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 3mc8_1_A DATA FIRST_RESID 217 DATA SEQUENCE TEPRVLVSEV LVRPQSGQLT PELETQVYNV IRTQPGRTTT RSQLQEDINA DATA SEQUENCE IFGTGFFSNV QASPEDTPLG VRVSFIVQPN PVLSKVEIQA NPGTNVPSVL DATA SEQUENCE PQATADEIFR AQYGKILNLR DLQEGIKELT KRYQDQGYVL ANVVGAPQVS DATA SEQUENCE ENGVVTLQVA EGVVENISVR FRNKEGQDVN EQGQPIRGRT QDYIITREVE DATA SEQUENCE LKPGQVFNRN TVQKDLQRVF GTGLFEDVNV SLDPGTDPTK VNVVVNVVER DATA SEQUENCE SLEHHHH 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 217 T HA 0.000 nan 4.350 nan 0.000 0.228 217 T C 0.000 174.702 174.700 0.004 0.000 1.109 217 T CA 0.000 62.102 62.100 0.004 0.000 1.349 217 T CB 0.000 68.870 68.868 0.004 0.000 0.612 218 E N 3.882 124.085 120.200 0.005 0.000 2.312 218 E HA 0.797 5.157 4.350 0.016 0.000 0.267 218 E C -2.624 173.978 176.600 0.004 0.000 0.894 218 E CA -2.171 54.232 56.400 0.004 0.000 0.773 218 E CB 1.335 31.038 29.700 0.006 0.000 1.241 218 E HN 0.284 nan 8.360 nan 0.000 0.432 219 P HA 0.111 nan 4.420 nan 0.000 0.271 219 P C -1.004 176.298 177.300 0.002 0.000 1.216 219 P CA -0.189 62.912 63.100 0.001 0.000 0.771 219 P CB 0.712 32.411 31.700 -0.001 0.000 0.864 220 R N 1.484 121.985 120.500 0.002 0.000 2.589 220 R HA 0.663 5.013 4.340 0.016 0.000 0.293 220 R C -1.603 174.698 176.300 0.001 0.000 0.963 220 R CA -0.807 55.295 56.100 0.003 0.000 0.905 220 R CB 1.338 31.642 30.300 0.005 0.000 1.144 220 R HN 0.306 nan 8.270 nan 0.000 0.459 221 V N 4.501 124.415 119.914 0.001 0.000 2.971 221 V HA 0.343 4.473 4.120 0.016 0.000 0.309 221 V C -1.061 175.033 176.094 -0.001 0.000 1.130 221 V CA -1.000 61.298 62.300 -0.003 0.000 0.964 221 V CB 2.123 33.941 31.823 -0.008 0.000 1.029 221 V HN 0.701 nan 8.190 nan 0.000 0.427 222 L N 4.195 125.417 121.223 -0.001 0.000 2.350 222 L HA 0.605 4.955 4.340 0.016 0.000 0.275 222 L C -0.269 176.600 176.870 -0.001 0.000 1.099 222 L CA 0.369 55.210 54.840 0.002 0.000 0.808 222 L CB 1.584 43.645 42.059 0.002 0.000 1.149 222 L HN 0.453 nan 8.230 nan 0.000 0.442 223 V N 4.604 124.521 119.914 0.004 0.000 2.509 223 V HA 0.287 4.417 4.120 0.016 0.000 0.284 223 V C 0.799 176.896 176.094 0.005 0.000 1.047 223 V CA 0.344 62.646 62.300 0.002 0.000 0.952 223 V CB 1.160 32.991 31.823 0.013 0.000 0.988 223 V HN 1.013 nan 8.190 nan 0.000 0.469 224 S N 3.057 118.757 115.700 -0.001 0.000 2.510 224 S HA 0.239 4.719 4.470 0.016 0.000 0.230 224 S C 0.449 175.054 174.600 0.008 0.000 1.066 224 S CA 0.329 58.529 58.200 0.001 0.000 0.941 224 S CB 0.216 63.412 63.200 -0.008 0.000 0.829 224 S HN 0.849 nan 8.310 nan 0.000 0.530 225 E N -0.261 119.943 120.200 0.007 0.000 2.390 225 E HA 0.525 4.885 4.350 0.016 0.000 0.280 225 E C -2.105 174.509 176.600 0.023 0.000 0.992 225 E CA -0.629 55.783 56.400 0.020 0.000 0.790 225 E CB 2.256 31.962 29.700 0.009 0.000 1.248 225 E HN 0.114 nan 8.360 nan 0.000 0.447 226 V N 3.755 123.711 119.914 0.070 0.000 2.588 226 V HA 0.542 4.672 4.120 0.016 0.000 0.304 226 V C -0.642 175.531 176.094 0.131 0.000 1.042 226 V CA -0.611 61.741 62.300 0.087 0.000 0.877 226 V CB 1.454 33.388 31.823 0.185 0.000 0.996 226 V HN 0.527 nan 8.190 nan 0.000 0.425 227 L N 4.488 125.743 121.223 0.053 0.000 2.371 227 L HA 0.826 5.176 4.340 0.016 0.000 0.262 227 L C -1.014 175.872 176.870 0.025 0.000 1.006 227 L CA -0.976 53.910 54.840 0.077 0.000 0.818 227 L CB 2.462 44.537 42.059 0.027 0.000 1.354 227 L HN 0.345 nan 8.230 nan 0.000 0.415 228 V N 1.625 121.562 119.914 0.038 0.000 2.483 228 V HA 0.579 4.709 4.120 0.016 0.000 0.297 228 V C -0.367 175.730 176.094 0.005 0.000 1.027 228 V CA -0.590 61.697 62.300 -0.021 0.000 0.855 228 V CB 1.665 33.405 31.823 -0.139 0.000 0.995 228 V HN 0.689 nan 8.190 nan 0.000 0.424 229 R N 4.395 124.885 120.500 -0.016 0.000 2.807 229 R HA 0.625 4.975 4.340 0.016 0.000 0.276 229 R C -2.861 173.430 176.300 -0.015 0.000 0.979 229 R CA -2.009 54.087 56.100 -0.007 0.000 0.928 229 R CB 2.670 32.961 30.300 -0.015 0.000 1.191 229 R HN 0.385 nan 8.270 nan 0.000 0.471 230 P HA 0.017 nan 4.420 nan 0.000 0.275 230 P C -0.379 176.925 177.300 0.006 0.000 1.228 230 P CA -0.128 62.982 63.100 0.016 0.000 0.786 230 P CB 0.898 32.615 31.700 0.030 0.000 0.927 231 Q N 1.709 121.515 119.800 0.011 0.000 2.123 231 Q HA -0.040 4.310 4.340 0.016 0.000 0.199 231 Q C -0.085 175.924 176.000 0.016 0.000 0.966 231 Q CA 1.083 56.891 55.803 0.008 0.000 0.845 231 Q CB 0.180 28.927 28.738 0.016 0.000 0.907 231 Q HN 0.625 nan 8.270 nan 0.000 0.439 232 S N -2.223 113.492 115.700 0.025 0.000 2.535 232 S HA 0.667 5.147 4.470 0.016 0.000 0.272 232 S C -0.100 174.518 174.600 0.030 0.000 1.149 232 S CA -0.471 57.744 58.200 0.025 0.000 0.888 232 S CB 1.761 64.977 63.200 0.026 0.000 1.110 232 S HN 0.640 nan 8.310 nan 0.000 0.463 233 G N 1.873 110.688 108.800 0.024 0.000 2.527 233 G HA2 -0.035 3.935 3.960 0.016 0.000 0.227 233 G HA3 -0.035 3.935 3.960 0.016 0.000 0.227 233 G C -0.851 174.065 174.900 0.025 0.000 1.291 233 G CA 0.021 45.136 45.100 0.025 0.000 0.904 233 G HN 1.015 nan 8.290 nan 0.000 0.577 234 Q N -1.471 118.345 119.800 0.028 0.000 2.416 234 Q HA 0.782 5.131 4.340 0.016 0.000 0.279 234 Q C -1.104 174.917 176.000 0.036 0.000 1.101 234 Q CA -0.878 54.941 55.803 0.027 0.000 0.830 234 Q CB 2.285 31.035 28.738 0.021 0.000 1.402 234 Q HN 0.777 nan 8.270 nan 0.000 0.445 235 L N 1.334 122.578 121.223 0.036 0.000 2.342 235 L HA 0.404 4.753 4.340 0.016 0.000 0.276 235 L C -0.552 176.337 176.870 0.031 0.000 0.997 235 L CA -0.248 54.620 54.840 0.047 0.000 0.838 235 L CB 1.660 43.754 42.059 0.058 0.000 1.224 235 L HN 0.778 nan 8.230 nan 0.000 0.416 236 T N 2.548 117.111 114.554 0.014 0.000 2.939 236 T HA 0.125 4.485 4.350 0.016 0.000 0.319 236 T C -1.715 172.986 174.700 0.001 0.000 1.082 236 T CA -0.760 61.337 62.100 -0.004 0.000 1.133 236 T CB 0.482 69.330 68.868 -0.034 0.000 1.019 236 T HN 0.513 nan 8.240 nan 0.000 0.548 237 P HA -0.138 nan 4.420 nan 0.000 0.218 237 P C 1.490 178.787 177.300 -0.005 0.000 1.146 237 P CA 1.064 64.169 63.100 0.007 0.000 0.813 237 P CB 0.077 31.776 31.700 -0.001 0.000 0.778 238 E N -0.247 119.928 120.200 -0.042 0.000 2.076 238 E HA -0.064 4.295 4.350 0.016 0.000 0.190 238 E C 2.213 178.742 176.600 -0.118 0.000 0.979 238 E CA 0.851 57.203 56.400 -0.081 0.000 0.807 238 E CB -1.246 28.383 29.700 -0.118 0.000 0.761 238 E HN 0.302 nan 8.360 nan 0.000 0.454 239 L N 0.986 122.130 121.223 -0.132 0.000 2.027 239 L HA -0.141 4.209 4.340 0.016 0.000 0.206 239 L C 2.838 179.752 176.870 0.074 0.000 1.074 239 L CA 1.601 56.384 54.840 -0.096 0.000 0.745 239 L CB -0.536 41.506 42.059 -0.028 0.000 0.898 239 L HN 0.165 nan 8.230 nan 0.000 0.433 240 E N 0.266 120.513 120.200 0.078 0.000 2.065 240 E HA -0.269 4.091 4.350 0.016 0.000 0.201 240 E C 1.908 178.625 176.600 0.194 0.000 1.016 240 E CA 2.514 58.991 56.400 0.129 0.000 0.818 240 E CB -0.017 29.770 29.700 0.144 0.000 0.749 240 E HN 0.406 nan 8.360 nan 0.000 0.453 241 T N 0.901 115.538 114.554 0.138 0.000 2.746 241 T HA -0.171 4.189 4.350 0.016 0.000 0.267 241 T C 1.785 176.558 174.700 0.122 0.000 1.039 241 T CA 1.182 63.367 62.100 0.141 0.000 1.142 241 T CB -0.221 68.679 68.868 0.054 0.000 0.866 241 T HN 0.165 nan 8.240 nan 0.000 0.444 242 Q N 0.755 120.597 119.800 0.070 0.000 2.045 242 Q HA -0.094 4.256 4.340 0.016 0.000 0.206 242 Q C 2.734 178.794 176.000 0.100 0.000 0.991 242 Q CA 1.201 57.060 55.803 0.094 0.000 0.851 242 Q CB -1.116 27.668 28.738 0.076 0.000 0.911 242 Q HN 0.438 nan 8.270 nan 0.000 0.418 243 V N 0.124 120.074 119.914 0.059 0.000 2.324 243 V HA -0.275 3.854 4.120 0.016 0.000 0.250 243 V C 2.036 178.016 176.094 -0.191 0.000 1.060 243 V CA 1.894 64.109 62.300 -0.142 0.000 1.042 243 V CB -0.819 30.817 31.823 -0.312 0.000 0.650 243 V HN 0.303 nan 8.190 nan 0.000 0.450 244 Y N 0.481 120.751 120.300 -0.050 0.000 2.439 244 Y HA -0.054 4.505 4.550 0.015 0.000 0.292 244 Y C 2.502 178.384 175.900 -0.031 0.000 1.130 244 Y CA 0.982 59.058 58.100 -0.041 0.000 1.254 244 Y CB -0.378 38.075 38.460 -0.012 0.000 1.000 244 Y HN 0.303 nan 8.280 nan 0.000 0.554 245 N N -0.226 118.546 118.700 0.120 0.000 2.120 245 N HA -0.132 4.617 4.740 0.016 0.000 0.188 245 N C 1.919 177.451 175.510 0.037 0.000 1.024 245 N CA 1.916 55.012 53.050 0.076 0.000 0.852 245 N CB -0.447 38.084 38.487 0.073 0.000 1.003 245 N HN 0.389 nan 8.380 nan 0.000 0.424 246 V N -0.424 119.490 119.914 -0.001 0.000 3.471 246 V HA 0.243 4.373 4.120 0.016 0.000 0.258 246 V C 1.202 177.247 176.094 -0.082 0.000 1.192 246 V CA -0.170 62.114 62.300 -0.026 0.000 1.116 246 V CB -0.700 31.112 31.823 -0.018 0.000 0.792 246 V HN 0.149 nan 8.190 nan 0.000 0.459 247 I N -0.900 119.583 120.570 -0.144 0.000 2.764 247 I HA 0.466 4.646 4.170 0.016 0.000 0.294 247 I C 1.125 177.212 176.117 -0.049 0.000 1.045 247 I CA -0.417 60.772 61.300 -0.186 0.000 1.340 247 I CB 0.995 38.759 38.000 -0.393 0.000 1.436 247 I HN -0.065 nan 8.210 nan 0.000 0.567 248 R N 1.172 121.664 120.500 -0.015 0.000 2.419 248 R HA 