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 3mc9_1_B 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 EGVVE 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 0.000 174.704 174.700 0.006 0.000 1.109 217 T CA 0.000 62.104 62.100 0.006 0.000 1.349 217 T CB 0.000 68.872 68.868 0.007 0.000 0.612 218 E N 2.591 122.795 120.200 0.007 0.000 2.373 218 E HA 0.347 4.700 4.350 0.006 0.000 0.267 218 E C -2.546 174.058 176.600 0.006 0.000 1.032 218 E CA -1.515 54.890 56.400 0.007 0.000 0.889 218 E CB 0.780 30.485 29.700 0.009 0.000 0.984 218 E HN 0.240 nan 8.360 nan 0.000 0.425 219 P HA 0.085 nan 4.420 nan 0.000 0.271 219 P C -0.996 176.307 177.300 0.005 0.000 1.220 219 P CA 0.038 63.140 63.100 0.004 0.000 0.768 219 P CB 0.563 32.264 31.700 0.002 0.000 0.848 220 R N 1.879 122.382 120.500 0.006 0.000 2.297 220 R HA 0.527 4.870 4.340 0.006 0.000 0.308 220 R C -0.646 175.658 176.300 0.006 0.000 1.029 220 R CA -0.531 55.574 56.100 0.008 0.000 0.929 220 R CB 0.795 31.101 30.300 0.010 0.000 1.046 220 R HN 0.205 nan 8.270 nan 0.000 0.461 221 V N 4.116 124.033 119.914 0.006 0.000 2.604 221 V HA 0.318 4.442 4.120 0.006 0.000 0.305 221 V C -0.483 175.616 176.094 0.007 0.000 1.043 221 V CA -1.130 61.172 62.300 0.004 0.000 0.888 221 V CB 1.901 33.723 31.823 -0.002 0.000 0.995 221 V HN 0.572 nan 8.190 nan 0.000 0.429 222 L N 5.220 126.447 121.223 0.007 0.000 2.462 222 L HA 0.321 4.664 4.340 0.006 0.000 0.272 222 L C -0.134 176.743 176.870 0.011 0.000 1.166 222 L CA 0.676 55.522 54.840 0.011 0.000 0.880 222 L CB 0.945 43.009 42.059 0.009 0.000 1.142 222 L HN 0.500 nan 8.230 nan 0.000 0.473 223 V N 5.573 125.498 119.914 0.019 0.000 2.406 223 V HA 0.212 4.335 4.120 0.006 0.000 0.272 223 V C 1.005 177.114 176.094 0.025 0.000 1.043 223 V CA 0.528 62.842 62.300 0.023 0.000 0.915 223 V CB 1.097 32.944 31.823 0.039 0.000 0.988 223 V HN 1.047 nan 8.190 nan 0.000 0.466 224 S N 2.823 118.535 115.700 0.019 0.000 2.483 224 S HA 0.226 4.699 4.470 0.006 0.000 0.221 224 S C 0.414 175.031 174.600 0.029 0.000 1.030 224 S CA -0.032 58.179 58.200 0.019 0.000 0.925 224 S CB 0.392 63.599 63.200 0.011 0.000 0.795 224 S HN 0.773 nan 8.310 nan 0.000 0.511 225 E N -0.168 120.054 120.200 0.036 0.000 2.363 225 E HA 0.537 4.891 4.350 0.006 0.000 0.281 225 E C -2.207 174.439 176.600 0.078 0.000 0.953 225 E CA -0.670 55.762 56.400 0.054 0.000 0.778 225 E CB 2.382 32.105 29.700 0.039 0.000 1.220 225 E HN 0.069 nan 8.360 nan 0.000 0.431 226 V N 4.605 124.602 119.914 0.138 0.000 2.487 226 V HA 0.470 4.594 4.120 0.006 0.000 0.298 226 V C -0.715 175.523 176.094 0.240 0.000 1.028 226 V CA -0.768 61.653 62.300 0.202 0.000 0.860 226 V CB 1.397 33.408 31.823 0.313 0.000 0.991 226 V HN 0.504 nan 8.190 nan 0.000 0.427 227 L N 5.237 126.554 121.223 0.158 0.000 2.354 227 L HA 0.754 5.098 4.340 0.006 0.000 0.269 227 L C -0.419 176.495 176.870 0.074 0.000 1.005 227 L CA -0.791 54.129 54.840 0.134 0.000 0.819 227 L CB 1.988 44.085 42.059 0.063 0.000 1.311 227 L HN 0.343 nan 8.230 nan 0.000 0.423 228 V N 2.582 122.515 119.914 0.032 0.000 2.531 228 V HA 0.689 4.812 4.120 0.006 0.000 0.301 228 V C -0.260 175.827 176.094 -0.011 0.000 1.034 228 V CA -0.729 61.534 62.300 -0.060 0.000 0.865 228 V CB 2.308 33.977 31.823 -0.256 0.000 0.995 228 V HN 0.951 nan 8.190 nan 0.000 0.424 229 R N 4.748 125.233 120.500 -0.025 0.000 2.707 229 R HA 0.714 5.058 4.340 0.006 0.000 0.272 229 R C -3.257 173.032 176.300 -0.019 0.000 1.011 229 R CA -1.795 54.299 56.100 -0.009 0.000 0.893 229 R CB 2.665 32.963 30.300 -0.003 0.000 1.233 229 R HN 0.427 nan 8.270 nan 0.000 0.464 230 P HA 0.024 nan 4.420 nan 0.000 0.277 230 P C -0.467 176.836 177.300 0.004 0.000 1.240 230 P CA -0.277 62.830 63.100 0.012 0.000 0.798 230 P CB 1.612 33.330 31.700 0.029 0.000 0.979 231 Q N 1.862 121.666 119.800 0.008 0.000 2.046 231 Q HA -0.041 4.302 4.340 0.006 0.000 0.200 231 Q C 0.255 176.263 176.000 0.013 0.000 0.975 231 Q CA 1.261 57.068 55.803 0.006 0.000 0.836 231 Q CB 0.092 28.838 28.738 0.012 0.000 0.896 231 Q HN 0.671 nan 8.270 nan 0.000 0.428 232 S N -2.139 113.574 115.700 0.021 0.000 2.595 232 S HA 0.744 5.217 4.470 0.006 0.000 0.281 232 S C 0.032 174.646 174.600 0.023 0.000 1.117 232 S CA -0.522 57.690 58.200 0.020 0.000 0.873 232 S CB 1.913 65.124 63.200 0.020 0.000 1.108 232 S HN 0.701 nan 8.310 nan 0.000 0.477 233 G N 1.132 109.943 108.800 0.019 0.000 2.593 233 G HA2 -0.068 3.896 3.960 0.006 0.000 0.237 233 G HA3 -0.068 3.896 3.960 0.006 0.000 0.237 233 G C -0.831 174.081 174.900 0.019 0.000 1.312 233 G CA 0.011 45.122 45.100 0.018 0.000 0.896 233 G HN 0.966 nan 8.290 nan 0.000 0.574 234 Q N -1.331 118.481 119.800 0.019 0.000 2.215 234 Q HA 0.779 5.123 4.340 0.006 0.000 0.256 234 Q C -0.444 175.573 176.000 0.027 0.000 0.972 234 Q CA -0.659 55.156 55.803 0.020 0.000 0.889 234 Q CB 1.711 30.458 28.738 0.014 0.000 1.281 234 Q HN 0.823 nan 8.270 nan 0.000 0.456 235 L N 1.591 122.832 121.223 0.030 0.000 2.305 235 L HA 0.480 4.823 4.340 0.006 0.000 0.284 235 L C -0.547 176.338 176.870 0.027 0.000 1.013 235 L CA -0.208 54.657 54.840 0.041 0.000 0.819 235 L CB 1.358 43.447 42.059 0.051 0.000 1.227 235 L HN 0.810 nan 8.230 nan 0.000 0.417 236 T N 2.587 117.147 114.554 0.011 0.000 2.903 236 T HA 0.213 4.566 4.350 0.006 0.000 0.314 236 T C -1.864 172.838 174.700 0.004 0.000 1.078 236 T CA -0.920 61.175 62.100 -0.007 0.000 1.114 236 T CB 0.466 69.310 68.868 -0.039 0.000 0.987 236 T HN 0.537 nan 8.240 nan 0.000 0.548 237 P HA -0.006 nan 4.420 nan 0.000 0.218 237 P C 1.260 178.563 177.300 0.005 0.000 1.149 237 P CA 0.796 63.905 63.100 0.015 0.000 0.817 237 P CB 0.078 31.783 31.700 0.008 0.000 0.785 238 E N -0.451 119.730 120.200 -0.032 0.000 2.077 238 E HA -0.108 4.245 4.350 0.006 0.000 0.193 238 E C 2.003 178.554 176.600 -0.082 0.000 0.989 238 E CA 0.992 57.352 56.400 -0.066 0.000 0.800 238 E CB -1.050 28.580 29.700 -0.116 0.000 0.746 238 E HN 0.210 nan 8.360 nan 0.000 0.452 239 L N 0.341 121.510 121.223 -0.090 0.000 2.109 239 L HA -0.108 4.235 4.340 0.006 0.000 0.207 239 L C 2.504 179.438 176.870 0.107 0.000 1.086 239 L CA 1.016 55.834 54.840 -0.036 0.000 0.760 239 L CB -0.269 41.773 42.059 -0.029 0.000 0.910 239 L HN 0.201 nan 8.230 nan 0.000 0.437 240 E N -0.075 120.173 120.200 0.079 0.000 2.058 240 E HA -0.228 4.126 4.350 0.006 0.000 0.194 240 E C 1.982 178.672 176.600 0.150 0.000 0.997 240 E CA 1.902 58.358 56.400 0.094 0.000 0.801 240 E CB 0.097 29.873 29.700 0.127 0.000 0.746 240 E HN 0.329 nan 8.360 nan 0.000 0.450 241 T N 1.170 115.810 114.554 0.144 0.000 2.720 241 T HA -0.183 4.170 4.350 0.006 0.000 0.268 241 T C 1.785 176.559 174.700 0.123 0.000 1.037 241 T CA 1.226 63.416 62.100 0.150 0.000 1.144 241 T CB -0.160 68.750 68.868 0.070 0.000 0.864 241 T HN 0.186 nan 8.240 nan 0.000 0.444 242 Q N 0.366 120.222 119.800 0.092 0.000 2.112 242 Q HA -0.085 4.259 4.340 0.006 0.000 0.206 242 Q C 2.593 178.658 176.000 0.109 0.000 0.987 242 Q CA 1.111 56.992 55.803 0.129 0.000 0.858 242 Q CB -0.771 28.072 28.738 0.175 0.000 0.905 242 Q HN 0.422 nan 8.270 nan 0.000 0.420 243 V N -0.134 119.798 119.914 0.031 0.000 2.307 243 V HA -0.248 3.876 4.120 0.006 0.000 0.245 243 V C 1.964 177.910 176.094 -0.246 0.000 1.045 243 V CA 1.669 63.848 62.300 -0.200 0.000 1.024 243 V CB -0.762 30.827 31.823 -0.390 0.000 0.651 243 V HN 0.262 nan 8.190 nan 0.000 0.449 244 Y N 0.878 121.121 120.300 -0.094 0.000 2.293 244 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 244 Y C 2.514 178.376 175.900 -0.064 0.000 1.137 244 Y CA 1.269 59.317 58.100 -0.088 0.000 1.202 244 Y CB -0.603 37.831 38.460 -0.043 0.000 0.990 244 Y HN 0.301 nan 8.280 nan 0.000 0.537 245 N N -0.273 118.497 118.700 0.115 0.000 2.149 245 N HA -0.145 4.599 4.740 0.006 0.000 0.188 245 N C 1.799 177.329 175.510 0.032 0.000 1.019 245 N CA 1.868 54.960 53.050 0.071 0.000 0.857 245 N CB -0.417 38.113 38.487 0.072 0.000 0.997 245 N HN 0.406 nan 8.380 nan 0.000 0.426 246 V N -1.362 118.547 119.914 -0.009 0.000 3.661 246 V HA 0.303 4.427 4.120 0.006 0.000 0.271 246 V C 0.933 176.980 176.094 -0.079 0.000 1.315 246 V CA -0.305 61.979 62.300 -0.027 0.000 1.072 246 V CB -0.636 31.182 31.823 -0.008 0.000 0.830 246 V HN 0.147 nan 8.190 nan 0.000 0.443 247 I N -1.647 118.836 120.570 -0.145 0.000 2.532 247 I HA 0.554 4.727 4.170 0.006 0.000 0.292 247 I C 1.340 177.423 176.117 -0.057 0.000 1.014 247 I CA -0.632 60.553 61.300 -0.192 0.000 1.340 247 I CB 1.262 38.977 38.000 -0.475 0.000 1.422 247 I HN -0.138 nan 8.210 nan 0.000 0.528 248 R N 2.194 122.685 120.500 -0.014 0.000 2.175 248 R HA 0.138 4.481 4.340 0.006 0.000 0.202 248 R C 0.360 176.695 176.300 0.059 0.000 1.018 248 R CA 0.320 56.437 56.100 0.028 0.000 1.029 248 R CB -0.281 30.038 30.300 0.032 0.000 0.959 248 R HN 0.701 nan 8.270 nan 0.000 0.480 249 T N 2.865 117.475 114.554 0.093 0.000 2.871 249 T HA 0.076 4.430 4.350 0.006 0.000 0.296 249 T C 0.119 174.905 174.700 0.143 0.000 0.998 249 T CA 0.813 62.997 62.100 0.140 0.000 1.162 249 T CB 0.553 69.571 68.868 0.250 0.000 0.947 249 T HN 0.111 nan 8.240 nan 0.000 0.536 250 Q N 2.838 122.705 119.800 0.111 0.000 2.418 250 Q HA 0.346 4.690 4.340 0.006 0.000 0.282 250 Q C -2.726 173.321 176.000 0.078 0.000 1.044 250 Q CA -2.293 53.572 55.803 0.103 0.000 0.813 250 Q CB 2.474 31.256 28.738 0.073 0.000 1.428 250 Q HN 0.301 nan 8.270 nan 0.000 0.402 251 P HA 0.057 nan 4.420 nan 0.000 0.268 251 P C 0.409 177.729 177.300 0.034 0.000 1.204 251 P CA 1.015 64.144 63.100 0.048 0.000 0.768 251 P CB 0.493 32.218 31.700 0.041 0.000 0.842 252 G N 1.432 110.248 108.800 0.028 0.000 2.175 252 G HA2 -0.190 3.773 3.960 0.006 0.000 0.244 252 G HA3 -0.190 3.773 3.960 0.006 0.000 0.244 252 G C 0.237 175.151 174.900 0.022 0.000 0.982 252 G CA -0.335 44.778 45.100 0.021 0.000 0.641 252 G HN 0.538 nan 8.290 nan 0.000 0.527 253 R N 0.416 120.933 120.500 0.028 0.000 2.892 253 R HA 0.721 5.064 4.340 0.006 0.000 0.265 253 R C 0.636 176.954 176.300 0.029 0.000 1.025 253 R CA 0.159 56.276 56.100 0.028 0.000 0.982 253 R CB 0.718 31.038 30.300 0.033 0.000 1.185 253 R HN 0.439 nan 8.270 nan 0.000 0.484 254 T N -2.374 112.195 114.554 0.025 0.000 2.847 254 T HA 0.448 4.801 4.350 0.006 0.000 0.279 254 T C 0.361 175.079 174.700 0.030 0.000 0.984 254 T CA -0.360 61.754 62.100 0.023 0.000 0.988 254 T CB 1.598 70.476 68.868 0.018 0.000 1.040 254 T HN 0.431 nan 8.240 nan 0.000 0.528 255 T N -0.251 114.319 114.554 0.027 0.000 2.838 255 T HA 0.750 5.104 4.350 0.006 0.000 0.292 255 T C -0.880 173.833 174.700 0.021 0.000 1.113 255 T CA -0.288 61.831 62.100 0.033 0.000 1.008 255 T CB 1.568 70.462 68.868 0.043 0.000 1.259 255 T HN 1.240 nan 8.240 nan 0.000 0.520 256 T N -1.069 113.499 114.554 0.024 0.000 2.865 256 T HA 0.451 4.805 4.350 0.006 0.000 0.294 256 T C 1.069 175.778 174.700 0.016 0.000 1.119 256 T CA -0.805 61.305 62.100 0.016 0.000 1.007 256 T CB 1.665 70.544 68.868 0.018 0.000 1.225 256 T HN 0.677 nan 8.240 nan 0.000 0.515 257 R N 0.543 121.049 120.500 0.009 0.000 2.096 257 R HA -0.116 4.228 4.340 0.006 0.000 0.240 257 R C 1.897 178.210 176.300 0.021 0.000 1.139 257 R CA 2.380 58.485 56.100 0.008 0.000 0.952 257 R CB -0.890 29.413 30.300 0.005 0.000 0.854 257 R HN 0.635 nan 8.270 nan 0.000 0.436 258 S N 0.409 116.124 115.700 0.024 0.000 2.428 258 S HA -0.124 4.350 4.470 0.006 0.000 0.230 258 S C 1.656 176.282 174.600 0.044 0.000 1.014 258 S CA 1.026 