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_E 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 SLPIPKKGFA DATA SEQUENCE GGKVSLRDCF 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 0.000 175.299 175.328 -0.048 0.000 0.993 211 H CA 0.000 55.963 56.048 -0.141 0.000 1.023 211 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 212 V N 0.659 120.697 119.914 0.208 0.000 3.007 212 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 212 V C 0.246 176.456 176.094 0.194 0.000 1.120 212 V CA -0.039 62.340 62.300 0.132 0.000 0.980 212 V CB 1.944 33.794 31.823 0.046 0.000 1.033 212 V HN 0.537 nan 8.190 nan 0.000 0.429 213 G N 2.626 111.511 108.800 0.142 0.000 2.753 213 G HA2 0.760 4.720 3.960 -0.000 0.000 0.285 213 G HA3 0.760 4.720 3.960 -0.000 0.000 0.285 213 G C -1.486 173.466 174.900 0.086 0.000 1.344 213 G CA -0.729 44.471 45.100 0.167 0.000 1.050 213 G HN 0.630 nan 8.290 nan 0.000 0.532 214 L N 0.195 121.460 121.223 0.070 0.000 2.381 214 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 214 L C 0.334 177.226 176.870 0.037 0.000 0.997 214 L CA -1.052 53.804 54.840 0.027 0.000 0.818 214 L CB 2.153 44.202 42.059 -0.016 0.000 1.310 214 L HN 0.348 nan 8.230 nan 0.000 0.416 215 R N 1.346 121.865 120.500 0.032 0.000 2.734 215 R HA 0.043 4.383 4.340 -0.000 0.000 0.266 215 R C -0.385 175.939 176.300 0.040 0.000 1.044 215 R CA -0.108 56.017 56.100 0.042 0.000 1.128 215 R CB 0.206 30.532 30.300 0.043 0.000 1.010 215 R HN 0.571 nan 8.270 nan 0.000 0.461 216 N N 1.098 119.833 118.700 0.058 0.000 2.456 216 N HA 0.175 4.915 4.740 -0.000 0.000 0.288 216 N C -0.006 175.553 175.510 0.080 0.000 1.059 216 N CA -0.337 52.754 53.050 0.067 0.000 0.946 216 N CB 0.679 39.227 38.487 0.102 0.000 1.150 216 N HN 0.398 nan 8.380 nan 0.000 0.479 217 L N 2.459 123.735 121.223 0.088 0.000 3.066 217 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 217 L C 0.367 177.385 176.870 0.246 0.000 1.232 217 L CA -0.400 54.521 54.840 0.135 0.000 1.031 217 L CB 0.426 42.546 42.059 0.102 0.000 1.379 217 L HN 0.800 nan 8.230 nan 0.000 0.563 218 G N 0.504 109.443 108.800 0.232 0.000 2.721 218 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.462 218 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.462 218 G C 0.134 175.225 174.900 0.319 0.000 1.062 218 G CA -0.296 45.008 45.100 0.339 0.000 1.233 218 G HN 0.457 nan 8.290 nan 0.000 0.545 219 N N -1.051 117.800 118.700 0.252 0.000 2.708 219 N HA -0.265 4.475 4.740 -0.000 0.000 0.251 219 N C 1.438 177.124 175.510 0.293 0.000 1.123 219 N CA 1.845 55.063 53.050 0.280 0.000 0.739 219 N CB -0.729 37.938 38.487 0.301 0.000 1.113 219 N HN 1.332 nan 8.380 nan 0.000 0.561 220 T N -3.435 111.181 114.554 0.103 0.000 3.324 220 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 220 T C 1.908 176.364 174.700 -0.406 0.000 1.059 220 T CA 0.211 62.160 62.100 -0.252 0.000 0.951 220 T CB -0.917 67.802 68.868 -0.249 0.000 1.030 220 T HN 0.519 nan 8.240 nan 0.000 0.576 221 C N 0.688 119.929 119.300 -0.098 0.000 2.419 221 C HA 0.064 4.523 4.460 -0.000 0.000 0.283 221 C C 2.196 177.076 174.990 -0.183 0.000 1.373 221 C CA -0.176 58.775 59.018 -0.112 0.000 1.781 221 C CB -2.296 25.357 27.740 -0.145 0.000 1.886 221 C HN 0.718 nan 8.230 nan 0.000 0.520 222 F N 0.828 120.734 119.950 -0.074 0.000 2.502 222 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 222 F C 1.926 177.479 175.800 -0.410 0.000 1.111 222 F CA 0.693 58.534 58.000 -0.264 0.000 1.445 222 F CB -0.757 38.144 39.000 -0.164 0.000 1.081 222 F HN 0.258 nan 8.300 nan 0.000 0.558 223 L N 0.231 120.694 121.223 -1.266 0.000 2.253 223 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 223 L C 1.975 178.503 176.870 -0.570 0.000 1.078 223 L CA 0.801 54.883 54.840 -1.264 0.000 0.805 223 L CB -0.481 40.763 42.059 -1.359 0.000 0.963 223 L HN -0.050 nan 8.230 nan 0.000 0.459 224 N N 1.154 119.600 118.700 -0.423 0.000 2.025 224 N HA -0.205 4.534 4.740 -0.000 0.000 0.194 224 N C 1.810 177.235 175.510 -0.142 0.000 1.044 224 N CA 1.933 54.859 53.050 -0.206 0.000 0.851 224 N CB -0.609 37.808 38.487 -0.116 0.000 1.036 224 N HN 0.488 nan 8.380 nan 0.000 0.422 225 A N 0.479 123.233 122.820 -0.110 0.000 1.968 225 A HA -0.001 4.318 4.320 -0.000 0.000 0.217 225 A C 2.509 180.075 177.584 -0.030 0.000 1.169 225 A CA 0.946 52.968 52.037 -0.025 0.000 0.638 225 A CB -0.566 18.480 19.000 0.078 0.000 0.812 225 A HN 0.121 nan 8.150 nan 0.000 0.446 226 V N -0.229 119.681 119.914 -0.006 0.000 2.379 226 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 226 V C 2.458 178.601 176.094 0.081 0.000 1.044 226 V CA 1.572 63.953 62.300 0.135 0.000 1.036 226 V CB -0.662 31.408 31.823 0.411 0.000 0.664 226 V HN 0.465 nan 8.190 nan 0.000 0.453 227 L N -0.091 121.154 121.223 0.037 0.000 2.013 227 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 227 L C 2.605 179.387 176.870 -0.148 0.000 1.073 227 L CA 1.859 56.668 54.840 -0.052 0.000 0.753 227 L CB -1.275 40.679 42.059 -0.174 0.000 0.890 227 L HN 0.365 nan 8.230 nan 0.000 0.432 228 Q N -1.220 118.453 119.800 -0.213 0.000 2.050 228 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 228 Q C 2.465 178.271 176.000 -0.323 0.000 0.980 228 Q CA 2.025 57.614 55.803 -0.357 0.000 0.840 228 Q CB -0.873 27.543 28.738 -0.537 0.000 0.898 228 Q HN 0.561 nan 8.270 nan 0.000 0.424 229 C N 0.623 119.726 119.300 -0.329 0.000 2.425 229 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 229 C C 2.872 177.627 174.990 -0.391 0.000 1.280 229 C CA 0.406 59.097 59.018 -0.545 0.000 1.744 229 C CB -1.323 25.743 27.740 -1.123 0.000 1.989 229 C HN 0.390 nan 8.230 nan 0.000 0.491 230 L N 1.194 122.321 121.223 -0.159 0.000 2.044 230 L HA -0.106 4.233 4.340 -0.000 0.000 0.205 230 L C 2.814 179.726 176.870 0.069 0.000 1.075 230 L CA 1.778 56.674 54.840 0.092 0.000 0.747 230 L CB -0.819 41.435 42.059 0.325 0.000 0.903 230 L HN 0.393 nan 8.230 nan 0.000 0.435 231 S N -0.667 115.006 115.700 -0.045 0.000 2.419 231 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 231 S C 1.902 176.493 174.600 -0.015 0.000 1.019 231 S CA 1.665 59.827 58.200 -0.065 0.000 0.982 231 S CB -0.189 62.927 63.200 -0.139 0.000 0.789 231 S HN 0.396 nan 8.310 nan 0.000 0.490 232 S N 0.788 116.474 115.700 -0.023 0.000 2.603 232 S HA 0.124 4.594 4.470 -0.000 0.000 0.220 232 S C 0.349 175.004 174.600 0.090 0.000 0.967 232 S CA 0.175 58.401 58.200 0.044 0.000 0.920 232 S CB 0.082 63.313 63.200 0.052 0.000 0.773 232 S HN 0.550 nan 8.310 nan 0.000 0.529 233 T N 2.752 117.365 114.554 0.099 0.000 2.891 233 T HA 0.266 4.616 4.350 -0.000 0.000 0.315 233 T C 0.983 175.683 174.700 -0.001 0.000 1.054 233 T CA -0.377 61.734 62.100 0.019 0.000 0.958 233 T CB 0.817 69.808 68.868 0.205 0.000 1.008 233 T HN 0.218 nan 8.240 nan 0.000 0.521 234 R N 3.023 123.471 120.500 -0.086 0.000 2.081 234 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 234 R C -0.607 175.704 176.300 0.018 0.000 1.131 234 R CA 1.312 57.398 56.100 -0.024 0.000 0.960 234 R CB -1.042 29.231 30.300 -0.045 0.000 0.856 234 R HN 0.426 nan 8.270 nan 0.000 0.436 235 P HA -0.143 nan 4.420 nan 0.000 0.218 235 P C 1.152 178.532 177.300 0.134 0.000 1.149 235 P CA 0.890 64.028 63.100 0.064 0.000 0.817 235 P CB 0.069 31.798 31.700 0.048 0.000 0.785 236 L N -0.265 121.055 121.223 0.162 0.000 2.072 236 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 236 L C 2.627 179.659 176.870 0.269 0.000 1.079 236 L CA 1.624 56.614 54.840 0.250 0.000 0.752 236 L CB -1.022 41.221 42.059 0.307 0.000 0.906 236 L HN -0.244 nan 8.230 nan 0.000 0.436 237 R N -0.309 120.287 120.500 0.160 0.000 2.097 237 R HA -0.201 4.138 4.340 -0.000 0.000 0.236 237 R C 1.917 178.225 176.300 0.013 0.000 1.135 237 R CA 2.194 58.334 56.100 0.066 0.000 0.934 237 R CB -0.470 29.841 30.300 0.018 0.000 0.846 237 R HN 0.417 nan 8.270 nan 0.000 0.431 238 D N 0.032 120.436 120.400 0.006 0.000 2.104 238 D HA -0.209 4.430 4.640 -0.000 0.000 0.194 238 D C 1.639 177.965 176.300 0.043 0.000 0.994 238 D CA 1.145 55.121 54.000 -0.041 0.000 0.830 238 D CB -0.528 40.264 40.800 -0.013 0.000 0.959 238 D HN 0.212 nan 8.370 nan 0.000 0.452 239 F N 1.265 121.223 119.950 0.014 0.000 2.147 239 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 239 F C 2.261 178.129 175.800 0.114 0.000 1.084 239 F CA 1.176 59.215 58.000 0.065 0.000 1.268 239 F CB -0.224 38.847 39.000 0.118 0.000 1.009 239 F HN 0.010 nan 8.300 nan 0.000 0.486 240 C N -0.199 119.214 119.300 0.189 0.000 2.518 240 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 240 C C 2.796 177.791 174.990 0.008 0.000 1.279 240 C CA 0.581 59.711 59.018 0.187 0.000 1.703 240 C CB -1.240 26.634 27.740 0.223 0.000 2.072 240 C HN 0.485 nan 8.230 nan 0.000 0.487 241 L N 0.400 121.545 121.223 -0.130 0.000 2.127 241 L HA -0.156 4.183 4.340 -0.000 0.000 0.211 241 L C 2.650 179.370 176.870 -0.250 0.000 1.089 241 L CA 1.495 56.182 54.840 -0.254 0.000 0.757 241 L CB -0.462 41.305 42.059 -0.487 0.000 0.899 241 L HN 0.386 nan 8.230 nan 0.000 0.434 242 R N -0.262 120.090 120.500 -0.247 0.000 2.299 242 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 242 R C 0.168 176.258 176.300 -0.349 0.000 0.971 242 R CA -0.106 55.838 56.100 -0.260 0.000 1.030 242 R CB 0.130 30.299 30.300 -0.217 0.000 0.932 242 R HN 0.207 nan 8.270 nan 0.000 0.477 243 R N 0.796 121.026 120.500 -0.451 0.000 3.416 243 R HA -0.188 4.152 4.340 -0.000 0.000 0.263 243 R C -0.618 175.059 176.300 -1.039 0.000 1.053 243 R CA 0.703 56.272 56.100 -0.886 0.000 0.705 243 R CB -1.784 28.105 30.300 -0.686 0.000 1.124 243 R HN 0.305 nan 8.270 nan 0.000 0.444 244 D N 0.253 120.106 120.400 -0.911 0.000 2.310 244 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 244 D C 1.668 177.557 176.300 -0.684 0.000 0.965 244 D CA 1.241 54.819 54.000 -0.704 0.000 0.879 244 D CB -0.215 40.264 40.800 -0.534 0.000 0.921 244 D HN 0.542 nan 8.370 nan 0.000 0.510 245 F N 0.573 120.121 119.950 -0.670 0.000 2.186 245 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 245 F C 2.307 178.049 175.800 -0.096 0.000 1.090 245 F CA 0.250 58.111 58.000 -0.232 0.000 1.307 245 F CB -0.894 38.058 39.000 -0.080 0.000 1.019 245 F HN -0.264 nan 8.300 nan 0.000 0.489 246 R N 0.447 120.636 120.500 -0.517 0.000 2.165 246 R HA -0.189 4.151 4.340 -0.000 0.000 0.254 246 R C 2.004 178.234 176.300 -0.117 0.000 1.153 246 R CA 2.228 58.174 56.100 -0.257 0.000 0.971 246 R CB -0.491 29.566 30.300 -0.404 0.000 0.878 246 R HN 0.419 nan 8.270 nan 0.000 0.449 247 Q N -0.407 119.312 119.800 -0.136 0.000 2.356 247 Q HA 0.031 4.371 4.340 -0.000 0.000 0.205 247 Q C 1.178 177.173 176.000 -0.008 0.000 0.901 247 Q CA 0.258 56.020 55.803 -0.067 0.000 0.938 247 Q CB 0.717 29.404 28.738 -0.085 0.000 1.081 247 Q HN 0.366 nan 8.270 nan 0.000 0.517 248 E N 0.719 120.943 120.200 0.040 0.000 2.265 248 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 248 E