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 3i3t_1_A DATA FIRST_RESID 211 DATA SEQUENCE HVGLRNLGNT CFLNAVLQCL SSTRPLRDFC LRRDFRQEVX XXXXXQELTE DATA SEQUENCE AFADVIGALW HPDSCEAVNP TRFRAVFQKY VPSFSGYSQQ DAQEFLKLLM DATA SEQUENCE ERLHLEINRR XXXXXXXXXX XXXXXXXXXX XXXXXXXXLS DDDRANLMWK DATA SEQUENCE RYLEREDSKI VDLFVGQLKS CLKCQACGYR STTFEVFCDL SLPIPKXXXX DATA SEQUENCE XXXVSLRDCF NLFTKEEELE SENAPVCDRC RQKTRSTKKL TVQRFPRILV DATA SEQUENCE LHLNRFSASR GSIKKSSVGV DFPLQRLSLG DFASXXXXSP VYQLYALCNH DATA SEQUENCE SGSVHYGHYT ALCRCQTGWH VYNDSRVSPV SENQVASSEG YVLFYQLM 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 211 H HA 0.000 nan 4.556 nan 0.000 0.296 211 H C 0.000 175.305 175.328 -0.039 0.000 0.993 211 H CA 0.000 55.973 56.048 -0.124 0.000 1.023 211 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 212 V N 0.253 120.290 119.914 0.205 0.000 3.120 212 V HA 0.684 4.803 4.120 -0.001 0.000 0.303 212 V C 0.105 176.309 176.094 0.183 0.000 1.238 212 V CA -0.130 62.241 62.300 0.119 0.000 1.008 212 V CB 2.033 33.871 31.823 0.025 0.000 1.064 212 V HN 0.476 nan 8.190 nan 0.000 0.434 213 G N 2.572 111.453 108.800 0.135 0.000 2.753 213 G HA2 0.772 4.731 3.960 -0.001 0.000 0.285 213 G HA3 0.772 4.731 3.960 -0.001 0.000 0.285 213 G C -1.439 173.503 174.900 0.070 0.000 1.344 213 G CA -0.738 44.455 45.100 0.155 0.000 1.050 213 G HN 0.635 nan 8.290 nan 0.000 0.532 214 L N 0.185 121.441 121.223 0.055 0.000 2.362 214 L HA 0.499 4.838 4.340 -0.001 0.000 0.271 214 L C 0.362 177.247 176.870 0.025 0.000 1.002 214 L CA -0.977 53.871 54.840 0.014 0.000 0.818 214 L CB 2.091 44.133 42.059 -0.029 0.000 1.298 214 L HN 0.317 nan 8.230 nan 0.000 0.420 215 R N 1.564 122.076 120.500 0.020 0.000 2.543 215 R HA 0.104 4.444 4.340 -0.001 0.000 0.277 215 R C -0.425 175.889 176.300 0.023 0.000 1.074 215 R CA -0.181 55.937 56.100 0.029 0.000 1.076 215 R CB 0.504 30.823 30.300 0.032 0.000 0.993 215 R HN 0.577 nan 8.270 nan 0.000 0.459 216 N N 1.677 120.401 118.700 0.040 0.000 2.518 216 N HA 0.157 4.896 4.740 -0.001 0.000 0.283 216 N C 0.166 175.711 175.510 0.059 0.000 1.119 216 N CA -0.278 52.798 53.050 0.043 0.000 0.983 216 N CB 0.655 39.188 38.487 0.076 0.000 1.139 216 N HN 0.422 nan 8.380 nan 0.000 0.465 217 L N 2.118 123.381 121.223 0.066 0.000 3.229 217 L HA 0.444 4.783 4.340 -0.001 0.000 0.286 217 L C 0.257 177.263 176.870 0.226 0.000 1.239 217 L CA -0.327 54.583 54.840 0.116 0.000 1.035 217 L CB 0.699 42.806 42.059 0.080 0.000 1.408 217 L HN 0.821 nan 8.230 nan 0.000 0.593 218 G N 0.486 109.416 108.800 0.217 0.000 2.740 218 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.267 218 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.267 218 G C 0.093 175.164 174.900 0.285 0.000 0.971 218 G CA -0.285 45.020 45.100 0.343 0.000 1.288 218 G HN 0.400 nan 8.290 nan 0.000 0.615 219 N N -1.032 117.795 118.700 0.211 0.000 2.776 219 N HA -0.248 4.491 4.740 -0.001 0.000 0.250 219 N C 1.422 177.051 175.510 0.197 0.000 1.112 219 N CA 1.616 54.807 53.050 0.235 0.000 0.733 219 N CB -0.701 37.953 38.487 0.278 0.000 1.097 219 N HN 1.231 nan 8.380 nan 0.000 0.558 220 T N -3.508 111.037 114.554 -0.015 0.000 3.278 220 T HA 0.157 4.506 4.350 -0.001 0.000 0.251 220 T C 1.992 176.324 174.700 -0.613 0.000 1.039 220 T CA 0.241 62.067 62.100 -0.458 0.000 0.935 220 T CB -0.836 67.806 68.868 -0.375 0.000 1.034 220 T HN 0.499 nan 8.240 nan 0.000 0.575 221 C N 0.939 120.111 119.300 -0.213 0.000 2.422 221 C HA 0.025 4.484 4.460 -0.001 0.000 0.279 221 C C 2.287 177.171 174.990 -0.177 0.000 1.305 221 C CA 0.085 59.005 59.018 -0.163 0.000 1.757 221 C CB -2.281 25.353 27.740 -0.177 0.000 1.962 221 C HN 0.695 nan 8.230 nan 0.000 0.499 222 F N 1.698 121.661 119.950 0.021 0.000 2.250 222 F HA 0.002 4.528 4.527 -0.001 0.000 0.301 222 F C 1.971 177.532 175.800 -0.399 0.000 1.077 222 F CA 1.341 59.244 58.000 -0.162 0.000 1.348 222 F CB -0.921 38.065 39.000 -0.024 0.000 1.040 222 F HN 0.298 nan 8.300 nan 0.000 0.509 223 L N 0.242 120.737 121.223 -1.212 0.000 2.221 223 L HA 0.031 4.370 4.340 -0.001 0.000 0.202 223 L C 2.118 178.681 176.870 -0.511 0.000 1.074 223 L CA 0.958 55.100 54.840 -1.163 0.000 0.795 223 L CB -0.540 40.742 42.059 -1.295 0.000 0.960 223 L HN -0.026 nan 8.230 nan 0.000 0.458 224 N N 1.131 119.576 118.700 -0.426 0.000 2.036 224 N HA -0.220 4.519 4.740 -0.001 0.000 0.195 224 N C 1.831 177.260 175.510 -0.135 0.000 1.037 224 N CA 1.890 54.816 53.050 -0.206 0.000 0.855 224 N CB -0.644 37.764 38.487 -0.132 0.000 1.033 224 N HN 0.506 nan 8.380 nan 0.000 0.423 225 A N 0.503 123.260 122.820 -0.105 0.000 1.933 225 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 225 A C 2.544 180.105 177.584 -0.038 0.000 1.175 225 A CA 1.234 53.251 52.037 -0.033 0.000 0.628 225 A CB -0.692 18.331 19.000 0.038 0.000 0.814 225 A HN 0.129 nan 8.150 nan 0.000 0.444 226 V N -0.317 119.598 119.914 0.003 0.000 2.283 226 V HA -0.180 3.939 4.120 -0.001 0.000 0.243 226 V C 2.462 178.607 176.094 0.085 0.000 1.039 226 V CA 1.651 64.033 62.300 0.137 0.000 1.016 226 V CB -0.672 31.391 31.823 0.401 0.000 0.650 226 V HN 0.470 nan 8.190 nan 0.000 0.449 227 L N -0.003 121.263 121.223 0.073 0.000 2.021 227 L HA -0.237 4.102 4.340 -0.001 0.000 0.215 227 L C 2.603 179.390 176.870 -0.138 0.000 1.074 227 L CA 1.859 56.683 54.840 -0.027 0.000 0.760 227 L CB -1.352 40.619 42.059 -0.145 0.000 0.889 227 L HN 0.375 nan 8.230 nan 0.000 0.433 228 Q N -1.451 118.224 119.800 -0.208 0.000 2.135 228 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 228 Q C 2.485 178.284 176.000 -0.334 0.000 0.981 228 Q CA 1.971 57.558 55.803 -0.359 0.000 0.856 228 Q CB -0.832 27.615 28.738 -0.485 0.000 0.902 228 Q HN 0.555 nan 8.270 nan 0.000 0.425 229 C N 0.076 119.169 119.300 -0.344 0.000 2.457 229 C HA -0.007 4.452 4.460 -0.001 0.000 0.278 229 C C 2.839 177.559 174.990 -0.451 0.000 1.309 229 C CA 0.127 58.777 59.018 -0.613 0.000 1.735 229 C CB -1.017 26.011 27.740 -1.186 0.000 1.992 229 C HN 0.414 nan 8.230 nan 0.000 0.493 230 L N 1.113 122.237 121.223 -0.164 0.000 2.056 230 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 230 L C 2.768 179.698 176.870 0.100 0.000 1.078 230 L CA 1.821 56.729 54.840 0.115 0.000 0.749 230 L CB -0.755 41.502 42.059 0.330 0.000 0.901 230 L HN 0.418 nan 8.230 nan 0.000 0.433 231 S N -0.835 114.847 115.700 -0.030 0.000 2.423 231 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 231 S C 1.928 176.533 174.600 0.008 0.000 1.014 231 S CA 1.495 59.667 58.200 -0.047 0.000 0.965 231 S CB -0.173 62.949 63.200 -0.130 0.000 0.785 231 S HN 0.370 nan 8.310 nan 0.000 0.495 232 S N 0.933 116.628 115.700 -0.008 0.000 2.562 232 S HA 0.103 4.572 4.470 -0.001 0.000 0.221 232 S C 0.431 175.137 174.600 0.177 0.000 0.975 232 S CA 0.326 58.569 58.200 0.071 0.000 0.918 232 S CB -0.088 63.144 63.200 0.053 0.000 0.772 232 S HN 0.587 nan 8.310 nan 0.000 0.531 233 T N 2.998 117.675 114.554 0.204 0.000 2.997 233 T HA 0.248 4.597 4.350 -0.001 0.000 0.311 233 T C 1.001 175.733 174.700 0.053 0.000 1.079 233 T CA -0.308 61.885 62.100 0.155 0.000 0.982 233 T CB 0.637 69.722 68.868 0.361 0.000 1.032 233 T HN 0.230 nan 8.240 nan 0.000 0.581 234 R N 3.140 123.613 120.500 -0.046 0.000 2.083 234 R HA -0.076 4.264 4.340 -0.001 0.000 0.237 234 R C -0.496 175.811 176.300 0.011 0.000 1.137 234 R CA 1.394 57.489 56.100 -0.008 0.000 0.951 234 R CB -1.087 29.195 30.300 -0.030 0.000 0.851 234 R HN 0.438 nan 8.270 nan 0.000 0.434 235 P HA -0.149 nan 4.420 nan 0.000 0.218 235 P C 1.197 178.537 177.300 0.066 0.000 1.149 235 P CA 0.950 64.053 63.100 0.005 0.000 0.817 235 P CB 0.066 31.736 31.700 -0.051 0.000 0.785 236 L N -0.138 121.136 121.223 0.085 0.000 2.072 236 L HA 0.020 4.359 4.340 -0.001 0.000 0.205 236 L C 2.739 179.767 176.870 0.264 0.000 1.079 236 L CA 1.587 56.544 54.840 0.194 0.000 0.752 236 L CB -0.981 41.238 42.059 0.267 0.000 0.906 236 L HN -0.254 nan 8.230 nan 0.000 0.436 237 R N -0.376 120.221 120.500 0.163 0.000 2.082 237 R HA -0.198 4.141 4.340 -0.001 0.000 0.234 237 R C 1.930 178.241 176.300 0.018 0.000 1.136 237 R CA 2.141 58.289 56.100 0.079 0.000 0.935 237 R CB -0.458 29.867 30.300 0.043 0.000 0.842 237 R HN 0.400 nan 8.270 nan 0.000 0.430 238 D N 0.084 120.489 120.400 0.010 0.000 2.103 238 D HA -0.219 4.420 4.640 -0.001 0.000 0.190 238 D C 1.625 177.939 176.300 0.025 0.000 0.997 238 D CA 1.355 55.333 54.000 -0.036 0.000 0.833 238 D CB -0.598 40.196 40.800 -0.009 0.000 0.961 238 D HN 0.171 nan 8.370 nan 0.000 0.447 239 F N 1.371 121.313 119.950 -0.013 0.000 2.063 239 F HA -0.384 4.142 4.527 -0.002 0.000 0.297 239 F C 2.481 178.326 175.800 0.074 0.000 1.099 239 F CA 1.623 59.643 58.000 0.034 0.000 1.220 239 F CB -0.540 38.514 39.000 0.091 0.000 0.972 239 F HN 0.046 nan 8.300 nan 0.000 0.487 240 C N 0.157 119.596 119.300 0.232 0.000 2.462 240 C HA -0.140 4.319 4.460 -0.001 0.000 0.278 240 C C 2.825 177.804 174.990 -0.018 0.000 1.253 240 C CA 1.044 60.191 59.018 0.215 0.000 1.713 240 C CB -1.382 26.519 27.740 0.268 0.000 2.049 240 C HN 0.530 nan 8.230 nan 0.000 0.477 241 L N 0.200 121.335 121.223 -0.145 0.000 2.127 241 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 241 L C 2.695 179.398 176.870 -0.278 0.000 1.089 241 L CA 1.494 56.167 54.840 -0.277 0.000 0.757 241 L CB -0.475 41.276 42.059 -0.513 0.000 0.899 241 L HN 0.391 nan 8.230 nan 0.000 0.434 242 R N -0.366 119.967 120.500 -0.277 0.000 2.275 242 R HA 0.062 4.401 4.340 -0.001 0.000 0.199 242 R C 0.184 176.255 176.300 -0.383 0.000 0.989 242 R CA -0.087 55.839 56.100 -0.290 0.000 1.016 242 R CB 0.148 30.300 30.300 -0.246 0.000 0.918 242 R HN 0.166 nan 8.270 nan 0.000 0.473 243 R N 0.714 120.908 120.500 -0.510 0.000 3.525 243 R HA -0.181 4.158 4.340 -0.001 0.000 0.276 243 R C -0.588 175.098 176.300 -1.023 0.000 1.116 243 R CA 0.745 56.300 56.100 -0.908 0.000 0.745 243 R CB -2.017 27.910 30.300 -0.623 0.000 1.185 243 R HN 0.317 nan 8.270 nan 0.000 0.454 244 D N 0.265 120.097 120.400 -0.947 0.000 2.264 244 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 244 D C 1.718 177.571 176.300 -0.745 0.000 0.966 244 D CA 1.315 54.857 54.000 -0.763 0.000 0.864 244 D CB -0.243 40.151 40.800 -0.677 0.000 0.933 244 D HN 0.525 nan 8.370 nan 0.000 0.499 245 F N 0.669 120.171 119.950 -0.747 0.000 2.216 245 F HA 0.043 4.569 4.527 -0.002 0.000 0.300 245 F C 2.200 177.948 175.800 -0.087 0.000 1.085 245 F CA 0.400 58.270 58.000 -0.216 0.000 1.326 245 F CB -0.909 38.092 39.000 0.001 0.000 1.027 245 F HN -0.248 nan 8.300 nan 0.000 0.497 246 R N 0.343 