0.191 4.541 4.340 0.016 0.000 0.235 248 R C 0.030 176.368 176.300 0.063 0.000 0.899 248 R CA -0.096 56.023 56.100 0.030 0.000 1.048 248 R CB 0.628 30.943 30.300 0.024 0.000 1.182 248 R HN 0.726 nan 8.270 nan 0.000 0.544 249 T N 1.924 116.537 114.554 0.099 0.000 2.908 249 T HA 0.043 4.403 4.350 0.016 0.000 0.301 249 T C -0.205 174.575 174.700 0.132 0.000 1.019 249 T CA 0.799 62.981 62.100 0.138 0.000 1.152 249 T CB 0.735 69.752 68.868 0.247 0.000 0.966 249 T HN 0.102 nan 8.240 nan 0.000 0.540 250 Q N 2.749 122.608 119.800 0.098 0.000 2.320 250 Q HA 0.267 4.617 4.340 0.016 0.000 0.272 250 Q C -2.774 173.264 176.000 0.064 0.000 1.023 250 Q CA -2.174 53.683 55.803 0.089 0.000 0.855 250 Q CB 2.585 31.364 28.738 0.069 0.000 1.367 250 Q HN 0.301 nan 8.270 nan 0.000 0.406 251 P HA -0.055 nan 4.420 nan 0.000 0.260 251 P C 0.560 177.878 177.300 0.031 0.000 1.172 251 P CA 1.637 64.761 63.100 0.040 0.000 0.760 251 P CB 0.336 32.059 31.700 0.038 0.000 0.773 252 G N 2.199 111.012 108.800 0.023 0.000 2.213 252 G HA2 -0.188 3.782 3.960 0.016 0.000 0.236 252 G HA3 -0.188 3.782 3.960 0.016 0.000 0.236 252 G C 0.188 175.099 174.900 0.019 0.000 0.991 252 G CA -0.441 44.670 45.100 0.018 0.000 0.629 252 G HN 0.524 nan 8.290 nan 0.000 0.517 253 R N 1.295 121.809 120.500 0.024 0.000 2.664 253 R HA 0.628 4.978 4.340 0.016 0.000 0.286 253 R C 0.692 177.005 176.300 0.021 0.000 0.967 253 R CA 0.191 56.305 56.100 0.023 0.000 0.933 253 R CB 0.935 31.253 30.300 0.030 0.000 1.146 253 R HN 0.473 nan 8.270 nan 0.000 0.468 254 T N -1.647 112.917 114.554 0.017 0.000 2.860 254 T HA 0.288 4.648 4.350 0.016 0.000 0.299 254 T C 0.410 175.122 174.700 0.019 0.000 1.045 254 T CA -0.242 61.867 62.100 0.015 0.000 1.071 254 T CB 1.269 70.144 68.868 0.012 0.000 0.985 254 T HN 0.426 nan 8.240 nan 0.000 0.537 255 T N 0.387 114.951 114.554 0.016 0.000 2.864 255 T HA 0.726 5.086 4.350 0.016 0.000 0.299 255 T C -0.801 173.907 174.700 0.013 0.000 1.166 255 T CA -0.470 61.642 62.100 0.020 0.000 1.007 255 T CB 1.667 70.550 68.868 0.024 0.000 1.219 255 T HN 1.166 nan 8.240 nan 0.000 0.506 256 T N -0.311 114.253 114.554 0.016 0.000 2.887 256 T HA 0.481 4.841 4.350 0.016 0.000 0.292 256 T C 1.068 175.777 174.700 0.015 0.000 1.087 256 T CA -0.937 61.170 62.100 0.012 0.000 1.009 256 T CB 1.753 70.629 68.868 0.013 0.000 1.203 256 T HN 0.600 nan 8.240 nan 0.000 0.518 257 R N 0.454 120.961 120.500 0.011 0.000 2.083 257 R HA -0.119 4.230 4.340 0.016 0.000 0.237 257 R C 2.173 178.489 176.300 0.026 0.000 1.137 257 R CA 2.147 58.256 56.100 0.015 0.000 0.951 257 R CB -0.805 29.501 30.300 0.011 0.000 0.851 257 R HN 0.678 nan 8.270 nan 0.000 0.434 258 S N 0.878 116.593 115.700 0.024 0.000 2.365 258 S HA -0.221 4.258 4.470 0.016 0.000 0.225 258 S C 1.845 176.466 174.600 0.035 0.000 1.039 258 S CA 1.716 59.933 58.200 0.028 0.000 1.033 258 S CB -0.224 62.989 63.200 0.022 0.000 0.887 258 S HN 0.486 nan 8.310 nan 0.000 0.447 259 Q N 0.356 120.177 119.800 0.035 0.000 2.167 259 Q HA 0.041 4.391 4.340 0.016 0.000 0.202 259 Q C 2.133 178.171 176.000 0.064 0.000 0.970 259 Q CA 0.865 56.694 55.803 0.043 0.000 0.855 259 Q CB -0.296 28.466 28.738 0.040 0.000 0.911 259 Q HN 0.482 nan 8.270 nan 0.000 0.438 260 L N 0.240 121.506 121.223 0.071 0.000 2.093 260 L HA -0.189 4.161 4.340 0.016 0.000 0.208 260 L C 2.511 179.448 176.870 0.113 0.000 1.085 260 L CA 0.741 55.650 54.840 0.115 0.000 0.755 260 L CB -0.324 41.781 42.059 0.077 0.000 0.904 260 L HN 0.271 nan 8.230 nan 0.000 0.435 261 Q N 0.307 120.152 119.800 0.076 0.000 2.084 261 Q HA -0.222 4.128 4.340 0.016 0.000 0.202 261 Q C 2.035 178.076 176.000 0.070 0.000 0.978 261 Q CA 1.526 57.374 55.803 0.075 0.000 0.844 261 Q CB -0.081 28.692 28.738 0.059 0.000 0.898 261 Q HN 0.551 nan 8.270 nan 0.000 0.426 262 E N 0.257 120.490 120.200 0.054 0.000 2.118 262 E HA -0.178 4.182 4.350 0.016 0.000 0.195 262 E C 1.545 178.160 176.600 0.024 0.000 0.992 262 E CA 1.168 57.592 56.400 0.041 0.000 0.804 262 E CB 0.074 29.793 29.700 0.032 0.000 0.741 262 E HN 0.276 nan 8.360 nan 0.000 0.458 263 D N 0.240 120.649 120.400 0.016 0.000 2.123 263 D HA -0.071 4.579 4.640 0.016 0.000 0.200 263 D C 1.887 178.105 176.300 -0.136 0.000 0.976 263 D CA 0.622 54.576 54.000 -0.077 0.000 0.831 263 D CB -0.062 40.693 40.800 -0.075 0.000 0.974 263 D HN 0.139 nan 8.370 nan 0.000 0.469 264 I N 1.142 121.696 120.570 -0.027 0.000 2.208 264 I HA -0.302 3.878 4.170 0.016 0.000 0.245 264 I C 1.814 177.946 176.117 0.026 0.000 1.097 264 I CA 0.929 62.204 61.300 -0.041 0.000 1.363 264 I CB -0.224 37.815 38.000 0.066 0.000 1.051 264 I HN 0.001 nan 8.210 nan 0.000 0.413 265 N N 1.215 119.986 118.700 0.118 0.000 2.142 265 N HA -0.113 4.637 4.740 0.016 0.000 0.186 265 N C 1.913 177.504 175.510 0.135 0.000 1.023 265 N CA 1.533 54.700 53.050 0.195 0.000 0.852 265 N CB -0.534 38.028 38.487 0.125 0.000 0.998 265 N HN 0.344 nan 8.380 nan 0.000 0.424 266 A N 1.200 124.046 122.820 0.044 0.000 1.940 266 A HA -0.108 4.221 4.320 0.016 0.000 0.219 266 A C 2.311 179.909 177.584 0.022 0.000 1.176 266 A CA 1.035 53.084 52.037 0.020 0.000 0.631 266 A CB -0.699 18.284 19.000 -0.029 0.000 0.814 266 A HN 0.224 nan 8.150 nan 0.000 0.446 267 I N -2.152 118.382 120.570 -0.060 0.000 2.163 267 I HA -0.199 3.981 4.170 0.016 0.000 0.240 267 I C 2.245 178.428 176.117 0.111 0.000 1.081 267 I CA 1.180 62.420 61.300 -0.099 0.000 1.353 267 I CB -0.428 37.330 38.000 -0.403 0.000 1.054 267 I HN 0.273 nan 8.210 nan 0.000 0.407 268 F N 1.369 121.373 119.950 0.090 0.000 2.063 268 F HA -0.236 4.300 4.527 0.014 0.000 0.298 268 F C 2.562 178.428 175.800 0.111 0.000 1.109 268 F CA 1.772 59.853 58.000 0.134 0.000 1.212 268 F CB -1.503 37.538 39.000 0.068 0.000 0.973 268 F HN 0.067 nan 8.300 nan 0.000 0.480 269 G N -1.326 107.638 108.800 0.273 0.000 2.527 269 G HA2 -0.260 3.710 3.960 0.016 0.000 0.219 269 G HA3 -0.260 3.710 3.960 0.016 0.000 0.219 269 G C 1.567 176.529 174.900 0.103 0.000 1.117 269 G CA 1.425 46.613 45.100 0.146 0.000 0.759 269 G HN 0.469 nan 8.290 nan 0.000 0.556 270 T N -2.880 111.767 114.554 0.155 0.000 2.951 270 T HA 0.287 4.647 4.350 0.016 0.000 0.268 270 T C 2.128 176.777 174.700 -0.085 0.000 1.073 270 T CA 1.175 63.356 62.100 0.135 0.000 1.134 270 T CB -0.114 68.959 68.868 0.341 0.000 0.884 270 T HN 1.302 nan 8.240 nan 0.000 0.479 271 G N 0.568 109.328 108.800 -0.065 0.000 2.232 271 G HA2 -0.218 3.752 3.960 0.016 0.000 0.226 271 G HA3 -0.218 3.752 3.960 0.016 0.000 0.226 271 G C 0.555 175.233 174.900 -0.370 0.000 0.996 271 G CA 0.064 45.013 45.100 -0.251 0.000 0.626 271 G HN 0.542 nan 8.290 nan 0.000 0.509 272 F N 0.642 120.418 119.950 -0.290 0.000 2.811 272 F HA 0.534 5.067 4.527 0.010 0.000 0.301 272 F C 0.727 176.040 175.800 -0.811 0.000 1.151 272 F CA 0.015 57.644 58.000 -0.619 0.000 1.412 272 F CB 0.001 38.455 39.000 -0.909 0.000 1.113 272 F HN 0.074 nan 8.300 nan 0.000 0.579 273 F N -1.318 118.752 119.950 0.200 0.000 2.577 273 F HA 0.339 4.879 4.527 0.021 0.000 0.318 273 F C 1.104 177.038 175.800 0.224 0.000 1.065 273 F CA -1.019 57.068 58.000 0.146 0.000 0.929 273 F CB 1.484 40.487 39.000 0.006 0.000 1.237 273 F HN -0.284 nan 8.300 nan 0.000 0.468 274 S N 0.078 116.011 115.700 0.388 0.000 2.506 274 S HA 0.251 4.731 4.470 0.016 0.000 0.219 274 S C 0.091 174.955 174.600 0.440 0.000 1.031 274 S CA 0.186 58.591 58.200 0.342 0.000 0.911 274 S CB -0.026 63.291 63.200 0.196 0.000 0.812 274 S HN 0.606 nan 8.310 nan 0.000 0.497 275 N N -0.405 118.489 118.700 0.322 0.000 2.396 275 N HA 0.634 5.384 4.740 0.016 0.000 0.275 275 N C -2.144 173.277 175.510 -0.149 0.000 1.218 275 N CA -0.423 52.760 53.050 0.222 0.000 0.812 275 N CB 2.407 40.987 38.487 0.155 0.000 1.592 275 N HN 0.050 nan 8.380 nan 0.000 0.480 276 V N 1.760 121.485 119.914 -0.316 0.000 2.777 276 V HA 0.499 4.629 4.120 0.016 0.000 0.306 276 V C -0.877 175.109 176.094 -0.179 0.000 1.112 276 V CA -0.619 61.406 62.300 -0.458 0.000 0.917 276 V CB 1.934 33.178 31.823 -0.964 0.000 1.018 276 V HN 0.639 nan 8.190 nan 0.000 0.426 277 Q N 1.725 121.467 119.800 -0.097 0.000 2.456 277 Q HA 0.862 5.212 4.340 0.016 0.000 0.283 277 Q C -0.967 175.035 176.000 0.003 0.000 1.084 277 Q CA -0.774 55.015 55.803 -0.023 0.000 0.801 277 Q CB 2.975 31.697 28.738 -0.026 0.000 1.434 277 Q HN 0.953 nan 8.270 nan 0.000 0.419 278 A N 1.084 123.887 122.820 -0.029 0.000 2.311 278 A HA 0.607 4.937 4.320 0.016 0.000 0.306 278 A C -1.036 176.446 177.584 -0.172 0.000 1.189 278 A CA -0.436 51.497 52.037 -0.174 0.000 0.791 278 A CB 1.552 20.476 19.000 -0.128 0.000 1.172 278 A HN 0.381 nan 8.150 nan 0.000 0.481 279 S N 4.030 119.599 115.700 -0.219 0.000 2.498 279 S HA 0.730 5.210 4.470 0.016 0.000 0.324 279 S C -2.925 171.568 174.600 -0.177 0.000 1.071 279 S CA -1.408 56.700 58.200 -0.153 0.000 1.113 279 S CB 0.788 63.921 63.200 -0.113 0.000 0.976 279 S HN 0.533 nan 8.310 nan 0.000 0.462 280 P HA 0.406 nan 4.420 nan 0.000 0.298 280 P C -1.449 175.800 177.300 -0.084 