C 0.900 177.531 176.600 0.050 0.000 0.996 248 E CA 0.268 56.721 56.400 0.088 0.000 0.832 248 E CB -0.107 29.705 29.700 0.187 0.000 0.756 248 E HN -0.016 nan 8.360 nan 0.000 0.491 257 E N 0.793 120.947 120.200 -0.078 0.000 2.031 257 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 257 E C 1.591 178.175 176.600 -0.028 0.000 0.994 257 E CA 1.195 57.590 56.400 -0.008 0.000 0.800 257 E CB 0.278 30.036 29.700 0.098 0.000 0.752 257 E HN 0.345 nan 8.360 nan 0.000 0.447 258 L N 0.738 121.861 121.223 -0.166 0.000 2.093 258 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 258 L C 2.210 179.087 176.870 0.011 0.000 1.085 258 L CA 1.848 56.647 54.840 -0.068 0.000 0.755 258 L CB -0.582 41.353 42.059 -0.206 0.000 0.904 258 L HN 0.092 nan 8.230 nan 0.000 0.435 259 T N -0.442 114.014 114.554 -0.164 0.000 2.777 259 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 259 T C 1.556 176.092 174.700 -0.272 0.000 1.040 259 T CA 1.713 63.624 62.100 -0.315 0.000 1.141 259 T CB -0.281 68.196 68.868 -0.650 0.000 0.868 259 T HN 0.510 nan 8.240 nan 0.000 0.444 260 E N 1.422 121.548 120.200 -0.124 0.000 2.268 260 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 260 E C 2.315 178.993 176.600 0.130 0.000 0.995 260 E CA 0.771 57.217 56.400 0.077 0.000 0.836 260 E CB -0.156 29.624 29.700 0.133 0.000 0.763 260 E HN 0.507 nan 8.360 nan 0.000 0.491 261 A N 0.741 123.667 122.820 0.177 0.000 1.984 261 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 261 A C 1.820 179.620 177.584 0.360 0.000 1.173 261 A CA 0.203 52.407 52.037 0.278 0.000 0.673 261 A CB -0.395 18.794 19.000 0.314 0.000 0.830 261 A HN 0.286 nan 8.150 nan 0.000 0.453 262 F N 1.312 121.395 119.950 0.221 0.000 2.039 262 F HA -0.011 4.516 4.527 -0.000 0.000 0.294 262 F C 2.548 178.309 175.800 -0.064 0.000 1.130 262 F CA 1.428 59.436 58.000 0.014 0.000 1.189 262 F CB -0.697 38.334 39.000 0.052 0.000 0.983 262 F HN 0.248 nan 8.300 nan 0.000 0.471 263 A N 0.713 123.555 122.820 0.038 0.000 1.929 263 A HA -0.367 3.953 4.320 -0.000 0.000 0.221 263 A C 1.581 179.117 177.584 -0.081 0.000 1.211 263 A CA 2.607 54.651 52.037 0.013 0.000 0.657 263 A CB -1.598 17.538 19.000 0.227 0.000 0.827 263 A HN 0.704 nan 8.150 nan 0.000 0.462 264 D N -1.562 118.819 120.400 -0.031 0.000 2.339 264 D HA 0.178 4.818 4.640 -0.000 0.000 0.217 264 D C 1.144 177.391 176.300 -0.090 0.000 1.050 264 D CA 0.564 54.540 54.000 -0.041 0.000 0.856 264 D CB -0.158 40.654 40.800 0.020 0.000 0.922 264 D HN 0.220 nan 8.370 nan 0.000 0.518 265 V N 0.544 120.339 119.914 -0.199 0.000 2.302 265 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 265 V C 2.259 178.193 176.094 -0.266 0.000 1.036 265 V CA 0.664 62.820 62.300 -0.240 0.000 1.020 265 V CB -0.341 31.248 31.823 -0.390 0.000 0.657 265 V HN 0.160 nan 8.190 nan 0.000 0.453 266 I N 1.718 122.032 120.570 -0.427 0.000 2.229 266 I HA -0.256 3.914 4.170 -0.000 0.000 0.250 266 I C 2.504 178.536 176.117 -0.142 0.000 1.096 266 I CA 2.066 63.164 61.300 -0.336 0.000 1.358 266 I CB -1.944 35.783 38.000 -0.454 0.000 1.047 266 I HN 0.367 nan 8.210 nan 0.000 0.422 267 G N 0.294 109.023 108.800 -0.119 0.000 2.453 267 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.215 267 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.215 267 G C 1.835 176.773 174.900 0.064 0.000 1.201 267 G CA 1.198 46.283 45.100 -0.025 0.000 0.784 267 G HN 0.511 nan 8.290 nan 0.000 0.545 268 A N 0.321 123.153 122.820 0.019 0.000 2.054 268 A HA -0.067 4.253 4.320 -0.000 0.000 0.223 268 A C 2.289 179.900 177.584 0.045 0.000 1.169 268 A CA 1.545 53.599 52.037 0.029 0.000 0.655 268 A CB -0.382 18.615 19.000 -0.004 0.000 0.812 268 A HN 0.397 nan 8.150 nan 0.000 0.462 269 L N -3.033 118.219 121.223 0.049 0.000 2.592 269 L HA 0.018 4.358 4.340 -0.000 0.000 0.227 269 L C 2.017 178.979 176.870 0.154 0.000 1.127 269 L CA 0.060 54.935 54.840 0.058 0.000 0.884 269 L CB -0.142 41.913 42.059 -0.008 0.000 1.065 269 L HN 0.782 nan 8.230 nan 0.000 0.457 270 W N 0.333 121.632 121.300 -0.002 0.000 2.651 270 W HA -0.009 4.651 4.660 -0.000 0.000 0.311 270 W C 0.768 177.434 176.519 0.245 0.000 1.114 270 W CA 1.028 58.409 57.345 0.060 0.000 1.490 270 W CB 0.156 29.596 29.460 -0.034 0.000 1.182 270 W HN -0.024 nan 8.180 nan 0.000 0.495 271 H N 1.235 119.999 119.070 -0.509 0.000 2.439 271 H HA 0.359 4.914 4.556 -0.000 0.000 0.239 271 H C -2.222 172.874 175.328 -0.386 0.000 1.432 271 H CA -2.711 52.916 56.048 -0.700 0.000 1.373 271 H CB -0.507 28.613 29.762 -1.069 0.000 1.463 271 H HN -0.065 nan 8.280 nan 0.000 0.530 272 P HA 0.075 nan 4.420 nan 0.000 0.276 272 P C 0.242 177.383 177.300 -0.265 0.000 1.230 272 P CA -0.359 62.606 63.100 -0.226 0.000 0.776 272 P CB 1.901 33.470 31.700 -0.219 0.000 0.888 273 D N 0.593 120.902 120.400 -0.153 0.000 2.146 273 D HA -0.077 4.563 4.640 -0.000 0.000 0.209 273 D C 0.980 177.212 176.300 -0.113 0.000 0.973 273 D CA 0.778 54.699 54.000 -0.131 0.000 0.860 273 D CB -1.217 39.536 40.800 -0.077 0.000 1.015 273 D HN 0.433 nan 8.370 nan 0.000 0.465 274 S N -0.967 114.686 115.700 -0.078 0.000 2.626 274 S HA 0.180 4.649 4.470 -0.000 0.000 0.257 274 S C 1.086 175.649 174.600 -0.062 0.000 1.288 274 S CA -0.466 57.701 58.200 -0.054 0.000 0.980 274 S CB 1.177 64.359 63.200 -0.031 0.000 0.975 274 S HN 0.395 nan 8.310 nan 0.000 0.577 275 C N 0.728 120.008 119.300 -0.033 0.000 2.791 275 C HA 0.355 4.815 4.460 -0.000 0.000 0.270 275 C C 0.797 175.786 174.990 -0.003 0.000 1.257 275 C CA -0.348 58.660 59.018 -0.016 0.000 1.699 275 C CB -1.513 26.227 27.740 -0.000 0.000 1.904 275 C HN 0.776 nan 8.230 nan 0.000 0.603 276 E N 1.865 122.062 120.200 -0.004 0.000 2.708 276 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 276 E C 0.407 177.014 176.600 0.012 0.000 0.937 276 E CA 0.303 56.707 56.400 0.006 0.000 0.953 276 E CB 0.512 30.215 29.700 0.004 0.000 0.915 276 E HN 0.542 nan 8.360 nan 0.000 0.487 277 A N 3.483 126.316 122.820 0.023 0.000 2.386 277 A HA 0.204 4.524 4.320 -0.000 0.000 0.248 277 A C 0.180 177.778 177.584 0.024 0.000 1.082 277 A CA -0.534 51.521 52.037 0.031 0.000 0.789 277 A CB 0.561 19.585 19.000 0.040 0.000 1.025 277 A HN 0.388 nan 8.150 nan 0.000 0.490 278 V N 2.582 122.508 119.914 0.021 0.000 2.715 278 V HA 0.071 4.191 4.120 -0.000 0.000 0.299 278 V C 0.620 176.725 176.094 0.018 0.000 1.054 278 V CA -0.375 61.932 62.300 0.012 0.000 1.077 278 V CB 0.982 32.802 31.823 -0.005 0.000 0.972 278 V HN 0.899 nan 8.190 nan 0.000 0.484 279 N N 5.763 124.478 118.700 0.025 0.000 2.457 279 N HA 0.366 5.106 4.740 -0.000 0.000 0.250 279 N C -2.035 173.505 175.510 0.049 0.000 0.982 279 N CA -1.776 51.296 53.050 0.037 0.000 0.941 279 N CB 1.856 40.369 38.487 0.043 0.000 1.120 279 N HN 0.373 nan 8.380 nan 0.000 0.505 280 P HA 0.207 nan 4.420 nan 0.000 0.259 280 P C 0.782 178.173 177.300 0.151 0.000 1.530 280 P CA -0.112 63.054 63.100 0.109 0.000 1.022 280 P CB 0.343 32.096 31.700 0.088 0.000 1.514 281 T N 1.001 115.618 114.554 0.106 0.000 2.565 281 T HA -0.269 4.080 4.350 -0.000 0.000 0.265 281 T C 1.907 176.675 174.700 0.113 0.000 1.082 281 T CA 2.236 64.395 62.100 0.097 0.000 1.173 281 T CB -0.315 68.602 68.868 0.080 0.000 0.864 281 T HN 0.168 nan 8.240 nan 0.000 0.425 282 R N 0.805 121.380 120.500 0.125 0.000 2.070 282 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 282 R C 2.066 178.452 176.300 0.144 0.000 1.137 282 R CA 1.728 57.900 56.100 0.120 0.000 0.945 282 R CB -1.388 28.982 30.300 0.116 0.000 0.845 282 R HN 0.429 nan 8.270 nan 0.000 0.430 283 F N 1.708 121.715 119.950 0.094 0.000 2.087 283 F HA -0.259 4.268 4.527 0.000 0.000 0.299 283 F C 2.377 178.295 175.800 0.197 0.000 1.100 283 F CA 2.427 60.509 58.000 0.137 0.000 1.226 283 F CB -0.417 38.647 39.000 0.107 0.000 0.983 283 F HN 0.084 nan 8.300 nan 0.000 0.479 284 R N 0.786 121.286 120.500 -0.001 0.000 2.092 284 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 284 R C 2.296 178.607 176.300 0.019 0.000 1.119 284 R CA 1.176 57.263 56.100 -0.023 0.000 0.970 284 R CB -0.827 29.520 30.300 0.078 0.000 0.864 284 R HN 0.419 nan 8.270 nan 0.000 0.440 285 A N 0.698 123.532 122.820 0.022 0.000 1.892 285 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 285 A C 2.345 179.925 177.584 -0.007 0.000 1.188 285 A CA 2.055 54.101 52.037 0.016 0.000 0.631 285 A CB -0.751 18.266 19.000 0.029 0.000 0.822 285 A HN 0.225 nan 8.150 nan 0.000 0.447 286 V N -1.281 118.627 119.914 -0.010 0.000 2.358 286 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 286 V C 2.280 178.390 176.094 0.027 0.000 1.047 286 V CA 1.945 64.265 62.300 0.033 0.000 1.035 286 V CB -1.022 30.853 31.823 0.087 0.000 0.658 286 V HN 0.638 nan 8.190 nan 0.000 0.452 287 F N 2.143 121.956 119.950 -0.229 0.000 2.095 287 F HA -0.263 4.264 4.527 0.000 0.000 0.298 287 F C 2.588 178.368 175.800 -0.032 0.000 1.104 287 F CA 2.319 60.196 58.000 -0.206 0.000 1.232 287 F CB -0.384 38.388 39.000 -0.381 0.000 0.987 287 F HN 0.339 nan 8.300 nan 0.000 0.475 288 Q N 0.300 120.008 119.800 -0.154 0.000 2.389 288 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 288 Q C 1.963 177.847 176.000 -0.193 0.000 0.944 288 Q CA 1.149 56.848 55.803 -0.174 0.000 0.908 288 Q CB -0.464 28.327 28.738 0.088 0.000 1.002 288 Q HN 0.496 nan 8.270 nan 0.000 0.493 289 K N 0.756 121.038 120.400 -0.197 0.000 2.097 289 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 289 K C 0.765 177.099 176.600 -0.444 0.000 1.049 289 K CA 1.350 57.459 56.287 -0.298 0.000 0.933 289 K CB -0.128 32.176 32.500 -0.327 0.000 0.717 289 K HN 0.277 nan 8.250 nan 0.000 0.442 290 Y N -0.577 119.570 120.300 -0.255 0.000 2.457 290 Y HA 0.244 4.794 4.550 0.000 0.000 0.263 290 Y C -0.248 175.459 175.900 -0.320 0.000 1.164 290 Y CA -0.244 57.707 58.100 -0.249 0.000 1.274 290 Y CB 1.199 39.523 38.460 -0.226 0.000 1.097 290 Y HN -0.204 nan 8.280 nan 0.000 0.523 291 V N 1.684 121.395 119.914 -0.338 0.000 2.666 291 V HA 0.147 4.267 4.120 -0.000 0.000 0.269 291 V C -1.923 174.064 176.094 -0.177 0.000 0.926 291 V CA -1.035 61.051 62.300 -0.358 0.000 1.035 291 V CB 1.244 32.569 31.823 -0.831 0.000 1.099 291 V HN -0.036 nan 8.190 nan 0.000 0.519 292 P HA -0.157 nan 4.420 nan 0.000 0.219 292 P C 1.792 179.127 177.300 0.057 0.000 1.146 292 P CA 1.708 64.792 63.100 -0.026 0.000 0.808 292 P CB 0.167 31.844 31.700 -0.038 0.000 0.779 293 S N -1.745 114.018 115.700 0.107 0.000 2.537 293 S HA -0.103 4.367 4.470 -0.000 0.000 0.240 293 S C 1.093 175.838 174.600 0.241 0.000 0.981 293 S CA 0.660 58.957 58.200 0.161 0.000 0.948 293 S CB -1.297 62.014 63.200 0.185 0.000 0.759 293 S HN -0.027 nan 8.310 nan 0.000 0.531 294 F N 2.832 122.818 119.950 0.059 0.000 2.684 294 F HA 0.408 4.935 4.527 -0.001 0.000 0.298 294 F C 1.233 177.114 175.800 0.134 0.000 1.120 294 F CA -1.067 57.038 58.000 0.174 0.000 1.332 294 F CB -0.117 39.173 39.000 0.485 0.000 0.986 294 F HN 0.257 