120.583 120.500 -0.434 0.000 2.117 246 R HA -0.121 4.218 4.340 -0.001 0.000 0.243 246 R C 1.796 178.049 176.300 -0.078 0.000 1.143 246 R CA 1.816 57.817 56.100 -0.165 0.000 0.968 246 R CB -0.354 29.773 30.300 -0.289 0.000 0.863 246 R HN 0.434 nan 8.270 nan 0.000 0.444 247 Q N -0.470 119.264 119.800 -0.111 0.000 2.247 247 Q HA 0.053 4.393 4.340 -0.001 0.000 0.211 247 Q C 0.807 176.804 176.000 -0.006 0.000 0.861 247 Q CA 0.137 55.906 55.803 -0.057 0.000 0.949 247 Q CB 1.013 29.704 28.738 -0.078 0.000 1.115 247 Q HN 0.333 nan 8.270 nan 0.000 0.507 248 E N 0.730 120.954 120.200 0.041 0.000 2.268 248 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 248 E C 0.900 177.532 176.600 0.054 0.000 0.995 248 E CA 0.229 56.681 56.400 0.087 0.000 0.836 248 E CB 0.024 29.837 29.700 0.189 0.000 0.763 248 E HN -0.026 nan 8.360 nan 0.000 0.491 257 E N 0.902 121.074 120.200 -0.048 0.000 2.058 257 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 257 E C 1.585 178.198 176.600 0.023 0.000 0.997 257 E CA 1.273 57.692 56.400 0.032 0.000 0.801 257 E CB 0.271 30.058 29.700 0.145 0.000 0.746 257 E HN 0.309 nan 8.360 nan 0.000 0.450 258 L N 0.573 121.739 121.223 -0.095 0.000 2.156 258 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 258 L C 2.170 179.085 176.870 0.075 0.000 1.095 258 L CA 1.643 56.491 54.840 0.014 0.000 0.770 258 L CB -0.438 41.570 42.059 -0.084 0.000 0.914 258 L HN 0.059 nan 8.230 nan 0.000 0.439 259 T N -0.656 113.833 114.554 -0.109 0.000 2.746 259 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 259 T C 1.688 176.261 174.700 -0.211 0.000 1.039 259 T CA 1.421 63.371 62.100 -0.251 0.000 1.142 259 T CB -0.208 68.279 68.868 -0.636 0.000 0.866 259 T HN 0.352 nan 8.240 nan 0.000 0.444 260 E N 1.260 121.396 120.200 -0.106 0.000 2.153 260 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 260 E C 2.490 179.182 176.600 0.153 0.000 0.988 260 E CA 1.093 57.546 56.400 0.089 0.000 0.811 260 E CB -0.319 29.463 29.700 0.137 0.000 0.746 260 E HN 0.545 nan 8.360 nan 0.000 0.466 261 A N 0.529 123.474 122.820 0.208 0.000 1.930 261 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 261 A C 1.975 179.778 177.584 0.366 0.000 1.176 261 A CA 0.518 52.739 52.037 0.306 0.000 0.632 261 A CB -0.576 18.644 19.000 0.366 0.000 0.819 261 A HN 0.240 nan 8.150 nan 0.000 0.445 262 F N 1.251 121.347 119.950 0.243 0.000 2.010 262 F HA -0.081 4.446 4.527 -0.001 0.000 0.296 262 F C 2.582 178.354 175.800 -0.046 0.000 1.146 262 F CA 1.567 59.570 58.000 0.004 0.000 1.181 262 F CB -0.751 38.290 39.000 0.069 0.000 0.965 262 F HN 0.271 nan 8.300 nan 0.000 0.480 263 A N 0.660 123.533 122.820 0.089 0.000 1.923 263 A HA -0.390 3.929 4.320 -0.001 0.000 0.222 263 A C 1.606 179.140 177.584 -0.083 0.000 1.258 263 A CA 2.758 54.825 52.037 0.049 0.000 0.670 263 A CB -1.656 17.519 19.000 0.291 0.000 0.834 263 A HN 0.719 nan 8.150 nan 0.000 0.470 264 D N -1.583 118.798 120.400 -0.032 0.000 2.349 264 D HA 0.187 4.827 4.640 -0.001 0.000 0.214 264 D C 1.166 177.411 176.300 -0.091 0.000 1.063 264 D CA 0.571 54.544 54.000 -0.046 0.000 0.847 264 D CB -0.267 40.543 40.800 0.016 0.000 0.933 264 D HN 0.219 nan 8.370 nan 0.000 0.513 265 V N 0.639 120.437 119.914 -0.193 0.000 2.283 265 V HA -0.191 3.928 4.120 -0.001 0.000 0.243 265 V C 2.278 178.208 176.094 -0.273 0.000 1.039 265 V CA 0.862 63.013 62.300 -0.249 0.000 1.016 265 V CB -0.383 31.192 31.823 -0.414 0.000 0.650 265 V HN 0.182 nan 8.190 nan 0.000 0.449 266 I N 1.623 121.937 120.570 -0.427 0.000 2.236 266 I HA -0.230 3.939 4.170 -0.001 0.000 0.249 266 I C 2.534 178.564 176.117 -0.145 0.000 1.102 266 I CA 1.952 63.050 61.300 -0.337 0.000 1.365 266 I CB -1.973 35.751 38.000 -0.460 0.000 1.051 266 I HN 0.356 nan 8.210 nan 0.000 0.420 267 G N 0.408 109.131 108.800 -0.128 0.000 2.453 267 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 267 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 267 G C 1.850 176.782 174.900 0.053 0.000 1.201 267 G CA 1.328 46.404 45.100 -0.040 0.000 0.784 267 G HN 0.510 nan 8.290 nan 0.000 0.545 268 A N 0.464 123.290 122.820 0.011 0.000 1.958 268 A HA -0.052 4.268 4.320 -0.001 0.000 0.221 268 A C 2.352 179.961 177.584 0.041 0.000 1.178 268 A CA 1.562 53.615 52.037 0.026 0.000 0.642 268 A CB -0.446 18.551 19.000 -0.006 0.000 0.816 268 A HN 0.389 nan 8.150 nan 0.000 0.453 269 L N -2.650 118.591 121.223 0.031 0.000 2.552 269 L HA -0.070 4.269 4.340 -0.001 0.000 0.227 269 L C 2.106 179.059 176.870 0.138 0.000 1.146 269 L CA 0.342 55.209 54.840 0.045 0.000 0.858 269 L CB -0.265 41.783 42.059 -0.019 0.000 0.969 269 L HN 0.797 nan 8.230 nan 0.000 0.451 270 W N 0.391 121.686 121.300 -0.008 0.000 2.558 270 W HA -0.042 4.618 4.660 0.001 0.000 0.317 270 W C 0.764 177.431 176.519 0.246 0.000 1.139 270 W CA 1.033 58.411 57.345 0.056 0.000 1.408 270 W CB 0.106 29.544 29.460 -0.037 0.000 1.184 270 W HN -0.021 nan 8.180 nan 0.000 0.481 271 H N 1.199 119.964 119.070 -0.508 0.000 2.572 271 H HA 0.356 4.912 4.556 -0.000 0.000 0.248 271 H C -2.204 172.920 175.328 -0.340 0.000 1.397 271 H CA -2.725 52.929 56.048 -0.656 0.000 1.319 271 H CB -0.377 28.785 29.762 -1.001 0.000 1.452 271 H HN -0.058 nan 8.280 nan 0.000 0.535 272 P HA 0.096 nan 4.420 nan 0.000 0.280 272 P C 0.158 177.310 177.300 -0.248 0.000 1.244 272 P CA -0.440 62.533 63.100 -0.212 0.000 0.784 272 P CB 1.981 33.543 31.700 -0.230 0.000 0.913 273 D N 0.723 121.038 120.400 -0.142 0.000 2.154 273 D HA -0.081 4.558 4.640 -0.001 0.000 0.211 273 D C 0.990 177.222 176.300 -0.113 0.000 0.977 273 D CA 0.777 54.703 54.000 -0.123 0.000 0.869 273 D CB -1.328 39.431 40.800 -0.069 0.000 1.022 273 D HN 0.431 nan 8.370 nan 0.000 0.461 274 S N -0.950 114.703 115.700 -0.079 0.000 2.617 274 S HA 0.092 4.562 4.470 -0.001 0.000 0.255 274 S C 1.174 175.728 174.600 -0.076 0.000 1.318 274 S CA -0.365 57.798 58.200 -0.061 0.000 0.978 274 S CB 1.012 64.190 63.200 -0.036 0.000 0.961 274 S HN 0.424 nan 8.310 nan 0.000 0.582 275 C N 0.763 120.035 119.300 -0.047 0.000 2.791 275 C HA 0.326 4.786 4.460 -0.001 0.000 0.270 275 C C 0.826 175.806 174.990 -0.016 0.000 1.257 275 C CA -0.314 58.683 59.018 -0.035 0.000 1.699 275 C CB -1.580 26.150 27.740 -0.016 0.000 1.904 275 C HN 0.781 nan 8.230 nan 0.000 0.603 276 E N 1.618 121.810 120.200 -0.014 0.000 2.653 276 E HA 0.056 4.405 4.350 -0.001 0.000 0.264 276 E C 0.414 177.015 176.600 0.003 0.000 0.949 276 E CA 0.375 56.774 56.400 -0.002 0.000 0.953 276 E CB 0.482 30.181 29.700 -0.002 0.000 0.925 276 E HN 0.553 nan 8.360 nan 0.000 0.475 277 A N 3.276 126.104 122.820 0.013 0.000 2.366 277 A HA 0.258 4.577 4.320 -0.001 0.000 0.249 277 A C 0.116 177.709 177.584 0.015 0.000 1.084 277 A CA -0.564 51.486 52.037 0.021 0.000 0.794 277 A CB 0.639 19.657 19.000 0.030 0.000 1.034 277 A HN 0.369 nan 8.150 nan 0.000 0.491 278 V N 2.127 122.048 119.914 0.011 0.000 2.732 278 V HA 0.142 4.261 4.120 -0.001 0.000 0.297 278 V C 0.424 176.524 176.094 0.010 0.000 1.060 278 V CA -0.505 61.797 62.300 0.004 0.000 1.038 278 V CB 1.248 33.063 31.823 -0.014 0.000 1.003 278 V HN 0.893 nan 8.190 nan 0.000 0.481 279 N N 5.422 124.133 118.700 0.018 0.000 2.444 279 N HA 0.409 5.148 4.740 -0.001 0.000 0.262 279 N C -2.173 173.365 175.510 0.047 0.000 0.974 279 N CA -1.797 51.272 53.050 0.033 0.000 0.933 279 N CB 1.930 40.440 38.487 0.039 0.000 1.137 279 N HN 0.363 nan 8.380 nan 0.000 0.498 280 P HA 0.229 nan 4.420 nan 0.000 0.262 280 P C 0.648 178.045 177.300 0.162 0.000 1.651 280 P CA -0.139 63.028 63.100 0.111 0.000 1.119 280 P CB 0.411 32.166 31.700 0.091 0.000 1.552 281 T N 0.867 115.488 114.554 0.112 0.000 2.607 281 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 281 T C 1.939 176.712 174.700 0.122 0.000 1.049 281 T CA 1.855 64.016 62.100 0.102 0.000 1.162 281 T CB -0.229 68.689 68.868 0.082 0.000 0.863 281 T HN 0.124 nan 8.240 nan 0.000 0.424 282 R N 0.865 121.445 120.500 0.133 0.000 2.083 282 R HA -0.065 4.274 4.340 -0.001 0.000 0.237 282 R C 2.029 178.432 176.300 0.172 0.000 1.137 282 R CA 1.664 57.845 56.100 0.134 0.000 0.951 282 R CB -1.282 29.095 30.300 0.130 0.000 0.851 282 R HN 0.475 nan 8.270 nan 0.000 0.434 283 F N 1.237 121.247 119.950 0.101 0.000 2.126 283 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 283 F C 2.326 178.249 175.800 0.205 0.000 1.096 283 F CA 1.926 60.013 58.000 0.146 0.000 1.255 283 F CB -0.329 38.743 39.000 0.120 0.000 0.997 283 F HN 0.026 nan 8.300 nan 0.000 0.479 284 R N 0.795 121.303 120.500 0.014 0.000 2.092 284 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 284 R C 2.311 178.625 176.300 0.022 0.000 1.119 284 R CA 1.217 57.303 56.100 -0.023 0.000 0.970 284 R CB -0.782 29.565 30.300 0.079 0.000 0.864 284 R HN 0.418 nan 8.270 nan 0.000 0.440 285 A N 0.493 123.333 122.820 0.033 0.000 1.892 285 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 285 A C 2.327 179.915 177.584 0.006 0.000 1.188 285 A CA 1.903 53.956 52.037 0.027 0.000 0.631 285 A CB -0.634 18.390 19.000 0.039 0.000 0.822 285 A HN 0.222 nan 8.150 nan 0.000 0.447 286 V N -1.370 118.552 119.914 0.012 0.000 2.283 286 V HA -0.193 3.926 4.120 -0.001 0.000 0.243 286 V C 2.231 178.363 176.094 0.064 0.000 1.039 286 V CA 1.896 64.230 62.300 0.056 0.000 1.016 286 V CB -1.079 30.821 31.823 0.129 0.000 0.650 286 V HN 0.600 nan 8.190 nan 0.000 0.449 287 F N 2.007 121.816 119.950 -0.235 0.000 2.063 287 F HA -0.349 4.177 4.527 -0.000 0.000 0.298 287 F C 2.713 178.483 175.800 -0.049 0.000 1.105 287 F CA 2.637 60.511 58.000 -0.210 0.000 1.215 287 F CB -0.472 38.288 39.000 -0.400 0.000 0.972 287 F HN 0.352 nan 8.300 nan 0.000 0.483 288 Q N 0.201 119.990 119.800 -0.019 0.000 2.369 288 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 288 Q C 2.027 177.929 176.000 -0.162 0.000 0.963 288 Q CA 1.322 57.067 55.803 -0.098 0.000 0.894 288 Q CB -0.484 28.317 28.738 0.105 0.000 0.965 288 Q HN 0.516 nan 8.270 nan 0.000 0.475 289 K N 1.006 121.297 120.400 -0.181 0.000 2.009 289 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 289 K C 1.192 177.538 176.600 -0.423 0.000 1.049 289 K CA 1.669 57.774 56.287 -0.304 0.000 0.929 289 K CB -0.319 31.951 32.500 -0.383 0.000 0.714 289 K HN 0.284 nan 8.250 nan 0.000 0.440 290 Y N -0.446 119.719 120.300 -0.225 0.000 2.583 290 Y HA 0.137 4.686 4.550 -0.002 0.000 0.293 290 Y C 0.017 175.721 175.900 -0.327 0.000 1.157 290 Y CA 0.045 58.002 58.100 -0.237 0.000 1.315 290 Y CB 0.742 39.075 38.460 -0.211 0.000 1.021 290 Y HN -0.176 nan 8.280 nan 0.000 0.536 291 V N 2.010 121.707 119.914 -0.363 0.000 