0.000 1.314 280 P CA -0.525 62.500 63.100 -0.125 0.000 0.854 280 P CB 1.000 32.637 31.700 -0.106 0.000 1.019 281 E N 1.883 122.038 120.200 -0.074 0.000 2.224 281 E HA 0.290 4.650 4.350 0.016 0.000 0.265 281 E C -1.141 175.435 176.600 -0.041 0.000 0.878 281 E CA -0.796 55.573 56.400 -0.052 0.000 0.759 281 E CB 0.984 30.655 29.700 -0.048 0.000 1.164 281 E HN 0.238 nan 8.360 nan 0.000 0.414 282 D N 3.060 123.440 120.400 -0.032 0.000 2.443 282 D HA 0.116 4.765 4.640 0.016 0.000 0.239 282 D C -0.003 176.284 176.300 -0.021 0.000 1.136 282 D CA 0.829 54.814 54.000 -0.025 0.000 0.879 282 D CB 1.527 42.315 40.800 -0.020 0.000 1.195 282 D HN 0.652 nan 8.370 nan 0.000 0.443 283 T N -1.326 113.217 114.554 -0.018 0.000 2.816 283 T HA 0.403 4.763 4.350 0.016 0.000 0.299 283 T C -2.325 172.369 174.700 -0.011 0.000 1.230 283 T CA -1.409 60.683 62.100 -0.014 0.000 1.007 283 T CB 1.795 70.655 68.868 -0.014 0.000 1.289 283 T HN -0.119 nan 8.240 nan 0.000 0.508 284 P HA 0.155 nan 4.420 nan 0.000 0.220 284 P C 1.321 178.618 177.300 -0.005 0.000 1.148 284 P CA 0.715 63.811 63.100 -0.006 0.000 0.803 284 P CB 0.056 31.753 31.700 -0.005 0.000 0.782 285 L N -3.037 118.182 121.223 -0.005 0.000 2.529 285 L HA 0.309 4.659 4.340 0.016 0.000 0.223 285 L C 1.266 178.134 176.870 -0.004 0.000 1.113 285 L CA 0.370 55.207 54.840 -0.004 0.000 0.861 285 L CB -0.289 41.768 42.059 -0.003 0.000 1.012 285 L HN 0.118 nan 8.230 nan 0.000 0.461 286 G N -0.163 108.633 108.800 -0.007 0.000 2.332 286 G HA2 0.064 4.034 3.960 0.016 0.000 0.265 286 G HA3 0.064 4.034 3.960 0.016 0.000 0.265 286 G C -1.127 173.763 174.900 -0.016 0.000 1.329 286 G CA -0.254 44.841 45.100 -0.009 0.000 0.949 286 G HN -0.126 nan 8.290 nan 0.000 0.476 287 V N -1.172 118.730 119.914 -0.021 0.000 2.567 287 V HA 0.861 4.991 4.120 0.016 0.000 0.289 287 V C 0.336 176.405 176.094 -0.041 0.000 1.049 287 V CA -0.302 61.977 62.300 -0.034 0.000 0.969 287 V CB 1.250 33.047 31.823 -0.043 0.000 0.995 287 V HN 1.231 nan 8.190 nan 0.000 0.471 288 R N 3.038 123.508 120.500 -0.051 0.000 2.265 288 R HA 0.751 5.101 4.340 0.016 0.000 0.328 288 R C -1.543 174.693 176.300 -0.107 0.000 0.969 288 R CA -0.622 55.443 56.100 -0.059 0.000 0.832 288 R CB 1.578 31.853 30.300 -0.042 0.000 1.139 288 R HN 0.547 nan 8.270 nan 0.000 0.457 289 V N 3.592 123.416 119.914 -0.150 0.000 2.370 289 V HA 0.265 4.395 4.120 0.016 0.000 0.279 289 V C -0.233 175.633 176.094 -0.380 0.000 1.029 289 V CA -0.498 61.624 62.300 -0.296 0.000 0.870 289 V CB 1.568 33.167 31.823 -0.374 0.000 0.984 289 V HN 0.875 nan 8.190 nan 0.000 0.451 290 S N 5.419 120.888 115.700 -0.384 0.000 2.433 290 S HA 0.620 5.100 4.470 0.016 0.000 0.310 290 S C -0.590 173.733 174.600 -0.461 0.000 1.097 290 S CA -0.328 57.679 58.200 -0.321 0.000 1.103 290 S CB 0.449 63.546 63.200 -0.172 0.000 0.992 290 S HN 0.446 nan 8.310 nan 0.000 0.469 291 F N 3.031 122.890 119.950 -0.151 0.000 2.421 291 F HA 0.424 4.961 4.527 0.016 0.000 0.358 291 F C 0.355 176.036 175.800 -0.197 0.000 1.115 291 F CA -0.720 57.161 58.000 -0.199 0.000 1.160 291 F CB 0.247 39.084 39.000 -0.272 0.000 1.123 291 F HN 0.369 nan 8.300 nan 0.000 0.508 292 I N 5.348 125.897 120.570 -0.034 0.000 2.328 292 I HA 0.360 4.540 4.170 0.016 0.000 0.287 292 I C -0.599 175.448 176.117 -0.117 0.000 1.012 292 I CA -0.880 60.380 61.300 -0.067 0.000 1.195 292 I CB 0.957 38.923 38.000 -0.056 0.000 1.350 292 I HN 0.331 nan 8.210 nan 0.000 0.464 293 V N 3.165 122.983 119.914 -0.160 0.000 2.628 293 V HA 0.608 4.738 4.120 0.016 0.000 0.306 293 V C -0.629 175.436 176.094 -0.049 0.000 1.045 293 V CA -0.756 61.388 62.300 -0.260 0.000 0.905 293 V CB 1.770 33.207 31.823 -0.643 0.000 0.997 293 V HN 0.724 nan 8.190 nan 0.000 0.436 294 Q N 5.373 125.206 119.800 0.056 0.000 2.400 294 Q HA 0.610 4.960 4.340 0.016 0.000 0.255 294 Q C -2.790 173.398 176.000 0.313 0.000 1.008 294 Q CA -1.888 54.011 55.803 0.159 0.000 0.841 294 Q CB 1.874 30.683 28.738 0.118 0.000 1.220 294 Q HN 0.669 nan 8.270 nan 0.000 0.474 295 P HA 0.087 nan 4.420 nan 0.000 0.272 295 P C -0.684 176.691 177.300 0.124 0.000 1.230 295 P CA -0.286 62.949 63.100 0.225 0.000 0.788 295 P CB 0.636 32.410 31.700 0.123 0.000 0.949 296 N N 2.041 120.782 118.700 0.067 0.000 2.453 296 N HA 0.149 4.899 4.740 0.016 0.000 0.253 296 N C -2.089 173.451 175.510 0.049 0.000 1.252 296 N CA -0.895 52.190 53.050 0.059 0.000 0.917 296 N CB -0.743 37.764 38.487 0.033 0.000 1.117 296 N HN 0.301 nan 8.380 nan 0.000 0.442 297 P HA 0.027 nan 4.420 nan 0.000 0.274 297 P C -0.182 177.140 177.300 0.035 0.000 1.260 297 P CA -0.552 62.568 63.100 0.034 0.000 0.793 297 P CB 0.389 32.104 31.700 0.024 0.000 1.048 298 V N -0.750 119.183 119.914 0.032 0.000 2.775 298 V HA 0.238 4.367 4.120 0.016 0.000 0.299 298 V C -0.071 176.044 176.094 0.035 0.000 1.062 298 V CA -0.749 61.576 62.300 0.041 0.000 1.063 298 V CB 0.391 32.236 31.823 0.037 0.000 0.994 298 V HN 0.274 nan 8.190 nan 0.000 0.483 299 L N 5.437 126.697 121.223 0.062 0.000 2.407 299 L HA 0.347 4.697 4.340 0.016 0.000 0.282 299 L C 1.369 178.246 176.870 0.012 0.000 1.110 299 L CA 0.989 55.875 54.840 0.076 0.000 0.863 299 L CB 0.284 42.450 42.059 0.179 0.000 1.207 299 L HN 1.030 nan 8.230 nan 0.000 0.454 300 S N 4.013 119.663 115.700 -0.084 0.000 2.336 300 S HA -0.012 4.468 4.470 0.016 0.000 0.214 300 S C 0.304 174.582 174.600 -0.537 0.000 1.032 300 S CA 0.986 59.055 58.200 -0.218 0.000 1.001 300 S CB -0.270 62.841 63.200 -0.147 0.000 0.953 300 S HN 0.704 nan 8.310 nan 0.000 0.430 301 K N -0.089 120.091 120.400 -0.367 0.000 2.536 301 K HA 0.643 4.973 4.320 0.016 0.000 0.269 301 K C -1.850 174.764 176.600 0.024 0.000 0.965 301 K CA -0.948 55.119 56.287 -0.365 0.000 0.860 301 K CB 1.808 34.119 32.500 -0.314 0.000 1.423 301 K HN -0.041 nan 8.250 nan 0.000 0.438 302 V N 1.667 121.720 119.914 0.232 0.000 2.406 302 V HA 0.228 4.358 4.120 0.016 0.000 0.272 302 V C -0.286 175.829 176.094 0.035 0.000 1.043 302 V CA -0.323 61.986 62.300 0.014 0.000 0.915 302 V CB 0.850 32.527 31.823 -0.244 0.000 0.988 302 V HN 0.777 nan 8.190 nan 0.000 0.466 303 E N 4.351 124.538 120.200 -0.021 0.000 2.166 303 E HA 0.550 4.909 4.350 0.016 0.000 0.275 303 E C -1.079 175.519 176.600 -0.004 0.000 0.941 303 E CA -0.628 55.773 56.400 0.002 0.000 0.784 303 E CB 1.589 31.283 29.700 -0.011 0.000 1.115 303 E HN 0.595 nan 8.360 nan 0.000 0.399 304 I N 3.452 124.039 120.570 0.029 0.000 2.359 304 I HA 0.162 4.342 4.170 0.016 0.000 0.294 304 I C -0.096 176.041 176.117 0.034 0.000 0.987 304 I CA -0.457 60.869 61.300 0.043 0.000 1.225 304 I CB 1.515 39.565 38.000 0.084 0.000 1.366 304 I HN 0.311 nan 8.210 nan 0.000 0.466 305 Q N 5.854 125.670 119.800 0.026 0.000 2.413 305 Q HA 0.517 4.867 4.340 0.016 0.000 0.258 305 Q C -1.048 174.965 176.000 0.022 0.000 1.037 305 Q CA -0.642 55.171 55.803 0.017 0.000 0.764 305 Q CB 1.945 30.686 28.738 0.004 0.000 1.217 305 Q HN 0.783 nan 8.270 nan 0.000 0.490 306 A N 4.190 127.027 122.820 0.028 0.000 2.328 306 A HA 0.397 4.727 4.320 0.016 0.000 0.284 306 A C 0.114 177.705 177.584 0.012 0.000 1.160 306 A CA -0.282 51.774 52.037 0.030 0.000 0.818 306 A CB 0.295 19.322 19.000 0.045 0.000 1.087 306 A HN 0.914 nan 8.150 nan 0.000 0.504 307 N N 0.645 119.346 118.700 0.001 0.000 2.614 307 N HA -0.111 4.639 4.740 0.016 0.000 0.276 307 N C -2.849 172.660 175.510 -0.001 0.000 1.119 307 N CA 0.959 54.008 53.050 -0.003 0.000 0.742 307 N CB -1.310 37.178 38.487 0.003 0.000 0.900 307 N HN 0.549 nan 8.380 nan 0.000 0.549 308 P HA 0.354 nan 4.420 nan 0.000 0.296 308 P C 0.107 177.404 177.300 -0.005 0.000 1.301 308 P CA -0.270 62.828 63.100 -0.004 0.000 0.862 308 P CB 1.398 33.095 31.700 -0.006 0.000 1.046 309 G N 1.491 110.289 108.800 -0.003 0.000 2.377 309 G HA2 0.595 4.565 3.960 0.016 0.000 0.316 309 G HA3 0.595 4.565 3.960 0.016 0.000 0.316 309 G C -0.401 174.500 174.900 0.001 0.000 1.115 309 G CA -0.321 44.779 45.100 -0.001 0.000 0.952 309 G HN 0.681 nan 8.290 nan 0.000 0.441 310 T N -0.797 113.759 114.554 0.003 0.000 2.802 310 T HA 0.292 4.652 4.350 0.016 0.000 0.311 310 T C 0.074 174.778 174.700 0.007 0.000 1.405 310 T CA -1.009 61.094 62.100 0.006 0.000 1.016 310 T CB 1.745 70.617 68.868 0.007 0.000 1.352 310 T HN 0.134 nan 8.240 nan 0.000 0.498 311 N N 0.267 118.972 118.700 0.008 0.000 2.370 311 N HA 0.162 4.912 4.740 0.016 0.000 0.198 311 N C 0.127 175.643 175.510 0.010 0.000 1.156 311 N CA -0.012 53.043 53.050 0.009 0.000 0.839 311 N CB 0.109 38.601 38.487 0.009 0.000 0.989 311 N HN 0.523 nan 8.380 nan 0.000 0.468 312 V N 3.820 123.740 119.914 0.011 0.000 2.387 312 V HA 0.182 4.312 4.120 0.016 0.000 0.260 312 V C -1.753 174.346 176.094 0.008 0.000 1.054 312 V CA -1.376 60.931 62.300 0.013 0.000 0.967 312 V CB 0.627 32.461 31.823 0.018 0.000 1.036 312 V HN 0.033 nan 8.190 nan 0.000 0.481 313 P HA 0.098 nan 4.420 nan 0.000 0.273 313 P C 0.205 177.503 177.300 -0.004 0.000 1.250 313 P CA -0.193 62.909 63.100 0.002 0.000 0.793 313 P CB 