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_A DATA FIRST_RESID 217 DATA SEQUENCE TEPRVLVSEV LVRPQSGQLT PELETQVYNV IRTQPGRTTT RSQLQEDINA DATA SEQUENCE IFGTGFFSNV QASPEDTPLG VRVSFIVQPN PVLSKVEIQA NPXXXXPSVL 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 0.007 0.000 1.109 217 T CA 0.000 62.104 62.100 0.007 0.000 1.349 217 T CB 0.000 68.872 68.868 0.007 0.000 0.612 218 E N 2.285 122.490 120.200 0.008 0.000 2.376 218 E HA 0.306 4.652 4.350 -0.007 0.000 0.266 218 E C -2.121 174.484 176.600 0.008 0.000 1.009 218 E CA -1.334 55.071 56.400 0.008 0.000 0.902 218 E CB 0.658 30.364 29.700 0.011 0.000 0.972 218 E HN 0.252 nan 8.360 nan 0.000 0.439 219 P HA 0.095 nan 4.420 nan 0.000 0.269 219 P C -0.837 176.467 177.300 0.006 0.000 1.215 219 P CA 0.121 63.224 63.100 0.005 0.000 0.780 219 P CB 0.676 32.378 31.700 0.003 0.000 0.898 220 R N 0.402 120.905 120.500 0.006 0.000 2.711 220 R HA 0.708 5.044 4.340 -0.007 0.000 0.284 220 R C -1.011 175.292 176.300 0.005 0.000 0.968 220 R CA -1.030 55.075 56.100 0.007 0.000 0.924 220 R CB 1.848 32.154 30.300 0.010 0.000 1.162 220 R HN 0.210 nan 8.270 nan 0.000 0.465 221 V N 1.607 121.524 119.914 0.005 0.000 2.789 221 V HA 0.396 4.512 4.120 -0.007 0.000 0.311 221 V C -0.617 175.480 176.094 0.005 0.000 1.073 221 V CA -1.203 61.098 62.300 0.002 0.000 0.921 221 V CB 1.786 33.606 31.823 -0.004 0.000 1.009 221 V HN 0.544 nan 8.190 nan 0.000 0.426 222 L N 3.412 124.638 121.223 0.004 0.000 2.426 222 L HA 0.491 4.826 4.340 -0.007 0.000 0.271 222 L C -0.174 176.700 176.870 0.006 0.000 1.169 222 L CA 0.594 55.438 54.840 0.008 0.000 0.836 222 L CB 1.176 43.239 42.059 0.007 0.000 1.112 222 L HN 0.547 nan 8.230 nan 0.000 0.465 223 V N 4.962 124.883 119.914 0.013 0.000 2.394 223 V HA 0.263 4.378 4.120 -0.007 0.000 0.282 223 V C 0.911 177.014 176.094 0.016 0.000 1.031 223 V CA 0.405 62.713 62.300 0.013 0.000 0.881 223 V CB 1.250 33.089 31.823 0.026 0.000 0.982 223 V HN 1.046 nan 8.190 nan 0.000 0.451 224 S N 2.941 118.646 115.700 0.009 0.000 2.458 224 S HA 0.220 4.686 4.470 -0.007 0.000 0.223 224 S C 0.438 175.050 174.600 0.019 0.000 1.019 224 S CA 0.085 58.292 58.200 0.011 0.000 0.937 224 S CB 0.344 63.546 63.200 0.004 0.000 0.788 224 S HN 0.757 nan 8.310 nan 0.000 0.511 225 E N -0.214 120.000 120.200 0.022 0.000 2.381 225 E HA 0.498 4.844 4.350 -0.007 0.000 0.286 225 E C -2.198 174.432 176.600 0.049 0.000 0.960 225 E CA -0.546 55.876 56.400 0.037 0.000 0.793 225 E CB 2.519 32.233 29.700 0.023 0.000 1.225 225 E HN 0.081 nan 8.360 nan 0.000 0.420 226 V N 4.851 124.830 119.914 0.108 0.000 2.409 226 V HA 0.474 4.590 4.120 -0.007 0.000 0.291 226 V C -0.377 175.827 176.094 0.183 0.000 1.020 226 V CA -0.605 61.786 62.300 0.153 0.000 0.848 226 V CB 1.263 33.256 31.823 0.283 0.000 0.990 226 V HN 0.515 nan 8.190 nan 0.000 0.430 227 L N 5.191 126.471 121.223 0.096 0.000 2.346 227 L HA 0.698 5.033 4.340 -0.007 0.000 0.276 227 L C -0.739 176.160 176.870 0.048 0.000 1.006 227 L CA -0.921 53.974 54.840 0.092 0.000 0.817 227 L CB 2.177 44.256 42.059 0.033 0.000 1.272 227 L HN 0.311 nan 8.230 nan 0.000 0.421 228 V N 3.675 123.600 119.914 0.020 0.000 2.384 228 V HA 0.576 4.691 4.120 -0.007 0.000 0.287 228 V C -0.150 175.932 176.094 -0.020 0.000 1.020 228 V CA -0.651 61.608 62.300 -0.069 0.000 0.850 228 V CB 1.513 33.171 31.823 -0.275 0.000 0.987 228 V HN 0.650 nan 8.190 nan 0.000 0.436 229 R N 5.097 125.580 120.500 -0.029 0.000 2.744 229 R HA 0.546 4.881 4.340 -0.007 0.000 0.279 229 R C -2.959 173.328 176.300 -0.020 0.000 0.977 229 R CA -2.376 53.716 56.100 -0.014 0.000 0.906 229 R CB 2.659 32.951 30.300 -0.013 0.000 1.197 229 R HN 0.354 nan 8.270 nan 0.000 0.463 230 P HA 0.098 nan 4.420 nan 0.000 0.275 230 P C 0.004 177.307 177.300 0.005 0.000 1.227 230 P CA -0.130 62.979 63.100 0.014 0.000 0.781 230 P CB 1.102 32.819 31.700 0.028 0.000 0.906 231 Q N 1.871 121.676 119.800 0.008 0.000 2.167 231 Q HA -0.038 4.297 4.340 -0.007 0.000 0.202 231 Q C 0.334 176.341 176.000 0.012 0.000 0.970 231 Q CA 1.039 56.846 55.803 0.006 0.000 0.855 231 Q CB 0.202 28.947 28.738 0.011 0.000 0.911 231 Q HN 0.699 nan 8.270 nan 0.000 0.438 232 S N -3.019 112.693 115.700 0.021 0.000 2.615 232 S HA 0.667 5.133 4.470 -0.007 0.000 0.269 232 S C 0.044 174.657 174.600 0.022 0.000 1.161 232 S CA -0.529 57.682 58.200 0.019 0.000 0.817 232 S CB 1.396 64.607 63.200 0.018 0.000 1.131 232 S HN 0.581 nan 8.310 nan 0.000 0.467 233 G N 1.119 109.930 108.800 0.017 0.000 2.569 233 G HA2 -0.090 3.865 3.960 -0.007 0.000 0.259 233 G HA3 -0.090 3.865 3.960 -0.007 0.000 0.259 233 G C -0.774 174.136 174.900 0.018 0.000 1.263 233 G CA 0.372 45.482 45.100 0.017 0.000 0.928 233 G HN 1.045 nan 8.290 nan 0.000 0.572 234 Q N -1.292 118.519 119.800 0.018 0.000 2.248 234 Q HA 0.743 5.078 4.340 -0.007 0.000 0.263 234 Q C -0.386 175.630 176.000 0.026 0.000 1.007 234 Q CA -0.785 55.029 55.803 0.019 0.000 0.877 234 Q CB 1.988 30.734 28.738 0.014 0.000 1.315 234 Q HN 0.705 nan 8.270 nan 0.000 0.454 235 L N 1.255 122.495 121.223 0.030 0.000 2.265 235 L HA 0.378 4.714 4.340 -0.007 0.000 0.289 235 L C -0.346 176.541 176.870 0.028 0.000 1.033 235 L CA 0.022 54.886 54.840 0.040 0.000 0.814 235 L CB 1.288 43.375 42.059 0.047 0.000 1.203 235 L HN 0.686 nan 8.230 nan 0.000 0.423 236 T N 5.892 120.454 114.554 0.014 0.000 2.946 236 T HA 0.148 4.493 4.350 -0.007 0.000 0.311 236 T C -1.508 173.198 174.700 0.009 0.000 1.063 236 T CA -0.706 61.392 62.100 -0.003 0.000 1.139 236 T CB 0.762 69.608 68.868 -0.037 0.000 0.994 236 T HN 0.618 nan 8.240 nan 0.000 0.547 237 