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 1gu0_1_J 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 56.107 56.100 0.011 0.000 0.921 2 R CB 0.000 30.306 30.300 0.009 0.000 0.687 3 S N 0.317 116.021 115.700 0.007 0.000 2.707 3 S HA 0.332 4.802 4.470 0.000 0.000 0.276 3 S C 1.157 175.762 174.600 0.009 0.000 1.179 3 S CA -0.513 57.693 58.200 0.010 0.000 0.992 3 S CB 1.055 64.261 63.200 0.010 0.000 1.030 3 S HN 0.096 nan 8.310 nan 0.000 0.554 4 L N 1.619 122.852 121.223 0.016 0.000 2.079 4 L HA 0.067 4.407 4.340 0.000 0.000 0.210 4 L C 2.775 179.655 176.870 0.018 0.000 1.081 4 L CA 2.314 57.167 54.840 0.022 0.000 0.752 4 L CB -1.185 40.896 42.059 0.037 0.000 0.896 4 L HN 0.945 nan 8.230 nan 0.000 0.433 5 A N -1.500 121.330 122.820 0.016 0.000 2.021 5 A HA -0.098 4.222 4.320 0.000 0.000 0.216 5 A C 2.084 179.666 177.584 -0.003 0.000 1.163 5 A CA 1.281 53.324 52.037 0.010 0.000 0.676 5 A CB -0.538 18.470 19.000 0.013 0.000 0.818 5 A HN 0.531 nan 8.150 nan 0.000 0.453 6 N N -0.522 118.174 118.700 -0.007 0.000 2.132 6 N HA 0.205 4.945 4.740 0.000 0.000 0.187 6 N C 0.560 176.048 175.510 -0.037 0.000 1.038 6 N CA 0.747 53.787 53.050 -0.017 0.000 0.846 6 N CB -0.009 38.470 38.487 -0.013 0.000 1.012 6 N HN 0.446 nan 8.380 nan 0.000 0.429 7 A N 0.657 123.450 122.820 -0.044 0.000 2.454 7 A HA 0.570 4.890 4.320 0.000 0.000 0.302 7 A C -2.594 174.941 177.584 -0.083 0.000 1.079 7 A CA -1.449 50.531 52.037 -0.094 0.000 0.731 7 A CB 1.430 20.363 19.000 -0.112 0.000 1.299 7 A HN -0.060 nan 8.150 nan 0.000 0.413 8 P HA 0.404 nan 4.420 nan 0.000 0.275 8 P C -0.696 176.630 177.300 0.044 0.000 1.266 8 P CA -0.171 62.901 63.100 -0.047 0.000 0.793 8 P CB 0.553 32.220 31.700 -0.055 0.000 1.074 9 I N 0.611 121.244 120.570 0.105 0.000 2.331 9 I HA 0.243 4.413 4.170 0.000 0.000 0.292 9 I C 0.813 177.035 176.117 0.175 0.000 0.998 9 I CA -0.836 60.545 61.300 0.134 0.000 1.267 9 I CB 0.981 39.035 38.000 0.090 0.000 1.386 9 I HN 0.244 nan 8.210 nan 0.000 0.476 10 M N 8.116 127.799 119.600 0.140 0.000 2.185 10 M HA 0.369 4.850 4.480 0.000 0.000 0.357 10 M C -0.827 175.458 176.300 -0.025 0.000 1.260 10 M CA 0.306 55.602 55.300 -0.008 0.000 1.124 10 M CB 0.275 32.749 32.600 -0.210 0.000 1.600 10 M HN 0.270 nan 8.290 nan 0.000 0.467 11 I N 7.249 127.780 120.570 -0.064 0.000 2.389 11 I HA 0.360 4.530 4.170 0.000 0.000 0.288 11 I C -1.009 174.943 176.117 -0.275 0.000 0.999 11 I CA -0.453 60.776 