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 2cjf_1_B DATA FIRST_RESID 202 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.310 176.300 0.016 0.000 0.893 202 R CA 0.000 56.108 56.100 0.013 0.000 0.921 202 R CB 0.000 30.307 30.300 0.012 0.000 0.687 203 S N 0.047 115.755 115.700 0.013 0.000 2.697 203 S HA 0.365 4.835 4.470 -0.000 0.000 0.289 203 S C 0.274 174.886 174.600 0.019 0.000 1.149 203 S CA -0.834 57.376 58.200 0.017 0.000 0.850 203 S CB 1.742 64.950 63.200 0.014 0.000 1.151 203 S HN 0.582 nan 8.310 nan 0.000 0.491 204 L N 1.666 122.904 121.223 0.025 0.000 2.046 204 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 204 L C 2.616 179.501 176.870 0.024 0.000 1.077 204 L CA 2.574 57.433 54.840 0.031 0.000 0.747 204 L CB -1.138 40.945 42.059 0.040 0.000 0.896 204 L HN 0.961 nan 8.230 nan 0.000 0.432 205 A N -0.079 122.752 122.820 0.019 0.000 2.121 205 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 205 A C 1.768 179.353 177.584 0.003 0.000 1.154 205 A CA 1.584 53.628 52.037 0.013 0.000 0.679 205 A CB -0.716 18.291 19.000 0.012 0.000 0.795 205 A HN 0.766 nan 8.150 nan 0.000 0.458 206 N N -1.552 117.146 118.700 -0.003 0.000 2.143 206 N HA 0.390 5.130 4.740 -0.000 0.000 0.222 206 N C -0.183 175.306 175.510 -0.034 0.000 1.264 206 N CA 0.747 53.788 53.050 -0.015 0.000 0.897 206 N CB 0.368 38.848 38.487 -0.012 0.000 1.092 206 N HN 0.335 nan 8.380 nan 0.000 0.516 207 A N 0.859 123.656 122.820 -0.038 0.000 2.520 207 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 207 A C -3.031 174.512 177.584 -0.069 0.000 1.051 207 A CA -1.189 50.799 52.037 -0.083 0.000 0.690 207 A CB 1.565 20.524 19.000 -0.068 0.000 1.281 207 A HN -0.013 nan 8.150 nan 0.000 0.402 208 P HA 0.299 nan 4.420 nan 0.000 0.270 208 P C -0.509 176.853 177.300 0.104 0.000 1.223 208 P CA -0.008 63.082 63.100 -0.017 0.000 0.785 208 P CB 0.357 32.036 31.700 -0.034 0.000 0.923 209 I N 1.691 122.340 120.570 0.131 0.000 2.396 209 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 209 I C 0.955 177.189 176.117 0.195 0.000 1.056 209 I CA -0.501 60.889 61.300 0.151 0.000 1.365 209 I CB 0.325 38.393 38.000 0.112 0.000 1.407 209 I HN 0.299 nan 8.210 nan 0.000 0.509 210 M N 8.672 128.369 119.600 0.162 0.000 2.217 210 M HA 0.312 4.792 4.480 -0.000 0.000 0.352 210 M C -0.807 175.471 176.300 -0.036 0.000 1.376 210 M CA 0.791 56.057 55.300 -0.057 0.000 1.107 210 M CB 0.030 32.423 32.600 -0.344 0.000 1.723 210 M HN 0.366 nan 8.290 nan 0.000 0.461 211 I N 7.337 127.867 120.570 -0.066 0.000 2.448 211 I HA 0.302 4.472 4.170 -0.000 0.000 0.281 211 I C -1.211 174.738 176.117 -0.280 0.000 1.027 211 I CA -0.457 60.791 61.300 -0.088 0.000 1.111 211 I CB 0.818 38.870 38.000 0.086 0.000 1.236 211 I HN 0.595 nan 8.210 nan 0.000 0.452 212 L N 6.488 127.618 121.223 -0.156 0.000 2.289 212 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 212 L C -0.134 176.683 176.870 -0.089 0.000 1.049 212 L CA -0.419 54.356 54.840 -0.109 0.000 0.804 212 L CB 0.812 42.883 42.059 0.021 0.000 1.195 212 L HN 0.578 nan 8.230 nan 0.000 0.428 213 N N 1.651 120.297 118.700 -0.090 0.000 2.269 213 N HA 0.528 5.268 4.740 -0.000 0.000 0.304 213 N C -0.204 175.331 175.510 0.043 0.000 1.072 213 N CA -0.318 52.715 53.050 -0.028 0.000 0.802 213 N CB 2.723 41.164 38.487 -0.075 0.000 1.348 213 N HN 0.730 nan 8.380 nan 0.000 0.484 214 G N 0.648 109.468 108.800 0.034 0.000 2.828 214 G HA2 0.513 4.473 3.960 -0.000 0.000 0.244 214 G HA3 0.513 4.473 3.960 -0.000 0.000 0.244 214 G C -2.693 172.195 174.900 -0.020 0.000 1.365 214 G CA -1.087 44.047 45.100 0.056 0.000 1.041 214 G HN 0.267 nan 8.290 nan 0.000 0.560 215 P HA 0.034 nan 4.420 nan 0.000 0.269 215 P C -0.193 177.025 177.300 -0.136 0.000 1.215 215 P CA 0.122 63.121 63.100 -0.169 0.000 0.780 215 P CB 0.587 32.053 31.700 -0.388 0.000 0.898 216 N N -0.369 118.270 118.700 -0.101 0.000 2.809 216 N HA -0.199 4.541 4.740 -0.000 0.000 0.244 216 N C 0.914 176.378 175.510 -0.077 0.000 1.018 216 N CA 0.830 53.830 53.050 -0.083 0.000 0.917 216 N CB -1.661 36.768 38.487 -0.096 0.000 1.130 216 N HN 0.449 nan 8.380 nan 0.000 0.591 217 L N 1.451 122.640 121.223 -0.057 0.000 2.552 217 L HA -0.053 4.287 4.340 -0.000 0.000 0.227 217 L C 2.176 179.041 176.870 -0.007 0.000 1.146 217 L CA 0.676 55.489 54.840 -0.045 0.000 0.858 217 L CB -0.320 41.737 42.059 -0.004 0.000 0.969 217 L HN 0.316 nan 8.230 nan 0.000 0.451 218 N N 1.315 120.019 118.700 0.005 0.000 2.104 218 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 218 N C 1.560 177.077 175.510 0.011 0.000 1.024 218 N CA 1.634 54.700 53.050 0.027 0.000 0.853 218 N CB -0.661 37.847 38.487 0.035 0.000 1.008 218 N HN 0.388 nan 8.380 nan 0.000 0.424 219 L N 0.341 121.559 121.223 -0.008 0.000 2.610 219 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 219 L C 0.584 177.444 176.870 -0.017 0.000 1.149 219 L CA -0.539 54.295 54.840 -0.010 0.000 0.872 219 L CB -0.518 41.532 42.059 -0.014 0.000 0.992 219 L HN 0.079 nan 8.230 nan 0.000 0.447 220 L N 2.230 123.433 121.223 -0.034 0.000 2.737 220 L HA 0.068 4.408 4.340 -0.000 0.000 0.279 220 L C 1.083 177.958 176.870 0.008 0.000 1.200 220 L CA 1.335 56.152 54.840 -0.038 0.000 0.952 220 L CB -0.307 41.735 42.059 -0.029 0.000 1.240 220 L HN 0.349 nan 8.230 nan 0.000 0.486 221 G N 3.021 111.844 108.800 0.039 0.000 2.131 221 