0.584 32.285 31.700 0.000 0.000 1.011 314 S N -0.544 115.154 115.700 -0.002 0.000 2.558 314 S HA 0.020 4.500 4.470 0.016 0.000 0.288 314 S C 1.162 175.729 174.600 -0.056 0.000 1.318 314 S CA -0.531 57.664 58.200 -0.008 0.000 1.056 314 S CB -0.319 62.882 63.200 0.002 0.000 0.853 314 S HN 0.188 nan 8.310 nan 0.000 0.505 315 V N 5.300 125.139 119.914 -0.126 0.000 3.636 315 V HA 0.234 4.364 4.120 0.016 0.000 0.279 315 V C 0.079 176.031 176.094 -0.236 0.000 1.263 315 V CA 0.216 62.378 62.300 -0.230 0.000 1.182 315 V CB -1.028 30.452 31.823 -0.571 0.000 0.955 315 V HN 0.562 nan 8.190 nan 0.000 0.443 316 L N 1.286 122.402 121.223 -0.178 0.000 2.401 316 L HA 0.674 5.024 4.340 0.016 0.000 0.266 316 L C -2.386 174.420 176.870 -0.107 0.000 0.991 316 L CA -2.032 52.689 54.840 -0.198 0.000 0.818 316 L CB 2.241 44.080 42.059 -0.366 0.000 1.321 316 L HN -0.050 nan 8.230 nan 0.000 0.413 317 P HA 0.083 nan 4.420 nan 0.000 0.269 317 P C -0.189 177.088 177.300 -0.038 0.000 1.215 317 P CA -0.152 62.919 63.100 -0.049 0.000 0.780 317 P CB 0.626 32.301 31.700 -0.043 0.000 0.898 318 Q N 1.798 121.589 119.800 -0.016 0.000 2.172 318 Q HA -0.048 4.301 4.340 0.016 0.000 0.200 318 Q C 1.824 177.833 176.000 0.016 0.000 0.964 318 Q CA 1.201 57.005 55.803 0.002 0.000 0.855 318 Q CB -0.567 28.175 28.738 0.008 0.000 0.918 318 Q HN 0.585 nan 8.270 nan 0.000 0.444 319 A N -0.284 122.542 122.820 0.009 0.000 2.259 319 A HA -0.112 4.218 4.320 0.016 0.000 0.212 319 A C 1.707 179.299 177.584 0.013 0.000 1.178 319 A CA 1.327 53.374 52.037 0.017 0.000 0.734 319 A CB -0.495 18.509 19.000 0.006 0.000 0.774 319 A HN 0.407 nan 8.150 nan 0.000 0.481 320 T N 0.090 114.647 114.554 0.003 0.000 2.770 320 T HA 0.057 4.416 4.350 0.016 0.000 0.258 320 T C 2.361 177.087 174.700 0.043 0.000 1.039 320 T CA 1.262 63.354 62.100 -0.013 0.000 1.143 320 T CB -0.494 68.338 68.868 -0.060 0.000 0.866 320 T HN 0.596 nan 8.240 nan 0.000 0.428 321 A N 2.691 125.581 122.820 0.116 0.000 1.859 321 A HA -0.243 4.087 4.320 0.016 0.000 0.217 321 A C 2.096 179.830 177.584 0.250 0.000 1.198 321 A CA 2.200 54.395 52.037 0.264 0.000 0.629 321 A CB -1.004 18.128 19.000 0.220 0.000 0.830 321 A HN 0.414 nan 8.150 nan 0.000 0.446 322 D N -0.534 119.975 120.400 0.182 0.000 2.117 322 D HA -0.131 4.518 4.640 0.016 0.000 0.197 322 D C 1.848 178.161 176.300 0.022 0.000 0.987 322 D CA 1.477 55.573 54.000 0.159 0.000 0.829 322 D CB -0.598 40.325 40.800 0.204 0.000 0.961 322 D HN 0.676 nan 8.370 nan 0.000 0.460 323 E N -0.151 120.051 120.200 0.002 0.000 2.130 323 E HA -0.155 4.204 4.350 0.016 0.000 0.196 323 E C 2.108 178.630 176.600 -0.131 0.000 0.998 323 E CA 0.703 57.070 56.400 -0.055 0.000 0.806 323 E CB 0.006 29.674 29.700 -0.054 0.000 0.738 323 E HN 0.326 nan 8.360 nan 0.000 0.459 324 I N -1.156 119.302 120.570 -0.187 0.000 2.628 324 I HA -0.107 4.072 4.170 0.016 0.000 0.255 324 I C 1.240 177.027 176.117 -0.550 0.000 1.119 324 I CA 0.435 61.484 61.300 -0.417 0.000 1.448 324 I CB 0.206 37.827 38.000 -0.632 0.000 1.133 324 I HN 0.037 nan 8.210 nan 0.000 0.438 325 F N 0.957 120.786 119.950 -0.202 0.000 2.619 325 F HA 0.067 4.600 4.527 0.009 0.000 0.293 325 F C 2.439 177.852 175.800 -0.645 0.000 1.119 325 F CA 0.172 57.985 58.000 -0.311 0.000 1.445 325 F CB -0.399 38.481 39.000 -0.199 0.000 1.119 325 F HN -0.050 nan 8.300 nan 0.000 0.573 326 R N 1.331 121.455 120.500 -0.627 0.000 2.103 326 R HA -0.185 4.165 4.340 0.016 0.000 0.242 326 R C 2.137 178.181 176.300 -0.427 0.000 1.142 326 R CA 1.634 57.194 56.100 -0.900 0.000 0.960 326 R CB -1.316 28.828 30.300 -0.260 0.000 0.858 326 R HN 0.131 nan 8.270 nan 0.000 0.439 327 A N 0.769 123.454 122.820 -0.225 0.000 2.139 327 A HA -0.194 4.136 4.320 0.016 0.000 0.221 327 A C 1.891 179.439 177.584 -0.060 0.000 1.159 327 A CA 1.622 53.599 52.037 -0.101 0.000 0.662 327 A CB -0.383 18.565 19.000 -0.087 0.000 0.796 327 A HN 0.628 nan 8.150 nan 0.000 0.463 328 Q N -1.774 117.966 119.800 -0.100 0.000 2.408 328 Q HA 0.071 4.420 4.340 0.016 0.000 0.205 328 Q C -0.467 175.603 176.000 0.116 0.000 0.919 328 Q CA -0.294 55.511 55.803 0.004 0.000 0.932 328 Q CB 0.149 28.905 28.738 0.030 0.000 1.058 328 Q HN 0.687 nan 8.270 nan 0.000 0.517 329 Y N 0.747 121.080 120.300 0.056 0.000 2.578 329 Y HA 0.182 4.739 4.550 0.011 0.000 0.339 329 Y C 1.451 177.371 175.900 0.033 0.000 1.231 329 Y CA 0.725 58.851 58.100 0.043 0.000 1.461 329 Y CB 0.180 38.664 38.460 0.040 0.000 1.323 329 Y HN 0.289 nan 8.280 nan 0.000 0.590 330 G N 2.204 111.119 108.800 0.192 0.000 2.289 330 G HA2 -0.227 3.743 3.960 0.016 0.000 0.280 330 G HA3 -0.227 3.743 3.960 0.016 0.000 0.280 330 G C -0.161 174.790 174.900 0.086 0.000 1.089 330 G CA 0.249 45.407 45.100 0.097 0.000 0.939 330 G HN 0.579 nan 8.290 nan 0.000 0.499 331 K N -1.251 119.204 120.400 0.092 0.000 2.642 331 K HA 0.365 4.694 4.320 0.016 0.000 0.290 331 K C -0.332 176.321 176.600 0.089 0.000 1.006 331 K CA -1.057 55.282 56.287 0.086 0.000 0.869 331 K CB 1.886 34.444 32.500 0.096 0.000 1.499 331 K HN 0.235 nan 8.250 nan 0.000 0.403 332 I N 2.921 123.549 120.570 0.097 0.000 2.668 332 I HA -0.037 4.143 4.170 0.016 0.000 0.285 332 I C -0.126 176.058 176.117 0.111 0.000 1.168 332 I CA -0.361 61.005 61.300 0.110 0.000 1.424 332 I CB 0.321 38.403 38.000 0.135 0.000 1.377 332 I HN 0.424 nan 8.210 nan 0.000 0.560 333 L N 9.271 130.533 121.223 0.064 0.000 2.638 333 L HA 0.064 4.414 4.340 0.016 0.000 0.273 333 L C -0.120 176.711 176.870 -0.064 0.000 1.147 333 L CA 0.655 55.504 54.840 0.015 0.000 0.941 333 L CB -0.485 41.580 42.059 0.009 0.000 1.251 333 L HN 0.588 nan 8.230 nan 0.000 0.479 334 N N 5.226 123.841 118.700 -0.142 0.000 2.589 334 N HA 0.139 4.889 4.740 0.016 0.000 0.232 334 N C 0.960 176.336 175.510 -0.223 0.000 1.015 334 N CA -0.298 52.531 53.050 -0.367 0.000 0.931 334 N CB 0.610 38.755 38.487 -0.570 0.000 1.150 334 N HN 0.770 nan 8.380 nan 0.000 0.512 335 L N 1.739 122.854 121.223 -0.180 0.000 2.197 335 L HA -0.232 4.118 4.340 0.016 0.000 0.215 335 L C 2.024 178.841 176.870 -0.088 0.000 1.095 335 L CA 0.974 55.753 54.840 -0.101 0.000 0.764 335 L CB -0.237 41.782 42.059 -0.067 0.000 0.897 335 L HN 0.378 nan 8.230 nan 0.000 0.436 336 R N 0.472 120.890 120.500 -0.137 0.000 2.073 336 R HA -0.129 4.221 4.340 0.016 0.000 0.234 336 R C 1.943 178.207 176.300 -0.060 0.000 1.134 336 R CA 1.480 57.521 56.100 -0.098 0.000 0.952 336 R CB -0.686 29.535 30.300 -0.132 0.000 0.850 336 R HN 0.354 nan 8.270 nan 0.000 0.433 337 D N -0.256 120.098 120.400 -0.076 0.000 2.149 337 D HA -0.112 4.538 4.640 0.016 0.000 0.201 337 D C 1.853 178.188 176.300 0.059 0.000 0.972 337 D CA 0.609 54.597 54.000 -0.019 0.000 0.835 337 D CB -0.237 40.547 40.800 -0.027 0.000 0.966 337 D HN 0.033 nan 8.370 nan 0.000 0.476 338 L N 1.119 122.377 121.223 0.058 0.000 2.013 338 L HA -0.209 4.141 4.340 0.016 0.000 0.212 338 L C 2.127 179.111 176.870 0.190 0.000 1.073 338 L CA 1.719 56.638 54.840 0.131 0.000 0.753 338 L CB -0.380 41.676 42.059 -0.005 0.000 0.890 338 L HN -0.076 nan 8.230 nan 0.000 0.432 339 Q N -0.882 118.967 119.800 0.081 0.000 2.172 339 Q HA -0.199 4.151 4.340 0.016 0.000 0.200 339 Q C 2.187 178.230 176.000 0.073 0.000 0.964 339 Q CA 1.099 56.944 55.803 0.071 0.000 0.855 339 Q CB -0.030 28.721 28.738 0.023 0.000 0.918 339 Q HN 0.507 nan 8.270 nan 0.000 0.444 340 E N -0.210 120.021 120.200 0.050 0.000 2.204 340 E HA -0.082 4.278 4.350 0.016 0.000 0.194 340 E C 1.750 178.347 176.600 -0.005 0.000 0.989 340 E CA 1.148 57.557 56.400 0.015 0.000 0.824 340 E CB -0.360 29.335 29.700 -0.008 0.000 0.756 340 E HN 0.420 nan 8.360 nan 0.000 0.477 341 G N -0.047 108.779 108.800 0.043 0.000 2.459 341 G HA2 -0.110 3.860 3.960 0.016 0.000 0.213 341 G HA3 -0.110 3.860 3.960 0.016 0.000 0.213 341 G C 1.594 176.478 174.900 -0.026 0.000 1.155 341 G CA 0.235 45.218 45.100 -0.195 0.000 0.811 341 G HN 0.250 nan 8.290 nan 0.000 0.534 342 I N 0.395 121.168 120.570 0.339 0.000 2.335 342 I HA -0.176 4.004 4.170 0.016 0.000 0.251 342 I C 2.720 178.919 176.117 0.136 0.000 1.129 342 I CA 1.119 62.597 61.300 0.297 0.000 1.402 342 I CB -0.079 38.046 38.000 0.208 0.000 1.069 342 I HN 0.149 nan 8.210 nan 0.000 0.424 343 K N 0.913 121.357 120.400 0.074 0.000 2.057 343 K HA -0.205 4.125 4.320 0.016 0.000 0.206 343 K C 1.986 178.596 176.600 0.016 0.000 1.050 343 K CA 1.418 57.728 56.287 0.038 0.000 0.935 343 K CB 0.035 32.545 32.500 0.018 0.000 0.715 343 K HN 0.235 nan 8.250 nan 0.000 0.439 344 E N 0.542 120.721 120.200 -0.036 0.000 2.085 344 E HA -0.221 4.138 4.350 0.016 0.000 0.194 344 E C 1.926 178.505 176.600 -0.035 0.000 0.994 344 E CA 1.160 57.518 56.400 -0.070 0.000 0.801 344 E CB -0.060 29.541 29.700 -0.165 0.000 0.743 344 E HN 0.136 nan 8.360 nan 0.000 0.453 345 L N 0.748 121.965 121.223 -0.010 0.000 1.989 345 L HA -0.203 4.146 4.340 0.016 0.000 0.211 345 L C 2.521 179.505 176.870 0.191 0.000 1.071 345 L CA 2.642 57.529 54.840 0.079 0.000 0.749 345 L CB -1.182 40.998 42.059 