nan 8.300 nan 0.000 0.524 295 S N -0.556 115.243 115.700 0.164 0.000 2.614 295 S HA 0.745 5.215 4.470 -0.000 0.000 0.265 295 S C 0.667 175.301 174.600 0.057 0.000 1.303 295 S CA 0.210 58.462 58.200 0.087 0.000 1.000 295 S CB 1.359 64.590 63.200 0.052 0.000 0.935 295 S HN 0.775 nan 8.310 nan 0.000 0.551 296 G N 0.859 109.674 108.800 0.026 0.000 2.545 296 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 296 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 296 G C -0.596 174.285 174.900 -0.031 0.000 1.314 296 G CA 0.073 45.228 45.100 0.092 0.000 0.906 296 G HN 1.038 nan 8.290 nan 0.000 0.563 297 Y N 1.081 121.435 120.300 0.090 0.000 2.779 297 Y HA 0.447 4.997 4.550 -0.001 0.000 0.251 297 Y C 1.448 177.411 175.900 0.105 0.000 1.145 297 Y CA 0.198 58.366 58.100 0.113 0.000 1.201 297 Y CB 0.447 38.961 38.460 0.090 0.000 1.281 297 Y HN 0.765 nan 8.280 nan 0.000 0.563 298 S N 0.628 116.434 115.700 0.178 0.000 2.562 298 S HA 0.140 4.609 4.470 -0.000 0.000 0.281 298 S C 0.073 174.717 174.600 0.074 0.000 1.333 298 S CA -0.846 57.414 58.200 0.099 0.000 1.052 298 S CB 0.791 64.002 63.200 0.018 0.000 0.884 298 S HN 0.292 nan 8.310 nan 0.000 0.506 299 Q N 1.306 121.160 119.800 0.091 0.000 2.395 299 Q HA 0.234 4.574 4.340 -0.000 0.000 0.271 299 Q C -0.244 175.655 176.000 -0.168 0.000 1.026 299 Q CA 0.344 56.192 55.803 0.075 0.000 0.900 299 Q CB 0.303 29.142 28.738 0.169 0.000 1.266 299 Q HN 0.679 nan 8.270 nan 0.000 0.430 300 Q N 0.114 119.660 119.800 -0.424 0.000 2.511 300 Q HA 0.182 4.522 4.340 -0.000 0.000 0.289 300 Q C -1.706 174.092 176.000 -0.336 0.000 1.021 300 Q CA -0.646 54.767 55.803 -0.649 0.000 0.785 300 Q CB 2.079 30.083 28.738 -1.224 0.000 1.472 300 Q HN 0.554 nan 8.270 nan 0.000 0.411 301 D N 0.200 120.550 120.400 -0.083 0.000 2.264 301 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 301 D C 0.080 176.533 176.300 0.254 0.000 1.113 301 D CA 0.250 54.365 54.000 0.191 0.000 0.871 301 D CB 1.914 42.852 40.800 0.229 0.000 1.167 301 D HN 0.681 nan 8.370 nan 0.000 0.447 302 A N 3.971 126.896 122.820 0.175 0.000 1.902 302 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 302 A C 1.957 179.699 177.584 0.263 0.000 1.181 302 A CA 2.005 54.097 52.037 0.093 0.000 0.623 302 A CB -0.553 18.251 19.000 -0.327 0.000 0.818 302 A HN 0.707 nan 8.150 nan 0.000 0.443 303 Q N 0.024 119.964 119.800 0.233 0.000 2.230 303 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 303 Q C 1.718 177.736 176.000 0.029 0.000 0.963 303 Q CA 1.870 57.685 55.803 0.020 0.000 0.866 303 Q CB -0.358 28.184 28.738 -0.326 0.000 0.931 303 Q HN 0.752 nan 8.270 nan 0.000 0.452 304 E N -0.304 119.991 120.200 0.158 0.000 2.046 304 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 304 E C 1.600 178.315 176.600 0.191 0.000 0.982 304 E CA 0.949 57.464 56.400 0.191 0.000 0.800 304 E CB -0.282 29.609 29.700 0.319 0.000 0.756 304 E HN 0.481 nan 8.360 nan 0.000 0.449 305 F N 1.791 121.852 119.950 0.185 0.000 2.043 305 F HA -0.254 4.273 4.527 -0.001 0.000 0.297 305 F C 2.105 177.878 175.800 -0.046 0.000 1.121 305 F CA 1.797 59.805 58.000 0.013 0.000 1.199 305 F CB -0.672 38.477 39.000 0.248 0.000 0.968 305 F HN 0.182 nan 8.300 nan 0.000 0.478 306 L N 0.859 121.994 121.223 -0.146 0.000 2.187 306 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 306 L C 2.302 179.044 176.870 -0.213 0.000 1.100 306 L CA 2.081 56.780 54.840 -0.235 0.000 0.765 306 L CB -0.931 41.172 42.059 0.074 0.000 0.904 306 L HN 0.333 nan 8.230 nan 0.000 0.437 307 K N -1.349 118.965 120.400 -0.144 0.000 2.137 307 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 307 K C 1.792 178.314 176.600 -0.130 0.000 1.052 307 K CA 0.748 56.968 56.287 -0.113 0.000 0.961 307 K CB 0.034 32.492 32.500 -0.070 0.000 0.741 307 K HN 0.261 nan 8.250 nan 0.000 0.452 308 L N 1.228 122.361 121.223 -0.149 0.000 2.313 308 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 308 L C 1.941 178.727 176.870 -0.140 0.000 1.119 308 L CA 0.891 55.655 54.840 -0.126 0.000 0.809 308 L CB -0.668 41.315 42.059 -0.125 0.000 0.933 308 L HN 0.243 nan 8.230 nan 0.000 0.449 309 L N -0.970 120.085 121.223 -0.280 0.000 2.068 309 L HA -0.093 4.247 4.340 -0.000 0.000 0.204 309 L C 2.385 179.093 176.870 -0.269 0.000 1.076 309 L CA 1.562 56.224 54.840 -0.297 0.000 0.753 309 L CB -0.314 41.340 42.059 -0.674 0.000 0.910 309 L HN 0.155 nan 8.230 nan 0.000 0.439 310 M N -0.685 118.752 119.600 -0.272 0.000 2.108 310 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 310 M C 2.152 178.346 176.300 -0.176 0.000 1.066 310 M CA 1.921 57.060 55.300 -0.267 0.000 1.107 310 M CB -0.507 31.939 32.600 -0.256 0.000 1.356 310 M HN 0.341 nan 8.290 nan 0.000 0.406 311 E N -0.266 119.860 120.200 -0.123 0.000 2.070 311 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 311 E C 2.081 178.644 176.600 -0.061 0.000 1.004 311 E CA 1.336 57.704 56.400 -0.054 0.000 0.805 311 E CB -0.120 29.549 29.700 -0.051 0.000 0.744 311 E HN 0.225 nan 8.360 nan 0.000 0.451 312 R N 0.722 121.152 120.500 -0.116 0.000 2.061 312 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 312 R C 2.184 178.365 176.300 -0.197 0.000 1.140 312 R CA 1.025 57.027 56.100 -0.164 0.000 0.940 312 R CB -0.910 29.283 30.300 -0.179 0.000 0.839 312 R HN 0.081 nan 8.270 nan 0.000 0.429 313 L N 0.394 121.488 121.223 -0.215 0.000 2.010 313 L HA -0.269 4.071 4.340 -0.000 0.000 0.219 313 L C 2.403 179.181 176.870 -0.153 0.000 1.077 313 L CA 2.479 57.176 54.840 -0.238 0.000 0.773 313 L CB -1.387 40.472 42.059 -0.333 0.000 0.892 313 L HN 0.444 nan 8.230 nan 0.000 0.436 314 H N -1.376 117.568 119.070 -0.211 0.000 2.319 314 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 314 H C 2.080 177.326 175.328 -0.136 0.000 1.092 314 H CA 2.008 57.953 56.048 -0.171 0.000 1.302 314 H CB -0.346 29.320 29.762 -0.160 0.000 1.373 314 H HN 0.158 nan 8.280 nan 0.000 0.497 315 L N 1.152 122.188 121.223 -0.312 0.000 1.955 315 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 315 L C 2.261 178.977 176.870 -0.257 0.000 1.072 315 L CA 2.347 56.987 54.840 -0.333 0.000 0.755 315 L CB -0.793 41.140 42.059 -0.210 0.000 0.888 315 L HN 0.485 nan 8.230 nan 0.000 0.432 316 E N -0.600 119.476 120.200 -0.207 0.000 2.267 316 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 316 E C 1.689 178.234 176.600 -0.093 0.000 0.998 316 E CA 1.567 57.871 56.400 -0.160 0.000 0.830 316 E CB -0.271 29.313 29.700 -0.194 0.000 0.751 316 E HN 0.756 nan 8.360 nan 0.000 0.491 317 I N -2.330 118.189 120.570 -0.085 0.000 4.081 317 I HA 0.224 4.394 4.170 -0.000 0.000 0.333 317 I C 0.275 176.389 176.117 -0.004 0.000 1.413 317 I CA -0.760 60.559 61.300 0.030 0.000 1.110 317 I CB 0.190 38.284 38.000 0.157 0.000 1.082 317 I HN -0.230 nan 8.210 nan 0.000 0.402 318 N N 3.041 121.660 118.700 -0.135 0.000 2.292 318 N HA -0.029 4.711 4.740 -0.000 0.000 0.258 318 N C 0.868 176.331 175.510 -0.077 0.000 1.261 318 N CA 0.618 53.568 53.050 -0.168 0.000 0.845 318 N CB 0.773 39.059 38.487 -0.335 0.000 1.064 318 N HN 0.385 nan 8.380 nan 0.000 0.471 319 R N 2.196 122.666 120.500 -0.049 0.000 2.127 319 R HA 0.131 4.471 4.340 -0.000 0.000 0.217 319 R C 0.588 176.854 176.300 -0.055 0.000 1.074 319 R CA 0.738 56.820 56.100 -0.031 0.000 0.991 319 R CB 0.300 30.590 30.300 -0.016 0.000 0.895 319 R HN 0.493 nan 8.270 nan 0.000 0.450 350 S N 2.484 118.216 115.700 0.052 0.000 2.586 350 S HA 0.355 4.825 4.470 -0.000 0.000 0.274 350 S C 0.767 175.415 174.600 0.079 0.000 1.281 350 S CA -0.054 58.180 58.200 0.056 0.000 1.035 350 S CB 0.891 64.114 63.200 0.038 0.000 0.962 350 S HN 0.689 nan 8.310 nan 0.000 0.512 351 D N 2.925 123.388 120.400 0.104 0.000 2.160 351 D HA -0.150 4.490 4.640 -0.000 0.000 0.189 351 D C 1.192 177.557 176.300 0.108 0.000 1.003 351 D CA 2.214 56.326 54.000 0.187 0.000 0.846 351 D CB -0.484 40.430 40.800 0.190 0.000 0.949 351 D HN 0.772 nan 8.370 nan 0.000 0.446 352 D N -0.336 120.082 120.400 0.030 0.000 2.264 352 D HA -0.079 4.560 4.640 -0.000 0.000 0.208 352 D C 1.354 177.597 176.300 -0.095 0.000 0.966 352 D CA 0.771 54.732 54.000 -0.064 0.000 0.864 352 D CB -0.039 40.742 40.800 -0.032 0.000 0.933 352 D HN 0.241 nan 8.370 nan 0.000 0.499 353 D N -0.272 120.107 120.400 -0.035 0.000 2.137 353 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 353 D C 1.978 178.261 176.300 -0.029 0.000 0.970 353 D CA 0.576 54.564 54.000 -0.020 0.000 0.837 353 D CB 0.200 41.008 40.800 0.012 0.000 0.981 353 D HN 0.010 nan 8.370 nan 0.000 0.475 354 R N 0.612 121.108 120.500 -0.007 0.000 2.083 354 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 354 R C 2.230 178.440 176.300 -0.151 0.000 1.137 354 R CA 1.204 57.316 56.100 0.020 0.000 0.951 354 R CB -0.433 29.983 30.300 0.194 0.000 0.851 354 R HN 0.126 nan 8.270 nan 0.000 0.434 355 A N 2.221 124.730 122.820 -0.517 0.000 1.849 355 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 355 A C 1.799 179.215 177.584 -0.281 0.000 1.202 355 A CA 2.056 53.573 52.037 -0.866 0.000 0.629 355 A CB -0.715 17.665 19.000 -1.034 0.000 0.834 355 A HN 0.321 nan 8.150 nan 0.000 0.447 356 N N 0.215 118.823 118.700 -0.154 0.000 2.149 356 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 356 N C 1.650 177.221 175.510 0.102 0.000 1.019 356 N CA 1.189 54.252 53.050 0.022 0.000 0.857 356 N CB -0.619 37.868 38.487 0.001 0.000 0.997 356 N HN 0.439 nan 8.380 nan 0.000 0.426 357 L N 0.535 121.783 121.223 0.042 0.000 1.989 357 L HA -0.072 4.267 4.340 -0.000 0.000 0.211 357 L C 1.793 178.712 176.870 0.082 0.000 1.071 357 L CA 1.595 56.469 54.840 0.057 0.000 0.749 357 L CB -0.467 41.617 42.059 0.042 0.000 0.890 357 L HN 0.152 nan 8.230 nan 0.000 0.431 358 M N -1.552 118.100 119.600 0.086 0.000 2.279 358 M HA -0.286 4.193 4.480 -0.000 0.000 0.264 358 M C 2.136 178.543 176.300 0.179 0.000 1.062 358 M CA 1.378 56.753 55.300 0.125 0.000 1.099 358 M CB -1.214 31.471 32.600 0.142 0.000 1.394 358 M HN 0.555 nan 8.290 nan 0.000 0.426 359 W N 1.850 123.144 121.300 -0.009 0.000 2.409 359 W HA -0.161 4.498 4.660 -0.000 0.000 0.299 359 W C 1.794 178.367 176.519 0.090 0.000 1.203 359 W CA 1.128 58.489 57.345 0.025 0.000 1.298 359 W CB -0.061 29.375 29.460 -0.041 0.000 1.127 359 W HN 0.212 nan 8.180 nan 0.000 0.528 360 K N 0.164 120.599 120.400 0.058 0.000 2.103 360 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 360 K C 2.063 178.618 176.600 -0.075 0.000 1.052 360 K CA 0.856 57.118 56.287 -0.042 0.000 0.945 360 K CB -0.308 32.214 32.500 0.037 0.000 0.722 360 K HN 0.107 nan 8.250 nan 0.000 0.443 361 R N 0.015 120.506 120.500 -0.015 0.000 2.105 361 R HA -0.181 4.158 4.340 -0.000 0.000 0.239 361 R C 2.286 178.553 176.300 -0.054 0.000 1.135 361 R CA 1.572 57.661 56.100 -0.018 0.000 0.967 361 R CB -0.372 29.945 30.300 0.028 0.000 0.861 361 R HN 0.288 nan 8.270 nan 0.000 0.442 362 Y N 1.298 121.487 120.300 -0.184 0.000 2.200 362 