59.245 58.200 0.032 0.000 0.957 258 S CB -0.112 63.104 63.200 0.026 0.000 0.784 258 S HN 0.349 nan 8.310 nan 0.000 0.499 259 Q N 1.860 121.687 119.800 0.045 0.000 2.050 259 Q HA 0.010 4.353 4.340 0.006 0.000 0.202 259 Q C 1.892 177.945 176.000 0.089 0.000 0.980 259 Q CA 1.485 57.323 55.803 0.059 0.000 0.840 259 Q CB -0.668 28.103 28.738 0.055 0.000 0.898 259 Q HN 0.506 nan 8.270 nan 0.000 0.424 260 L N 0.069 121.346 121.223 0.090 0.000 2.042 260 L HA -0.242 4.101 4.340 0.006 0.000 0.210 260 L C 2.560 179.513 176.870 0.139 0.000 1.076 260 L CA 1.660 56.575 54.840 0.126 0.000 0.749 260 L CB -0.538 41.538 42.059 0.028 0.000 0.893 260 L HN 0.334 nan 8.230 nan 0.000 0.432 261 Q N 0.493 120.347 119.800 0.089 0.000 2.079 261 Q HA -0.207 4.136 4.340 0.006 0.000 0.200 261 Q C 1.975 178.035 176.000 0.099 0.000 0.974 261 Q CA 1.674 57.532 55.803 0.092 0.000 0.840 261 Q CB -0.034 28.743 28.738 0.064 0.000 0.898 261 Q HN 0.448 nan 8.270 nan 0.000 0.430 262 E N -0.139 120.110 120.200 0.081 0.000 2.110 262 E HA -0.177 4.177 4.350 0.006 0.000 0.193 262 E C 1.541 178.181 176.600 0.065 0.000 0.988 262 E CA 1.114 57.555 56.400 0.069 0.000 0.804 262 E CB -0.048 29.683 29.700 0.052 0.000 0.745 262 E HN 0.442 nan 8.360 nan 0.000 0.458 263 D N 0.811 121.256 120.400 0.076 0.000 2.123 263 D HA -0.150 4.493 4.640 0.006 0.000 0.196 263 D C 1.955 178.252 176.300 -0.005 0.000 0.992 263 D CA 0.867 54.875 54.000 0.013 0.000 0.833 263 D CB -0.225 40.604 40.800 0.048 0.000 0.954 263 D HN 0.183 nan 8.370 nan 0.000 0.455 264 I N 1.078 121.718 120.570 0.118 0.000 2.163 264 I HA -0.278 3.896 4.170 0.006 0.000 0.243 264 I C 1.884 178.093 176.117 0.152 0.000 1.085 264 I CA 0.894 62.259 61.300 0.108 0.000 1.347 264 I CB -0.222 37.879 38.000 0.168 0.000 1.044 264 I HN -0.036 nan 8.210 nan 0.000 0.408 265 N N 1.160 119.974 118.700 0.190 0.000 2.166 265 N HA -0.135 4.608 4.740 0.006 0.000 0.186 265 N C 1.864 177.475 175.510 0.169 0.000 1.019 265 N CA 1.567 54.751 53.050 0.223 0.000 0.856 265 N CB -0.464 38.100 38.487 0.129 0.000 0.993 265 N HN 0.368 nan 8.380 nan 0.000 0.426 266 A N 1.149 124.020 122.820 0.084 0.000 1.902 266 A HA -0.047 4.276 4.320 0.006 0.000 0.217 266 A C 2.312 179.927 177.584 0.052 0.000 1.181 266 A CA 0.861 52.928 52.037 0.050 0.000 0.623 266 A CB -0.630 18.371 19.000 0.002 0.000 0.818 266 A HN 0.209 nan 8.150 nan 0.000 0.443 267 I N -1.944 118.616 120.570 -0.017 0.000 2.179 267 I HA -0.236 3.938 4.170 0.006 0.000 0.242 267 I C 2.225 178.410 176.117 0.113 0.000 1.088 267 I CA 1.282 62.545 61.300 -0.062 0.000 1.357 267 I CB -0.417 37.376 38.000 -0.346 0.000 1.051 267 I HN 0.261 nan 8.210 nan 0.000 0.409 268 F N 1.292 121.298 119.950 0.093 0.000 2.161 268 F HA -0.140 4.390 4.527 0.005 0.000 0.300 268 F C 2.530 178.390 175.800 0.100 0.000 1.089 268 F CA 1.534 59.613 58.000 0.131 0.000 1.282 268 F CB -1.244 37.800 39.000 0.073 0.000 1.010 268 F HN 0.033 nan 8.300 nan 0.000 0.485 269 G N -0.985 107.973 108.800 0.264 0.000 2.448 269 G HA2 -0.279 3.684 3.960 0.006 0.000 0.219 269 G HA3 -0.279 3.684 3.960 0.006 0.000 0.219 269 G C 1.682 176.638 174.900 0.094 0.000 1.127 269 G CA 1.448 46.633 45.100 0.142 0.000 0.766 269 G HN 0.429 nan 8.290 nan 0.000 0.552 270 T N -2.404 112.231 114.554 0.135 0.000 2.915 270 T HA 0.255 4.609 4.350 0.006 0.000 0.269 270 T C 2.144 176.739 174.700 -0.176 0.000 1.071 270 T CA 1.242 63.388 62.100 0.078 0.000 1.132 270 T CB -0.249 68.797 68.868 0.296 0.000 0.878 270 T HN 1.386 nan 8.240 nan 0.000 0.479 271 G N 0.334 109.080 108.800 -0.091 0.000 2.217 271 G HA2 -0.229 3.735 3.960 0.006 0.000 0.246 271 G HA3 -0.229 3.735 3.960 0.006 0.000 0.246 271 G C 0.529 175.228 174.900 -0.334 0.000 0.990 271 G CA 0.149 45.109 45.100 -0.233 0.000 0.627 271 G HN 0.524 nan 8.290 nan 0.000 0.522 272 F N 0.320 120.122 119.950 -0.246 0.000 2.811 272 F HA 0.508 5.038 4.527 0.005 0.000 0.301 272 F C 0.745 176.082 175.800 -0.772 0.000 1.151 272 F CA -0.023 57.616 58.000 -0.602 0.000 1.412 272 F CB 0.031 38.482 39.000 -0.916 0.000 1.113 272 F HN 0.094 nan 8.300 nan 0.000 0.579 273 F N -1.303 118.740 119.950 0.156 0.000 2.565 273 F HA 0.300 4.832 4.527 0.008 0.000 0.313 273 F C 1.104 176.991 175.800 0.144 0.000 1.091 273 F CA -1.085 56.962 58.000 0.079 0.000 0.915 273 F CB 1.434 40.389 39.000 -0.075 0.000 1.208 273 F HN -0.265 nan 8.300 nan 0.000 0.453 274 S N 0.169 116.056 115.700 0.313 0.000 2.486 274 S HA 0.255 4.729 4.470 0.006 0.000 0.220 274 S C 0.073 174.902 174.600 0.382 0.000 1.011 274 S CA 0.049 58.436 58.200 0.311 0.000 0.921 274 S CB -0.113 63.197 63.200 0.183 0.000 0.785 274 S HN 0.619 nan 8.310 nan 0.000 0.517 275 N N 0.589 119.414 118.700 0.208 0.000 2.336 275 N HA 0.530 5.273 4.740 0.006 0.000 0.290 275 N C -2.004 173.381 175.510 -0.207 0.000 1.058 275 N CA -0.372 52.749 53.050 0.118 0.000 0.865 275 N CB 2.646 41.202 38.487 0.114 0.000 1.581 275 N HN 0.014 nan 8.380 nan 0.000 0.480 276 V N 1.543 121.247 119.914 -0.350 0.000 2.686 276 V HA 0.477 4.600 4.120 0.006 0.000 0.306 276 V C -0.495 175.528 176.094 -0.119 0.000 1.065 276 V CA -0.732 61.323 62.300 -0.409 0.000 0.894 276 V CB 2.089 33.429 31.823 -0.804 0.000 1.004 276 V HN 0.776 nan 8.190 nan 0.000 0.424 277 Q N 3.378 123.133 119.800 -0.075 0.000 2.501 277 Q HA 0.920 5.263 4.340 0.006 0.000 0.288 277 Q C -1.312 174.646 176.000 -0.069 0.000 1.051 277 Q CA -0.996 54.790 55.803 -0.028 0.000 0.788 277 Q CB 2.698 31.421 28.738 -0.025 0.000 1.469 277 Q HN 0.917 nan 8.270 nan 0.000 0.416 278 A N 1.020 123.758 122.820 -0.136 0.000 2.318 278 A HA 0.649 4.973 4.320 0.006 0.000 0.317 278 A C -0.919 176.509 177.584 -0.261 0.000 1.159 278 A CA -0.596 51.221 52.037 -0.367 0.000 0.799 278 A CB 