0.202 0.000 0.890 345 L HN 0.278 nan 8.230 nan 0.000 0.431 346 T N -3.360 111.315 114.554 0.201 0.000 2.962 346 T HA -0.211 4.149 4.350 0.016 0.000 0.270 346 T C 1.958 176.780 174.700 0.204 0.000 1.088 346 T CA 1.395 63.642 62.100 0.245 0.000 1.127 346 T CB -0.503 68.438 68.868 0.122 0.000 0.883 346 T HN 0.410 nan 8.240 nan 0.000 0.493 347 K N 0.253 120.724 120.400 0.118 0.000 2.228 347 K HA -0.003 4.327 4.320 0.016 0.000 0.202 347 K C 2.468 179.114 176.600 0.076 0.000 1.051 347 K CA 0.201 56.536 56.287 0.081 0.000 0.960 347 K CB 0.028 32.548 32.500 0.032 0.000 0.743 347 K HN 0.141 nan 8.250 nan 0.000 0.458 348 R N 0.099 120.629 120.500 0.049 0.000 2.070 348 R HA -0.148 4.202 4.340 0.016 0.000 0.233 348 R C 2.201 178.532 176.300 0.051 0.000 1.137 348 R CA 1.464 57.556 56.100 -0.013 0.000 0.945 348 R CB -1.222 29.002 30.300 -0.127 0.000 0.845 348 R HN 0.302 nan 8.270 nan 0.000 0.430 349 Y N 1.740 122.092 120.300 0.087 0.000 2.081 349 Y HA -0.262 4.297 4.550 0.016 0.000 0.280 349 Y C 2.722 178.728 175.900 0.178 0.000 1.163 349 Y CA 1.912 60.112 58.100 0.167 0.000 1.135 349 Y CB -0.467 38.075 38.460 0.136 0.000 0.970 349 Y HN 0.214 nan 8.280 nan 0.000 0.498 350 Q N -0.422 119.545 119.800 0.279 0.000 2.124 350 Q HA -0.193 4.157 4.340 0.016 0.000 0.202 350 Q C 1.691 177.748 176.000 0.096 0.000 0.977 350 Q CA 1.494 57.395 55.803 0.164 0.000 0.850 350 Q CB -0.144 28.661 28.738 0.112 0.000 0.901 350 Q HN 0.415 nan 8.270 nan 0.000 0.429 351 D N 0.409 120.859 120.400 0.082 0.000 2.218 351 D HA -0.131 4.518 4.640 0.016 0.000 0.204 351 D C 1.092 177.408 176.300 0.027 0.000 0.976 351 D CA 1.072 55.095 54.000 0.039 0.000 0.853 351 D CB 0.048 40.863 40.800 0.024 0.000 0.939 351 D HN 0.295 nan 8.370 nan 0.000 0.481 352 Q N -0.760 119.079 119.800 0.066 0.000 2.222 352 Q HA 0.251 4.601 4.340 0.016 0.000 0.206 352 Q C 0.887 176.787 176.000 -0.167 0.000 0.877 352 Q CA 0.221 56.040 55.803 0.026 0.000 0.958 352 Q CB 0.978 29.829 28.738 0.189 0.000 1.075 352 Q HN 0.250 nan 8.270 nan 0.000 0.483 353 G N 1.018 109.753 108.800 -0.108 0.000 2.155 353 G HA2 -0.302 3.667 3.960 0.016 0.000 0.257 353 G HA3 -0.302 3.667 3.960 0.016 0.000 0.257 353 G C -0.224 174.532 174.900 -0.239 0.000 0.983 353 G CA 0.033 45.022 45.100 -0.184 0.000 0.676 353 G HN 0.431 nan 8.290 nan 0.000 0.528 354 Y N 0.896 121.263 120.300 0.113 0.000 2.623 354 Y HA 0.328 4.888 4.550 0.017 0.000 0.341 354 Y C 2.000 177.992 175.900 0.153 0.000 1.292 354 Y CA 0.043 58.239 58.100 0.161 0.000 1.840 354 Y CB -0.028 38.599 38.460 0.279 0.000 1.865 354 Y HN 0.302 nan 8.280 nan 0.000 0.440 355 V N -1.886 118.169 119.914 0.235 0.000 3.305 355 V HA -0.171 3.959 4.120 0.016 0.000 0.269 355 V C 1.275 177.440 176.094 0.119 0.000 1.157 355 V CA 1.296 63.698 62.300 0.170 0.000 1.157 355 V CB -0.483 31.436 31.823 0.158 0.000 0.772 355 V HN 0.648 nan 8.190 nan 0.000 0.498 356 L N 0.767 122.072 121.223 0.137 0.000 2.607 356 L HA 0.505 4.855 4.340 0.016 0.000 0.228 356 L C 1.595 178.442 176.870 -0.038 0.000 1.123 356 L CA 0.235 55.091 54.840 0.027 0.000 0.890 356 L CB -0.268 41.799 42.059 0.013 0.000 1.103 356 L HN 0.353 nan 8.230 nan 0.000 0.468 357 A N 0.995 123.768 122.820 -0.077 0.000 2.477 357 A HA 0.224 4.554 4.320 0.016 0.000 0.246 357 A C 0.032 177.457 177.584 -0.265 0.000 1.078 357 A CA 0.285 52.115 52.037 -0.345 0.000 0.770 357 A CB 0.066 18.589 19.000 -0.795 0.000 1.011 357 A HN 0.421 nan 8.150 nan 0.000 0.494 358 N N 1.974 120.515 118.700 -0.265 0.000 2.537 358 N HA 0.257 5.006 4.740 0.016 0.000 0.281 358 N C -1.528 173.920 175.510 -0.103 0.000 1.097 358 N CA -0.505 52.462 53.050 -0.138 0.000 0.964 358 N CB 1.658 40.089 38.487 -0.094 0.000 1.588 358 N HN 0.357 nan 8.380 nan 0.000 0.511 359 V N 2.718 122.600 119.914 -0.054 0.000 2.572 359 V HA 0.188 4.318 4.120 0.016 0.000 0.291 359 V C 0.472 176.549 176.094 -0.029 0.000 1.039 359 V CA -0.098 62.186 62.300 -0.025 0.000 1.055 359 V CB 1.139 32.966 31.823 0.008 0.000 0.969 359 V HN 0.314 nan 8.190 nan 0.000 0.482 360 V N 4.510 124.406 119.914 -0.029 0.000 2.667 360 V HA 0.902 5.032 4.120 0.016 0.000 0.308 360 V C 0.765 176.843 176.094 -0.026 0.000 1.048 360 V CA 0.635 62.917 62.300 -0.029 0.000 0.928 360 V CB 1.313 33.117 31.823 -0.031 0.000 1.004 360 V HN 1.341 nan 8.190 nan 0.000 0.444 361 G N 3.399 112.183 108.800 -0.026 0.000 2.697 361 G HA2 0.170 4.139 3.960 0.016 0.000 0.240 361 G HA3 0.170 4.139 3.960 0.016 0.000 0.240 361 G C -0.007 174.876 174.900 -0.029 0.000 1.346 361 G CA 0.004 45.088 45.100 -0.027 0.000 0.887 361 G HN 1.716 nan 8.290 nan 0.000 0.569 362 A N 0.229 123.030 122.820 -0.032 0.000 2.294 362 A HA 0.867 5.197 4.320 0.016 0.000 0.330 362 A C -2.178 175.384 177.584 -0.037 0.000 1.133 362 A CA -1.005 51.010 52.037 -0.036 0.000 0.836 362 A CB 1.005 19.980 19.000 -0.042 0.000 1.190 362 A HN 0.687 nan 8.150 nan 0.000 0.492 363 P HA 0.257 nan 4.420 nan 0.000 0.267 363 P C -0.832 176.443 177.300 -0.042 0.000 1.209 363 P CA 0.106 63.176 63.100 -0.050 0.000 0.763 363 P CB 0.435 32.096 31.700 -0.065 0.000 0.816 364 Q N 1.802 121.579 119.800 -0.039 0.000 2.261 364 Q HA 0.424 4.774 4.340 0.016 0.000 0.252 364 Q C -0.615 175.367 176.000 -0.030 0.000 0.915 364 Q CA -0.337 55.449 55.803 -0.029 0.000 0.915 364 Q CB 1.014 29.738 28.738 -0.024 0.000 1.204 364 Q HN 0.184 nan 8.270 nan 0.000 0.421 365 V N 1.360 121.263 119.914 -0.019 0.000 2.531 365 V HA 0.632 4.762 4.120 0.016 0.000 0.301 365 V C -0.103 175.988 176.094 -0.006 0.000 1.034 365 V CA -0.997 61.294 62.300 -0.014 0.000 0.865 365 V CB 1.557 33.377 31.823 -0.005 0.000 0.995 365 V HN 0.825 nan 8.190 nan 0.000 0.424 366 S N 2.270 117.964 115.700 -0.009 0.000 2.672 366 S HA 0.399 4.879 4.470 0.016 0.000 0.276 366 S C 0.786 175.386 174.600 -0.000 0.000 1.207 366 S CA -0.527 57.670 58.200 -0.006 0.000 1.002 366 S CB 1.428 64.620 63.200 -0.013 0.000 0.998 366 S HN 0.757 nan 8.310 nan 0.000 0.542 367 E N 1.566 121.768 120.200 0.002 0.000 2.085 367 E HA -0.230 4.130 4.350 0.016 0.000 0.194 367 E C 1.561 178.161 176.600 0.000 0.000 0.994 367 E CA 1.444 57.848 56.400 0.006 0.000 0.801 367 E CB -0.633 29.071 29.700 0.007 0.000 0.743 367 E HN 0.748 nan 8.360 nan 0.000 0.453 368 N N 0.248 118.943 118.700 -0.008 0.000 2.334 368 N HA -0.128 4.622 4.740 0.016 0.000 0.187 368 N C 0.973 176.470 175.510 -0.022 0.000 1.016 368 N CA 0.578 53.618 53.050 -0.016 0.000 0.879 368 N CB 0.004 38.477 38.487 -0.023 0.000 0.965 368 N HN 0.359 nan 8.380 nan 0.000 0.438 369 G N 0.406 109.196 108.800 -0.017 0.000 2.131 369 G HA2 -0.214 3.755 3.960 0.016 0.000 0.201 369 G HA3 -0.214 3.755 3.960 0.016 0.000 0.201 369 G C -0.356 174.525 174.900 -0.031 0.000 1.000 369 G CA -0.149 44.941 45.100 -0.017 0.000 0.680 369 G HN 0.246 nan 8.290 nan 0.000 0.514 370 V N 1.662 121.555 119.914 -0.035 0.000 2.318 370 V HA 0.595 4.725 4.120 0.016 0.000 0.271 370 V C 0.617 176.687 176.094 -0.041 0.000 1.030 370 V CA -0.638 61.636 62.300 -0.044 0.000 0.844 370 V CB 1.363 33.158 31.823 -0.047 0.000 1.015 370 V HN 0.410 nan 8.190 nan 0.000 0.460 371 V N 6.227 126.110 119.914 -0.051 0.000 2.508 371 V HA 0.283 4.413 4.120 0.016 0.000 0.281 371 V C 0.650 176.697 176.094 -0.079 0.000 1.041 371 V CA 0.026 62.280 62.300 -0.075 0.000 1.016 371 V CB 1.262 33.011 31.823 -0.124 0.000 0.984 371 V HN 0.919 nan 8.190 nan 0.000 0.478 372 T N 7.177 121.693 114.554 -0.064 0.000 2.770 372 T HA 0.524 4.884 4.350 0.016 0.000 0.297 372 T C -0.222 174.444 174.700 -0.056 0.000 0.997 372 T CA -0.304 61.766 62.100 -0.051 0.000 0.949 372 T CB 0.381 69.230 68.868 -0.032 0.000 0.941 372 T HN 0.357 nan 8.240 nan 0.000 0.457 373 L N 3.862 125.050 121.223 -0.059 0.000 2.265 373 L HA 0.360 4.710 4.340 0.016 0.000 0.288 373 L C 0.636 177.499 176.870 -0.012 0.000 1.058 373 L CA -0.822 53.993 54.840 -0.042 0.000 0.809 373 L CB 0.798 42.830 42.059 -0.044 0.000 1.179 373 L HN 0.415 nan 8.230 nan 0.000 0.429 374 Q N 3.430 123.223 119.800 -0.013 0.000 2.256 374 Q HA 0.448 4.798 4.340 0.016 0.000 0.254 374 Q C -0.845 175.150 176.000 -0.008 0.000 0.916 374 Q CA -0.449 55.349 55.803 -0.008 0.000 0.932 374 Q CB 2.763 31.491 28.738 -0.016 0.000 1.207 374 Q HN 0.370 nan 8.270 nan 0.000 0.426 375 V N 1.320 121.231 119.914 -0.005 0.000 2.531 375 V HA 0.519 4.649 4.120 0.016 0.000 0.301 375 V C -0.526 175.531 176.094 -0.063 0.000 1.034 375 V CA -0.888 61.391 62.300 -0.035 0.000 0.865 375 V CB 1.710 33.536 31.823 0.005 0.000 0.995 375 V HN 0.824 nan 8.190 nan 0.000 0.424 376 A N 3.054 125.819 122.820 -0.092 0.000 2.253 376 A HA 0.576 4.906 4.320 0.016 0.000 0.316 376 A C 0.610 178.116 177.584 -0.129 0.000 1.327 376 A CA -0.359 51.631 52.037 -0.079 0.000 0.917 376 A CB 0.305 19.269 19.000 -0.060 0.000 1.162 376 A HN 0.932 nan 8.150 nan 0.000 0.535 377 E N 1.874 122.008 120.200 -0.109 0.000 2.385 377 E HA 0.248 4.608 4.350 0.016 0.000 0.194 377 E C 0.910 177.500 176.600 -0.016 0.000 1.013 377 E CA 0.588 56.898 56.400 -0.151 0.000 0.866 377 E