N 3.974 125.250 121.223 0.087 0.000 2.410 378 L HA 0.618 4.936 4.340 -0.036 0.000 0.273 378 L C -0.194 176.781 176.870 0.175 0.000 1.144 378 L CA 0.987 55.915 54.840 0.147 0.000 0.863 378 L CB 0.671 42.840 42.059 0.183 0.000 1.140 378 L HN 0.452 nan 8.230 nan 0.000 0.463 379 T N 2.611 117.287 114.554 0.203 0.000 2.912 379 T HA 0.763 5.092 4.350 -0.036 0.000 0.299 379 T C -0.858 173.992 174.700 0.250 0.000 1.052 379 T CA -0.464 61.711 62.100 0.125 0.000 0.996 379 T CB 1.404 70.312 68.868 0.067 0.000 1.070 379 T HN 0.775 nan 8.240 nan 0.000 0.465 380 Y N -0.372 119.964 120.300 0.060 0.000 2.741 380 Y HA 0.743 5.271 4.550 -0.036 0.000 0.339 380 Y C -1.840 174.095 175.900 0.058 0.000 1.226 380 Y CA -1.718 56.420 58.100 0.065 0.000 1.072 380 Y CB 1.362 39.859 38.460 0.062 0.000 1.331 380 Y HN 0.729 nan 8.280 nan 0.000 0.453 381 M N 2.503 122.230 119.600 0.212 0.000 2.326 381 M HA 0.556 5.014 4.480 -0.036 0.000 0.306 381 M C -1.440 174.990 176.300 0.216 0.000 1.054 381 M CA -1.153 54.212 55.300 0.108 0.000 0.922 381 M CB 2.428 35.074 32.600 0.077 0.000 1.632 381 M HN 0.525 nan 8.290 nan 0.000 0.436 382 V N 4.682 124.703 119.914 0.178 0.000 2.461 382 V HA 0.172 4.270 4.120 -0.036 0.000 0.275 382 V C 0.868 177.035 176.094 0.121 0.000 1.047 382 V CA 0.034 62.447 62.300 0.189 0.000 0.955 382 V CB 1.074 33.003 31.823 0.178 0.000 0.988 382 V HN 0.854 nan 8.190 nan 0.000 0.471 383 L N 3.243 124.536 121.223 0.117 0.000 2.515 383 L HA 0.453 4.771 4.340 -0.036 0.000 0.223 383 L C 0.789 177.705 176.870 0.078 0.000 1.079 383 L CA 0.494 55.388 54.840 0.090 0.000 0.857 383 L CB 0.352 42.467 42.059 0.094 0.000 1.050 383 L HN 0.730 nan 8.230 nan 0.000 0.476 384 E N -0.187 120.064 120.200 0.086 0.000 2.431 384 E HA 0.316 4.644 4.350 -0.036 0.000 0.287 384 E C -1.900 174.742 176.600 0.071 0.000 1.032 384 E CA -0.361 56.079 56.400 0.066 0.000 0.839 384 E CB 2.518 32.254 29.700 0.060 0.000 1.218 384 E HN -0.246 nan 8.360 nan 0.000 0.424 385 V N 3.523 123.465 119.914 0.046 0.000 2.444 385 V HA 0.380 4.478 4.120 -0.036 0.000 0.294 385 V C -0.673 175.411 176.094 -0.017 0.000 1.022 385 V CA -0.639 61.687 62.300 0.045 0.000 0.850 385 V CB 1.609 33.466 31.823 0.057 0.000 0.992 385 V HN 0.594 nan 8.190 nan 0.000 0.426 386 Q N 4.562 124.340 119.800 -0.038 0.000 2.322 386 Q HA 0.570 4.889 4.340 -0.036 0.000 0.265 386 Q C -0.859 175.007 176.000 -0.224 0.000 0.985 386 Q CA -0.877 54.815 55.803 -0.186 0.000 0.849 386 Q CB 2.422 31.020 28.738 -0.233 0.000 1.274 386 Q HN 0.486 nan 8.270 nan 0.000 0.449 387 R N 2.738 123.060 120.500 -0.296 0.000 2.246 387 R HA 0.376 4.694 4.340 -0.036 0.000 0.332 387 R C -1.075 175.001 176.300 -0.373 0.000 0.974 387 R CA -0.287 55.666 56.100 -0.245 0.000 0.837 387 R CB 0.406 30.614 30.300 -0.154 0.000 1.145 387 R HN 0.610 nan 8.270 nan 0.000 0.467 388 Y N 2.757 122.857 120.300 -0.334 0.000 2.567 388 Y HA 0.282 4.810 4.550 -0.037 0.000 0.333 388 Y C -1.029 174.686 175.900 -0.308 0.000 1.106 388 Y CA -2.192 55.675 58.100 -0.388 0.000 1.157 388 Y CB 1.732 39.753 38.460 -0.732 0.000 1.277 388 Y HN 0.342 nan 8.280 nan 0.000 0.490 389 P HA -0.119 nan 4.420 nan 0.000 0.220 389 P C 0.764 178.034 177.300 -0.051 0.000 1.148 389 P CA 1.622 64.694 63.100 -0.047 0.000 0.803 389 P CB 0.482 32.163 31.700 -0.031 0.000 0.782 390 L N -2.489 118.711 121.223 -0.039 0.000 2.585 390 L HA 0.171 4.489 4.340 -0.036 0.000 0.226 390 L C 0.633 