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 3e05_1_B DATA FIRST_RESID 212 DATA SEQUENCE AQYPVIGIDD DEFATAKKLI TKQEVRAVTL SKLRLQDDLV MWDIGAGSAS DATA SEQUENCE VSIEASNLMP NGRIFALERN PQYLGFIRDN LKKFVARNVT LVEAFAPEGL DATA SEQUENCE DDLPDPDRVF IGGSGGMLEE IIDAVDRRLK SEGVIVLNAV TLDTLTKAVE DATA SEQUENCE FLEDHGYMVE VACVNVAKTK GLTEYKMFES HNPVYIITAW KS 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 212 A HA 0.000 nan 4.320 nan 0.000 0.244 212 A C 0.000 177.298 177.584 -0.477 0.000 1.274 212 A CA 0.000 51.818 52.037 -0.365 0.000 0.836 212 A CB 0.000 18.733 19.000 -0.445 0.000 0.831 213 Q N 1.107 120.640 119.800 -0.445 0.000 2.230 213 Q HA 0.601 4.941 4.340 -0.001 0.000 0.253 213 Q C -1.376 174.325 176.000 -0.499 0.000 0.919 213 Q CA -0.021 55.580 55.803 -0.338 0.000 0.908 213 Q CB 1.907 30.552 28.738 -0.154 0.000 1.245 213 Q HN 0.697 nan 8.270 nan 0.000 0.437 214 Y N 0.965 121.289 120.300 0.041 0.000 2.485 214 Y HA 0.399 4.949 4.550 -0.001 0.000 0.345 214 Y C -1.598 174.325 175.900 0.038 0.000 0.998 214 Y CA -1.959 56.179 58.100 0.063 0.000 1.059 214 Y CB 1.191 39.743 38.460 0.154 0.000 1.234 214 Y HN 0.507 nan 8.280 nan 0.000 0.461 215 P HA 0.061 nan 4.420 nan 0.000 0.276 215 P C 0.767 178.115 177.300 0.081 0.000 1.252 215 P CA -0.368 62.791 63.100 0.098 0.000 0.802 215 P CB 1.587 33.331 31.700 0.073 0.000 1.035 216 V N 0.958 120.901 119.914 0.047 0.000 2.287 216 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 216 V C 1.116 177.216 176.094 0.009 0.000 1.053 216 V CA 1.933 64.249 62.300 0.027 0.000 1.027 216 V CB -0.638 31.194 31.823 0.015 0.000 0.646 216 V HN 0.558 nan 8.190 nan 0.000 0.447 217 I N -4.526 116.049 120.570 0.008 0.000 2.969 217 I HA 0.818 4.988 4.170 -0.001 0.000 0.307 217 I C 0.425 176.549 176.117 0.011 0.000 1.149 217 I CA -0.384 60.913 61.300 -0.006 0.000 1.008 217 I CB 1.808 39.794 38.000 -0.023 0.000 1.232 217 I HN 0.293 nan 8.210 nan 0.000 0.435 218 G N 3.466 112.273 108.800 0.011 0.000 2.140 218 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.211 218 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.211 218 G C -0.142 174.798 174.900 0.066 0.000 1.013 218 G CA -0.131 44.988 45.100 0.031 0.000 0.705 218 G HN 0.700 nan 8.290 nan 0.000 0.508 219 I N 1.345 121.961 120.570 0.076 0.000 2.668 219 I HA 0.069 4.238 4.170 -0.001 0.000 0.285 219 I C 0.494 176.713 176.117 0.170 0.000 1.168 219 I CA -0.301 61.056 61.300 0.095 0.000 1.424 219 I CB 0.286 38.230 38.000 -0.093 0.000 1.377 219 I HN 0.027 nan 8.210 nan 0.000 0.560 220 D N 6.036 126.522 120.400 0.143 0.000 2.488 220 D HA -0.061 4.579 4.640 -0.001 0.000 0.238 220 D C 0.944 177.375 176.300 0.218 0.000 1.138 220 D CA 0.135 54.221 54.000 0.143 0.000 0.873 220 D CB 0.627 41.495 40.800 0.113 0.000 1.183 220 D HN 0.422 nan 8.370 nan 0.000 0.458 221 D N 1.493 122.006 120.400 0.188 0.000 2.158 221 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 221 D C 1.024 177.451 176.300 0.212 0.000 0.995 221 D CA 1.015 55.136 54.000 0.202 0.000 0.846 221 D CB 0.081 40.910 40.800 0.047 0.000 0.941 221 D HN 0.416 nan 8.370 nan 0.000 0.456 222 D N 0.579 121.054 120.400 0.124 0.000 2.310 222 D HA -0.095 4.544 4.640 -0.001 0.000 0.212 222 D C 1.662 178.002 176.300 0.066 0.000 0.965 222 D CA 0.492 54.539 54.000 0.078 0.000 0.879 222 D CB -0.027 40.806 40.800 0.055 0.000 0.921 222 D HN 0.298 nan 8.370 nan 0.000 0.510 223 E N -0.399 119.838 120.200 0.063 0.000 2.435 223 E HA -0.014 4.335 4.350 -0.001 0.000 0.195 223 E C 0.126 176.652 176.600 -0.124 0.000 1.029 223 E CA 0.105 56.478 56.400 -0.045 0.000 0.865 223 E CB 0.093 29.752 29.700 -0.068 0.000 0.833 223 E HN 0.295 nan 8.360 nan 0.000 0.510 224 F N 0.921 120.905 119.950 0.058 0.000 2.394 224 F HA 0.366 4.893 4.527 -0.000 0.000 0.340 224 F C 0.732 176.476 175.800 -0.094 0.000 1.105 224 F CA -1.005 57.015 58.000 0.033 0.000 1.124 224 F CB 0.931 39.897 39.000 -0.058 0.000 1.145 224 F HN -0.233 nan 8.300 nan 0.000 0.505 225 A N 2.978 125.835 122.820 0.061 0.000 2.515 225 A HA 0.476 4.796 4.320 -0.001 0.000 0.263 225 A C 0.273 177.479 177.584 -0.630 0.000 1.096 225 A CA 0.476 52.410 52.037 -0.173 0.000 0.769 225 A CB -0.130 18.884 19.000 0.023 0.000 1.040 225 A HN 0.783 nan 8.150 nan 0.000 0.505 226 T N 0.378 114.361 114.554 -0.953 0.000 2.711 226 T HA 0.687 5.036 4.350 -0.001 0.000 0.302 226 T C -0.552 173.662 174.700 -0.809 0.000 1.373 226 T CA 0.316 61.752 62.100 -1.105 0.000 1.000 226 T CB 1.337 69.958 68.868 -0.411 0.000 1.483 226 T HN 1.593 nan 8.240 nan 0.000 0.499 227 A N 1.336 123.978 122.820 -0.296 0.000 2.344 227 A HA 0.835 5.154 4.320 -0.001 0.000 0.307 227 A C -0.621 176.959 177.584 -0.007 0.000 1.151 227 A CA -0.690 51.366 52.037 0.032 0.000 0.842 227 A CB 0.888 20.082 19.000 0.324 0.000 1.350 227 A HN 0.654 nan 8.150 nan 0.000 0.459 228 K N 1.367 121.790 120.400 0.039 0.000 2.472 228 K HA 0.029 4.349 4.320 -0.001 0.000 0.280 228 K C -0.013 176.597 176.600 0.017 0.000 1.028 228 K CA 0.596 56.896 56.287 0.022 0.000 1.045 228 K CB 0.199 32.725 32.500 0.043 0.000 0.902 228 K HN 0.738 nan 8.250 nan 0.000 0.478 229 K N 0.582 120.973 120.400 -0.015 0.000 3.472 229 K HA -0.247 4.073 4.320 -0.001 0.000 0.315 229 K C 0.971 177.549 176.600 -0.036 0.000 1.320 229 K CA 0.785 57.059 56.287 -0.021 0.000 0.962 229 K CB -1.090 31.416 32.500 0.010 0.000 1.251 229 K HN 0.412 nan 8.250 nan 0.000 0.443 230 L N 0.995 122.179 121.223 -0.066 0.000 2.145 230 L HA 0.243 4.582 4.340 -0.001 0.000 0.201 230 L C 1.033 177.816 176.870 -0.145 0.000 1.075 230 L CA 0.909 55.674 54.840 -0.125 0.000 0.773 230 L CB 0.144 42.079 42.059 -0.206 0.000 0.936 230 L HN 0.300 nan 8.230 nan 0.000 0.451 231 I N 0.828 121.301 120.570 -0.162 0.000 2.710 231 I HA -0.064 4.106 4.170 -0.001 0.000 0.286 231 I C -0.117 175.899 176.117 -0.168 0.000 1.181 231 I CA 0.065 61.244 61.300 -0.202 0.000 1.430 231 I CB 0.654 38.515 38.000 -0.233 0.000 1.367 231 I HN 0.161 nan 8.210 nan 0.000 0.577 232 T N 8.406 122.858 114.554 -0.169 0.000 2.771 232 T HA 0.073 4.423 4.350 -0.001 0.000 0.277 232 T C 0.163 174.750 174.700 -0.189 0.000 0.919 232 T CA -0.290 61.731 62.100 -0.132 0.000 1.163 232 T CB -0.320 68.479 68.868 -0.115 0.000 0.876 232 T HN 0.473 nan 8.240 nan 0.000 0.545 233 K N 2.660 122.963 120.400 -0.162 0.000 2.380 233 K HA 0.031 4.351 4.320 -0.001 0.000 0.267 233 K C 1.661 178.197 176.600 -0.107 0.000 0.990 233 K CA -0.414 55.775 56.287 -0.162 0.000 0.946 233 K CB 0.595 32.951 32.500 -0.239 0.000 0.937 233 K HN 0.602 nan 8.250 nan 0.000 0.491 234 Q N 1.679 121.442 119.800 -0.062 0.000 2.062 234 Q HA -0.296 4.044 4.340 -0.001 0.000 0.209 234 Q C 1.109 177.097 176.000 -0.020 0.000 0.996 234 Q CA 2.208 57.993 55.803 -0.030 0.000 0.859 234 Q CB 0.133 28.886 28.738 0.025 0.000 0.920 234 Q HN 0.549 nan 8.270 nan 0.000 0.415 235 E N -0.495 119.717 120.200 0.019 0.000 2.047 235 