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 362 Y C 1.802 177.507 175.900 -0.326 0.000 1.137 362 Y CA 1.301 59.251 58.100 -0.250 0.000 1.163 362 Y CB -0.188 38.084 38.460 -0.313 0.000 0.988 362 Y HN -0.067 nan 8.280 nan 0.000 0.518 363 L N 0.326 121.245 121.223 -0.507 0.000 2.549 363 L HA -0.122 4.218 4.340 -0.000 0.000 0.229 363 L C 1.917 178.590 176.870 -0.328 0.000 1.158 363 L CA 1.010 55.553 54.840 -0.497 0.000 0.842 363 L CB -0.396 41.421 42.059 -0.403 0.000 0.952 363 L HN 0.349 nan 8.230 nan 0.000 0.452 364 E N 0.253 120.297 120.200 -0.261 0.000 2.230 364 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 364 E C 2.034 178.526 176.600 -0.180 0.000 0.987 364 E CA 0.689 56.985 56.400 -0.173 0.000 0.841 364 E CB 0.266 29.898 29.700 -0.112 0.000 0.783 364 E HN 0.567 nan 8.360 nan 0.000 0.481 365 R N 0.088 120.446 120.500 -0.238 0.000 2.195 365 R HA 0.169 4.509 4.340 -0.000 0.000 0.197 365 R C 0.192 176.339 176.300 -0.256 0.000 0.990 365 R CA 0.254 56.228 56.100 -0.211 0.000 1.048 365 R CB 0.275 30.480 30.300 -0.158 0.000 0.997 365 R HN -0.124 nan 8.270 nan 0.000 0.502 366 E N 1.850 121.784 120.200 -0.443 0.000 2.145 366 E HA 0.295 4.645 4.350 -0.000 0.000 0.262 366 E C -1.499 174.863 176.600 -0.396 0.000 0.883 366 E CA -0.499 55.677 56.400 -0.373 0.000 0.748 366 E CB 1.754 31.063 29.700 -0.651 0.000 1.140 366 E HN 0.071 nan 8.360 nan 0.000 0.417 367 D N 1.505 121.831 120.400 -0.124 0.000 2.861 367 D HA 0.350 4.989 4.640 -0.000 0.000 0.216 367 D C -1.278 175.018 176.300 -0.006 0.000 1.323 367 D CA -0.230 53.706 54.000 -0.107 0.000 0.917 367 D CB 0.902 41.618 40.800 -0.141 0.000 1.582 367 D HN 0.375 nan 8.370 nan 0.000 0.576 368 S N 2.494 118.201 115.700 0.012 0.000 2.655 368 S HA 0.313 4.783 4.470 -0.000 0.000 0.266 368 S C 0.431 174.995 174.600 -0.060 0.000 1.149 368 S CA -0.878 57.333 58.200 0.018 0.000 0.818 368 S CB 1.314 64.589 63.200 0.124 0.000 1.130 368 S HN 0.246 nan 8.310 nan 0.000 0.476 369 K N 0.376 120.676 120.400 -0.167 0.000 2.211 369 K HA 0.239 4.558 4.320 -0.000 0.000 0.203 369 K C 1.659 178.107 176.600 -0.254 0.000 1.050 369 K CA 1.631 57.703 56.287 -0.358 0.000 0.945 369 K CB -0.755 31.132 32.500 -1.023 0.000 0.732 369 K HN 0.634 nan 8.250 nan 0.000 0.451 370 I N -0.383 120.047 120.570 -0.233 0.000 2.315 370 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 370 I C 1.830 177.839 176.117 -0.180 0.000 1.117 370 I CA 0.714 61.828 61.300 -0.310 0.000 1.404 370 I CB -0.074 37.696 38.000 -0.382 0.000 1.071 370 I HN -0.059 nan 8.210 nan 0.000 0.419 371 V N 0.793 120.634 119.914 -0.121 0.000 2.261 371 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 371 V C 2.102 178.247 176.094 0.085 0.000 1.047 371 V CA 2.048 64.341 62.300 -0.012 0.000 1.015 371 V CB -0.772 31.045 31.823 -0.009 0.000 0.642 371 V HN 0.393 nan 8.190 nan 0.000 0.446 372 D N 0.302 120.734 120.400 0.054 0.000 2.126 372 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 372 D C 2.071 178.451 176.300 0.133 0.000 1.001 372 D CA 1.354 55.406 54.000 0.086 0.000 0.841 372 D CB -0.366 40.450 40.800 0.028 0.000 0.949 372 D HN 0.212 nan 8.370 nan 0.000 0.446 373 L N -0.567 120.768 121.223 0.187 0.000 2.007 373 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 373 L C 2.063 179.134 176.870 0.335 0.000 1.073 373 L CA 1.480 56.506 54.840 0.310 0.000 0.744 373 L CB -1.263 41.109 42.059 0.521 0.000 0.898 373 L HN 0.031 nan 8.230 nan 0.000 0.435 374 F N -1.573 118.393 119.950 0.026 0.000 2.678 374 F HA 0.258 4.784 4.527 -0.000 0.000 0.305 374 F C 0.688 176.459 175.800 -0.048 0.000 1.090 374 F CA -0.921 57.093 58.000 0.023 0.000 1.272 374 F CB -0.554 38.450 39.000 0.006 0.000 1.060 374 F HN -0.311 nan 8.300 nan 0.000 0.576 375 V N 0.015 119.983 119.914 0.090 0.000 2.483 375 V HA 0.840 4.960 4.120 -0.000 0.000 0.295 375 V C 0.484 176.425 176.094 -0.256 0.000 1.035 375 V CA -0.442 61.794 62.300 -0.107 0.000 0.896 375 V CB 1.110 32.929 31.823 -0.007 0.000 0.986 375 V HN 0.261 nan 8.190 nan 0.000 0.447 376 G N 3.194 111.466 108.800 -0.880 0.000 3.222 376 G HA2 0.677 4.637 3.960 -0.000 0.000 0.263 376 G HA3 0.677 4.637 3.960 -0.000 0.000 0.263 376 G C -1.376 173.005 174.900 -0.864 0.000 1.312 376 G CA -0.435 44.096 45.100 -0.947 0.000 0.934 376 G HN 0.608 nan 8.290 nan 0.000 0.577 377 Q N -0.580 118.954 119.800 -0.443 0.000 2.284 377 Q HA 0.568 4.907 4.340 -0.000 0.000 0.269 377 Q C -1.546 174.610 176.000 0.259 0.000 1.026 377 Q CA -0.588 55.200 55.803 -0.024 0.000 0.831 377 Q CB 2.145 30.817 28.738 -0.109 0.000 1.322 377 Q HN 0.461 nan 8.270 nan 0.000 0.419 378 L N 2.192 123.630 121.223 0.358 0.000 2.400 378 L HA 0.642 4.982 4.340 -0.000 0.000 0.264 378 L C -0.341 176.680 176.870 0.251 0.000 1.061 378 L CA -0.800 54.197 54.840 0.263 0.000 0.799 378 L CB 1.558 43.728 42.059 0.185 0.000 1.240 378 L HN 0.558 nan 8.230 nan 0.000 0.461 379 K N 0.781 121.253 120.400 0.120 0.000 2.378 379 K HA 0.557 4.876 4.320 -0.000 0.000 0.252 379 K C -1.381 175.114 176.600 -0.175 0.000 0.931 379 K CA -0.418 55.816 56.287 -0.088 0.000 0.794 379 K CB 1.896 34.428 32.500 0.054 0.000 1.181 379 K HN 0.691 nan 8.250 nan 0.000 0.425 380 S N 2.009 117.536 115.700 -0.288 0.000 2.647 380 S HA 0.404 4.874 4.470 -0.000 0.000 0.300 380 S C -0.224 174.219 174.600 -0.262 0.000 1.129 380 S CA -0.963 57.100 58.200 -0.228 0.000 1.029 380 S CB 0.108 63.197 63.200 -0.186 0.000 1.007 380 S HN 0.688 nan 8.310 nan 0.000 0.484 381 C N 3.269 122.444 119.300 -0.207 0.000 2.347 381 C HA 0.788 5.248 4.460 -0.000 0.000 0.353 381 C C 0.133 175.027 174.990 -0.160 0.000 1.273 381 C CA -1.028 57.874 59.018 -0.195 0.000 1.861 381 C CB -0.948 26.697 27.740 -0.159 0.000 2.420 381 C HN 0.905 nan 8.230 nan 0.000 0.542 382 L N 3.627 124.748 121.223 -0.171 0.000 2.312 382 L HA 0.570 4.909 4.340 -0.000 0.000 0.281 382 L C -0.200 176.574 176.870 -0.159 0.000 1.070 382 L CA 0.231 54.988 54.840 -0.138 0.000 0.805 382 L CB 0.577 42.565 42.059 -0.118 0.000 1.174 382 L HN 0.787 nan 8.230 nan 0.000 0.434 383 K N 4.719 125.055 120.400 -0.107 0.000 2.397 383 K HA 0.418 4.738 4.320 -0.000 0.000 0.253 383 K C -1.434 175.146 176.600 -0.033 0.000 0.932 383 K CA -0.697 55.538 56.287 -0.087 0.000 0.795 383 K CB 1.842 34.303 32.500 -0.065 0.000 1.159 383 K HN 0.669 nan 8.250 nan 0.000 0.424 384 C N 2.932 122.237 119.300 0.008 0.000 2.435 384 C HA 0.156 4.616 4.460 -0.000 0.000 0.375 384 C C 1.155 176.164 174.990 0.032 0.000 1.281 384 C CA -0.288 58.754 59.018 0.041 0.000 1.963 384 C CB 0.020 27.819 27.740 0.099 0.000 2.490 384 C HN 0.777 nan 8.230 nan 0.000 0.557 385 Q N 3.634 123.446 119.800 0.020 0.000 2.365 385 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 385 Q C 1.471 177.482 176.000 0.018 0.000 0.929 385 Q CA 0.749 56.561 55.803 0.014 0.000 0.948 385 Q CB 0.294 29.037 28.738 0.007 0.000 1.043 385 Q HN 0.915 nan 8.270 nan 0.000 0.505 386 A N 0.178 123.014 122.820 0.026 0.000 1.969 386 A HA -0.031 4.288 4.320 -0.000 0.000 0.205 386 A C 2.055 179.656 177.584 0.028 0.000 1.364 386 A CA 0.747 52.797 52.037 0.022 0.000 0.756 386 A CB -0.345 18.666 19.000 0.019 0.000 0.988 386 A HN 0.520 nan 8.150 nan 0.000 0.490 387 C N -2.317 117.009 119.300 0.043 0.000 2.926 387 C HA 0.554 5.013 4.460 -0.000 0.000 0.272 387 C C 1.838 176.869 174.990 0.069 0.000 1.249 387 C CA 0.300 59.347 59.018 0.049 0.000 1.691 387 C CB -0.389 27.377 27.740 0.043 0.000 1.983 387 C HN 1.694 nan 8.230 nan 0.000 0.615 388 G N -0.043 108.800 108.800 0.071 0.000 2.162 388 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 388 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 388 G C -0.122 174.839 174.900 0.101 0.000 0.976 388 G CA 0.405 45.544 45.100 0.064 0.000 0.655 388 G HN 0.902 nan 8.290 nan 0.000 0.533 389 Y N 2.096 122.392 120.300 -0.006 0.000 2.721 389 Y HA 0.398 4.947 4.550 -0.000 0.000 0.329 389 Y C 0.943 176.836 175.900 -0.012 0.000 1.211 389 Y CA -0.372 57.723 58.100 -0.007 0.000 1.512 389 Y CB 0.372 38.828 38.460 -0.007 0.000 1.249 389 Y HN 0.246 nan 8.280 nan 0.000 0.549 390 R N 4.732 124.944 120.500 -0.481 0.000 2.233 390 R HA 0.233 4.573 4.340 -0.000 0.000 0.334 390 R C -0.566 175.280 176.300 -0.756 0.000 1.037 390 R CA -0.432 55.379 56.100 -0.481 0.000 0.920 390 R CB 0.996 31.163 30.300 -0.221 0.000 1.137 390 R HN 0.573 nan 8.270 nan 0.000 0.492 391 S N 1.885 117.166 115.700 -0.699 0.000 2.422 391 S HA 0.241 4.711 4.470 -0.000 0.000 0.298 391 S C -0.336 174.091 174.600 -0.290 0.000 1.118 391 S CA -0.226 57.683 58.200 -0.486 0.000 1.083 391 S CB 0.834 63.834 63.200 -0.333 0.000 0.971 391 S HN 0.395 nan 8.310 nan 0.000 0.478 392 T N 3.862 118.270 114.554 -0.244 0.000 2.770 392 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 392 T C -0.101 174.402 174.700 -0.328 0.000 0.988 392 T CA -0.486 61.436 62.100 -0.296 0.000 0.957 392 T CB 1.430 70.139 68.868 -0.264 0.000 0.930 392 T HN 0.621 nan 8.240 nan 0.000 0.443 393 T N 2.245 116.541 114.554 -0.429 0.000 2.908 393 T HA 0.786 5.136 4.350 -0.000 0.000 0.290 393 T C -1.382 172.991 174.700 -0.546 0.000 1.034 393 T CA -0.657 61.242 62.100 -0.336 0.000 1.010 393 T CB 0.618 69.400 68.868 -0.143 0.000 1.068 393 T HN 0.299 nan 8.240 nan 0.000 0.481 394 F N 1.448 121.412 119.950 0.023 0.000 2.532 394 F HA 0.670 5.196 4.527 -0.000 0.000 0.321 394 F C 0.489 176.314 175.800 0.043 0.000 1.089 394 F CA -0.752 57.270 58.000 0.036 0.000 0.926 394 F CB 2.274 41.304 39.000 0.050 0.000 1.168 394 F HN 0.601 nan 8.300 nan 0.000 0.459 395 E N 0.969 121.307 120.200 0.230 0.000 2.331 395 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 395 E C -1.535 175.154 176.600 0.147 0.000 0.895 395 E CA -0.994 55.492 56.400 0.144 0.000 0.753 395 E CB 3.363 33.124 29.700 0.101 0.000 1.216 395 E HN 0.280 nan 8.360 nan 0.000 0.434 396 V N 2.961 122.897 119.914 0.036 0.000 2.732 396 V HA 0.455 4.575 4.120 -0.000 0.000 0.297 396 V C -0.782 175.340 176.094 0.048 0.000 1.060 396 V CA 0.093 62.339 62.300 -0.089 0.000 1.038 396 V CB 0.354 31.895 31.823 -0.471 0.000 1.003 396 V HN 0.571 nan 8.190 nan 0.000 0.481 397 F N 3.543 123.468 119.950 -0.040 0.000 2.613 397 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 397 F C 0.351 176.142 175.800 -0.016 0.000 1.075 397 F CA -0.861 57.122 58.000 -0.028 0.000 0.945 397 F CB 0.894 39.883 39.000 -0.019 0.000 1.310 397 F HN 0.478 nan 8.300 nan 0.000 0.467 398 C N -1.191 118.214 119.300 0.175 0.000 3.336 398 C HA 0.529 4.989 4.460 -0.000 0.000 0.291 398 C C -0.574 174.562 174.990 0.243 0.000 1.363 398 C CA 0.269 59.371 59.018 0.141 0.000 1.737 398 C CB -1.208 26.562 27.740 0.050 0.000 2.274 398 C HN 0.927 nan 8.230 nan 0.000 0.663 399 D N 0.159 120.723 120.400 0.273 0.000 2.623 399 D HA 0.501 5.141 4.640 -0.000 0.000 0.241 399 D C -1.701 174.550 176.300 -0.082 0.000 1.241 399 D CA -0.367 53.677 54.000 0.074 0.000 0.788 399 D CB 1.093 41.852 40.800 -0.068 0.000 1.413 399 D HN -0.035 nan 8.370 nan 0.000 0.429 400 L N 1.352 122.397 121.223 -0.297 0.000 2.325 400 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 400 L C -0.162 176.428 176.870 -0.466 0.000 1.004 400 L CA -0.541 53.958 54.840 -0.569 0.000 0.823 400 L CB 1.345 42.901 42.059 -0.839 0.000 1.236 400 L HN 0.646 nan 8.230 nan 0.000 0.415 401 S N 5.829 121.314 115.700 -0.358 0.000 2.423 401 S HA 0.635 5.105 4.470 -0.000 0.000 0.317 401 S C -0.501 173.904 174.600 -0.324 0.000 1.065 401 S CA -0.659 57.440 58.200 -0.169 0.000 1.111 401 S CB 0.093 63.394 63.200 0.168 0.000 0.968 401 S HN 0.506 nan 8.310 nan 0.000 0.474 402 L N 5.432 126.392 121.223 -0.438 0.000 2.282 402 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 402 L C -2.111 174.598 176.870 -0.270 0.000 1.033 402 L CA -2.549 51.999 54.840 -0.486 0.000 0.807 402 L CB 1.885 43.551 42.059 -0.654 0.000 1.209 402 L HN 0.481 nan 8.230 nan 0.000 0.423 403 P HA 0.146 nan 4.420 nan 0.000 0.272 403 P C -1.015 176.231 177.300 -0.090 0.000 1.230 403 P CA -0.261 62.797 63.100 -0.070 0.000 0.788 403 P CB 0.899 32.600 31.700 0.002 0.000 0.949 404 I N 2.400 122.929 120.570 -0.068 0.000 2.355 404 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 404 I C -2.159 173.945 176.117 -0.023 0.000 0.999 404 I CA -3.286 57.982 61.300 -0.053 0.000 1.163 404 I CB 0.191 38.152 38.000 -0.066 0.000 1.316 404 I HN 0.169 nan 8.210 nan 0.000 0.454 405 P HA 0.289 nan 4.420 nan 0.000 0.274 405 P C 0.651 177.950 177.300 -0.002 0.000 1.231 405 P CA -0.522 62.581 63.100 0.006 0.000 0.790 405 P CB 0.899 32.613 31.700 0.024 0.000 0.951 406 K N 1.464 121.862 120.400 -0.003 0.000 2.002 406 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 406 K C 0.331 176.922 176.600 -0.015 0.000 1.048 406 K CA 1.130 57.412 56.287 -0.009 0.000 0.930 406 K CB -0.213 32.283 32.500 -0.007 0.000 0.714 406 K HN 0.345 nan 8.250 nan 0.000 0.438 407 K N 0.245 120.636 120.400 -0.016 0.000 2.352 407 K HA 0.397 4.717 4.320 -0.000 0.000 0.240 407 K C -0.002 176.579 176.600 -0.032 0.000 1.017 407 K CA -0.869 55.397 56.287 -0.035 0.000 0.851 407 K CB 1.948 34.422 32.500 -0.044 0.000 1.261 407 K HN 0.170 nan 8.250 nan 0.000 0.451 408 G N 0.300 109.048 108.800 -0.087 0.000 2.532 408 G HA2 0.343 4.303 3.960 -0.000 0.000 0.291 408 G HA3 0.343 4.303 3.960 -0.000 0.000 0.291 408 G C -0.544 174.315 174.900 -0.069 0.000 1.349 408 G CA -0.828 44.215 45.100 -0.094 0.000 1.038 408 G HN 0.558 nan 8.290 nan 0.000 0.518 409 F N -0.404 119.568 119.950 0.037 0.000 2.514 409 F HA 0.355 4.882 4.527 -0.000 0.000 0.399 409 F C 0.908 176.723 175.800 0.026 0.000 1.011 409 F CA -0.700 57.322 58.000 0.037 0.000 1.109 409 F CB -0.951 38.075 39.000 0.043 0.000 0.980 409 F HN 1.061 nan 8.300 nan 0.000 0.538 410 A N 3.453 126.311 122.820 0.062 0.000 2.203 410 A HA 0.253 4.573 4.320 -0.000 0.000 0.279 410 A C 1.146 178.670 177.584 -0.099 0.000 1.396 410 A CA 0.910 52.954 52.037 0.011 0.000 0.747 410 A CB -2.085 16.969 19.000 0.090 0.000 1.151 410 A HN 3.200 nan 8.150 nan 0.000 0.345 411 G N -1.405 107.319 108.800 -0.126 0.000 2.785 411 G HA2 0.522 4.482 3.960 -0.000 0.000 0.685 411 G HA3 0.522 4.482 3.960 -0.000 0.000 0.685 411 G C 0.902 175.637 174.900 -0.274 0.000 1.480 411 G CA 0.733 45.743 45.100 -0.151 0.000 0.915 411 G HN 3.099 nan 8.290 nan 0.000 0.576 412 G N 0.028 108.698 108.800 -0.216 0.000 2.894 412 G HA2 0.081 4.040 3.960 -0.000 0.000 0.247 412 G HA3 0.081 4.040 3.960 -0.000 0.000 0.247 412 G C 0.294 174.981 174.900 -0.356 0.000 1.442 412 G CA 0.676 45.623 45.100 -0.255 0.000 0.897 412 G HN 1.552 nan 8.290 nan 0.000 0.550 413 K N -1.024 119.213 120.400 -0.272 0.000 2.591 413 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 413 K C 0.762 177.296 176.600 -0.110 0.000 0.964 413 K CA 0.221 56.423 56.287 -0.142 0.000 1.014 413 K CB 0.323 32.796 32.500 -0.045 0.000 0.877 413 K HN 0.508 nan 8.250 nan 0.000 0.502 414 V N 3.491 123.399 119.914 -0.009 0.000 2.488 414 V HA 0.049 4.169 4.120 -0.000 0.000 0.277 414 V C 0.363 176.543 176.094 0.142 0.000 1.046 414 V CA -0.177 62.163 62.300 0.066 0.000 0.986 414 V CB 0.876 32.724 31.823 0.041 0.000 0.989 414 V HN 0.921 nan 8.190 nan 0.000 0.475 415 S N 4.692 120.526 115.700 0.224 0.000 2.718 415 S HA 0.490 4.960 4.470 -0.000 0.000 0.300 415 S C 0.634 175.343 174.600 0.182 0.000 1.117 415 S CA -0.726 57.599 58.200 0.209 0.000 1.002 415 S CB 1.548 64.884 63.200 0.228 0.000 1.092 415 S HN 0.485 nan 8.310 nan 0.000 0.542 416 L N 0.706 122.050 121.223 0.201 0.000 2.265 416 L HA 0.071 4.410 4.340 -0.000 0.000 0.215 416 L C 2.523 179.528 176.870 0.224 0.000 1.117 416 L CA 1.702 56.663 54.840 0.201 0.000 0.782 416 L CB -0.756 41.466 42.059 0.272 0.000 0.914 416 L HN 0.914 nan 8.230 nan 0.000 0.441 417 R N -1.069 119.555 120.500 0.207 0.000 2.153 417 R HA -0.094 4.246 4.340 -0.000 0.000 0.218 417 R C 1.529 177.969 176.300 0.235 0.000 1.072 417 R CA 1.214 57.449 56.100 0.225 0.000 0.990 417 R CB -0.125 30.292 30.300 0.195 0.000 0.889 417 R HN 0.335 nan 8.270 nan 0.000 0.452 418 D N 0.223 120.747 120.400 0.205 0.000 2.178 418 D HA -0.111 4.528 4.640 -0.000 0.000 0.202 418 D C 1.787 178.156 176.300 0.115 0.000 0.974 418 D CA 0.972 55.085 54.000 0.189 0.000 0.841 418 D CB -0.323 40.595 40.800 0.196 0.000 0.953 418 D HN 0.288 nan 8.370 nan 0.000 0.478 419 C N 0.075 119.407 119.300 0.053 0.000 2.425 419 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 419 C C 2.499 177.395 174.990 -0.158 0.000 1.280 419 C CA 0.062 59.038 59.018 -0.069 0.000 1.744 419 C CB -1.295 26.352 27.740 -0.155 0.000 1.989 419 C HN 0.208 nan 8.230 nan 0.000 0.491 420 F N 1.660 121.465 119.950 -0.243 0.000 2.206 420 F HA -0.052 4.474 4.527 -0.000 0.000 0.298 420 F C 2.263 177.922 175.800 -0.235 0.000 1.090 420 F CA 1.248 58.951 58.000 -0.494 0.000 1.323 420 F CB -0.552 37.658 39.000 -1.316 0.000 1.028 420 F HN 0.200 nan 8.300 nan 0.000 0.492 421 N N 0.294 119.114 118.700 0.200 0.000 2.069 421 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 421 N C 1.869 177.500 175.510 0.203 0.000 1.031 421 N CA 1.080 54.334 53.050 0.340 0.000 0.852 421 N CB -0.731 37.932 38.487 0.293 0.000 1.018 421 N HN 0.185 nan 8.380 nan 0.000 0.423 422 L N -0.232 121.069 121.223 0.129 0.000 2.141 422 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 422 L C 1.816 178.737 176.870 0.085 0.000 1.094 422 L CA 1.085 55.976 54.840 0.086 0.000 0.763 422 L CB -0.652 41.440 42.059 0.055 0.000 0.908 422 L HN 0.038 nan 8.230 nan 0.000 0.437 423 F N -0.686 119.211 119.950 -0.089 0.000 2.365 423 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 423 F C 1.961 177.736 175.800 -0.041 0.000 1.090 423 F CA 1.702 59.626 58.000 -0.126 0.000 1.408 423 F CB -0.195 38.644 39.000 -0.268 0.000 1.060 423 F HN 0.030 nan 8.300 nan 0.000 0.534 424 T N -0.988 113.595 114.554 0.049 0.000 2.975 424 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 424 T C 0.522 175.255 174.700 0.055 0.000 1.003 424 T CA -0.390 61.764 62.100 0.089 0.000 0.932 424 T CB 0.089 69.182 68.868 0.376 0.000 1.087 424 T HN -0.081 nan 8.240 nan 0.000 0.512 425 K N 2.336 122.760 120.400 0.040 0.000 2.489 425 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 425 K C -0.370 176.220 176.600 -0.015 0.000 1.000 425 K CA 0.243 56.547 56.287 0.027 0.000 1.012 425 K CB 0.391 32.906 32.500 0.025 0.000 0.903 425 K HN 0.149 nan 8.250 nan 0.000 0.485 426 E N 3.197 123.393 120.200 -0.007 0.000 2.328 426 E HA -0.034 4.316 4.350 -0.000 0.000 0.265 426 E C -0.905 175.680 176.600 -0.024 0.000 1.057 426 E CA 0.422 56.808 56.400 -0.024 0.000 0.916 426 E CB 0.507 30.198 29.700 -0.015 0.000 0.993 426 E HN 0.343 nan 8.360 nan 0.000 0.446 427 E N 2.732 122.909 120.200 -0.039 0.000 2.202 427 E HA 0.301 4.651 4.350 -0.000 0.000 0.272 427 E C -0.691 175.892 176.600 -0.029 0.000 0.951 427 E CA -0.835 55.547 56.400 -0.031 0.000 0.813 427 E CB 1.292 30.970 29.700 -0.037 0.000 1.151 427 E HN 0.299 nan 8.360 nan 0.000 0.398 428 E N 1.855 122.043 120.200 -0.019 0.000 2.257 428 E HA 0.145 4.494 4.350 -0.000 0.000 0.278 428 E C -0.789 175.801 176.600 -0.018 0.000 1.049 428 E CA -0.120 56.270 56.400 -0.016 0.000 0.876 428 E CB 0.530 30.225 29.700 -0.010 0.000 1.035 428 E HN 0.278 nan 8.360 nan 0.000 0.419 429 L N 4.794 126.006 121.223 -0.019 0.000 2.262 429 L HA 0.371 4.710 4.340 -0.000 0.000 0.288 429 L C 0.289 177.153 176.870 -0.010 0.000 1.035 429 L CA -0.350 54.480 54.840 -0.017 0.000 0.820 429 L CB 0.224 42.271 42.059 -0.021 0.000 1.204 429 L HN 0.585 nan 8.230 nan 0.000 0.424 430 E N 2.117 122.312 120.200 -0.007 0.000 2.429 430 E HA 0.635 4.985 4.350 -0.000 0.000 0.276 430 E C -0.131 176.467 176.600 -0.003 0.000 0.953 430 E CA -0.252 56.145 56.400 -0.004 0.000 0.787 430 E CB 2.015 31.713 29.700 -0.003 0.000 1.307 430 E HN 0.548 nan 8.360 nan 0.000 0.458 431 S N 1.679 117.378 115.700 -0.001 0.000 4.054 431 S HA -0.405 4.065 4.470 -0.000 0.000 0.618 431 S C 1.235 175.835 174.600 -0.001 0.000 2.026 431 S CA 1.705 59.904 58.200 -0.001 0.000 4.205 431 S CB -1.961 61.239 63.200 -0.000 0.000 0.233 431 S HN 0.941 nan 8.310 nan 0.000 0.612 432 E N 2.045 122.245 120.200 -0.001 0.000 2.401 432 E HA 0.080 4.430 4.350 -0.000 0.000 0.199 432 E C 1.378 177.977 176.600 -0.002 0.000 1.023 432 E CA 1.335 57.734 56.400 -0.001 0.000 0.859 432 E CB -0.701 28.998 29.700 -0.001 0.000 0.780 432 E HN 0.573 nan 8.360 nan 0.000 0.523 433 N N 0.338 119.036 118.700 -0.003 0.000 2.280 433 N HA 0.157 4.897 4.740 -0.000 0.000 0.192 433 N C -0.324 175.183 175.510 -0.006 0.000 1.109 433 N CA 0.388 53.435 53.050 -0.006 0.000 0.855 433 N CB 0.320 38.803 38.487 -0.008 0.000 0.974 433 N HN 0.213 nan 8.380 nan 0.000 0.482 434 A N 2.872 125.690 122.820 -0.004 0.000 2.492 434 A HA 0.241 4.561 4.320 -0.000 0.000 0.254 434 A C -2.079 175.505 177.584 0.000 0.000 1.091 434 A CA -0.771 51.265 52.037 -0.002 0.000 0.768 434 A CB 0.018 19.018 19.000 0.001 0.000 1.028 434 A HN 0.069 nan 8.150 nan 0.000 0.498 435 P HA 0.279 nan 4.420 nan 0.000 0.276 435 P C -0.053 177.255 177.300 0.013 0.000 1.244 435 P CA -0.336 62.767 63.100 0.005 0.000 0.801 435 P CB 1.130 32.832 31.700 0.002 0.000 1.006 436 V N 1.465 121.389 119.914 0.016 0.000 2.439 436 V HA 0.135 4.254 4.120 -0.000 0.000 0.271 436 V C 0.462 176.578 176.094 0.037 0.000 1.040 436 V CA -0.873 61.440 62.300 0.020 0.000 1.002 436 V CB -0.580 31.251 31.823 0.014 0.000 1.000 436 V HN 0.811 nan 8.190 nan 0.000 0.477 437 C N 5.665 124.993 119.300 0.047 0.000 2.665 437 C HA 0.136 4.596 4.460 -0.000 0.000 0.416 437 C C 1.641 176.669 174.990 0.064 0.000 1.305 437 C CA 0.495 59.567 59.018 0.089 0.000 1.903 437 C CB -0.231 27.563 27.740 0.089 0.000 2.704 437 C HN 1.053 nan 8.230 nan 0.000 0.629 438 D N 1.608 122.070 120.400 0.104 0.000 2.234 438 D HA 0.005 4.644 4.640 -0.000 0.000 0.205 438 D C 2.300 178.502 176.300 -0.163 0.000 0.962 438 D CA 1.075 55.076 