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 1gu1_1_B DATA FIRST_RESID 2 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N -0.142 115.563 115.700 0.009 0.000 2.672 3 S HA 0.335 4.805 4.470 0.000 0.000 0.276 3 S C 0.838 175.444 174.600 0.011 0.000 1.207 3 S CA -0.752 57.455 58.200 0.010 0.000 1.002 3 S CB 1.061 64.268 63.200 0.012 0.000 0.998 3 S HN 0.490 nan 8.310 nan 0.000 0.542 4 L N 1.439 122.671 121.223 0.016 0.000 2.131 4 L HA 0.047 4.387 4.340 0.000 0.000 0.210 4 L C 2.832 179.714 176.870 0.021 0.000 1.092 4 L CA 2.116 56.969 54.840 0.022 0.000 0.759 4 L CB -1.329 40.752 42.059 0.036 0.000 0.903 4 L HN 0.981 nan 8.230 nan 0.000 0.435 5 A N -0.806 122.026 122.820 0.020 0.000 1.969 5 A HA -0.157 4.163 4.320 0.000 0.000 0.218 5 A C 2.053 179.637 177.584 0.001 0.000 1.169 5 A CA 1.639 53.685 52.037 0.014 0.000 0.635 5 A CB -0.415 18.594 19.000 0.015 0.000 0.810 5 A HN 0.470 nan 8.150 nan 0.000 0.445 6 N N -0.535 118.163 118.700 -0.004 0.000 2.415 6 N HA 0.275 5.015 4.740 0.000 0.000 0.176 6 N C 0.166 175.656 175.510 -0.033 0.000 1.042 6 N CA 1.056 54.097 53.050 -0.015 0.000 0.902 6 N CB 0.274 38.755 38.487 -0.009 0.000 0.986 6 N HN 0.483 nan 8.380 nan 0.000 0.447 7 A N 0.524 123.321 122.820 -0.038 0.000 2.589 7 A HA 0.550 4.870 4.320 0.000 0.000 0.296 7 A C -2.797 174.744 177.584 -0.073 0.000 1.062 7 A CA -1.126 50.861 52.037 -0.085 0.000 0.686 7 A CB 1.580 20.528 19.000 -0.088 0.000 1.282 7 A HN -0.186 nan 8.150 nan 0.000 0.404 8 P HA 0.361 nan 4.420 nan 0.000 0.272 8 P C -0.565 176.781 177.300 0.076 0.000 1.230 8 P CA 0.055 63.133 63.100 -0.037 0.000 0.788 8 P CB 0.491 32.155 31.700 -0.061 0.000 0.949 9 I N 1.589 122.229 120.570 0.117 0.000 2.371 9 I HA 0.199 4.369 4.170 0.000 0.000 0.290 9 I C 0.971 177.197 176.117 0.181 0.000 1.028 9 I CA -0.652 60.730 61.300 0.137 0.000 1.345 9 I CB 0.683 38.740 38.000 0.094 0.000 1.407 9 I HN 0.264 nan 8.210 nan 0.000 0.501 10 M N 8.378 128.060 119.600 0.137 0.000 2.146 10 M HA 0.413 4.893 4.480 0.000 0.000 0.357 10 M C -0.898 175.381 176.300 -0.036 0.000 1.261 10 M CA 0.449 55.735 55.300 -0.024 0.000 1.106 10 M CB 0.265 32.692 32.600 -0.289 0.000 1.612 10 M HN 0.351 nan 8.290 nan 0.000 0.470 11 I N 7.360 127.888 120.570 -0.069 0.000 2.390 11 I HA 0.326 4.496 4.170 0.000 0.000 0.283 11 I C -1.193 174.741 176.117 -0.305 0.000 1.016 11 I CA -0.492 60.732 61.300 -0.126 0.000 1.151 11 I CB 0.702 38.690 38.000 -0.020 0.000 1.293 11 I HN 0.620 nan 8.210 nan 0.000 0.458 12 L N 6.611 127.729 121.223 -0.175 0.000 2.325 12 L HA 0.565 4.905 4.340 0.000 0.000 0.278 12 L C -0.307 176.509 176.870 -0.089 0.000 1.023 12 L CA -0.627 54.146 54.840 -0.112 0.000 0.811 12 L CB 1.427 43.498 42.059 0.020 0.000 1.249 12 L HN 0.551 nan 8.230 nan 0.000 0.431 13 N N 1.466 120.131 118.700 -0.058 0.000 2.346 13 N HA 0.376 5.116 4.740 0.000 0.000 0.289 13 N C -0.179 175.360 175.510 0.049 0.000 1.027 13 N CA -0.306 52.739 53.050 -0.009 0.000 0.864 13 N CB 2.699 41.155 38.487 -0.053 0.000 1.370 13 N HN 0.777 nan 8.380 nan 0.000 0.481 14 G N 1.516 110.338 108.800 0.036 0.000 2.494 14 G HA2 0.317 4.277 3.960 0.000 0.000 0.270 14 G HA3 0.317 4.277 3.960 0.000 0.000 0.270 14 G C -2.474 172.398 174.900 -0.046 0.000 1.423 14 G CA -0.746 44.371 45.100 0.028 0.000 1.055 14 G HN 0.273 nan 8.290 nan 0.000 0.536 15 P HA 0.079 nan 4.420 nan 0.000 0.271 15 P C -0.171 177.034 177.300 -0.157 0.000 1.218 15 P CA 0.046 63.025 63.100 -0.203 0.000 0.780 15 P CB 0.882 32.342 31.700 -0.400 0.000 0.901 16 N N -0.026 118.600 118.700 -0.123 0.000 2.967 16 N HA -0.166 4.574 4.740 0.000 0.000 0.218 16 N C 0.999 176.443 175.510 -0.109 0.000 0.870 16 N CA 0.919 53.904 53.050 -0.108 0.000 1.030 16 N CB -1.676 36.742 38.487 -0.114 0.000 1.027 16 N HN 0.404 nan 8.380 nan 0.000 0.603 17 L N 1.954 123.122 121.223 -0.092 0.000 2.465 17 L HA -0.040 4.300 4.340 0.000 0.000 0.224 17 L C 2.113 178.963 176.870 -0.033 0.000 1.145 17 L CA 0.985 55.779 54.840 -0.078 0.000 0.834 17 L CB -0.394 41.648 42.059 -0.030 0.000 0.944 17 L HN 0.335 nan 8.230 nan 0.000 0.451 18 N N 1.010 119.699 118.700 -0.018 0.000 2.364 18 N HA -0.194 4.546 4.740 0.000 0.000 0.183 18 N C 1.402 176.904 175.510 -0.014 0.000 1.022 18 N CA 1.242 54.294 53.050 0.004 0.000 0.883 18 N CB -0.278 38.215 38.487 0.010 0.000 0.965 18 N HN 0.425 nan 8.380 nan 0.000 0.438 19 L N 0.428 121.627 121.223 -0.039 0.000 2.653 19 L HA 0.269 4.609 4.340 0.000 0.000 0.231 19 L C 0.411 177.250 176.870 -0.052 0.000 1.153 19 L CA -0.648 54.168 54.840 -0.040 0.000 0.933 19 L CB -0.176 41.857 42.059 -0.042 0.000 1.175 19 L HN 0.046 nan 8.230 nan 0.000 0.473 20 L N 1.316 122.500 121.223 -0.065 0.000 2.540 20 L HA 0.207 4.547 4.340 0.000 0.000 0.276 20 L C 1.218 178.080 176.870 -0.015 0.000 1.212 20 L CA 1.524 56.325 54.840 -0.063 0.000 0.893 20 L CB 0.413 42.444 42.059 -0.047 0.000 1.138 20 L HN 0.348 nan 8.230 nan 0.000 0.491 21 G N 2.645 111.454 108.800 0.015 0.000 2.234 21 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 21 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 21 G C 0.818 175.731 174.900 0.023 0.000 0.997 