61.300 -0.119 0.000 1.129 11 I CB 0.802 38.749 38.000 -0.090 0.000 1.288 11 I HN 0.667 nan 8.210 nan 0.000 0.444 12 L N 6.451 127.568 121.223 -0.176 0.000 2.341 12 L HA 0.513 4.853 4.340 0.000 0.000 0.278 12 L C -0.230 176.579 176.870 -0.101 0.000 1.005 12 L CA -0.531 54.239 54.840 -0.116 0.000 0.818 12 L CB 1.896 43.954 42.059 -0.002 0.000 1.259 12 L HN 0.539 nan 8.230 nan 0.000 0.418 13 N N 2.065 120.718 118.700 -0.077 0.000 2.399 13 N HA 0.349 5.089 4.740 0.000 0.000 0.280 13 N C -0.013 175.529 175.510 0.054 0.000 1.008 13 N CA -0.273 52.766 53.050 -0.019 0.000 0.894 13 N CB 2.729 41.185 38.487 -0.051 0.000 1.273 13 N HN 0.764 nan 8.380 nan 0.000 0.486 14 G N 1.867 110.694 108.800 0.045 0.000 2.489 14 G HA2 0.245 4.205 3.960 0.000 0.000 0.271 14 G HA3 0.245 4.205 3.960 0.000 0.000 0.271 14 G C -2.437 172.455 174.900 -0.013 0.000 1.427 14 G CA -0.704 44.429 45.100 0.055 0.000 1.057 14 G HN 0.288 nan 8.290 nan 0.000 0.532 15 P HA 0.108 nan 4.420 nan 0.000 0.271 15 P C -0.318 176.900 177.300 -0.137 0.000 1.216 15 P CA 0.087 63.075 63.100 -0.186 0.000 0.771 15 P CB 0.975 32.409 31.700 -0.443 0.000 0.864 16 N N 0.632 119.278 118.700 -0.090 0.000 2.994 16 N HA -0.132 4.608 4.740 0.000 0.000 0.221 16 N C 0.827 176.315 175.510 -0.036 0.000 0.900 16 N CA 0.584 53.593 53.050 -0.068 0.000 1.008 16 N CB -1.577 36.859 38.487 -0.085 0.000 1.053 16 N HN 0.404 nan 8.380 nan 0.000 0.580 17 L N 1.771 122.988 121.223 -0.011 0.000 2.478 17 L HA 0.003 4.343 4.340 0.000 0.000 0.223 17 L C 2.087 178.981 176.870 0.040 0.000 1.140 17 L CA 0.775 55.630 54.840 0.025 0.000 0.842 17 L CB -0.336 41.757 42.059 0.057 0.000 0.953 17 L HN 0.298 nan 8.230 nan 0.000 0.452 18 N N 0.941 119.661 118.700 0.034 0.000 2.364 18 N HA -0.193 4.547 4.740 0.000 0.000 0.183 18 N C 1.466 176.989 175.510 0.020 0.000 1.022 18 N CA 1.231 54.306 53.050 0.041 0.000 0.883 18 N CB -0.295 38.215 38.487 0.040 0.000 0.965 18 N HN 0.408 nan 8.380 nan 0.000 0.438 19 L N 0.264 121.488 121.223 0.000 0.000 2.592 19 L HA 0.225 4.565 4.340 0.000 0.000 0.227 19 L C 0.375 177.235 176.870 -0.016 0.000 1.127 19 L CA -0.598 54.233 54.840 -0.014 0.000 0.884 19 L CB -0.186 41.851 42.059 -0.037 0.000 1.065 19 L HN 0.045 nan 8.230 nan 0.000 0.457 20 L N 1.405 122.629 121.223 0.001 0.000 2.640 20 L HA 0.066 4.406 4.340 0.000 0.000 0.280 20 L C 1.345 178.222 176.870 0.012 0.000 1.229 20 L CA 1.360 56.206 54.840 0.009 0.000 0.919 20 L CB 0.122 42.200 