CB 0.304 29.951 29.700 -0.090 0.000 0.832 377 E HN 1.189 nan 8.360 nan 0.000 0.500 378 G N 1.174 109.986 108.800 0.020 0.000 2.338 378 G HA2 -0.167 3.803 3.960 0.016 0.000 0.115 378 G HA3 -0.167 3.803 3.960 0.016 0.000 0.115 378 G C -0.108 174.866 174.900 0.123 0.000 1.053 378 G CA -0.496 44.654 45.100 0.084 0.000 0.733 378 G HN 0.059 nan 8.290 nan 0.000 0.482 379 V N 0.689 120.644 119.914 0.069 0.000 2.599 379 V HA 0.276 4.406 4.120 0.016 0.000 0.300 379 V C 1.299 177.435 176.094 0.069 0.000 1.034 379 V CA -0.119 62.224 62.300 0.071 0.000 1.115 379 V CB 1.489 33.335 31.823 0.039 0.000 0.934 379 V HN 0.347 nan 8.190 nan 0.000 0.485 380 V N 4.993 124.962 119.914 0.091 0.000 2.546 380 V HA 0.186 4.316 4.120 0.016 0.000 0.284 380 V C 0.966 177.089 176.094 0.047 0.000 1.050 380 V CA 0.027 62.375 62.300 0.080 0.000 0.981 380 V CB 1.352 33.243 31.823 0.113 0.000 0.990 380 V HN 1.045 nan 8.190 nan 0.000 0.474 381 E N 3.232 123.449 120.200 0.029 0.000 2.256 381 E HA 0.142 4.502 4.350 0.016 0.000 0.198 381 E C 0.289 176.901 176.600 0.021 0.000 0.908 381 E CA 0.178 56.590 56.400 0.020 0.000 0.915 381 E CB 0.533 30.237 29.700 0.008 0.000 0.890 381 E HN 0.771 nan 8.360 nan 0.000 0.484 382 N N 0.055 118.767 118.700 0.019 0.000 2.331 382 N HA 0.354 5.103 4.740 0.016 0.000 0.280 382 N C -1.413 174.110 175.510 0.021 0.000 1.155 382 N CA -0.453 52.609 53.050 0.019 0.000 0.822 382 N CB 2.151 40.645 38.487 0.012 0.000 1.619 382 N HN -0.020 nan 8.380 nan 0.000 0.476 383 I N 1.166 121.749 120.570 0.023 0.000 2.465 383 I HA 0.393 4.573 4.170 0.016 0.000 0.291 383 I C 0.158 176.282 176.117 0.011 0.000 1.014 383 I CA -0.416 60.895 61.300 0.019 0.000 1.093 383 I CB 1.835 39.850 38.000 0.025 0.000 1.267 383 I HN 0.556 nan 8.210 nan 0.000 0.431 384 S N 4.745 120.443 115.700 -0.004 0.000 2.720 384 S HA 0.807 5.287 4.470 0.016 0.000 0.287 384 S C -1.086 173.490 174.600 -0.039 0.000 1.168 384 S CA -0.765 57.432 58.200 -0.005 0.000 0.832 384 S CB 2.278 65.480 63.200 0.004 0.000 1.166 384 S HN 0.243 nan 8.310 nan 0.000 0.493 385 V N 1.020 120.907 119.914 -0.044 0.000 2.656 385 V HA 0.792 4.921 4.120 0.016 0.000 0.307 385 V C -0.346 175.663 176.094 -0.142 0.000 1.051 385 V CA -0.646 61.569 62.300 -0.142 0.000 0.893 385 V CB 1.643 33.382 31.823 -0.141 0.000 0.999 385 V HN 1.034 nan 8.190 nan 0.000 0.426 386 R N 3.404 123.747 120.500 -0.263 0.000 2.574 386 R HA 0.628 4.978 4.340 0.016 0.000 0.288 386 R C -1.994 174.127 176.300 -0.298 0.000 1.004 386 R CA -0.454 55.558 56.100 -0.147 0.000 0.895 386 R CB 1.404 31.667 30.300 -0.062 0.000 1.191 386 R HN 0.471 nan 8.270 nan 0.000 0.444 387 F N 3.444 123.398 119.950 0.007 0.000 2.408 387 F HA 0.570 5.107 4.527 0.017 0.000 0.344 387 F C 0.664 176.473 175.800 0.014 0.000 1.112 387 F CA -0.273 57.738 58.000 0.017 0.000 1.096 387 F CB 1.518 40.540 39.000 0.036 0.000 1.129 387 F HN 0.349 nan 8.300 nan 0.000 0.486 388 R N 1.013 121.605 120.500 0.153 0.000 2.950 388 R HA 0.462 4.812 4.340 0.016 0.000 0.253 388 R C -0.873 175.489 176.300 0.103 0.000 1.168 388 R CA -1.380 54.782 56.100 0.103 0.000 1.014 388 R CB 1.219 31.547 30.300 0.046 0.000 1.228 388 R HN 0.664 nan 8.270 nan 0.000 0.487 389 N N -0.245 118.496 118.700 0.069 0.000 2.458 389 N HA 0.120 4.870 4.740 0.016 0.000 0.271 389 N C 0.166 175.700 175.510 0.041 0.000 1.210 389 N CA -0.661 52.422 53.050 0.055 0.000 0.978 389 N CB 0.591 39.104 38.487 0.044 0.000 1.206 389 N HN 0.377 nan 8.380 nan 0.000 0.536 390 K N -0.326 120.095 120.400 0.035 0.000 2.286 390 K HA -0.168 4.162 4.320 0.016 0.000 0.203 390 K C 0.483 177.098 176.600 0.026 0.000 1.045 390 K CA 1.469 57.773 56.287 0.029 0.000 0.935 390 K CB -0.128 32.390 32.500 0.030 0.000 0.737 390 K HN 0.603 nan 8.250 nan 0.000 0.460 391 E N -0.813 119.402 120.200 0.025 0.000 2.371 391 E HA 0.006 4.366 4.350 0.016 0.000 0.194 391 E C 1.037 177.647 176.600 0.016 0.000 1.012 391 E CA 0.650 57.063 56.400 0.020 0.000 0.860 391 E CB 0.486 30.198 29.700 0.020 0.000 0.811 391 E HN 0.478 nan 8.360 nan 0.000 0.502 392 G N -0.219 108.592 108.800 0.018 0.000 2.184 392 G HA2 -0.194 3.776 3.960 0.016 0.000 0.206 392 G HA3 -0.194 3.776 3.960 0.016 0.000 0.206 392 G C 0.048 174.956 174.900 0.014 0.000 0.995 392 G CA -0.334 44.773 45.100 0.012 0.000 0.651 392 G HN 0.048 nan 8.290 nan 0.000 0.511 393 Q N 0.468 120.281 119.800 0.021 0.000 2.193 393 Q HA 0.556 4.905 4.340 0.016 0.000 0.246 393 Q C 0.255 176.275 176.000 0.033 0.000 0.959 393 Q CA 0.224 56.040 55.803 0.023 0.000 0.904 393 Q CB 1.279 30.030 28.738 0.021 0.000 1.238 393 Q HN 0.491 nan 8.270 nan 0.000 0.469 394 D N -2.043 118.376 120.400 0.032 0.000 2.535 394 D HA 0.200 4.850 4.640 0.016 0.000 0.229 394 D C 0.001 176.324 176.300 0.039 0.000 1.238 394 D CA -0.208 53.819 54.000 0.044 0.000 0.824 394 D CB 0.288 41.115 40.800 0.044 0.000 1.045 394 D HN 0.173 nan 8.370 nan 0.000 0.500 395 V N -1.091 118.841 119.914 0.030 0.000 2.735 395 V HA 0.630 4.760 4.120 0.016 0.000 0.310 395 V C -0.290 175.818 176.094 0.022 0.000 1.061 395 V CA -1.336 60.978 62.300 0.024 0.000 0.913 395 V CB 1.479 33.312 31.823 0.018 0.000 1.005 395 V HN 0.131 nan 8.190 nan 0.000 0.428 396 N N 1.331 120.042 118.700 0.019 0.000 2.317 396 N HA 0.105 4.855 4.740 0.016 0.000 0.245 396 N C 0.592 176.110 175.510 0.014 0.000 1.294 396 N CA -0.107 52.953 53.050 0.017 0.000 0.924 396 N CB 0.365 38.860 38.487 0.014 0.000 1.186 396 N HN 0.823 nan 8.380 nan 0.000 0.495 397 E N -1.774 118.434 120.200 0.013 0.000 2.401 397 E HA -0.187 4.173 4.350 0.016 0.000 0.199 397 E C 0.692 177.298 176.600 0.009 0.000 1.023 397 E CA 0.843 57.249 56.400 0.011 0.000 0.859 397 E CB -0.028 29.679 29.700 0.011 0.000 0.780 397 E HN 0.635 nan 8.360 nan 0.000 0.523 398 Q N -1.238 118.567 119.800 0.008 0.000 2.204 398 Q HA 0.191 4.541 4.340 0.016 0.000 0.209 398 Q C 0.892 176.896 176.000 0.007 0.000 0.861 398 Q CA 0.600 56.407 55.803 0.006 0.000 0.971 398 Q CB 0.211 28.952 28.738 0.005 0.000 1.095 398 Q HN 0.204 nan 8.270 nan 0.000 0.486 399 G N 0.116 108.921 108.800 0.008 0.000 2.184 399 G HA2 -0.351 3.618 3.960 0.016 0.000 0.264 399 G HA3 -0.351 3.618 3.960 0.016 0.000 0.264 399 G C -0.072 174.834 174.900 0.009 0.000 0.975 399 G CA 0.376 45.481 45.100 0.009 0.000 0.642 399 G HN 0.457 nan 8.290 nan 0.000 0.536 400 Q N 1.716 121.521 119.800 0.008 0.000 2.313 400 Q HA 0.368 4.717 4.340 0.016 0.000 0.266 400 Q C -2.030 173.977 176.000 0.012 0.000 0.989 400 Q CA -1.278 54.529 55.803 0.008 0.000 0.890 400 Q CB 1.007 29.747 28.738 0.004 0.000 1.200 400 Q HN 0.305 nan 8.270 nan 0.000 0.396 401 P HA -0.001 nan 4.420 nan 0.000 0.271 401 P C -0.588 176.725 177.300 0.022 0.000 1.220 401 P CA 0.041 63.154 63.100 0.021 0.000 0.768 401 P CB 0.572 32.285 31.700 0.021 0.000 0.848 402 I N 4.570 125.164 120.570 0.039 0.000 2.496 402 I HA 0.203 4.383 4.170 0.016 0.000 0.285 402 I C 1.390 177.535 176.117 0.046 0.000 1.080 402 I CA 0.312 61.638 61.300 0.044 0.000 1.404 402 I CB -0.366 37.684 38.000 0.083 0.000 1.403 402 I HN 0.390 nan 8.210 nan 0.000 0.539 403 R N 3.235 123.710 120.500 -0.042 0.000 2.869 403 R HA 0.690 5.040 4.340 0.016 0.000 0.263 403 R C -0.294 175.727 176.300 -0.464 0.000 1.066 403 R CA -1.003 55.002 56.100 -0.158 0.000 0.960 403 R CB 2.033 32.270 30.300 -0.104 0.000 1.221 403 R HN 0.753 nan 8.270 nan 0.000 0.474 404 G N 0.101 108.389 108.800 -0.853 0.000 2.379 404 G HA2 0.263 4.232 3.960 0.016 0.000 0.327 404 G HA3 0.263 4.232 3.960 0.016 0.000 0.327 404 G C 0.110 174.719 174.900 -0.484 0.000 1.145 404 G CA -0.448 43.933 45.100 -1.198 0.000 0.905 404 G HN 0.529 nan 8.290 nan 0.000 0.466 405 R N 0.617 120.944 120.500 -0.289 0.000 2.235 405 R HA 0.011 4.361 4.340 0.016 0.000 0.213 405 R C 0.547 176.806 176.300 -0.069 0.000 1.059 405 R CA 0.815 56.837 56.100 -0.130 0.000 0.997 405 R CB 0.057 30.311 30.300 -0.076 0.000 0.884 405 R HN 0.499 nan 8.270 nan 0.000 0.462 406 T N 1.297 115.827 114.554 -0.039 0.000 2.806 406 T HA 0.199 4.558 4.350 0.016 0.000 0.290 406 T C -0.571 174.232 174.700 0.173 0.000 0.966 406 T CA -0.590 61.580 62.100 0.117 0.000 1.060 406 T CB 1.671 70.726 68.868 0.311 0.000 0.927 406 T HN 0.037 nan 8.240 nan 0.000 0.485 407 Q N 1.948 121.849 119.800 0.168 0.000 2.392 407 Q HA 0.143 4.493 4.340 0.016 0.000 0.262 407 Q C 0.913 177.079 176.000 0.276 0.000 1.003 407 Q CA -0.065 55.851 55.803 0.190 0.000 0.888 407 Q CB 0.422 29.261 28.738 0.169 0.000 1.260 407 Q HN 0.475 nan 8.270 nan 0.000 0.435 408 D N 0.447 121.008 120.400 0.267 0.000 2.158 408 D HA -0.221 4.429 4.640 0.016 0.000 0.197 408 D C 1.232 177.661 176.300 0.215 0.000 0.995 408 D CA 1.228 55.375 54.000 0.245 0.000 0.846 408 D CB -0.183 40.734 40.800 0.194 0.000 0.941 408 D HN 0.668 nan 8.370 nan 0.000 0.456 409 Y N 0.755 121.115 120.300 0.100 0.000 2.333 409 Y HA -0.133 4.427 4.550 0.016 0.000 0.290 409 Y C 1.929 177.881 175.900 0.087 0.000 1.144 409 Y CA 0.956 59.101 58.100 0.076 0.000 1.228 409 Y CB -0.256 38.241 38.460 0.060 