21 G CA 0.470 45.586 45.100 0.027 0.000 0.623 21 G HN 0.638 nan 8.290 nan 0.000 0.514 22 Q N -0.056 119.753 119.800 0.014 0.000 2.425 22 Q HA 0.221 4.561 4.340 0.000 0.000 0.204 22 Q C 1.186 177.201 176.000 0.024 0.000 0.933 22 Q CA 1.047 56.858 55.803 0.013 0.000 0.939 22 Q CB 0.306 29.046 28.738 0.003 0.000 1.044 22 Q HN 0.851 nan 8.270 nan 0.000 0.513 23 R N -2.138 118.388 120.500 0.042 0.000 2.774 23 R HA 0.156 4.496 4.340 0.000 0.000 0.279 23 R C -1.213 175.147 176.300 0.100 0.000 1.022 23 R CA -0.939 55.194 56.100 0.057 0.000 0.855 23 R CB 0.369 30.697 30.300 0.047 0.000 1.279 23 R HN -0.246 nan 8.270 nan 0.000 0.485 24 Q N -0.453 119.405 119.800 0.097 0.000 2.452 24 Q HA -0.100 4.240 4.340 0.000 0.000 0.318 24 Q C -1.582 174.490 176.000 0.120 0.000 1.386 24 Q CA 1.032 56.906 55.803 0.118 0.000 0.872 24 Q CB -0.912 27.952 28.738 0.209 0.000 1.151 24 Q HN 0.651 nan 8.270 nan 0.000 0.417 25 P HA -0.179 nan 4.420 nan 0.000 0.220 25 P C 0.780 178.102 177.300 0.035 0.000 1.148 25 P CA 1.427 64.567 63.100 0.067 0.000 0.803 25 P CB 0.241 31.968 31.700 0.045 0.000 0.782 26 E N 0.095 120.303 120.200 0.013 0.000 2.110 26 E HA -0.109 4.241 4.350 0.000 0.000 0.193 26 E C 2.172 178.735 176.600 -0.060 0.000 0.988 26 E CA 1.037 57.428 56.400 -0.016 0.000 0.804 26 E CB -1.121 28.569 29.700 -0.017 0.000 0.745 26 E HN 0.329 nan 8.360 nan 0.000 0.458 27 I N -1.219 119.288 120.570 -0.105 0.000 2.385 27 I HA -0.098 4.072 4.170 0.000 0.000 0.244 27 I C 1.415 177.294 176.117 -0.397 0.000 1.089 27 I CA 0.894 62.014 61.300 -0.300 0.000 1.410 27 I CB 0.050 37.774 38.000 -0.459 0.000 1.117 27 I HN 0.034 nan 8.210 nan 0.000 0.429 28 Y N 0.762 121.082 120.300 0.032 0.000 2.444 28 Y HA 0.399 4.949 4.550 0.000 0.000 0.249 28 Y C 1.189 177.112 175.900 0.039 0.000 1.134 28 Y CA 0.159 58.285 58.100 0.043 0.000 1.261 28 Y CB 0.645 39.133 38.460 0.045 0.000 1.143 28 Y HN 0.223 nan 8.280 nan 0.000 0.523 29 G N 0.054 108.938 108.800 0.141 0.000 2.756 29 G HA2 -0.216 3.744 3.960 0.000 0.000 0.678 29 G HA3 -0.216 3.744 3.960 0.000 0.000 0.678 29 G C 0.287 175.239 174.900 0.086 0.000 1.349 29 G CA -0.169 44.987 45.100 0.094 0.000 0.847 29 G HN 0.095 nan 8.290 nan 0.000 0.548 30 S N 0.193 115.924 115.700 0.051 0.000 2.539 30 S HA 0.244 4.714 4.470 0.000 0.000 0.221 30 S C 0.267 174.879 174.600 0.021 0.000 0.987 30 S CA 0.146 58.367 58.200 0.035 0.000 0.929 30 S CB 0.290 63.504 63.200 0.023 0.000 0.832 30 S HN 0.622 nan 8.310 nan 0.000 0.492 31 D N 3.372 123.784 120.400 0.020 0.000 2.304 31 D HA 0.263 4.903 4.640 0.000 0.000 0.247 31 D C 0.708 177.002 176.300 -0.010 0.000 1.089 31 D CA 0.260 54.257 54.000 -0.005 0.000 0.910 31 D CB 1.323 42.113 40.800 -0.016 0.000 1.199 31 D HN 0.282 nan 8.370 nan 0.000 0.426 32 T N -1.124 113.410 114.554 -0.033 0.000 2.862 32 T HA 0.154 4.504 4.350 0.000 0.000 0.276 32 T C 1.298 175.961 174.700 -0.062 0.000 0.974 32 T CA -0.758 61.320 62.100 -0.036 0.000 0.966 32 T CB 0.801 69.646 68.868 -0.039 0.000 1.072 32 T HN 0.048 nan 8.240 nan 0.000 0.538 33 L N 1.089 122.287 121.223 -0.041 0.000 2.131 33 L HA 0.116 4.456 4.340 0.000 0.000 0.210 33 L C 2.860 179.620 176.870 -0.183 0.000 1.092 33 L CA 2.058 56.877 54.840 -0.035 0.000 0.759 33 L CB -1.663 40.452 42.059 0.093 0.000 0.903 33 L HN 0.965 nan 8.230 nan 0.000 0.435 34 A N -0.907 121.820 122.820 -0.155 0.000 1.902 34 A HA -0.227 4.093 4.320 0.000 0.000 0.217 34 A C 2.013 179.449 177.584 -0.248 0.000 1.181 34 A CA 1.904 53.813 52.037 -0.214 0.000 0.623 34 A CB -0.637 18.288 19.000 -0.126 0.000 0.818 34 A HN 0.449 nan 8.150 nan 0.000 0.443 35 D N -0.202 120.091 120.400 -0.178 0.000 2.117 35 D HA -0.111 4.529 4.640 0.000 0.000 0.197 35 D C 2.094 178.268 176.300 -0.211 0.000 0.987 35 D CA 1.551 55.457 54.000 -0.156 0.000 0.829 35 D CB -0.463 40.277 40.800 -0.099 0.000 0.961 35 D HN 0.238 nan 8.370 nan 0.000 0.460 36 V N 1.147 120.902 119.914 -0.264 0.000 2.343 36 V HA -0.220 3.901 4.120 0.000 0.000 0.247 36 V C 2.484 178.295 176.094 -0.471 0.000 1.051 36 V CA 1.774 63.873 62.300 -0.334 0.000 1.036 36 V CB -0.488 31.086 31.823 -0.415 0.000 0.654 36 V HN 0.228 nan 8.190 nan 0.000 0.451 37 E N 0.541 120.232 120.200 -0.847 0.000 2.085 37 E HA -0.247 4.104 4.350 0.000 0.000 0.194 37 E C 2.219 178.547 176.600 -0.453 0.000 0.994 37 E CA 1.486 57.237 56.400 -1.081 0.000 0.801 37 E CB -0.261 28.588 29.700 -1.418 0.000 0.743 37 E HN 0.554 nan 8.360 nan 0.000 0.453 38 A N 1.067 123.695 122.820 -0.320 0.000 1.933 38 A HA -0.152 4.168 4.320 0.000 0.000 0.218 38 A C 2.218 179.728 177.584 -0.123 0.000 1.175 38 A CA 1.168 53.098 52.037 -0.179 0.000 0.628 38 A CB -0.645 18.268 19.000 -0.146 0.000 0.814 38 A HN 0.334 nan 8.150 nan 0.000 0.444 39 L N -0.872 120.276 121.223 -0.124 0.000 2.017 39 L HA -0.272 4.068 4.340 0.000 0.000 0.208 39 L C 2.776 179.632 176.870 -0.023 0.000 1.073 39 L CA 1.503 56.305 54.840 -0.064 0.000 0.745 39 L CB -0.750 41.272 42.059 -0.061 0.000 0.894 39 L HN 0.501 nan 8.230 nan 0.000 0.432 40 C N -1.084 118.200 119.300 -0.028 0.000 2.432 40 C HA -0.133 4.327 4.460 0.000 0.000 0.277 40 C C 2.826 177.841 174.990 