54.000 0.002 0.000 0.855 438 D CB -0.001 40.858 40.800 0.098 0.000 0.951 438 D HN 0.631 nan 8.370 nan 0.000 0.500 439 R N 0.054 120.379 120.500 -0.293 0.000 2.054 439 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 439 R C 2.542 178.762 176.300 -0.133 0.000 1.176 439 R CA 1.467 57.381 56.100 -0.309 0.000 0.934 439 R CB -0.741 29.323 30.300 -0.393 0.000 0.828 439 R HN 0.323 nan 8.270 nan 0.000 0.441 440 C N -0.196 119.060 119.300 -0.074 0.000 2.456 440 C HA 0.276 4.736 4.460 -0.000 0.000 0.279 440 C C 0.787 175.763 174.990 -0.024 0.000 1.427 440 C CA -0.473 58.523 59.018 -0.036 0.000 1.778 440 C CB -0.866 26.867 27.740 -0.012 0.000 1.842 440 C HN 0.547 nan 8.230 nan 0.000 0.531 441 R N 0.131 120.619 120.500 -0.020 0.000 3.641 441 R HA -0.195 4.145 4.340 -0.000 0.000 0.286 441 R C -0.078 176.221 176.300 -0.002 0.000 1.153 441 R CA 1.051 57.145 56.100 -0.010 0.000 0.775 441 R CB -2.098 28.192 30.300 -0.017 0.000 1.215 441 R HN 0.857 nan 8.270 nan 0.000 0.474 442 Q N 0.101 119.904 119.800 0.004 0.000 2.399 442 Q HA 0.336 4.675 4.340 -0.000 0.000 0.276 442 Q C -0.579 175.427 176.000 0.010 0.000 1.098 442 Q CA -0.953 54.854 55.803 0.006 0.000 0.827 442 Q CB 1.520 30.260 28.738 0.004 0.000 1.386 442 Q HN 0.053 nan 8.270 nan 0.000 0.443 443 K N 1.635 122.040 120.400 0.007 0.000 3.001 443 K HA 0.141 4.461 4.320 -0.000 0.000 0.257 443 K C -0.135 176.469 176.600 0.007 0.000 1.290 443 K CA -0.004 56.288 56.287 0.007 0.000 1.252 443 K CB 0.335 32.838 32.500 0.005 0.000 1.656 443 K HN 0.445 nan 8.250 nan 0.000 0.351 444 T N 0.026 114.585 114.554 0.009 0.000 2.852 444 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 444 T C 0.178 174.882 174.700 0.007 0.000 0.993 444 T CA -0.681 61.424 62.100 0.008 0.000 0.933 444 T CB 0.667 69.541 68.868 0.009 0.000 1.187 444 T HN 0.363 nan 8.240 nan 0.000 0.559 445 R N 1.154 121.657 120.500 0.005 0.000 2.758 445 R HA 0.401 4.741 4.340 -0.000 0.000 0.263 445 R C -0.182 176.119 176.300 0.002 0.000 1.010 445 R CA -0.024 56.077 56.100 0.002 0.000 1.114 445 R CB 0.142 30.443 30.300 0.001 0.000 0.985 445 R HN 0.384 nan 8.270 nan 0.000 0.439 446 S N -0.660 115.038 115.700 -0.004 0.000 2.618 446 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 446 S C -1.045 173.543 174.600 -0.020 0.000 1.138 446 S CA -0.688 57.506 58.200 -0.010 0.000 0.844 446 S CB 2.450 65.645 63.200 -0.009 0.000 1.127 446 S HN 0.538 nan 8.310 nan 0.000 0.474 447 T N 2.090 116.626 114.554 -0.030 0.000 2.824 447 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 447 T C -1.104 173.562 174.700 -0.058 0.000 0.993 447 T CA -0.510 61.566 62.100 -0.039 0.000 0.967 447 T CB 1.232 70.080 68.868 -0.033 0.000 0.960 447 T HN 0.426 nan 8.240 nan 0.000 0.441 448 K N 2.635 122.997 120.400 -0.064 0.000 2.397 448 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 448 K C -1.177 175.365 176.600 -0.097 0.000 0.932 448 K CA -0.797 55.438 56.287 -0.087 0.000 0.795 448 K CB 1.187 33.633 32.500 -0.089 0.000 1.159 448 K HN 0.462 nan 8.250 nan 0.000 0.424 449 K N 4.769 125.102 120.400 -0.113 0.000 2.501 449 K HA 0.332 4.652 4.320 -0.000 0.000 0.252 449 K C -1.678 174.836 176.600 -0.143 0.000 0.934 449 K CA -0.781 55.438 56.287 -0.114 0.000 0.797 449 K CB 1.085 33.544 32.500 -0.068 0.000 1.270 449 K HN 0.342 nan 8.250 nan 0.000 0.431 450 L N 2.879 123.987 121.223 -0.192 0.000 2.309 450 L HA 0.523 4.862 4.340 -0.000 0.000 0.282 450 L C -0.058 176.765 176.870 -0.077 0.000 1.036 450 L CA -0.037 54.673 54.840 -0.217 0.000 0.806 450 L CB 1.544 43.299 42.059 -0.507 0.000 1.220 450 L HN 0.876 nan 8.230 nan 0.000 0.429 451 T N -0.567 113.991 114.554 0.005 0.000 2.896 451 T HA 0.684 5.033 4.350 -0.000 0.000 0.297 451 T C -0.630 174.147 174.700 0.129 0.000 1.108 451 T CA -0.837 61.332 62.100 0.114 0.000 1.004 451 T CB 1.457 70.394 68.868 0.116 0.000 1.159 451 T HN 0.088 nan 8.240 nan 0.000 0.499 452 V N 2.861 122.864 119.914 0.149 0.000 2.389 452 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 452 V C 1.366 177.480 176.094 0.032 0.000 1.049 452 V CA -0.199 62.095 62.300 -0.010 0.000 0.932 452 V CB 0.689 32.259 31.823 -0.421 0.000 1.011 452 V HN 0.980 nan 8.190 nan 0.000 0.475 453 Q N 4.263 124.099 119.800 0.060 0.000 2.096 453 Q HA 0.089 4.429 4.340 -0.000 0.000 0.197 453 Q C 0.971 176.940 176.000 -0.051 0.000 0.964 453 Q CA 1.588 57.423 55.803 0.053 0.000 0.838 453 Q CB 0.235 29.025 28.738 0.087 0.000 0.906 453 Q HN 0.681 nan 8.270 nan 0.000 0.444 454 R N -0.670 119.735 120.500 -0.159 0.000 2.538 454 R HA 0.352 4.691 4.340 -0.000 0.000 0.292 454 R C -1.501 174.658 176.300 -0.235 0.000 1.008 454 R CA -0.518 55.443 56.100 -0.232 0.000 0.896 454 R CB 1.046 31.012 30.300 -0.557 0.000 1.187 454 R HN 0.005 nan 8.270 nan 0.000 0.440 455 F N 4.473 124.429 119.950 0.009 0.000 2.408 455 F HA 0.419 4.946 4.527 -0.000 0.000 0.344 455 F C -1.327 174.530 175.800 0.096 0.000 1.112 455 F CA -1.760 56.333 58.000 0.156 0.000 1.096 455 F CB 0.978 40.122 39.000 0.240 0.000 1.129 455 F HN 0.322 nan 8.300 nan 0.000 0.486 456 P HA 0.281 nan 4.420 nan 0.000 0.277 456 P C 0.230 177.707 177.300 0.294 0.000 1.271 456 P CA -0.454 62.759 63.100 0.189 0.000 0.795 456 P CB 1.253 33.028 31.700 0.125 0.000 1.101 457 R N -0.285 120.332 120.500 0.196 0.000 2.057 457 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 457 R C 0.560 176.996 176.300 0.226 0.000 1.136 457 R CA 1.067 57.271 56.100 0.172 0.000 0.952 457 R CB -0.305 30.056 30.300 0.101 0.000 0.848 457 R HN 0.420 nan 8.270 nan 0.000 0.430 458 I N 2.485 123.128 120.570 0.121 0.000 2.328 458 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 458 I C 0.037 176.188 176.117 0.056 0.000 1.012 458 I CA -0.834 60.508 61.300 0.070 0.000 1.195 458 I CB 1.067 38.920 38.000 -0.245 0.000 1.350 458 I HN 0.053 nan 8.210 nan 0.000 0.464 459 L N 7.080 128.386 121.223 0.138 0.000 2.281 459 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 459 L C -0.536 176.299 176.870 -0.059 0.000 1.074 459 L CA -0.410 54.424 54.840 -0.010 0.000 0.817 459 L CB 1.378 43.224 42.059 -0.354 0.000 1.168 459 L HN 0.251 nan 8.230 nan 0.000 0.434 460 V N 6.708 126.543 119.914 -0.132 0.000 2.370 460 V HA 0.405 4.524 4.120 -0.000 0.000 0.283 460 V C 0.073 176.011 176.094 -0.259 0.000 1.023 460 V CA -0.485 61.620 62.300 -0.325 0.000 0.857 460 V CB 1.713 33.315 31.823 -0.368 0.000 0.985 460 V HN 0.556 nan 8.190 nan 0.000 0.443 461 L N 4.636 125.692 121.223 -0.279 0.000 2.341 461 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 461 L C -0.770 175.936 176.870 -0.274 0.000 1.005 461 L CA -0.726 53.950 54.840 -0.273 0.000 0.818 461 L CB 1.764 43.705 42.059 -0.197 0.000 1.259 461 L HN 0.688 nan 8.230 nan 0.000 0.418 462 H N 4.134 122.955 119.070 -0.414 0.000 2.587 462 H HA 0.448 5.004 4.556 -0.000 0.000 0.325 462 H C -1.037 174.044 175.328 -0.412 0.000 1.012 462 H CA -0.488 55.290 56.048 -0.450 0.000 1.213 462 H CB 0.929 30.459 29.762 -0.387 0.000 1.431 462 H HN 0.433 nan 8.280 nan 0.000 0.492 463 L N 5.232 126.075 121.223 -0.634 0.000 2.369 463 L HA 0.150 4.490 4.340 -0.000 0.000 0.279 463 L C 0.856 177.317 176.870 -0.681 0.000 1.108 463 L CA 0.018 54.548 54.840 -0.516 0.000 0.852 463 L CB 0.278 42.170 42.059 -0.279 0.000 1.169 463 L HN 0.729 nan 8.230 nan 0.000 0.452 464 N N 4.215 122.600 118.700 -0.527 0.000 2.895 464 N HA 0.066 4.806 4.740 -0.000 0.000 0.277 464 N C -0.038 175.262 175.510 -0.351 0.000 1.185 464 N CA -0.404 52.392 53.050 -0.424 0.000 1.106 464 N CB 0.244 38.639 38.487 -0.153 0.000 1.422 464 N HN 0.524 nan 8.380 nan 0.000 0.521 465 R N 2.598 122.715 120.500 -0.638 0.000 4.496 465 R HA 0.145 4.485 4.340 -0.000 0.000 0.211 465 R C -1.084 174.656 176.300 -0.933 0.000 1.738 465 R CA 0.277 56.009 56.100 -0.613 0.000 1.528 465 R CB -0.236 29.811 30.300 -0.422 0.000 1.414 465 R HN 0.296 nan 8.270 nan 0.000 0.812 466 F N -0.726 119.204 119.950 -0.034 0.000 2.569 466 F HA 0.308 4.835 4.527 -0.000 0.000 0.312 466 F C 0.192 175.972 175.800 -0.032 0.000 1.109 466 F CA -1.135 56.843 58.000 -0.037 0.000 0.919 466 F CB 1.962 40.947 39.000 -0.024 0.000 1.211 466 F HN -0.036 nan 8.300 nan 0.000 0.446 467 S N 1.204 116.985 115.700 0.134 0.000 2.502 467 S HA 0.965 5.435 4.470 -0.000 0.000 0.304 467 S C -0.608 174.031 174.600 0.064 0.000 1.097 467 S CA -0.674 57.571 58.200 0.075 0.000 1.045 467 S CB 1.783 65.002 63.200 0.031 0.000 1.019 467 S HN 0.945 nan 8.310 nan 0.000 0.481 468 A N 1.911 124.759 122.820 0.047 0.000 2.284 468 A HA 0.997 5.317 4.320 -0.000 0.000 0.317 468 A C 0.218 177.815 177.584 0.021 0.000 1.120 468 A CA -0.839 51.216 52.037 0.030 0.000 0.900 468 A CB 1.462 20.475 19.000 0.022 0.000 1.319 468 A HN 1.263 nan 8.150 nan 0.000 0.494 469 S N -2.479 113.231 115.700 0.016 0.000 2.663 469 S HA 0.385 4.854 4.470 -0.000 0.000 0.264 469 S C 0.484 175.091 174.600 0.011 0.000 1.112 469 S CA -0.435 57.773 58.200 0.013 0.000 0.823 469 S CB 0.803 64.011 63.200 0.015 0.000 1.111 469 S HN 0.727 nan 8.310 nan 0.000 0.476 470 R N 0.998 121.505 120.500 0.010 0.000 2.078 470 R HA 0.148 4.488 4.340 -0.000 0.000 0.224 470 R C 2.320 178.627 176.300 0.012 0.000 1.149 470 R CA 2.460 58.566 56.100 0.009 0.000 0.916 470 R CB -1.374 28.931 30.300 0.008 0.000 0.821 470 R HN 0.733 nan 8.270 nan 0.000 0.434 471 G N -0.660 108.148 108.800 0.014 0.000 2.631 471 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 471 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 471 G C 0.491 175.405 174.900 0.023 0.000 1.214 471 G CA 1.578 46.689 45.100 0.017 0.000 0.785 471 G HN 0.577 nan 8.290 nan 0.000 0.596 472 S N -1.720 113.994 115.700 0.024 0.000 2.688 472 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 472 S C -1.451 173.164 174.600 0.024 0.000 1.175 472 S CA -1.029 57.189 58.200 0.030 0.000 0.818 472 S CB 1.566 64.792 63.200 0.043 0.000 1.157 472 S HN 0.292 nan 8.310 nan 0.000 0.482 473 I N 1.176 121.759 120.570 0.023 0.000 2.441 473 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 473 I C -0.038 176.082 176.117 0.005 0.000 0.994 473 I CA -0.410 60.899 61.300 0.014 0.000 1.144 473 I CB 1.727 39.718 38.000 -0.015 0.000 1.314 473 I HN 0.528 nan 8.210 nan 0.000 0.445 474 K N 3.603 124.018 120.400 0.026 0.000 2.395 474 K HA 0.431 4.751 4.320 -0.000 0.000 0.247 474 K C -0.745 175.872 176.600 0.027 0.000 0.973 474 K CA -1.142 55.145 56.287 0.000 0.000 0.828 474 K CB 2.609 35.106 32.500 -0.006 0.000 1.272 474 K HN 0.497 nan 8.250 nan 0.000 0.439 475 K N 1.188 121.566 120.400 -0.037 0.000 2.412 475 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 475 K C -0.523 176.021 176.600 -0.093 0.000 1.027 475 K CA 0.103 56.331 56.287 -0.098 0.000 0.989 475 K CB 0.465 32.877 32.500 -0.148 0.000 0.935 475 K HN 0.426 nan 8.250 nan 0.000 0.475 476 S N 2.560 118.185 115.700 -0.125 0.000 2.505 476 S HA 0.039 4.509 4.470 -0.000 0.000 0.276 476 S C 0.378 174.923 174.600 -0.092 0.000 1.274 476 S CA -0.624 57.519 58.200 -0.094 0.000 1.053 476 S CB 1.266 64.409 63.200 -0.095 0.000 0.919 476 S HN 0.637 nan 8.310 nan 0.000 0.490 477 S N 1.445 117.110 115.700 -0.058 0.000 2.557 477 S HA 0.072 4.541 4.470 -0.000 0.000 0.223 477 S C 0.513 175.099 174.600 -0.023 0.000 0.969 477 S CA -0.338 57.838 58.200 -0.040 0.000 0.927 477 S CB 0.022 63.203 63.200 -0.032 0.000 0.806 477 S HN 0.580 nan 8.310 nan 0.000 0.489 478 V N 3.553 123.451 119.914 -0.026 0.000 2.699 478 V HA -0.040 4.080 4.120 -0.000 0.000 0.296 478 V C 1.350 177.447 176.094 0.005 0.000 1.030 478 V CA 0.144 62.435 62.300 -0.015 0.000 1.219 478 V CB -1.103 30.709 31.823 -0.019 0.000 0.848 478 V HN 0.483 nan 8.190 nan 0.000 0.468 479 G N 4.824 113.631 108.800 0.012 0.000 2.380 479 G HA2 0.370 4.330 3.960 -0.000 0.000 0.242 479 G HA3 0.370 4.330 3.960 -0.000 0.000 0.242 479 G C -0.529 174.402 174.900 0.051 0.000 1.298 479 G CA -0.265 44.854 45.100 0.033 0.000 0.878 479 G HN 0.660 nan 8.290 nan 0.000 0.542 480 V N 3.366 123.344 119.914 0.107 0.000 2.531 480 V HA 0.233 4.352 4.120 -0.000 0.000 0.301 480 V C -0.611 175.584 176.094 0.168 0.000 1.034 480 V CA -0.958 61.433 62.300 0.153 0.000 0.865 480 V CB 1.962 33.898 31.823 0.188 0.000 0.995 480 V HN 0.841 nan 8.190 nan 0.000 0.424 481 D N 5.548 125.999 120.400 0.085 0.000 2.380 481 D HA 0.316 4.956 4.640 -0.000 0.000 0.230 481 D C -0.927 175.387 176.300 0.024 0.000 1.154 481 D CA -0.195 53.771 54.000 -0.058 0.000 0.859 481 D CB 0.703 41.505 40.800 0.003 0.000 1.045 481 D HN 0.328 nan 8.370 nan 0.000 0.495 482 F N 1.506 121.513 119.950 0.094 0.000 2.520 482 F HA 0.653 5.180 4.527 -0.000 0.000 0.322 482 F C -2.632 173.267 175.800 0.165 0.000 1.103 482 F CA -2.868 55.221 58.000 0.148 0.000 0.926 482 F CB 0.430 39.546 39.000 0.194 0.000 1.154 482 F HN -0.004 nan 8.300 nan 0.000 0.453 483 P HA 0.147 nan 4.420 nan 0.000 0.271 483 P C 0.263 177.800 177.300 0.395 0.000 1.216 483 P CA -0.259 62.995 63.100 0.257 0.000 0.771 483 P CB 1.072 32.912 31.700 0.232 0.000 0.864 484 L N 1.920 123.299 121.223 0.260 0.000 2.162 484 L HA -0.072 4.267 4.340 -0.000 0.000 0.205 484 L C 1.979 179.062 176.870 0.355 0.000 1.086 484 L CA 1.912 56.938 54.840 0.309 0.000 0.778 484 L CB -0.553 41.625 42.059 0.198 0.000 0.928 484 L HN 0.402 nan 8.230 nan 0.000 0.446 485 Q N -1.583 118.382 119.800 0.274 0.000 2.532 485 Q HA 0.199 4.538 4.340 -0.000 0.000 0.247 485 Q C 0.764 176.888 176.000 0.208 0.000 0.872 485 Q CA 0.149 56.093 55.803 0.235 0.000 0.963 485 Q CB 0.862 29.701 28.738 0.168 0.000 1.159 485 Q HN 0.192 nan 8.270 nan 0.000 0.598 486 R N 1.545 122.146 120.500 0.169 0.000 2.402 486 R HA 0.312 4.652 4.340 -0.000 0.000 0.290 486 R C -1.319 175.047 176.300 0.111 0.000 1.321 486 R CA -0.352 55.820 56.100 0.119 0.000 1.283 486 R CB 0.294 30.632 30.300 0.064 0.000 1.111 486 R HN -0.005 nan 8.270 nan 0.000 0.578 487 L N 1.965 123.263 121.223 0.124 0.000 2.307 487 L HA 0.433 4.773 4.340 -0.000 0.000 0.282 487 L C -0.725 176.149 176.870 0.007 0.000 1.051 487 L CA 0.307 55.154 54.840 0.011 0.000 0.804 487 L CB 1.884 43.819 42.059 -0.206 0.000 1.197 487 L HN 0.368 nan 8.230 nan 0.000 0.431 488 S N 6.060 121.740 115.700 -0.034 0.000 2.789 488 S HA 0.485 4.954 4.470 -0.000 0.000 0.286 488 S C -0.447 174.117 174.600 -0.059 0.000 1.153 488 S CA -0.789 57.381 58.200 -0.049 0.000 1.084 488 S CB 0.368 63.541 63.200 -0.045 0.000 1.036 488 S HN 0.652 nan 8.310 nan 0.000 0.484 489 L N 3.536 124.703 121.223 -0.093 0.000 3.141 489 L HA 0.512 4.852 4.340 -0.000 0.000 0.267 489 L C 1.363 178.210 176.870 -0.038 0.000 1.281 489 L CA -0.256 54.590 54.840 0.011 0.000 1.037 489 L CB -0.812 41.244 42.059 -0.004 0.000 1.407 489 L HN 0.734 nan 8.230 nan 0.000 0.566 490 G N 0.761 109.466 108.800 -0.159 0.000 2.442 490 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 490 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 490 G C 0.873 175.682 174.900 -0.151 0.000 1.141 490 G CA 0.728 45.735 45.100 -0.155 0.000 0.763 490 G HN 0.359 nan 8.290 nan 0.000 0.554 491 D N 0.059 120.258 120.400 -0.335 0.000 2.351 491 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 491 D C 1.172 177.072 176.300 -0.666 0.000 0.968 491 D CA 0.573 54.231 54.000 -0.570 0.000 0.899 491 D CB -0.179 40.123 40.800 -0.831 0.000 0.907 491 D HN 0.488 nan 8.370 nan 0.000 0.514 492 F N -0.466 119.533 119.950 0.082 0.000 2.682 492 F HA 0.429 4.956 4.527 -0.000 0.000 0.308 492 F C 1.052 176.999 175.800 0.245 0.000 1.093 492 F CA -0.581 57.519 58.000 0.167 0.000 1.244 492 F CB 0.004 39.124 39.000 0.200 0.000 1.052 492 F HN -0.193 nan 8.300 nan 0.000 0.573 493 A N 0.250 123.282 122.820 0.353 0.000 2.248 493 A HA 0.805 5.124 4.320 -0.000 0.000 0.316 493 A C 0.324 178.030 177.584 0.204 0.000 1.101 493 A CA -0.019 52.252 52.037 0.389 0.000 0.875 493 A CB 0.529 19.810 19.000 0.468 0.000 1.207 493 A HN 0.177 nan 8.150 nan 0.000 0.504 500 P HA 0.573 nan 4.420 nan 0.000 0.279 500 P C -0.823 176.242 177.300 -0.391 0.000 1.239 500 P CA -0.441 62.360 63.100 -0.498 0.000 0.789 500 P CB 1.149 32.381 31.700 -0.780 0.000 0.933 501 V N 3.360 123.040 119.914 -0.389 0.000 2.540 501 V HA 0.343 4.462 4.120 -0.000 0.000 0.302 501 V C -0.647 175.249 176.094 -0.331 0.000 1.035 501 V CA -0.493 61.661 62.300 -0.243 0.000 0.873 501 V CB 1.263 33.005 31.823 -0.134 0.000 0.992 501 V HN 0.458 nan 8.190 nan 0.000 0.428 502 Y N 2.515 122.807 120.300 -0.014 0.000 2.549 502 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 502 Y C 0.147 176.182 175.900 0.227 0.000 1.053 502 Y CA -0.617 57.542 58.100 0.099 0.000 1.105 502 Y CB 2.026 40.506 38.460 0.033 0.000 1.258 502 Y HN 0.611 nan 8.280 nan 0.000 0.478 503 Q N 2.086 122.218 119.800 0.552 0.000 2.305 503 Q HA 0.522 4.861 4.340 -0.000 0.000 0.271 503 Q C -2.134 174.203 176.000 0.563 0.000 1.046 503 Q CA -1.037 55.063 55.803 0.495 0.000 0.798 503 Q CB 1.989 30.903 28.738 0.293 0.000 1.286 503 Q HN 0.729 nan 8.270 nan 0.000 0.435 504 L N 4.585 126.059 121.223 0.417 0.000 2.397 504 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 504 L C -0.526 176.512 176.870 0.280 0.000 1.148 504 L CA 0.391 55.251 54.840 0.033 0.000 0.825 504 L CB 0.600 42.681 42.059 0.036 0.000 1.117 504 L HN 0.863 nan 8.230 nan 0.000 0.456 505 Y N 2.680 123.028 120.300 0.080 0.000 2.476 505 Y HA 0.821 5.371 4.550 -0.000 0.000 0.261 505 Y C -0.118 175.756 175.900 -0.043 0.000 1.077 505 Y CA -0.151 57.916 58.100 -0.054 0.000 1.240 505 Y CB -0.180 38.245 38.460 -0.059 0.000 1.317 505 Y HN 0.570 nan 8.280 nan 0.000 0.540 506 A N 0.794 123.383 122.820 -0.387 0.000 2.566 506 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 506 A C -2.161 175.419 177.584 -0.006 0.000 1.059 506 A CA -0.587 51.322 52.037 -0.214 0.000 0.691 506 A CB 1.060 19.696 19.000 -0.607 0.000 1.282 506 A HN 0.220 nan 8.150 nan 0.000 0.401 507 L N 0.327 121.621 121.223 0.118 0.000 2.354 507 L HA 0.687 5.027 4.340 -0.000 0.000 0.264 507 L C -0.584 176.402 176.870 0.193 0.000 1.008 507 L CA -0.352 54.575 54.840 0.145 0.000 0.819 507 L CB 2.255 44.378 42.059 0.107 0.000 1.339 507 L HN 0.756 nan 8.230 nan 0.000 0.420 508 C N 1.309 120.766 119.300 0.262 0.000 2.329 508 C HA 0.533 4.993 4.460 -0.000 0.000 0.329 508 C C -0.074 175.134 174.990 0.364 0.000 1.275 508 C CA -0.740 58.474 59.018 0.327 0.000 1.726 508 C CB 0.532 28.504 27.740 0.387 0.000 2.291 508 C HN 0.617 nan 8.230 nan 0.000 0.514 509 N N 1.531 120.450 118.700 0.365 0.000 2.314 509 N HA 0.380 5.120 4.740 -0.000 0.000 0.304 509 N C -1.243 174.412 175.510 0.242 0.000 1.073 509 N CA -0.281 52.938 53.050 0.282 0.000 0.822 509 N CB 1.422 40.022 38.487 0.189 0.000 1.280 509 N HN 0.822 nan 8.380 nan 0.000 0.489 510 H N 0.471 119.506 119.070 -0.057 0.000 2.600 510 H HA 0.361 4.917 4.556 -0.000 0.000 0.357 510 H C -1.407 173.780 175.328 -0.234 0.000 1.106 510 H CA -0.305 55.496 56.048 -0.413 0.000 1.193 510 H CB 1.561 30.903 29.762 -0.700 0.000 1.594 510 H HN 0.362 nan 8.280 nan 0.000 0.526 511 S N 3.217 118.538 115.700 -0.631 0.000 2.707 511 S HA 0.664 5.134 4.470 -0.000 0.000 0.312 511 S C -0.155 174.120 174.600 -0.541 0.000 1.116 511 S CA 0.368 58.342 58.200 -0.377 0.000 1.078 511 S CB 0.477 63.579 63.200 -0.163 0.000 0.997 511 S HN 1.102 nan 8.310 nan 0.000 0.477 512 G N 2.985 111.571 108.800 -0.356 0.000 2.534 512 G HA2 0.349 4.309 3.960 -0.000 0.000 0.142 512 G HA3 0.349 4.309 3.960 -0.000 0.000 0.142 512 G C -0.555 174.188 174.900 -0.260 0.000 1.178 512 G CA 0.107 45.047 45.100 -0.267 0.000 1.037 512 G HN 1.445 nan 8.290 nan 0.000 0.474 513 S N -1.651 113.761 115.700 -0.481 0.000 2.900 513 S HA 0.644 5.114 4.470 -0.000 0.000 0.320 513 S C 1.414 175.822 174.600 -0.321 0.000 1.130 513 S CA 0.551 58.514 58.200 -0.396 0.000 0.863 513 S CB 1.086 63.974 63.200 -0.520 0.000 1.295 513 S HN 1.497 nan 8.310 nan 0.000 0.596 514 V N 0.599 120.310 119.914 -0.339 0.000 2.392 514 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 514 V C 2.034 177.965 176.094 -0.271 0.000 1.059 514 V CA 2.270 64.385 62.300 -0.307 0.000 1.051 514 V CB -1.731 29.858 31.823 -0.391 0.000 0.658 514 V HN 0.924 nan 8.190 nan 0.000 0.455 515 H N -1.074 117.951 119.070 -0.074 0.000 2.595 515 H HA 0.318 4.874 4.556 -0.000 0.000 0.265 515 H C 0.262 175.695 175.328 0.174 0.000 0.953 515 H CA 0.512 56.594 56.048 0.056 0.000 1.197 515 H CB 0.318 30.166 29.762 0.143 0.000 1.438 515 H HN 0.685 nan 8.280 nan 0.000 0.531 516 Y N -2.010 118.401 120.300 0.185 0.000 2.609 516 Y HA 0.720 5.270 4.550 -0.000 0.000 0.336 516 Y C -0.047 175.917 175.900 0.108 0.000 1.129 516 Y CA -0.988 57.200 58.100 0.146 0.000 1.040 516 Y CB 1.093 39.619 38.460 0.110 0.000 1.310 516 Y HN 0.044 nan 8.280 nan 0.000 0.460 517 G N 0.593 109.527 108.800 0.223 0.000 2.356 517 G HA2 0.373 4.333 3.960 -0.000 0.000 0.281 517 G HA3 0.373 4.333 3.960 -0.000 0.000 0.281 517 G C -2.530 172.337 174.900 -0.055 0.000 1.246 517 G CA -0.807 44.225 45.100 -0.112 0.000 0.889 517 G HN 1.080 nan 8.290 nan 0.000 0.486 518 H N -1.169 117.685 119.070 -0.360 0.000 2.771 518 H HA 0.719 5.275 4.556 -0.000 0.000 0.361 518 H C -1.675 173.521 175.328 -0.220 0.000 1.108 518 H CA -0.586 55.378 56.048 -0.140 0.000 1.201 518 H CB 1.460 31.194 29.762 -0.047 0.000 1.681 518 H HN 0.462 nan 8.280 nan 0.000 0.534 519 Y N 2.352 122.419 120.300 -0.389 0.000 2.361 519 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 519 Y C 0.611 176.385 175.900 -0.209 0.000 1.101 519 Y CA -0.132 57.881 58.100 -0.145 0.000 1.137 519 Y CB 1.916 40.383 38.460 0.013 0.000 1.207 519 Y HN 0.720 nan 8.280 nan 0.000 0.463 520 T N -0.394 114.285 114.554 0.209 0.000 2.916 520 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 520 T C -0.876 173.969 174.700 0.241 0.000 1.055 520 T CA -1.038 61.193 62.100 0.217 0.000 1.009 520 T CB 1.780 70.790 68.868 0.236 0.000 1.118 520 T HN 0.769 nan 8.240 