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 235 E C 2.011 178.608 176.600 -0.005 0.000 0.987 235 E CA 1.336 57.749 56.400 0.021 0.000 0.799 235 E CB -0.113 29.623 29.700 0.059 0.000 0.752 235 E HN 0.156 nan 8.360 nan 0.000 0.449 236 V N 0.850 120.760 119.914 -0.007 0.000 2.548 236 V HA -0.194 3.925 4.120 -0.001 0.000 0.249 236 V C 2.368 178.419 176.094 -0.072 0.000 1.055 236 V CA 1.580 63.864 62.300 -0.026 0.000 1.065 236 V CB -0.388 31.429 31.823 -0.010 0.000 0.681 236 V HN 0.191 nan 8.190 nan 0.000 0.462 237 R N 0.327 120.765 120.500 -0.104 0.000 2.083 237 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 237 R C 2.308 178.521 176.300 -0.144 0.000 1.137 237 R CA 1.882 57.882 56.100 -0.166 0.000 0.951 237 R CB -0.439 29.749 30.300 -0.186 0.000 0.851 237 R HN 0.490 nan 8.270 nan 0.000 0.434 238 A N 0.176 122.941 122.820 -0.092 0.000 1.877 238 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 238 A C 2.288 179.830 177.584 -0.070 0.000 1.186 238 A CA 1.748 53.741 52.037 -0.072 0.000 0.620 238 A CB -0.629 18.346 19.000 -0.042 0.000 0.822 238 A HN 0.238 nan 8.150 nan 0.000 0.443 239 V N -0.255 119.624 119.914 -0.058 0.000 2.343 239 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 239 V C 2.717 178.775 176.094 -0.060 0.000 1.051 239 V CA 2.485 64.757 62.300 -0.047 0.000 1.036 239 V CB -1.461 30.346 31.823 -0.028 0.000 0.654 239 V HN 0.600 nan 8.190 nan 0.000 0.451 240 T N 0.681 115.182 114.554 -0.090 0.000 2.684 240 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 240 T C 1.888 176.494 174.700 -0.155 0.000 1.036 240 T CA 1.785 63.806 62.100 -0.132 0.000 1.148 240 T CB -0.366 68.335 68.868 -0.278 0.000 0.863 240 T HN 0.321 nan 8.240 nan 0.000 0.436 241 L N 0.801 121.923 121.223 -0.169 0.000 2.046 241 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 241 L C 2.861 179.678 176.870 -0.088 0.000 1.077 241 L CA 1.190 55.949 54.840 -0.136 0.000 0.747 241 L CB -0.665 41.320 42.059 -0.123 0.000 0.896 241 L HN 0.267 nan 8.230 nan 0.000 0.432 242 S N -0.304 115.350 115.700 -0.076 0.000 2.368 242 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 242 S C 2.102 176.663 174.600 -0.065 0.000 1.030 242 S CA 1.219 59.382 58.200 -0.063 0.000 0.999 242 S CB -0.032 63.136 63.200 -0.053 0.000 0.844 242 S HN 0.248 nan 8.310 nan 0.000 0.459 243 K N 0.945 121.311 120.400 -0.056 0.000 2.211 243 K HA 0.125 4.444 4.320 -0.001 0.000 0.203 243 K C 1.914 178.486 176.600 -0.047 0.000 1.050 243 K CA 0.591 56.849 56.287 -0.048 0.000 0.945 243 K CB -0.622 31.877 32.500 -0.003 0.000 0.732 243 K HN 0.433 nan 8.250 nan 0.000 0.451 244 L N 0.561 121.760 121.223 -0.039 0.000 2.465 244 L HA 0.010 4.350 4.340 -0.001 0.000 0.224 244 L C 0.233 177.079 176.870 -0.040 0.000 1.145 244 L CA 0.273 55.100 54.840 -0.022 0.000 0.834 244 L CB -0.235 41.810 42.059 -0.023 0.000 0.944 244 L HN 0.178 nan 8.230 nan 0.000 0.451 245 R N 0.683 121.146 120.500 -0.062 0.000 3.264 245 R HA -0.175 4.165 4.340 -0.001 0.000 0.251 245 R C -0.489 175.783 176.300 -0.047 0.000 0.971 245 R CA 0.209 56.267 56.100 -0.069 0.000 0.658 245 R CB -2.154 28.086 30.300 -0.101 0.000 1.095 245 R HN 0.324 nan 8.270 nan 0.000 0.443 246 L N 1.361 122.561 121.223 -0.039 0.000 2.397 246 L HA 0.144 4.483 4.340 -0.001 0.000 0.271 246 L C 1.118 177.973 176.870 -0.024 0.000 1.148 246 L CA 0.308 55.132 54.840 -0.027 0.000 0.825 246 L CB 0.793 42.836 42.059 -0.027 0.000 1.117 246 L HN 0.320 nan 8.230 nan 0.000 0.456 247 Q N 0.341 120.132 119.800 -0.015 0.000 2.544 247 Q HA 0.424 4.764 4.340 -0.001 0.000 0.291 247 Q C -1.454 174.544 176.000 -0.004 0.000 1.068 247 Q CA -1.095 54.701 55.803 -0.011 0.000 0.785 247 Q CB 1.877 30.608 28.738 -0.012 0.000 1.481 247 Q HN 0.373 nan 8.270 nan 0.000 0.430 248 D N 0.046 120.445 120.400 -0.002 0.000 2.368 248 D HA 0.042 4.681 4.640 -0.001 0.000 0.240 248 D C -0.116 176.189 176.300 0.009 0.000 1.169 248 D CA 1.048 55.050 54.000 0.004 0.000 0.906 248 D CB 0.397 41.199 40.800 0.003 0.000 1.187 248 D HN 0.680 nan 8.370 nan 0.000 0.435 249 D N -0.506 119.903 120.400 0.015 0.000 2.911 249 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 249 D C 0.012 176.331 176.300 0.031 0.000 1.041 249 D CA 0.481 54.495 54.000 0.022 0.000 1.013 249 D CB -1.250 39.561 40.800 0.019 0.000 1.093 249 D HN 0.332 nan 8.370 nan 0.000 0.431 250 L N 1.042 122.282 121.223 0.028 0.000 2.436 250 L HA 0.330 4.669 4.340 -0.001 0.000 0.265 250 L C 0.988 177.896 176.870 0.063 0.000 1.168 250 L CA -0.541 54.319 54.840 0.033 0.000 0.815 250 L CB 0.985 43.054 42.059 0.017 0.000 1.109 250 L HN -0.260 nan 8.230 nan 0.000 0.462 251 V N 3.397 123.355 119.914 0.074 0.000 2.461 251 V HA 0.276 4.396 4.120 -0.001 0.000 0.275 251 V C 0.170 176.328 176.094 0.107 0.000 1.047 251 V CA -0.086 62.304 62.300 0.150 0.000 0.955 251 V CB 1.250 33.165 31.823 0.154 0.000 0.988 251 V HN 0.691 nan 8.190 nan 0.000 0.471 252 M N 5.294 125.025 119.600 0.217 0.000 2.465 252 M HA 0.555 5.035 4.480 -0.001 0.000 0.316 252 M C -2.040 174.556 176.300 0.494 0.000 1.121 252 M CA -0.462 54.966 55.300 0.213 0.000 0.934 252 M CB 2.088 34.778 32.600 0.151 0.000 1.692 252 M HN 0.592 nan 8.290 nan 0.000 0.444 253 W N 2.685 124.091 121.300 0.177 0.000 2.529 253 W HA 0.401 5.061 4.660 -0.001 0.000 0.321 253 W C -0.875 175.742 176.519 0.164 0.000 1.047 253 W CA -0.724 56.728 57.345 0.178 0.000 1.216 253 W CB 1.146 30.672 29.460 0.111 0.000 1.357 253 W HN 0.506 nan 8.180 nan 0.000 0.489 254 D N 3.395 124.017 120.400 0.370 0.000 2.453 254 D HA 0.387 5.027 4.640 -0.001 0.000 0.238 254 D C -0.828 175.587 176.300 0.192 0.000 1.088 254 D CA -0.249 53.932 54.000 0.301 0.000 0.854 254 D CB 0.481 41.440 40.800 0.265 0.000 1.076 254 D HN 0.226 nan 8.370 nan 0.000 0.533 255 I N 2.529 123.179 120.570 0.134 0.000 2.331 255 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 255 I C 1.186 177.323 176.117 0.034 0.000 0.998 255 I CA -0.512 60.826 61.300 0.062 0.000 1.267 255 I CB 1.697 39.727 38.000 0.051 0.000 1.386 255 I HN 0.666 nan 8.210 nan 0.000 0.476 256 G N 4.720 113.563 108.800 0.073 0.000 2.370 256 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.295 256 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.295 256 G C 0.838 175.803 174.900 0.108 0.000 1.045 256 G CA 0.198 45.364 45.100 0.109 0.000 1.199 256 G HN 0.934 nan 8.290 nan 0.000 0.513 257 A N -0.314 122.576 122.820 0.116 0.000 2.067 257 A HA 0.448 4.767 4.320 -0.001 0.000 0.219 257 A C 3.011 180.645 177.584 0.083 0.000 1.158 257 A CA 2.188 54.297 52.037 0.119 0.000 0.661 257 A CB -0.464 18.600 19.000 0.107 0.000 0.801 257 A HN 2.780 nan 8.150 nan 0.000 0.452 258 G N -1.173 107.675 108.800 0.080 0.000 2.687 258 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.303 258 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.303 258 G C 1.149 176.050 174.900 0.002 0.000 1.209 258 G CA 0.707 45.769 45.100 -0.064 0.000 0.968 