0.043 0.000 1.249 40 C CA 0.444 59.493 59.018 0.051 0.000 1.725 40 C CB -0.566 27.248 27.740 0.124 0.000 2.028 40 C HN 0.346 nan 8.230 nan 0.000 0.477 41 V N 1.320 121.229 119.914 -0.007 0.000 2.282 41 V HA -0.291 3.829 4.120 0.000 0.000 0.249 41 V C 2.510 178.612 176.094 0.013 0.000 1.057 41 V CA 2.422 64.721 62.300 -0.002 0.000 1.032 41 V CB -0.693 31.106 31.823 -0.040 0.000 0.645 41 V HN 0.615 nan 8.190 nan 0.000 0.447 42 K N 0.094 120.496 120.400 0.003 0.000 2.025 42 K HA -0.130 4.190 4.320 0.000 0.000 0.207 42 K C 2.221 178.845 176.600 0.040 0.000 1.049 42 K CA 1.437 57.730 56.287 0.011 0.000 0.933 42 K CB -0.377 32.121 32.500 -0.003 0.000 0.714 42 K HN 0.393 nan 8.250 nan 0.000 0.438 43 A N 1.171 124.030 122.820 0.065 0.000 1.883 43 A HA -0.155 4.165 4.320 0.000 0.000 0.217 43 A C 2.374 180.068 177.584 0.184 0.000 1.186 43 A CA 2.118 54.227 52.037 0.121 0.000 0.624 43 A CB -1.017 18.063 19.000 0.133 0.000 0.822 43 A HN 0.511 nan 8.150 nan 0.000 0.444 44 A N -0.394 122.513 122.820 0.145 0.000 1.930 44 A HA 0.210 4.530 4.320 0.000 0.000 0.217 44 A C 2.466 180.132 177.584 0.136 0.000 1.175 44 A CA 1.927 54.058 52.037 0.157 0.000 0.627 44 A CB -0.941 18.121 19.000 0.103 0.000 0.815 44 A HN 1.110 nan 8.150 nan 0.000 0.443 45 A N -0.159 122.707 122.820 0.077 0.000 2.019 45 A HA 0.192 4.512 4.320 0.000 0.000 0.219 45 A C 2.350 179.944 177.584 0.017 0.000 1.164 45 A CA 1.753 53.815 52.037 0.042 0.000 0.644 45 A CB -0.789 18.221 19.000 0.018 0.000 0.805 45 A HN 1.053 nan 8.150 nan 0.000 0.449 46 A N -1.637 121.178 122.820 -0.009 0.000 2.121 46 A HA -0.110 4.210 4.320 0.000 0.000 0.218 46 A C 1.685 179.115 177.584 -0.256 0.000 1.154 46 A CA 1.201 53.158 52.037 -0.132 0.000 0.679 46 A CB -0.629 18.266 19.000 -0.175 0.000 0.795 46 A HN 0.678 nan 8.150 nan 0.000 0.458 47 H N -1.519 117.564 119.070 0.022 0.000 2.594 47 H HA 0.263 4.820 4.556 0.000 0.000 0.279 47 H C 1.423 176.761 175.328 0.017 0.000 1.042 47 H CA 0.459 56.520 56.048 0.021 0.000 1.177 47 H CB 0.277 30.056 29.762 0.028 0.000 1.524 47 H HN 0.587 nan 8.280 nan 0.000 0.537 48 G N 1.212 110.066 108.800 0.089 0.000 2.176 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 48 G C 0.587 175.524 174.900 0.061 0.000 1.024 48 G CA 0.321 45.454 45.100 0.056 0.000 0.755 48 G HN 0.699 nan 8.290 nan 0.000 0.507 49 G N -1.476 107.372 108.800 0.081 0.000 3.016 49 G HA2 1.012 4.972 3.960 0.000 0.000 0.270 49 G HA3 1.012 4.972 3.960 0.000 0.000 0.270 49 G C -0.034 174.896 174.900 0.050 0.000 1.352 49 G CA 0.562 45.698 45.100 0.060 0.000 1.060 49 G HN 1.400 nan 8.290 nan 0.000 0.538 50 T N -3.244 111.334 114.554 0.041 0.000 2.865 50 T HA 0.716 5.066 4.350 0.000 0.000 0.294 50 T C -0.652 174.082 174.700 0.056 0.000 1.119 50 T CA -0.344 61.779 62.100 0.037 0.000 1.007 50 T CB 1.335 70.211 68.868 0.015 0.000 1.225 50 T HN 1.623 nan 8.240 nan 0.000 0.515 51 V N -1.452 118.502 119.914 0.066 0.000 2.876 51 V HA 0.827 4.947 4.120 0.000 0.000 0.312 51 V C -1.675 174.484 176.094 0.107 0.000 1.085 51 V CA -0.804 61.558 62.300 0.104 0.000 0.945 51 V CB 1.997 33.904 31.823 0.141 0.000 1.017 51 V HN 1.035 nan 8.190 nan 0.000 0.428 52 D N 3.133 123.613 120.400 0.133 0.000 2.446 52 D HA 0.354 4.994 4.640 0.000 0.000 0.251 52 D C -1.371 174.971 176.300 0.069 0.000 1.137 52 D CA -0.261 53.801 54.000 0.104 0.000 0.890 52 D CB 1.009 41.920 40.800 0.185 0.000 1.071 52 D HN 0.574 nan 8.370 nan 0.000 0.528 53 F N 3.851 123.760 119.950 -0.067 0.000 2.405 53 F HA 0.497 5.024 4.527 0.000 0.000 0.355 53 F C 0.065 175.792 175.800 -0.122 0.000 1.121 53 F CA -0.357 57.599 58.000 -0.074 0.000 1.112 53 F CB 0.561 39.526 39.000 -0.059 0.000 1.126 53 F HN 0.146 nan 8.300 nan 0.000 0.481 54 R N 3.888 124.192 120.500 -0.327 0.000 2.836 54 R HA 0.442 4.782 4.340 0.000 0.000 0.269 54 R C -1.559 174.670 176.300 -0.118 0.000 1.010 54 R CA -1.219 54.730 56.100 -0.253 0.000 0.930 54 R CB 2.288 32.191 30.300 -0.661 0.000 1.218 54 R HN 0.490 nan 8.270 nan 0.000 0.473 55 Q N 1.354 121.229 119.800 0.124 0.000 2.345 55 Q HA 0.472 4.812 4.340 0.000 0.000 0.275 55 Q C -1.788 174.419 176.000 0.346 0.000 1.063 55 Q CA -0.269 55.651 55.803 0.196 0.000 0.819 55 Q CB 2.708 31.515 28.738 0.114 0.000 1.356 55 Q HN 0.627 nan 8.270 nan 0.000 0.418 56 S N 2.542 118.385 115.700 0.238 0.000 2.541 56 S HA 0.494 4.965 4.470 0.000 0.000 0.271 56 S C -0.451 174.153 174.600 0.007 0.000 1.133 56 S CA -0.480 57.791 58.200 0.117 0.000 0.876 56 S CB 1.019 64.163 63.200 -0.093 0.000 1.105 56 S HN 0.674 nan 8.310 nan 0.000 0.470 57 N N 1.604 120.224 118.700 -0.133 0.000 2.336 57 N HA 0.109 4.849 4.740 0.000 0.000 0.189 57 N C -0.618 174.758 175.510 -0.224 0.000 1.113 57 N CA 0.345 53.250 53.050 -0.241 0.000 0.858 57 N CB -0.003 38.267 38.487 -0.362 0.000 0.970 57 N HN 0.591 nan 8.380 nan 0.000 0.471 58 H N 0.503 119.606 119.070 0.056 0.000 2.541 58 H HA 0.111 4.667 4.556 0.000 0.000 0.316 58 H C 0.875 176.110 175.328 -0.154 0.000 1.043 58 H CA -0.224 55.808 56.048 -0.026 0.000 1.232 58 H CB 2.044 31.723 29.762 -0.137 0.000 1.406 58 H HN 0.201 nan 8.280 nan 0.000 0.469 59 E N 3.263 123.314 