2.554 291 V HA 0.153 4.272 4.120 -0.001 0.000 0.258 291 V C -1.856 174.110 176.094 -0.212 0.000 0.919 291 V CA -1.114 60.939 62.300 -0.411 0.000 0.910 291 V CB 1.268 32.524 31.823 -0.945 0.000 1.100 291 V HN -0.027 nan 8.190 nan 0.000 0.491 292 P HA -0.135 nan 4.420 nan 0.000 0.221 292 P C 1.716 179.047 177.300 0.051 0.000 1.145 292 P CA 1.514 64.593 63.100 -0.035 0.000 0.795 292 P CB 0.192 31.866 31.700 -0.042 0.000 0.775 293 S N -1.689 114.073 115.700 0.103 0.000 2.500 293 S HA -0.089 4.380 4.470 -0.001 0.000 0.239 293 S C 1.160 175.905 174.600 0.242 0.000 0.989 293 S CA 0.654 58.953 58.200 0.166 0.000 0.951 293 S CB -1.227 62.088 63.200 0.192 0.000 0.759 293 S HN -0.026 nan 8.310 nan 0.000 0.523 294 F N 3.024 122.995 119.950 0.034 0.000 2.668 294 F HA 0.410 4.936 4.527 -0.002 0.000 0.297 294 F C 1.256 177.122 175.800 0.109 0.000 1.124 294 F CA -1.171 56.910 58.000 0.136 0.000 1.353 294 F CB -0.218 39.015 39.000 0.389 0.000 0.992 294 F HN 0.246 nan 8.300 nan 0.000 0.524 295 S N -0.624 115.166 115.700 0.151 0.000 2.614 295 S HA 0.739 5.208 4.470 -0.001 0.000 0.265 295 S C 0.695 175.318 174.600 0.037 0.000 1.303 295 S CA 0.242 58.487 58.200 0.076 0.000 1.000 295 S CB 1.393 64.621 63.200 0.046 0.000 0.935 295 S HN 0.767 nan 8.310 nan 0.000 0.551 296 G N 1.104 109.898 108.800 -0.011 0.000 2.482 296 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.214 296 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.214 296 G C -0.474 174.353 174.900 -0.122 0.000 1.271 296 G CA 0.132 45.258 45.100 0.043 0.000 0.944 296 G HN 1.056 nan 8.290 nan 0.000 0.568 297 Y N 1.173 121.525 120.300 0.088 0.000 2.825 297 Y HA 0.440 4.989 4.550 -0.002 0.000 0.259 297 Y C 1.434 177.397 175.900 0.105 0.000 1.113 297 Y CA 0.250 58.414 58.100 0.107 0.000 1.241 297 Y CB 0.456 38.966 38.460 0.082 0.000 1.331 297 Y HN 0.729 nan 8.280 nan 0.000 0.570 298 S N 0.919 116.721 115.700 0.171 0.000 2.572 298 S HA 0.156 4.625 4.470 -0.001 0.000 0.279 298 S C 0.160 174.820 174.600 0.099 0.000 1.341 298 S CA -0.797 57.466 58.200 0.105 0.000 1.043 298 S CB 0.956 64.170 63.200 0.023 0.000 0.887 298 S HN 0.287 nan 8.310 nan 0.000 0.516 299 Q N 0.953 120.825 119.800 0.120 0.000 2.535 299 Q HA 0.378 4.717 4.340 -0.001 0.000 0.228 299 Q C -0.288 175.667 176.000 -0.075 0.000 1.062 299 Q CA 0.002 55.892 55.803 0.145 0.000 0.967 299 Q CB 0.272 29.128 28.738 0.197 0.000 1.273 299 Q HN 0.710 nan 8.270 nan 0.000 0.554 300 Q N -0.418 119.292 119.800 -0.150 0.000 2.687 300 Q HA 0.136 4.476 4.340 -0.001 0.000 0.295 300 Q C -1.974 173.937 176.000 -0.147 0.000 0.920 300 Q CA -0.495 55.036 55.803 -0.453 0.000 0.766 300 Q CB 1.821 29.783 28.738 -1.292 0.000 1.467 300 Q HN 0.537 nan 8.270 nan 0.000 0.415 301 D N 0.392 120.756 120.400 -0.061 0.000 2.312 301 D HA 0.321 4.960 4.640 -0.001 0.000 0.252 301 D C 0.133 176.556 176.300 0.205 0.000 1.150 301 D CA 0.512 54.624 54.000 0.188 0.000 0.870 301 D CB 1.788 42.715 40.800 0.210 0.000 1.153 301 D HN 0.692 nan 8.370 nan 0.000 0.457 302 A N 3.985 126.899 122.820 0.157 0.000 1.930 302 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 302 A C 1.938 179.612 177.584 0.149 0.000 1.175 302 A CA 1.839 53.877 52.037 0.000 0.000 0.627 302 A CB -0.403 18.265 19.000 -0.554 0.000 0.815 302 A HN 0.690 nan 8.150 nan 0.000 0.443 303 Q N -0.013 119.843 119.800 0.094 0.000 2.311 303 Q HA -0.050 4.289 4.340 -0.001 0.000 0.203 303 Q C 1.687 177.632 176.000 -0.092 0.000 0.954 303 Q CA 1.775 57.492 55.803 -0.144 0.000 0.885 303 Q CB -0.321 28.067 28.738 -0.585 0.000 0.963 303 Q HN 0.742 nan 8.270 nan 0.000 0.471 304 E N -0.248 119.990 120.200 0.064 0.000 2.028 304 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 304 E C 1.584 178.265 176.600 0.134 0.000 0.984 304 E CA 0.952 57.425 56.400 0.122 0.000 0.800 304 E CB -0.284 29.571 29.700 0.259 0.000 0.758 304 E HN 0.463 nan 8.360 nan 0.000 0.448 305 F N 1.897 121.925 119.950 0.131 0.000 2.065 305 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 305 F C 2.082 177.848 175.800 -0.055 0.000 1.112 305 F CA 1.860 59.872 58.000 0.020 0.000 1.212 305 F CB -0.643 38.498 39.000 0.235 0.000 0.975 305 F HN 0.199 nan 8.300 nan 0.000 0.476 306 L N 0.658 121.769 121.223 -0.186 0.000 2.191 306 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 306 L C 2.284 178.961 176.870 -0.322 0.000 1.103 306 L CA 1.923 56.564 54.840 -0.331 0.000 0.769 306 L CB -0.951 41.053 42.059 -0.091 0.000 0.908 306 L HN 0.267 nan 8.230 nan 0.000 0.438 307 K N -1.032 119.227 120.400 -0.234 0.000 2.076 307 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 307 K C 1.789 178.282 176.600 -0.179 0.000 1.051 307 K CA 0.907 57.074 56.287 -0.200 0.000 0.949 307 K CB -0.005 32.406 32.500 -0.148 0.000 0.726 307 K HN 0.266 nan 8.250 nan 0.000 0.443 308 L N 1.264 122.382 121.223 -0.176 0.000 2.478 308 L HA -0.033 4.306 4.340 -0.001 0.000 0.223 308 L C 1.845 178.642 176.870 -0.123 0.000 1.140 308 L CA 0.875 55.627 54.840 -0.147 0.000 0.842 308 L CB -0.637 41.311 42.059 -0.185 0.000 0.953 308 L HN 0.250 nan 8.230 nan 0.000 0.452 309 L N -0.949 120.143 121.223 -0.218 0.000 2.071 309 L HA -0.055 4.284 4.340 -0.001 0.000 0.201 309 L C 2.398 179.136 176.870 -0.220 0.000 1.076 309 L CA 1.432 56.148 54.840 -0.207 0.000 0.755 309 L CB -0.372 41.353 42.059 -0.556 0.000 0.915 309 L HN 0.123 nan 8.230 nan 0.000 0.445 310 M N -0.297 119.142 119.600 -0.269 0.000 2.103 310 M HA -0.325 4.154 4.480 -0.001 0.000 0.255 310 M C 2.138 178.371 176.300 -0.111 0.000 1.074 310 M CA 2.336 57.505 55.300 -0.218 0.000 1.090 310 M CB -0.667 31.774 32.600 -0.266 0.000 1.325 310 M HN 0.385 nan 8.290 nan 0.000 0.403 311 E N -0.577 119.566 120.200 -0.096 0.000 2.097 311 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 311 E C 2.076 178.662 176.600 -0.022 0.000 1.000 311 E CA 1.340 57.724 56.400 -0.027 0.000 0.804 311 E CB -0.185 29.488 29.700 -0.045 0.000 0.740 311 E HN 0.280 nan 8.360 nan 0.000 0.454 312 R N 0.506 120.955 120.500 -0.084 0.000 2.075 312 R HA -0.062 4.277 4.340 -0.001 0.000 0.226 312 R C 2.076 178.287 176.300 -0.148 0.000 1.114 312 R CA 0.674 56.694 56.100 -0.132 0.000 0.972 312 R CB -0.546 29.658 30.300 -0.159 0.000 0.869 312 R HN 0.060 nan 8.270 nan 0.000 0.437 313 L N 0.348 121.486 121.223 -0.142 0.000 1.956 313 L HA -0.209 4.130 4.340 -0.001 0.000 0.216 313 L C 2.230 179.066 176.870 -0.057 0.000 1.073 313 L CA 2.375 57.125 54.840 -0.149 0.000 0.762 313 L CB -1.514 40.415 42.059 -0.216 0.000 0.889 313 L HN 0.369 nan 8.230 nan 0.000 0.433 314 H N -0.979 118.025 119.070 -0.111 0.000 2.325 314 H HA -0.253 4.302 4.556 -0.001 0.000 0.293 314 H C 2.092 177.375 175.328 -0.076 0.000 1.106 314 H CA 2.463 58.466 56.048 -0.075 0.000 1.247 314 H CB -0.413 29.313 29.762 -0.059 0.000 1.359 314 H HN 0.173 nan 8.280 nan 0.000 0.488 315 L N 0.796 121.907 121.223 -0.187 0.000 2.027 315 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 315 L C 2.176 178.926 176.870 -0.200 0.000 1.074 315 L CA 2.039 56.726 54.840 -0.254 0.000 0.745 315 L CB -0.528 41.434 42.059 -0.162 0.000 0.898 315 L HN 0.449 nan 8.230 nan 0.000 0.433 316 E N -0.553 119.549 120.200 -0.163 0.000 2.274 316 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 316 E C 1.748 178.309 176.600 -0.064 0.000 0.996 316 E CA 1.381 57.703 56.400 -0.130 0.000 0.840 316 E CB -0.104 29.497 29.700 -0.165 0.000 0.772 316 E HN 0.722 nan 8.360 nan 0.000 0.491 317 I N -2.059 118.484 120.570 -0.045 0.000 4.025 317 I HA 0.217 4.386 4.170 -0.001 0.000 0.336 317 I C 0.339 176.466 176.117 0.017 0.000 1.390 317 I CA -0.685 60.649 61.300 0.058 0.000 1.099 317 I CB 0.169 38.286 38.000 0.194 0.000 1.049 317 I HN -0.228 nan 8.210 nan 0.000 0.394 318 N N 3.031 121.663 118.700 -0.114 0.000 2.359 318 N HA -0.019 4.721 4.740 -0.001 0.000 0.261 318 N C 0.923 176.386 175.510 -0.079 0.000 1.267 318 N CA 0.554 53.505 53.050 -0.165 0.000 0.864 318 N CB 0.757 39.049 38.487 -0.326 0.000 1.063 318 N HN 0.366 nan 8.380 nan 0.000 0.474 319 R N 2.338 122.806 120.500 -0.053 0.000 2.093 319 R HA 0.078 4.417 4.340 -0.001 0.000 0.224 319 R C 0.627 176.890 176.300 -0.061 0.000 1.101 319 R CA 0.890 56.969 56.100 -0.035 0.000 0.979 319 R CB 0.205 30.491 30.300 -0.023 0.000 0.877 319 R HN 0.497 nan 8.270 nan 0.000 0.441 350 S N 2.509 118.239 115.700 0.049 0.000 2.585 350 S HA 0.383 4.852 4.470 -0.001 0.000 0.277 350 S C 0.743 175.388 174.600 0.074 0.000 1.241 350 S CA -0.162 58.070 58.200 0.053 0.000 1.041 350 S CB 0.938 64.159 63.200 0.035 0.000 0.987 350 S HN 0.685 nan 8.310 nan 0.000 0.512 351 D N 3.083 123.544 120.400 0.103 0.000 2.160 351 D HA -0.156 4.483 4.640 -0.001 0.000 0.189 351 D C 1.166 177.533 176.300 0.110 0.000 1.003 351 D CA 2.202 56.316 54.000 0.191 0.000 0.846 351 D CB -0.498 40.419 40.800 0.195 0.000 0.949 351 D HN 0.781 nan 8.370 nan 0.000 0.446 352 D N -0.306 120.114 120.400 0.033 0.000 2.263 352 D HA -0.095 4.544 4.640 -0.001 0.000 0.208 352 D C 1.331 177.573 176.300 -0.097 0.000 0.971 352 D CA 0.846 54.810 54.000 -0.061 0.000 0.867 352 D CB -0.034 40.749 40.800 -0.029 0.000 0.929 352 D HN 0.257 nan 8.370 nan 0.000 0.492 353 D N -0.495 119.880 120.400 -0.042 0.000 2.162 353 D HA 0.049 4.689 4.640 -0.001 0.000 0.205 353 D C 1.966 178.241 176.300 -0.041 0.000 0.964 353 D CA 0.476 54.459 54.000 -0.028 0.000 0.847 353 D CB 0.227 41.031 40.800 0.007 0.000 0.988 353 D HN 0.005 nan 8.370 nan 0.000 0.480 354 R N 0.729 121.214 120.500 -0.025 0.000 2.083 354 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 354 R C 2.231 178.415 176.300 -0.194 0.000 1.137 354 R CA 1.163 57.260 56.100 -0.006 0.000 0.951 354 R CB -0.459 29.940 30.300 0.165 0.000 0.851 354 R HN 0.111 nan 8.270 nan 0.000 0.434 355 A N 2.419 124.888 122.820 -0.585 0.000 1.863 355 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 355 A C 1.793 179.203 177.584 -0.290 0.000 1.233 355 A CA 2.261 53.764 52.037 -0.891 0.000 0.655 355 A CB -0.836 17.599 19.000 -0.942 0.000 0.839 355 A HN 0.348 nan 8.150 nan 0.000 0.454 356 N N 0.112 118.717 118.700 -0.159 0.000 2.166 356 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 356 N C 1.628 177.197 175.510 0.097 0.000 1.019 356 N CA 1.164 54.225 53.050 0.019 0.000 0.856 356 N CB -0.607 37.881 38.487 0.001 0.000 0.993 356 N HN 0.465 nan 8.380 nan 0.000 0.426 357 L N 0.462 121.705 121.223 0.034 0.000 2.017 357 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 357 L C 1.801 178.716 176.870 0.076 0.000 1.073 357 L CA 1.508 56.378 54.840 0.050 0.000 0.745 357 L CB -0.384 41.695 42.059 0.034 