P HA -0.031 nan 4.420 nan 0.000 0.220 237 P C 1.001 178.310 177.300 0.015 0.000 1.148 237 P CA 1.003 64.117 63.100 0.023 0.000 0.803 237 P CB 0.194 31.902 31.700 0.014 0.000 0.782 238 E N -0.188 119.999 120.200 -0.022 0.000 2.106 238 E HA -0.082 4.264 4.350 -0.007 0.000 0.192 238 E C 2.156 178.711 176.600 -0.075 0.000 0.984 238 E CA 0.874 57.241 56.400 -0.055 0.000 0.806 238 E CB -0.955 28.687 29.700 -0.098 0.000 0.750 238 E HN 0.235 nan 8.360 nan 0.000 0.458 239 L N 0.330 121.509 121.223 -0.074 0.000 2.131 239 L HA -0.087 4.249 4.340 -0.007 0.000 0.206 239 L C 2.488 179.421 176.870 0.105 0.000 1.087 239 L CA 0.930 55.752 54.840 -0.030 0.000 0.767 239 L CB -0.213 41.840 42.059 -0.010 0.000 0.917 239 L HN 0.176 nan 8.230 nan 0.000 0.441 240 E N -0.138 120.112 120.200 0.084 0.000 2.085 240 E HA -0.227 4.118 4.350 -0.007 0.000 0.194 240 E C 1.939 178.638 176.600 0.164 0.000 0.994 240 E CA 1.924 58.385 56.400 0.101 0.000 0.801 240 E CB 0.116 29.901 29.700 0.141 0.000 0.743 240 E HN 0.404 nan 8.360 nan 0.000 0.453 241 T N 1.251 115.897 114.554 0.154 0.000 2.720 241 T HA -0.172 4.173 4.350 -0.007 0.000 0.268 241 T C 1.786 176.564 174.700 0.130 0.000 1.037 241 T CA 1.051 63.246 62.100 0.158 0.000 1.144 241 T CB -0.143 68.772 68.868 0.078 0.000 0.864 241 T HN 0.168 nan 8.240 nan 0.000 0.444 242 Q N 0.504 120.363 119.800 0.098 0.000 2.061 242 Q HA -0.089 4.247 4.340 -0.007 0.000 0.204 242 Q C 2.671 178.737 176.000 0.109 0.000 0.984 242 Q CA 1.160 57.041 55.803 0.131 0.000 0.846 242 Q CB -0.903 27.942 28.738 0.179 0.000 0.902 242 Q HN 0.419 nan 8.270 nan 0.000 0.421 243 V N 0.159 120.095 119.914 0.038 0.000 2.261 243 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 243 V C 2.080 178.047 176.094 -0.211 0.000 1.047 243 V CA 1.853 64.040 62.300 -0.188 0.000 1.015 243 V CB -0.851 30.743 31.823 -0.383 0.000 0.642 243 V HN 0.265 nan 8.190 nan 0.000 0.446 244 Y N 0.988 121.248 120.300 -0.067 0.000 2.224 244 Y HA -0.170 4.376 4.550 -0.007 0.000 0.289 244 Y C 2.520 178.393 175.900 -0.044 0.000 1.146 244 Y CA 1.513 59.579 58.100 -0.057 0.000 1.182 244 Y CB -0.674 37.774 38.460 -0.021 0.000 0.983 244 Y HN 0.311 nan 8.280 nan 0.000 0.524 245 N N -0.414 118.359 118.700 0.121 0.000 2.272 245 N HA -0.134 4.602 4.740 -0.007 0.000 0.185 245 N C 1.726 177.257 175.510 0.036 0.000 1.014 245 N CA 1.726 54.821 53.050 0.075 0.000 0.870 245 N CB -0.301 38.231 38.487 0.076 0.000 0.975 245 N HN 0.431 nan 8.380 nan 0.000 0.433 246 V N -1.800 118.110 119.914 -0.006 0.000 3.612 246 V HA 0.317 4.433 4.120 -0.007 0.000 0.268 246 V C 0.875 176.922 176.094 -0.078 0.000 1.365 246 V CA -0.383 61.901 62.300 -0.027 0.000 1.044 246 V CB -0.558 31.256 31.823 -0.015 0.000 0.820 246 V HN 0.119 nan 8.190 nan 0.000 0.444 247 I N -0.975 119.507 120.570 -0.147 0.000 2.581 247 I HA 0.490 4.656 4.170 -0.007 0.000 0.288 247 I C 1.310 177.394 176.117 -0.055 0.000 1.047 247 I CA -0.397 60.787 61.300 -0.193 0.000 1.374 247 I CB 1.104 38.828 38.000 -0.461 0.000 1.423 247 I HN -0.092 nan 8.210 nan 0.000 0.549 248 R N 1.901 122.391 120.500 -0.016 0.000 2.175 248 R HA 0.128 4.464 4.340 -0.007 0.000 0.202 248 R C 0.340 176.679 176.300 0.066 0.000 1.018 248 R CA 0.198 56.316 56.100 0.029 0.000 1.029 248 R CB 0.086 30.405 30.300 0.030 0.000 0.959 248 R HN 0.729 nan 8.270 nan 0.000 0.480 249 T N 2.732 117.346 114.554 0.101 0.000 2.905 249 T HA -0.045 4.300 4.350 -0.007 0.000 0.299 249 T C 0.018 174.816 174.700 0.163 0.000 1.024 249 T CA 0.726 62.919 62.100 0.155 0.000 1.151 249 T CB 0.407 69.435 68.868 0.268 0.000 0.987 249 T HN 0.281 nan 8.240 nan 0.000 0.535 250 Q N 3.352 123.227 119.800 0.125 0.000 2.435 250 Q HA 0.481 4.817 4.340 -0.007 0.000 0.282 250 Q C -3.202 172.850 176.000 0.086 0.000 1.020 250 Q CA -2.356 53.519 55.803 0.120 0.000 0.820 250 Q CB 1.968 30.763 28.738 0.094 0.000 1.436 250 Q HN 0.213 nan 8.270 nan 0.000 0.395 251 P HA 0.093 nan 4.420 nan 0.000 0.268 251 P C 0.501 177.824 177.300 0.037 0.000 1.204 251 P CA 1.645 64.777 63.100 0.053 0.000 0.768 251 P CB 0.582 32.310 31.700 0.047 0.000 0.842 252 G N 1.721 110.537 108.800 0.028 0.000 2.143 252 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.248 252 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.248 252 G C 0.129 175.043 174.900 0.022 0.000 0.991 252 G CA -0.223 44.889 45.100 0.021 0.000 0.689 252 G HN 0.606 nan 8.290 nan 0.000 0.522 253 R N -0.273 120.244 120.500 0.028 0.000 2.888 253 R HA 0.719 5.055 4.340 -0.007 0.000 0.264 253 R C 0.691 177.007 176.300 0.027 0.000 1.045 253 R CA 0.058 56.175 56.100 0.027 0.000 0.962 253 R CB 0.431 30.752 30.300 0.034 0.000 1.210 253 R HN 0.413 nan 8.270 nan 0.000 0.479 254 T N -2.180 112.388 114.554 0.024 0.000 2.816 254 T HA 0.447 4.793 4.350 -0.007 0.000 0.282 254 T C 0.371 175.088 174.700 0.029 0.000 0.993 254 T CA -0.309 61.805 62.100 0.022 0.000 0.994 254 T CB 1.400 70.279 68.868 0.017 0.000 1.025 254 T HN 0.453 nan 8.240 nan 0.000 0.529 255 T N -0.413 114.156 114.554 0.026 0.000 2.787 255 T HA 0.711 5.057 4.350 -0.007 0.000 0.297 255 T C -1.025 173.689 174.700 0.023 0.000 1.221 255 T CA -0.276 61.843 62.100 0.033 0.000 1.006 255 T CB 1.563 70.458 68.868 0.044 0.000 1.328 255 T HN 1.250 nan 8.240 nan 0.000 0.509 256 T N -0.889 113.682 114.554 0.027 0.000 2.838 256 T HA 0.499 4.844 4.350 -0.007 0.000 0.292 256 T C 1.011 175.725 174.700 0.023 0.000 1.113 256 T CA -0.840 61.273 62.100 0.020 0.000 1.008 256 T CB 1.752 70.633 68.868 0.021 0.000 1.259 256 T HN 0.586 nan 8.240 nan 0.000 0.520 257 R N 0.372 120.882 120.500 0.017 0.000 2.080 257 R