258 G HN 0.825 nan 8.290 nan 0.000 0.549 259 S N 1.602 117.280 115.700 -0.036 0.000 2.575 259 S HA 0.457 4.927 4.470 -0.001 0.000 0.215 259 S C 1.640 176.263 174.600 0.037 0.000 0.966 259 S CA 1.566 59.788 58.200 0.037 0.000 0.911 259 S CB 0.063 63.209 63.200 -0.091 0.000 0.780 259 S HN 2.375 nan 8.310 nan 0.000 0.514 260 A N 1.213 124.034 122.820 0.001 0.000 2.887 260 A HA -0.239 4.080 4.320 -0.001 0.000 0.257 260 A C 1.797 179.329 177.584 -0.088 0.000 1.372 260 A CA 1.113 53.155 52.037 0.007 0.000 0.879 260 A CB -2.717 16.328 19.000 0.075 0.000 1.082 260 A HN 0.849 nan 8.150 nan 0.000 0.703 261 S N -1.256 114.258 115.700 -0.310 0.000 2.399 261 S HA -0.080 4.390 4.470 -0.001 0.000 0.231 261 S C 1.703 176.091 174.600 -0.353 0.000 1.022 261 S CA 1.602 59.429 58.200 -0.622 0.000 0.983 261 S CB -0.559 61.874 63.200 -1.279 0.000 0.803 261 S HN 1.104 nan 8.310 nan 0.000 0.480 262 V N 1.752 121.507 119.914 -0.265 0.000 2.323 262 V HA -0.096 4.024 4.120 -0.001 0.000 0.244 262 V C 2.922 178.926 176.094 -0.151 0.000 1.041 262 V CA 1.999 64.146 62.300 -0.256 0.000 1.025 262 V CB -1.210 30.387 31.823 -0.377 0.000 0.656 262 V HN 0.539 nan 8.190 nan 0.000 0.451 263 S N -0.139 115.521 115.700 -0.066 0.000 2.368 263 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 263 S C 1.881 176.465 174.600 -0.028 0.000 1.030 263 S CA 1.614 59.805 58.200 -0.015 0.000 0.999 263 S CB -0.338 62.880 63.200 0.029 0.000 0.844 263 S HN 0.482 nan 8.310 nan 0.000 0.459 264 I N 1.381 121.929 120.570 -0.036 0.000 2.179 264 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 264 I C 2.482 178.564 176.117 -0.058 0.000 1.088 264 I CA 1.290 62.573 61.300 -0.029 0.000 1.357 264 I CB -0.296 37.693 38.000 -0.019 0.000 1.051 264 I HN 0.308 nan 8.210 nan 0.000 0.409 265 E N 0.725 120.874 120.200 -0.085 0.000 2.152 265 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 265 E C 2.327 178.889 176.600 -0.064 0.000 0.983 265 E CA 1.030 57.384 56.400 -0.078 0.000 0.818 265 E CB -0.136 29.508 29.700 -0.093 0.000 0.758 265 E HN 0.497 nan 8.360 nan 0.000 0.467 266 A N 1.291 124.068 122.820 -0.071 0.000 1.933 266 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 266 A C 2.276 179.844 177.584 -0.027 0.000 1.175 266 A CA 1.798 53.804 52.037 -0.050 0.000 0.628 266 A CB -0.607 18.366 19.000 -0.045 0.000 0.814 266 A HN 0.250 nan 8.150 nan 0.000 0.444 267 S N 0.346 116.033 115.700 -0.023 0.000 2.382 267 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 267 S C 1.796 176.393 174.600 -0.006 0.000 1.027 267 S CA 1.685 59.878 58.200 -0.013 0.000 0.991 267 S CB -0.612 62.583 63.200 -0.008 0.000 0.823 267 S HN 0.625 nan 8.310 nan 0.000 0.469 268 N N 1.339 120.034 118.700 -0.008 0.000 2.309 268 N HA 0.068 4.808 4.740 -0.001 0.000 0.182 268 N C 1.554 177.062 175.510 -0.003 0.000 1.018 268 N CA 0.998 54.048 53.050 0.001 0.000 0.876 268 N CB -0.450 38.038 38.487 0.002 0.000 0.972 268 N HN 0.462 nan 8.380 nan 0.000 0.434 269 L N -0.611 120.604 121.223 -0.013 0.000 2.375 269 L HA 0.196 4.536 4.340 -0.001 0.000 0.215 269 L C 0.558 177.423 176.870 -0.009 0.000 1.108 269 L CA 0.530 55.361 54.840 -0.014 0.000 0.830 269 L CB 0.019 42.063 42.059 -0.024 0.000 0.959 269 L HN 0.009 nan 8.230 nan 0.000 0.457 270 M N 0.715 120.311 119.600 -0.006 0.000 2.488 270 M HA 0.227 4.706 4.480 -0.001 0.000 0.204 270 M C -1.853 174.448 176.300 0.000 0.000 0.969 270 M CA -1.294 54.005 55.300 -0.001 0.000 0.720 270 M CB 1.411 34.012 32.600 0.002 0.000 1.427 270 M HN -0.228 nan 8.290 nan 0.000 0.427 271 P HA -0.115 nan 4.420 nan 0.000 0.220 271 P C 0.367 177.669 177.300 0.004 0.000 1.148 271 P CA 1.475 64.577 63.100 0.004 0.000 0.803 271 P CB 0.151 31.855 31.700 0.007 0.000 0.782 272 N N -0.613 118.091 118.700 0.006 0.000 2.203 272 N HA 0.086 4.826 4.740 -0.001 0.000 0.207 272 N C 1.145 176.664 175.510 0.014 0.000 1.130 272 N CA 0.121 53.177 53.050 0.010 0.000 0.861 272 N CB 0.657 39.151 38.487 0.012 0.000 1.005 272 N HN 0.123 nan 8.380 nan 0.000 0.507 273 G N 0.500 109.307 108.800 0.011 0.000 2.580 273 G HA2 0.405 4.365 3.960 -0.001 0.000 0.278 273 G HA3 0.405 4.365 3.960 -0.001 0.000 0.278 273 G C -0.167 174.739 174.900 0.009 0.000 1.212 273 G CA -0.386 44.727 45.100 0.020 0.000 0.939 273 G HN 0.094 nan 8.290 nan 0.000 0.513 274 R N -0.615 119.903 120.500 0.030 0.000 2.513 274 R HA 0.469 4.809 4.340 -0.001 0.000 0.301 274 R C -1.300 174.973 176.300 -0.045 0.000 0.968 274 R CA -0.604 55.473 56.100 -0.040 0.000 0.872 274 R CB 1.969 32.306 30.300 0.063 0.000 1.177 274 R HN 0.329 nan 8.270 nan 0.000 0.444 275 I N 3.191 123.618 120.570 -0.237 0.000 2.465 275 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 275 I C -0.955 174.959 176.117 -0.338 0.000 1.014 275 I CA -0.336 60.906 61.300 -0.097 0.000 1.093 275 I CB 1.452 39.436 38.000 -0.026 0.000 1.267 275 I HN 0.413 nan 8.210 nan 0.000 0.431 276 F N 5.126 125.172 119.950 0.159 0.000 2.427 276 F HA 0.702 5.228 4.527 -0.001 0.000 0.348 276 F C 0.327 176.161 175.800 0.058 0.000 1.125 276 F CA -0.723 57.326 58.000 0.083 0.000 0.989 276 F CB 1.614 40.637 39.000 0.037 0.000 1.165 276 F HN 0.429 nan 8.300 nan 0.000 0.442 277 A N 4.929 127.833 122.820 0.140 0.000 2.249 277 A HA 0.759 5.078 4.320 -0.001 0.000 0.314 277 A C -1.035 176.587 177.584 0.064 0.000 1.290 277 A CA -0.497 51.603 52.037 0.105 0.000 0.893 277 A CB 0.332 19.377 19.000 0.076 0.000 1.165 277 A HN 0.700 nan 8.150 nan 0.000 0.530 278 L N 2.209 123.458 121.223 0.043 0.000 2.282 278 L HA 0.726 5.066 4.340 -0.001 0.000 0.288 278 L C 0.001 176.870 176.870 -0.002 0.000 1.033 278 L CA 0.125 54.955 54.840 -0.017 0.000 0.807 278 L CB 1.601 43.620 42.059 -0.066 0.000 1.209 278 L HN 0.832 nan 8.230 nan 0.000 0.423 279 E N 2.029 122.194 120.200 -0.058 0.000 2.375 279 E HA 0.433 4.783 4.350 -0.001 0.000 0.280 279 E C -0.676 175.754 176.600 -0.284 0.000 0.972 279 E CA -0.473 55.886 56.400 -0.069 0.000 0.782 279 E CB 1.462 31.186 29.700 0.041 0.000 1.229 279 E HN 0.355 nan 8.360 nan 0.000 0.439 280 R N 2.081 122.244 120.500 -0.562 0.000 2.539 280 R HA 0.224 4.564 4.340 -0.001 0.000 0.342 280 R C -0.156 175.827 176.300 -0.528 0.000 0.941 280 R CA -0.234 55.364 56.100 -0.837 0.000 1.146 280 R CB 0.425 29.778 30.300 -1.578 0.000 1.541 280 R HN 0.506 nan 8.270 nan 0.000 0.525 281 N N 2.307 120.869 118.700 -0.231 0.000 2.434 281 N HA -0.009 4.731 4.740 -0.001 0.000 0.268 281 N C -1.965 173.402 175.510 -0.238 0.000 1.256 281 N CA -1.003 51.928 53.050 -0.200 0.000 0.914 281 N CB 1.612 39.756 38.487 -0.571 0.000 1.088 281 N HN -0.034 nan 8.380 nan 0.000 0.478 282 P HA -0.160 nan 4.420 nan 0.000 0.215 282 P C 1.239 178.419 177.300 -0.200 0.000 1.153 282 P CA 1.226 64.229 63.100 -0.162 0.000 0.853 282 P CB 0.234 31.861 31.700 -0.121 0.000 0.788 283 Q N -1.434 118.197 119.800 -0.283 0.000 2.084 283 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 283 Q C 