0.000 0.894 357 L HN 0.158 nan 8.230 nan 0.000 0.432 358 M N -1.612 118.035 119.600 0.079 0.000 2.229 358 M HA -0.271 4.208 4.480 -0.001 0.000 0.264 358 M C 2.167 178.576 176.300 0.181 0.000 1.063 358 M CA 1.353 56.724 55.300 0.119 0.000 1.114 358 M CB -1.036 31.640 32.600 0.127 0.000 1.387 358 M HN 0.540 nan 8.290 nan 0.000 0.420 359 W N 2.112 123.404 121.300 -0.013 0.000 2.355 359 W HA -0.202 4.457 4.660 -0.002 0.000 0.309 359 W C 1.819 178.392 176.519 0.090 0.000 1.206 359 W CA 1.310 58.672 57.345 0.027 0.000 1.284 359 W CB -0.106 29.329 29.460 -0.041 0.000 1.145 359 W HN 0.211 nan 8.180 nan 0.000 0.502 360 K N 0.082 120.517 120.400 0.059 0.000 2.103 360 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 360 K C 2.069 178.623 176.600 -0.078 0.000 1.052 360 K CA 0.888 57.144 56.287 -0.052 0.000 0.945 360 K CB -0.366 32.151 32.500 0.028 0.000 0.722 360 K HN 0.118 nan 8.250 nan 0.000 0.443 361 R N 0.161 120.652 120.500 -0.015 0.000 2.103 361 R HA -0.211 4.129 4.340 -0.001 0.000 0.242 361 R C 2.335 178.604 176.300 -0.051 0.000 1.142 361 R CA 1.812 57.903 56.100 -0.016 0.000 0.960 361 R CB -0.512 29.807 30.300 0.031 0.000 0.858 361 R HN 0.301 nan 8.270 nan 0.000 0.439 362 Y N 1.439 121.641 120.300 -0.162 0.000 2.163 362 Y HA -0.116 4.433 4.550 -0.001 0.000 0.288 362 Y C 1.884 177.611 175.900 -0.290 0.000 1.136 362 Y CA 1.341 59.310 58.100 -0.218 0.000 1.147 362 Y CB -0.312 37.985 38.460 -0.272 0.000 0.987 362 Y HN -0.061 nan 8.280 nan 0.000 0.509 363 L N 0.397 121.297 121.223 -0.538 0.000 2.549 363 L HA -0.144 4.195 4.340 -0.001 0.000 0.229 363 L C 1.850 178.514 176.870 -0.344 0.000 1.158 363 L CA 1.126 55.652 54.840 -0.525 0.000 0.842 363 L CB -0.415 41.385 42.059 -0.432 0.000 0.952 363 L HN 0.374 nan 8.230 nan 0.000 0.452 364 E N 0.099 120.137 120.200 -0.271 0.000 2.318 364 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 364 E C 1.907 178.399 176.600 -0.180 0.000 0.998 364 E CA 0.443 56.737 56.400 -0.177 0.000 0.859 364 E CB 0.321 29.952 29.700 -0.114 0.000 0.812 364 E HN 0.563 nan 8.360 nan 0.000 0.492 365 R N -0.207 120.149 120.500 -0.241 0.000 2.316 365 R HA 0.200 4.539 4.340 -0.001 0.000 0.201 365 R C 0.054 176.196 176.300 -0.264 0.000 0.888 365 R CA 0.040 56.013 56.100 -0.212 0.000 1.041 365 R CB 0.418 30.628 30.300 -0.150 0.000 1.115 365 R HN -0.139 nan 8.270 nan 0.000 0.559 366 E N 1.813 121.746 120.200 -0.445 0.000 2.185 366 E HA 0.315 4.665 4.350 -0.001 0.000 0.261 366 E C -1.590 174.779 176.600 -0.385 0.000 0.879 366 E CA -0.557 55.624 56.400 -0.364 0.000 0.756 366 E CB 1.926 31.314 29.700 -0.520 0.000 1.152 366 E HN 0.100 nan 8.360 nan 0.000 0.416 367 D N 1.410 121.728 120.400 -0.135 0.000 2.804 367 D HA 0.356 4.995 4.640 -0.001 0.000 0.209 367 D C -1.346 174.947 176.300 -0.011 0.000 1.314 367 D CA -0.200 53.737 54.000 -0.106 0.000 0.894 367 D CB 0.928 41.637 40.800 -0.151 0.000 1.615 367 D HN 0.393 nan 8.370 nan 0.000 0.571 368 S N 2.458 118.174 115.700 0.027 0.000 2.655 368 S HA 0.302 4.771 4.470 -0.001 0.000 0.266 368 S C 0.414 174.990 174.600 -0.039 0.000 1.149 368 S CA -0.889 57.333 58.200 0.036 0.000 0.818 368 S CB 1.296 64.583 63.200 0.144 0.000 1.130 368 S HN 0.271 nan 8.310 nan 0.000 0.476 369 K N 0.317 120.631 120.400 -0.143 0.000 2.209 369 K HA 0.207 4.526 4.320 -0.001 0.000 0.204 369 K C 1.575 178.016 176.600 -0.265 0.000 1.048 369 K CA 1.653 57.724 56.287 -0.361 0.000 0.940 369 K CB -0.709 31.171 32.500 -1.033 0.000 0.729 369 K HN 0.636 nan 8.250 nan 0.000 0.451 370 I N -0.506 120.006 120.570 -0.098 0.000 2.439 370 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 370 I C 1.707 177.840 176.117 0.026 0.000 1.139 370 I CA 0.553 61.875 61.300 0.037 0.000 1.438 370 I CB 0.074 38.147 38.000 0.121 0.000 1.085 370 I HN -0.054 nan 8.210 nan 0.000 0.427 371 V N 0.500 120.402 119.914 -0.020 0.000 2.307 371 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 371 V C 2.053 178.153 176.094 0.010 0.000 1.045 371 V CA 1.827 64.135 62.300 0.013 0.000 1.024 371 V CB -0.758 31.079 31.823 0.023 0.000 0.651 371 V HN 0.360 nan 8.190 nan 0.000 0.449 372 D N 0.461 120.838 120.400 -0.038 0.000 2.160 372 D HA -0.198 4.441 4.640 -0.001 0.000 0.189 372 D C 2.041 178.276 176.300 -0.108 0.000 1.003 372 D CA 1.477 55.447 54.000 -0.050 0.000 0.846 372 D CB -0.389 40.354 40.800 -0.096 0.000 0.949 372 D HN 0.195 nan 8.370 nan 0.000 0.446 373 L N -0.866 120.184 121.223 -0.289 0.000 2.023 373 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 373 L C 2.103 178.733 176.870 -0.399 0.000 1.073 373 L CA 1.510 56.041 54.840 -0.516 0.000 0.745 373 L CB -1.111 40.282 42.059 -1.111 0.000 0.900 373 L HN 0.049 nan 8.230 nan 0.000 0.435 374 F N -2.043 117.923 119.950 0.027 0.000 2.704 374 F HA 0.237 4.763 4.527 -0.002 0.000 0.304 374 F C 0.761 176.539 175.800 -0.037 0.000 1.094 374 F CA -0.520 57.496 58.000 0.027 0.000 1.275 374 F CB -0.201 38.799 39.000 -0.000 0.000 1.073 374 F HN -0.330 nan 8.300 nan 0.000 0.586 375 V N 0.026 119.982 119.914 0.070 0.000 2.612 375 V HA 0.875 4.994 4.120 -0.001 0.000 0.301 375 V C 0.429 176.397 176.094 -0.210 0.000 1.046 375 V CA -0.393 61.851 62.300 -0.095 0.000 0.946 375 V CB 1.212 33.038 31.823 0.005 0.000 1.003 375 V HN 0.260 nan 8.190 nan 0.000 0.459 376 G N 2.781 111.131 108.800 -0.750 0.000 2.749 376 G HA2 0.637 4.596 3.960 -0.001 0.000 0.300 376 G HA3 0.637 4.596 3.960 -0.001 0.000 0.300 376 G C -1.735 172.608 174.900 -0.929 0.000 1.352 376 G CA -0.450 44.115 45.100 -0.891 0.000 0.789 376 G HN 0.626 nan 8.290 nan 0.000 0.509 377 Q N -0.660 118.862 119.800 -0.463 0.000 2.359 377 Q HA 0.687 5.026 4.340 -0.001 0.000 0.274 377 Q C -1.551 174.598 176.000 0.248 0.000 1.074 377 Q CA -0.676 55.096 55.803 -0.052 0.000 0.810 377 Q CB 2.310 30.968 28.738 -0.134 0.000 1.342 377 Q HN 0.492 nan 8.270 nan 0.000 0.427 378 L N 1.921 123.343 121.223 0.332 0.000 2.304 378 L HA 0.675 5.014 4.340 -0.001 0.000 0.268 378 L C -0.658 176.354 176.870 0.237 0.000 1.010 378 L CA -0.909 54.082 54.840 0.252 0.000 0.813 378 L CB 1.991 44.151 42.059 0.170 0.000 1.315 378 L HN 0.567 nan 8.230 nan 0.000 0.445 379 K N 0.838 121.293 120.400 0.090 0.000 2.443 379 K HA 0.535 4.855 4.320 -0.001 0.000 0.252 379 K C -1.417 175.058 176.600 -0.209 0.000 0.933 379 K CA -0.387 55.814 56.287 -0.144 0.000 0.792 379 K CB 1.902 34.407 32.500 0.007 0.000 1.185 379 K HN 0.663 nan 8.250 nan 0.000 0.425 380 S N 2.494 118.007 115.700 -0.313 0.000 2.659 380 S HA 0.394 4.863 4.470 -0.001 0.000 0.312 380 S C -0.056 174.380 174.600 -0.274 0.000 1.114 380 S CA -0.907 57.147 58.200 -0.244 0.000 1.063 380 S CB -0.041 63.042 63.200 -0.195 0.000 0.996 380 S HN 0.670 nan 8.310 nan 0.000 0.478 381 C N 3.507 122.673 119.300 -0.223 0.000 2.347 381 C HA 0.785 5.244 4.460 -0.001 0.000 0.353 381 C C 0.074 174.966 174.990 -0.164 0.000 1.273 381 C CA -1.035 57.860 59.018 -0.205 0.000 1.861 381 C CB -0.888 26.751 27.740 -0.168 0.000 2.420 381 C HN 0.889 nan 8.230 nan 0.000 0.542 382 L N 3.748 124.869 121.223 -0.170 0.000 2.282 382 L HA 0.556 4.895 4.340 -0.001 0.000 0.288 382 L C -0.238 176.543 176.870 -0.147 0.000 1.033 382 L CA 0.041 54.801 54.840 -0.132 0.000 0.807 382 L CB 0.563 42.555 42.059 -0.111 0.000 1.209 382 L HN 0.777 nan 8.230 nan 0.000 0.423 383 K N 4.806 125.146 120.400 -0.099 0.000 2.270 383 K HA 0.442 4.762 4.320 -0.001 0.000 0.255 383 K C -1.210 175.374 176.600 -0.026 0.000 0.936 383 K CA -0.690 55.549 56.287 -0.079 0.000 0.809 383 K CB 1.820 34.283 32.500 -0.062 0.000 1.131 383 K HN 0.672 nan 8.250 nan 0.000 0.427 384 C N 3.000 122.310 119.300 0.016 0.000 2.369 384 C HA 0.151 4.610 4.460 -0.001 0.000 0.358 384 C C 1.140 176.151 174.990 0.034 0.000 1.274 384 C CA -0.329 58.716 59.018 0.046 0.000 1.935 384 C CB -0.010 27.791 27.740 0.102 0.000 2.431 384 C HN 0.776 nan 8.230 nan 0.000 0.545 385 Q N 3.614 123.426 119.800 0.021 0.000 2.365 385 Q HA 0.078 4.417 4.340 -0.001 0.000 0.203 385 Q C 1.455 177.466 176.000 0.017 0.000 0.929 385 Q CA 0.757 56.568 55.803 0.014 0.000 0.948 385 Q CB 0.348 29.090 28.738 0.007 0.000 1.043 385 Q HN 0.922 nan 8.270 nan 0.000 0.505 386 A N 0.144 122.979 122.820 0.025 0.000 1.969 386 A HA -0.036 4.284 4.320 -0.001 0.000 0.205 386 A C 2.093 179.693 177.584 0.027 0.000 1.364 386 A CA 0.725 52.775 52.037 0.021 0.000 0.756 386 A CB -0.449 18.561 19.000 0.017 0.000 0.988 386 A HN 0.522 nan 8.150 nan 0.000 0.490 387 C N -2.045 117.280 119.300 0.042 0.000 2.673 387 C HA 0.532 4.992 4.460 -0.001 0.000 0.264 387 C C 1.895 176.926 174.990 0.068 0.000 1.304 387 C CA 0.335 59.382 59.018 0.048 0.000 1.727 387 C CB -0.473 27.292 27.740 0.042 0.000 1.932 387 C HN 1.724 nan 8.230 nan 0.000 0.563 388 G N -0.172 108.670 108.800 0.070 0.000 2.155 388 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.257 388 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.257 388 G C -0.124 174.834 174.900 0.096 0.000 0.983 388 G CA 0.413 45.550 45.100 0.062 0.000 0.676 388 G HN 0.915 nan 8.290 nan 0.000 0.528 389 Y N 2.094 122.390 120.300 -0.007 0.000 2.632 389 Y HA 0.403 4.952 4.550 -0.001 0.000 0.329 389 Y C 0.958 176.850 175.900 -0.013 0.000 1.174 389 Y CA -0.406 57.690 58.100 -0.008 0.000 1.469 389 Y CB 0.380 38.835 38.460 -0.008 0.000 1.242 389 Y HN 0.234 nan 8.280 nan 0.000 0.540 390 R N 4.857 125.043 120.500 -0.522 0.000 2.233 390 R HA 0.198 4.537 4.340 -0.001 0.000 0.334 390 R C -0.479 175.348 176.300 -0.789 0.000 1.037 390 R CA -0.395 55.404 56.100 -0.501 0.000 0.920 390 R CB 0.913 31.069 30.300 -0.241 0.000 1.137 390 R HN 0.574 nan 8.270 nan 0.000 0.492 391 S N 1.974 117.240 115.700 -0.723 0.000 2.411 391 S HA 0.192 4.661 4.470 -0.001 0.000 0.294 391 S C -0.261 174.168 174.600 -0.285 0.000 1.115 391 S CA -0.198 57.716 58.200 -0.476 0.000 1.071 391 S CB 0.687 63.710 63.200 -0.295 0.000 0.967 391 S HN 0.383 nan 8.310 nan 0.000 0.488 392 T N 4.077 118.485 114.554 -0.242 0.000 2.770 392 T HA 0.512 4.861 4.350 -0.001 0.000 0.283 392 T C -0.043 174.460 174.700 -0.328 0.000 0.988 392 T CA -0.450 61.471 62.100 -0.299 0.000 0.957 392 T CB 1.362 70.071 68.868 -0.266 0.000 0.930 392 T HN 0.632 nan 8.240 nan 0.000 0.443 393 T N 2.266 116.563 114.554 -0.427 0.000 2.908 393 T HA 0.791 5.141 4.350 -0.001 0.000 0.290 393 T C -1.437 172.953 174.700 -0.517 0.000 1.034 393 T CA -0.660 61.253 62.100 -0.311 0.000 1.010 393 T CB 0.692 69.482 68.868 -0.131 0.000 1.068 393 T HN 0.299 nan 8.240 nan 0.000 0.481 394 F N 1.364 121.325 119.950 0.018 0.000 2.540 394 F HA 0.642 5.168 4.527 -0.002 0.000 0.317 394 F C 0.346 