1.796 20.494 19.000 -0.503 0.000 1.194 278 A HN 0.546 nan 8.150 nan 0.000 0.479 279 S N 4.246 119.781 115.700 -0.275 0.000 2.601 279 S HA 0.675 5.148 4.470 0.006 0.000 0.312 279 S C -2.842 171.653 174.600 -0.175 0.000 1.107 279 S CA -1.385 56.711 58.200 -0.173 0.000 1.129 279 S CB 0.724 63.851 63.200 -0.123 0.000 0.982 279 S HN 0.580 nan 8.310 nan 0.000 0.469 280 P HA 0.391 nan 4.420 nan 0.000 0.290 280 P C -1.290 175.964 177.300 -0.078 0.000 1.275 280 P CA -0.476 62.551 63.100 -0.121 0.000 0.841 280 P CB 1.054 32.689 31.700 -0.109 0.000 1.042 281 E N 1.824 121.986 120.200 -0.063 0.000 2.235 281 E HA 0.165 4.518 4.350 0.006 0.000 0.252 281 E C -1.210 175.371 176.600 -0.033 0.000 0.886 281 E CA -0.526 55.848 56.400 -0.043 0.000 0.767 281 E CB 0.869 30.546 29.700 -0.039 0.000 1.205 281 E HN 0.248 nan 8.360 nan 0.000 0.421 282 D N 4.124 124.508 120.400 -0.027 0.000 2.336 282 D HA 0.105 4.748 4.640 0.006 0.000 0.249 282 D C -0.434 175.858 176.300 -0.014 0.000 1.213 282 D CA 0.308 54.297 54.000 -0.020 0.000 0.870 282 D CB 1.056 41.845 40.800 -0.018 0.000 1.076 282 D HN 0.528 nan 8.370 nan 0.000 0.483 283 T N 0.881 115.428 114.554 -0.011 0.000 2.940 283 T HA 0.511 4.864 4.350 0.006 0.000 0.288 283 T C -1.866 172.831 174.700 -0.005 0.000 1.045 283 T CA -1.593 60.502 62.100 -0.008 0.000 1.018 283 T CB 1.715 70.579 68.868 -0.007 0.000 1.151 283 T HN -0.030 nan 8.240 nan 0.000 0.529 284 P HA 0.037 nan 4.420 nan 0.000 0.221 284 P C 1.122 178.421 177.300 -0.001 0.000 1.145 284 P CA 0.412 63.511 63.100 -0.002 0.000 0.795 284 P CB 0.042 31.741 31.700 -0.002 0.000 0.775 285 L N -2.561 118.661 121.223 -0.001 0.000 2.446 285 L HA 0.355 4.698 4.340 0.006 0.000 0.219 285 L C 1.277 178.148 176.870 0.002 0.000 1.116 285 L CA 0.896 55.737 54.840 0.001 0.000 0.844 285 L CB -1.023 41.037 42.059 0.002 0.000 0.970 285 L HN 0.030 nan 8.230 nan 0.000 0.457 286 G N -1.780 107.020 108.800 0.001 0.000 2.353 286 G HA2 0.062 4.025 3.960 0.006 0.000 0.424 286 G HA3 0.062 4.025 3.960 0.006 0.000 0.424 286 G C -1.432 173.467 174.900 -0.003 0.000 1.320 286 G CA -0.666 44.434 45.100 0.001 0.000 0.995 286 G HN -0.235 nan 8.290 nan 0.000 0.580 287 V N 1.057 120.969 119.914 -0.004 0.000 2.461 287 V HA 0.457 4.580 4.120 0.006 0.000 0.275 287 V C 0.756 176.842 176.094 -0.014 0.000 1.047 287 V CA -0.239 62.053 62.300 -0.014 0.000 0.955 287 V CB 1.117 32.928 31.823 -0.021 0.000 0.988 287 V HN 0.617 nan 8.190 nan 0.000 0.471 288 R N 3.843 124.330 120.500 -0.022 0.000 2.198 288 R HA 0.514 4.858 4.340 0.006 0.000 0.339 288 R C -1.082 175.182 176.300 -0.060 0.000 1.020 288 R CA -0.461 55.625 56.100 -0.023 0.000 0.864 288 R CB 1.234 31.524 30.300 -0.016 0.000 1.105 288 R HN 0.507 nan 8.270 nan 0.000 0.463 289 V N 2.735 122.604 119.914 -0.076 0.000 2.370 289 V HA 0.182 4.305 4.120 0.006 0.000 0.279 289 V C 0.049 176.017 176.094 -0.211 0.000 1.029 289 V CA -0.441 61.744 62.300 -0.192 0.000 0.870 289 V CB 1.655 33.326 31.823 -0.253 0.000 0.984 289 V HN 0.714 nan 8.190 nan 0.000 0.451 290 S N 5.406 120.955 115.700 -0.253 0.000 2.429 290 S HA 0.619 5.092 4.470 0.006 0.000 0.302 290 S C -0.582 173.821 174.600 -0.329 0.000 1.115 290 S CA -0.299 57.788 58.200 -0.188 0.000 1.095 290 S CB 0.389 63.521 63.200 -0.112 0.000 0.987 290 S HN 0.457 nan 8.310 nan 0.000 0.474 291 F N 3.098 122.965 119.950 -0.138 0.000 2.404 291 F HA 0.438 4.967 4.527 0.003 0.000 0.358 291 F C 0.401 176.085 175.800 -0.194 0.000 1.120 291 F CA -0.601 57.288 58.000 -0.186 0.000 1.144 291 F CB 0.473 39.320 39.000 -0.256 0.000 1.133 291 F HN 0.361 nan 8.300 nan 0.000 0.495 292 I N 5.565 126.112 120.570 -0.039 0.000 2.328 292 I HA 0.369 4.543 4.170 0.006 0.000 0.287 292 I C -0.592 175.452 176.117 -0.122 0.000 1.012 292 I CA -0.944 60.314 61.300 -0.071 0.000 1.195 292 I CB 0.974 38.938 38.000 -0.060 0.000 1.350 292 I HN 0.300 nan 8.210 nan 0.000 0.464 293 V N 3.226 123.046 119.914 -0.156 0.000 2.715 293 V HA 0.604 4.727 4.120 0.006 0.000 0.310 293 V C -0.630 175.441 176.094 -0.040 0.000 1.054 293 V CA -0.718 61.430 62.300 -0.253 0.000 0.928 293 V CB 1.853 33.299 31.823 -0.629 0.000 1.007 293 V HN 0.713 nan 8.190 nan 0.000 0.437 294 Q N 4.699 124.531 119.800 0.053 0.000 2.413 294 Q HA 0.578 4.922 4.340 0.006 0.000 0.258 294 Q C -2.855 173.318 176.000 0.287 0.000 1.037 294 Q CA -2.190 53.698 55.803 0.141 0.000 0.764 294 Q CB 1.751 30.546 28.738 0.095 0.000 1.217 294 Q HN 0.661 nan 8.270 nan 0.000 0.490 295 P HA 0.010 nan 4.420 nan 0.000 0.266 295 P C -0.522 176.832 177.300 0.090 0.000 1.195 295 P CA -0.002 63.201 63.100 0.173 0.000 0.768 295 P CB 0.555 32.308 31.700 0.088 0.000 0.838 296 N N 3.477 122.199 118.700 0.037 0.000 2.374 296 N HA 0.071 4.815 4.740 0.006 0.000 0.241 296 N C -1.984 173.545 175.510 0.033 0.000 1.262 296 N CA -0.823 52.253 53.050 0.044 0.000 0.880 296 N CB -0.710 37.797 38.487 0.033 0.000 1.105 296 N HN 0.366 nan 8.380 nan 0.000 0.438 297 P HA 0.051 nan 4.420 nan 0.000 0.272 297 P C -0.304 177.008 177.300 0.019 0.000 1.240 297 P CA -0.333 62.778 63.100 0.019 0.000 0.791 297 P CB 0.602 32.308 31.700 0.010 0.000 0.978 298 V N 2.224 122.146 119.914 0.014 0.000 2.540 298 V HA -0.121 4.002 4.120 0.006 0.000 0.297 298 V C 1.079 177.179 176.094 0.010 0.000 1.024 298 V CA 0.108 62.420 62.300 0.019 0.000 1.105 298 V CB -0.135 31.696 31.823 0.013 0.000 0.938 298 V HN 0.397 nan 8.190 nan 0.000 0.482 299 L N 6.018 127.261 121.223 0.033 0.000 2.418 299 L HA 0.215 4.559 4.340 0.006 0.000 0.274 299 L C 1.263 178.108 176.870 -0.043 0.000 1.135 299 L CA 1.162 56.015 54.840 0.021 0.000 0.870 299 L CB 1.231 43.351 42.059 0.102 0.000 1.154 299 L HN 0.826 nan 8.230 nan 0.000 0.462 300 S N 3.304 118.904 115.700 -0.165 