0.000 0.985 409 Y HN -0.051 nan 8.280 nan 0.000 0.542 410 I N -0.746 119.882 120.570 0.096 0.000 2.546 410 I HA -0.244 3.935 4.170 0.016 0.000 0.255 410 I C 1.840 177.977 176.117 0.033 0.000 1.163 410 I CA 0.934 62.251 61.300 0.028 0.000 1.457 410 I CB -0.155 37.935 38.000 0.151 0.000 1.092 410 I HN 0.190 nan 8.210 nan 0.000 0.434 411 I N -0.163 120.448 120.570 0.068 0.000 2.296 411 I HA -0.216 3.964 4.170 0.016 0.000 0.242 411 I C 2.694 178.772 176.117 -0.065 0.000 1.087 411 I CA 1.672 62.973 61.300 0.002 0.000 1.393 411 I CB -0.557 37.403 38.000 -0.068 0.000 1.093 411 I HN 0.260 nan 8.210 nan 0.000 0.421 412 T N -0.254 114.262 114.554 -0.064 0.000 2.962 412 T HA -0.185 4.175 4.350 0.016 0.000 0.270 412 T C 1.876 176.507 174.700 -0.115 0.000 1.088 412 T CA 0.999 63.062 62.100 -0.062 0.000 1.127 412 T CB -0.559 68.310 68.868 0.001 0.000 0.883 412 T HN 0.443 nan 8.240 nan 0.000 0.493 413 R N 0.897 121.242 120.500 -0.258 0.000 2.276 413 R HA 0.129 4.478 4.340 0.016 0.000 0.203 413 R C 1.368 177.580 176.300 -0.146 0.000 1.017 413 R CA 0.684 56.617 56.100 -0.278 0.000 1.010 413 R CB -0.164 29.785 30.300 -0.586 0.000 0.900 413 R HN 0.276 nan 8.270 nan 0.000 0.469 414 E N 1.101 121.238 120.200 -0.105 0.000 2.479 414 E HA 0.108 4.467 4.350 0.016 0.000 0.193 414 E C -0.355 176.222 176.600 -0.039 0.000 1.049 414 E CA 0.102 56.472 56.400 -0.050 0.000 0.870 414 E CB 0.898 30.588 29.700 -0.016 0.000 0.944 414 E HN 0.086 nan 8.360 nan 0.000 0.492 415 V N 1.433 121.319 119.914 -0.046 0.000 2.357 415 V HA 0.129 4.258 4.120 0.016 0.000 0.284 415 V C 1.118 177.196 176.094 -0.027 0.000 1.018 415 V CA -0.365 61.913 62.300 -0.036 0.000 0.841 415 V CB 1.747 33.548 31.823 -0.037 0.000 0.991 415 V HN 0.005 nan 8.190 nan 0.000 0.437 416 E N 2.749 122.933 120.200 -0.026 0.000 2.274 416 E HA -0.064 4.296 4.350 0.016 0.000 0.194 416 E C 0.719 177.312 176.600 -0.011 0.000 0.996 416 E CA 0.302 56.691 56.400 -0.017 0.000 0.840 416 E CB 0.276 29.964 29.700 -0.021 0.000 0.772 416 E HN 0.525 nan 8.360 nan 0.000 0.491 417 L N 1.614 122.827 121.223 -0.016 0.000 2.453 417 L HA 0.061 4.411 4.340 0.016 0.000 0.272 417 L C -0.450 176.430 176.870 0.017 0.000 1.182 417 L CA 0.660 55.499 54.840 -0.002 0.000 0.858 417 L CB 0.436 42.492 42.059 -0.005 0.000 1.120 417 L HN -0.253 nan 8.230 nan 0.000 0.474 418 K N 4.662 125.079 120.400 0.029 0.000 2.477 418 K HA 0.502 4.832 4.320 0.016 0.000 0.255 418 K C -2.615 174.011 176.600 0.044 0.000 0.952 418 K CA -2.018 54.290 56.287 0.035 0.000 0.826 418 K CB 1.563 34.081 32.500 0.031 0.000 1.331 418 K HN 0.269 nan 8.250 nan 0.000 0.437 419 P HA -0.007 nan 4.420 nan 0.000 0.262 419 P C 0.658 177.982 177.300 0.039 0.000 1.182 419 P CA 1.138 64.263 63.100 0.042 0.000 0.761 419 P CB 0.303 32.023 31.700 0.034 0.000 0.795 420 G N 1.679 110.504 108.800 0.042 0.000 2.213 420 G HA2 -0.193 3.776 3.960 0.016 0.000 0.226 420 G HA3 -0.193 3.776 3.960 0.016 0.000 0.226 420 G C 0.041 174.969 174.900 0.047 0.000 0.992 420 G CA -0.382 44.742 45.100 0.039 0.000 0.632 420 G HN 0.564 nan 8.290 nan 0.000 0.511 421 Q N -0.097 119.739 119.800 0.059 0.000 2.193 421 Q HA 0.651 5.001 4.340 0.016 0.000 0.246 421 Q C -0.120 175.942 176.000 0.104 0.000 0.959 421 Q CA -0.814 55.032 55.803 0.071 0.000 0.904 421 Q CB 2.508 31.284 28.738 0.064 0.000 1.238 421 Q HN 0.139 nan 8.270 nan 0.000 0.469 422 V N 1.981 121.972 119.914 0.128 0.000 2.461 422 V HA 0.100 4.229 4.120 0.016 0.000 0.275 422 V C -0.192 176.050 176.094 0.246 0.000 1.047 422 V CA -0.338 62.074 62.300 0.187 0.000 0.955 422 V CB 0.141 32.068 31.823 0.174 0.000 0.988 422 V HN 0.586 nan 8.190 nan 0.000 0.471 423 F N 6.050 126.071 119.950 0.118 0.000 2.612 423 F HA 0.101 4.638 4.527 0.016 0.000 0.389 423 F C 0.561 176.416 175.800 0.092 0.000 1.055 423 F CA 0.745 58.794 58.000 0.081 0.000 1.232 423 F CB 0.123 39.148 39.000 0.042 0.000 1.044 423 F HN 0.603 nan 8.300 nan 0.000 0.560 424 N N 6.202 124.416 118.700 -0.809 0.000 2.410 424 N HA 0.163 4.913 4.740 0.016 0.000 0.287 424 N C 0.556 175.567 175.510 -0.830 0.000 1.044 424 N CA -0.668 51.950 53.050 -0.721 0.000 0.881 424 N CB 1.405 39.511 38.487 -0.634 0.000 1.405 424 N HN 0.880 nan 8.380 nan 0.000 0.490 425 R N 3.130 123.294 120.500 -0.560 0.000 2.189 425 R HA 0.055 4.405 4.340 0.016 0.000 0.218 425 R C 0.227 176.372 176.300 -0.257 0.000 1.074 425 R CA 0.837 56.718 56.100 -0.364 0.000 0.991 425 R CB -0.007 30.274 30.300 -0.032 0.000 0.883 425 R HN 0.352 nan 8.270 nan 0.000 0.457 426 N N 0.753 119.297 118.700 -0.260 0.000 2.109 426 N HA -0.083 4.667 4.740 0.016 0.000 0.188 426 N C 1.533 176.933 175.510 -0.184 0.000 1.034 426 N CA 1.983 54.921 53.050 -0.187 0.000 0.846 426 N CB -0.717 37.666 38.487 -0.172 0.000 1.010 426 N HN 0.172 nan 8.380 nan 0.000 0.425 427 T N 1.299 115.715 114.554 -0.230 0.000 2.665 427 T HA -0.081 4.278 4.350 0.016 0.000 0.268 427 T C 2.068 176.659 174.700 -0.182 0.000 1.035 427 T CA 0.993 62.978 62.100 -0.190 0.000 1.151 427 T CB -0.311 68.431 68.868 -0.211 0.000 0.862 427 T HN -0.031 nan 8.240 nan 0.000 0.438 428 V N 0.927 120.685 119.914 -0.262 0.000 2.548 428 V HA -0.132 3.997 4.120 0.016 0.000 0.249 428 V C 2.528 178.550 176.094 -0.121 0.000 1.055 428 V CA 1.548 63.726 62.300 -0.203 0.000 1.065 428 V CB -0.512 31.131 31.823 -0.299 0.000 0.681 428 V HN 0.492 nan 8.190 nan 0.000 0.462 429 Q N -0.481 119.245 119.800 -0.122 0.000 2.167 429 Q HA -0.232 4.117 4.340 0.016 0.000 0.202 429 Q C 2.247 178.207 176.000 -0.068 0.000 0.970 429 Q CA 1.477 57.231 55.803 -0.082 0.000 0.855 429 Q CB -0.065 28.625 28.738 -0.080 0.000 0.911 429 Q HN 0.446 nan 8.270 nan 0.000 0.438 430 K N 1.008 121.364 120.400 -0.073 0.000 2.031 430 K HA -0.147 4.183 4.320 0.016 0.000 0.205 430 K C 1.238 177.818 176.600 -0.034 0.000 1.049 430 K CA 1.669 57.927 56.287 -0.049 0.000 0.939 430 K CB -0.189 32.278 32.500 -0.055 0.000 0.717 430 K HN 0.061 nan 8.250 nan 0.000 0.438 431 D N 0.559 120.931 120.400 -0.047 0.000 2.149 431 D HA -0.197 4.452 4.640 0.016 0.000 0.194 431 D C 1.873 178.160 176.300 -0.023 0.000 1.001 431 D CA 1.447 55.425 54.000 -0.036 0.000 0.849 431 D CB -0.169 40.601 40.800 -0.050 0.000 0.939 431 D HN 0.240 nan 8.370 nan 0.000 0.449 432 L N 0.185 121.388 121.223 -0.032 0.000 2.093 432 L HA -0.145 4.205 4.340 0.016 0.000 0.208 432 L C 2.538 179.425 176.870 0.028 0.000 1.085 432 L CA 0.904 55.730 54.840 -0.024 0.000 0.755 432 L CB -0.364 41.666 42.059 -0.049 0.000 0.904 432 L HN 0.011 nan 8.230 nan 0.000 0.435 433 Q N -0.322 119.488 119.800 0.018 0.000 2.170 433 Q HA -0.239 4.110 4.340 0.016 0.000 0.203 433 Q C 2.334 178.416 176.000 0.136 0.000 0.976 433 Q CA 1.448 57.291 55.803 0.066 0.000 0.858 433 Q CB -0.036 28.716 28.738 0.023 0.000 0.907 433 Q HN 0.362 nan 8.270 nan 0.000 0.433 434 R N -0.196 120.352 120.500 0.081 0.000 2.093 434 R HA -0.067 4.283 4.340 0.016 0.000 0.224 434 R C 2.089 178.451 176.300 0.103 0.000 1.101 434 R CA 0.674 56.821 56.100 0.077 0.000 0.979 434 R CB 0.054 30.373 30.300 0.032 0.000 0.877 434 R HN 0.065 nan 8.270 nan 0.000 0.441 435 V N 0.910 120.880 119.914 0.093 0.000 2.287 435 V HA -0.259 3.871 4.120 0.016 0.000 0.248 435 V C 2.004 178.256 176.094 0.264 0.000 1.053 435 V CA 1.946 64.315 62.300 0.115 0.000 1.027 435 V CB -0.603 31.193 31.823 -0.044 0.000 0.646 435 V HN 0.319 nan 8.190 nan 0.000 0.447 436 F N 1.745 121.751 119.950 0.094 0.000 2.216 436 F HA -0.010 4.526 4.527 0.016 0.000 0.300 436 F C 2.131 178.019 175.800 0.148 0.000 1.085 436 F CA 1.310 59.404 58.000 0.158 0.000 1.326 436 F CB -0.617 38.429 39.000 0.077 0.000 1.027 436 F HN 0.167 nan 8.300 nan 0.000 0.497 437 G N -1.202 107.724 108.800 0.211 0.000 2.625 437 G HA2 -0.224 3.746 3.960 0.016 0.000 0.214 437 G HA3 -0.224 3.746 3.960 0.016 0.000 0.214 437 G C 1.529 176.440 174.900 0.019 0.000 1.132 437 G CA 1.133 46.296 45.100 0.105 0.000 0.782 437 G HN 0.455 nan 8.290 nan 0.000 0.538 438 T N -2.882 111.687 114.554 0.025 0.000 3.085 438 T HA 0.302 4.662 4.350 0.016 0.000 0.263 438 T C 2.137 176.772 174.700 -0.108 0.000 1.127 438 T CA 0.982 63.075 62.100 -0.012 0.000 1.103 438 T CB -0.077 68.816 68.868 0.042 0.000 0.921 438 T HN 1.199 nan 8.240 nan 0.000 0.510 439 G N 0.960 109.644 108.800 -0.195 0.000 2.234 439 G HA2 -0.242 3.728 3.960 0.016 0.000 0.260 439 G HA3 -0.242 3.728 3.960 0.016 0.000 0.260 439 G C 0.598 175.312 174.900 -0.311 0.000 0.987 439 G CA 0.329 45.294 45.100 -0.224 0.000 0.625 439 G HN 0.491 nan 8.290 nan 0.000 0.532 440 L N -0.171 120.744 121.223 -0.514 0.000 2.610 440 L HA 0.479 4.828 4.340 0.016 0.000 0.232 440 L C 0.552 176.793 176.870 -1.048 0.000 1.149 440 L CA 0.631 54.962 54.840 -0.848 0.000 0.872 440 L CB -0.960 40.381 42.059 -1.196 0.000 0.992 440 L HN 0.317 nan 8.230 nan 0.000 0.447 441 F N -2.425 117.412 119.950 -0.189 0.000 2.613 441 F HA 0.343 4.880 4.527 0.017 0.000 0.314 441 F C 1.428 177.108 175.800 -0.200 0.000 1.075 441 F CA -0.896 57.023 58.000 -0.134 0.000 0.945 441 F CB 