1.815 177.493 176.000 -0.537 0.000 0.978 283 Q CA 1.466 57.032 55.803 -0.395 0.000 0.844 283 Q CB -0.387 28.133 28.738 -0.364 0.000 0.898 283 Q HN 0.183 nan 8.270 nan 0.000 0.426 284 Y N 0.491 120.541 120.300 -0.416 0.000 2.242 284 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 284 Y C 2.111 177.936 175.900 -0.126 0.000 1.137 284 Y CA 0.532 58.474 58.100 -0.263 0.000 1.181 284 Y CB -0.727 37.729 38.460 -0.008 0.000 0.989 284 Y HN 0.129 nan 8.280 nan 0.000 0.527 285 L N -0.628 120.604 121.223 0.015 0.000 2.079 285 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 285 L C 2.666 179.542 176.870 0.011 0.000 1.081 285 L CA 1.397 56.239 54.840 0.005 0.000 0.752 285 L CB -1.086 40.943 42.059 -0.050 0.000 0.896 285 L HN 0.275 nan 8.230 nan 0.000 0.433 286 G N -0.284 108.481 108.800 -0.059 0.000 2.421 286 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 286 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 286 G C 1.313 176.294 174.900 0.135 0.000 1.171 286 G CA 0.447 45.536 45.100 -0.018 0.000 0.775 286 G HN 0.148 nan 8.290 nan 0.000 0.543 287 F N 1.084 121.097 119.950 0.105 0.000 2.095 287 F HA 0.026 4.553 4.527 -0.001 0.000 0.298 287 F C 2.689 178.552 175.800 0.104 0.000 1.104 287 F CA 0.127 58.191 58.000 0.106 0.000 1.232 287 F CB -0.988 38.077 39.000 0.108 0.000 0.987 287 F HN 0.081 nan 8.300 nan 0.000 0.475 288 I N -0.284 120.460 120.570 0.291 0.000 2.142 288 I HA -0.319 3.851 4.170 -0.001 0.000 0.240 288 I C 2.630 178.837 176.117 0.149 0.000 1.078 288 I CA 1.341 62.758 61.300 0.195 0.000 1.343 288 I CB -0.500 37.584 38.000 0.140 0.000 1.046 288 I HN 0.038 nan 8.210 nan 0.000 0.405 289 R N 0.629 121.197 120.500 0.113 0.000 2.096 289 R HA -0.228 4.112 4.340 -0.001 0.000 0.240 289 R C 1.982 178.332 176.300 0.083 0.000 1.139 289 R CA 2.177 58.324 56.100 0.078 0.000 0.952 289 R CB -0.525 29.806 30.300 0.053 0.000 0.854 289 R HN 0.365 nan 8.270 nan 0.000 0.436 290 D N -0.019 120.445 120.400 0.108 0.000 2.104 290 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 290 D C 1.611 177.954 176.300 0.073 0.000 0.994 290 D CA 1.107 55.159 54.000 0.087 0.000 0.830 290 D CB -0.330 40.544 40.800 0.123 0.000 0.959 290 D HN 0.159 nan 8.370 nan 0.000 0.452 291 N N 0.032 118.824 118.700 0.154 0.000 2.142 291 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 291 N C 2.003 177.658 175.510 0.241 0.000 1.023 291 N CA 0.405 53.600 53.050 0.241 0.000 0.852 291 N CB -0.304 38.414 38.487 0.385 0.000 0.998 291 N HN 0.247 nan 8.380 nan 0.000 0.424 292 L N 0.827 122.150 121.223 0.167 0.000 2.046 292 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 292 L C 2.425 179.338 176.870 0.072 0.000 1.077 292 L CA 1.129 56.045 54.840 0.127 0.000 0.747 292 L CB -0.337 41.773 42.059 0.084 0.000 0.896 292 L HN 0.134 nan 8.230 nan 0.000 0.432 293 K N 0.687 121.107 120.400 0.034 0.000 2.026 293 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 293 K C 2.242 178.801 176.600 -0.069 0.000 1.048 293 K CA 1.547 57.829 56.287 -0.008 0.000 0.929 293 K CB -0.015 32.480 32.500 -0.009 0.000 0.713 293 K HN 0.050 nan 8.250 nan 0.000 0.439 294 K N -0.607 119.699 120.400 -0.157 0.000 2.063 294 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 294 K C 1.228 177.515 176.600 -0.522 0.000 1.048 294 K CA 1.588 57.631 56.287 -0.407 0.000 0.928 294 K CB -0.036 32.057 32.500 -0.679 0.000 0.713 294 K HN 0.099 nan 8.250 nan 0.000 0.442 295 F N 0.490 120.371 119.950 -0.115 0.000 2.727 295 F HA 0.143 4.670 4.527 -0.001 0.000 0.302 295 F C 0.001 175.779 175.800 -0.037 0.000 1.097 295 F CA -0.244 57.681 58.000 -0.127 0.000 1.330 295 F CB 0.523 39.411 39.000 -0.187 0.000 1.084 295 F HN -0.278 nan 8.300 nan 0.000 0.578 296 V N 0.729 120.696 119.914 0.087 0.000 5.825 296 V HA -0.298 3.822 4.120 -0.001 0.000 0.234 296 V C 0.545 176.687 176.094 0.079 0.000 0.670 296 V CA 0.364 62.703 62.300 0.067 0.000 0.559 296 V CB -2.482 29.370 31.823 0.050 0.000 0.240 296 V HN 0.382 nan 8.190 nan 0.000 0.545 297 A N 2.209 125.081 122.820 0.085 0.000 3.016 297 A HA 0.563 4.882 4.320 -0.001 0.000 0.303 297 A C 1.279 178.877 177.584 0.024 0.000 1.507 297 A CA 0.185 52.258 52.037 0.059 0.000 1.196 297 A CB 0.072 19.115 19.000 0.072 0.000 1.169 297 A HN 0.701 nan 8.150 nan 0.000 0.544 298 R N 1.587 122.096 120.500 0.014 0.000 2.148 298 R HA -0.113 4.226 4.340 -0.001 0.000 0.227 298 R C 1.258 177.541 176.300 -0.028 0.000 1.103 298 R CA 1.903 58.003 56.100 -0.001 0.000 0.983 298 R CB 0.035 30.337 30.300 0.004 0.000 0.874 298 R HN 0.741 nan 8.270 nan 0.000 0.451 299 N N -0.463 118.214 118.700 -0.038 0.000 2.314 299 N HA 0.004 4.743 4.740 -0.001 0.000 0.200 299 N C -0.703 174.724 175.510 -0.139 0.000 1.135 299 N CA 0.017 53.021 53.050 -0.078 0.000 0.835 299 N CB 0.403 38.857 38.487 -0.055 0.000 0.989 299 N HN -0.062 nan 8.380 nan 0.000 0.478 300 V N 1.004 120.855 119.914 -0.105 0.000 2.407 300 V HA 0.289 4.409 4.120 -0.001 0.000 0.278 300 V C 0.097 176.106 176.094 -0.142 0.000 1.037 300 V CA -0.407 61.817 62.300 -0.126 0.000 0.900 300 V CB 1.289 33.088 31.823 -0.041 0.000 0.983 300 V HN 0.107 nan 8.190 nan 0.000 0.459 301 T N 6.299 120.713 114.554 -0.233 0.000 2.770 301 T HA 0.433 4.782 4.350 -0.001 0.000 0.283 301 T C -0.414 174.273 174.700 -0.022 0.000 0.988 301 T CA -0.300 61.717 62.100 -0.138 0.000 0.957 301 T CB 1.121 69.867 68.868 -0.202 0.000 0.930 301 T HN 0.428 nan 8.240 nan 0.000 0.443 302 L N 5.981 127.210 121.223 0.009 0.000 2.360 302 L HA 0.472 4.811 4.340 -0.001 0.000 0.276 302 L C -0.726 176.162 176.870 0.030 0.000 1.121 302 L CA 0.088 54.943 54.840 0.025 0.000 0.845 302 L CB 0.355 42.426 42.059 0.020 0.000 1.143 302 L HN 0.402 nan 8.230 nan 0.000 0.452 303 V N 5.345 125.273 119.914 0.023 0.000 2.409 303 V HA 0.307 4.427 4.120 -0.001 0.000 0.291 303 V C 0.090 176.143 176.094 -0.067 0.000 1.020 303 V CA -0.717 61.576 62.300 -0.011 0.000 0.848 303 V CB 1.380 33.191 31.823 -0.019 0.000 0.990 303 V HN 0.769 nan 8.190 nan 0.000 0.430 304 E N 3.680 123.828 120.200 -0.086 0.000 1.893 304 E HA 0.588 4.938 4.350 -0.001 0.000 0.269 304 E C -0.234 176.253 176.600 -0.188 0.000 1.129 304 E CA -0.070 56.245 56.400 -0.142 0.000 0.904 304 E CB 0.376 30.007 29.700 -0.116 0.000 1.077 304 E HN 0.894 nan 8.360 nan 0.000 0.407 305 A N 4.107 126.777 122.820 -0.250 0.000 2.594 305 A HA 0.438 4.758 4.320 -0.001 0.000 0.296 305 A C -1.470 175.940 177.584 -0.289 0.000 1.061 305 A CA -0.741 51.154 52.037 -0.237 0.000 0.689 305 A CB 0.753 19.667 19.000 -0.144 0.000 1.280 305 A HN 0.510 nan 8.150 nan 0.000 0.406 306 F N 2.190 122.114 119.950 -0.044 0.000 2.350 306 F HA 0.509 5.036 4.527 -0.000 0.000 0.365 306 F C 1.233 177.003 175.800 -0.050 0.000 1.122 306 F CA -0.036 57.941 58.000 -0.038 0.000 1.139 306 F CB 1.376 40.356 39.000 -0.033 0.000 1.220 306 F HN 0.809 nan 8.300 nan 0.000 0.499 307 A N 5.967 128.854 122.820 0.113 0.000 2.555 307 A