120.200 -0.247 0.000 2.097 59 E HA -0.152 4.198 4.350 0.000 0.000 0.196 59 E C 1.927 178.315 176.600 -0.353 0.000 1.000 59 E CA 1.397 57.436 56.400 -0.602 0.000 0.804 59 E CB -0.072 29.104 29.700 -0.874 0.000 0.740 59 E HN 0.887 nan 8.360 nan 0.000 0.454 60 G N 0.341 108.987 108.800 -0.257 0.000 2.448 60 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 60 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 60 G C 1.371 176.083 174.900 -0.315 0.000 1.135 60 G CA 0.641 45.593 45.100 -0.246 0.000 0.784 60 G HN 0.378 nan 8.290 nan 0.000 0.543 61 E N -0.008 119.972 120.200 -0.366 0.000 2.106 61 E HA -0.018 4.332 4.350 0.000 0.000 0.192 61 E C 2.369 178.458 176.600 -0.852 0.000 0.984 61 E CA 0.358 56.363 56.400 -0.658 0.000 0.806 61 E CB -0.161 29.109 29.700 -0.717 0.000 0.750 61 E HN 0.438 nan 8.360 nan 0.000 0.458 62 L N 0.108 121.010 121.223 -0.534 0.000 2.093 62 L HA -0.155 4.185 4.340 0.000 0.000 0.208 62 L C 2.459 179.188 176.870 -0.234 0.000 1.085 62 L CA 0.571 55.236 54.840 -0.291 0.000 0.755 62 L CB -0.246 41.738 42.059 -0.125 0.000 0.904 62 L HN 0.099 nan 8.230 nan 0.000 0.435 63 V N -0.280 119.449 119.914 -0.309 0.000 2.343 63 V HA -0.294 3.826 4.120 0.000 0.000 0.247 63 V C 2.118 177.880 176.094 -0.554 0.000 1.051 63 V CA 1.881 63.949 62.300 -0.387 0.000 1.036 63 V CB -0.486 31.125 31.823 -0.353 0.000 0.654 63 V HN 0.425 nan 8.190 nan 0.000 0.451 64 D N -0.949 119.203 120.400 -0.414 0.000 2.123 64 D HA -0.187 4.453 4.640 0.000 0.000 0.196 64 D C 1.917 178.210 176.300 -0.011 0.000 0.992 64 D CA 1.221 55.072 54.000 -0.248 0.000 0.833 64 D CB -0.237 40.444 40.800 -0.198 0.000 0.954 64 D HN 0.531 nan 8.370 nan 0.000 0.455 65 W N 0.805 122.017 121.300 -0.147 0.000 2.467 65 W HA 0.128 4.788 4.660 0.000 0.000 0.275 65 W C 2.224 178.660 176.519 -0.138 0.000 1.239 65 W CA -0.199 57.075 57.345 -0.119 0.000 1.266 65 W CB -0.926 28.469 29.460 -0.108 0.000 1.112 65 W HN 0.040 nan 8.180 nan 0.000 0.576 66 I N -0.799 119.802 120.570 0.051 0.000 2.252 66 I HA -0.293 3.877 4.170 0.000 0.000 0.245 66 I C 2.203 178.375 176.117 0.090 0.000 1.102 66 I CA 1.437 62.746 61.300 0.014 0.000 1.385 66 I CB -0.629 37.352 38.000 -0.031 0.000 1.064 66 I HN 0.015 nan 8.210 nan 0.000 0.414 67 H N -0.161 118.934 119.070 0.042 0.000 2.387 67 H HA -0.199 4.357 4.556 0.000 0.000 0.299 67 H C 2.173 177.533 175.328 0.053 0.000 1.090 67 H CA 1.228 57.299 56.048 0.038 0.000 1.332 67 H CB 0.061 29.841 29.762 0.030 0.000 1.386 67 H HN 0.398 nan 8.280 nan 0.000 0.516 68 E N 1.185 121.496 120.200 0.185 0.000 2.047 68 E HA -0.173 4.177 4.350 0.000 0.000 0.191 68 E C 2.463 179.133 176.600 0.117 0.000 0.987 68 E CA 0.799 57.284 56.400 0.142 0.000 0.799 68 E CB -0.063 29.717 29.700 0.132 0.000 0.752 68 E HN 0.450 nan 8.360 nan 0.000 0.449 69 A N 1.775 124.591 122.820 -0.007 0.000 1.940 69 A HA -0.237 4.083 4.320 0.000 0.000 0.219 69 A C 2.214 179.866 177.584 0.113 0.000 1.176 69 A CA 1.722 53.731 52.037 -0.046 0.000 0.631 69 A CB -0.703 18.193 19.000 -0.174 0.000 0.814 69 A HN 0.309 nan 8.150 nan 0.000 0.446 70 R N -0.433 120.125 120.500 0.097 0.000 2.117 70 R HA -0.116 4.224 4.340 0.000 0.000 0.243 70 R C 1.663 178.016 176.300 0.089 0.000 1.143 70 R CA 1.879 58.033 56.100 0.089 0.000 0.968 70 R CB -0.304 30.051 30.300 0.091 0.000 0.863 70 R HN 0.541 nan 8.270 nan 0.000 0.444 71 L N -0.467 120.820 121.223 0.107 0.000 2.298 71 L HA 0.081 4.421 4.340 0.000 0.000 0.209 71 L C 1.114 178.043 176.870 0.099 0.000 1.084 71 L CA 0.403 55.296 54.840 0.087 0.000 0.816 71 L CB 0.006 42.114 42.059 0.081 0.000 0.967 71 L HN 0.185 nan 8.230 nan 0.000 0.460 72 N N -1.978 116.829 118.700 0.177 0.000 2.181 72 N HA 0.103 4.843 4.740 0.000 0.000 0.207 72 N C -0.238 175.259 175.510 -0.022 0.000 1.182 72 N CA 0.125 53.241 53.050 0.110 0.000 0.893 72 N CB 0.665 39.224 38.487 0.122 0.000 1.032 72 N HN 0.265 nan 8.380 nan 0.000 0.513 73 H N -1.143 117.936 119.070 0.014 0.000 2.771 73 H HA 0.263 4.819 4.556 0.000 0.000 0.367 73 H C 0.994 176.330 175.328 0.013 0.000 1.172 73 H CA -1.048 55.006 56.048 0.011 0.000 1.186 73 H CB 1.417 31.184 29.762 0.008 0.000 1.790 73 H HN 0.052 nan 8.280 nan 0.000 0.556 74 C N -0.461 118.908 119.300 0.115 0.000 2.618 74 C HA 0.702 5.163 4.460 0.000 0.000 0.264 74 C C 0.964 175.993 174.990 0.065 0.000 1.334 74 C CA 0.443 59.500 59.018 0.066 0.000 1.731 74 C CB -1.172 26.589 27.740 0.035 0.000 1.852 74 C HN 0.902 nan 8.230 nan 0.000 0.566 75 G N -0.215 108.637 108.800 0.086 0.000 2.356 75 G HA2 0.535 4.495 3.960 0.000 0.000 0.294 75 G HA3 0.535 4.495 3.960 0.000 0.000 0.294 75 G C -1.925 173.004 174.900 0.049 0.000 1.423 75 G CA -0.678 44.455 45.100 0.055 0.000 0.806 75 G HN 0.259 nan 8.290 nan 0.000 0.527 76 I N 0.237 120.821 120.570 0.023 0.000 2.499 76 I HA 0.467 4.637 4.170 0.000 0.000 0.288 76 I C -0.540 175.576 176.117 -0.002 0.000 1.048 76 I CA -1.124 60.177 61.300 0.001 0.000 1.062 76 I CB 2.411 40.405 38.000 -0.010 0.000 1.238 76 I HN 0.241 nan 8.210 nan 0.000 0.426 77 V N 7.215 127.127 119.914 -0.004 0.000 2.357 77 V HA 0.495 4.615 4.120 0.000 0.000 0.284 77 V C -0.320 175.746 