HA -0.099 4.236 4.340 -0.007 0.000 0.236 257 R C 2.204 178.522 176.300 0.029 0.000 1.137 257 R CA 2.235 58.346 56.100 0.017 0.000 0.943 257 R CB -0.848 29.459 30.300 0.012 0.000 0.846 257 R HN 0.708 nan 8.270 nan 0.000 0.431 258 S N 0.591 116.309 115.700 0.029 0.000 2.382 258 S HA -0.180 4.286 4.470 -0.007 0.000 0.228 258 S C 1.736 176.362 174.600 0.044 0.000 1.027 258 S CA 1.354 59.574 58.200 0.034 0.000 0.991 258 S CB -0.245 62.971 63.200 0.027 0.000 0.823 258 S HN 0.335 nan 8.310 nan 0.000 0.469 259 Q N 1.448 121.275 119.800 0.046 0.000 2.124 259 Q HA 0.025 4.360 4.340 -0.007 0.000 0.202 259 Q C 1.891 177.942 176.000 0.086 0.000 0.977 259 Q CA 1.369 57.206 55.803 0.057 0.000 0.850 259 Q CB -0.561 28.210 28.738 0.054 0.000 0.901 259 Q HN 0.524 nan 8.270 nan 0.000 0.429 260 L N -0.087 121.192 121.223 0.094 0.000 2.017 260 L HA -0.224 4.112 4.340 -0.007 0.000 0.208 260 L C 2.561 179.514 176.870 0.139 0.000 1.073 260 L CA 1.595 56.520 54.840 0.141 0.000 0.745 260 L CB -0.587 41.515 42.059 0.072 0.000 0.894 260 L HN 0.316 nan 8.230 nan 0.000 0.432 261 Q N 0.617 120.471 119.800 0.090 0.000 2.061 261 Q HA -0.283 4.053 4.340 -0.007 0.000 0.204 261 Q C 2.004 178.056 176.000 0.087 0.000 0.984 261 Q CA 2.070 57.925 55.803 0.087 0.000 0.846 261 Q CB -0.205 28.571 28.738 0.063 0.000 0.902 261 Q HN 0.420 nan 8.270 nan 0.000 0.421 262 E N -0.678 119.563 120.200 0.069 0.000 2.118 262 E HA -0.216 4.130 4.350 -0.007 0.000 0.195 262 E C 1.204 177.827 176.600 0.039 0.000 0.992 262 E CA 1.421 57.852 56.400 0.053 0.000 0.804 262 E CB -0.040 29.685 29.700 0.042 0.000 0.741 262 E HN 0.429 nan 8.360 nan 0.000 0.458 263 D N 0.235 120.658 120.400 0.038 0.000 2.117 263 D HA -0.141 4.494 4.640 -0.007 0.000 0.198 263 D C 1.991 178.237 176.300 -0.091 0.000 0.982 263 D CA 0.850 54.817 54.000 -0.054 0.000 0.828 263 D CB -0.191 40.574 40.800 -0.060 0.000 0.967 263 D HN 0.290 nan 8.370 nan 0.000 0.464 264 I N 1.207 121.799 120.570 0.037 0.000 2.127 264 I HA -0.312 3.854 4.170 -0.007 0.000 0.241 264 I C 1.929 178.108 176.117 0.103 0.000 1.075 264 I CA 0.972 62.298 61.300 0.044 0.000 1.334 264 I CB -0.291 37.791 38.000 0.136 0.000 1.040 264 I HN -0.036 nan 8.210 nan 0.000 0.405 265 N N 1.161 119.955 118.700 0.158 0.000 2.104 265 N HA -0.175 4.561 4.740 -0.007 0.000 0.190 265 N C 1.817 177.419 175.510 0.152 0.000 1.024 265 N CA 1.735 54.903 53.050 0.197 0.000 0.853 265 N CB -0.506 38.049 38.487 0.113 0.000 1.008 265 N HN 0.409 nan 8.380 nan 0.000 0.424 266 A N 0.731 123.588 122.820 0.062 0.000 1.930 266 A HA 0.010 4.326 4.320 -0.007 0.000 0.217 266 A C 2.315 179.915 177.584 0.027 0.000 1.175 266 A CA 0.670 52.727 52.037 0.033 0.000 0.627 266 A CB -0.529 18.463 19.000 -0.012 0.000 0.815 266 A HN 0.205 nan 8.150 nan 0.000 0.443 267 I N -1.848 118.687 120.570 -0.057 0.000 2.179 267 I HA -0.234 3.931 4.170 -0.007 0.000 0.242 267 I C 2.206 178.368 176.117 0.076 0.000 1.088 267 I CA 1.271 62.504 61.300 -0.112 0.000 1.357 267 I CB -0.370 37.385 38.000 -0.409 0.000 1.051 267 I HN 0.273 nan 8.210 nan 0.000 0.409 268 F N 1.190 121.186 119.950 0.076 0.000 2.171 268 F HA -0.138 4.385 4.527 -0.006 0.000 0.300 268 F C 2.541 178.397 175.800 0.094 0.000 1.090 268 F CA 1.549 59.622 58.000 0.121 0.000 1.293 268 F CB -1.300 37.739 39.000 0.064 0.000 1.013 268 F HN 0.033 nan 8.300 nan 0.000 0.486 269 G N -0.809 108.145 108.800 0.256 0.000 2.475 269 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.220 269 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.220 269 G C 1.698 176.652 174.900 0.091 0.000 1.125 269 G CA 1.611 46.793 45.100 0.136 0.000 0.755 269 G HN 0.428 nan 8.290 nan 0.000 0.565 270 T N -2.036 112.596 114.554 0.130 0.000 2.849 270 T HA 0.205 4.550 4.350 -0.007 0.000 0.270 270 T C 2.177 176.783 174.700 -0.156 0.000 1.066 270 T CA 1.328 63.479 62.100 0.085 0.000 1.130 270 T CB -0.405 68.644 68.868 0.302 0.000 0.864 270 T HN 1.497 nan 8.240 nan 0.000 0.481 271 G N 0.249 109.011 108.800 -0.063 0.000 2.199 271 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.254 271 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.254 271 G C 0.520 175.227 174.900 -0.323 0.000 0.982 271 G CA 0.217 45.198 45.100 -0.198 0.000 0.632 271 G HN 0.553 nan 8.290 nan 0.000 0.529 272 F N 0.075 119.881 119.950 -0.242 0.000 2.789 272 F HA 0.498 5.022 4.527 -0.006 0.000 0.300 272 F C 0.844 176.187 175.800 -0.762 0.000 1.132 272 F CA -0.091 57.557 58.000 -0.586 0.000 1.404 272 F CB 0.091 38.565 39.000 -0.877 0.000 1.114 272 F HN 0.099 nan 8.300 nan 0.000 0.584 273 F N -1.082 118.960 119.950 0.153 0.000 2.532 273 F HA 0.311 4.833 4.527 -0.007 0.000 0.321 273 F C 1.244 177.125 175.800 0.136 0.000 1.089 273 F CA -1.008 57.036 58.000 0.072 0.000 0.926 273 F CB 1.404 40.352 39.000 -0.087 0.000 1.168 273 F HN -0.260 nan 8.300 nan 0.000 0.459 274 S N 0.101 115.982 115.700 0.301 0.000 2.470 274 S HA 0.111 4.577 4.470 -0.007 0.000 0.222 274 S C 0.291 175.111 174.600 0.366 0.000 1.024 274 S CA 0.022 58.397 58.200 0.292 0.000 0.931 274 S CB -0.057 63.244 63.200 0.169 0.000 0.791 274 S HN 0.709 nan 8.310 nan 0.000 0.513 275 N N -0.185 118.646 118.700 0.217 0.000 2.264 275 N HA 0.521 5.257 4.740 -0.007 0.000 0.288 275 N C -2.265 173.134 175.510 -0.185 0.000 1.094 275 N CA -0.440 52.688 53.050 0.130 0.000 0.817 275 N CB 2.392 40.951 38.487 0.119 0.000 1.604 275 N HN 0.004 nan 8.380 nan 0.000 0.473 276 V N 2.479 122.209 119.914 -0.307 0.000 2.711 276 V HA 0.385 4.501 4.120 -0.007 0.000 0.304 276 V C -0.951 175.071 176.094 -0.121 0.000 1.097 276 V CA -0.701 61.357 62.300 -0.403 0.000 0.906 276 V CB 1.681 32.999 31.823 -0.842 0.000 1.015 276 V HN 0.755 nan 8.190 nan 0.000 0.427 277 Q N 3.361 123.123 119.800 -0.064 0.000 2.501 277 Q HA 0.927 5.263 4.340 -0.007 0.000 0.288 277 Q C -1.054 174.941 176.000 -0.008 0.000 1.051 277 Q CA -1.072 54.729 55.803 -0.003 0.000 0.788 277 Q CB 2.929 31.663 28.738 -0.006 0.000 1.469 277 Q HN 0.866 nan 8.270 nan 0.000 0.416 278 A N 0.945 123.738 122.820 -0.045 0.000 2.288 278 A HA 0.613 4.928 4.320 -0.007 0.000 0.320 278 A C -0.785 176.682 177.584 -0.194 0.000 1.217 278 A CA -0.592 51.307 52.037 -0.230 0.000 0.840 278 A CB 1.590 20.444 19.000 -0.244 0.000 1.179 278 A HN 0.543 nan 8.150 nan 0.000 0.504 279 S N 4.141 119.698 115.700 -0.239 0.000 2.594 279 S HA 0.688 5.153 4.470 -0.007 0.000 0.322 279 S C -2.909 171.583 174.600 -0.179 0.000 1.085 279 S CA -1.431 56.672 58.200 -0.161 0.000 1.116 279 S CB 0.808 63.936 63.200 -0.119 0.000 0.979 279 S HN 0.554 nan 8.310 nan 0.000 0.465 280 P HA 0.406 nan 4.420 nan 0.000 0.300 280 P C -1.258 175.994 177.300 -0.080 0.000 1.326 280 P CA -0.451 62.576 63.100 -0.121 0.000 0.844 280 P CB 1.095 32.733 31.700 -0.103 0.000 0.992 281 E N 2.217 122.375 120.200 -0.070 0.000 2.182 281 E HA 0.216 4.561 4.350 -0.007 0.000 0.258 281 E C -1.093 175.484 176.600 -0.038 0.000 0.879 281 E CA -0.595 55.776 56.400 -0.048 0.000 0.754 281 E CB 1.008 30.681 29.700 -0.044 0.000 1.162 281 E HN 0.293 nan 8.360 nan 0.000 0.419 282 D N 2.655 123.036 120.400 -0.031 0.000 2.382 282 D HA 0.165 4.801 4.640 -0.007 0.000 0.245 282 D C -0.549 175.740 176.300 -0.018 0.000 1.120 282 D CA 0.481 54.468 54.000 -0.023 0.000 0.890 282 D CB 1.059 41.848 40.800 -0.019 0.000 1.201 282 D HN 0.432 nan 8.370 nan 0.000 0.433 283 T N -0.003 114.542 114.554 -0.015 0.000 2.883 283 T HA 0.507 4.853 4.350 -0.007 0.000 0.296 283 T C -2.080 172.615 174.700 -0.008 0.000 1.117 283 T CA -1.507 60.586 62.100 -0.011 0.000 1.006 283 T CB 1.533 70.394 68.868 -0.010 0.000 1.191 283 T HN 0.021 nan 8.240 nan 0.000 0.508 284 P HA 0.044 nan 4.420 nan 0.000 0.218 284 P C 1.215 178.513 177.300 -0.003 0.000 1.146 284 P CA 0.948 64.045 63.100 -0.005 0.000 0.813 284 P CB -0.060 31.638 31.700 -0.004 0.000 0.778 285 L N -3.237 117.984 121.223 -0.003 0.000 2.567 285 L HA 0.352 4.688 4.340 -0.007 0.000 0.225 285 L C 1.113 177.982 176.870 -0.001 0.000 1.119 285 L CA 0.141 54.980 54.840 -0.002 0.000 0.871 285 L CB -0.560 41.498 42.059 -0.001 0.000 1.036 285 L HN 0.060 nan 8.230 nan 0.000 0.459 286 G N -0.389 108.409 108.800 -0.004 0.000 2.347 286 G HA2 0.010 3.966 3.960 -0.007 0.000 0.477 286 G HA3 0.010 3.966 3.960 -0.007 0.000 0.477 286 G C -1.181 173.713 174.900 -0.010 0.000 1.349 286 G CA -0.979 44.118 45.100 -0.004 0.000 1.000 286 G HN -0.262 nan 8.290 nan 0.000 0.605 287 V N 0.736 120.642 119.914 -0.013 0.000 2.546 287 V HA 0.490 4.606 4.120 -0.007 0.000 0.284 287 V C 0.875 176.951 176.094 -0.030 0.000 1.050 287 V CA -0.321 61.963 62.300 -0.026 0.000 0.981 287 V CB 1.285 33.087 31.823 -0.034 0.000 0.990 287 V HN 0.654 nan 8.190 nan 0.000 0.474 288 R N 3.314 123.791 120.500 -0.038 0.000 2.196 288 R HA 0.478 4.813 4.340 -0.007 0.000 0.340 288 R C -0.994 175.253 176.300 -0.088 0.000 1.043 288 R CA -0.379 55.695 56.100 -0.044 0.000 0.883 288 R CB 1.129 31.410 30.300 -0.033 0.000 1.078 288 R HN 0.537 nan 8.270 nan 0.000 0.462 289 V N 2.925 122.769 119.914 -0.117 0.000 2.350 289 V HA 0.157 4.273 4.120 -0.007 0.000 0.276 289 V C 0.047 175.950 176.094 -0.318 0.000 1.028 289 V CA -0.335 61.810 62.300 -0.258 0.000 0.860 289 V CB 1.551 33.184 31.823 -0.316 0.000 0.990 289 V HN 0.714 nan 8.190 nan 0.000 0.453 290 S N 5.507 121.006 115.700 -0.336 0.000 2.429 290 S HA 0.610 5.076 4.470 -0.007 0.000 0.302 290 S C -0.579 173.772 174.600 -0.414 0.000 1.115 290 S CA -0.289 57.750 58.200 -0.269 0.000 1.095 290 S CB 0.337 63.450 63.200 -0.146 0.000 0.987 290 S HN 0.453 nan 8.310 nan 0.000 0.474 291 F N 3.260 123.128 119.950 -0.137 0.000 2.371 291 F HA 0.456 4.979 4.527 -0.007 0.000 0.363 291 F C 0.221 175.905 175.800 -0.194 0.000 1.122 291 F CA -0.701 57.188 58.000 -0.186 0.000 1.129 291 F CB 0.355 39.202 39.000 -0.255 0.000 1.173 291 F HN 0.361 nan 8.300 nan 0.000 0.489 292 I N 5.189 125.739 120.570 -0.034 0.000 2.330 292 I HA 0.455 4.621 4.170 -0.007 0.000 0.289 292 I C -0.550 175.498 176.117 -0.116 0.000 1.001 292 I CA -0.886 60.374 61.300 -0.067 0.000 1.193 292 I CB 1.205 39.172 38.000 -0.055 0.000 1.345 292 I HN 0.342 nan 8.210 nan 0.000 0.461 293 V N 3.015 122.841 119.914 -0.147 0.000 2.823 293 V HA 0.668 4.783 4.120 -0.007 0.000 0.312 293 V C -0.814 175.264 176.094 -0.027 0.000 1.072 293 V CA -0.730 61.429 62.300 -0.234 0.000 0.937 293 V CB 1.884 33.336 31.823 -0.618 0.000 1.013 293 V HN 0.689 nan 8.190 nan 0.000 0.430 294 Q N 4.414 124.258 119.800 0.074 0.000 2.413 294 Q HA 0.606 4.942 4.340 -0.007 0.000 0.258 294 Q C -2.865 173.307 176.000 0.287 0.000 1.037 294 Q CA -2.218 53.673 55.803 0.147 0.000 0.764 294 Q CB 1.862 30.659 28.738 0.098 0.000 1.217 294 Q HN 0.670 nan 8.270 nan 0.000 0.490 295 P HA 0.011 nan 4.420 nan 0.000 0.267 295 P C -0.460 176.888 177.300 0.081 0.000 1.200 295 P CA -0.001 63.196 63.100 0.162 0.000 0.772 295 P CB 0.565 32.308 31.700 0.071 0.000 0.855 296 N N 3.072 121.784 118.700 0.021 0.000 2.416 296 N HA 0.085 4.821 4.740 -0.007 0.000 0.246 296 N C -1.980 173.544 175.510 0.024 0.000 1.260 296 N CA -0.786 52.285 53.050 0.035 0.000 0.897 296 N CB -0.575 37.927 38.487 0.023 0.000 1.110 296 N HN 0.361 nan 8.380 nan 0.000 0.439 297 P HA 0.088 nan 4.420 nan 0.000 