HA 0.131 4.451 4.320 -0.001 0.000 0.233 307 A C -1.458 176.151 177.584 0.042 0.000 1.060 307 A CA -0.951 51.102 52.037 0.028 0.000 0.759 307 A CB -0.158 18.842 19.000 0.001 0.000 0.995 307 A HN 0.576 nan 8.150 nan 0.000 0.506 308 P HA -0.001 nan 4.420 nan 0.000 0.249 308 P C 0.322 177.599 177.300 -0.038 0.000 1.229 308 P CA 0.113 63.204 63.100 -0.016 0.000 0.788 308 P CB 0.090 31.787 31.700 -0.005 0.000 1.072 309 E N 1.303 121.492 120.200 -0.018 0.000 2.414 309 E HA 0.160 4.509 4.350 -0.001 0.000 0.263 309 E C 0.917 177.467 176.600 -0.083 0.000 1.000 309 E CA 0.981 57.362 56.400 -0.032 0.000 0.914 309 E CB -0.232 29.471 29.700 0.005 0.000 0.948 309 E HN 0.277 nan 8.360 nan 0.000 0.444 310 G N 4.003 112.740 108.800 -0.105 0.000 2.143 310 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.249 310 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.249 310 G C 0.699 175.446 174.900 -0.255 0.000 0.981 310 G CA 0.440 45.449 45.100 -0.152 0.000 0.665 310 G HN 0.532 nan 8.290 nan 0.000 0.528 311 L N -0.320 120.744 121.223 -0.265 0.000 2.416 311 L HA 0.179 4.519 4.340 -0.001 0.000 0.216 311 L C 2.112 178.843 176.870 -0.232 0.000 1.098 311 L CA 0.610 55.194 54.840 -0.426 0.000 0.840 311 L CB -0.150 41.688 42.059 -0.369 0.000 0.981 311 L HN 0.051 nan 8.230 nan 0.000 0.462 312 D N 0.454 120.780 120.400 -0.123 0.000 2.149 312 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 312 D C 1.340 177.607 176.300 -0.054 0.000 0.972 312 D CA 1.134 55.106 54.000 -0.048 0.000 0.835 312 D CB 0.057 40.838 40.800 -0.032 0.000 0.966 312 D HN 0.231 nan 8.370 nan 0.000 0.476 313 D N 0.136 120.479 120.400 -0.096 0.000 2.317 313 D HA 0.034 4.674 4.640 -0.001 0.000 0.211 313 D C 0.752 176.972 176.300 -0.134 0.000 0.966 313 D CA 0.156 54.102 54.000 -0.090 0.000 0.876 313 D CB 0.196 40.945 40.800 -0.085 0.000 0.927 313 D HN 0.214 nan 8.370 nan 0.000 0.519 314 L N 1.918 123.014 121.223 -0.211 0.000 2.436 314 L HA 0.262 4.602 4.340 -0.001 0.000 0.265 314 L C -1.812 175.001 176.870 -0.094 0.000 1.168 314 L CA -1.751 52.885 54.840 -0.340 0.000 0.815 314 L CB 0.109 41.843 42.059 -0.541 0.000 1.109 314 L HN -0.134 nan 8.230 nan 0.000 0.462 315 P HA 0.074 nan 4.420 nan 0.000 0.274 315 P C -1.161 176.217 177.300 0.130 0.000 1.237 315 P CA -0.560 62.556 63.100 0.025 0.000 0.793 315 P CB 0.495 32.218 31.700 0.038 0.000 0.977 316 D N 2.389 122.818 120.400 0.049 0.000 2.493 316 D HA 0.090 4.729 4.640 -0.001 0.000 0.240 316 D C -1.873 174.305 176.300 -0.203 0.000 1.142 316 D CA -0.315 53.647 54.000 -0.063 0.000 0.872 316 D CB -0.435 40.337 40.800 -0.047 0.000 1.173 316 D HN 0.294 nan 8.370 nan 0.000 0.467 317 P HA 0.246 nan 4.420 nan 0.000 0.292 317 P C -0.187 176.917 177.300 -0.327 0.000 1.283 317 P CA -0.486 62.245 63.100 -0.615 0.000 0.835 317 P CB 1.626 32.456 31.700 -1.450 0.000 1.017 318 D N 1.416 121.708 120.400 -0.180 0.000 2.271 318 D HA 0.030 4.669 4.640 -0.001 0.000 0.206 318 D C 0.329 176.579 176.300 -0.082 0.000 0.967 318 D CA 0.971 54.915 54.000 -0.094 0.000 0.867 318 D CB 0.543 41.320 40.800 -0.038 0.000 0.960 318 D HN 0.259 nan 8.370 nan 0.000 0.509 319 R N 0.496 120.936 120.500 -0.100 0.000 2.604 319 R HA 0.517 4.856 4.340 -0.001 0.000 0.281 319 R C -1.080 175.205 176.300 -0.025 0.000 1.020 319 R CA -0.681 55.399 56.100 -0.032 0.000 0.899 319 R CB 2.553 32.863 30.300 0.017 0.000 1.205 319 R HN -0.222 nan 8.270 nan 0.000 0.450 320 V N 3.817 123.749 119.914 0.031 0.000 2.525 320 V HA 0.413 4.532 4.120 -0.001 0.000 0.299 320 V C -0.973 175.239 176.094 0.196 0.000 1.034 320 V CA -0.889 61.480 62.300 0.116 0.000 0.863 320 V CB 1.938 33.794 31.823 0.056 0.000 0.999 320 V HN 0.620 nan 8.190 nan 0.000 0.423 321 F N 6.284 126.291 119.950 0.096 0.000 2.420 321 F HA 0.687 5.214 4.527 -0.000 0.000 0.342 321 F C -0.194 175.659 175.800 0.088 0.000 1.113 321 F CA -1.025 57.017 58.000 0.070 0.000 1.059 321 F CB 1.133 40.164 39.000 0.052 0.000 1.128 321 F HN 0.377 nan 8.300 nan 0.000 0.475 322 I N 6.498 126.652 120.570 -0.693 0.000 2.388 322 I HA 0.266 4.436 4.170 -0.001 0.000 0.281 322 I C 0.947 176.514 176.117 -0.917 0.000 1.046 322 I CA -0.169 60.797 61.300 -0.558 0.000 1.187 322 I CB 1.228 39.085 38.000 -0.238 0.000 1.351 322 I HN 0.894 nan 8.210 nan 0.000 0.472 323 G N 4.110 112.445 108.800 -0.776 0.000 2.719 323 G HA2 0.341 4.300 3.960 -0.001 0.000 0.211 323 G HA3 0.341 4.300 3.960 -0.001 0.000 0.211 323 G C 0.597 175.416 174.900 -0.135 0.000 1.140 323 G CA 0.157 44.980 45.100 -0.461 0.000 0.790 323 G HN 0.657 nan 8.290 nan 0.000 0.529 324 G N -0.759 107.991 108.800 -0.083 0.000 2.734 324 G HA2 0.416 4.376 3.960 -0.001 0.000 0.293 324 G HA3 0.416 4.376 3.960 -0.001 0.000 0.293 324 G C -0.092 174.821 174.900 0.022 0.000 1.422 324 G CA 0.017 45.124 45.100 0.010 0.000 1.177 324 G HN -0.051 nan 8.290 nan 0.000 0.565 325 S N 0.598 116.308 115.700 0.017 0.000 2.503 325 S HA 0.282 4.752 4.470 -0.001 0.000 0.215 325 S C 1.862 176.473 174.600 0.018 0.000 1.003 325 S CA 0.729 58.940 58.200 0.019 0.000 0.910 325 S CB 0.165 63.373 63.200 0.013 0.000 0.790 325 S HN 2.105 nan 8.310 nan 0.000 0.514 326 G N 1.420 110.225 108.800 0.009 0.000 2.395 326 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.300 326 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.300 326 G C 0.959 175.803 174.900 -0.092 0.000 0.998 326 G CA 0.259 45.319 45.100 -0.066 0.000 1.046 326 G HN 1.239 nan 8.290 nan 0.000 0.513 327 G N -1.474 107.301 108.800 -0.043 0.000 2.168 327 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.263 327 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.263 327 G C 0.774 175.659 174.900 -0.026 0.000 0.977 327 G CA 1.123 46.202 45.100 -0.034 0.000 0.659 327 G HN 1.041 nan 8.290 nan 0.000 0.533 328 M N -0.079 119.508 119.600 -0.021 0.000 2.778 328 M HA 0.402 4.882 4.480 -0.001 0.000 0.359 328 M C 1.743 178.039 176.300 -0.007 0.000 1.216 328 M CA -0.490 54.798 55.300 -0.020 0.000 0.935 328 M CB -0.054 32.533 32.600 -0.022 0.000 1.330 328 M HN 0.194 nan 8.290 nan 0.000 0.516 329 L N 1.619 122.858 121.223 0.028 0.000 1.989 329 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 329 L C 2.214 179.093 176.870 0.014 0.000 1.071 329 L CA 2.290 57.171 54.840 0.069 0.000 0.749 329 L CB -0.488 41.668 42.059 0.162 0.000 0.890 329 L HN 0.468 nan 8.230 nan 0.000 0.431 330 E N -0.831 119.296 120.200 -0.121 0.000 2.077 330 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 330 E C 1.940 178.360 176.600 -0.300 0.000 0.989 330 E CA 1.521 57.582 56.400 -0.565 0.000 0.800 330 E CB 0.020 29.198 29.700 -0.871 0.000 0.746 330 E HN 0.600 nan 8.360 nan 0.000 0.452 331 E N 0.286 120.387 120.200 -0.165 0.000 2.150 331 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 331 E C 1.953 178.519 176.600 -0.057 0.000 0.985 331 E CA 0.855 57.197 56.400 -0.096 0.000 0.814 331 E CB -0.006 29.656 29.700 -0.063 0.000 0.752 331 