0.000 2.527 300 S HA 0.267 4.740 4.470 0.006 0.000 0.227 300 S C 0.220 174.395 174.600 -0.708 0.000 1.059 300 S CA 0.265 58.279 58.200 -0.310 0.000 0.919 300 S CB -0.001 63.086 63.200 -0.188 0.000 0.805 300 S HN 0.721 nan 8.310 nan 0.000 0.500 301 K N -0.358 119.696 120.400 -0.577 0.000 2.625 301 K HA 0.608 4.932 4.320 0.006 0.000 0.284 301 K C -2.067 174.408 176.600 -0.209 0.000 0.984 301 K CA -1.011 54.873 56.287 -0.672 0.000 0.865 301 K CB 1.453 33.690 32.500 -0.438 0.000 1.468 301 K HN -0.068 nan 8.250 nan 0.000 0.407 302 V N 1.698 121.611 119.914 -0.003 0.000 2.384 302 V HA 0.356 4.480 4.120 0.006 0.000 0.287 302 V C -0.641 175.432 176.094 -0.035 0.000 1.020 302 V CA -0.524 61.716 62.300 -0.099 0.000 0.850 302 V CB 1.259 32.863 31.823 -0.365 0.000 0.987 302 V HN 0.736 nan 8.190 nan 0.000 0.436 303 E N 4.497 124.657 120.200 -0.066 0.000 2.171 303 E HA 0.556 4.909 4.350 0.006 0.000 0.271 303 E C -1.055 175.533 176.600 -0.019 0.000 0.916 303 E CA -0.628 55.758 56.400 -0.023 0.000 0.774 303 E CB 2.626 32.308 29.700 -0.029 0.000 1.128 303 E HN 0.550 nan 8.360 nan 0.000 0.403 304 I N 2.614 123.196 120.570 0.021 0.000 2.331 304 I HA 0.110 4.284 4.170 0.006 0.000 0.292 304 I C 0.063 176.198 176.117 0.031 0.000 0.998 304 I CA -0.284 61.041 61.300 0.042 0.000 1.267 304 I CB 1.164 39.220 38.000 0.095 0.000 1.386 304 I HN 0.342 nan 8.210 nan 0.000 0.476 305 Q N 6.362 126.175 119.800 0.021 0.000 2.394 305 Q HA 0.564 4.907 4.340 0.006 0.000 0.259 305 Q C -0.869 175.141 176.000 0.016 0.000 1.021 305 Q CA -0.748 55.063 55.803 0.013 0.000 0.805 305 Q CB 1.538 30.276 28.738 0.000 0.000 1.226 305 Q HN 0.808 nan 8.270 nan 0.000 0.476 306 A N 4.385 127.219 122.820 0.022 0.000 2.401 306 A HA 0.294 4.618 4.320 0.006 0.000 0.259 306 A C -0.133 177.453 177.584 0.003 0.000 1.103 306 A CA -0.279 51.770 52.037 0.019 0.000 0.789 306 A CB 0.213 19.230 19.000 0.028 0.000 1.035 306 A HN 0.990 nan 8.150 nan 0.000 0.491 307 N N 0.368 119.062 118.700 -0.010 0.000 2.608 307 N HA -0.103 4.640 4.740 0.006 0.000 0.273 307 N C -2.699 172.807 175.510 -0.005 0.000 1.133 307 N CA 1.005 54.049 53.050 -0.009 0.000 0.726 307 N CB -1.471 37.016 38.487 0.000 0.000 0.890 307 N HN 0.587 nan 8.380 nan 0.000 0.548 308 P HA 0.208 nan 4.420 nan 0.000 0.271 308 P C 1.109 178.406 177.300 -0.006 0.000 1.218 308 P CA 1.032 64.127 63.100 -0.008 0.000 0.780 308 P CB 0.739 32.433 31.700 -0.011 0.000 0.901 309 G N 0.908 109.705 108.800 -0.004 0.000 2.176 309 G HA2 -0.202 3.761 3.960 0.006 0.000 0.253 309 G HA3 -0.202 3.761 3.960 0.006 0.000 0.253 309 G C 0.310 175.210 174.900 -0.001 0.000 0.979 309 G CA 0.658 45.757 45.100 -0.003 0.000 0.641 309 G HN 0.949 nan 8.290 nan 0.000 0.530 310 T N -3.285 111.269 114.554 0.000 0.000 2.565 310 T HA 0.631 4.984 4.350 0.006 0.000 0.266 310 T C 0.510 175.212 174.700 0.004 0.000 0.905 310 T CA 0.537 62.639 62.100 0.003 0.000 1.122 310 T CB 1.360 70.231 68.868 0.005 0.000 1.437 310 T HN 0.623 nan 8.240 nan 0.000 0.506 311 N N -0.904 117.799 118.700 0.006 0.000 2.081 311 N HA 0.138 4.882 4.740 0.006 0.000 0.230 311 N C -0.490 175.025 175.510 0.009 0.000 1.351 311 N CA -0.222 52.832 53.050 0.006 0.000 0.840 311 N CB -0.038 38.453 38.487 0.006 0.000 1.189 311 N HN 0.421 nan 8.380 nan 0.000 0.503 312 V N 2.975 122.896 119.914 0.011 0.000 2.434 312 V HA 0.153 4.276 4.120 0.006 0.000 0.281 312 V C -1.898 174.204 176.094 0.013 0.000 1.005 312 V CA -0.560 61.749 62.300 0.016 0.000 1.089 312 V CB -0.299 31.537 31.823 0.022 0.000 0.978 312 V HN 0.084 nan 8.190 nan 0.000 0.474 313 P HA 0.085 nan 4.420 nan 0.000 0.270 313 P C 0.178 177.481 177.300 0.004 0.000 1.223 313 P CA -0.076 63.029 63.100 0.008 0.000 0.785 313 P CB 0.429 32.133 31.700 0.007 0.000 0.923 314 S N 0.645 116.347 115.700 0.004 0.000 2.558 314 S HA -0.029 4.445 4.470 0.006 0.000 0.293 314 S C 1.296 175.876 174.600 -0.034 0.000 1.292 314 S CA -0.323 57.877 58.200 0.001 0.000 1.063 314 S CB -0.173 63.033 63.200 0.011 0.000 0.831 314 S HN 0.239 nan 8.310 nan 0.000 0.499 315 V N 5.803 125.667 119.914 -0.083 0.000 3.306 315 V HA 0.195 4.318 4.120 0.006 0.000 0.264 315 V C 0.744 176.730 176.094 -0.179 0.000 1.149 315 V CA 0.754 62.948 62.300 -0.176 0.000 1.143 315 V CB -0.398 31.125 31.823 -0.500 0.000 0.767 315 V HN 0.657 nan 8.190 nan 0.000 0.476 316 L N 0.725 121.849 121.223 -0.166 0.000 2.379 316 L HA 0.397 4.740 4.340 0.006 0.000 0.269 316 L C -2.006 174.795 176.870 -0.114 0.000 1.084 316 L CA -1.854 52.862 54.840 -0.205 0.000 0.802 316 L CB 0.819 42.668 42.059 -0.350 0.000 1.175 316 L HN 0.042 nan 8.230 nan 0.000 0.448 317 P HA 0.004 nan 4.420 nan 0.000 0.264 317 P C 0.087 177.359 177.300 -0.047 0.000 1.183 317 P CA 0.072 63.136 63.100 -0.060 0.000 0.763 317 P CB 0.484 32.150 31.700 -0.056 0.000 0.807 318 Q N 2.648 122.433 119.800 -0.025 0.000 2.156 318 Q HA -0.273 4.070 4.340 0.006 0.000 0.211 318 Q C 1.759 177.758 176.000 -0.001 0.000 0.995 318 Q CA 2.228 58.025 55.803 -0.010 0.000 0.877 318 Q CB -0.560 28.176 28.738 -0.003 0.000 0.920 318 Q HN 0.601 nan 8.270 nan 0.000 0.416 319 A N 0.102 122.918 122.820 -0.006 0.000 2.235 319 A HA -0.054 4.270 4.320 0.006 0.000 0.208 319 A C 1.905 179.489 177.584 0.000 0.000 1.172 319 A CA 0.942 52.980 52.037 0.003 0.000 0.786 319 A CB -0.327 18.669 19.000 -0.005 0.000 0.804 319 A HN 0.292 nan 8.150 nan 0.000 0.479 320 T N 0.621 115.165 114.554 -0.017 0.000 2.622 320 T HA -0.132 4.221 4.350 0.006 0.000 0.266 320 T C 2.339 177.054 174.700 0.026 0.000 1.047 320 T CA 1.792 63.872 62.100 -0.034 0.000 1.159 320 T CB -0.526 68.289 68.868 -0.089 0.000 0.863 320 T HN 0.632 nan 8.240 nan 0.000 0.422 321 A N 1.923 124.800 122.820 0.096 0.000 1.903 321 A HA -0.248 4.076 4.320 0.006 0.000 0.219 321 A C 2.143 179.891 177.584 0.274 0.000 1.191 321 A CA 2.329 54.514 52.037 0.247 0.000 0.638 321 A CB -0.919 18.197 19.000 0.192 0.000 0.823 321 A HN 0.408 nan 8.150 nan 0.000 0.451 322 D N -1.001 119.496 120.400 0.162 0.000 2.123 322 D HA -0.051 4.592 4.640 0.006 0.000 0.200 322 D C 2.006 178.298 176.300 -0.013 0.000 0.976 322 D CA 1.142 55.213 54.000 0.119 0.000 0.831 322 D CB -0.343 40.538 40.800 0.134 0.000 0.974 322 D HN 0.626 nan 8.370 nan 0.000 0.469 323 E N 0.026 120.213 120.200 -0.021 0.000 2.070 323 E HA -0.181 4.172 4.350 0.006 0.000 0.197 323 E C 2.207 178.726 176.600 -0.135 0.000 1.004 323 E CA 0.778 57.134 56.400 -0.073 0.000 0.805 323 E CB -0.056 29.605 29.700 -0.065 0.000 0.744 323 E HN 0.325 nan 8.360 nan 0.000 0.451 324 I N -0.605 119.865 120.570 -0.168 0.000 2.202 324 I HA -0.221 3.952 4.170 0.006 0.000 0.242 324 I C 1.635 177.465 176.117 -0.479 0.000 1.091 324 I CA 1.112 62.181 61.300 -0.384 0.000 1.368 324 I CB -0.036 37.603 38.000 -0.601 0.000 1.058 324 I HN 0.059 nan 8.210 nan 0.000 0.410 325 F N -0.282 119.579 119.950 -0.149 0.000 2.717 325 F HA 0.197 4.727 4.527 0.005 0.000 0.297 325 F C 2.184 177.641 175.800 -0.571 0.000 1.113 325 F CA -0.168 57.712 58.000 -0.201 0.000 1.319 325 F CB -0.369 38.611 39.000 -0.033 0.000 1.097 325 F HN -0.212 nan 8.300 nan 0.000 0.595 326 R N 1.246 121.382 120.500 -0.606 0.000 2.301 326 R HA -0.362 3.981 4.340 0.006 0.000 0.250 326 R C 2.139 178.112 176.300 -0.546 0.000 1.102 326 R CA 2.465 58.094 56.100 -0.785 0.000 0.933 326 R CB -0.797 29.312 30.300 -0.317 0.000 0.955 326 R HN 0.282 nan 8.270 nan 0.000 0.439 327 A N -0.547 122.111 122.820 -0.270 0.000 2.121 327 A HA -0.133 4.190 4.320 0.006 0.000 0.218 327 A C 1.746 179.298 177.584 -0.054 0.000 1.154 327 A CA 1.430 53.392 52.037 -0.126 0.000 0.679 327 A CB -0.184 18.763 19.000 -0.089 0.000 0.795 327 A HN 0.604 nan 8.150 nan 0.000 0.458 328 Q N -1.319 118.455 119.800 -0.043 0.000 2.408 328 Q HA 0.076 4.419 4.340 0.006 0.000 0.205 328 Q C -0.550 175.581 176.000 0.218 0.000 0.919 328 Q CA -0.295 55.563 55.803 0.092 0.000 0.932 328 Q CB 0.144 28.971 28.738 0.148 0.000 1.058 328 Q HN 0.667 nan 8.270 nan 0.000 0.517 329 Y N 0.571 120.908 120.300 0.060 0.000 2.597 329 Y HA 0.169 4.722 4.550 0.005 0.000 0.336 329 Y C 1.641 177.560 175.900 0.031 0.000 1.216 329 Y CA 0.897 59.023 58.100 0.042 0.000 1.463 329 Y CB 0.117 38.601 38.460 0.039 0.000 1.303 329 Y HN 0.323 nan 8.280 nan 0.000 0.576 330 G N 1.877 110.780 108.800 0.172 0.000 2.199 330 G HA2 -0.247 3.716 3.960 0.006 0.000 0.254 330 G HA3 -0.247 3.716 3.960 0.006 0.000 0.254 330 G C 0.215 175.159 174.900 0.074 0.000 0.982 330 G CA 0.077 45.233 45.100 0.095 0.000 0.632 330 G HN 0.521 nan 8.290 nan 0.000 0.529 331 K N -0.334 120.120 120.400 0.091 0.000 2.306 331 K HA 0.681 5.004 4.320 0.006 0.000 0.236 331 K C 0.321 176.968 176.600 0.077 0.000 1.013 331 K CA -1.148 55.184 56.287 0.075 0.000 0.857 331 K CB 2.236 34.786 32.500 0.084 0.000 1.214 331 K HN 0.194 nan 8.250 nan 0.000 0.449 332 I N 2.562 123.175 120.570 0.071 0.000 2.821 332 I HA -0.133 4.040 4.170 0.006 0.000 0.294 332 I C -0.250 175.934 176.117 0.111 0.000 1.210 332 I CA -0.215 61.134 61.300 0.081 0.000 1.430 332 I CB 0.303 38.348 38.000 0.074 0.000 1.356 332 I HN 0.402 nan 8.210 nan 0.000 0.563 333 L N 9.388 130.656 121.223 0.075 0.000 2.513 333 L HA 0.089 4.432 4.340 0.006 0.000 0.272 333 L C -0.125 176.759 176.870 0.024 0.000 1.187 333 L CA 0.736 55.607 54.840 0.052 0.000 0.895 333 L CB -0.087 41.988 42.059 0.027 0.000 1.147 333 L HN 0.672 nan 8.230 nan 0.000 0.483 334 N N 5.018 123.699 118.700 -0.031 0.000 2.407 334 N HA 0.191 4.934 4.740 0.006 0.000 0.277 334 N C 0.604 176.028 175.510 -0.144 0.000 0.995 334 N CA -0.470 52.448 53.050 -0.221 0.000 0.903 334 N CB 1.277 39.535 38.487 -0.382 0.000 1.218 334 N HN 0.808 nan 8.380 nan 0.000 0.487 335 L N 3.108 124.246 121.223 -0.143 0.000 2.291 335 L HA -0.018 4.326 4.340 0.006 0.000 0.214 335 L C 2.214 179.052 176.870 -0.054 0.000 1.120 335 L CA 0.740 55.543 54.840 -0.061 0.000 0.799 335 L CB -0.024 42.019 42.059 -0.027 0.000 0.925 335 L HN 0.464 nan 8.230 nan 0.000 0.446 336 R N 0.037 120.474 120.500 -0.106 0.000 2.057 336 R HA -0.119 4.225 4.340 0.006 0.000 0.229 336 R C 1.883 178.163 176.300 -0.034 0.000 1.136 336 R CA 1.451 57.508 56.100 -0.071 0.000 0.952 336 R CB -0.346 29.891 30.300 -0.105 0.000 0.848 336 R HN 0.237 nan 8.270 nan 0.000 0.430 337 D N 0.956 121.328 120.400 -0.047 0.000 2.149 337 D HA -0.180 4.464 4.640 0.006 0.000 0.198 337 D C 1.834 178.180 176.300 0.076 0.000 0.990 337 D CA 0.854 54.857 54.000 0.004 0.000 0.839 337 D CB -0.170 40.634 40.800 0.006 0.000 0.948 337 D HN 0.119 nan 8.370 nan 0.000 0.460 338 L N 0.405 121.683 121.223 0.091 0.000 2.046 338 L HA -0.201 4.142 4.340 0.006 0.000 0.208 338 L C 2.273 179.267 176.870 0.207 0.000 1.077 338 L CA 1.323 56.278 54.840 0.191 0.000 0.747 338 L CB -0.142 41.963 42.059 0.078 0.000 0.896 338 L HN 0.015 nan 8.230 nan 0.000 0.432 339 Q N 0.064 119.922 119.800 0.097 0.000 2.096 339 Q HA -0.224 4.119 4.340 0.006 0.000 0.204 339 Q C 2.037 178.078 176.000 0.069 0.000 0.982 339 Q CA 1.497 57.345 55.803 0.075 0.000 0.850 339 Q CB -0.211 28.546 28.738 0.031 0.000 0.901 339 Q HN 0.477 nan 8.270 nan 0.000 0.422 340 E N -0.764 119.462 120.200 0.042 0.000 2.085 340 E HA -0.134 4.220 4.350 0.006 0.000 0.194 340 E C 1.941 178.520 176.600 -0.035 0.000 0.994 340 E CA 1.249 57.650 56.400 0.002 0.000 0.801 340 E CB -0.592 29.098 29.700 -0.016 0.000 0.743 340 E HN 0.493 nan 8.360 nan 0.000 0.453 341 G N 1.360 110.138 108.800 -0.036 0.000 2.440 341 G HA2 -0.237 3.726 3.960 0.006 