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.201 221 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.201 221 G C 0.558 175.481 174.900 0.038 0.000 1.000 221 G CA 0.360 45.491 45.100 0.052 0.000 0.680 221 G HN 0.683 nan 8.290 nan 0.000 0.514 222 Q N -0.926 118.896 119.800 0.036 0.000 2.356 222 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 222 Q C 1.146 177.171 176.000 0.042 0.000 0.901 222 Q CA 0.911 56.733 55.803 0.031 0.000 0.938 222 Q CB 0.511 29.262 28.738 0.021 0.000 1.081 222 Q HN 0.847 nan 8.270 nan 0.000 0.517 223 R N -1.893 118.645 120.500 0.064 0.000 2.765 223 R HA 0.174 4.514 4.340 -0.000 0.000 0.277 223 R C -1.270 175.106 176.300 0.127 0.000 1.028 223 R CA -0.826 55.319 56.100 0.076 0.000 0.860 223 R CB 0.427 30.767 30.300 0.066 0.000 1.270 223 R HN -0.120 nan 8.270 nan 0.000 0.484 224 Q N 0.426 120.287 119.800 0.102 0.000 2.431 224 Q HA -0.114 4.226 4.340 -0.000 0.000 0.344 224 Q C -1.442 174.606 176.000 0.080 0.000 1.384 224 Q CA 0.458 56.316 55.803 0.091 0.000 0.984 224 Q CB -0.355 28.460 28.738 0.128 0.000 1.204 224 Q HN 0.576 nan 8.270 nan 0.000 0.392 225 P HA -0.164 nan 4.420 nan 0.000 0.221 225 P C 0.419 177.717 177.300 -0.003 0.000 1.150 225 P CA 1.260 64.388 63.100 0.048 0.000 0.800 225 P CB 0.205 31.927 31.700 0.037 0.000 0.787 226 E N -0.082 120.101 120.200 -0.027 0.000 2.267 226 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 226 E C 1.901 178.431 176.600 -0.118 0.000 0.998 226 E CA 1.114 57.481 56.400 -0.054 0.000 0.830 226 E CB -0.762 28.909 29.700 -0.048 0.000 0.751 226 E HN 0.382 nan 8.360 nan 0.000 0.491 227 I N -2.055 118.388 120.570 -0.212 0.000 3.718 227 I HA 0.019 4.189 4.170 -0.000 0.000 0.297 227 I C 0.996 176.810 176.117 -0.505 0.000 1.220 227 I CA 0.296 61.321 61.300 -0.459 0.000 1.381 227 I CB 0.301 37.824 38.000 -0.795 0.000 1.238 227 I HN 0.003 nan 8.210 nan 0.000 0.448 228 Y N 1.350 121.670 120.300 0.032 0.000 2.481 228 Y HA 0.479 5.029 4.550 -0.000 0.000 0.247 228 Y C 1.384 177.306 175.900 0.038 0.000 1.151 228 Y CA 0.141 58.267 58.100 0.043 0.000 1.238 228 Y CB 0.653 39.142 38.460 0.047 0.000 1.179 228 Y HN 0.173 nan 8.280 nan 0.000 0.524 229 G N 0.344 109.213 108.800 0.114 0.000 2.760 229 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 229 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 229 G C 0.447 175.394 174.900 0.079 0.000 1.359 229 G CA -0.048 45.099 45.100 0.078 0.000 0.861 229 G HN 0.139 nan 8.290 nan 0.000 0.541 230 S N -0.207 115.522 115.700 0.048 0.000 2.523 230 S HA 0.239 4.709 4.470 -0.000 0.000 0.217 230 S C 0.475 175.089 174.600 0.023 0.000 0.996 230 S CA 0.575 58.797 58.200 0.036 0.000 0.921 230 S CB 0.298 63.511 63.200 0.021 0.000 0.829 230 S HN 0.643 nan 8.310 nan 0.000 0.495 231 D N 3.208 123.619 120.400 0.019 0.000 2.424 231 D HA 0.237 4.877 4.640 -0.000 0.000 0.244 231 D C 0.786 177.084 176.300 -0.004 0.000 1.134 231 D CA 0.376 54.373 54.000 -0.004 0.000 0.881 231 D CB 0.796 41.584 40.800 -0.020 0.000 1.191 231 D HN 0.241 nan 8.370 nan 0.000 0.445 232 T N 0.143 114.683 114.554 -0.023 0.000 2.754 232 T HA 0.067 4.417 4.350 -0.000 0.000 0.286 232 T C 1.153 175.826 174.700 -0.045 0.000 0.997 232 T CA -0.793 61.293 62.100 -0.023 0.000 0.982 232 T CB 0.619 69.471 68.868 -0.025 0.000 1.027 232 T HN 0.221 nan 8.240 nan 0.000 0.529 233 L N 1.261 122.472 121.223 -0.021 0.000 2.046 233 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 233 L C 2.869 179.680 176.870 -0.097 0.000 1.077 233 L CA 2.298 57.137 54.840 -0.001 0.000 0.747 233 L CB -1.488 40.624 42.059 0.088 0.000 0.896 233 L HN 0.945 nan 8.230 nan 0.000 0.432 234 A N -0.614 122.150 122.820 -0.094 0.000 1.892 234 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 234 A C 2.000 179.463 177.584 -0.203 0.000 1.188 234 A CA 2.115 54.059 52.037 -0.154 0.000 0.631 234 A CB -0.944 18.002 19.000 -0.090 0.000 0.822 234 A HN 0.532 nan 8.150 nan 0.000 0.447 235 D N -0.222 120.090 120.400 -0.148 0.000 2.104 235 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 235 D C 2.104 178.276 176.300 -0.213 0.000 0.994 235 D CA 1.614 55.525 54.000 -0.148 0.000 0.830 235 D CB -0.693 40.049 40.800 -0.096 0.000 0.959 235 D HN 0.243 nan 8.370 nan 0.000 0.452 236 V N 1.130 120.887 119.914 -0.261 0.000 2.287 236 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 236 V C 2.505 178.260 176.094 -0.566 0.000 1.053 236 V CA 1.991 64.056 62.300 -0.391 0.000 1.027 236 V CB -0.570 30.983 31.823 -0.450 0.000 0.646 236 V HN 0.237 nan 8.190 nan 0.000 0.447 237 E N 0.416 120.071 120.200 -0.908 0.000 2.049 237 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 237 E C 2.257 178.506 176.600 -0.586 0.000 1.007 237 E CA 1.731 57.315 56.400 -1.360 0.000 0.809 237 E CB -0.343 28.497 29.700 -1.433 0.000 0.749 237 E HN 0.532 nan 8.360 nan 0.000 0.450 238 A N 1.314 123.899 122.820 -0.392 0.000 1.927 238 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 238 A C 2.289 179.773 177.584 -0.166 0.000 1.185 238 A CA 1.563 53.466 52.037 -0.223 0.000 0.639 238 A CB -0.841 18.058 19.000 -0.168 0.000 0.820 238 A HN 0.433 nan 8.150 nan 0.000 0.451 239 L N -1.021 120.096 121.223 -0.177 0.000 2.141 239 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 239 L C 2.561 179.388 176.870 -0.071 0.000 1.094 239 L CA 1.417 56.191 54.840 -0.109 0.000 0.763 239 L CB -0.403 41.587 