176.094 -0.047 0.000 1.018 77 V CA -0.524 61.767 62.300 -0.015 0.000 0.841 77 V CB 1.910 33.754 31.823 0.035 0.000 0.991 77 V HN 0.533 nan 8.190 nan 0.000 0.437 78 I N 4.556 125.071 120.570 -0.091 0.000 2.499 78 I HA 0.520 4.690 4.170 0.000 0.000 0.288 78 I C -0.850 175.158 176.117 -0.181 0.000 1.048 78 I CA -0.459 60.783 61.300 -0.097 0.000 1.062 78 I CB 1.885 39.850 38.000 -0.057 0.000 1.238 78 I HN 0.589 nan 8.210 nan 0.000 0.426 79 N N 9.378 127.982 118.700 -0.160 0.000 2.609 79 N HA 0.421 5.162 4.740 0.000 0.000 0.234 79 N C -2.210 173.257 175.510 -0.072 0.000 1.001 79 N CA -2.453 50.481 53.050 -0.193 0.000 0.926 79 N CB 1.426 39.847 38.487 -0.110 0.000 1.130 79 N HN 0.334 nan 8.380 nan 0.000 0.510 80 P HA 0.093 nan 4.420 nan 0.000 0.236 80 P C 0.543 177.858 177.300 0.024 0.000 1.177 80 P CA 0.538 63.651 63.100 0.022 0.000 0.773 80 P CB 0.188 31.910 31.700 0.036 0.000 0.878 81 A N 0.795 123.632 122.820 0.027 0.000 5.483 81 A HA -0.302 4.018 4.320 0.000 0.000 0.309 81 A C 2.025 179.602 177.584 -0.011 0.000 1.898 81 A CA 1.924 53.980 52.037 0.032 0.000 0.716 81 A CB -2.190 16.786 19.000 -0.039 0.000 1.309 81 A HN 0.304 nan 8.150 nan 0.000 0.380 82 A N -2.396 120.377 122.820 -0.077 0.000 1.978 82 A HA 0.024 4.344 4.320 0.000 0.000 0.220 82 A C 1.824 179.398 177.584 -0.017 0.000 1.170 82 A CA 2.294 54.332 52.037 0.002 0.000 0.636 82 A CB -0.854 18.082 19.000 -0.105 0.000 0.810 82 A HN 1.023 nan 8.150 nan 0.000 0.448 83 Y N 0.528 120.834 120.300 0.011 0.000 2.483 83 Y HA -0.171 4.380 4.550 0.000 0.000 0.291 83 Y C 2.791 178.672 175.900 -0.032 0.000 1.143 83 Y CA 0.408 58.508 58.100 -0.001 0.000 1.289 83 Y CB -0.242 38.206 38.460 -0.019 0.000 0.983 83 Y HN 0.303 nan 8.280 nan 0.000 0.556 84 S N -0.605 115.072 115.700 -0.039 0.000 2.374 84 S HA -0.231 4.239 4.470 0.000 0.000 0.227 84 S C 1.362 175.860 174.600 -0.171 0.000 1.037 84 S CA 1.615 59.703 58.200 -0.187 0.000 1.024 84 S CB -0.369 62.559 63.200 -0.454 0.000 0.861 84 S HN 0.593 nan 8.310 nan 0.000 0.456 85 H N 0.175 119.376 119.070 0.219 0.000 2.544 85 H HA 0.168 4.725 4.556 0.000 0.000 0.269 85 H C 2.189 177.744 175.328 0.379 0.000 0.970 85 H CA 1.572 57.758 56.048 0.230 0.000 1.219 85 H CB -0.176 29.721 29.762 0.225 0.000 1.421 85 H HN 0.634 nan 8.280 nan 0.000 0.555 86 T N -3.491 111.321 114.554 0.430 0.000 2.958 86 T HA 0.110 4.460 4.350 0.000 0.000 0.256 86 T C 0.981 175.798 174.700 0.195 0.000 0.983 86 T CA -0.195 62.130 62.100 0.374 0.000 0.924 86 T CB 0.061 69.094 68.868 0.276 0.000 1.136 86 T HN 0.022 nan 8.240 nan 0.000 0.506 87 S N 1.589 117.386 115.700 0.162 0.000 2.464 87 S HA 0.439 4.909 4.470 0.000 0.000 0.313 87 S C 1.206 175.668 174.600 -0.231 0.000 1.078 87 S CA -0.605 57.555 58.200 -0.066 0.000 1.096 87 S CB 0.289 63.446 63.200 -0.072 0.000 1.032 87 S HN 0.254 nan 8.310 nan 0.000 0.498 88 V N 5.427 125.063 119.914 -0.463 0.000 2.407 88 V HA -0.153 3.967 4.120 0.000 0.000 0.248 88 V C 2.730 178.696 176.094 -0.213 0.000 1.055 88 V CA 2.151 64.174 62.300 -0.462 0.000 1.049 88 V CB -1.192 30.364 31.823 -0.445 0.000 0.662 88 V HN 0.897 nan 8.190 nan 0.000 0.455 89 A N 0.086 122.796 122.820 -0.184 0.000 1.908 89 A HA -0.215 4.105 4.320 0.000 0.000 0.218 89 A C 2.191 179.708 177.584 -0.111 0.000 1.181 89 A CA 2.085 54.041 52.037 -0.135 0.000 0.627 89 A CB -0.546 18.360 19.000 -0.158 0.000 0.818 89 A HN 0.515 nan 8.150 nan 0.000 0.445 90 I N -0.872 119.626 120.570 -0.119 0.000 2.252 90 I HA -0.212 3.958 4.170 0.000 0.000 0.245 90 I C 2.412 178.511 176.117 -0.029 0.000 1.102 90 I CA 1.141 62.394 61.300 -0.079 0.000 1.385 90 I CB -0.264 37.700 38.000 -0.061 0.000 1.064 90 I HN 0.434 nan 8.210 nan 0.000 0.414 91 L N 0.874 122.088 121.223 -0.016 0.000 2.012 91 L HA -0.268 4.072 4.340 0.000 0.000 0.210 91 L C 1.881 178.760 176.870 0.016 0.000 1.073 91 L CA 2.085 56.939 54.840 0.023 0.000 0.748 91 L CB -0.873 41.218 42.059 0.053 0.000 0.891 91 L HN 0.186 nan 8.230 nan 0.000 0.431 92 D N -0.285 120.111 120.400 -0.006 0.000 2.219 92 D HA -0.068 4.572 4.640 0.000 0.000 0.205 92 D C 2.174 178.500 176.300 0.044 0.000 0.970 92 D CA 1.257 55.264 54.000 0.011 0.000 0.851 92 D CB -0.031 40.766 40.800 -0.005 0.000 0.943 92 D HN 0.544 nan 8.370 nan 0.000 0.488 93 A N 0.516 123.360 122.820 0.040 0.000 1.898 93 A HA -0.081 4.239 4.320 0.000 0.000 0.216 93 A C 2.331 179.967 177.584 0.087 0.000 1.181 93 A CA 0.707 52.801 52.037 0.095 0.000 0.620 93 A CB -0.648 18.335 19.000 -0.028 0.000 0.819 93 A HN 0.195 nan 8.150 nan 0.000 0.442 94 L N -0.229 121.021 121.223 0.045 0.000 2.093 94 L HA -0.177 4.163 4.340 0.000 0.000 0.208 94 L C 2.090 178.987 176.870 0.045 0.000 1.085 94 L CA 1.028 55.892 54.840 0.041 0.000 0.755 94 L CB -0.619 41.457 42.059 0.029 0.000 0.904 94 L HN 0.334 nan 8.230 nan 0.000 0.435 95 N N -0.309 118.417 118.700 0.043 0.000 2.289 95 N HA -0.149 4.591 4.740 0.000 0.000 0.184 95 N C 1.903 177.434 175.510 0.035 0.000 1.016 95 N CA 1.785 54.857 53.050 0.037 0.000 0.872 95 N CB -0.370 38.137 38.487 0.033 0.000 0.973 95 N HN 0.447 nan 8.380 nan 0.000 0.433 96 T N -2.942 111.639 114.554 0.046 0.000 3.072 