nan 0.000 0.497 521 A N 1.737 124.701 122.820 0.240 0.000 2.350 521 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 521 A C -0.818 176.965 177.584 0.332 0.000 1.118 521 A CA -0.980 51.194 52.037 0.229 0.000 0.783 521 A CB 0.848 19.915 19.000 0.112 0.000 1.236 521 A HN 0.875 nan 8.150 nan 0.000 0.457 522 L N 1.975 123.384 121.223 0.310 0.000 2.316 522 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 522 L C -1.027 176.153 176.870 0.517 0.000 1.006 522 L CA -0.351 54.737 54.840 0.414 0.000 0.836 522 L CB 1.356 43.598 42.059 0.307 0.000 1.221 522 L HN 0.738 nan 8.230 nan 0.000 0.418 523 C N 1.936 121.560 119.300 0.541 0.000 2.507 523 C HA 0.602 5.061 4.460 -0.000 0.000 0.319 523 C C 0.244 175.224 174.990 -0.016 0.000 1.208 523 C CA -1.085 58.092 59.018 0.265 0.000 1.619 523 C CB 1.587 29.422 27.740 0.158 0.000 2.230 523 C HN 0.807 nan 8.230 nan 0.000 0.492 524 R N 1.437 121.578 120.500 -0.598 0.000 2.340 524 R HA 0.605 4.945 4.340 -0.000 0.000 0.300 524 R C 0.038 176.170 176.300 -0.279 0.000 1.069 524 R CA 0.133 55.697 56.100 -0.892 0.000 0.984 524 R CB -0.001 29.544 30.300 -1.258 0.000 1.003 524 R HN 1.029 nan 8.270 nan 0.000 0.459 525 C N 1.847 121.050 119.300 -0.161 0.000 3.082 525 C HA 0.449 4.909 4.460 -0.000 0.000 0.384 525 C C 1.416 176.369 174.990 -0.061 0.000 1.832 525 C CA -0.735 58.256 59.018 -0.046 0.000 1.605 525 C CB 1.302 29.068 27.740 0.044 0.000 2.303 525 C HN 0.882 nan 8.230 nan 0.000 0.473 526 Q N 0.444 120.235 119.800 -0.015 0.000 2.119 526 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 526 Q C 1.355 177.349 176.000 -0.010 0.000 0.972 526 Q CA 2.110 57.905 55.803 -0.012 0.000 0.847 526 Q CB -0.267 28.473 28.738 0.004 0.000 0.903 526 Q HN 0.969 nan 8.270 nan 0.000 0.433 527 T N -2.066 112.489 114.554 0.002 0.000 3.260 527 T HA 0.528 4.878 4.350 -0.000 0.000 0.254 527 T C 0.541 175.236 174.700 -0.009 0.000 0.951 527 T CA -0.006 62.097 62.100 0.005 0.000 0.918 527 T CB 0.455 69.332 68.868 0.015 0.000 1.098 527 T HN 0.435 nan 8.240 nan 0.000 0.563 528 G N 0.852 109.634 108.800 -0.030 0.000 2.512 528 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.210 528 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.210 528 G C -1.185 173.644 174.900 -0.119 0.000 1.295 528 G CA -0.840 44.247 45.100 -0.022 0.000 0.934 528 G HN 0.443 nan 8.290 nan 0.000 0.554 529 W N 0.231 121.468 121.300 -0.106 0.000 2.512 529 W HA 0.788 5.448 4.660 -0.000 0.000 0.335 529 W C 0.396 176.752 176.519 -0.271 0.000 1.088 529 W CA -0.183 57.126 57.345 -0.059 0.000 1.236 529 W CB 1.451 30.906 29.460 -0.009 0.000 1.307 529 W HN 0.756 nan 8.180 nan 0.000 0.567 530 H N -0.575 118.649 119.070 0.257 0.000 2.865 530 H HA 0.621 5.177 4.556 -0.000 0.000 0.372 530 H C -0.810 174.559 175.328 0.069 0.000 1.173 530 H CA -0.939 55.132 56.048 0.039 0.000 1.147 530 H CB 1.536 31.186 29.762 -0.187 0.000 1.805 530 H HN 0.064 nan 8.280 nan 0.000 0.553 531 V N 1.910 121.859 119.914 0.060 0.000 2.532 531 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 531 V C -0.961 175.058 176.094 -0.125 0.000 1.041 531 V CA -0.697 61.651 62.300 0.080 0.000 0.926 531 V CB 0.758 32.626 31.823 0.075 0.000 0.992 531 V HN 0.624 nan 8.190 nan 0.000 0.457 532 Y N 2.433 122.815 120.300 0.137 0.000 2.326 532 Y HA 0.494 5.044 4.550 -0.000 0.000 0.331 532 Y C 0.177 176.148 175.900 0.119 0.000 0.962 532 Y CA -0.796 57.367 58.100 0.106 0.000 1.167 532 Y CB 1.478 39.983 38.460 0.076 0.000 1.148 532 Y HN 0.646 nan 8.280 nan 0.000 0.463 533 N N 3.857 122.688 118.700 0.217 0.000 2.746 533 N HA 0.237 4.976 4.740 -0.000 0.000 0.250 533 N C -0.370 175.266 175.510 0.210 0.000 1.146 533 N CA -0.107 53.087 53.050 0.239 0.000 0.828 533 N CB 0.269 38.864 38.487 0.180 0.000 1.158 533 N HN 0.683 nan 8.380 nan 0.000 0.519 534 D N -0.006 120.521 120.400 0.212 0.000 4.049 534 D HA -0.324 4.316 4.640 -0.000 0.000 0.154 534 D C 0.890 177.264 176.300 0.125 0.000 0.764 534 D CA 2.466 56.556 54.000 0.151 0.000 1.058 534 D CB -1.202 39.699 40.800 0.169 0.000 0.472 534 D HN 0.540 nan 8.370 nan 0.000 0.449 535 S N 0.801 116.560 115.700 0.098 0.000 2.603 535 S HA 0.007 4.476 4.470 -0.000 0.000 0.220 535 S C 0.790 175.432 174.600 0.070 0.000 0.967 535 S CA 0.670 58.917 58.200 0.078 0.000 0.920 535 S CB 0.283 63.519 63.200 0.059 0.000 0.773 535 S HN 0.419 nan 8.310 nan 0.000 0.529 536 R N 0.480 121.025 120.500 0.074 0.000 2.460 536 R HA 0.662 5.002 4.340 -0.000 0.000 0.303 536 R C -1.762 174.549 176.300 0.019 0.000 0.968 536 R CA -0.481 55.645 56.100 0.043 0.000 0.889 536 R CB 1.593 31.918 30.300 0.042 0.000 1.123 536 R HN 0.196 nan 8.270 nan 0.000 0.455 537 V N 3.117 123.012 119.914 -0.032 0.000 2.709 537 V HA 0.543 4.663 4.120 -0.000 0.000 0.308 537 V C -0.927 175.114 176.094 -0.088 0.000 1.062 537 V CA -0.524 61.682 62.300 -0.156 0.000 0.901 537 V CB 1.933 33.622 31.823 -0.224 0.000 1.003 537 V HN 0.987 nan 8.190 nan 0.000 0.425 538 S N 5.012 120.668 115.700 -0.073 0.000 2.550 538 S HA 0.786 5.255 4.470 -0.000 0.000 0.270 538 S C -3.347 171.282 174.600 0.049 0.000 1.145 538 S CA -1.438 56.771 58.200 0.015 0.000 0.852 538 S CB 2.623 65.824 63.200 0.001 0.000 1.119 538 S HN 0.413 nan 8.310 nan 0.000 0.465 539 P HA 0.553 nan 4.420 nan 0.000 0.272 539 P C -1.184 176.075 177.300 -0.069 0.000 1.230 539 P CA -0.517 62.502 63.100 -0.135 0.000 0.788 539 P CB 0.784 32.406 31.700 -0.130 0.000 0.949 540 V N 0.729 120.602 119.914 -0.068 0.000 2.924 540 V HA 0.308 4.428 4.120 -0.000 0.000 0.300 540 V C -0.205 175.881 176.094 -0.013 0.000 1.227 540 V CA -0.443 61.845 62.300 -0.020 0.000 0.954 540 V CB 2.280 34.113 31.823 0.016 0.000 1.055 540 V HN 0.757 nan 8.190 nan 0.000 0.429 541 S N 3.430 119.107 115.700 -0.038 0.000 2.645 541 S HA 0.266 4.736 4.470 -0.000 0.000 0.266 541 S C 0.971 175.494 174.600 -0.128 0.000 1.258 541 S CA 0.330 58.505 58.200 -0.042 0.000 0.990 541 S CB 1.167 64.343 63.200 -0.040 0.000 0.967 541 S HN 0.931 nan 8.310 nan 0.000 0.556 542 E N 0.632 120.757 120.200 -0.125 0.000 2.515 542 E HA -0.165 4.185 4.350 -0.000 0.000 0.201 542 E C 0.662 177.127 176.600 -0.226 0.000 1.071 542 E CA 0.643 56.891 56.400 -0.253 0.000 0.880 542 E CB -0.323 29.346 29.700 -0.052 0.000 0.828 542 E HN 0.680 nan 8.360 nan 0.000 0.540 543 N N 0.191 118.797 118.700 -0.156 0.000 2.499 543 N HA -0.005 4.735 4.740 -0.000 0.000 0.182 543 N C 1.614 177.043 175.510 -0.135 0.000 1.034 543 N CA 0.356 53.330 53.050 -0.128 0.000 0.882 543 N CB 0.188 38.627 38.487 -0.080 0.000 1.125 543 N HN 0.250 nan 8.380 nan 0.000 0.436 544 Q N 0.633 120.361 119.800 -0.121 0.000 2.170 544 Q HA -0.085 4.254 4.340 -0.000 0.000 0.203 544 Q C 2.137 178.061 176.000 -0.127 0.000 0.976 544 Q CA 1.244 56.989 55.803 -0.096 0.000 0.858 544 Q CB -0.058 28.642 28.738 -0.063 0.000 0.907 544 Q HN 0.231 nan 8.270 nan 0.000 0.433 545 V N 0.215 119.985 119.914 -0.241 0.000 2.283 545 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 545 V C 2.089 178.052 176.094 -0.218 0.000 1.039 545 V CA 1.938 64.053 62.300 -0.308 0.000 1.016 545 V CB -0.725 30.637 31.823 -0.768 0.000 0.650 545 V HN 0.308 nan 8.190 nan 0.000 0.449 546 A N 0.625 123.272 122.820 -0.288 0.000 2.076 546 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 546 A C 2.334 179.696 177.584 -0.370 0.000 1.160 546 A CA 2.325 54.147 52.037 -0.358 0.000 0.653 546 A CB -0.772 18.052 19.000 -0.295 0.000 0.801 546 A HN 1.137 nan 8.150 nan 0.000 0.455 547 S N -1.383 114.205 115.700 -0.187 0.000 2.539 547 S HA 0.265 4.735 4.470 -0.000 0.000 0.221 547 S C 0.503 175.090 174.600 -0.022 0.000 0.987 547 S CA 0.124 58.253 58.200 -0.119 0.000 0.929 547 S CB -0.152 62.993 63.200 -0.091 0.000 0.832 547 S HN 0.222 nan 8.310 nan 0.000 0.492 548 S N 2.292 118.015 115.700 0.038 0.000 2.573 548 S HA 0.117 4.587 4.470 -0.000 0.000 0.277 548 S C 1.096 175.824 174.600 0.214 0.000 1.346 548 S CA -0.314 57.961 58.200 0.125 0.000 1.034 548 S CB 1.057 64.352 63.200 0.157 0.000 0.879 548 S HN 0.606 nan 8.310 nan 0.000 0.528 549 E N 1.884 122.179 120.200 0.158 0.000 2.047 549 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 549 E C 0.795 177.515 176.600 0.200 0.000 0.987 549 E CA 0.675 57.169 56.400 0.156 0.000 0.799 549 E CB -0.251 29.499 29.700 0.084 0.000 0.752 549 E HN 0.979 nan 8.360 nan 0.000 0.449 550 G N -0.372 108.524 108.800 0.160 0.000 2.977 550 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.686 550 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.686 550 G C -0.502 174.462 174.900 0.106 0.000 1.088 550 G CA 0.156 45.291 45.100 0.058 0.000 0.845 550 G HN 0.350 nan 8.290 nan 0.000 0.565 551 Y N 1.629 121.923 120.300 -0.011 0.000 2.784 551 Y HA 0.513 5.062 4.550 -0.000 0.000 0.267 551 Y C 1.024 176.934 175.900 0.017 0.000 1.117 551 Y CA 0.860 58.965 58.100 0.007 0.000 1.231 551 Y CB 0.587 39.138 38.460 0.152 0.000 1.441 551 Y HN 0.775 nan 8.280 nan 0.000 0.469 552 V N 3.622 123.543 119.914 0.011 0.000 2.409 552 V HA 0.373 4.492 4.120 -0.000 0.000 0.291 552 V C -0.759 175.276 176.094 -0.097 0.000 1.020 552 V CA -0.825 61.401 62.300 -0.122 0.000 0.848 552 V CB 1.506 33.307 31.823 -0.037 0.000 0.990 552 V HN 0.065 nan 8.190 nan 0.000 0.430 553 L N 5.191 126.270 121.223 -0.241 0.000 2.305 553 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 553 L C -1.038 175.669 176.870 -0.272 0.000 1.013 553 L CA -0.277 54.424 54.840 -0.231 0.000 0.819 553 L CB 1.315 43.224 42.059 -0.251 0.000 1.227 553 L HN 0.461 nan 8.230 nan 0.000 0.417 554 F N 2.845 122.573 119.950 -0.370 0.000 2.350 554 F HA 0.392 4.919 4.527 -0.000 0.000 0.365 554 F C -0.134 175.398 175.800 -0.447 0.000 1.122 554 F CA -0.394 57.361 58.000 -0.409 0.000 1.139 554 F CB 0.361 38.947 39.000 -0.690 0.000 1.220 554 F HN 0.239 nan 8.300 nan 0.000 0.499 555 Y N 1.709 122.087 120.300 0.129 0.000 2.387 555 Y HA 0.445 4.995 4.550 -0.000 0.000 0.336 555 Y C -0.150 176.062 175.900 0.520 0.000 1.067 555 Y CA -0.954 57.327 58.100 0.301 0.000 1.114 555 Y CB 1.768 40.283 38.460 0.091 0.000 1.208 555 Y HN 0.490 nan 8.280 nan 0.000 0.458 556 Q N 2.669 122.919 119.800 0.751 0.000 2.330 556 Q HA 0.517 4.856 4.340 -0.000 0.000 0.269 556 Q C -1.393 174.803 176.000 0.327 0.000 1.022 556 Q CA -0.845 55.243 55.803 0.475 0.000 0.796 556 Q CB 1.877 30.713 28.738 0.164 0.000 1.271 556 Q HN 0.668 nan 8.270 nan 0.000 0.450 557 L N 3.284 124.568 121.223 0.101 0.000 2.601 557 L HA 0.009 4.349 4.340 -0.000 0.000 0.277 557 L C 0.012 176.788 176.870 -0.156 0.000 1.219 557 L CA 0.170 54.812 54.840 -0.330 0.000 0.915 557 L CB 0.402 42.292 42.059 -0.282 0.000 1.160 557 L HN 0.729 nan 8.230 nan 0.000 0.494 558 M N 0.000 119.488 119.600 -0.186 0.000 2.572 558 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 558 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 558 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 558 M HN 0.000 nan 8.290 nan 0.000 0.411