0.274 297 P C -0.401 176.902 177.300 0.005 0.000 1.256 297 P CA -0.388 62.717 63.100 0.008 0.000 0.795 297 P CB 0.607 32.307 31.700 -0.000 0.000 1.038 298 V N 1.554 121.468 119.914 -0.000 0.000 2.585 298 V HA -0.090 4.026 4.120 -0.007 0.000 0.296 298 V C 1.052 177.135 176.094 -0.019 0.000 1.035 298 V CA -0.088 62.214 62.300 0.002 0.000 1.084 298 V CB -0.130 31.693 31.823 0.000 0.000 0.953 298 V HN 0.387 nan 8.190 nan 0.000 0.483 299 L N 5.946 127.164 121.223 -0.009 0.000 2.433 299 L HA 0.164 4.500 4.340 -0.007 0.000 0.275 299 L C 1.400 178.180 176.870 -0.150 0.000 1.128 299 L CA 1.044 55.850 54.840 -0.056 0.000 0.875 299 L CB 1.020 43.088 42.059 0.015 0.000 1.171 299 L HN 0.858 nan 8.230 nan 0.000 0.463 300 S N 3.545 119.103 115.700 -0.237 0.000 2.427 300 S HA 0.179 4.645 4.470 -0.007 0.000 0.224 300 S C 0.431 174.588 174.600 -0.739 0.000 1.047 300 S CA 0.440 58.438 58.200 -0.336 0.000 0.953 300 S CB -0.046 63.036 63.200 -0.197 0.000 0.824 300 S HN 0.714 nan 8.310 nan 0.000 0.502 301 K N -0.509 119.511 120.400 -0.634 0.000 2.607 301 K HA 0.620 4.936 4.320 -0.007 0.000 0.287 301 K C -2.168 174.245 176.600 -0.311 0.000 0.996 301 K CA -0.973 54.872 56.287 -0.736 0.000 0.876 301 K CB 1.597 33.847 32.500 -0.416 0.000 1.496 301 K HN -0.048 nan 8.250 nan 0.000 0.415 302 V N 1.723 121.570 119.914 -0.111 0.000 2.448 302 V HA 0.420 4.536 4.120 -0.007 0.000 0.295 302 V C -0.787 175.276 176.094 -0.052 0.000 1.025 302 V CA -0.556 61.652 62.300 -0.153 0.000 0.859 302 V CB 1.347 32.900 31.823 -0.450 0.000 0.988 302 V HN 0.770 nan 8.190 nan 0.000 0.431 303 E N 3.956 124.110 120.200 -0.075 0.000 2.195 303 E HA 0.591 4.936 4.350 -0.007 0.000 0.271 303 E C -1.111 175.477 176.600 -0.020 0.000 0.923 303 E CA -0.722 55.664 56.400 -0.025 0.000 0.790 303 E CB 2.760 32.442 29.700 -0.029 0.000 1.155 303 E HN 0.543 nan 8.360 nan 0.000 0.402 304 I N 2.315 122.896 120.570 0.019 0.000 2.353 304 I HA 0.122 4.288 4.170 -0.007 0.000 0.293 304 I C -0.045 176.087 176.117 0.024 0.000 0.992 304 I CA -0.230 61.093 61.300 0.038 0.000 1.268 304 I CB 1.218 39.268 38.000 0.084 0.000 1.387 304 I HN 0.336 nan 8.210 nan 0.000 0.478 305 Q N 5.691 125.501 119.800 0.015 0.000 2.381 305 Q HA 0.494 4.830 4.340 -0.007 0.000 0.263 305 Q C -0.152 175.852 176.000 0.006 0.000 1.030 305 Q CA -0.423 55.383 55.803 0.006 0.000 0.772 305 Q CB 1.767 30.502 28.738 -0.005 0.000 1.232 305 Q HN 0.889 nan 8.270 nan 0.000 0.476 306 A N 3.025 125.850 122.820 0.008 0.000 1.984 306 A HA 0.147 4.463 4.320 -0.007 0.000 0.214 306 A C 0.906 178.484 177.584 -0.011 0.000 1.173 306 A CA 1.242 53.277 52.037 -0.002 0.000 0.673 306 A CB -0.365 18.636 19.000 0.001 0.000 0.830 306 A HN 0.792 nan 8.150 nan 0.000 0.453 307 N N 1.095 119.791 118.700 -0.006 0.000 2.443 307 N HA 0.613 5.349 4.740 -0.007 0.000 0.293 307 N C -1.989 173.518 175.510 -0.006 0.000 1.159 307 N CA -1.213 51.834 53.050 -0.005 0.000 0.904 307 N CB -0.157 38.329 38.487 -0.002 0.000 1.214 307 N HN 0.274 nan 8.380 nan 0.000 0.513 314 S N -0.079 115.622 115.700 0.001 0.000 2.560 314 S HA 0.170 4.636 4.470 -0.007 0.000 0.284 314 S C 1.333 175.916 174.600 -0.028 0.000 1.327 314 S CA -0.039 58.162 58.200 0.002 0.000 1.055 314 S CB 0.349 63.563 63.200 0.023 0.000 0.868 314 S HN 0.563 nan 8.310 nan 0.000 0.506 315 V N 4.359 124.227 119.914 -0.076 0.000 3.380 315 V HA 0.310 4.425 4.120 -0.007 0.000 0.268 315 V C 0.541 176.563 176.094 -0.119 0.000 1.168 315 V CA 0.645 62.862 62.300 -0.138 0.000 1.156 315 V CB -0.998 30.586 31.823 -0.398 0.000 0.785 315 V HN 0.649 nan 8.190 nan 0.000 0.487 316 L N 0.704 121.864 121.223 -0.106 0.000 2.375 316 L HA 0.534 4.870 4.340 -0.007 0.000 0.268 316 L C -1.998 174.829 176.870 -0.072 0.000 1.058 316 L CA -2.136 52.624 54.840 -0.132 0.000 0.803 316 L CB 1.030 42.935 42.059 -0.257 0.000 1.212 316 L HN 0.048 nan 8.230 nan 0.000 0.451 317 P HA -0.094 nan 4.420 nan 0.000 0.266 317 P C 0.116 177.401 177.300 -0.025 0.000 1.186 317 P CA -0.036 63.044 63.100 -0.035 0.000 0.767 317 P CB 0.432 32.111 31.700 -0.034 0.000 0.820 318 Q N 2.169 121.964 119.800 -0.009 0.000 2.181 318 Q HA -0.196 4.139 4.340 -0.007 0.000 0.205 318 Q C 1.286 177.294 176.000 0.013 0.000 0.980 318 Q CA 2.118 57.923 55.803 0.004 0.000 0.862 318 Q CB -0.331 28.411 28.738 0.008 0.000 0.905 318 Q HN 0.553 nan 8.270 nan 0.000 0.429 319 A N -0.114 122.711 122.820 0.007 0.000 2.308 319 A HA 0.024 4.340 4.320 -0.007 0.000 0.217 319 A C 1.826 179.417 177.584 0.011 0.000 1.216 319 A CA 0.868 52.915 52.037 0.016 0.000 0.864 319 A CB -0.347 18.657 19.000 0.007 0.000 0.902 319 A HN 0.472 nan 8.150 nan 0.000 0.499 320 T N -0.949 113.603 114.554 -0.004 0.000 2.867 320 T HA -0.038 4.308 4.350 -0.007 0.000 0.268 320 T C 1.935 176.655 174.700 0.033 0.000 1.057 320 T CA 1.918 64.005 62.100 -0.022 0.000 1.136 320 T CB -0.386 68.434 68.868 -0.079 0.000 0.874 320 T HN 0.506 nan 8.240 nan 0.000 0.466 321 A N 1.842 124.727 122.820 0.107 0.000 1.883 321 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 321 A C 2.220 179.982 177.584 0.297 0.000 1.186 321 A CA 2.059 54.261 52.037 0.274 0.000 0.624 321 A CB -0.960 18.169 19.000 0.216 0.000 0.822 321 A HN 0.587 nan 8.150 nan 0.000 0.444 322 D N -0.085 120.418 120.400 0.172 0.000 2.123 322 D HA -0.152 4.484 4.640 -0.007 0.000 0.196 322 D C 1.940 178.199 176.300 -0.067 0.000 0.992 322 D CA 1.571 55.615 54.000 0.073 0.000 0.833 322 D CB -0.512 40.335 40.800 0.079 0.000 0.954 322 D HN 0.696 nan 8.370 nan 0.000 0.455 323 E N 0.287 120.458 120.200 -0.047 0.000 2.085 323 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 