42.059 -0.116 0.000 0.908 239 L HN 0.571 nan 8.230 nan 0.000 0.437 240 C N -1.702 117.536 119.300 -0.103 0.000 2.475 240 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 240 C C 2.740 177.726 174.990 -0.007 0.000 1.322 240 C CA 0.020 59.033 59.018 -0.009 0.000 1.734 240 C CB -0.260 27.504 27.740 0.040 0.000 2.005 240 C HN 0.320 nan 8.230 nan 0.000 0.495 241 V N 2.630 122.503 119.914 -0.067 0.000 2.324 241 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 241 V C 2.625 178.712 176.094 -0.013 0.000 1.060 241 V CA 2.534 64.811 62.300 -0.039 0.000 1.042 241 V CB -0.718 31.062 31.823 -0.070 0.000 0.650 241 V HN 0.734 nan 8.190 nan 0.000 0.450 242 K N 1.143 121.531 120.400 -0.021 0.000 2.001 242 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 242 K C 2.140 178.760 176.600 0.034 0.000 1.048 242 K CA 1.834 58.118 56.287 -0.005 0.000 0.932 242 K CB -0.651 31.838 32.500 -0.018 0.000 0.715 242 K HN 0.306 nan 8.250 nan 0.000 0.437 243 A N 1.239 124.098 122.820 0.066 0.000 2.015 243 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 243 A C 2.401 180.128 177.584 0.239 0.000 1.163 243 A CA 1.548 53.682 52.037 0.161 0.000 0.646 243 A CB -0.721 18.370 19.000 0.152 0.000 0.806 243 A HN 0.560 nan 8.150 nan 0.000 0.448 244 A N -0.003 122.903 122.820 0.143 0.000 1.872 244 A HA 0.236 4.556 4.320 -0.000 0.000 0.214 244 A C 2.523 180.179 177.584 0.120 0.000 1.187 244 A CA 1.807 53.929 52.037 0.143 0.000 0.614 244 A CB -1.130 17.928 19.000 0.096 0.000 0.826 244 A HN 1.046 nan 8.150 nan 0.000 0.442 245 A N 0.214 123.071 122.820 0.061 0.000 1.903 245 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 245 A C 2.486 180.062 177.584 -0.014 0.000 1.191 245 A CA 2.555 54.605 52.037 0.022 0.000 0.638 245 A CB -1.217 17.784 19.000 0.000 0.000 0.823 245 A HN 1.269 nan 8.150 nan 0.000 0.451 246 A N -1.794 120.990 122.820 -0.060 0.000 2.084 246 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 246 A C 1.690 179.003 177.584 -0.451 0.000 1.161 246 A CA 1.677 53.554 52.037 -0.266 0.000 0.653 246 A CB -0.707 18.070 19.000 -0.370 0.000 0.802 246 A HN 0.742 nan 8.150 nan 0.000 0.457 247 H N -2.344 116.742 119.070 0.026 0.000 2.674 247 H HA 0.328 4.884 4.556 -0.000 0.000 0.274 247 H C 1.272 176.613 175.328 0.023 0.000 1.121 247 H CA 0.476 56.541 56.048 0.028 0.000 1.132 247 H CB 0.349 30.133 29.762 0.037 0.000 1.606 247 H HN 0.636 nan 8.280 nan 0.000 0.558 248 G N 0.915 109.760 108.800 0.075 0.000 2.130 248 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 248 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 248 G C 0.435 175.367 174.900 0.053 0.000 0.999 248 G CA 0.008 45.139 45.100 0.051 0.000 0.686 248 G HN 0.718 nan 8.290 nan 0.000 0.515 249 G N -1.266 107.574 108.800 0.066 0.000 2.714 249 G HA2 0.988 4.948 3.960 -0.000 0.000 0.292 249 G HA3 0.988 4.948 3.960 -0.000 0.000 0.292 249 G C -0.208 174.720 174.900 0.047 0.000 1.308 249 G CA 0.486 45.622 45.100 0.061 0.000 0.964 249 G HN 1.230 nan 8.290 nan 0.000 0.484 250 T N -2.611 111.969 114.554 0.043 0.000 2.916 250 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 250 T C -0.385 174.352 174.700 0.061 0.000 1.064 250 T CA -0.554 61.569 62.100 0.038 0.000 1.011 250 T CB 1.490 70.368 68.868 0.017 0.000 1.152 250 T HN 1.589 nan 8.240 nan 0.000 0.510 251 V N -1.598 118.356 119.914 0.067 0.000 2.962 251 V HA 0.805 4.925 4.120 -0.000 0.000 0.313 251 V C -1.623 174.538 176.094 0.113 0.000 1.099 251 V CA -0.846 61.519 62.300 0.109 0.000 0.971 251 V CB 2.108 34.014 31.823 0.138 0.000 1.028 251 V HN 0.970 nan 8.190 nan 0.000 0.430 252 D N 3.012 123.501 120.400 0.150 0.000 2.434 252 D HA 0.316 4.956 4.640 -0.000 0.000 0.275 252 D C -1.246 175.087 176.300 0.055 0.000 1.172 252 D CA -0.284 53.788 54.000 0.121 0.000 0.916 252 D CB 0.695 41.660 40.800 0.276 0.000 1.041 252 D HN 0.559 nan 8.370 nan 0.000 0.501 253 F N 3.667 123.574 119.950 -0.072 0.000 2.421 253 F HA 0.407 4.934 4.527 -0.000 0.000 0.358 253 F C 0.298 176.010 175.800 -0.145 0.000 1.115 253 F CA -0.261 57.688 58.000 -0.084 0.000 1.160 253 F CB 0.318 39.281 39.000 -0.062 0.000 1.123 253 F HN 0.090 nan 8.300 nan 0.000 0.508 254 R N 3.611 123.830 120.500 -0.468 0.000 2.930 254 R HA 0.579 4.919 4.340 -0.000 0.000 0.257 254 R C -1.345 174.788 176.300 -0.279 0.000 1.107 254 R CA -1.286 54.565 56.100 -0.415 0.000 0.999 254 R CB 1.778 31.541 30.300 -0.895 0.000 1.209 254 R HN 0.471 nan 8.270 nan 0.000 0.486 255 Q N 1.039 120.874 119.800 0.057 0.000 2.352 255 Q HA 0.343 4.683 4.340 -0.000 0.000 0.270 255 Q C -1.939 174.276 176.000 0.360 0.000 1.006 255 Q CA -0.244 55.662 55.803 0.173 0.000 0.880 255 Q CB 2.642 31.429 28.738 0.083 0.000 1.392 255 Q HN 0.636 nan 8.270 nan 0.000 0.401 256 S N 2.834 118.697 115.700 0.272 0.000 2.536 256 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 256 S C -0.369 174.295 174.600 0.106 0.000 1.134 256 S CA -0.475 57.825 58.200 0.167 0.000 0.897 256 S CB 0.963 64.105 63.200 -0.096 0.000 1.094 256 S HN 0.650 nan 8.310 nan 0.000 0.473 257 N N 2.106 120.840 118.700 0.056 0.000 2.461 257 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 257 N C -0.503 174.969 175.510 -0.062 0.000 1.134 257 N CA 0.455 53.471 53.050 -0.057 0.000 0.878 257 N CB -0.099 38.283 38.487 -0.175 0.000 0.972 257 N HN 0.598 nan 8.380 nan 0.000 0.456 258 H N 0.614 119.721 119.070 