42.059 0.032 0.000 1.168 20 L HN 0.365 nan 8.230 nan 0.000 0.496 21 G N 3.186 112.000 108.800 0.023 0.000 2.155 21 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 21 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 21 G C 0.639 175.555 174.900 0.027 0.000 0.983 21 G CA 0.700 45.821 45.100 0.035 0.000 0.676 21 G HN 0.690 nan 8.290 nan 0.000 0.528 22 Q N -1.363 118.445 119.800 0.013 0.000 2.159 22 Q HA 0.327 4.667 4.340 0.000 0.000 0.217 22 Q C 2.084 178.090 176.000 0.011 0.000 0.818 22 Q CA -0.443 55.367 55.803 0.011 0.000 1.008 22 Q CB 0.772 29.512 28.738 0.002 0.000 1.148 22 Q HN 0.540 nan 8.270 nan 0.000 0.491 23 R N 0.779 121.290 120.500 0.018 0.000 1.769 23 R HA 0.184 4.524 4.340 0.000 0.000 0.141 23 R C 0.685 177.037 176.300 0.086 0.000 1.855 23 R CA 1.075 57.186 56.100 0.018 0.000 1.662 23 R CB 0.031 30.284 30.300 -0.079 0.000 1.064 23 R HN 0.024 nan 8.270 nan 0.000 0.499 24 Q N 1.996 121.911 119.800 0.192 0.000 2.571 24 Q HA 0.309 4.649 4.340 0.000 0.000 0.243 24 Q C -2.512 173.573 176.000 0.141 0.000 1.055 24 Q CA -2.078 53.828 55.803 0.171 0.000 0.815 24 Q CB 0.944 29.810 28.738 0.214 0.000 1.151 24 Q HN 0.202 nan 8.270 nan 0.000 0.519 25 P HA 0.360 nan 4.420 nan 0.000 0.258 25 P C 0.515 177.836 177.300 0.035 0.000 1.563 25 P CA 1.590 64.727 63.100 0.061 0.000 1.241 25 P CB 0.307 32.032 31.700 0.041 0.000 1.811 26 E N 0.380 120.594 120.200 0.023 0.000 1.603 26 E HA -0.002 4.348 4.350 0.000 0.000 0.238 26 E C 1.341 177.903 176.600 -0.063 0.000 1.062 26 E CA 0.501 56.894 56.400 -0.011 0.000 1.490 26 E CB -1.240 28.458 29.700 -0.004 0.000 4.197 26 E HN 0.108 nan 8.360 nan 0.000 0.849 27 I N -0.021 120.479 120.570 -0.116 0.000 2.731 27 I HA 0.618 4.788 4.170 0.000 0.000 0.260 27 I C 1.471 177.251 176.117 -0.561 0.000 1.138 27 I CA 0.949 62.044 61.300 -0.341 0.000 1.461 27 I CB -0.378 37.357 38.000 -0.442 0.000 1.128 27 I HN 0.419 nan 8.210 nan 0.000 0.438 28 Y N 0.614 120.921 120.300 0.011 0.000 2.488 28 Y HA 0.679 5.229 4.550 0.000 0.000 0.325 28 Y C 1.307 177.214 175.900 0.012 0.000 1.204 28 Y CA -0.924 57.184 58.100 0.014 0.000 1.229 28 Y CB 0.550 39.019 38.460 0.015 0.000 1.274 28 Y HN 0.273 nan 8.280 nan 0.000 0.493 29 G N -0.244 108.651 108.800 0.160 0.000 2.518 29 G HA2 0.168 4.128 3.960 0.000 0.000 0.284 29 G HA3 0.168 4.128 3.960 0.000 0.000 0.284 29 G C 0.696 175.641 174.900 0.075 0.000 1.362 29 G CA 0.298 45.450 45.100 0.087 0.000 1.065 29 G HN 