176.168 175.800 0.037 0.000 1.104 394 F CA -0.723 57.294 58.000 0.029 0.000 0.913 394 F CB 2.337 41.362 39.000 0.043 0.000 1.170 394 F HN 0.608 nan 8.300 nan 0.000 0.450 395 E N 1.234 121.571 120.200 0.228 0.000 2.331 395 E HA 0.424 4.773 4.350 -0.001 0.000 0.275 395 E C -1.436 175.246 176.600 0.136 0.000 0.895 395 E CA -1.037 55.446 56.400 0.139 0.000 0.753 395 E CB 3.276 33.033 29.700 0.094 0.000 1.216 395 E HN 0.276 nan 8.360 nan 0.000 0.434 396 V N 2.985 122.910 119.914 0.018 0.000 2.924 396 V HA 0.309 4.428 4.120 -0.001 0.000 0.305 396 V C -0.672 175.439 176.094 0.028 0.000 1.073 396 V CA 0.391 62.626 62.300 -0.108 0.000 1.098 396 V CB 0.094 31.624 31.823 -0.489 0.000 1.000 396 V HN 0.577 nan 8.190 nan 0.000 0.484 397 F N 3.473 123.397 119.950 -0.043 0.000 2.613 397 F HA 0.591 5.117 4.527 -0.002 0.000 0.310 397 F C 0.331 176.119 175.800 -0.020 0.000 1.085 397 F CA -0.853 57.128 58.000 -0.031 0.000 0.945 397 F CB 0.789 39.780 39.000 -0.015 0.000 1.298 397 F HN 0.475 nan 8.300 nan 0.000 0.455 398 C N -1.361 118.033 119.300 0.157 0.000 3.392 398 C HA 0.497 4.956 4.460 -0.001 0.000 0.301 398 C C -0.414 174.664 174.990 0.146 0.000 1.354 398 C CA 0.296 59.372 59.018 0.096 0.000 1.732 398 C CB -1.092 26.640 27.740 -0.013 0.000 2.269 398 C HN 0.913 nan 8.230 nan 0.000 0.673 399 D N 0.214 120.720 120.400 0.177 0.000 2.583 399 D HA 0.514 5.153 4.640 -0.001 0.000 0.248 399 D C -1.562 174.689 176.300 -0.083 0.000 1.209 399 D CA -0.472 53.544 54.000 0.027 0.000 0.848 399 D CB 1.077 41.783 40.800 -0.156 0.000 1.431 399 D HN -0.064 nan 8.370 nan 0.000 0.436 400 L N 1.374 122.429 121.223 -0.280 0.000 2.298 400 L HA 0.444 4.783 4.340 -0.001 0.000 0.284 400 L C 0.043 176.639 176.870 -0.456 0.000 1.013 400 L CA -0.605 53.916 54.840 -0.531 0.000 0.824 400 L CB 1.047 42.622 42.059 -0.806 0.000 1.221 400 L HN 0.640 nan 8.230 nan 0.000 0.418 401 S N 5.660 121.154 115.700 -0.344 0.000 2.404 401 S HA 0.572 5.042 4.470 -0.001 0.000 0.309 401 S C -0.339 174.028 174.600 -0.390 0.000 1.076 401 S CA -0.672 57.398 58.200 -0.218 0.000 1.095 401 S CB -0.038 63.217 63.200 0.093 0.000 0.972 401 S HN 0.479 nan 8.310 nan 0.000 0.484 402 L N 5.642 126.555 121.223 -0.517 0.000 2.276 402 L HA 0.484 4.824 4.340 -0.001 0.000 0.286 402 L C -1.972 174.711 176.870 -0.311 0.000 1.061 402 L CA -2.390 52.121 54.840 -0.548 0.000 0.807 402 L CB 1.313 42.964 42.059 -0.680 0.000 1.177 402 L HN 0.466 nan 8.230 nan 0.000 0.429 403 P HA 0.132 nan 4.420 nan 0.000 0.272 403 P C -0.939 176.294 177.300 -0.111 0.000 1.240 403 P CA -0.255 62.788 63.100 -0.095 0.000 0.791 403 P CB 0.924 32.613 31.700 -0.018 0.000 0.978 404 I N 1.692 122.214 120.570 -0.081 0.000 2.382 404 I HA 0.321 4.491 4.170 -0.001 0.000 0.286 404 I C -2.108 173.989 176.117 -0.033 0.000 1.002 404 I CA -3.169 58.093 61.300 -0.065 0.000 1.135 404 I CB 0.129 38.086 38.000 -0.072 0.000 1.288 404 I HN 0.173 nan 8.210 nan 0.000 0.448 405 P HA 0.221 nan 4.420 nan 0.000 0.272 405 P C -0.091 177.207 177.300 -0.004 0.000 1.223 405 P CA -0.442 62.655 63.100 -0.004 0.000 0.784 405 P CB 0.588 32.292 31.700 0.007 0.000 0.923 415 S N 3.712 119.441 115.700 0.048 0.000 2.664 415 S HA 0.724 5.194 4.470 -0.001 0.000 0.304 415 S C 0.550 175.210 174.600 0.101 0.000 1.099 415 S CA -0.570 57.671 58.200 0.069 0.000 1.003 415 S CB 2.074 65.316 63.200 0.070 0.000 1.092 415 S HN 0.929 nan 8.310 nan 0.000 0.525 416 L N 1.098 122.411 121.223 0.149 0.000 2.127 416 L HA 0.024 4.363 4.340 -0.001 0.000 0.211 416 L C 2.618 179.612 176.870 0.207 0.000 1.089 416 L CA 1.851 56.797 54.840 0.177 0.000 0.757 416 L CB -0.844 41.372 42.059 0.262 0.000 0.899 416 L HN 0.942 nan 8.230 nan 0.000 0.434 417 R N -0.708 119.903 120.500 0.184 0.000 2.096 417 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 417 R C 1.689 178.106 176.300 0.196 0.000 1.127 417 R CA 1.690 57.915 56.100 0.209 0.000 0.968 417 R CB -0.263 30.162 30.300 0.209 0.000 0.861 417 R HN 0.388 nan 8.270 nan 0.000 0.440 418 D N -0.059 120.423 120.400 0.137 0.000 2.178 418 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 418 D C 1.713 178.049 176.300 0.061 0.000 0.980 418 D CA 1.006 55.069 54.000 0.105 0.000 0.842 418 D CB -0.332 40.511 40.800 0.071 0.000 0.948 418 D HN 0.317 nan 8.370 nan 0.000 0.472 419 C N -0.138 119.169 119.300 0.011 0.000 2.446 419 C HA -0.005 4.454 4.460 -0.001 0.000 0.279 419 C C 2.435 177.299 174.990 -0.210 0.000 1.366 419 C CA -0.150 58.803 59.018 -0.108 0.000 1.763 419 C CB -1.208 26.418 27.740 -0.191 0.000 1.929 419 C HN 0.200 nan 8.230 nan 0.000 0.509 420 F N 1.676 121.458 119.950 -0.280 0.000 2.187 420 F HA -0.042 4.483 4.527 -0.002 0.000 0.295 420 F C 2.258 177.901 175.800 -0.263 0.000 1.091 420 F CA 1.314 59.001 58.000 -0.522 0.000 1.308 420 F CB -0.629 37.584 39.000 -1.312 0.000 1.030 420 F HN 0.152 nan 8.300 nan 0.000 0.487 421 N N 0.531 119.320 118.700 0.147 0.000 2.037 421 N HA -0.221 4.518 4.740 -0.001 0.000 0.196 421 N C 1.863 177.480 175.510 0.179 0.000 1.034 421 N CA 1.325 54.557 53.050 0.304 0.000 0.861 421 N CB -0.954 37.689 38.487 0.259 0.000 1.039 421 N HN 0.146 nan 8.380 nan 0.000 0.427 422 L N -0.113 121.173 121.223 0.105 0.000 2.079 422 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 422 L C 1.944 178.865 176.870 0.085 0.000 1.081 422 L CA 1.262 56.143 54.840 0.069 0.000 0.752 422 L CB -0.707 41.373 42.059 0.036 0.000 0.896 422 L HN 0.085 nan 8.230 nan 0.000 0.433 423 F N -0.704 119.182 119.950 -0.106 0.000 2.269 423 F HA -0.166 4.360 4.527 -0.001 0.000 0.301 423 F C 2.129 177.901 175.800 -0.047 0.000 1.082 423 F CA 1.793 59.713 58.000 -0.134 0.000 1.360 423 F CB -0.289 38.551 39.000 -0.266 0.000 1.041 423 F HN 0.035 nan 8.300 nan 0.000 0.512 424 T N -1.000 113.606 114.554 0.086 0.000 2.990 424 T HA 0.055 4.404 4.350 -0.001 0.000 0.250 424 T C 0.639 175.373 174.700 0.057 0.000 1.041 424 T CA -0.348 61.814 62.100 0.103 0.000 1.010 424 T CB 0.031 69.113 68.868 0.357 0.000 1.003 424 T HN -0.070 nan 8.240 nan 0.000 0.499 425 K N 2.307 122.736 120.400 0.049 0.000 2.527 425 K HA -0.030 4.289 4.320 -0.001 0.000 0.278 425 K C -0.388 176.206 176.600 -0.011 0.000 0.981 425 K CA 0.361 56.666 56.287 0.030 0.000 1.009 425 K CB 0.346 32.861 32.500 0.025 0.000 0.895 425 K HN 0.156 nan 8.250 nan 0.000 0.493 426 E N 3.176 123.372 120.200 -0.006 0.000 2.220 426 E HA -0.013 4.336 4.350 -0.001 0.000 0.272 426 E C -0.954 175.631 176.600 -0.023 0.000 1.099 426 E CA 0.276 56.661 56.400 -0.023 0.000 0.907 426 E CB 0.555 30.245 29.700 -0.016 0.000 1.022 426 E HN 0.332 nan 8.360 nan 0.000 0.428 427 E N 2.694 122.872 120.200 -0.037 0.000 2.202 427 E HA 0.298 4.647 4.350 -0.001 0.000 0.272 427 E C -0.703 175.880 176.600 -0.029 0.000 0.951 427 E CA -0.830 55.552 56.400 -0.030 0.000 0.813 427 E CB 1.316 30.995 29.700 -0.035 0.000 1.151 427 E HN 0.291 nan 8.360 nan 0.000 0.398 428 E N 1.988 122.176 120.200 -0.020 0.000 2.257 428 E HA 0.135 4.484 4.350 -0.001 0.000 0.278 428 E C -0.759 175.830 176.600 -0.018 0.000 1.049 428 E CA -0.085 56.305 56.400 -0.017 0.000 0.876 428 E CB 0.508 30.201 29.700 -0.011 0.000 1.035 428 E HN 0.295 nan 8.360 nan 0.000 0.419 429 L N 4.680 125.892 121.223 -0.019 0.000 2.262 429 L HA 0.383 4.722 4.340 -0.001 0.000 0.288 429 L C 0.227 177.091 176.870 -0.011 0.000 1.035 429 L CA -0.400 54.429 54.840 -0.017 0.000 0.820 429 L CB 0.256 42.303 42.059 -0.021 0.000 1.204 429 L HN 0.583 nan 8.230 nan 0.000 0.424 430 E N 2.096 122.291 120.200 -0.008 0.000 2.429 430 E HA 0.642 4.992 4.350 -0.001 0.000 0.276 430 E C -0.141 176.457 176.600 -0.004 0.000 0.953 430 E CA -0.265 56.132 56.400 -0.005 0.000 0.787 430 E CB 2.053 31.751 29.700 -0.004 0.000 1.307 430 E HN 0.552 nan 8.360 nan 0.000 0.458 431 S N 1.789 117.488 115.700 -0.002 0.000 4.059 431 S HA -0.408 4.061 4.470 -0.001 0.000 0.624 431 S C 1.257 175.856 174.600 -0.002 0.000 2.019 431 S CA 1.686 59.885 58.200 -0.002 0.000 4.197 431 S CB -1.959 61.240 63.200 -0.002 0.000 0.215 431 S HN 0.944 nan 8.310 nan 0.000 0.609 432 E N 2.020 122.219 120.200 -0.002 0.000 2.396 432 E HA 0.045 4.394 4.350 -0.001 0.000 0.200 432 E C 1.409 178.007 176.600 -0.003 0.000 1.023 432 E CA 1.413 57.812 56.400 -0.002 0.000 0.857 432 E CB -0.702 28.997 29.700 -0.002 0.000 0.775 432 E HN 0.575 nan 8.360 nan 0.000 0.525 433 N N 0.281 118.978 118.700 -0.005 0.000 2.280 433 N HA 0.154 4.893 4.740 -0.001 0.000 0.192 433 N C -0.305 175.200 175.510 -0.007 0.000 1.109 433 N CA 0.389 53.434 53.050 -0.007 0.000 0.855 433 N CB 0.304 38.786 38.487 -0.009 0.000 0.974 433 N HN 0.210 nan 8.380 nan 0.000 0.482 434 A N 2.978 125.795 122.820 -0.005 0.000 2.492 434 A HA 0.221 4.540 4.320 -0.001 0.000 0.254 434 A C -2.096 175.488 177.584 -0.001 0.000 1.091 434 A CA -0.765 51.270 52.037 -0.003 0.000 0.768 434 A CB -0.010 18.990 19.000 -0.000 0.000 1.028 434 A HN 0.079 nan 8.150 nan 0.000 0.498 435 P HA 0.265 nan 4.420 nan 0.000 0.277 435 P C -0.008 177.299 177.300 0.013 0.000 1.240 435 P CA -0.301 62.802 63.100 0.005 0.000 0.798 435 P CB 1.193 32.895 31.700 0.003 0.000 0.979 436 V N 2.175 122.097 119.914 0.014 0.000 2.439 436 V HA 0.122 4.241 4.120 -0.001 0.000 0.271 436 V C 0.477 176.590 176.094 0.033 0.000 1.040 436 V CA -0.816 61.494 62.300 0.017 0.000 1.002 436 V CB -0.580 31.250 31.823 0.011 0.000 1.000 436 V HN 0.831 nan 8.190 nan 0.000 0.477 437 C N 5.589 124.915 119.300 0.042 0.000 2.703 437 C HA 0.216 4.676 4.460 -0.001 0.000 0.411 437 C C 1.586 176.606 174.990 0.050 0.000 1.290 437 C CA 0.391 59.458 59.018 0.081 0.000 2.054 437 C CB 0.047 27.837 27.740 0.083 0.000 2.732 437 C HN 1.041 nan 8.230 nan 0.000 0.650 438 D N 1.211 121.657 120.400 0.078 0.000 2.249 438 D HA 0.015 4.654 4.640 -0.001 0.000 0.205 438 D C 2.289 178.473 176.300 -0.194 0.000 0.962 438 D CA 0.964 54.947 54.000 -0.029 0.000 0.860 438 D CB -0.008 40.825 40.800 0.055 0.000 0.955 438 D HN 0.573 nan 8.370 nan 0.000 0.505 439 R N 0.239 120.537 120.500 -0.336 0.000 2.054 439 R HA -0.010 4.329 4.340 -0.001 0.000 0.223 439 R C 2.548 178.760 176.300 -0.147 0.000 1.176 439 R CA 1.297 57.198 56.100 -0.331 0.000 0.934 439 R CB -1.086 28.950 30.300 -0.441 0.000 0.828 439 R HN 0.335 nan 8.270 nan 0.000 0.441 440 C N -0.080 119.167 119.300 -0.088 0.000 2.456 440 C HA 0.256 4.715 4.460 -0.001 0.000 0.279 440 C C 0.878 175.850 174.990 -0.031 0.000 1.427 440 C CA -0.379 58.612 59.018 -0.044 0.000 1.778 440 C CB -0.844 26.886 27.740 -0.018 0.000 1.842 440 C HN 0.560 nan 8.230 nan 0.000 0.531 441 R N 0.042 120.524 120.500 -0.029 0.000 3.651 