0.061 0.000 2.581 258 H HA 0.087 4.643 4.556 -0.000 0.000 0.308 258 H C 0.825 176.038 175.328 -0.192 0.000 1.040 258 H CA -0.193 55.826 56.048 -0.048 0.000 1.231 258 H CB 1.668 31.339 29.762 -0.152 0.000 1.396 258 H HN 0.224 nan 8.280 nan 0.000 0.467 259 E N 3.053 123.033 120.200 -0.367 0.000 2.171 259 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 259 E C 1.780 178.135 176.600 -0.408 0.000 0.997 259 E CA 1.129 57.069 56.400 -0.767 0.000 0.810 259 E CB 0.062 29.080 29.700 -1.137 0.000 0.738 259 E HN 0.882 nan 8.360 nan 0.000 0.467 260 G N 0.356 108.983 108.800 -0.288 0.000 2.511 260 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 260 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 260 G C 1.324 176.024 174.900 -0.335 0.000 1.133 260 G CA 0.564 45.504 45.100 -0.267 0.000 0.792 260 G HN 0.356 nan 8.290 nan 0.000 0.539 261 E N 0.008 119.963 120.200 -0.408 0.000 2.102 261 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 261 E C 2.330 178.432 176.600 -0.830 0.000 0.971 261 E CA -0.059 55.920 56.400 -0.701 0.000 0.821 261 E CB -0.173 29.045 29.700 -0.804 0.000 0.777 261 E HN 0.352 nan 8.360 nan 0.000 0.460 262 L N 0.655 121.572 121.223 -0.510 0.000 1.990 262 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 262 L C 2.552 179.305 176.870 -0.194 0.000 1.072 262 L CA 1.288 55.996 54.840 -0.220 0.000 0.755 262 L CB -0.623 41.369 42.059 -0.110 0.000 0.889 262 L HN 0.131 nan 8.230 nan 0.000 0.432 263 V N -0.334 119.410 119.914 -0.283 0.000 2.282 263 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 263 V C 2.217 178.012 176.094 -0.497 0.000 1.057 263 V CA 2.064 64.145 62.300 -0.365 0.000 1.032 263 V CB -0.593 31.003 31.823 -0.379 0.000 0.645 263 V HN 0.457 nan 8.190 nan 0.000 0.447 264 D N -0.968 119.188 120.400 -0.406 0.000 2.092 264 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 264 D C 1.977 178.257 176.300 -0.034 0.000 0.994 264 D CA 1.464 55.301 54.000 -0.271 0.000 0.828 264 D CB -0.263 40.341 40.800 -0.326 0.000 0.963 264 D HN 0.528 nan 8.370 nan 0.000 0.450 265 W N 1.046 122.270 121.300 -0.127 0.000 2.388 265 W HA 0.034 4.694 4.660 -0.000 0.000 0.294 265 W C 2.416 178.872 176.519 -0.105 0.000 1.212 265 W CA -0.034 57.248 57.345 -0.104 0.000 1.271 265 W CB -1.132 28.262 29.460 -0.109 0.000 1.126 265 W HN 0.046 nan 8.180 nan 0.000 0.535 266 I N -0.742 119.886 120.570 0.096 0.000 2.226 266 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 266 I C 2.325 178.524 176.117 0.138 0.000 1.100 266 I CA 1.636 62.973 61.300 0.061 0.000 1.374 266 I CB -0.819 37.191 38.000 0.017 0.000 1.057 266 I HN 0.050 nan 8.210 nan 0.000 0.413 267 H N -0.050 119.049 119.070 0.048 0.000 2.353 267 H HA -0.237 4.319 4.556 -0.000 0.000 0.298 267 H C 2.278 177.643 175.328 0.060 0.000 1.103 267 H CA 1.443 57.517 56.048 0.042 0.000 1.293 267 H CB 0.034 29.815 29.762 0.032 0.000 1.372 267 H HN 0.395 nan 8.280 nan 0.000 0.501 268 E N 0.747 121.076 120.200 0.214 0.000 2.038 268 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 268 E C 2.504 179.199 176.600 0.158 0.000 1.000 268 E CA 0.895 57.395 56.400 0.166 0.000 0.803 268 E CB -0.092 29.702 29.700 0.157 0.000 0.750 268 E HN 0.457 nan 8.360 nan 0.000 0.448 269 A N 1.413 124.272 122.820 0.065 0.000 1.948 269 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 269 A C 2.155 179.818 177.584 0.133 0.000 1.177 269 A CA 1.743 53.821 52.037 0.068 0.000 0.636 269 A CB -0.683 18.267 19.000 -0.083 0.000 0.815 269 A HN 0.257 nan 8.150 nan 0.000 0.449 270 R N -0.689 119.876 120.500 0.108 0.000 2.139 270 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 270 R C 1.443 177.791 176.300 0.081 0.000 1.145 270 R CA 1.888 58.041 56.100 0.088 0.000 0.976 270 R CB -0.266 30.081 30.300 0.079 0.000 0.866 270 R HN 0.567 nan 8.270 nan 0.000 0.449 271 L N -1.252 120.030 121.223 0.098 0.000 2.467 271 L HA 0.137 4.477 4.340 -0.000 0.000 0.213 271 L C 1.661 178.584 176.870 0.089 0.000 1.053 271 L CA 0.309 55.196 54.840 0.079 0.000 0.847 271 L CB -0.176 41.920 42.059 0.062 0.000 1.075 271 L HN 0.011 nan 8.230 nan 0.000 0.479 272 N N -1.235 117.560 118.700 0.159 0.000 2.392 272 N HA 0.047 4.787 4.740 -0.000 0.000 0.177 272 N C -0.071 175.397 175.510 -0.071 0.000 1.066 272 N CA 0.399 53.502 53.050 0.089 0.000 0.895 272 N CB 0.436 39.010 38.487 0.144 0.000 0.988 272 N HN 0.361 nan 8.380 nan 0.000 0.457 273 H N -1.310 117.771 119.070 0.018 0.000 2.797 273 H HA 0.217 4.773 4.556 -0.000 0.000 0.362 273 H C 1.021 176.361 175.328 0.019 0.000 1.183 273 H CA -0.945 55.112 56.048 0.015 0.000 1.197 273 H CB 1.323 31.092 29.762 0.012 0.000 1.835 273 H HN 0.034 nan 8.280 nan 0.000 0.567 274 C N -0.880 118.492 119.300 0.120 0.000 2.634 274 C HA 0.719 5.179 4.460 -0.000 0.000 0.268 274 C C 1.026 176.063 174.990 0.078 0.000 1.322 274 C CA 0.506 59.569 59.018 0.075 0.000 1.737 274 C CB -1.017 26.751 27.740 0.048 0.000 1.976 274 C HN 0.911 nan 8.230 nan 0.000 0.547 275 G N -0.138 108.722 108.800 0.100 0.000 2.321 275 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 275 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 275 G C -2.037 172.900 174.900 0.063 0.000 1.287 275 G CA -0.661 44.481 45.100 0.071 0.000 0.846 275 G HN 0.268 nan 8.290 nan 0.000 0.508 276 I N 0.430 121.023 120.570 0.039 0.000 2.478 276 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 