323 E C 2.348 178.857 176.600 -0.152 0.000 0.994 323 E CA 0.669 57.011 56.400 -0.095 0.000 0.801 323 E CB -0.075 29.578 29.700 -0.077 0.000 0.743 323 E HN 0.360 nan 8.360 nan 0.000 0.453 324 I N -0.381 120.080 120.570 -0.183 0.000 2.400 324 I HA -0.148 4.018 4.170 -0.007 0.000 0.248 324 I C 1.589 177.419 176.117 -0.478 0.000 1.109 324 I CA 0.902 61.968 61.300 -0.389 0.000 1.425 324 I CB 0.048 37.682 38.000 -0.610 0.000 1.094 324 I HN -0.014 nan 8.210 nan 0.000 0.425 325 F N -0.033 119.845 119.950 -0.120 0.000 2.731 325 F HA 0.212 4.735 4.527 -0.008 0.000 0.298 325 F C 2.300 177.851 175.800 -0.416 0.000 1.106 325 F CA -0.033 57.902 58.000 -0.108 0.000 1.329 325 F CB -0.346 38.711 39.000 0.094 0.000 1.100 325 F HN -0.192 nan 8.300 nan 0.000 0.592 326 R N 0.990 121.152 120.500 -0.564 0.000 2.134 326 R HA -0.284 4.051 4.340 -0.007 0.000 0.248 326 R C 2.314 178.318 176.300 -0.494 0.000 1.143 326 R CA 1.802 57.332 56.100 -0.951 0.000 0.957 326 R CB -0.529 29.493 30.300 -0.463 0.000 0.867 326 R HN 0.285 nan 8.270 nan 0.000 0.441 327 A N 0.366 123.051 122.820 -0.225 0.000 2.024 327 A HA -0.207 4.108 4.320 -0.007 0.000 0.220 327 A C 1.809 179.398 177.584 0.008 0.000 1.164 327 A CA 1.501 53.487 52.037 -0.085 0.000 0.643 327 A CB -0.277 18.682 19.000 -0.068 0.000 0.806 327 A HN 0.544 nan 8.150 nan 0.000 0.451 328 Q N -1.542 118.299 119.800 0.069 0.000 2.425 328 Q HA 0.065 4.401 4.340 -0.007 0.000 0.204 328 Q C -0.523 175.650 176.000 0.289 0.000 0.933 328 Q CA -0.267 55.642 55.803 0.176 0.000 0.939 328 Q CB 0.113 28.984 28.738 0.222 0.000 1.044 328 Q HN 0.674 nan 8.270 nan 0.000 0.513 329 Y N 0.642 120.978 120.300 0.061 0.000 2.497 329 Y HA 0.199 4.744 4.550 -0.007 0.000 0.334 329 Y C 1.609 177.528 175.900 0.032 0.000 1.199 329 Y CA 0.730 58.856 58.100 0.043 0.000 1.425 329 Y CB 0.289 38.773 38.460 0.041 0.000 1.291 329 Y HN 0.314 nan 8.280 nan 0.000 0.562 330 G N 1.864 110.754 108.800 0.151 0.000 2.159 330 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.256 330 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.256 330 G C 0.160 175.101 174.900 0.068 0.000 0.977 330 G CA 0.117 45.269 45.100 0.086 0.000 0.652 330 G HN 0.522 nan 8.290 nan 0.000 0.531 331 K N -0.519 119.929 120.400 0.081 0.000 2.395 331 K HA 0.637 4.953 4.320 -0.007 0.000 0.247 331 K C 0.320 176.961 176.600 0.068 0.000 0.973 331 K CA -1.151 55.178 56.287 0.070 0.000 0.828 331 K CB 2.295 34.846 32.500 0.085 0.000 1.272 331 K HN 0.177 nan 8.250 nan 0.000 0.439 332 I N 2.773 123.382 120.570 0.064 0.000 2.845 332 I HA -0.109 4.056 4.170 -0.007 0.000 0.296 332 I C -0.289 175.889 176.117 0.102 0.000 1.216 332 I CA -0.239 61.103 61.300 0.070 0.000 1.438 332 I CB 0.364 38.398 38.000 0.056 0.000 1.342 332 I HN 0.435 nan 8.210 nan 0.000 0.577 333 L N 9.213 130.475 121.223 0.065 0.000 2.477 333 L HA 0.144 4.480 4.340 -0.007 0.000 0.272 333 L C -0.179 176.702 176.870 0.019 0.000 1.157 333 L CA 0.625 55.490 54.840 0.041 0.000 0.889 333 L CB -0.044 42.022 42.059 0.012 0.000 1.158 333 L HN 0.639 nan 8.230 nan 0.000 0.473 334 N N 4.926 123.605 118.700 -0.034 0.000 2.407 334 N HA 0.199 4.935 4.740 -0.007 0.000 0.277 334 N C 0.606 176.034 175.510 -0.138 0.000 0.995 334 N CA -0.447 52.473 53.050 -0.217 0.000 0.903 334 N CB 1.336 39.589 38.487 -0.390 0.000 1.218 334 N HN 0.797 nan 8.380 nan 0.000 0.487 335 L N 3.158 124.299 121.223 -0.137 0.000 2.291 335 L HA 0.009 4.345 4.340 -0.007 0.000 0.214 335 L C 2.332 179.173 176.870 -0.048 0.000 1.120 335 L CA 0.752 55.558 54.840 -0.057 0.000 0.799 335 L CB -0.041 42.004 42.059 -0.024 0.000 0.925 335 L HN 0.457 nan 8.230 nan 0.000 0.446 336 R N 0.012 120.452 120.500 -0.099 0.000 2.066 336 R HA -0.124 4.212 4.340 -0.007 0.000 0.232 336 R C 1.812 178.094 176.300 -0.031 0.000 1.131 336 R CA 1.445 57.506 56.100 -0.066 0.000 0.955 336 R CB -0.312 29.928 30.300 -0.100 0.000 0.851 336 R HN 0.310 nan 8.270 nan 0.000 0.432 337 D N 0.827 121.202 120.400 -0.042 0.000 2.144 337 D HA -0.136 4.500 4.640 -0.007 0.000 0.200 337 D C 1.838 178.192 176.300 0.090 0.000 0.978 337 D CA 0.712 54.719 54.000 0.011 0.000 0.833 337 D CB -0.184 40.623 40.800 0.011 0.000 0.961 337 D HN 0.034 nan 8.370 nan 0.000 0.470 338 L N 0.817 122.102 121.223 0.104 0.000 2.012 338 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 338 L C 2.244 179.252 176.870 0.229 0.000 1.073 338 L CA 1.741 56.705 54.840 0.206 0.000 0.748 338 L CB -0.519 41.586 42.059 0.077 0.000 0.891 338 L HN -0.124 nan 8.230 nan 0.000 0.431 339 Q N -0.536 119.329 119.800 0.109 0.000 2.170 339 Q HA -0.201 4.134 4.340 -0.007 0.000 0.203 339 Q C 2.082 178.130 176.000 0.080 0.000 0.976 339 Q CA 1.556 57.412 55.803 0.089 0.000 0.858 339 Q CB -0.127 28.635 28.738 0.040 0.000 0.907 339 Q HN 0.495 nan 8.270 nan 0.000 0.433 340 E N -0.992 119.241 120.200 0.055 0.000 2.072 340 E HA -0.106 4.239 4.350 -0.007 0.000 0.191 340 E C 1.877 178.465 176.600 -0.020 0.000 0.985 340 E CA 1.214 57.622 56.400 0.012 0.000 0.801 340 E CB -0.594 29.102 29.700 -0.008 0.000 0.750 340 E HN 0.533 nan 8.360 nan 0.000 0.452 341 G N 1.254 110.040 108.800 -0.023 0.000 2.442 341 G HA2 -0.229 3.726 3.960 -0.007 0.000 0.219 341 G HA3 -0.229 3.726 3.960 -0.007 0.000 0.219 341 G C 1.757 176.588 174.900 -0.115 0.000 1.141 341 G CA 0.619 45.532 45.100 -0.310 0.000 0.763 341 G HN 0.199 nan 8.290 nan 0.000 0.554 342 I N 0.218 120.928 120.570 0.234 0.000 2.226 342 I HA -0.149 4.017 4.170 -0.007 0.000 0.245 342 I C 2.803 178.994 176.117 0.123 0.000 1.100 342 I CA 1.094 62.549 61.300 0.259 0.000 1.374 342 I CB -0.109 38.018 38.000 0.212 0.000 1.057 342 I HN 0.103 nan 8.210 nan 0.000 0.413 343 K N 0.414 120.853 120.400 0.065 0.000 2.057 343 K HA -0.251 4.064 4.320 -0.007 0.000 0.207 343 K C 2.047 178.655 176.600 0.013 0.000 1.049 343 K CA 1.556 57.865 56.287 0.038 0.000 0.931 343 K CB -0.217 32.293 32.500 0.017 0.000 0.714 343 K HN 0.368 nan 8.250 nan 0.000 0.440 344 E N 1.290 121.466 120.200 -0.039 0.000 2.077 344 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 344 E C 2.110 178.673 176.600 -0.061 0.000 0.989 344 E CA 0.530 56.883 56.400 -0.078 0.000 0.800 344 E CB 0.040 29.645 29.700 -0.158 0.000 0.746 344 E HN 0.200 nan 8.360 nan 0.000 0.452 345 L N 0.642 121.843 121.223 -0.036 0.000 2.012 345 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 345 L C 2.400 179.339 176.870 0.116 0.000 1.073 345 L CA 1.946 56.798 54.840 0.021 0.000 0.748 345 L CB -0.596 41.569 42.059 0.175 0.000 0.891 345 L HN 0.303 nan 8.230 nan 0.000 0.431 346 T N -0.578 114.090 114.554 0.191 0.000 2.665 346 T HA -0.268 4.077 4.350 -0.007 0.000 0.268 346 T C 1.819 176.627 174.700 0.179 0.000 1.035 346 T CA 1.894 64.137 62.100 0.238 0.000 1.151 346 T CB -0.191 68.758 68.868 0.135 0.000 0.862 346 T HN 0.108 nan 8.240 nan 0.000 0.438 347 K N 1.216 121.668 120.400 0.087 0.000 2.097 347 K HA -0.010 4.305 4.320 -0.007 0.000 0.206 347 K C 2.329 178.953 176.600 0.039 0.000 1.049 347 K CA 1.133 57.452 56.287 0.053 0.000 0.933 347 K CB -0.169 32.340 32.500 0.016 0.000 0.717 347 K HN 0.089 nan 8.250 nan 0.000 0.442 348 R N -0.622 119.872 120.500 -0.010 0.000 2.081 348 R HA -0.114 4.221 4.340 -0.007 0.000 0.235 348 R C 2.275 178.540 176.300 -0.057 0.000 1.131 348 R CA 1.491 57.546 56.100 -0.075 0.000 0.960 348 R CB -0.801 29.396 30.300 -0.173 0.000 0.856 348 R HN 0.327 nan 8.270 nan 0.000 0.436 349 Y N 1.474 121.803 120.300 0.048 0.000 2.128 349 Y HA -0.261 4.284 4.550 -0.008 0.000 0.284 349 Y C 2.820 178.809 175.900 0.149 0.000 1.154 349 Y CA 1.850 60.007 58.100 0.095 0.000 1.149 349 Y CB -0.586 37.924 38.460 0.084 0.000 0.976 349 Y HN 0.214 nan 8.280 nan 0.000 0.505 350 Q N 0.290 120.243 119.800 0.256 0.000 2.061 350 Q HA -0.234 4.102 4.340 -0.007 0.000 0.204 350 Q C 1.578 177.646 176.000 0.114 0.000 0.984 350 Q CA 1.985 57.885 55.803 0.162 0.000 0.846 350 Q CB -0.151 28.650 28.738 0.106 0.000 0.902 350 Q HN 0.399 nan 8.270 nan 0.000 0.421 351 D N 0.195 120.645 120.400 0.084 0.000 2.158 351 D HA -0.166 4.470 4.640 -0.007 0.000 0.197 351 D C 1.521 177.863 176.300 0.070 0.000 0.995 351 D CA 1.029 55.060 54.000 0.053 0.000 0.846 351 D CB -0.071 40.743 40.800 0.024 0.000 0.941 351 D HN 0.321 nan 8.370 nan 0.000 0.456 352 Q N -0.784 119.091 119.800 0.125 0.000 2.365 352 Q HA 0.237 4.573 4.340 -0.007 0.000 0.203 352 Q C 1.324 177.439 176.000 0.191 0.000 0.929 352 Q CA 0.529 56.437 55.803 0.175 0.000 0.948 352 Q CB 0.771 29.645 28.738 0.227 0.000 1.043 352 Q HN 0.381 nan 8.270 nan 0.000 0.505 353 G N 0.204 109.061 108.800 0.096 0.000 2.176 353 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.232 353 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.232 353 G C -0.270 174.493 174.900 -0.228 0.000 0.986 353 G CA -0.410 44.634 45.100 -0.093 0.000 0.643 353 G HN 0.338 nan 8.290 nan 0.000 0.522 354 Y N 1.302 121.655 120.300 0.089 0.000 2.821 354 Y HA 0.432 4.982 4.550 0.001 0.000 0.331 354 Y C 1.646 177.589 175.900 0.071 0.000 1.251 354 Y CA -0.067 58.085 58.100 0.087 0.000 1.494 354 Y CB 0.789 39.344 38.460 0.159 0.000 1.493 354 Y HN 0.366 nan 8.280 nan 0.000 0.496 355 V N -0.955 119.013 119.914 0.090 0.000 3.623 355 V HA 0.058 4.174 4.120 -0.007 0.000 0.271 355 V C 0.636 176.760 176.094 0.049 0.000 1.248 355 V CA 0.873 63.215 62.300 0.070 0.000 1.156 355 V CB -0.413 31.426 31.823 0.028 0.000 0.870 355 V HN 0.667 nan 8.190 nan 0.000 0.453 356 L N 0.923 122.173 121.223 0.044 0.000 3.122 356 L HA 0.630 4.966 4.340 -0.007 0.000 0.274 356 L C 1.201 178.060 176.870 -0.017 0.000 1.222 356 L CA 0.067 54.914 54.840 0.013 0.000 1.028 356 L CB 0.203 42.266 42.059 0.006 0.000 1.386 356 L HN 0.286 nan 8.230 nan 0.000 0.578 357 A N 0.803 123.598 122.820 -0.041 0.000 2.488 357 A HA 0.405 4.720 4.320 -0.007 0.000 0.249 357 A C -0.125 177.375 177.584 -0.140 0.000 1.083 357 A CA 0.244 52.161 52.037 -0.200 0.000 0.768 357 A CB 0.059 18.760 19.000 -0.499 0.000 1.017 357 A HN 0.338 nan 8.150 nan 0.000 0.496 358 N N 1.103 119.717 118.700 -0.143 0.000 2.260 358 N HA 0.326 5.062 4.740 -0.007 0.000 0.293 358 N C -0.943 174.525 175.510 -0.070 0.000 1.058 358 N CA -0.482 52.524 53.050 -0.073 0.000 0.824 358 N CB 2.065 40.525 38.487 -0.044 0.000 1.551 358 N HN 0.321 nan 8.380 nan 0.000 0.475 359 V N 1.710 121.609 119.914 -0.026 0.000 2.599 359 V HA 0.043 4.159 4.120 -0.007 0.000 0.300 359 V C 0.408 176.489 176.094 -0.021 0.000 1.034 359 V CA -0.160 62.133 62.300 -0.011 0.000 1.115 359 V CB 0.739 32.572 31.823 0.017 0.000 0.934 359 V HN 0.282 nan 8.190 nan 0.000 0.485 360 V N 6.172 126.072 119.914 -0.024 0.000 2.385 360 V HA 0.682 4.798 4.120 -0.007 0.000 0.269 360 V C 1.021 177.103 176.094 -0.020 0.000 1.043 360 V CA 0.832 63.118 62.300 -0.023 0.000 0.906 360 V CB 0.123 31.930 31.823 -0.025 0.000 0.995 360 V HN 1.336 nan 8.190 nan 0.000 0.467 361 G N 4.747 113.535 108.800 -0.021 0.000 2.564 361 G HA2 0.053 4.008 3.960 -0.007 0.000 0.273 361 G HA3 0.053 4.008 3.960 -0.007 0.000 0.273 361 G C 0.148 175.033 174.900 -0.024 0.000 1.242 361 G CA 0.153 45.239 45.100 -0.023 0.000 0.951 361 G HN 1.606 nan 8.290 nan 0.000 0.564 362 A N 0.377 123.180 122.820 -0.028 0.000 2.311 