96 T HA -0.021 4.329 4.350 0.000 0.000 0.266 96 T C 1.349 176.069 174.700 0.034 0.000 1.127 96 T CA 0.317 62.436 62.100 0.031 0.000 1.107 96 T CB -0.681 68.200 68.868 0.021 0.000 0.910 96 T HN 0.100 nan 8.240 nan 0.000 0.513 97 C N 3.498 122.825 119.300 0.045 0.000 2.882 97 C HA 0.251 4.711 4.460 0.000 0.000 0.492 97 C C 0.369 175.378 174.990 0.031 0.000 1.279 97 C CA -1.591 57.453 59.018 0.042 0.000 1.551 97 C CB -2.242 25.527 27.740 0.047 0.000 2.037 97 C HN 0.495 nan 8.230 nan 0.000 0.625 98 D N 1.159 121.574 120.400 0.024 0.000 2.520 98 D HA 0.185 4.825 4.640 0.000 0.000 0.243 98 D C 1.351 177.663 176.300 0.020 0.000 1.160 98 D CA 1.837 55.849 54.000 0.019 0.000 0.877 98 D CB 0.558 41.367 40.800 0.014 0.000 1.150 98 D HN 0.724 nan 8.370 nan 0.000 0.494 99 G N 1.957 110.768 108.800 0.019 0.000 2.184 99 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 99 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 99 G C 0.276 175.188 174.900 0.020 0.000 0.975 99 G CA 0.138 45.248 45.100 0.018 0.000 0.642 99 G HN 0.482 nan 8.290 nan 0.000 0.536 100 L N 2.723 123.961 121.223 0.025 0.000 2.290 100 L HA 0.622 4.962 4.340 0.000 0.000 0.284 100 L C -1.733 175.151 176.870 0.023 0.000 1.078 100 L CA -2.298 52.559 54.840 0.028 0.000 0.815 100 L CB 0.603 42.684 42.059 0.037 0.000 1.162 100 L HN -0.067 nan 8.230 nan 0.000 0.435 101 P HA 0.160 nan 4.420 nan 0.000 0.268 101 P C -1.303 176.006 177.300 0.015 0.000 1.204 101 P CA -0.032 63.077 63.100 0.015 0.000 0.768 101 P CB 0.846 32.552 31.700 0.010 0.000 0.842 102 V N 4.068 123.989 119.914 0.010 0.000 2.623 102 V HA 0.341 4.461 4.120 0.000 0.000 0.304 102 V C -0.230 175.863 176.094 -0.002 0.000 1.054 102 V CA -0.644 61.660 62.300 0.005 0.000 0.882 102 V CB 2.504 34.331 31.823 0.008 0.000 1.002 102 V HN 0.216 nan 8.190 nan 0.000 0.424 103 V N 3.641 123.547 119.914 -0.012 0.000 2.531 103 V HA 0.470 4.590 4.120 0.000 0.000 0.301 103 V C -0.163 175.894 176.094 -0.062 0.000 1.034 103 V CA -0.629 61.657 62.300 -0.022 0.000 0.865 103 V CB 1.901 33.719 31.823 -0.009 0.000 0.995 103 V HN 0.960 nan 8.190 nan 0.000 0.424 104 E N 3.570 123.724 120.200 -0.075 0.000 2.197 104 E HA 0.631 4.981 4.350 0.000 0.000 0.281 104 E C -1.596 174.864 176.600 -0.233 0.000 0.995 104 E CA -0.395 55.914 56.400 -0.152 0.000 0.808 104 E CB 1.839 31.485 29.700 -0.089 0.000 1.093 104 E HN 0.480 nan 8.360 nan 0.000 0.394 105 V N 5.442 125.108 119.914 -0.413 0.000 2.531 105 V HA 0.283 4.403 4.120 0.000 0.000 0.301 105 V C -0.804 174.891 176.094 -0.665 0.000 1.034 105 V CA -0.819 61.204 62.300 -0.462 0.000 0.865 105 V CB 1.705 33.159 31.823 -0.616 0.000 0.995 105 V HN 0.702 nan 8.190 nan 0.000 0.424 106 H N 4.952 123.967 119.070 -0.092 0.000 2.505 106 H HA 0.480 5.036 4.556 0.000 0.000 0.338 106 H C 0.762 176.096 175.328 0.011 0.000 1.057 106 H CA -0.497 55.538 56.048 -0.022 0.000 1.202 106 H CB 2.529 32.293 29.762 0.004 0.000 1.466 106 H HN 0.505 nan 8.280 nan 0.000 0.499 107 I N 1.345 122.033 120.570 0.196 0.000 2.252 107 I HA -0.191 3.979 4.170 0.000 0.000 0.245 107 I C 1.356 177.541 176.117 0.114 0.000 1.102 107 I CA 0.940 62.358 61.300 0.195 0.000 1.385 107 I CB 0.070 38.285 38.000 0.358 0.000 1.064 107 I HN 0.420 nan 8.210 nan 0.000 0.414 108 S N 0.857 116.608 115.700 0.084 0.000 2.652 108 S HA 0.163 4.633 4.470 0.000 0.000 0.270 108 S C 0.105 174.696 174.600 -0.015 0.000 1.243 108 S CA -0.747 57.418 58.200 -0.058 0.000 0.999 108 S CB 1.231 64.299 63.200 -0.220 0.000 0.973 108 S HN 0.212 nan 8.310 nan 0.000 0.544 109 N N 1.339 120.007 118.700 -0.052 0.000 2.602 109 N HA 0.143 4.883 4.740 0.000 0.000 0.238 109 N C 1.108 176.537 175.510 -0.135 0.000 1.084 109 N CA -0.882 52.145 53.050 -0.040 0.000 0.952 109 N CB -0.370 38.120 38.487 0.004 0.000 1.244 109 N HN 0.778 nan 8.380 nan 0.000 0.512 110 I N 0.376 120.787 120.570 -0.265 0.000 2.423 110 I HA -0.230 3.940 4.170 0.000 0.000 0.254 110 I C 1.112 176.992 176.117 -0.395 0.000 1.151 110 I CA 1.170 62.249 61.300 -0.368 0.000 1.421 110 I CB -0.362 37.343 38.000 -0.493 0.000 1.079 110 I HN 0.365 nan 8.210 nan 0.000 0.431 111 H N 1.512 120.493 119.070 -0.148 0.000 2.521 111 H HA -0.035 4.521 4.556 0.000 0.000 0.286 111 H C 1.527 176.682 175.328 -0.287 0.000 1.034 111 H CA 1.258 57.117 56.048 -0.316 0.000 1.278 111 H CB -0.207 29.406 29.762 -0.249 0.000 1.386 111 H HN 0.666 nan 8.280 nan 0.000 0.567 112 Q N 0.363 120.118 119.800 -0.074 0.000 2.319 112 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 112 Q C 0.768 176.753 176.000 -0.024 0.000 0.896 112 Q CA -0.028 55.749 55.803 -0.043 0.000 0.942 112 Q CB 0.881 29.596 28.738 -0.040 0.000 1.083 112 Q HN 0.371 nan 8.270 nan 0.000 0.510 113 R N 0.552 121.035 120.500 -0.028 0.000 2.748 113 R HA 0.270 4.610 4.340 0.000 0.000 0.220 113 R C -0.251 175.976 176.300 -0.122 0.000 1.404 113 R CA -0.867 55.178 56.100 -0.091 0.000 1.039 113 R CB 0.323 30.518 30.300 -0.175 0.000 1.904 113 R HN -0.034 nan 8.270 nan 0.000 0.529 114 E N 1.712 121.688 120.200 -0.373 0.000 2.442 114 E HA -0.039 4.311 4.350 0.000 0.000 0.262 114 E C -1.850 174.254 176.600 -0.826 0.000 1.004 