177.761 176.870 0.430 0.000 1.113 390 L CA -0.101 54.834 54.840 0.158 0.000 0.876 390 L CB -0.187 42.043 42.059 0.284 0.000 1.072 390 L HN 0.061 nan 8.230 nan 0.000 0.468 391 Y N -4.654 115.735 120.300 0.149 0.000 2.814 391 Y HA 0.434 4.962 4.550 -0.036 0.000 0.348 391 Y C -0.930 174.972 175.900 0.004 0.000 1.245 391 Y CA -1.415 56.725 58.100 0.067 0.000 1.086 391 Y CB 0.595 39.091 38.460 0.060 0.000 1.373 391 Y HN -0.371 nan 8.280 nan 0.000 0.451 392 T N 2.379 116.964 114.554 0.051 0.000 2.779 392 T HA 0.434 4.762 4.350 -0.036 0.000 0.280 392 T C -1.168 173.648 174.700 0.194 0.000 0.987 392 T CA -0.804 61.287 62.100 -0.015 0.000 0.966 392 T CB 0.899 69.633 68.868 -0.223 0.000 0.933 392 T HN 0.637 nan 8.240 nan 0.000 0.442 393 K N 4.407 124.939 120.400 0.220 0.000 2.394 393 K HA 0.546 4.844 4.320 -0.036 0.000 0.260 393 K C -1.118 175.567 176.600 0.140 0.000 0.967 393 K CA -0.637 55.778 56.287 0.212 0.000 0.855 393 K CB 0.669 33.352 32.500 0.306 0.000 1.101 393 K HN 0.546 nan 8.250 nan 0.000 0.433 394 I N 3.769 124.422 120.570 0.138 0.000 2.330 394 I HA 0.163 4.311 4.170 -0.036 0.000 0.289 394 I C -0.216 175.974 176.117 0.121 0.000 1.001 394 I CA -0.641 60.738 61.300 0.131 0.000 1.193 394 I CB 1.958 40.047 38.000 0.147 0.000 1.345 394 I HN 0.518 nan 8.210 nan 0.000 0.461 395 T N 6.556 121.183 114.554 0.122 0.000 2.771 395 T HA 0.504 4.832 4.350 -0.036 0.000 0.291 395 T C -0.112 174.667 174.700 0.132 0.000 0.954 395 T CA -0.452 61.727 62.100 0.133 0.000 1.045 395 T CB 1.147 70.094 68.868 0.132 0.000 0.917 395 T HN 0.434 nan 8.240 nan 0.000 0.484 396 V N 0.521 120.513 119.914 0.130 0.000 2.962 396 V HA 0.717 4.815 4.120 -0.036 0.000 0.313 396 V C -1.039 175.142 176.094 0.145 0.000 1.099 396 V CA -1.226 61.163 62.300 0.147 0.000 0.971 396 V CB 2.339 34.233 31.823 0.118 0.000 1.028 396 V HN 0.645 nan 8.190 nan 0.000 0.430 397 D N 2.662 123.163 120.400 0.168 0.000 2.373 397 D HA 0.434 5.052 4.640 -0.036 0.000 0.227 397 D C 0.584 176.997 176.300 0.189 0.000 1.091 397 D CA -0.529 53.564 54.000 0.154 0.000 0.840 397 D CB 1.286 42.163 40.800 0.129 0.000 1.060 397 D HN 0.756 nan 8.370 nan 0.000 0.502 398 I N 1.258 121.940 120.570 0.187 0.000 3.891 398 I HA 0.521 4.669 4.170 -0.036 0.000 0.331 398 I C 0.997 177.299 176.117 0.308 0.000 1.406 398 I CA -0.439 60.993 61.300 0.222 0.000 1.139 398 I CB -0.141 37.933 38.000 0.123 0.000 1.056 398 I HN 0.436 nan 8.210 nan 0.000 0.399 399 G N 1.942 110.887 108.800 0.242 0.000 2.632 399 G HA2 -0.152 3.786 3.960 -0.036 0.000 0.224 399 G HA3 -0.152 3.786 3.960 -0.036 0.000 0.224 399 G C -0.167 174.816 174.900 0.138 0.000 1.341 399 G CA -0.140 45.076 45.100 0.194 0.000 0.880 399 G HN 0.744 nan 8.290 nan 0.000 0.566 400 T N -1.862 112.620 114.554 -0.121 0.000 2.901 400 T HA 0.752 5.080 4.350 -0.036 0.000 0.293 400 T C -3.140 170.922 174.700 -1.063 0.000 1.084 400 T CA -1.239 60.539 62.100 -0.537 0.000 1.008 400 T CB 2.208 70.903 68.868 -0.288 0.000 1.170 400 T HN 0.585 nan 8.240 nan 0.000 0.509 401 P HA 0.348 nan 4.420 nan 0.000 0.264 401 P C -0.605 176.341 177.300 -0.591 0.000 1.183 401 P CA 0.135 62.349 63.100 -1.476 0.000 0.763 401 P CB 0.442 31.541 31.700 -1.001 0.000 0.807 402 S N 0.000 115.503 115.700 -0.329 0.000 2.498 402 S HA 0.000 4.448 4.470 -0.036 0.000 0.327 402 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 402 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517