362 A HA 0.864 5.180 4.320 -0.007 0.000 0.334 362 A C -2.232 175.334 177.584 -0.030 0.000 1.139 362 A CA -0.703 51.315 52.037 -0.031 0.000 0.830 362 A CB 0.873 19.848 19.000 -0.043 0.000 1.234 362 A HN 0.759 nan 8.150 nan 0.000 0.483 363 P HA 0.119 nan 4.420 nan 0.000 0.264 363 P C -0.906 176.370 177.300 -0.039 0.000 1.193 363 P CA 0.216 63.290 63.100 -0.043 0.000 0.763 363 P CB 0.374 32.042 31.700 -0.052 0.000 0.810 364 Q N 2.027 121.802 119.800 -0.042 0.000 2.303 364 Q HA 0.414 4.750 4.340 -0.007 0.000 0.257 364 Q C -1.049 174.927 176.000 -0.039 0.000 0.941 364 Q CA -0.849 54.934 55.803 -0.033 0.000 0.931 364 Q CB 0.903 29.624 28.738 -0.028 0.000 1.215 364 Q HN 0.131 nan 8.270 nan 0.000 0.437 365 V N 2.262 122.160 119.914 -0.027 0.000 2.398 365 V HA 0.284 4.400 4.120 -0.007 0.000 0.286 365 V C 0.134 176.216 176.094 -0.020 0.000 1.026 365 V CA -0.639 61.643 62.300 -0.029 0.000 0.868 365 V CB 1.540 33.355 31.823 -0.013 0.000 0.982 365 V HN 0.820 nan 8.190 nan 0.000 0.443 366 S N 2.545 118.227 115.700 -0.030 0.000 2.610 366 S HA 0.208 4.674 4.470 -0.007 0.000 0.273 366 S C 1.210 175.800 174.600 -0.017 0.000 1.274 366 S CA -0.530 57.656 58.200 -0.023 0.000 1.023 366 S CB 1.179 64.359 63.200 -0.033 0.000 0.962 366 S HN 0.859 nan 8.310 nan 0.000 0.523 367 E N 1.489 121.684 120.200 -0.008 0.000 2.209 367 E HA -0.199 4.147 4.350 -0.007 0.000 0.196 367 E C 0.634 177.226 176.600 -0.013 0.000 0.993 367 E CA 1.140 57.538 56.400 -0.004 0.000 0.819 367 E CB -0.178 29.523 29.700 0.001 0.000 0.745 367 E HN 0.532 nan 8.360 nan 0.000 0.477 368 N N -0.430 118.257 118.700 -0.023 0.000 2.515 368 N HA 0.038 4.774 4.740 -0.007 0.000 0.191 368 N C 0.853 176.333 175.510 -0.050 0.000 1.182 368 N CA 0.802 53.832 53.050 -0.033 0.000 0.879 368 N CB 0.540 39.007 38.487 -0.035 0.000 0.984 368 N HN 0.184 nan 8.380 nan 0.000 0.453 369 G N -0.678 108.092 108.800 -0.049 0.000 2.147 369 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.244 369 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.244 369 G C -0.347 174.488 174.900 -0.108 0.000 1.005 369 G CA 0.116 45.174 45.100 -0.068 0.000 0.713 369 G HN 0.233 nan 8.290 nan 0.000 0.515 370 V N 0.909 120.765 119.914 -0.096 0.000 2.385 370 V HA 0.471 4.587 4.120 -0.007 0.000 0.269 370 V C 0.753 176.786 176.094 -0.101 0.000 1.043 370 V CA -0.649 61.583 62.300 -0.114 0.000 0.906 370 V CB 1.671 33.441 31.823 -0.089 0.000 0.995 370 V HN 0.243 nan 8.190 nan 0.000 0.467 371 V N 4.699 124.536 119.914 -0.130 0.000 2.383 371 V HA 0.333 4.449 4.120 -0.007 0.000 0.275 371 V C 0.473 176.491 176.094 -0.127 0.000 1.036 371 V CA -0.232 61.990 62.300 -0.129 0.000 0.889 371 V CB 1.570 33.288 31.823 -0.176 0.000 0.985 371 V HN 0.923 nan 8.190 nan 0.000 0.459 372 T N 7.070 121.569 114.554 -0.091 0.000 2.749 372 T HA 0.568 4.914 4.350 -0.007 0.000 0.287 372 T C -0.237 174.423 174.700 -0.068 0.000 0.970 372 T CA -0.272 61.785 62.100 -0.072 0.000 0.980 372 T CB 0.591 69.430 68.868 -0.047 0.000 0.924 372 T HN 0.363 nan 8.240 nan 0.000 0.456 373 L N 3.694 124.878 121.223 -0.065 0.000 2.262 373 L HA 0.433 4.769 4.340 -0.007 0.000 0.288 373 L C 0.472 177.337 176.870 -0.009 0.000 1.035 373 L CA -0.698 54.119 54.840 -0.038 0.000 0.820 373 L CB 1.192 43.233 42.059 -0.031 0.000 1.204 373 L HN 0.546 nan 8.230 nan 0.000 0.424 374 Q N 2.689 122.481 119.800 -0.013 0.000 2.288 374 Q HA 0.460 4.795 4.340 -0.007 0.000 0.258 374 Q C -1.213 174.780 176.000 -0.012 0.000 0.957 374 Q CA -0.342 55.454 55.803 -0.011 0.000 0.919 374 Q CB 1.434 30.161 28.738 -0.017 0.000 1.185 374 Q HN 0.455 nan 8.270 nan 0.000 0.408 375 V N 2.762 122.665 119.914 -0.019 0.000 2.588 375 V HA 0.560 4.675 4.120 -0.007 0.000 0.304 375 V C -0.547 175.491 176.094 -0.094 0.000 1.042 375 V CA -0.953 61.311 62.300 -0.059 0.000 0.877 375 V CB 1.701 33.489 31.823 -0.057 0.000 0.996 375 V HN 0.861 nan 8.190 nan 0.000 0.425 376 A N 3.005 125.759 122.820 -0.110 0.000 2.527 376 A HA 0.412 4.728 4.320 -0.007 0.000 0.313 376 A C 0.905 178.385 177.584 -0.173 0.000 1.410 376 A CA -0.257 51.719 52.037 -0.102 0.000 1.060 376 A CB -0.174 18.786 19.000 -0.067 0.000 1.137 376 A HN 0.947 nan 8.150 nan 0.000 0.542 377 E N 2.197 122.279 120.200 -0.196 0.000 2.158 377 E HA 0.239 4.585 4.350 -0.007 0.000 0.191 377 E C 1.118 177.673 176.600 -0.075 0.000 0.982 377 E CA 0.628 56.839 56.400 -0.315 0.000 0.823 377 E CB 0.003 29.537 29.700 -0.276 0.000 0.766 377 E HN 1.144 nan 8.360 nan 0.000 0.468 378 G N 0.345 109.154 108.800 0.015 0.000 2.746 378 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.685 378 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.685 378 G C -0.670 174.376 174.900 0.244 0.000 1.350 378 G CA -0.526 44.644 45.100 0.117 0.000 0.837 378 G HN 0.105 nan 8.290 nan 0.000 0.564 379 V N -0.077 119.946 119.914 0.181 0.000 2.823 379 V HA 0.775 4.891 4.120 -0.007 0.000 0.312 379 V C 0.279 176.402 176.094 0.047 0.000 1.072 379 V CA -0.716 61.694 62.300 0.184 0.000 0.937 379 V CB 1.975 33.857 31.823 0.098 0.000 1.013 379 V HN 1.090 nan 8.190 nan 0.000 0.430 380 V N 4.004 123.900 119.914 -0.030 0.000 2.735 380 V HA 0.711 4.827 4.120 -0.007 0.000 0.310 380 V C -0.379 175.678 176.094 -0.061 0.000 1.061 380 V CA -0.453 61.764 62.300 -0.139 0.000 0.913 380 V CB 1.931 33.538 31.823 -0.359 0.000 1.005 380 V HN 1.075 nan 8.190 nan 0.000 0.428 381 E N 0.000 120.170 120.200 -0.050 0.000 2.725 381 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 381 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 381 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440