276 I C -0.498 175.628 176.117 0.015 0.000 1.042 276 I CA -1.019 60.291 61.300 0.017 0.000 1.067 276 I CB 2.221 40.226 38.000 0.007 0.000 1.233 276 I HN 0.260 nan 8.210 nan 0.000 0.431 277 V N 7.081 127.005 119.914 0.017 0.000 2.483 277 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 277 V C -0.259 175.818 176.094 -0.028 0.000 1.035 277 V CA -0.612 61.687 62.300 -0.001 0.000 0.896 277 V CB 2.234 34.086 31.823 0.050 0.000 0.986 277 V HN 0.564 nan 8.190 nan 0.000 0.447 278 I N 3.902 124.425 120.570 -0.078 0.000 2.607 278 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 278 I C -1.196 174.817 176.117 -0.174 0.000 1.129 278 I CA -0.480 60.767 61.300 -0.089 0.000 1.042 278 I CB 2.074 40.044 38.000 -0.050 0.000 1.242 278 I HN 0.653 nan 8.210 nan 0.000 0.421 279 N N 8.978 127.584 118.700 -0.158 0.000 2.609 279 N HA 0.458 5.198 4.740 -0.000 0.000 0.234 279 N C -2.311 173.131 175.510 -0.115 0.000 1.001 279 N CA -2.479 50.439 53.050 -0.220 0.000 0.926 279 N CB 1.568 39.947 38.487 -0.179 0.000 1.130 279 N HN 0.307 nan 8.380 nan 0.000 0.510 280 P HA 0.085 nan 4.420 nan 0.000 0.237 280 P C 0.491 177.775 177.300 -0.027 0.000 1.178 280 P CA 0.569 63.661 63.100 -0.012 0.000 0.766 280 P CB 0.126 31.834 31.700 0.014 0.000 0.876 281 A N 0.770 123.555 122.820 -0.059 0.000 5.578 281 A HA -0.320 4.000 4.320 -0.000 0.000 0.312 281 A C 2.037 179.574 177.584 -0.079 0.000 1.861 281 A CA 1.877 53.887 52.037 -0.046 0.000 0.719 281 A CB -2.071 16.879 19.000 -0.083 0.000 1.323 281 A HN 0.275 nan 8.150 nan 0.000 0.387 282 A N -2.574 120.155 122.820 -0.151 0.000 2.024 282 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 282 A C 1.722 179.267 177.584 -0.066 0.000 1.164 282 A CA 2.244 54.224 52.037 -0.095 0.000 0.643 282 A CB -0.726 18.158 19.000 -0.194 0.000 0.806 282 A HN 0.969 nan 8.150 nan 0.000 0.451 283 Y N 0.064 120.370 120.300 0.010 0.000 2.578 283 Y HA -0.038 4.512 4.550 -0.000 0.000 0.297 283 Y C 2.486 178.395 175.900 0.014 0.000 1.176 283 Y CA 0.192 58.300 58.100 0.013 0.000 1.315 283 Y CB 0.052 38.502 38.460 -0.016 0.000 1.031 283 Y HN 0.308 nan 8.280 nan 0.000 0.524 284 S N -0.902 114.808 115.700 0.017 0.000 2.371 284 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 284 S C 1.292 175.915 174.600 0.039 0.000 1.029 284 S CA 1.038 59.203 58.200 -0.058 0.000 0.978 284 S CB -0.196 62.815 63.200 -0.314 0.000 0.833 284 S HN 0.568 nan 8.310 nan 0.000 0.466 285 H N 0.556 119.802 119.070 0.293 0.000 2.553 285 H HA 0.206 4.762 4.556 -0.000 0.000 0.265 285 H C 1.932 177.490 175.328 0.384 0.000 0.964 285 H CA 1.440 57.666 56.048 0.297 0.000 1.156 285 H CB -0.066 29.878 29.762 0.303 0.000 1.411 285 H HN 0.593 nan 8.280 nan 0.000 0.558 286 T N -3.786 111.037 114.554 0.448 0.000 2.966 286 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 286 T C 0.972 175.750 174.700 0.131 0.000 0.961 286 T CA -0.203 62.108 62.100 0.352 0.000 0.915 286 T CB 0.006 69.031 68.868 0.261 0.000 1.186 286 T HN 0.021 nan 8.240 nan 0.000 0.505 287 S N 1.715 117.485 115.700 0.118 0.000 2.592 287 S HA 0.435 4.905 4.470 -0.000 0.000 0.305 287 S C 1.190 175.623 174.600 -0.279 0.000 1.118 287 S CA -0.566 57.573 58.200 -0.103 0.000 1.075 287 S CB 0.057 63.227 63.200 -0.050 0.000 1.107 287 S HN 0.276 nan 8.310 nan 0.000 0.503 288 V N 4.986 124.558 119.914 -0.570 0.000 2.515 288 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 288 V C 2.718 178.679 176.094 -0.221 0.000 1.058 288 V CA 2.065 64.043 62.300 -0.536 0.000 1.064 288 V CB -1.142 30.348 31.823 -0.555 0.000 0.675 288 V HN 0.871 nan 8.190 nan 0.000 0.461 289 A N 0.122 122.825 122.820 -0.195 0.000 1.908 289 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 289 A C 2.175 179.693 177.584 -0.111 0.000 1.181 289 A CA 2.120 54.074 52.037 -0.139 0.000 0.627 289 A CB -0.515 18.386 19.000 -0.164 0.000 0.818 289 A HN 0.502 nan 8.150 nan 0.000 0.445 290 I N -1.026 119.477 120.570 -0.113 0.000 2.202 290 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 290 I C 2.350 178.459 176.117 -0.012 0.000 1.091 290 I CA 1.086 62.347 61.300 -0.065 0.000 1.368 290 I CB -0.308 37.666 38.000 -0.044 0.000 1.058 290 I HN 0.424 nan 8.210 nan 0.000 0.410 291 L N 0.866 122.093 121.223 0.008 0.000 2.011 291 L HA -0.355 3.985 4.340 -0.000 0.000 0.225 291 L C 1.988 178.877 176.870 0.031 0.000 1.084 291 L CA 2.204 57.074 54.840 0.050 0.000 0.791 291 L CB -0.891 41.224 42.059 0.093 0.000 0.898 291 L HN 0.264 nan 8.230 nan 0.000 0.440 292 D N -0.546 119.855 120.400 0.002 0.000 2.144 292 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 292 D C 2.190 178.515 176.300 0.042 0.000 0.978 292 D CA 1.402 55.412 54.000 0.016 0.000 0.833 292 D CB -0.206 40.592 40.800 -0.003 0.000 0.961 292 D HN 0.564 nan 8.370 nan 0.000 0.470 293 A N 1.134 123.978 122.820 0.040 0.000 1.873 293 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 293 A C 2.416 180.051 177.584 0.085 0.000 1.193 293 A CA 1.195 53.284 52.037 0.087 0.000 0.629 293 A CB -0.956 18.039 19.000 -0.009 0.000 0.826 293 A HN 0.239 nan 8.150 nan 0.000 0.447 294 L N -0.295 120.959 121.223 0.052 0.000 2.081 294 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 294 L C 2.006 178.907 176.870 0.052 0.000 1.080 294 L CA 1.374 56.245 54.840 0.052 0.000 0.754 294 L CB -0.806 41.280 42.059 0.045 0.000 0.893 294 L HN 0.359 nan 8.230 nan 0.000 