0.582 nan 8.290 nan 0.000 0.561 30 S N -1.478 114.249 115.700 0.044 0.000 2.589 30 S HA 0.148 4.618 4.470 0.000 0.000 0.235 30 S C 0.300 174.910 174.600 0.016 0.000 1.051 30 S CA -0.202 58.017 58.200 0.030 0.000 0.978 30 S CB -0.054 63.157 63.200 0.018 0.000 0.929 30 S HN 0.554 nan 8.310 nan 0.000 0.523 31 D N 3.042 123.449 120.400 0.012 0.000 2.414 31 D HA 0.199 4.839 4.640 0.000 0.000 0.242 31 D C 0.563 176.857 176.300 -0.009 0.000 1.129 31 D CA 0.505 54.500 54.000 -0.009 0.000 0.885 31 D CB 1.333 42.121 40.800 -0.019 0.000 1.198 31 D HN 0.454 nan 8.370 nan 0.000 0.437 32 T N -1.316 113.220 114.554 -0.030 0.000 2.936 32 T HA 0.208 4.559 4.350 0.000 0.000 0.282 32 T C 1.219 175.886 174.700 -0.056 0.000 1.003 32 T CA -0.861 61.222 62.100 -0.028 0.000 1.005 32 T CB 1.123 69.974 68.868 -0.029 0.000 1.097 32 T HN 0.050 nan 8.240 nan 0.000 0.532 33 L N 1.273 122.481 121.223 -0.025 0.000 2.079 33 L HA 0.062 4.402 4.340 0.000 0.000 0.210 33 L C 2.869 179.639 176.870 -0.166 0.000 1.081 33 L CA 2.272 57.109 54.840 -0.005 0.000 0.752 33 L CB -1.555 40.576 42.059 0.120 0.000 0.896 33 L HN 0.976 nan 8.230 nan 0.000 0.433 34 A N -0.957 121.781 122.820 -0.137 0.000 1.883 34 A HA -0.242 4.078 4.320 0.000 0.000 0.217 34 A C 2.059 179.496 177.584 -0.244 0.000 1.186 34 A CA 1.978 53.896 52.037 -0.199 0.000 0.624 34 A CB -0.720 18.211 19.000 -0.114 0.000 0.822 34 A HN 0.461 nan 8.150 nan 0.000 0.444 35 D N -0.294 120.001 120.400 -0.174 0.000 2.092 35 D HA -0.117 4.523 4.640 0.000 0.000 0.193 35 D C 2.134 178.300 176.300 -0.223 0.000 0.994 35 D CA 1.612 55.518 54.000 -0.158 0.000 0.828 35 D CB -0.516 40.223 40.800 -0.101 0.000 0.963 35 D HN 0.198 nan 8.370 nan 0.000 0.450 36 V N 1.164 120.919 119.914 -0.264 0.000 2.343 36 V HA -0.249 3.871 4.120 0.000 0.000 0.247 36 V C 2.509 178.310 176.094 -0.488 0.000 1.051 36 V CA 2.026 64.120 62.300 -0.343 0.000 1.036 36 V CB -0.503 31.067 31.823 -0.423 0.000 0.654 36 V HN 0.249 nan 8.190 nan 0.000 0.451 37 E N 0.470 120.135 120.200 -0.892 0.000 2.085 37 E HA -0.257 4.093 4.350 0.000 0.000 0.194 37 E C 2.160 178.452 176.600 -0.513 0.000 0.994 37 E CA 1.649 57.288 56.400 -1.268 0.000 0.801 37 E CB -0.318 28.502 29.700 -1.467 0.000 0.743 37 E HN 0.560 nan 8.360 nan 0.000 0.453 38 A N 0.961 123.567 122.820 -0.357 0.000 1.902 38 A HA -0.135 4.185 4.320 0.000 0.000 0.217 38 A C 2.247 179.746 177.584 -0.141 0.000 1.181 38 A CA 1.204 53.120 52.037 -0.202 0.000 0.623 