E HN 0.355 nan 8.360 nan 0.000 0.466 332 I N 0.339 120.885 120.570 -0.040 0.000 2.233 332 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 332 I C 2.112 178.219 176.117 -0.016 0.000 1.093 332 I CA 0.907 62.204 61.300 -0.005 0.000 1.380 332 I CB -0.166 37.841 38.000 0.011 0.000 1.067 332 I HN 0.092 nan 8.210 nan 0.000 0.413 333 I N 0.661 121.201 120.570 -0.050 0.000 2.163 333 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 333 I C 2.244 178.239 176.117 -0.205 0.000 1.085 333 I CA 1.632 62.873 61.300 -0.100 0.000 1.347 333 I CB -0.458 37.520 38.000 -0.036 0.000 1.044 333 I HN 0.290 nan 8.210 nan 0.000 0.408 334 D N 0.883 121.175 120.400 -0.180 0.000 2.104 334 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 334 D C 2.157 178.426 176.300 -0.052 0.000 0.994 334 D CA 1.664 55.584 54.000 -0.135 0.000 0.830 334 D CB 0.042 40.831 40.800 -0.018 0.000 0.959 334 D HN 0.307 nan 8.370 nan 0.000 0.452 335 A N -0.198 122.616 122.820 -0.010 0.000 1.902 335 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 335 A C 2.558 180.204 177.584 0.102 0.000 1.181 335 A CA 1.576 53.645 52.037 0.052 0.000 0.623 335 A CB -0.787 18.249 19.000 0.061 0.000 0.818 335 A HN 0.203 nan 8.150 nan 0.000 0.443 336 V N 0.521 120.492 119.914 0.095 0.000 2.295 336 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 336 V C 2.342 178.449 176.094 0.021 0.000 1.049 336 V CA 2.475 64.837 62.300 0.102 0.000 1.024 336 V CB -0.862 31.006 31.823 0.075 0.000 0.648 336 V HN 0.746 nan 8.190 nan 0.000 0.447 337 D N 0.098 120.493 120.400 -0.008 0.000 2.133 337 D HA -0.226 4.413 4.640 -0.001 0.000 0.195 337 D C 2.311 178.649 176.300 0.063 0.000 0.997 337 D CA 1.500 55.536 54.000 0.060 0.000 0.840 337 D CB -0.125 40.638 40.800 -0.062 0.000 0.947 337 D HN 0.327 nan 8.370 nan 0.000 0.452 338 R N -0.872 119.657 120.500 0.047 0.000 2.237 338 R HA 0.059 4.399 4.340 -0.001 0.000 0.219 338 R C 1.799 178.122 176.300 0.040 0.000 1.080 338 R CA 0.621 56.752 56.100 0.052 0.000 0.995 338 R CB 0.141 30.475 30.300 0.056 0.000 0.875 338 R HN 0.171 nan 8.270 nan 0.000 0.462 339 R N -0.074 120.442 120.500 0.027 0.000 2.221 339 R HA 0.132 4.471 4.340 -0.001 0.000 0.195 339 R C 0.513 176.750 176.300 -0.105 0.000 0.956 339 R CA -0.260 55.832 56.100 -0.014 0.000 1.064 339 R CB -0.505 29.818 30.300 0.038 0.000 1.049 339 R HN 0.037 nan 8.270 nan 0.000 0.534 340 L N 3.062 124.219 121.223 -0.109 0.000 2.578 340 L HA -0.035 4.305 4.340 -0.001 0.000 0.279 340 L C 0.172 177.008 176.870 -0.057 0.000 1.227 340 L CA 0.772 55.541 54.840 -0.119 0.000 0.900 340 L CB 0.292 42.343 42.059 -0.014 0.000 1.144 340 L HN -0.060 nan 8.230 nan 0.000 0.496 341 K N 2.740 123.093 120.400 -0.078 0.000 2.138 341 K HA 0.178 4.498 4.320 -0.001 0.000 0.251 341 K C 0.247 176.848 176.600 0.001 0.000 1.015 341 K CA -0.451 55.814 56.287 -0.037 0.000 0.917 341 K CB 0.712 33.184 32.500 -0.047 0.000 1.021 341 K HN 0.703 nan 8.250 nan 0.000 0.485 342 S N 1.275 116.979 115.700 0.008 0.000 2.552 342 S HA -0.065 4.404 4.470 -0.001 0.000 0.289 342 S C -0.119 174.501 174.600 0.033 0.000 1.304 342 S CA 0.585 58.798 58.200 0.023 0.000 1.063 342 S CB -0.218 62.991 63.200 0.016 0.000 0.848 342 S HN 0.668 nan 8.310 nan 0.000 0.499 343 E N 0.488 120.723 120.200 0.059 0.000 3.286 343 E HA -0.163 4.186 4.350 -0.001 0.000 0.292 343 E C 0.496 177.143 176.600 0.077 0.000 0.928 343 E CA 0.469 56.912 56.400 0.073 0.000 0.982 343 E CB -2.061 27.664 29.700 0.042 0.000 1.500 343 E HN 0.810 nan 8.360 nan 0.000 0.441 344 G N 0.311 109.165 108.800 0.090 0.000 2.594 344 G HA2 0.411 4.370 3.960 -0.001 0.000 0.243 344 G HA3 0.411 4.370 3.960 -0.001 0.000 0.243 344 G C -0.021 174.962 174.900 0.138 0.000 1.229 344 G CA -0.093 45.054 45.100 0.079 0.000 0.843 344 G HN 0.072 nan 8.290 nan 0.000 0.578 345 V N 1.608 121.574 119.914 0.087 0.000 2.638 345 V HA 0.431 4.551 4.120 -0.001 0.000 0.306 345 V C -0.213 175.916 176.094 0.059 0.000 1.052 345 V CA -0.555 61.813 62.300 0.112 0.000 0.885 345 V CB 1.722 33.582 31.823 0.062 0.000 0.999 345 V HN 0.632 nan 8.190 nan 0.000 0.424 346 I N 4.135 124.727 120.570 0.036 0.000 2.404 346 I HA 0.656 4.826 4.170 -0.001 0.000 0.293 346 I C -0.754 175.397 176.117 0.057 0.000 0.992 346 I CA -0.864 60.430 61.300 -0.010 0.000 1.149 346 I CB 2.088 39.988 38.000 -0.167 0.000 1.315 346 I HN 0.291 nan 8.210 nan 0.000 0.446 347 V N 6.908 126.896 119.914 0.123 0.000 2.656 347 V HA 0.533 4.653 4.120 -0.001 0.000 0.307 347 V C -0.573 175.615 176.094 0.158 0.000 1.051 347 V CA -0.646 61.771 62.300 0.196 0.000 0.893 347 V CB 2.461 34.454 31.823 0.283 0.000 0.999 347 V HN 0.515 nan 8.190 nan 0.000 0.426 348 L N 3.627 124.911 121.223 0.103 0.000 2.401 348 L HA 0.714 5.054 4.340 -0.001 0.000 0.266 348 L C -1.024 175.907 176.870 0.101 0.000 0.991 348 L CA -0.412 54.407 54.840 -0.034 0.000 0.818 348 L CB 2.450 44.481 42.059 -0.046 0.000 1.321 348 L HN 0.601 nan 8.230 nan 0.000 0.413 349 N N 3.060 121.802 118.700 0.070 0.000 2.392 349 N HA 0.762 5.501 4.740 -0.001 0.000 0.283 349 N C -1.189 174.377 175.510 0.094 0.000 1.003 349 N CA -0.291 52.855 53.050 0.159 0.000 0.892 349 N CB 2.105 40.755 38.487 0.271 0.000 1.193 349 N HN 0.687 nan 8.380 nan 0.000 0.487 350 A N 1.157 124.059 122.820 0.137 0.000 2.371 350 A HA 0.586 4.905 4.320 -0.001 0.000 0.311 350 A C 0.106 177.807 177.584 0.196 0.000 1.068 350 A CA -0.573 51.535 52.037 0.119 0.000 0.744 350 A CB 1.439 20.481 19.000 0.070 0.000 1.239 350 A HN 0.466 nan 8.150 nan 0.000 0.435 351 V N 1.854 121.851 119.914 0.139 0.000 3.604 351 V HA 0.187 4.307 4.120 -0.001 0.000 0.277 351 V C 0.793 176.962 176.094 0.125 0.000 1.399 351 V CA 1.722 64.119 62.300 0.162 0.000 1.034 351 V CB 0.189 32.072 31.823 0.100 0.000 0.824 351 V HN 1.131 nan 8.190 nan 0.000 0.439 352 T N -2.291 112.300 114.554 0.062 0.000 2.895 352 T HA 0.379 4.728 4.350 -0.001 0.000 0.283 352 T C 0.804 175.475 174.700 -0.049 0.000 1.014 352 T CA -0.265 61.845 62.100 0.017 0.000 1.037 352 T CB 1.826 70.700 68.868 0.009 0.000 1.006 352 T HN 0.014 nan 8.240 nan 0.000 0.468 353 L N 1.570 122.753 121.223 -0.066 0.000 2.042 353 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 353 L C 2.133 178.933 176.870 -0.118 0.000 1.076 353 L CA 2.043 56.809 54.840 -0.124 0.000 0.749 353 L CB -0.953 41.055 42.059 -0.084 0.000 0.893 353 L HN 0.957 nan 8.230 nan 0.000 0.432 354 D N -1.948 118.408 120.400 -0.074 0.000 2.117 354 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 354 D C 1.959 178.212 176.300 -0.079 0.000 0.982 354 D CA 1.571 55.530 54.000 -0.069 0.000 0.828 354 D CB 0.100 40.879 40.800 -0.035 0.000 0.967 354 D HN 0.344 nan 8.370 nan 0.000 0.464 355 T N 0.479 114.997 114.554 -0.059 0.000 2.708 355 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 355 T C 1.855 176.501 174.700 -0.091 0.000 1.037 355 T CA 1.084 63.154 62.100 -0.050 0.000 1.146 355 T CB -0.468 68.390 