0.433 295 N N -0.412 118.317 118.700 0.050 0.000 2.443 295 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 295 N C 1.837 177.369 175.510 0.037 0.000 1.037 295 N CA 1.677 54.753 53.050 0.042 0.000 0.896 295 N CB -0.323 38.187 38.487 0.039 0.000 0.959 295 N HN 0.513 nan 8.380 nan 0.000 0.442 296 T N -3.650 110.931 114.554 0.045 0.000 3.057 296 T HA 0.059 4.409 4.350 -0.000 0.000 0.254 296 T C 1.302 176.020 174.700 0.030 0.000 1.094 296 T CA 0.001 62.118 62.100 0.029 0.000 1.088 296 T CB -0.538 68.342 68.868 0.020 0.000 0.934 296 T HN 0.068 nan 8.240 nan 0.000 0.497 297 C N 3.555 122.882 119.300 0.046 0.000 3.305 297 C HA 0.290 4.750 4.460 -0.000 0.000 0.566 297 C C 0.070 175.081 174.990 0.035 0.000 1.178 297 C CA -1.515 57.531 59.018 0.045 0.000 1.317 297 C CB -2.742 25.030 27.740 0.054 0.000 1.634 297 C HN 0.518 nan 8.230 nan 0.000 0.643 298 D N 0.709 121.126 120.400 0.027 0.000 2.583 298 D HA 0.344 4.984 4.640 -0.000 0.000 0.232 298 D C 1.413 177.727 176.300 0.024 0.000 1.128 298 D CA 1.813 55.827 54.000 0.023 0.000 0.859 298 D CB 0.321 41.131 40.800 0.017 0.000 1.169 298 D HN 0.618 nan 8.370 nan 0.000 0.481 299 G N 1.414 110.227 108.800 0.023 0.000 2.212 299 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 299 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 299 G C 0.101 175.017 174.900 0.026 0.000 1.002 299 G CA -0.023 45.090 45.100 0.022 0.000 0.729 299 G HN 0.423 nan 8.290 nan 0.000 0.517 300 L N 1.407 122.648 121.223 0.030 0.000 2.292 300 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 300 L C -1.814 175.075 176.870 0.033 0.000 1.065 300 L CA -2.178 52.684 54.840 0.036 0.000 0.806 300 L CB 1.109 43.194 42.059 0.043 0.000 1.175 300 L HN -0.093 nan 8.230 nan 0.000 0.431 301 P HA 0.334 nan 4.420 nan 0.000 0.280 301 P C -1.465 175.853 177.300 0.029 0.000 1.244 301 P CA -0.278 62.839 63.100 0.028 0.000 0.784 301 P CB 1.252 32.968 31.700 0.026 0.000 0.913 302 V N 3.916 123.845 119.914 0.024 0.000 2.610 302 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 302 V C -0.399 175.703 176.094 0.014 0.000 1.067 302 V CA -0.582 61.730 62.300 0.020 0.000 0.894 302 V CB 2.385 34.222 31.823 0.024 0.000 1.015 302 V HN 0.219 nan 8.190 nan 0.000 0.432 303 V N 3.857 123.773 119.914 0.004 0.000 2.495 303 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 303 V C 0.030 176.101 176.094 -0.039 0.000 1.031 303 V CA -0.592 61.705 62.300 -0.004 0.000 0.871 303 V CB 1.988 33.814 31.823 0.004 0.000 0.988 303 V HN 0.926 nan 8.190 nan 0.000 0.432 304 E N 3.097 123.272 120.200 -0.042 0.000 2.283 304 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 304 E C -1.497 174.993 176.600 -0.182 0.000 1.027 304 E CA -0.335 56.000 56.400 -0.109 0.000 0.843 304 E CB 1.713 31.391 29.700 -0.037 0.000 1.062 304 E HN 0.469 nan 8.360 nan 0.000 0.401 305 V N 5.579 125.272 119.914 -0.368 0.000 2.531 305 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 305 V C -0.806 174.955 176.094 -0.556 0.000 1.034 305 V CA -0.767 61.287 62.300 -0.410 0.000 0.865 305 V CB 1.635 33.110 31.823 -0.579 0.000 0.995 305 V HN 0.685 nan 8.190 nan 0.000 0.424 306 H N 5.241 124.260 119.070 -0.085 0.000 2.539 306 H HA 0.457 5.013 4.556 -0.000 0.000 0.332 306 H C 0.808 176.148 175.328 0.021 0.000 1.031 306 H CA -0.488 55.547 56.048 -0.022 0.000 1.206 306 H CB 2.398 32.159 29.762 -0.002 0.000 1.446 306 H HN 0.501 nan 8.280 nan 0.000 0.496 307 I N 1.603 122.281 120.570 0.180 0.000 2.127 307 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 307 I C 1.496 177.727 176.117 0.189 0.000 1.075 307 I CA 1.169 62.602 61.300 0.222 0.000 1.334 307 I CB -0.061 38.148 38.000 0.347 0.000 1.040 307 I HN 0.460 nan 8.210 nan 0.000 0.405 308 S N 1.186 117.016 115.700 0.217 0.000 2.614 308 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 308 S C 0.175 174.802 174.600 0.045 0.000 1.303 308 S CA -0.708 57.537 58.200 0.074 0.000 1.000 308 S CB 0.873 64.079 63.200 0.010 0.000 0.935 308 S HN 0.257 nan 8.310 nan 0.000 0.551 309 N N 1.004 119.690 118.700 -0.022 0.000 2.439 309 N HA 0.150 4.890 4.740 -0.000 0.000 0.243 309 N C 0.976 176.376 175.510 -0.184 0.000 1.088 309 N CA -0.752 52.258 53.050 -0.066 0.000 0.940 309 N CB -0.146 38.325 38.487 -0.027 0.000 1.180 309 N HN 0.754 nan 8.380 nan 0.000 0.505 310 I N 0.929 121.278 120.570 -0.370 0.000 2.493 310 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 310 I C 1.139 176.945 176.117 -0.519 0.000 1.160 310 I CA 0.970 62.005 61.300 -0.441 0.000 1.445 310 I CB -0.305 37.406 38.000 -0.483 0.000 1.086 310 I HN 0.388 nan 8.210 nan 0.000 0.433 311 H N 1.462 120.347 119.070 -0.308 0.000 2.561 311 H HA 0.049 4.605 4.556 -0.000 0.000 0.278 311 H C 1.039 176.075 175.328 -0.487 0.000 1.014 311 H CA 0.812 56.524 56.048 -0.560 0.000 1.211 311 H CB -0.222 29.302 29.762 -0.395 0.000 1.365 311 H HN 0.654 nan 8.280 nan 0.000 0.594 312 Q N 0.480 120.163 119.800 -0.195 0.000 2.198 312 Q HA 0.182 4.522 4.340 -0.000 0.000 0.209 312 Q C 0.430 176.391 176.000 -0.066 0.000 0.848 312 Q CA -0.096 55.643 55.803 -0.105 0.000 0.974 312 Q CB 1.068 29.761 28.738 -0.076 0.000 1.115 312 Q HN 0.347 nan 8.270 nan 0.000 0.494 313 R N 0.347 120.813 120.500 -0.056 0.000 3.055 313 R HA 0.333 4.673 4.340 -0.000 0.000 0.231 313 R C -0.435 175.814 176.300 -0.085 0.000 1.443 313 R CA -1.056 54.996 56.100 -0.080 0.000 1.063 