441 R HA -0.188 4.151 4.340 -0.001 0.000 0.292 441 R C -0.072 176.224 176.300 -0.007 0.000 1.161 441 R CA 1.082 57.172 56.100 -0.017 0.000 0.787 441 R CB -2.127 28.159 30.300 -0.023 0.000 1.249 441 R HN 0.860 nan 8.270 nan 0.000 0.476 442 Q N 0.126 119.925 119.800 -0.001 0.000 2.399 442 Q HA 0.343 4.682 4.340 -0.001 0.000 0.276 442 Q C -0.580 175.425 176.000 0.007 0.000 1.098 442 Q CA -0.944 54.861 55.803 0.002 0.000 0.827 442 Q CB 1.497 30.236 28.738 0.001 0.000 1.386 442 Q HN 0.049 nan 8.270 nan 0.000 0.443 443 K N 1.573 121.976 120.400 0.005 0.000 3.001 443 K HA 0.143 4.462 4.320 -0.001 0.000 0.257 443 K C -0.128 176.475 176.600 0.005 0.000 1.290 443 K CA -0.020 56.270 56.287 0.006 0.000 1.252 443 K CB 0.354 32.855 32.500 0.003 0.000 1.656 443 K HN 0.443 nan 8.250 nan 0.000 0.351 444 T N 0.145 114.703 114.554 0.007 0.000 2.849 444 T HA 0.236 4.585 4.350 -0.001 0.000 0.276 444 T C 0.138 174.841 174.700 0.006 0.000 0.971 444 T CA -0.676 61.428 62.100 0.006 0.000 0.949 444 T CB 0.636 69.509 68.868 0.008 0.000 1.093 444 T HN 0.366 nan 8.240 nan 0.000 0.545 445 R N 1.475 121.977 120.500 0.004 0.000 2.619 445 R HA 0.337 4.677 4.340 -0.001 0.000 0.268 445 R C -0.130 176.172 176.300 0.002 0.000 0.990 445 R CA 0.045 56.146 56.100 0.001 0.000 1.092 445 R CB 0.095 30.396 30.300 0.000 0.000 0.935 445 R HN 0.369 nan 8.270 nan 0.000 0.415 446 S N -0.323 115.375 115.700 -0.004 0.000 2.661 446 S HA 0.496 4.965 4.470 -0.001 0.000 0.285 446 S C -0.944 173.644 174.600 -0.020 0.000 1.138 446 S CA -0.680 57.515 58.200 -0.008 0.000 0.855 446 S CB 2.498 65.694 63.200 -0.007 0.000 1.136 446 S HN 0.548 nan 8.310 nan 0.000 0.484 447 T N 1.961 116.497 114.554 -0.030 0.000 2.879 447 T HA 0.497 4.846 4.350 -0.001 0.000 0.290 447 T C -1.212 173.454 174.700 -0.057 0.000 0.993 447 T CA -0.513 61.564 62.100 -0.038 0.000 0.975 447 T CB 1.224 70.073 68.868 -0.033 0.000 0.981 447 T HN 0.435 nan 8.240 nan 0.000 0.439 448 K N 2.705 123.068 120.400 -0.063 0.000 2.324 448 K HA 0.651 4.970 4.320 -0.001 0.000 0.253 448 K C -1.192 175.349 176.600 -0.097 0.000 0.932 448 K CA -0.808 55.428 56.287 -0.086 0.000 0.799 448 K CB 1.237 33.684 32.500 -0.088 0.000 1.154 448 K HN 0.445 nan 8.250 nan 0.000 0.425 449 K N 4.721 125.053 120.400 -0.115 0.000 2.535 449 K HA 0.315 4.635 4.320 -0.001 0.000 0.251 449 K C -1.712 174.800 176.600 -0.147 0.000 0.942 449 K CA -0.759 55.459 56.287 -0.114 0.000 0.798 449 K CB 1.008 33.465 32.500 -0.072 0.000 1.267 449 K HN 0.335 nan 8.250 nan 0.000 0.434 450 L N 2.972 124.078 121.223 -0.195 0.000 2.309 450 L HA 0.554 4.893 4.340 -0.001 0.000 0.282 450 L C -0.035 176.776 176.870 -0.099 0.000 1.036 450 L CA -0.118 54.587 54.840 -0.226 0.000 0.806 450 L CB 1.545 43.305 42.059 -0.497 0.000 1.220 450 L HN 0.864 nan 8.230 nan 0.000 0.429 451 T N -0.660 113.884 114.554 -0.017 0.000 2.896 451 T HA 0.707 5.056 4.350 -0.001 0.000 0.297 451 T C -0.658 174.101 174.700 0.099 0.000 1.108 451 T CA -0.825 61.329 62.100 0.091 0.000 1.004 451 T CB 1.480 70.406 68.868 0.097 0.000 1.159 451 T HN 0.091 nan 8.240 nan 0.000 0.499 452 V N 2.660 122.642 119.914 0.114 0.000 2.406 452 V HA 0.254 4.374 4.120 -0.001 0.000 0.272 452 V C 1.183 177.288 176.094 0.018 0.000 1.043 452 V CA -0.221 62.058 62.300 -0.035 0.000 0.915 452 V CB 0.967 32.511 31.823 -0.465 0.000 0.988 452 V HN 0.980 nan 8.190 nan 0.000 0.466 453 Q N 4.218 124.047 119.800 0.048 0.000 2.123 453 Q HA 0.149 4.488 4.340 -0.001 0.000 0.196 453 Q C 0.900 176.871 176.000 -0.049 0.000 0.958 453 Q CA 1.522 57.357 55.803 0.053 0.000 0.841 453 Q CB 0.296 29.092 28.738 0.097 0.000 0.915 453 Q HN 0.671 nan 8.270 nan 0.000 0.455 454 R N -0.670 119.739 120.500 -0.152 0.000 2.575 454 R HA 0.394 4.734 4.340 -0.001 0.000 0.293 454 R C -1.434 174.764 176.300 -0.171 0.000 0.983 454 R CA -0.548 55.420 56.100 -0.219 0.000 0.887 454 R CB 1.197 31.148 30.300 -0.581 0.000 1.184 454 R HN 0.009 nan 8.270 nan 0.000 0.445 455 F N 3.845 123.805 119.950 0.016 0.000 2.443 455 F HA 0.462 4.988 4.527 -0.002 0.000 0.335 455 F C -1.469 174.408 175.800 0.129 0.000 1.104 455 F CA -1.798 56.309 58.000 0.179 0.000 1.013 455 F CB 1.277 40.422 39.000 0.243 0.000 1.136 455 F HN 0.319 nan 8.300 nan 0.000 0.470 456 P HA 0.343 nan 4.420 nan 0.000 0.280 456 P C 0.166 177.659 177.300 0.322 0.000 1.272 456 P CA -0.574 62.667 63.100 0.236 0.000 0.819 456 P CB 1.335 33.154 31.700 0.197 0.000 1.122 457 R N 0.049 120.659 120.500 0.183 0.000 2.081 457 R HA 0.044 4.384 4.340 -0.001 0.000 0.235 457 R C 0.536 177.000 176.300 0.273 0.000 1.131 457 R CA 1.124 57.324 56.100 0.166 0.000 0.960 457 R CB -0.292 30.024 30.300 0.028 0.000 0.856 457 R HN 0.439 nan 8.270 nan 0.000 0.436 458 I N 2.149 122.863 120.570 0.240 0.000 2.355 458 I HA 0.233 4.403 4.170 -0.001 0.000 0.288 458 I C -0.012 176.353 176.117 0.414 0.000 0.999 458 I CA -0.889 60.645 61.300 0.390 0.000 1.163 458 I CB 1.353 39.609 38.000 0.426 0.000 1.316 458 I HN 0.029 nan 8.210 nan 0.000 0.454 459 L N 7.104 128.529 121.223 0.337 0.000 2.276 459 L HA 0.472 4.811 4.340 -0.001 0.000 0.286 459 L C -0.719 176.223 176.870 0.119 0.000 1.061 459 L CA -0.451 54.473 54.840 0.140 0.000 0.807 459 L CB 1.569 43.441 42.059 -0.312 0.000 1.177 459 L HN 0.259 nan 8.230 nan 0.000 0.429 460 V N 6.655 126.578 119.914 0.015 0.000 2.378 460 V HA 0.401 4.520 4.120 -0.001 0.000 0.288 460 V C -0.007 175.954 176.094 -0.221 0.000 1.016 460 V CA -0.489 61.674 62.300 -0.228 0.000 0.840 460 V CB 1.752 33.336 31.823 -0.400 0.000 0.994 460 V HN 0.573 nan 8.190 nan 0.000 0.431 461 L N 4.611 125.696 121.223 -0.229 0.000 2.322 461 L HA 0.575 4.914 4.340 -0.001 0.000 0.281 461 L C -0.644 176.075 176.870 -0.252 0.000 1.014 461 L CA -0.746 53.949 54.840 -0.242 0.000 0.815 461 L CB 1.565 43.523 42.059 -0.169 0.000 1.247 461 L HN 0.648 nan 8.230 nan 0.000 0.421 462 H N 4.236 123.061 119.070 -0.409 0.000 2.595 462 H HA 0.416 4.971 4.556 -0.002 0.000 0.313 462 H C -0.905 174.187 175.328 -0.394 0.000 1.023 462 H CA -0.555 55.227 56.048 -0.445 0.000 1.218 462 H CB 0.845 30.369 29.762 -0.396 0.000 1.403 462 H HN 0.440 nan 8.280 nan 0.000 0.477 463 L N 5.300 126.201 121.223 -0.536 0.000 2.385 463 L HA 0.107 4.447 4.340 -0.001 0.000 0.281 463 L C 0.951 177.465 176.870 -0.593 0.000 1.106 463 L CA 0.090 54.667 54.840 -0.438 0.000 0.856 463 L CB 0.123 42.063 42.059 -0.198 0.000 1.186 463 L HN 0.729 nan 8.230 nan 0.000 0.453 464 N N 4.083 122.479 118.700 -0.506 0.000 3.103 464 N HA 0.025 4.764 4.740 -0.001 0.000 0.305 464 N C 0.213 175.505 175.510 -0.363 0.000 1.232 464 N CA -0.377 52.419 53.050 -0.423 0.000 1.190 464 N CB 0.185 38.558 38.487 -0.189 0.000 1.461 464 N HN 0.502 nan 8.380 nan 0.000 0.538 465 R N 1.937 122.072 120.500 -0.608 0.000 4.980 465 R HA 0.058 4.397 4.340 -0.001 0.000 0.190 465 R C -0.947 174.810 176.300 -0.906 0.000 2.095 465 R CA 0.540 56.269 56.100 -0.618 0.000 1.717 465 R CB -0.427 29.602 30.300 -0.452 0.000 1.337 465 R HN 0.280 nan 8.270 nan 0.000 0.820 466 F N -1.081 118.842 119.950 -0.045 0.000 2.588 466 F HA 0.347 4.873 4.527 -0.001 0.000 0.310 466 F C 0.173 175.948 175.800 -0.041 0.000 1.082 466 F CA -1.161 56.810 58.000 -0.049 0.000 0.929 466 F CB 1.908 40.882 39.000 -0.043 0.000 1.254 466 F HN -0.098 nan 8.300 nan 0.000 0.455 467 S N 0.812 116.604 115.700 0.155 0.000 2.557 467 S HA 0.959 5.428 4.470 -0.001 0.000 0.291 467 S C -0.798 173.840 174.600 0.064 0.000 1.116 467 S CA -0.682 57.565 58.200 0.078 0.000 0.992 467 S CB 1.698 64.918 63.200 0.034 0.000 1.028 467 S HN 0.997 nan 8.310 nan 0.000 0.484 468 A N 1.767 124.613 122.820 0.044 0.000 2.352 468 A HA 1.013 5.332 4.320 -0.001 0.000 0.299 468 A C 0.198 177.793 177.584 0.018 0.000 1.160 468 A CA -0.835 51.218 52.037 0.025 0.000 0.933 468 A CB 1.430 20.439 19.000 0.015 0.000 1.387 468 A HN 1.596 nan 8.150 nan 0.000 0.487 469 S N -2.634 113.074 115.700 0.012 0.000 2.688 469 S HA 0.346 4.816 4.470 -0.001 0.000 0.266 469 S C 0.413 175.018 174.600 0.008 0.000 1.061 469 S CA -0.380 57.827 58.200 0.011 0.000 0.844 469 S CB 0.635 63.843 63.200 0.013 0.000 1.103 469 S HN 0.748 nan 8.310 nan 0.000 0.471 470 R N 1.143 121.648 120.500 0.008 0.000 2.082 470 R HA 0.099 4.439 4.340 -0.001 0.000 0.228 470 R C 2.347 178.652 176.300 0.009 0.000 1.140 470 R CA 2.607 58.711 56.100 0.007 0.000 0.920 470 R CB -1.319 28.985 30.300 0.006 0.000 0.828 470 R HN 0.735 nan 8.270 nan 0.000 0.430 471 G N -0.857 107.950 108.800 0.011 0.000 2.491 471 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 471 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 471 G C 0.404 175.316 174.900 0.020 0.000 1.180 471 G CA 1.394 46.503 45.100 0.015 0.000 0.774 471 G HN 0.562 nan 8.290 nan 0.000 0.562 472 S N -1.590 114.122 115.700 0.021 0.000 2.688 472 S HA 0.640 5.109 4.470 -0.001 0.000 0.275 472 S C -1.437 173.175 174.600 0.020 0.000 1.175 472 S CA -1.040 57.176 58.200 0.027 0.000 0.818 472 S CB 1.606 64.830 63.200 0.041 0.000 1.157 472 S HN 0.199 nan 8.310 nan 0.000 0.482 473 I N 0.952 121.531 120.570 0.016 0.000 2.493 473 I HA 0.661 4.831 4.170 -0.001 0.000 0.298 473 I C -0.045 176.075 176.117 0.005 0.000 0.998 473 I CA -0.438 60.866 61.300 0.007 0.000 1.137 473 I CB 1.656 39.634 38.000 -0.037 0.000 1.310 473 I HN 0.542 nan 8.210 nan 0.000 0.445 474 K N 3.303 123.721 120.400 0.030 0.000 2.482 474 K HA 0.417 4.736 4.320 -0.001 0.000 0.257 474 K C -0.881 175.743 176.600 0.041 0.000 0.969 474 K CA -1.110 55.183 56.287 0.011 0.000 0.842 474 K CB 2.753 35.255 32.500 0.004 0.000 1.359 474 K HN 0.529 nan 8.250 nan 0.000 0.441 475 K N 1.040 121.428 120.400 -0.019 0.000 2.401 475 K HA 0.124 4.443 4.320 -0.001 0.000 0.278 475 K C -0.502 176.045 176.600 -0.087 0.000 1.018 475 K CA 0.086 56.321 56.287 -0.087 0.000 0.981 475 K CB 0.550 32.972 32.500 -0.129 0.000 0.933 475 K HN 0.420 nan 8.250 nan 0.000 0.477 476 S N 2.213 117.834 115.700 -0.131 0.000 2.499 476 S HA 0.075 4.544 4.470 -0.001 0.000 0.275 476 S C 0.339 174.887 174.600 -0.088 0.000 1.257 476 S CA -0.731 57.414 58.200 -0.093 0.000 1.050 476 S CB 1.430 64.573 63.200 -0.094 0.000 0.937 476 S HN 0.652 nan 8.310 nan 0.000 0.490 477 S N 1.329 116.997 115.700 -0.052 0.000 2.540 477 S HA 0.069 4.539 4.470 -0.001 0.000 0.218 477 S C 0.510 175.099 174.600 -0.019 0.000 0.977 477 S CA -0.317 57.862 58.200 -0.034 0.000 0.918 477 S CB 0.017 63.202 63.200 -0.025 0.000 0.806 477 S HN 0.583 nan 8.310 nan 0.000 0.496 478 V N 3.477 123.377 119.914 -0.023 0.000 2.798 478 V HA -0.055 4.064 4.120 -0.001 0.000 0.295 478 V C 1.367 177.462 