68.868 -0.017 0.000 0.865 355 T HN 0.116 nan 8.240 nan 0.000 0.435 356 L N 1.287 122.431 121.223 -0.131 0.000 2.013 356 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 356 L C 2.407 179.166 176.870 -0.184 0.000 1.073 356 L CA 2.005 56.731 54.840 -0.190 0.000 0.753 356 L CB -1.363 40.464 42.059 -0.386 0.000 0.890 356 L HN 0.195 nan 8.230 nan 0.000 0.432 357 T N -0.269 114.172 114.554 -0.189 0.000 2.674 357 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 357 T C 1.910 176.447 174.700 -0.272 0.000 1.039 357 T CA 1.592 63.575 62.100 -0.195 0.000 1.150 357 T CB -0.160 68.609 68.868 -0.165 0.000 0.864 357 T HN 0.214 nan 8.240 nan 0.000 0.427 358 K N 1.321 121.525 120.400 -0.325 0.000 2.057 358 K HA 0.182 4.501 4.320 -0.001 0.000 0.206 358 K C 2.596 178.798 176.600 -0.663 0.000 1.050 358 K CA 1.138 57.027 56.287 -0.664 0.000 0.935 358 K CB -0.900 31.322 32.500 -0.462 0.000 0.715 358 K HN 0.345 nan 8.250 nan 0.000 0.439 359 A N 1.243 123.915 122.820 -0.246 0.000 1.865 359 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 359 A C 2.530 180.063 177.584 -0.086 0.000 1.191 359 A CA 2.077 54.066 52.037 -0.080 0.000 0.623 359 A CB -0.885 18.094 19.000 -0.035 0.000 0.826 359 A HN 0.052 nan 8.150 nan 0.000 0.444 360 V N 0.016 119.860 119.914 -0.116 0.000 2.255 360 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 360 V C 2.535 178.579 176.094 -0.083 0.000 1.051 360 V CA 2.398 64.652 62.300 -0.077 0.000 1.018 360 V CB -0.852 30.924 31.823 -0.078 0.000 0.641 360 V HN 0.748 nan 8.190 nan 0.000 0.445 361 E N -0.132 119.950 120.200 -0.196 0.000 2.033 361 E HA -0.255 4.094 4.350 -0.001 0.000 0.199 361 E C 2.162 178.746 176.600 -0.028 0.000 1.011 361 E CA 2.126 58.409 56.400 -0.195 0.000 0.815 361 E CB -0.184 29.284 29.700 -0.387 0.000 0.755 361 E HN 0.551 nan 8.360 nan 0.000 0.451 362 F N 0.705 120.695 119.950 0.068 0.000 2.134 362 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 362 F C 2.366 178.312 175.800 0.243 0.000 1.097 362 F CA 0.789 58.877 58.000 0.146 0.000 1.264 362 F CB -0.920 38.153 39.000 0.121 0.000 1.001 362 F HN 0.071 nan 8.300 nan 0.000 0.479 363 L N -0.220 121.183 121.223 0.299 0.000 2.017 363 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 363 L C 2.406 179.478 176.870 0.338 0.000 1.073 363 L CA 1.477 56.481 54.840 0.272 0.000 0.745 363 L CB -0.736 41.357 42.059 0.058 0.000 0.894 363 L HN 0.136 nan 8.230 nan 0.000 0.432 364 E N -0.005 120.301 120.200 0.177 0.000 2.085 364 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 364 E C 1.714 178.374 176.600 0.100 0.000 0.994 364 E CA 1.328 57.791 56.400 0.105 0.000 0.801 364 E CB -0.101 29.619 29.700 0.033 0.000 0.743 364 E HN 0.437 nan 8.360 nan 0.000 0.453 365 D N -0.161 120.315 120.400 0.126 0.000 2.221 365 D HA -0.130 4.509 4.640 -0.001 0.000 0.204 365 D C 1.126 177.384 176.300 -0.071 0.000 0.982 365 D CA 1.189 55.211 54.000 0.036 0.000 0.857 365 D CB -0.151 40.685 40.800 0.059 0.000 0.934 365 D HN 0.326 nan 8.370 nan 0.000 0.475 366 H N -1.557 117.584 119.070 0.117 0.000 2.551 366 H HA 0.355 4.911 4.556 -0.001 0.000 0.271 366 H C 1.298 176.551 175.328 -0.125 0.000 0.984 366 H CA 0.533 56.617 56.048 0.061 0.000 1.164 366 H CB 0.649 30.541 29.762 0.217 0.000 1.437 366 H HN 0.119 nan 8.280 nan 0.000 0.550 367 G N -0.147 108.639 108.800 -0.023 0.000 2.132 367 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.228 367 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.228 367 G C -0.558 174.186 174.900 -0.260 0.000 1.000 367 G CA -0.448 44.563 45.100 -0.149 0.000 0.693 367 G HN 0.314 nan 8.290 nan 0.000 0.515 368 Y N -0.061 120.211 120.300 -0.047 0.000 2.299 368 Y HA 0.626 5.175 4.550 -0.001 0.000 0.326 368 Y C 1.389 177.132 175.900 -0.262 0.000 1.164 368 Y CA -0.663 57.353 58.100 -0.140 0.000 1.234 368 Y CB 0.810 39.224 38.460 -0.077 0.000 1.219 368 Y HN 0.180 nan 8.280 nan 0.000 0.497 369 M N 3.104 122.485 119.600 -0.365 0.000 2.239 369 M HA 0.248 4.728 4.480 -0.001 0.000 0.348 369 M C -1.055 174.869 176.300 -0.627 0.000 1.239 369 M CA 0.128 55.050 55.300 -0.631 0.000 1.114 369 M CB 0.309 32.209 32.600 -1.167 0.000 1.641 369 M HN 0.309 nan 8.290 nan 0.000 0.453 370 V N 3.281 122.996 119.914 -0.333 0.000 2.525 370 V HA 0.328 4.448 4.120 -0.001 0.000 0.299 370 V C -0.428 175.679 176.094 0.022 0.000 1.034 370 V CA -0.788 61.450 62.300 -0.102 0.000 0.863 370 V CB 1.824 33.633 31.823 -0.024 0.000 0.999 370 V HN 0.800 nan 8.190 nan 0.000 0.423 371 E N 3.804 124.125 120.200 0.203 0.000 2.166 371 E HA 0.654 5.003 4.350 -0.001 0.000 0.275 371 E C -1.692 175.011 176.600 0.172 0.000 0.941 371 E CA -0.513 56.024 56.400 0.227 0.000 0.784 371 E CB 2.142 32.054 29.700 0.353 0.000 1.115 371 E HN 0.467 nan 8.360 nan 0.000 0.399 372 V N 3.066 123.062 119.914 0.137 0.000 2.384 372 V HA 0.579 4.699 4.120 -0.001 0.000 0.287 372 V C -0.298 175.881 176.094 0.142 0.000 1.020 372 V CA -0.667 61.723 62.300 0.149 0.000 0.850 372 V CB 1.172 33.085 31.823 0.150 0.000 0.987 372 V HN 0.752 nan 8.190 nan 0.000 0.436 373 A N 3.846 126.742 122.820 0.127 0.000 2.273 373 A HA 0.533 4.853 4.320 -0.001 0.000 0.315 373 A C -0.263 177.328 177.584 0.012 0.000 1.256 373 A CA -0.366 51.712 52.037 0.069 0.000 0.851 373 A CB 0.896 19.925 19.000 0.048 0.000 1.172 373 A HN 0.932 nan 8.150 nan 0.000 0.508 374 C N 4.533 123.792 119.300 -0.069 0.000 2.256 374 C HA 0.569 5.028 4.460 -0.001 0.000 0.333 374 C C 0.013 174.875 174.990 -0.214 0.000 1.183 374 C CA -0.174 58.649 59.018 -0.325 0.000 1.692 374 C CB -1.473 25.986 27.740 -0.469 0.000 2.274 374 C HN 0.618 nan 8.230 nan 0.000 0.509 375 V N 8.592 128.393 119.914 -0.188 0.000 2.383 375 V HA 0.373 4.493 4.120 -0.001 0.000 0.275 375 V C 0.136 176.170 176.094 -0.101 0.000 1.036 375 V CA -0.221 62.016 62.300 -0.105 0.000 0.889 375 V CB 1.023 32.815 31.823 -0.052 0.000 0.985 375 V HN 0.811 nan 8.190 nan 0.000 0.459 376 N N 3.536 122.189 118.700 -0.079 0.000 2.417 376 N HA 0.511 5.251 4.740 -0.001 0.000 0.274 376 N C -1.102 174.381 175.510 -0.044 0.000 0.987 376 N CA -0.213 52.802 53.050 -0.059 0.000 0.912 376 N CB 2.381 40.827 38.487 -0.068 0.000 1.177 376 N HN 0.393 nan 8.380 nan 0.000 0.490 377 V N 1.466 121.361 119.914 -0.031 0.000 2.448 377 V HA 0.679 4.799 4.120 -0.001 0.000 0.295 377 V C -0.105 175.883 176.094 -0.177 0.000 1.025 377 V CA -0.834 61.418 62.300 -0.081 0.000 0.859 377 V CB 1.383 33.179 31.823 -0.045 0.000 0.988 377 V HN 0.715 nan 8.190 nan 0.000 0.431 378 A N 5.504 128.257 122.820 -0.112 0.000 2.343 378 A HA 0.928 5.247 4.320 -0.001 0.000 0.316 378 A C -0.475 177.153 177.584 0.072 0.000 1.104 378 A CA -0.756 51.253 52.037 -0.047 0.000 0.768 378 A CB 1.247 20.260 19.000 0.022 0.000 1.213 378 A HN 0.913 nan 8.150 nan 0.000 0.456 379 K N 0.532 120.938 120.400 0.010 0.000 2.502 379 K HA 0.714 5.034 4.320 -0.001 0.000 0.257 379 K C -0.260 176.282 176.600 -0.097 0.000 