313 R CB 0.450 30.663 30.300 -0.145 0.000 1.514 313 R HN 0.002 nan 8.270 nan 0.000 0.510 314 E N 2.002 122.041 120.200 -0.268 0.000 2.900 314 E HA -0.117 4.233 4.350 -0.000 0.000 0.259 314 E C -1.829 174.347 176.600 -0.708 0.000 0.918 314 E CA -0.152 55.970 56.400 -0.463 0.000 0.960 314 E CB -0.024 29.248 29.700 -0.713 0.000 0.908 314 E HN 0.250 nan 8.360 nan 0.000 0.511 315 P HA -0.210 nan 4.420 nan 0.000 0.217 315 P C 0.660 177.500 177.300 -0.767 0.000 1.148 315 P CA 1.172 63.649 63.100 -1.039 0.000 0.834 315 P CB -0.018 31.417 31.700 -0.441 0.000 0.783 316 F N -1.901 117.855 119.950 -0.324 0.000 2.748 316 F HA 0.160 4.687 4.527 -0.000 0.000 0.299 316 F C 1.517 177.104 175.800 -0.355 0.000 1.154 316 F CA 0.191 58.086 58.000 -0.175 0.000 1.446 316 F CB -0.991 37.946 39.000 -0.105 0.000 1.112 316 F HN -0.258 nan 8.300 nan 0.000 0.584 317 R N -0.030 119.819 120.500 -1.084 0.000 2.320 317 R HA 0.092 4.432 4.340 -0.000 0.000 0.211 317 R C 1.017 177.067 176.300 -0.417 0.000 0.931 317 R CA 0.369 55.822 56.100 -1.077 0.000 1.071 317 R CB -0.663 29.129 30.300 -0.846 0.000 1.025 317 R HN 0.579 nan 8.270 nan 0.000 0.495 318 H N -0.682 118.079 119.070 -0.515 0.000 2.465 318 H HA 0.067 4.623 4.556 -0.000 0.000 0.289 318 H C 0.159 175.250 175.328 -0.395 0.000 1.022 318 H CA 0.082 55.841 56.048 -0.481 0.000 1.340 318 H CB 0.375 29.811 29.762 -0.544 0.000 1.437 318 H HN 0.216 nan 8.280 nan 0.000 0.539 319 H N 0.577 119.722 119.070 0.126 0.000 2.502 319 H HA 0.273 4.829 4.556 -0.000 0.000 0.327 319 H C -0.291 175.146 175.328 0.181 0.000 1.099 319 H CA -0.286 55.819 56.048 0.095 0.000 1.323 319 H CB 1.898 31.661 29.762 0.001 0.000 1.450 319 H HN 0.033 nan 8.280 nan 0.000 0.502 320 S N 2.491 118.296 115.700 0.175 0.000 2.473 320 S HA 0.176 4.646 4.470 -0.000 0.000 0.307 320 S C 0.519 175.139 174.600 0.033 0.000 1.094 320 S CA -0.643 57.632 58.200 0.126 0.000 1.070 320 S CB 0.542 63.826 63.200 0.140 0.000 1.019 320 S HN 0.513 nan 8.310 nan 0.000 0.480 321 Y N 3.200 123.578 120.300 0.131 0.000 2.242 321 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 321 Y C 2.304 178.250 175.900 0.077 0.000 1.137 321 Y CA 1.358 59.515 58.100 0.094 0.000 1.181 321 Y CB -0.133 38.372 38.460 0.075 0.000 0.989 321 Y HN 0.583 nan 8.280 nan 0.000 0.527 322 V N -1.505 118.537 119.914 0.214 0.000 2.453 322 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 322 V C 2.164 178.327 176.094 0.116 0.000 1.048 322 V CA 1.833 64.217 62.300 0.140 0.000 1.049 322 V CB -0.746 31.137 31.823 0.101 0.000 0.672 322 V HN 0.299 nan 8.190 nan 0.000 0.457 323 S N -0.100 115.676 115.700 0.126 0.000 2.402 323 S HA -0.298 4.172 4.470 -0.000 0.000 0.233 323 S C 1.933 176.585 174.600 0.086 0.000 1.030 323 S CA 1.550 59.815 58.200 0.109 0.000 1.003 323 S CB -0.355 62.916 63.200 0.118 0.000 0.813 323 S HN 0.709 nan 8.310 nan 0.000 0.477 324 Q N -0.131 119.724 119.800 0.091 0.000 2.291 324 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 324 Q C 2.214 178.256 176.000 0.071 0.000 0.970 324 Q CA 1.018 56.868 55.803 0.079 0.000 0.876 324 Q CB -0.044 28.752 28.738 0.096 0.000 0.935 324 Q HN 0.286 nan 8.270 nan 0.000 0.455 325 R N 0.691 121.235 120.500 0.073 0.000 2.194 325 R HA 0.223 4.563 4.340 -0.000 0.000 0.194 325 R C -0.044 176.286 176.300 0.050 0.000 0.985 325 R CA 0.713 56.849 56.100 0.059 0.000 1.104 325 R CB -0.225 30.112 30.300 0.061 0.000 1.092 325 R HN 0.039 nan 8.270 nan 0.000 0.555 326 A N 2.230 125.082 122.820 0.053 0.000 2.573 326 A HA -0.020 4.300 4.320 -0.000 0.000 0.250 326 A C 0.259 177.866 177.584 0.037 0.000 1.049 326 A CA 0.566 52.628 52.037 0.042 0.000 0.767 326 A CB -0.116 18.910 19.000 0.043 0.000 0.965 326 A HN 0.549 nan 8.150 nan 0.000 0.514 327 D N 2.713 123.131 120.400 0.030 0.000 2.087 327 D HA -0.084 4.556 4.640 -0.000 0.000 0.192 327 D C 1.118 177.432 176.300 0.023 0.000 0.993 327 D CA 2.043 56.058 54.000 0.024 0.000 0.828 327 D CB -0.014 40.798 40.800 0.020 0.000 0.968 327 D HN 0.673 nan 8.370 nan 0.000 0.448 328 G N -0.021 108.792 108.800 0.022 0.000 2.416 328 G HA2 0.498 4.458 3.960 -0.000 0.000 0.329 328 G HA3 0.498 4.458 3.960 -0.000 0.000 0.329 328 G C -0.902 174.018 174.900 0.034 0.000 1.173 328 G CA -0.350 44.764 45.100 0.023 0.000 0.929 328 G HN -0.007 nan 8.290 nan 0.000 0.475 329 V N 1.293 121.236 119.914 0.048 0.000 2.588 329 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 329 V C -0.549 175.602 176.094 0.095 0.000 1.042 329 V CA -0.715 61.633 62.300 0.081 0.000 0.877 329 V CB 1.876 33.772 31.823 0.121 0.000 0.996 329 V HN 0.577 nan 8.190 nan 0.000 0.425 330 V N 3.205 123.187 119.914 0.113 0.000 2.525 330 V HA 0.886 5.006 4.120 -0.000 0.000 0.299 330 V C -0.019 176.176 176.094 0.168 0.000 1.034 330 V CA -0.391 61.987 62.300 0.131 0.000 0.863 330 V CB 1.758 33.672 31.823 0.153 0.000 0.999 330 V HN 1.068 nan 8.190 nan 0.000 0.423 331 A N 2.927 125.853 122.820 0.177 0.000 2.386 331 A HA 0.807 5.127 4.320 -0.000 0.000 0.311 331 A C 0.808 178.471 177.584 0.132 0.000 1.068 331 A CA -0.056 52.085 52.037 0.175 0.000 0.743 331 A CB 1.540 20.625 19.000 0.142 0.000 1.258 331 A HN 2.154 nan 8.150 nan 0.000 0.429 332 G N -0.015 108.853 108.800 0.115 0.000 2.198 332 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 332 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 332 G C 0.605 175.566 