176.094 0.002 0.000 1.066 478 V CA 0.176 62.468 62.300 -0.012 0.000 1.244 478 V CB -1.168 30.645 31.823 -0.017 0.000 0.829 478 V HN 0.488 nan 8.190 nan 0.000 0.464 479 G N 4.933 113.736 108.800 0.005 0.000 2.265 479 G HA2 0.321 4.280 3.960 -0.001 0.000 0.240 479 G HA3 0.321 4.280 3.960 -0.001 0.000 0.240 479 G C -0.431 174.482 174.900 0.022 0.000 1.270 479 G CA -0.273 44.834 45.100 0.011 0.000 0.901 479 G HN 0.714 nan 8.290 nan 0.000 0.507 480 V N 3.982 123.932 119.914 0.060 0.000 2.444 480 V HA 0.200 4.319 4.120 -0.001 0.000 0.294 480 V C -0.367 175.744 176.094 0.028 0.000 1.022 480 V CA -1.025 61.333 62.300 0.096 0.000 0.850 480 V CB 1.809 33.736 31.823 0.175 0.000 0.992 480 V HN 0.821 nan 8.190 nan 0.000 0.426 481 D N 5.691 126.066 120.400 -0.042 0.000 2.339 481 D HA 0.298 4.937 4.640 -0.001 0.000 0.241 481 D C -0.865 175.399 176.300 -0.060 0.000 1.183 481 D CA -0.154 53.738 54.000 -0.180 0.000 0.859 481 D CB 0.701 41.444 40.800 -0.094 0.000 1.067 481 D HN 0.331 nan 8.370 nan 0.000 0.484 482 F N 1.692 121.691 119.950 0.081 0.000 2.532 482 F HA 0.674 5.200 4.527 -0.002 0.000 0.321 482 F C -2.624 173.277 175.800 0.168 0.000 1.089 482 F CA -2.917 55.170 58.000 0.146 0.000 0.926 482 F CB 0.178 39.300 39.000 0.202 0.000 1.168 482 F HN 0.011 nan 8.300 nan 0.000 0.459 483 P HA 0.191 nan 4.420 nan 0.000 0.271 483 P C 0.090 177.669 177.300 0.465 0.000 1.218 483 P CA -0.288 63.000 63.100 0.313 0.000 0.780 483 P CB 1.105 32.966 31.700 0.270 0.000 0.901 484 L N 1.047 122.462 121.223 0.321 0.000 2.357 484 L HA 0.044 4.383 4.340 -0.001 0.000 0.211 484 L C 1.894 178.993 176.870 0.382 0.000 1.075 484 L CA 1.724 56.770 54.840 0.343 0.000 0.830 484 L CB -0.420 41.765 42.059 0.210 0.000 0.996 484 L HN 0.348 nan 8.230 nan 0.000 0.467 485 Q N -1.438 118.546 119.800 0.305 0.000 2.532 485 Q HA 0.236 4.575 4.340 -0.001 0.000 0.247 485 Q C 0.659 176.802 176.000 0.239 0.000 0.872 485 Q CA 0.134 56.095 55.803 0.263 0.000 0.963 485 Q CB 1.063 29.915 28.738 0.190 0.000 1.159 485 Q HN 0.153 nan 8.270 nan 0.000 0.598 486 R N 1.491 122.113 120.500 0.204 0.000 2.402 486 R HA 0.320 4.659 4.340 -0.001 0.000 0.290 486 R C -1.354 175.034 176.300 0.147 0.000 1.321 486 R CA -0.356 55.836 56.100 0.153 0.000 1.283 486 R CB 0.381 30.738 30.300 0.095 0.000 1.111 486 R HN -0.009 nan 8.270 nan 0.000 0.578 487 L N 1.980 123.301 121.223 0.164 0.000 2.289 487 L HA 0.450 4.789 4.340 -0.001 0.000 0.285 487 L C -0.747 176.153 176.870 0.049 0.000 1.049 487 L CA 0.283 55.151 54.840 0.047 0.000 0.804 487 L CB 1.896 43.833 42.059 -0.203 0.000 1.195 487 L HN 0.368 nan 8.230 nan 0.000 0.428 488 S N 6.042 121.745 115.700 0.005 0.000 2.789 488 S HA 0.475 4.944 4.470 -0.001 0.000 0.286 488 S C -0.302 174.286 174.600 -0.020 0.000 1.153 488 S CA -0.790 57.401 58.200 -0.014 0.000 1.084 488 S CB 0.401 63.594 63.200 -0.012 0.000 1.036 488 S HN 0.657 nan 8.310 nan 0.000 0.484 489 L N 3.551 124.746 121.223 -0.045 0.000 3.066 489 L HA 0.486 4.825 4.340 -0.001 0.000 0.265 489 L C 1.586 178.461 176.870 0.009 0.000 1.232 489 L CA -0.024 54.853 54.840 0.062 0.000 1.031 489 L CB -1.128 40.978 42.059 0.079 0.000 1.379 489 L HN 0.741 nan 8.230 nan 0.000 0.563 490 G N 1.329 110.050 108.800 -0.132 0.000 2.547 490 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.221 490 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.221 490 G C 0.905 175.731 174.900 -0.123 0.000 1.140 490 G CA 1.291 46.314 45.100 -0.129 0.000 0.760 490 G HN 0.376 nan 8.290 nan 0.000 0.583 491 D N 0.036 120.256 120.400 -0.300 0.000 2.357 491 D HA -0.061 4.578 4.640 -0.001 0.000 0.216 491 D C 1.405 177.300 176.300 -0.676 0.000 0.973 491 D CA 0.692 54.359 54.000 -0.555 0.000 0.912 491 D CB -0.224 40.087 40.800 -0.816 0.000 0.900 491 D HN 0.513 nan 8.370 nan 0.000 0.501 492 F N -0.730 119.279 119.950 0.097 0.000 2.706 492 F HA 0.433 4.959 4.527 -0.001 0.000 0.313 492 F C 1.134 177.074 175.800 0.234 0.000 1.096 492 F CA -0.556 57.543 58.000 0.164 0.000 1.219 492 F CB -0.074 39.036 39.000 0.183 0.000 1.051 492 F HN -0.180 nan 8.300 nan 0.000 0.568 493 A N 0.383 123.425 122.820 0.370 0.000 2.274 493 A HA 0.782 5.101 4.320 -0.001 0.000 0.297 493 A C 0.426 178.135 177.584 0.207 0.000 1.191 493 A CA 0.145 52.421 52.037 0.399 0.000 0.889 493 A CB 0.307 19.627 19.000 0.534 0.000 1.294 493 A HN 0.198 nan 8.150 nan 0.000 0.506 500 P HA 0.509 nan 4.420 nan 0.000 0.275 500 P C -0.814 176.229 177.300 -0.429 0.000 1.227 500 P CA -0.382 62.391 63.100 -0.545 0.000 0.781 500 P CB 1.036 32.214 31.700 -0.870 0.000 0.906 501 V N 3.910 123.576 119.914 -0.413 0.000 2.487 501 V HA 0.328 4.447 4.120 -0.001 0.000 0.298 501 V C -0.595 175.331 176.094 -0.281 0.000 1.028 501 V CA -0.492 61.667 62.300 -0.235 0.000 0.860 501 V CB 1.039 32.791 31.823 -0.119 0.000 0.991 501 V HN 0.447 nan 8.190 nan 0.000 0.427 502 Y N 2.559 122.877 120.300 0.031 0.000 2.549 502 Y HA 0.684 5.233 4.550 -0.002 0.000 0.339 502 Y C 0.187 176.258 175.900 0.284 0.000 1.053 502 Y CA -0.642 57.554 58.100 0.160 0.000 1.105 502 Y CB 1.929 40.478 38.460 0.148 0.000 1.258 502 Y HN 0.598 nan 8.280 nan 0.000 0.478 503 Q N 1.874 122.044 119.800 0.618 0.000 2.331 503 Q HA 0.490 4.829 4.340 -0.001 0.000 0.272 503 Q C -2.066 174.285 176.000 0.585 0.000 1.062 503 Q CA -1.088 55.043 55.803 0.547 0.000 0.806 503 Q CB 2.038 30.978 28.738 0.337 0.000 1.312 503 Q HN 0.729 nan 8.270 nan 0.000 0.431 504 L N 4.626 126.087 121.223 0.395 0.000 2.416 504 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 504 L C -0.480 176.557 176.870 0.279 0.000 1.161 504 L CA 0.552 55.370 54.840 -0.036 0.000 0.845 504 L CB 0.470 42.521 42.059 -0.014 0.000 1.119 504 L HN 0.829 nan 8.230 nan 0.000 0.464 505 Y N 2.833 123.174 120.300 0.069 0.000 2.540 505 Y HA 0.839 5.388 4.550 -0.002 0.000 0.257 505 Y C -0.139 175.692 175.900 -0.115 0.000 1.090 505 Y CA -0.193 57.863 58.100 -0.073 0.000 1.242 505 Y CB -0.206 38.221 38.460 -0.056 0.000 1.325 505 Y HN 0.620 nan 8.280 nan 0.000 0.544 506 A N 0.612 123.253 122.820 -0.298 0.000 2.585 506 A HA 0.650 4.970 4.320 -0.001 0.000 0.299 506 A C -2.352 175.194 177.584 -0.063 0.000 1.047 506 A CA -0.598 51.299 52.037 -0.233 0.000 0.723 506 A CB 0.507 19.071 19.000 -0.726 0.000 1.275 506 A HN 0.219 nan 8.150 nan 0.000 0.408 507 L N 0.358 121.624 121.223 0.072 0.000 2.393 507 L HA 0.684 5.024 4.340 -0.001 0.000 0.260 507 L C -0.587 176.377 176.870 0.157 0.000 1.002 507 L CA -0.325 54.580 54.840 0.109 0.000 0.818 507 L CB 2.283 44.388 42.059 0.076 0.000 1.369 507 L HN 0.783 nan 8.230 nan 0.000 0.412 508 C N 1.513 120.948 119.300 0.224 0.000 2.295 508 C HA 0.525 4.984 4.460 -0.001 0.000 0.331 508 C C -0.016 175.182 174.990 0.346 0.000 1.280 508 C CA -0.677 58.512 59.018 0.284 0.000 1.746 508 C CB 0.254 28.175 27.740 0.302 0.000 2.328 508 C HN 0.607 nan 8.230 nan 0.000 0.521 509 N N 1.718 120.638 118.700 0.365 0.000 2.361 509 N HA 0.372 5.111 4.740 -0.001 0.000 0.302 509 N C -1.180 174.536 175.510 0.344 0.000 1.074 509 N CA -0.261 52.981 53.050 0.320 0.000 0.850 509 N CB 1.327 39.944 38.487 0.217 0.000 1.228 509 N HN 0.807 nan 8.380 nan 0.000 0.491 510 H N 0.638 119.734 119.070 0.043 0.000 2.667 510 H HA 0.341 4.897 4.556 -0.000 0.000 0.353 510 H C -1.419 173.805 175.328 -0.174 0.000 1.072 510 H CA -0.288 55.592 56.048 -0.281 0.000 1.214 510 H CB 1.430 30.864 29.762 -0.547 0.000 1.600 510 H HN 0.342 nan 8.280 nan 0.000 0.527 511 S N 3.350 118.700 115.700 -0.584 0.000 2.733 511 S HA 0.660 5.129 4.470 -0.001 0.000 0.307 511 S C -0.264 174.058 174.600 -0.462 0.000 1.127 511 S CA 0.292 58.297 58.200 -0.325 0.000 1.097 511 S CB 0.481 63.601 63.200 -0.132 0.000 1.003 511 S HN 1.099 nan 8.310 nan 0.000 0.477 512 G N 2.590 111.196 108.800 -0.323 0.000 2.398 512 G HA2 0.363 4.322 3.960 -0.001 0.000 0.251 512 G HA3 0.363 4.322 3.960 -0.001 0.000 0.251 512 G C -0.637 174.143 174.900 -0.201 0.000 1.277 512 G CA 0.040 45.008 45.100 -0.220 0.000 0.927 512 G HN 1.237 nan 8.290 nan 0.000 0.477 513 S N -1.712 113.737 115.700 -0.419 0.000 2.837 513 S HA 0.645 5.114 4.470 -0.001 0.000 0.314 513 S C 1.496 175.924 174.600 -0.286 0.000 1.098 513 S CA 0.480 58.473 58.200 -0.344 0.000 0.903 513 S CB 1.085 64.019 63.200 -0.443 0.000 1.310 513 S HN 1.497 nan 8.310 nan 0.000 0.581 514 V N 0.633 120.365 119.914 -0.304 0.000 2.594 514 V HA -0.130 3.989 4.120 -0.001 0.000 0.253 514 V C 1.935 177.853 176.094 -0.293 0.000 1.069 514 V CA 2.139 64.260 62.300 -0.297 0.000 1.082 514 V CB -1.748 29.827 31.823 -0.414 0.000 0.680 514 V HN 0.910 nan 8.190 nan 0.000 0.469 515 H N -1.111 117.893 119.070 -0.110 0.000 2.595 515 H HA 0.333 4.888 4.556 -0.002 0.000 0.265 515 H C 0.219 175.619 175.328 0.121 0.000 0.953 515 H CA 0.536 56.592 56.048 0.013 0.000 1.197 515 H CB 0.334 30.149 29.762 0.090 0.000 1.438 515 H HN 0.682 nan 8.280 nan 0.000 0.531 516 Y N -2.276 118.137 120.300 0.187 0.000 2.624 516 Y HA 0.704 5.253 4.550 -0.002 0.000 0.334 516 Y C -0.013 175.944 175.900 0.096 0.000 1.155 516 Y CA -1.004 57.182 58.100 0.142 0.000 1.046 516 Y CB 0.934 39.457 38.460 0.104 0.000 1.316 516 Y HN 0.066 nan 8.280 nan 0.000 0.457 517 G N 0.595 109.536 108.800 0.236 0.000 2.404 517 G HA2 0.364 4.323 3.960 -0.001 0.000 0.253 517 G HA3 0.364 4.323 3.960 -0.001 0.000 0.253 517 G C -2.453 172.421 174.900 -0.043 0.000 1.253 517 G CA -0.572 44.484 45.100 -0.073 0.000 0.917 517 G HN 1.132 nan 8.290 nan 0.000 0.480 518 H N -1.322 117.536 119.070 -0.353 0.000 2.851 518 H HA 0.754 5.309 4.556 -0.001 0.000 0.372 518 H C -1.783 173.410 175.328 -0.224 0.000 1.158 518 H CA -0.631 55.322 56.048 -0.158 0.000 1.159 518 H CB 1.736 31.464 29.762 -0.057 0.000 1.757 518 H HN 0.483 nan 8.280 nan 0.000 0.546 519 Y N 1.760 121.808 120.300 -0.420 0.000 2.409 519 Y HA 0.457 5.006 4.550 -0.002 0.000 0.339 519 Y C 0.373 176.138 175.900 -0.225 0.000 1.033 519 Y CA -0.212 57.804 58.100 -0.141 0.000 1.094 519 Y CB 2.163 40.636 38.460 0.021 0.000 1.210 519 Y HN 0.759 nan 8.280 nan 0.000 0.456 520 T N -0.457 114.218 114.554 0.202 0.000 2.901 520 T HA 0.938 5.287 4.350 -0.001 0.000 0.293 520 T C -0.937 173.897 174.700 0.223 0.000 1.084 520 T CA -1.013 61.203 62.100 0.194 0.000 1.008 520 T CB 1.788 70.788 68.868 0.219 0.000 1.170 520 T HN 0.777 nan 8.240 nan 0.000 0.509 521 A N 1.434 124.389 122.820 0.224 0.000 2.350 521 A HA 0.819 5.139 4.320 -0.001 0.000 0.324 521 A C -0.909 176.863 177.584 0.313 0.000 1.118 521 A CA -0.999 51.167 52.037 0.214 0.000 0.783 521 A CB 0.845 19.905 19.000 0.099 0.000 1.236 521 A HN 0.868 nan 8.150 nan 