114 E CA -0.720 55.340 56.400 -0.566 0.000 0.928 114 E CB 0.106 29.284 29.700 -0.870 0.000 0.937 114 E HN 0.261 nan 8.360 nan 0.000 0.446 115 P HA -0.186 nan 4.420 nan 0.000 0.217 115 P C 0.796 177.684 177.300 -0.687 0.000 1.148 115 P CA 1.056 63.521 63.100 -1.058 0.000 0.828 115 P CB -0.057 31.377 31.700 -0.443 0.000 0.783 116 F N -0.609 119.123 119.950 -0.363 0.000 2.451 116 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 116 F C 1.630 177.181 175.800 -0.416 0.000 1.101 116 F CA 0.676 58.515 58.000 -0.268 0.000 1.436 116 F CB -1.245 37.654 39.000 -0.169 0.000 1.074 116 F HN -0.219 nan 8.300 nan 0.000 0.553 117 R N -0.235 119.739 120.500 -0.878 0.000 2.297 117 R HA 0.070 4.410 4.340 0.000 0.000 0.197 117 R C 1.392 177.473 176.300 -0.365 0.000 0.943 117 R CA 0.631 56.151 56.100 -0.966 0.000 1.038 117 R CB -0.667 29.170 30.300 -0.772 0.000 0.957 117 R HN 0.557 nan 8.270 nan 0.000 0.484 118 H N -1.125 117.784 119.070 -0.268 0.000 2.495 118 H HA -0.012 4.544 4.556 0.000 0.000 0.287 118 H C 0.631 175.975 175.328 0.028 0.000 1.033 118 H CA 0.264 56.245 56.048 -0.110 0.000 1.307 118 H CB 0.224 29.978 29.762 -0.013 0.000 1.401 118 H HN 0.125 nan 8.280 nan 0.000 0.555 119 H N 0.710 119.838 119.070 0.096 0.000 2.459 119 H HA 0.288 4.844 4.556 0.000 0.000 0.332 119 H C -0.981 174.418 175.328 0.119 0.000 1.094 119 H CA -0.328 55.756 56.048 0.060 0.000 1.224 119 H CB 1.757 31.497 29.762 -0.038 0.000 1.449 119 H HN 0.037 nan 8.280 nan 0.000 0.484 120 S N 4.625 119.949 115.700 -0.627 0.000 2.552 120 S HA 0.181 4.651 4.470 0.000 0.000 0.314 120 S C 0.266 174.480 174.600 -0.642 0.000 1.099 120 S CA -0.649 57.275 58.200 -0.461 0.000 1.070 120 S CB 0.466 63.585 63.200 -0.134 0.000 0.998 120 S HN 0.633 nan 8.310 nan 0.000 0.474 121 Y N 3.277 123.390 120.300 -0.311 0.000 2.224 121 Y HA -0.127 4.423 4.550 0.000 0.000 0.289 121 Y C 2.384 178.255 175.900 -0.049 0.000 1.146 121 Y CA 1.378 59.426 58.100 -0.087 0.000 1.182 121 Y CB -0.181 38.309 38.460 0.051 0.000 0.983 121 Y HN 0.593 nan 8.280 nan 0.000 0.524 122 V N -1.010 118.961 119.914 0.095 0.000 2.469 122 V HA -0.298 3.822 4.120 0.000 0.000 0.251 122 V C 2.064 178.183 176.094 0.042 0.000 1.064 122 V CA 2.088 64.426 62.300 0.063 0.000 1.066 122 V CB -0.689 31.158 31.823 0.040 0.000 0.667 122 V HN 0.367 nan 8.190 nan 0.000 0.461 123 S N -0.671 115.040 115.700 0.019 0.000 2.447 123 S HA -0.246 4.224 4.470 0.000 0.000 0.233 123 S C 1.902 176.524 174.600 0.036 0.000 1.006 123 S CA 1.075 59.291 58.200 0.027 0.000 0.957 123 S CB -0.273 62.940 63.200 0.023 0.000 0.773 123 S HN 0.638 nan 8.310 nan 0.000 0.507 124 Q N 0.312 120.142 119.800 0.050 0.000 2.291 124 Q HA 0.002 4.342 4.340 0.000 0.000 0.205 124 Q C 2.200 178.235 176.000 0.059 0.000 0.970 124 Q CA 1.003 56.847 55.803 0.069 0.000 0.876 124 Q CB 0.050 28.855 28.738 0.111 0.000 0.935 124 Q HN 0.273 nan 8.270 nan 0.000 0.455 125 R N -0.320 120.212 120.500 0.053 0.000 2.310 125 R HA 0.317 4.657 4.340 0.000 0.000 0.199 125 R C -0.263 176.055 176.300 0.031 0.000 0.891 125 R CA 0.634 56.759 56.100 0.042 0.000 1.060 125 R CB -0.098 30.228 30.300 0.044 0.000 1.188 125 R HN 0.056 nan 8.270 nan 0.000 0.607 126 A N 1.664 124.500 122.820 0.027 0.000 2.565 126 A HA 0.021 4.341 4.320 0.000 0.000 0.237 126 A C 0.246 177.840 177.584 0.017 0.000 1.053 126 A CA 0.452 52.499 52.037 0.017 0.000 0.755 126 A CB 0.062 19.068 19.000 0.010 0.000 0.980 126 A HN 0.499 nan 8.150 nan 0.000 0.506 127 D N 2.013 122.421 120.400 0.013 0.000 2.084 127 D HA -0.021 4.619 4.640 0.000 0.000 0.196 127 D C 1.039 177.345 176.300 0.011 0.000 0.985 127 D CA 2.005 56.012 54.000 0.012 0.000 0.826 127 D CB 0.042 40.847 40.800 0.009 0.000 0.978 127 D HN 0.679 nan 8.370 nan 0.000 0.456 128 G N -0.212 108.593 108.800 0.009 0.000 2.524 128 G HA2 0.506 4.466 3.960 0.000 0.000 0.310 128 G HA3 0.506 4.466 3.960 0.000 0.000 0.310 128 G C -1.171 173.738 174.900 0.015 0.000 1.279 128 G CA -0.369 44.738 45.100 0.011 0.000 0.974 128 G HN -0.031 nan 8.290 nan 0.000 0.484 129 V N 1.274 121.206 119.914 0.030 0.000 2.483 129 V HA 0.523 4.643 4.120 0.000 0.000 0.297 129 V C -0.462 175.675 176.094 0.071 0.000 1.027 129 V CA -0.739 61.591 62.300 0.049 0.000 0.855 129 V CB 1.612 33.486 31.823 0.086 0.000 0.995 129 V HN 0.574 nan 8.190 nan 0.000 0.424 130 V N 3.755 123.708 119.914 0.065 0.000 2.448 130 V HA 0.903 5.024 4.120 0.000 0.000 0.295 130 V C 0.183 176.347 176.094 0.117 0.000 1.025 130 V CA -0.317 62.044 62.300 0.101 0.000 0.859 130 V CB 1.669 33.565 31.823 0.121 0.000 0.988 130 V HN 1.045 nan 8.190 nan 0.000 0.431 131 A N 3.121 126.035 122.820 0.157 0.000 2.393 131 A HA 0.787 5.107 4.320 0.000 0.000 0.306 131 A C 0.780 178.442 177.584 0.129 0.000 1.050 131 A CA -0.001 52.140 52.037 0.173 0.000 0.724 131 A CB 1.585 20.707 19.000 0.202 0.000 1.248 131 A HN 2.020 nan 8.150 nan 0.000 0.424 132 G N -0.137 108.723 108.800 0.100 0.000 2.155 132 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 132 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 132 G C 0.686 175.630 174.900 0.073 0.000 0.983 132 G CA 0.563 45.703 45.100 0.066 