174.900 0.101 0.000 1.025 332 G CA 0.530 45.680 45.100 0.085 0.000 0.769 332 G HN 1.183 nan 8.290 nan 0.000 0.507 333 C N 0.412 119.791 119.300 0.132 0.000 2.974 333 C HA 0.630 5.090 4.460 -0.000 0.000 0.282 333 C C 1.942 176.985 174.990 0.087 0.000 1.292 333 C CA 0.464 59.576 59.018 0.156 0.000 1.710 333 C CB -1.221 26.698 27.740 0.298 0.000 2.036 333 C HN 1.998 nan 8.230 nan 0.000 0.629 334 G N 1.229 110.085 108.800 0.093 0.000 2.697 334 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 334 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 334 G C 0.786 175.761 174.900 0.126 0.000 1.346 334 G CA 0.366 45.526 45.100 0.099 0.000 0.887 334 G HN 1.008 nan 8.290 nan 0.000 0.569 335 V N -2.053 117.949 119.914 0.146 0.000 2.568 335 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 335 V C 2.555 178.737 176.094 0.148 0.000 1.072 335 V CA 3.108 65.548 62.300 0.233 0.000 1.084 335 V CB -0.895 30.983 31.823 0.093 0.000 0.676 335 V HN 0.992 nan 8.190 nan 0.000 0.469 336 Q N 1.231 120.996 119.800 -0.058 0.000 2.268 336 Q HA -0.184 4.156 4.340 -0.000 0.000 0.210 336 Q C 2.157 177.800 176.000 -0.596 0.000 0.988 336 Q CA 2.112 57.715 55.803 -0.334 0.000 0.883 336 Q CB -0.793 27.693 28.738 -0.420 0.000 0.911 336 Q HN 0.773 nan 8.270 nan 0.000 0.430 337 G N -0.348 108.297 108.800 -0.258 0.000 2.469 337 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 337 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 337 G C 0.758 175.614 174.900 -0.074 0.000 1.136 337 G CA 1.135 46.176 45.100 -0.099 0.000 0.759 337 G HN 0.456 nan 8.290 nan 0.000 0.562 338 Y N 0.525 120.786 120.300 -0.065 0.000 2.128 338 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 338 Y C 3.072 178.962 175.900 -0.017 0.000 1.154 338 Y CA 1.068 59.163 58.100 -0.008 0.000 1.149 338 Y CB -0.710 37.765 38.460 0.025 0.000 0.976 338 Y HN 0.057 nan 8.280 nan 0.000 0.505 339 V N -0.171 119.775 119.914 0.053 0.000 2.233 339 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 339 V C 2.094 178.259 176.094 0.119 0.000 1.050 339 V CA 1.982 64.297 62.300 0.025 0.000 1.010 339 V CB -1.101 30.673 31.823 -0.082 0.000 0.637 339 V HN 0.415 nan 8.190 nan 0.000 0.444 340 F N 0.971 120.955 119.950 0.056 0.000 2.225 340 F HA -0.234 4.293 4.527 -0.000 0.000 0.302 340 F C 2.339 178.136 175.800 -0.005 0.000 1.068 340 F CA 0.894 58.904 58.000 0.017 0.000 1.327 340 F CB -0.588 38.423 39.000 0.018 0.000 1.043 340 F HN 0.347 nan 8.300 nan 0.000 0.506 341 G N -0.584 108.327 108.800 0.184 0.000 2.441 341 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 341 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 341 G C 1.618 176.561 174.900 0.072 0.000 1.164 341 G CA 0.475 45.632 45.100 0.094 0.000 0.811 341 G HN 0.172 nan 8.290 nan 0.000 0.535 342 V N 1.754 121.721 119.914 0.088 0.000 2.295 342 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 342 V C 2.819 178.890 176.094 -0.038 0.000 1.049 342 V CA 2.370 64.704 62.300 0.057 0.000 1.024 342 V CB -0.499 31.384 31.823 0.099 0.000 0.648 342 V HN 0.586 nan 8.190 nan 0.000 0.447 343 E N 0.328 120.481 120.200 -0.078 0.000 2.130 343 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 343 E C 2.287 178.801 176.600 -0.143 0.000 0.998 343 E CA 1.581 57.824 56.400 -0.262 0.000 0.806 343 E CB -0.358 29.245 29.700 -0.162 0.000 0.738 343 E HN 0.379 nan 8.360 nan 0.000 0.459 344 R N 1.041 121.516 120.500 -0.041 0.000 2.148 344 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 344 R C 2.116 178.406 176.300 -0.016 0.000 1.088 344 R CA 0.768 56.854 56.100 -0.023 0.000 0.985 344 R CB -0.140 30.160 30.300 0.001 0.000 0.880 344 R HN 0.165 nan 8.270 nan 0.000 0.451 345 I N 0.328 120.893 120.570 -0.010 0.000 2.286 345 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 345 I C 2.204 178.319 176.117 -0.003 0.000 1.104 345 I CA 1.322 62.626 61.300 0.006 0.000 1.397 345 I CB -1.504 36.512 38.000 0.027 0.000 1.072 345 I HN 0.227 nan 8.210 nan 0.000 0.417 346 A N 1.419 124.218 122.820 -0.036 0.000 1.903 346 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 346 A C 2.601 180.180 177.584 -0.008 0.000 1.191 346 A CA 2.669 54.690 52.037 -0.027 0.000 0.638 346 A CB -0.928 17.996 19.000 -0.127 0.000 0.823 346 A HN 0.438 nan 8.150 nan 0.000 0.451 347 A N -0.648 122.155 122.820 -0.029 0.000 1.858 347 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 347 A C 2.190 179.776 177.584 0.004 0.000 1.190 347 A CA 1.601 53.633 52.037 -0.008 0.000 0.617 347 A CB -0.608 18.381 19.000 -0.018 0.000 0.827 347 A HN 0.481 nan 8.150 nan 0.000 0.443 348 L N -1.134 120.091 121.223 0.002 0.000 2.179 348 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 348 L C 2.875 179.754 176.870 0.015 0.000 1.096 348 L CA 0.907 55.753 54.840 0.009 0.000 0.779 348 L CB -0.333 41.732 42.059 0.009 0.000 0.922 348 L HN 0.393 nan 8.230 nan 0.000 0.443 349 A N 0.031 122.862 122.820 0.018 0.000 2.021 349 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 349 A C 1.509 179.107 177.584 0.024 0.000 1.163 349 A CA 0.749 52.799 52.037 0.023 0.000 0.676 349 A CB -0.743 18.274 19.000 0.029 0.000 0.818 349 A HN 0.330 nan 8.150 nan 0.000 0.453 350 G N 0.000 108.815 108.800 0.025 0.000 5.446 350 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 350 G CA 0.000 45.117 45.100 0.028 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925