0.000 0.218 341 G HA3 -0.237 3.726 3.960 0.006 0.000 0.218 341 G C 1.764 176.598 174.900 -0.110 0.000 1.154 341 G CA 0.724 45.629 45.100 -0.325 0.000 0.767 341 G HN 0.221 nan 8.290 nan 0.000 0.552 342 I N 0.186 120.877 120.570 0.202 0.000 2.361 342 I HA -0.129 4.044 4.170 0.006 0.000 0.251 342 I C 2.605 178.785 176.117 0.105 0.000 1.133 342 I CA 0.829 62.264 61.300 0.224 0.000 1.413 342 I CB -0.030 38.086 38.000 0.193 0.000 1.073 342 I HN -0.000 nan 8.210 nan 0.000 0.424 343 K N 0.642 121.071 120.400 0.049 0.000 2.026 343 K HA -0.209 4.115 4.320 0.006 0.000 0.208 343 K C 1.915 178.521 176.600 0.009 0.000 1.048 343 K CA 1.352 57.655 56.287 0.027 0.000 0.929 343 K CB -0.613 31.893 32.500 0.009 0.000 0.713 343 K HN 0.215 nan 8.250 nan 0.000 0.439 344 E N 1.255 121.429 120.200 -0.043 0.000 2.077 344 E HA -0.120 4.233 4.350 0.006 0.000 0.193 344 E C 1.922 178.496 176.600 -0.043 0.000 0.989 344 E CA 0.897 57.255 56.400 -0.070 0.000 0.800 344 E CB -0.369 29.242 29.700 -0.147 0.000 0.746 344 E HN 0.214 nan 8.360 nan 0.000 0.452 345 L N 0.163 121.374 121.223 -0.019 0.000 2.042 345 L HA -0.219 4.125 4.340 0.006 0.000 0.210 345 L C 2.096 179.076 176.870 0.183 0.000 1.076 345 L CA 2.103 56.984 54.840 0.067 0.000 0.749 345 L CB -0.638 41.546 42.059 0.209 0.000 0.893 345 L HN 0.309 nan 8.230 nan 0.000 0.432 346 T N -0.721 113.943 114.554 0.183 0.000 2.708 346 T HA -0.250 4.104 4.350 0.006 0.000 0.266 346 T C 1.843 176.639 174.700 0.161 0.000 1.037 346 T CA 1.636 63.858 62.100 0.204 0.000 1.146 346 T CB -0.094 68.842 68.868 0.113 0.000 0.865 346 T HN 0.277 nan 8.240 nan 0.000 0.435 347 K N 0.641 121.091 120.400 0.084 0.000 2.097 347 K HA -0.108 4.215 4.320 0.006 0.000 0.206 347 K C 2.501 179.134 176.600 0.055 0.000 1.049 347 K CA 1.191 57.512 56.287 0.057 0.000 0.933 347 K CB -0.025 32.487 32.500 0.019 0.000 0.717 347 K HN 0.094 nan 8.250 nan 0.000 0.442 348 R N -0.635 119.877 120.500 0.020 0.000 2.083 348 R HA -0.152 4.192 4.340 0.006 0.000 0.237 348 R C 2.184 178.474 176.300 -0.017 0.000 1.137 348 R CA 2.054 58.128 56.100 -0.042 0.000 0.951 348 R CB -0.490 29.725 30.300 -0.140 0.000 0.851 348 R HN 0.253 nan 8.270 nan 0.000 0.434 349 Y N 0.644 120.967 120.300 0.038 0.000 2.151 349 Y HA -0.313 4.241 4.550 0.006 0.000 0.284 349 Y C 2.563 178.552 175.900 0.148 0.000 1.166 349 Y CA 1.871 60.017 58.100 0.077 0.000 1.163 349 Y CB -0.389 38.110 38.460 0.065 0.000 0.974 349 Y HN 0.236 nan 8.280 nan 0.000 0.511 350 Q N 0.041 119.993 119.800 0.253 0.000 2.002 350 Q HA -0.227 4.116 4.340 0.006 0.000 0.204 350 Q C 1.668 177.738 176.000 0.117 0.000 0.988 350 Q CA 1.817 57.716 55.803 0.159 0.000 0.843 350 Q CB -0.161 28.640 28.738 0.104 0.000 0.908 350 Q HN 0.411 nan 8.270 nan 0.000 0.420 351 D N 0.023 120.474 120.400 0.085 0.000 2.271 351 D HA -0.184 4.460 4.640 0.006 0.000 0.207 351 D C 1.173 177.516 176.300 0.070 0.000 0.983 351 D CA 1.112 55.144 54.000 0.054 0.000 0.878 351 D CB -0.064 40.752 40.800 0.026 0.000 0.920 351 D HN 0.264 nan 8.370 nan 0.000 0.479 352 Q N -0.585 119.291 119.800 0.126 0.000 2.222 352 Q HA 0.270 4.613 4.340 0.006 0.000 0.206 352 Q C 0.766 176.893 176.000 0.212 0.000 0.877 352 Q CA 0.396 56.309 55.803 0.183 0.000 0.958 352 Q CB 0.188 29.064 28.738 0.229 0.000 1.075 352 Q HN 0.176 nan 8.270 nan 0.000 0.483 353 G N 0.533 109.396 108.800 0.104 0.000 2.198 353 G HA2 -0.303 3.661 3.960 0.006 0.000 0.260 353 G HA3 -0.303 3.661 3.960 0.006 0.000 0.260 353 G C -0.646 174.140 174.900 -0.190 0.000 1.025 353 G CA 0.285 45.360 45.100 -0.042 0.000 0.769 353 G HN 0.409 nan 8.290 nan 0.000 0.507 354 Y N -0.081 120.271 120.300 0.086 0.000 2.960 354 Y HA 0.418 4.971 4.550 0.006 0.000 0.343 354 Y C 1.529 177.471 175.900 0.070 0.000 1.106 354 Y CA -0.238 57.919 58.100 0.094 0.000 1.221 354 Y CB 0.952 39.524 38.460 0.186 0.000 1.232 354 Y HN 0.364 nan 8.280 nan 0.000 0.577 355 V N -0.830 119.138 119.914 0.090 0.000 3.541 355 V HA -0.001 4.123 4.120 0.006 0.000 0.267 355 V C 0.844 176.964 176.094 0.044 0.000 1.213 355 V CA 1.090 63.428 62.300 0.064 0.000 1.149 355 V CB -0.222 31.615 31.823 0.023 0.000 0.822 355 V HN 0.662 nan 8.190 nan 0.000 0.462 356 L N 1.052 122.297 121.223 0.037 0.000 2.693 356 L HA 0.584 4.928 4.340 0.006 0.000 0.235 356 L C 1.428 178.282 176.870 -0.026 0.000 1.127 356 L CA 0.194 55.038 54.840 0.007 0.000 0.914 356 L CB -0.162 41.899 42.059 0.003 0.000 1.193 356 L HN 0.304 nan 8.230 nan 0.000 0.502 357 A N 1.091 123.880 122.820 -0.052 0.000 2.548 357 A HA 0.221 4.544 4.320 0.006 0.000 0.247 357 A C -0.046 177.425 177.584 -0.187 0.000 1.067 357 A CA 0.433 52.329 52.037 -0.235 0.000 0.757 357 A CB -0.085 18.559 19.000 -0.593 0.000 0.996 357 A HN 0.328 nan 8.150 nan 0.000 0.504 358 N N 1.462 120.054 118.700 -0.181 0.000 2.260 358 N HA 0.324 5.067 4.740 0.006 0.000 0.293 358 N C -0.995 174.458 175.510 -0.095 0.000 1.058 358 N CA -0.441 52.548 53.050 -0.101 0.000 0.824 358 N CB 2.089 40.541 38.487 -0.059 0.000 1.551 358 N HN 0.312 nan 8.380 nan 0.000 0.475 359 V N 2.212 122.096 119.914 -0.050 0.000 2.599 359 V HA 0.059 4.182 4.120 0.006 0.000 0.300 359 V C 0.254 176.331 176.094 -0.029 0.000 1.034 359 V CA -0.110 62.174 62.300 -0.027 0.000 1.115 359 V CB 0.851 32.677 31.823 0.005 0.000 0.934 359 V HN 0.284 nan 8.190 nan 0.000 0.485 360 V N 6.352 126.249 119.914 -0.029 0.000 2.406 360 V HA 0.702 4.826 4.120 0.006 0.000 0.272 360 V C 0.984 177.065 176.094 -0.021 0.000 1.043 360 V CA 0.685 62.970 62.300 -0.026 0.000 0.915 360 V CB 0.202 32.009 31.823 -0.026 0.000 0.988 360 V HN 1.315 nan 8.190 nan 0.000 0.466 361 G N 4.550 113.337 108.800 -0.021 0.000 2.575 361 G HA2 0.050 4.013 3.960 0.006 0.000 0.267 361 G HA3 0.050 4.013 3.960 0.006 