1.085 40.066 39.000 -0.032 0.000 1.310 441 F HN -0.258 nan 8.300 nan 0.000 0.467 442 E N -0.180 120.034 120.200 0.023 0.000 2.170 442 E HA -0.019 4.341 4.350 0.016 0.000 0.191 442 E C -0.582 176.166 176.600 0.247 0.000 0.981 442 E CA 0.842 57.188 56.400 -0.091 0.000 0.830 442 E CB 0.364 29.868 29.700 -0.326 0.000 0.775 442 E HN 0.569 nan 8.360 nan 0.000 0.470 443 D N -1.087 119.459 120.400 0.243 0.000 2.753 443 D HA 0.289 4.939 4.640 0.016 0.000 0.224 443 D C -1.785 174.589 176.300 0.123 0.000 1.213 443 D CA -0.584 53.531 54.000 0.191 0.000 0.833 443 D CB 2.228 43.069 40.800 0.067 0.000 1.607 443 D HN -0.266 nan 8.370 nan 0.000 0.463 444 V N 3.107 123.048 119.914 0.046 0.000 2.612 444 V HA 0.626 4.756 4.120 0.016 0.000 0.301 444 V C -0.719 175.327 176.094 -0.080 0.000 1.059 444 V CA -0.801 61.470 62.300 -0.048 0.000 0.886 444 V CB 1.428 33.256 31.823 0.008 0.000 1.007 444 V HN 0.769 nan 8.190 nan 0.000 0.426 445 N N 3.023 121.667 118.700 -0.092 0.000 2.853 445 N HA 0.742 5.491 4.740 0.016 0.000 0.258 445 N C -1.789 173.680 175.510 -0.069 0.000 1.444 445 N CA -0.794 52.213 53.050 -0.072 0.000 0.837 445 N CB 2.331 40.784 38.487 -0.057 0.000 1.489 445 N HN 0.423 nan 8.380 nan 0.000 0.529 446 V N -0.031 119.861 119.914 -0.036 0.000 2.680 446 V HA 0.891 5.021 4.120 0.016 0.000 0.309 446 V C -0.780 175.302 176.094 -0.020 0.000 1.052 446 V CA -0.096 62.194 62.300 -0.016 0.000 0.908 446 V CB 1.414 33.265 31.823 0.047 0.000 1.001 446 V HN 1.167 nan 8.190 nan 0.000 0.431 447 S N 6.510 122.187 115.700 -0.038 0.000 2.632 447 S HA 0.834 5.314 4.470 0.016 0.000 0.289 447 S C -1.281 173.269 174.600 -0.084 0.000 1.115 447 S CA -0.890 57.276 58.200 -0.058 0.000 0.889 447 S CB 1.853 65.022 63.200 -0.052 0.000 1.116 447 S HN 0.727 nan 8.310 nan 0.000 0.486 448 L N 1.185 122.340 121.223 -0.114 0.000 2.370 448 L HA 0.683 5.033 4.340 0.016 0.000 0.266 448 L C -1.060 175.744 176.870 -0.110 0.000 1.002 448 L CA -0.810 53.939 54.840 -0.151 0.000 0.818 448 L CB 2.052 43.954 42.059 -0.262 0.000 1.325 448 L HN 0.678 nan 8.230 nan 0.000 0.418 449 D N 1.585 121.927 120.400 -0.096 0.000 2.527 449 D HA 0.445 5.095 4.640 0.016 0.000 0.233 449 D C -2.618 173.640 176.300 -0.071 0.000 1.063 449 D CA -1.104 52.854 54.000 -0.070 0.000 0.880 449 D CB 2.765 43.535 40.800 -0.049 0.000 1.457 449 D HN 0.185 nan 8.370 nan 0.000 0.475 450 P HA 0.203 nan 4.420 nan 0.000 0.274 450 P C 0.150 177.426 177.300 -0.040 0.000 1.231 450 P CA -0.267 62.800 63.100 -0.054 0.000 0.790 450 P CB 0.759 32.432 31.700 -0.045 0.000 0.951 451 G N 0.403 109.181 108.800 -0.036 0.000 2.634 451 G HA2 0.107 4.076 3.960 0.016 0.000 0.255 451 G HA3 0.107 4.076 3.960 0.016 0.000 0.255 451 G C 1.144 176.033 174.900 -0.019 0.000 1.205 451 G CA -0.151 44.935 45.100 -0.024 0.000 0.884 451 G HN 0.457 nan 8.290 nan 0.000 0.549 452 T N -0.695 113.851 114.554 -0.013 0.000 2.665 452 T HA -0.151 4.209 4.350 0.016 0.000 0.268 452 T C 0.974 175.668 174.700 -0.011 0.000 1.035 452 T CA 1.657 63.751 62.100 -0.010 0.000 1.151 452 T CB -0.295 68.569 68.868 -0.006 0.000 0.862 452 T HN 0.524 nan 8.240 nan 0.000 0.438 453 D N 0.764 121.158 120.400 -0.010 0.000 2.325 453 D HA 0.143 4.793 4.640 0.016 0.000 0.251 453 D C -1.958 174.332 176.300 -0.016 0.000 1.196 453 D CA -2.310 51.684 54.000 -0.011 0.000 0.866 453 D CB 1.684 42.480 40.800 -0.008 0.000 1.101 453 D HN 0.123 nan 8.370 nan 0.000 0.476 454 P HA -0.042 nan 4.420 nan 0.000 0.233 454 P C 1.140 178.422 177.300 -0.029 0.000 1.167 454 P CA 0.792 63.877 63.100 -0.025 0.000 0.770 454 P CB 0.122 31.808 31.700 -0.024 0.000 0.837 455 T N -3.060 111.479 114.554 -0.024 0.000 2.788 455 T HA -0.064 4.296 4.350 0.016 0.000 0.268 455 T C 0.968 175.652 174.700 -0.027 0.000 1.044 455 T CA 1.039 63.123 62.100 -0.026 0.000 1.139 455 T CB -0.449 68.407 68.868 -0.021 0.000 0.867 455 T HN 0.153 nan 8.240 nan 0.000 0.454 456 K N 0.311 120.698 120.400 -0.021 0.000 2.209 456 K HA 0.684 5.014 4.320 0.016 0.000 0.238 456 K C -0.867 175.712 176.600 -0.034 0.000 1.028 456 K CA -0.814 55.462 56.287 -0.017 0.000 0.935 456 K CB 1.516 34.013 32.500 -0.005 0.000 1.162 456 K HN 0.051 nan 8.250 nan 0.000 0.485 457 V N 0.714 120.607 119.914 -0.036 0.000 2.962 457 V HA 0.369 4.499 4.120 0.016 0.000 0.313 457 V C -1.654 174.414 176.094 -0.044 0.000 1.099 457 V CA -0.859 61.401 62.300 -0.067 0.000 0.971 457 V CB 2.178 33.919 31.823 -0.137 0.000 1.028 457 V HN 0.668 nan 8.190 nan 0.000 0.430 458 N N 2.726 121.394 118.700 -0.053 0.000 2.399 458 N HA 0.627 5.377 4.740 0.016 0.000 0.295 458 N C -0.960 174.522 175.510 -0.046 0.000 1.048 458 N CA -0.222 52.809 53.050 -0.033 0.000 0.886 458 N CB 2.005 40.476 38.487 -0.028 0.000 1.185 458 N HN 0.473 nan 8.380 nan 0.000 0.487 459 V N 1.682 121.587 119.914 -0.015 0.000 2.483 459 V HA 0.493 4.623 4.120 0.016 0.000 0.295 459 V C -0.107 175.978 176.094 -0.013 0.000 1.035 459 V CA -0.726 61.570 62.300 -0.007 0.000 0.896 459 V CB 1.950 33.814 31.823 0.068 0.000 0.986 459 V HN 0.293 nan 8.190 nan 0.000 0.447 460 V N 4.953 124.850 119.914 -0.029 0.000 2.487 460 V HA 0.418 4.547 4.120 0.016 0.000 0.298 460 V C -0.310 175.746 176.094 -0.063 0.000 1.028 460 V CA -0.634 61.638 62.300 -0.046 0.000 0.860 460 V CB 2.078 33.871 31.823 -0.050 0.000 0.991 460 V HN 0.605 nan 8.190 nan 0.000 0.427 461 V N 5.450 125.307 119.914 -0.095 0.000 2.364 461 V HA 0.398 4.528 4.120 0.016 0.000 0.272 461 V C 0.092 176.063 176.094 -0.207 0.000 1.036 461 V CA -0.662 61.555 62.300 -0.138 0.000 0.880 461 V CB 1.097 32.824 31.823 -0.160 0.000 0.991 461 V HN 0.827 nan 8.190 nan 0.000 0.460 462 N N 3.748 122.338 118.700 -0.184 0.000 2.430 462 N HA 0.636 5.385 4.740 0.016 0.000 0.292 462 N C -0.957 174.409 175.510 -0.240 0.000 1.051 462 N CA -0.275 52.657 53.050 -0.198 0.000 0.917 462 N CB 2.578 40.998 38.487 -0.112 0.000 1.164 462 N HN 0.379 nan 8.380 nan 0.000 0.484 463 V N 1.958 121.698 119.914 -0.291 0.000 2.733 463 V HA 0.277 4.406 4.120 0.016 0.000 0.306 463 V C -0.541 175.519 176.094 -0.056 0.000 1.084 463 V CA -0.770 61.351 62.300 -0.299 0.000 0.905 463 V CB 2.481 33.925 31.823 -0.632 0.000 1.010 463 V HN 0.312 nan 8.190 nan 0.000 0.424 464 V N 4.360 124.309 119.914 0.059 0.000 2.347 464 V HA 0.382 4.511 4.120 0.016 0.000 0.280 464 V C 0.296 176.524 176.094 0.225 0.000 1.021 464 V CA -0.636 61.745 62.300 0.134 0.000 0.847 464 V CB 1.414 33.278 31.823 0.070 0.000 0.990 464 V HN 0.885 nan 8.190 nan 0.000 0.444 465 E N 2.842 123.208 120.200 0.277 0.000 2.373 465 E HA 0.208 4.567 4.350 0.016 0.000 0.267 465 E C 0.159 176.799 176.600 0.066 0.000 1.032 465 E CA -0.437 56.113 56.400 0.251 0.000 0.889 465 E CB 0.857 30.698 29.700 0.235 0.000 0.984 465 E HN 0.444 nan 8.360 nan 0.000 0.425 466 R N 1.828 122.315 120.500 -0.022 0.000 2.370 466 R HA 0.053 4.402 4.340 0.016 0.000 0.309 466 R C -0.314 175.982 176.300 -0.008 0.000 1.059 466 R CA 0.154 56.182 56.100 -0.119 0.000 0.981 466 R CB 0.539 30.689 30.300 -0.250 0.000 0.972 466 R HN 0.296 nan 8.270 nan 0.000 0.437 467 S N 3.284 118.983 115.700 -0.001 0.000 2.573 467 S HA 0.046 4.526 4.470 0.016 0.000 0.277 467 S C 1.539 176.224 174.600 0.143 0.000 1.346 467 S CA -0.490 57.750 58.200 0.066 0.000 1.034 467 S CB 0.441 63.681 63.200 0.067 0.000 0.879 467 S HN 0.651 nan 8.310 nan 0.000 0.528 468 L N 2.638 123.936 121.223 0.124 0.000 2.079 468 L HA -0.116 4.234 4.340 0.016 0.000 0.210 468 L C 2.479 179.429 176.870 0.133 0.000 1.081 468 L CA 1.163 56.085 54.840 0.136 0.000 0.752 468 L CB -0.394 41.700 42.059 0.059 0.000 0.896 468 L HN 0.646 nan 8.230 nan 0.000 0.433 469 E N -0.814 119.440 120.200 0.090 0.000 2.153 469 E HA -0.242 4.118 4.350 0.016 0.000 0.194 469 E C 2.043 178.690 176.600 0.078 0.000 0.988 469 E CA 1.004 57.447 56.400 0.072 0.000 0.811 469 E CB -0.281 29.447 29.700 0.047 0.000 0.746 469 E HN 0.556 nan 8.360 nan 0.000 0.466 470 H N -0.278 118.766 119.070 -0.043 0.000 2.428 470 H HA -0.070 4.496 4.556 0.016 0.000 0.296 470 H C 1.542 176.647 175.328 -0.371 0.000 1.062 470 H CA 1.236 57.175 56.048 -0.181 0.000 1.350 470 H CB 0.200 29.855 29.762 -0.177 0.000 1.403 470 H HN 0.292 nan 8.280 nan 0.000 0.533 471 H N -1.459 117.556 119.070 -0.092 0.000 2.489 471 H HA -0.092 4.474 4.556 0.016 0.000 0.293 471 H C 2.228 177.458 175.328 -0.162 0.000 1.066 471 H CA 1.236 57.196 56.048 -0.147 0.000 1.305 471 H CB 0.166 29.901 29.762 -0.045 0.000 1.386 471 H HN 0.388 nan 8.280 nan 0.000 0.551 472 H N -0.175 118.856 119.070 -0.066 0.000 2.482 472 H HA -0.028 4.538 4.556 0.016 0.000 0.286 472 H C 0.164 175.487 175.328 -0.009 0.000 1.017 472 H CA 0.924 56.958 56.048 -0.024 0.000 1.322 472 H CB 0.352 30.115 29.762 0.002 0.000 1.426 472 H HN 0.382 nan 8.280 nan 0.000 0.546 473 H N 0.000 119.083 119.070 0.022 0.000 2.539 473 H HA 0.000 4.566 4.556 0.016 0.000 0.296 473 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 473 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 473 H HN 0.000 nan 8.280 nan 0.000 0.496