0.000 0.457 522 L N 1.407 122.807 121.223 0.295 0.000 2.349 522 L HA 0.545 4.884 4.340 -0.001 0.000 0.278 522 L C -0.978 176.202 176.870 0.516 0.000 0.996 522 L CA -0.400 54.689 54.840 0.416 0.000 0.825 522 L CB 1.694 43.949 42.059 0.326 0.000 1.243 522 L HN 0.725 nan 8.230 nan 0.000 0.412 523 C N 1.756 121.383 119.300 0.545 0.000 2.563 523 C HA 0.601 5.060 4.460 -0.001 0.000 0.314 523 C C 0.119 175.034 174.990 -0.125 0.000 1.199 523 C CA -1.050 58.097 59.018 0.215 0.000 1.564 523 C CB 1.854 29.674 27.740 0.134 0.000 2.173 523 C HN 0.843 nan 8.230 nan 0.000 0.485 524 R N 1.210 121.231 120.500 -0.799 0.000 2.308 524 R HA 0.645 4.984 4.340 -0.001 0.000 0.305 524 R C 0.022 176.128 176.300 -0.323 0.000 1.053 524 R CA 0.088 55.584 56.100 -1.008 0.000 0.957 524 R CB 0.139 29.600 30.300 -1.398 0.000 1.022 524 R HN 1.031 nan 8.270 nan 0.000 0.461 525 C N 1.745 120.929 119.300 -0.193 0.000 3.082 525 C HA 0.432 4.891 4.460 -0.001 0.000 0.384 525 C C 1.473 176.418 174.990 -0.075 0.000 1.832 525 C CA -0.790 58.191 59.018 -0.061 0.000 1.605 525 C CB 1.367 29.130 27.740 0.038 0.000 2.303 525 C HN 0.887 nan 8.230 nan 0.000 0.473 526 Q N 0.452 120.236 119.800 -0.026 0.000 2.181 526 Q HA -0.103 4.236 4.340 -0.001 0.000 0.205 526 Q C 1.437 177.428 176.000 -0.016 0.000 0.980 526 Q CA 2.214 58.006 55.803 -0.018 0.000 0.862 526 Q CB -0.338 28.398 28.738 -0.003 0.000 0.905 526 Q HN 0.978 nan 8.270 nan 0.000 0.429 527 T N -2.546 112.002 114.554 -0.011 0.000 3.258 527 T HA 0.527 4.877 4.350 -0.001 0.000 0.263 527 T C 0.530 175.215 174.700 -0.024 0.000 0.983 527 T CA 0.014 62.110 62.100 -0.007 0.000 0.907 527 T CB 0.640 69.509 68.868 0.002 0.000 1.096 527 T HN 0.430 nan 8.240 nan 0.000 0.556 528 G N 0.642 109.419 108.800 -0.039 0.000 2.500 528 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.209 528 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.209 528 G C -1.269 173.551 174.900 -0.134 0.000 1.283 528 G CA -0.889 44.201 45.100 -0.016 0.000 0.960 528 G HN 0.382 nan 8.290 nan 0.000 0.528 529 W N -0.106 121.098 121.300 -0.160 0.000 2.497 529 W HA 0.812 5.470 4.660 -0.004 0.000 0.359 529 W C 0.390 176.693 176.519 -0.360 0.000 1.131 529 W CA -0.175 57.102 57.345 -0.114 0.000 1.280 529 W CB 1.395 30.838 29.460 -0.028 0.000 1.319 529 W HN 0.768 nan 8.180 nan 0.000 0.626 530 H N -0.973 118.256 119.070 0.266 0.000 2.930 530 H HA 0.527 5.081 4.556 -0.003 0.000 0.371 530 H C -0.870 174.479 175.328 0.034 0.000 1.169 530 H CA -0.926 55.138 56.048 0.025 0.000 1.157 530 H CB 1.465 31.105 29.762 -0.203 0.000 1.789 530 H HN 0.050 nan 8.280 nan 0.000 0.547 531 V N 2.116 122.059 119.914 0.050 0.000 2.644 531 V HA 0.242 4.361 4.120 -0.001 0.000 0.295 531 V C -0.830 175.157 176.094 -0.177 0.000 1.053 531 V CA -0.514 61.819 62.300 0.055 0.000 0.987 531 V CB 0.597 32.462 31.823 0.071 0.000 1.006 531 V HN 0.638 nan 8.190 nan 0.000 0.472 532 Y N 2.153 122.530 120.300 0.129 0.000 2.326 532 Y HA 0.456 5.008 4.550 0.003 0.000 0.329 532 Y C 0.088 176.050 175.900 0.103 0.000 0.973 532 Y CA -0.763 57.393 58.100 0.094 0.000 1.162 532 Y CB 1.533 40.030 38.460 0.063 0.000 1.147 532 Y HN 0.649 nan 8.280 nan 0.000 0.456 533 N N 3.719 122.544 118.700 0.207 0.000 2.804 533 N HA 0.252 4.991 4.740 -0.001 0.000 0.251 533 N C -0.458 175.173 175.510 0.201 0.000 1.250 533 N CA -0.091 53.093 53.050 0.223 0.000 0.820 533 N CB 0.236 38.830 38.487 0.179 0.000 1.156 533 N HN 0.686 nan 8.380 nan 0.000 0.512 534 D N -0.188 120.325 120.400 0.188 0.000 3.927 534 D HA -0.321 4.318 4.640 -0.001 0.000 0.142 534 D C 0.963 177.331 176.300 0.113 0.000 0.830 534 D CA 2.441 56.519 54.000 0.130 0.000 1.091 534 D CB -1.243 39.645 40.800 0.147 0.000 0.495 534 D HN 0.519 nan 8.370 nan 0.000 0.489 535 S N 0.538 116.291 115.700 0.089 0.000 2.555 535 S HA -0.066 4.403 4.470 -0.001 0.000 0.230 535 S C 0.875 175.514 174.600 0.066 0.000 0.978 535 S CA 1.028 59.270 58.200 0.069 0.000 0.934 535 S CB 0.201 63.431 63.200 0.050 0.000 0.766 535 S HN 0.462 nan 8.310 nan 0.000 0.533 536 R N 0.763 121.307 120.500 0.073 0.000 2.338 536 R HA 0.610 4.950 4.340 -0.001 0.000 0.317 536 R C -1.716 174.594 176.300 0.015 0.000 0.968 536 R CA -0.467 55.659 56.100 0.043 0.000 0.849 536 R CB 1.449 31.774 30.300 0.042 0.000 1.128 536 R HN 0.176 nan 8.270 nan 0.000 0.448 537 V N 3.258 123.150 119.914 -0.036 0.000 2.604 537 V HA 0.594 4.713 4.120 -0.001 0.000 0.305 537 V C -0.675 175.357 176.094 -0.102 0.000 1.043 537 V CA -0.587 61.613 62.300 -0.168 0.000 0.888 537 V CB 1.807 33.486 31.823 -0.240 0.000 0.995 537 V HN 0.963 nan 8.190 nan 0.000 0.429 538 S N 4.483 120.127 115.700 -0.093 0.000 2.537 538 S HA 0.696 5.165 4.470 -0.001 0.000 0.271 538 S C -3.334 171.316 174.600 0.083 0.000 1.148 538 S CA -1.336 56.874 58.200 0.016 0.000 0.868 538 S CB 2.460 65.663 63.200 0.006 0.000 1.115 538 S HN 0.420 nan 8.310 nan 0.000 0.461 539 P HA 0.402 nan 4.420 nan 0.000 0.268 539 P C -1.040 176.242 177.300 -0.030 0.000 1.208 539 P CA -0.369 62.705 63.100 -0.043 0.000 0.777 539 P CB 0.596 32.265 31.700 -0.053 0.000 0.875 540 V N 1.196 121.085 119.914 -0.041 0.000 2.924 540 V HA 0.302 4.421 4.120 -0.001 0.000 0.300 540 V C -0.071 176.017 176.094 -0.010 0.000 1.227 540 V CA -0.429 61.867 62.300 -0.006 0.000 0.954 540 V CB 2.277 34.116 31.823 0.026 0.000 1.055 540 V HN 0.754 nan 8.190 nan 0.000 0.429 541 S N 3.587 119.265 115.700 -0.035 0.000 2.634 541 S HA 0.236 4.705 4.470 -0.001 0.000 0.261 541 S C 0.925 175.449 174.600 -0.125 0.000 1.271 541 S CA 0.325 58.499 58.200 -0.043 0.000 0.985 541 S CB 0.972 64.149 63.200 -0.038 0.000 0.968 541 S HN 0.929 nan 8.310 nan 0.000 0.568 542 E N 0.407 120.533 120.200 -0.125 0.000 2.526 542 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 542 E C 0.459 176.930 176.600 -0.215 0.000 1.091 542 E CA 0.420 56.672 56.400 -0.247 0.000 0.880 542 E CB -0.383 29.276 29.700 -0.069 0.000 0.873 542 E HN 0.681 nan 8.360 nan 0.000 0.527 543 N N -0.035 118.572 118.700 -0.154 0.000 2.460 543 N HA 0.027 4.766 4.740 -0.001 0.000 0.193 543 N C 1.441 176.875 175.510 -0.126 0.000 1.080 543 N CA 0.135 53.111 53.050 -0.124 0.000 0.869 543 N CB 0.325 38.764 38.487 -0.079 0.000 1.201 543 N HN 0.229 nan 8.380 nan 0.000 0.457 544 Q N 0.396 120.126 119.800 -0.116 0.000 2.172 544 Q HA 0.002 4.342 4.340 -0.001 0.000 0.200 544 Q C 2.096 178.029 176.000 -0.111 0.000 0.964 544 Q CA 0.889 56.640 55.803 -0.087 0.000 0.855 544 Q CB 0.196 28.901 28.738 -0.055 0.000 0.918 544 Q HN 0.072 nan 8.270 nan 0.000 0.444 545 V N 1.288 121.074 119.914 -0.213 0.000 2.233 545 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 545 V C 2.299 178.289 176.094 -0.173 0.000 1.050 545 V CA 2.051 64.176 62.300 -0.291 0.000 1.010 545 V CB -0.972 30.365 31.823 -0.809 0.000 0.637 545 V HN 0.442 nan 8.190 nan 0.000 0.444 546 A N 0.271 122.948 122.820 -0.239 0.000 2.024 546 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 546 A C 2.231 179.601 177.584 -0.357 0.000 1.164 546 A CA 2.102 53.964 52.037 -0.293 0.000 0.643 546 A CB -0.499 18.353 19.000 -0.247 0.000 0.806 546 A HN 0.724 nan 8.150 nan 0.000 0.451 547 S N -0.925 114.659 115.700 -0.194 0.000 2.572 547 S HA 0.274 4.744 4.470 -0.001 0.000 0.228 547 S C 0.462 175.038 174.600 -0.040 0.000 0.963 547 S CA 0.050 58.165 58.200 -0.141 0.000 0.939 547 S CB -0.182 62.957 63.200 -0.102 0.000 0.804 547 S HN 0.236 nan 8.310 nan 0.000 0.480 548 S N 2.188 117.911 115.700 0.038 0.000 2.579 548 S HA 0.148 4.617 4.470 -0.001 0.000 0.275 548 S C 1.105 175.833 174.600 0.214 0.000 1.345 548 S CA -0.441 57.837 58.200 0.130 0.000 1.031 548 S CB 1.142 64.446 63.200 0.173 0.000 0.892 548 S HN 0.601 nan 8.310 nan 0.000 0.529 549 E N 1.901 122.202 120.200 0.167 0.000 2.031 549 E HA -0.009 4.340 4.350 -0.001 0.000 0.193 549 E C 0.818 177.577 176.600 0.265 0.000 0.994 549 E CA 0.769 57.275 56.400 0.177 0.000 0.800 549 E CB -0.286 29.477 29.700 0.106 0.000 0.752 549 E HN 0.977 nan 8.360 nan 0.000 0.447 550 G N -0.597 108.336 108.800 0.222 0.000 2.854 550 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.686 550 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.686 550 G C -0.479 174.526 174.900 0.174 0.000 1.202 550 G CA 0.163 45.344 45.100 0.134 0.000 0.878 550 G HN 0.359 nan 8.290 nan 0.000 0.583 551 Y N 1.417 121.736 120.300 0.031 0.000 2.912 551 Y HA 0.509 5.058 4.550 -0.002 0.000 0.250 551 Y C 0.967 176.899 175.900 0.052 0.000 1.073 551 Y CA 0.871 59.002 58.100 0.051 0.000 1.275 551 Y CB 0.508 39.078 38.460 0.182 0.000 1.470 551 Y HN 0.811 nan 8.280 nan 0.000 0.447 552 V N 3.741 123.652 119.914 -0.005 0.000 2.409 552 V HA 0.403 4.522 4.120 -0.001 0.000 0.291 552 V C -0.715 175.324 176.094 -0.091 0.000 1.020 552 V CA -0.818 61.393 62.300 -0.147 0.000 0.848 552 V CB 1.464 33.206 31.823 -0.136 0.000 0.990 552 V HN 0.084 nan 8.190 nan 0.000 0.430 553 L N 4.800 125.904 121.223 -0.200 0.000 2.322 553 L HA 0.617 4.956 4.340 -0.001 0.000 0.281 553 L C -1.101 175.672 176.870 -0.161 0.000 1.014 553 L CA -0.330 54.406 54.840 -0.174 0.000 0.815 553 L CB 1.695 43.633 42.059 -0.201 0.000 1.247 553 L HN 0.447 nan 8.230 nan 0.000 0.421 554 F N 2.307 122.060 119.950 -0.328 0.000 2.332 554 F HA 0.435 4.961 4.527 -0.001 0.000 0.368 554 F C -0.305 175.323 175.800 -0.287 0.000 1.110 554 F CA -0.458 57.368 58.000 -0.289 0.000 1.087 554 F CB 0.612 39.277 39.000 -0.558 0.000 1.235 554 F HN 0.215 nan 8.300 nan 0.000 0.470 555 Y N 1.702 122.159 120.300 0.260 0.000 2.420 555 Y HA 0.472 5.022 4.550 -0.001 0.000 0.334 555 Y C -0.104 176.140 175.900 0.573 0.000 1.094 555 Y CA -0.868 57.455 58.100 0.371 0.000 1.126 555 Y CB 1.756 40.277 38.460 0.102 0.000 1.217 555 Y HN 0.488 nan 8.280 nan 0.000 0.462 556 Q N 2.437 122.720 119.800 0.806 0.000 2.340 556 Q HA 0.521 4.861 4.340 -0.001 0.000 0.268 556 Q C -1.468 174.824 176.000 0.487 0.000 1.031 556 Q CA -0.889 55.255 55.803 0.570 0.000 0.804 556 Q CB 1.902 30.752 28.738 0.188 0.000 1.286 556 Q HN 0.680 nan 8.270 nan 0.000 0.448 557 L N 3.166 124.536 121.223 0.246 0.000 2.601 557 L HA 0.012 4.351 4.340 -0.001 0.000 0.277 557 L C -0.049 176.756 176.870 -0.108 0.000 1.219 557 L CA 0.179 54.872 54.840 -0.244 0.000 0.915 557 L CB 0.424 42.344 42.059 -0.231 0.000 1.160 557 L HN 0.740 nan 8.230 nan 0.000 0.494 558 M N 0.000 119.509 119.600 -0.151 0.000 2.572 558 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 558 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 558 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 558 M HN 0.000 nan 8.290 nan 0.000 0.411