0.000 0.676 132 G HN 1.255 nan 8.290 nan 0.000 0.528 133 C N 1.006 120.359 119.300 0.088 0.000 2.614 133 C HA 0.618 5.078 4.460 0.000 0.000 0.299 133 C C 1.983 176.983 174.990 0.017 0.000 1.293 133 C CA 0.369 59.438 59.018 0.083 0.000 1.713 133 C CB -1.428 26.410 27.740 0.163 0.000 1.890 133 C HN 1.960 nan 8.230 nan 0.000 0.602 134 G N 1.242 110.068 108.800 0.042 0.000 2.598 134 G HA2 -0.231 3.730 3.960 0.000 0.000 0.244 134 G HA3 -0.231 3.730 3.960 0.000 0.000 0.244 134 G C 0.659 175.614 174.900 0.092 0.000 1.302 134 G CA 0.353 45.487 45.100 0.057 0.000 0.903 134 G HN 0.968 nan 8.290 nan 0.000 0.575 135 V N -1.708 118.274 119.914 0.114 0.000 3.141 135 V HA 0.072 4.192 4.120 0.000 0.000 0.265 135 V C 2.360 178.517 176.094 0.105 0.000 1.126 135 V CA 2.761 65.180 62.300 0.197 0.000 1.141 135 V CB -0.267 31.616 31.823 0.100 0.000 0.743 135 V HN 0.859 nan 8.190 nan 0.000 0.492 136 Q N 1.307 121.060 119.800 -0.078 0.000 2.226 136 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 136 Q C 2.172 177.827 176.000 -0.576 0.000 0.975 136 Q CA 1.742 57.354 55.803 -0.318 0.000 0.866 136 Q CB -0.587 27.913 28.738 -0.398 0.000 0.915 136 Q HN 0.724 nan 8.270 nan 0.000 0.440 137 G N -0.205 108.393 108.800 -0.337 0.000 2.469 137 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 137 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 137 G C 0.792 175.628 174.900 -0.106 0.000 1.136 137 G CA 1.020 45.997 45.100 -0.205 0.000 0.759 137 G HN 0.424 nan 8.290 nan 0.000 0.562 138 Y N 0.321 120.575 120.300 -0.076 0.000 2.181 138 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 138 Y C 3.042 178.949 175.900 0.012 0.000 1.146 138 Y CA 0.965 59.066 58.100 0.001 0.000 1.164 138 Y CB -0.517 37.974 38.460 0.051 0.000 0.982 138 Y HN 0.059 nan 8.280 nan 0.000 0.515 139 V N -0.329 119.647 119.914 0.103 0.000 2.343 139 V HA -0.321 3.799 4.120 0.000 0.000 0.247 139 V C 2.093 178.302 176.094 0.192 0.000 1.051 139 V CA 1.797 64.148 62.300 0.086 0.000 1.036 139 V CB -0.889 30.931 31.823 -0.005 0.000 0.654 139 V HN 0.409 nan 8.190 nan 0.000 0.451 140 F N 0.839 120.835 119.950 0.076 0.000 2.126 140 F HA -0.145 4.382 4.527 0.000 0.000 0.299 140 F C 2.529 178.344 175.800 0.025 0.000 1.096 140 F CA 0.872 58.898 58.000 0.043 0.000 1.255 140 F CB -0.834 38.184 39.000 0.030 0.000 0.997 140 F HN 0.310 nan 8.300 nan 0.000 0.479 141 G N 0.318 109.235 108.800 0.196 0.000 2.446 141 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 141 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 141 G C 1.673 176.625 174.900 0.087 0.000 1.168 141 G CA 1.137 46.295 45.100 0.097 0.000 0.771 141 G HN 0.209 nan 8.290 nan 0.000 0.551 142 V N 0.654 120.635 119.914 0.112 0.000 2.332 142 V HA -0.195 3.925 4.120 0.000 0.000 0.248 142 V C 2.679 178.785 176.094 0.020 0.000 1.055 142 V CA 2.358 64.707 62.300 0.081 0.000 1.038 142 V CB -0.526 31.367 31.823 0.116 0.000 0.651 142 V HN 0.467 nan 8.190 nan 0.000 0.450 143 E N -0.478 119.759 120.200 0.063 0.000 2.110 143 E HA -0.246 4.104 4.350 0.000 0.000 0.193 143 E C 2.384 178.956 176.600 -0.046 0.000 0.988 143 E CA 1.045 57.445 56.400 0.001 0.000 0.804 143 E CB -0.114 29.664 29.700 0.129 0.000 0.745 143 E HN 0.302 nan 8.360 nan 0.000 0.458 144 R N 0.914 121.418 120.500 0.006 0.000 2.075 144 R HA -0.094 4.246 4.340 0.000 0.000 0.232 144 R C 1.973 178.255 176.300 -0.030 0.000 1.126 144 R CA 1.175 57.270 56.100 -0.010 0.000 0.963 144 R CB -0.444 29.863 30.300 0.011 0.000 0.858 144 R HN 0.122 nan 8.270 nan 0.000 0.435 145 I N 0.755 121.310 120.570 -0.026 0.000 2.226 145 I HA -0.188 3.982 4.170 0.000 0.000 0.245 145 I C 2.204 178.282 176.117 -0.065 0.000 1.100 145 I CA 1.621 62.905 61.300 -0.027 0.000 1.374 145 I CB -1.529 36.468 38.000 -0.005 0.000 1.057 145 I HN 0.268 nan 8.210 nan 0.000 0.413 146 A N 0.857 123.590 122.820 -0.144 0.000 1.933 146 A HA -0.120 4.200 4.320 0.000 0.000 0.218 146 A C 2.544 180.034 177.584 -0.156 0.000 1.175 146 A CA 2.003 53.893 52.037 -0.245 0.000 0.628 146 A CB -0.698 17.879 19.000 -0.705 0.000 0.814 146 A HN 0.427 nan 8.150 nan 0.000 0.444 147 A N -0.691 122.058 122.820 -0.117 0.000 1.968 147 A HA 0.113 4.433 4.320 0.000 0.000 0.217 147 A C 2.101 179.667 177.584 -0.029 0.000 1.169 147 A CA 1.289 53.295 52.037 -0.052 0.000 0.638 147 A CB -0.410 18.570 19.000 -0.034 0.000 0.812 147 A HN 0.460 nan 8.150 nan 0.000 0.446 148 L N -1.266 119.941 121.223 -0.028 0.000 2.209 148 L HA -0.007 4.333 4.340 0.000 0.000 0.207 148 L C 2.945 179.810 176.870 -0.008 0.000 1.094 148 L CA 0.758 55.590 54.840 -0.013 0.000 0.790 148 L CB -0.336 41.718 42.059 -0.008 0.000 0.932 148 L HN 0.401 nan 8.230 nan 0.000 0.447 149 A N 0.229 123.041 122.820 -0.013 0.000 1.929 149 A HA 0.115 4.435 4.320 0.000 0.000 0.216 149 A C 1.563 179.147 177.584 -0.001 0.000 1.176 149 A CA 1.018 53.052 52.037 -0.004 0.000 0.628 149 A CB -0.909 18.088 19.000 -0.005 0.000 0.816 149 A HN 0.344 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.797 108.800 -0.006 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.104 45.100 0.006 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925