0.000 0.267 361 G C 0.189 175.076 174.900 -0.022 0.000 1.264 361 G CA -0.032 45.055 45.100 -0.022 0.000 0.935 361 G HN 1.618 nan 8.290 nan 0.000 0.568 362 A N 0.734 123.539 122.820 -0.025 0.000 2.304 362 A HA 0.780 5.104 4.320 0.006 0.000 0.301 362 A C -1.703 175.866 177.584 -0.025 0.000 1.132 362 A CA -0.559 51.462 52.037 -0.026 0.000 0.819 362 A CB 0.356 19.336 19.000 -0.033 0.000 1.094 362 A HN 0.757 nan 8.150 nan 0.000 0.492 363 P HA 0.061 nan 4.420 nan 0.000 0.262 363 P C -0.735 176.546 177.300 -0.033 0.000 1.182 363 P CA 0.262 63.340 63.100 -0.037 0.000 0.761 363 P CB 0.337 32.010 31.700 -0.045 0.000 0.795 364 Q N 1.773 121.551 119.800 -0.036 0.000 2.278 364 Q HA 0.376 4.720 4.340 0.006 0.000 0.257 364 Q C -0.789 175.192 176.000 -0.033 0.000 0.928 364 Q CA -0.561 55.225 55.803 -0.028 0.000 0.932 364 Q CB 1.859 30.582 28.738 -0.025 0.000 1.221 364 Q HN 0.190 nan 8.270 nan 0.000 0.434 365 V N 2.568 122.470 119.914 -0.020 0.000 2.378 365 V HA 0.308 4.432 4.120 0.006 0.000 0.288 365 V C 0.323 176.409 176.094 -0.013 0.000 1.016 365 V CA -0.633 61.655 62.300 -0.020 0.000 0.840 365 V CB 1.588 33.407 31.823 -0.005 0.000 0.994 365 V HN 0.848 nan 8.190 nan 0.000 0.431 366 S N 2.878 118.565 115.700 -0.022 0.000 2.669 366 S HA 0.343 4.816 4.470 0.006 0.000 0.270 366 S C 0.750 175.343 174.600 -0.012 0.000 1.225 366 S CA -0.405 57.785 58.200 -0.017 0.000 0.991 366 S CB 1.337 64.522 63.200 -0.025 0.000 0.987 366 S HN 0.713 nan 8.310 nan 0.000 0.552 367 E N 0.902 121.097 120.200 -0.007 0.000 2.208 367 E HA -0.107 4.246 4.350 0.006 0.000 0.193 367 E C 1.298 177.892 176.600 -0.010 0.000 0.988 367 E CA 0.918 57.316 56.400 -0.002 0.000 0.828 367 E CB -0.211 29.490 29.700 0.002 0.000 0.763 367 E HN 0.769 nan 8.360 nan 0.000 0.478 368 N N 0.140 118.829 118.700 -0.019 0.000 2.571 368 N HA -0.053 4.690 4.740 0.006 0.000 0.189 368 N C 1.060 176.545 175.510 -0.041 0.000 1.154 368 N CA 0.973 54.006 53.050 -0.028 0.000 0.907 368 N CB 0.633 39.101 38.487 -0.032 0.000 0.977 368 N HN 0.192 nan 8.380 nan 0.000 0.449 369 G N -0.216 108.561 108.800 -0.038 0.000 2.132 369 G HA2 -0.242 3.722 3.960 0.006 0.000 0.234 369 G HA3 -0.242 3.722 3.960 0.006 0.000 0.234 369 G C -0.397 174.456 174.900 -0.079 0.000 0.989 369 G CA 0.024 45.094 45.100 -0.049 0.000 0.676 369 G HN 0.258 nan 8.290 nan 0.000 0.522 370 V N 1.059 120.927 119.914 -0.076 0.000 2.383 370 V HA 0.526 4.649 4.120 0.006 0.000 0.275 370 V C 0.664 176.710 176.094 -0.080 0.000 1.036 370 V CA -0.680 61.564 62.300 -0.094 0.000 0.889 370 V CB 1.725 33.499 31.823 -0.081 0.000 0.985 370 V HN 0.233 nan 8.190 nan 0.000 0.459 371 V N 4.631 124.485 119.914 -0.101 0.000 2.383 371 V HA 0.353 4.477 4.120 0.006 0.000 0.275 371 V C 0.434 176.462 176.094 -0.110 0.000 1.036 371 V CA -0.220 62.016 62.300 -0.106 0.000 0.889 371 V CB 1.706 33.443 31.823 -0.144 0.000 0.985 371 V HN 0.923 nan 8.190 nan 0.000 0.459 372 T N 7.046 121.551 114.554 -0.081 0.000 2.756 372 T HA 0.534 4.888 4.350 0.006 0.000 0.290 372 T C -0.217 174.445 174.700 -0.063 0.000 0.985 372 T CA -0.254 61.807 62.100 -0.065 0.000 0.955 372 T CB 0.505 69.347 68.868 -0.042 0.000 0.930 372 T HN 0.354 nan 8.240 nan 0.000 0.451 373 L N 4.043 125.227 121.223 -0.064 0.000 2.255 373 L HA 0.352 4.695 4.340 0.006 0.000 0.289 373 L C 0.673 177.537 176.870 -0.011 0.000 1.046 373 L CA -0.619 54.197 54.840 -0.039 0.000 0.816 373 L CB 0.727 42.768 42.059 -0.031 0.000 1.197 373 L HN 0.481 nan 8.230 nan 0.000 0.427 374 Q N 2.914 122.705 119.800 -0.014 0.000 2.295 374 Q HA 0.339 4.682 4.340 0.006 0.000 0.259 374 Q C -0.887 175.104 176.000 -0.016 0.000 0.976 374 Q CA -0.240 55.556 55.803 -0.012 0.000 0.923 374 Q CB 1.965 30.693 28.738 -0.016 0.000 1.185 374 Q HN 0.397 nan 8.270 nan 0.000 0.410 375 V N 2.227 122.130 119.914 -0.019 0.000 2.407 375 V HA 0.379 4.502 4.120 0.006 0.000 0.291 375 V C -0.209 175.829 176.094 -0.095 0.000 1.018 375 V CA -0.844 61.418 62.300 -0.064 0.000 0.842 375 V CB 1.558 33.345 31.823 -0.059 0.000 0.996 375 V HN 0.821 nan 8.190 nan 0.000 0.426 376 A N 3.621 126.380 122.820 -0.103 0.000 2.666 376 A HA 0.310 4.634 4.320 0.006 0.000 0.301 376 A C 1.050 178.544 177.584 -0.150 0.000 1.470 376 A CA -0.164 51.818 52.037 -0.091 0.000 1.159 376 A CB -0.255 18.709 19.000 -0.061 0.000 1.116 376 A HN 0.927 nan 8.150 nan 0.000 0.548 377 E N 2.213 122.319 120.200 -0.156 0.000 2.216 377 E HA 0.232 4.585 4.350 0.006 0.000 0.192 377 E C 0.967 177.556 176.600 -0.018 0.000 0.988 377 E CA 0.524 56.780 56.400 -0.239 0.000 0.834 377 E CB -0.000 29.601 29.700 -0.164 0.000 0.772 377 E HN 1.156 nan 8.360 nan 0.000 0.479 378 G N 0.734 109.557 108.800 0.038 0.000 2.895 378 G HA2 -0.152 3.811 3.960 0.006 0.000 0.686 378 G HA3 -0.152 3.811 3.960 0.006 0.000 0.686 378 G C -0.784 174.230 174.900 0.191 0.000 1.108 378 G CA -0.545 44.629 45.100 0.124 0.000 0.761 378 G HN 0.097 nan 8.290 nan 0.000 0.611 379 V N 2.427 122.419 119.914 0.130 0.000 2.914 379 V HA 0.774 4.897 4.120 0.006 0.000 0.314 379 V C 0.531 176.683 176.094 0.098 0.000 1.084 379 V CA -0.759 61.616 62.300 0.125 0.000 0.963 379 V CB 2.190 34.054 31.823 0.068 0.000 1.025 379 V HN 1.036 nan 8.190 nan 0.000 0.432 380 V N 3.193 123.164 119.914 0.095 0.000 2.612 380 V HA 0.430 4.553 4.120 0.006 0.000 0.301 380 V C 0.205 176.320 176.094 0.035 0.000 1.046 380 V CA -0.602 61.727 62.300 0.048 0.000 0.946 380 V CB 1.698 33.546 31.823 0.042 0.000 1.003 380 V HN 1.059 nan 8.190 nan 0.000 0.459 381 E N 0.000 120.211 120.200 0.019 0.000 2.725 381 E HA 0.000 4.353 4.350 0.006 0.000 0.291 381 E CA 0.000 56.409 56.400 0.015 0.000 0.976 381 E CB 0.000 29.705 29.700 0.008 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440