0.938 379 K CA -0.577 55.717 56.287 0.013 0.000 0.819 379 K CB 1.594 34.066 32.500 -0.048 0.000 1.333 379 K HN 0.626 nan 8.250 nan 0.000 0.434 380 T N -0.722 113.669 114.554 -0.271 0.000 2.788 380 T HA 0.307 4.657 4.350 -0.001 0.000 0.280 380 T C 0.188 174.804 174.700 -0.141 0.000 0.984 380 T CA -0.753 61.161 62.100 -0.309 0.000 0.972 380 T CB 0.726 69.312 68.868 -0.469 0.000 1.039 380 T HN 0.378 nan 8.240 nan 0.000 0.530 381 K N -0.145 120.194 120.400 -0.103 0.000 2.127 381 K HA 0.427 4.747 4.320 -0.001 0.000 0.240 381 K C 1.715 178.282 176.600 -0.056 0.000 1.024 381 K CA -0.197 56.059 56.287 -0.050 0.000 0.918 381 K CB 0.492 32.980 32.500 -0.020 0.000 1.108 381 K HN 0.861 nan 8.250 nan 0.000 0.485 382 G N 0.424 109.207 108.800 -0.030 0.000 2.448 382 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.218 382 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.218 382 G C 0.669 175.553 174.900 -0.025 0.000 1.135 382 G CA 0.283 45.368 45.100 -0.026 0.000 0.784 382 G HN 0.327 nan 8.290 nan 0.000 0.543 383 L N 0.502 121.713 121.223 -0.019 0.000 2.467 383 L HA 0.191 4.531 4.340 -0.001 0.000 0.270 383 L C 1.848 178.707 176.870 -0.017 0.000 1.205 383 L CA -0.318 54.515 54.840 -0.012 0.000 0.828 383 L CB 0.660 42.718 42.059 -0.001 0.000 1.101 383 L HN -0.042 nan 8.230 nan 0.000 0.479 384 T N -0.871 113.677 114.554 -0.009 0.000 2.894 384 T HA -0.073 4.276 4.350 -0.001 0.000 0.258 384 T C 0.666 175.366 174.700 -0.001 0.000 1.043 384 T CA 0.598 62.690 62.100 -0.012 0.000 1.141 384 T CB -0.063 68.801 68.868 -0.007 0.000 0.873 384 T HN 0.549 nan 8.240 nan 0.000 0.449 385 E N 0.458 120.672 120.200 0.023 0.000 2.338 385 E HA 0.123 4.473 4.350 -0.001 0.000 0.272 385 E C -1.048 175.627 176.600 0.125 0.000 1.029 385 E CA -0.510 55.926 56.400 0.060 0.000 0.872 385 E CB 0.111 29.847 29.700 0.059 0.000 1.015 385 E HN 0.328 nan 8.360 nan 0.000 0.417 386 Y N 2.669 122.950 120.300 -0.031 0.000 2.987 386 Y HA -0.271 4.278 4.550 -0.001 0.000 0.177 386 Y C -0.816 175.048 175.900 -0.060 0.000 1.560 386 Y CA 0.619 58.699 58.100 -0.034 0.000 0.893 386 Y CB -0.543 37.904 38.460 -0.022 0.000 1.372 386 Y HN 0.501 nan 8.280 nan 0.000 0.397 387 K N 4.473 124.774 120.400 -0.164 0.000 2.127 387 K HA 0.204 4.523 4.320 -0.001 0.000 0.261 387 K C 0.379 176.777 176.600 -0.336 0.000 1.129 387 K CA -0.129 56.027 56.287 -0.218 0.000 0.993 387 K CB 0.294 32.653 32.500 -0.235 0.000 1.410 387 K HN 0.473 nan 8.250 nan 0.000 0.380 388 M N 2.950 122.404 119.600 -0.244 0.000 2.188 388 M HA 0.259 4.739 4.480 -0.001 0.000 0.357 388 M C -0.920 175.278 176.300 -0.169 0.000 1.204 388 M CA -0.557 54.633 55.300 -0.185 0.000 1.095 388 M CB 0.518 33.118 32.600 -0.000 0.000 1.604 388 M HN 0.234 nan 8.290 nan 0.000 0.464 389 F N 3.817 123.733 119.950 -0.058 0.000 2.506 389 F HA 0.180 4.707 4.527 -0.001 0.000 0.371 389 F C 0.242 176.022 175.800 -0.034 0.000 1.078 389 F CA 0.273 58.243 58.000 -0.050 0.000 1.195 389 F CB 0.386 39.351 39.000 -0.059 0.000 1.099 389 F HN 0.512 nan 8.300 nan 0.000 0.548 390 E N 2.056 122.319 120.200 0.106 0.000 2.145 390 E HA 0.327 4.676 4.350 -0.001 0.000 0.270 390 E C -0.791 175.820 176.600 0.018 0.000 0.906 390 E CA -0.729 55.712 56.400 0.068 0.000 0.761 390 E CB 1.499 31.233 29.700 0.057 0.000 1.116 390 E HN 0.405 nan 8.360 nan 0.000 0.408 391 S N 1.920 117.638 115.700 0.031 0.000 2.545 391 S HA 0.165 4.635 4.470 -0.001 0.000 0.275 391 S C -0.261 174.379 174.600 0.067 0.000 1.299 391 S CA -0.520 57.678 58.200 -0.003 0.000 1.048 391 S CB 0.294 63.508 63.200 0.022 0.000 0.938 391 S HN 0.394 nan 8.310 nan 0.000 0.496 392 H N 1.578 120.664 119.070 0.027 0.000 2.607 392 H HA 0.190 4.746 4.556 -0.001 0.000 0.367 392 H C 0.243 175.576 175.328 0.008 0.000 1.181 392 H CA -0.905 55.153 56.048 0.015 0.000 1.402 392 H CB 0.525 30.291 29.762 0.007 0.000 1.474 392 H HN 0.456 nan 8.280 nan 0.000 0.596 393 N N 2.415 121.200 118.700 0.142 0.000 2.441 393 N HA 0.043 4.783 4.740 -0.001 0.000 0.251 393 N C -2.319 173.223 175.510 0.053 0.000 1.242 393 N CA -1.174 51.923 53.050 0.078 0.000 0.898 393 N CB 0.064 38.589 38.487 0.063 0.000 1.100 393 N HN 0.406 nan 8.380 nan 0.000 0.443 394 P HA 0.089 nan 4.420 nan 0.000 0.269 394 P C -0.666 176.588 177.300 -0.075 0.000 1.209 394 P CA -0.090 62.961 63.100 -0.082 0.000 0.776 394 P CB 0.623 32.232 31.700 -0.152 0.000 0.876 395 V N 3.630 123.465 119.914 -0.133 0.000 2.487 395 V HA 0.270 4.389 4.120 -0.001 0.000 0.298 395 V C -0.747 175.252 176.094 -0.157 0.000 1.028 395 V CA -0.545 61.723 62.300 -0.054 0.000 0.860 395 V CB 1.095 32.921 31.823 0.005 0.000 0.991 395 V HN 0.380 nan 8.190 nan 0.000 0.427 396 Y N 4.758 125.082 120.300 0.040 0.000 2.454 396 Y HA 0.530 5.080 4.550 -0.000 0.000 0.345 396 Y C 0.375 176.307 175.900 0.054 0.000 0.970 396 Y CA -0.360 57.763 58.100 0.039 0.000 1.204 396 Y CB 0.956 39.432 38.460 0.027 0.000 1.122 396 Y HN 0.468 nan 8.280 nan 0.000 0.514 397 I N 5.801 126.464 120.570 0.156 0.000 2.312 397 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 397 I C -0.399 175.810 176.117 0.153 0.000 1.031 397 I CA -0.199 61.188 61.300 0.146 0.000 1.293 397 I CB 0.575 38.634 38.000 0.098 0.000 1.403 397 I HN 0.447 nan 8.210 nan 0.000 0.484 398 I N 6.194 126.855 120.570 0.152 0.000 2.355 398 I HA 0.293 4.462 4.170 -0.001 0.000 0.288 398 I C -0.197 176.005 176.117 0.142 0.000 0.999 398 I CA -0.147 61.233 61.300 0.133 0.000 1.163 398 I CB 1.551 39.605 38.000 0.090 0.000 1.316 398 I HN 0.484 nan 8.210 nan 0.000 0.454 399 T N 5.399 120.066 114.554 0.188 0.000 2.807 399 T HA 0.749 5.099 4.350 -0.001 0.000 0.279 399 T C -0.360 174.563 174.700 0.371 0.000 0.993 399 T CA -0.629 61.620 62.100 0.247 0.000 0.970 399 T CB 1.723 70.729 68.868 0.230 0.000 0.950 399 T HN 0.644 nan 8.240 nan 0.000 0.441 400 A N 3.281 126.292 122.820 0.317 0.000 2.393 400 A HA 0.910 5.229 4.320 -0.001 0.000 0.306 400 A C -1.459 176.397 177.584 0.453 0.000 1.050 400 A CA -1.049 51.127 52.037 0.231 0.000 0.724 400 A CB 1.169 20.081 19.000 -0.147 0.000 1.248 400 A HN 1.000 nan 8.150 nan 0.000 0.424 401 W N 0.912 122.345 121.300 0.221 0.000 3.066 401 W HA 0.681 5.341 4.660 -0.000 0.000 0.330 401 W C -1.388 175.314 176.519 0.305 0.000 1.253 401 W CA -0.843 56.670 57.345 0.279 0.000 1.187 401 W CB 1.068 30.605 29.460 0.128 0.000 1.434 401 W HN 0.511 nan 8.180 nan 0.000 0.572 402 K N 3.174 123.715 120.400 0.236 0.000 2.253 402 K HA 0.512 4.832 4.320 -0.001 0.000 0.277 402 K C -0.001 176.628 176.600 0.048 0.000 1.053 402 K CA -0.166 56.098 56.287 -0.038 0.000 0.892 402 K CB 1.326 33.755 32.500 -0.118 0.000 1.102 402 K HN 0.686 nan 8.250 nan 0.000 0.469 403 S N 0.000 115.656 115.700 -0.074 0.000 2.498 403 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 403 S CA 0.000 58.228 58.200 0.046 0.000 1.107 403 S CB 0.000 63.227 63.200 0.045 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517