38 A CB -0.692 18.216 19.000 -0.154 0.000 0.818 38 A HN 0.364 nan 8.150 nan 0.000 0.443 39 L N -0.693 120.443 121.223 -0.144 0.000 2.042 39 L HA -0.293 4.047 4.340 0.000 0.000 0.210 39 L C 2.756 179.605 176.870 -0.034 0.000 1.076 39 L CA 1.574 56.368 54.840 -0.078 0.000 0.749 39 L CB -0.608 41.405 42.059 -0.077 0.000 0.893 39 L HN 0.532 nan 8.230 nan 0.000 0.432 40 C N -1.447 117.829 119.300 -0.041 0.000 2.453 40 C HA -0.123 4.337 4.460 0.000 0.000 0.277 40 C C 2.770 177.783 174.990 0.039 0.000 1.262 40 C CA 0.302 59.351 59.018 0.052 0.000 1.718 40 C CB -0.593 27.239 27.740 0.153 0.000 2.031 40 C HN 0.347 nan 8.230 nan 0.000 0.480 41 V N 1.452 121.357 119.914 -0.015 0.000 2.278 41 V HA -0.317 3.803 4.120 0.000 0.000 0.251 41 V C 2.582 178.685 176.094 0.015 0.000 1.062 41 V CA 2.395 64.693 62.300 -0.004 0.000 1.038 41 V CB -0.704 31.094 31.823 -0.042 0.000 0.646 41 V HN 0.599 nan 8.190 nan 0.000 0.447 42 K N -0.126 120.276 120.400 0.004 0.000 2.002 42 K HA -0.167 4.153 4.320 0.000 0.000 0.209 42 K C 2.251 178.880 176.600 0.049 0.000 1.048 42 K CA 1.547 57.843 56.287 0.014 0.000 0.930 42 K CB -0.360 32.139 32.500 -0.001 0.000 0.714 42 K HN 0.416 nan 8.250 nan 0.000 0.438 43 A N 1.194 124.058 122.820 0.073 0.000 1.883 43 A HA -0.154 4.166 4.320 0.000 0.000 0.217 43 A C 2.349 180.051 177.584 0.196 0.000 1.186 43 A CA 2.093 54.212 52.037 0.136 0.000 0.624 43 A CB -0.914 18.169 19.000 0.137 0.000 0.822 43 A HN 0.514 nan 8.150 nan 0.000 0.444 44 A N -0.127 122.776 122.820 0.139 0.000 1.883 44 A HA 0.110 4.430 4.320 0.000 0.000 0.217 44 A C 2.539 180.207 177.584 0.139 0.000 1.186 44 A CA 2.343 54.465 52.037 0.143 0.000 0.624 44 A CB -1.164 17.892 19.000 0.094 0.000 0.822 44 A HN 1.191 nan 8.150 nan 0.000 0.444 45 A N -0.164 122.705 122.820 0.080 0.000 1.940 45 A HA 0.085 4.405 4.320 0.000 0.000 0.219 45 A C 2.475 180.072 177.584 0.022 0.000 1.176 45 A CA 2.230 54.294 52.037 0.044 0.000 0.631 45 A CB -1.012 17.998 19.000 0.017 0.000 0.814 45 A HN 1.169 nan 8.150 nan 0.000 0.446 46 A N -1.168 121.656 122.820 0.007 0.000 1.940 46 A HA -0.195 4.125 4.320 0.000 0.000 0.219 46 A C 1.782 179.210 177.584 -0.260 0.000 1.176 46 A CA 1.464 53.424 52.037 -0.129 0.000 0.631 46 A CB -0.801 18.095 19.000 -0.173 0.000 0.814 46 A HN 0.712 nan 8.150 nan 0.000 0.446 47 H N -1.192 117.891 119.070 0.022 0.000 2.524 47 H HA 0.272 4.828 4.556 0.000 0.000 0.280 47 H C 1.449 176.787 175.328 0.016 0.000 1.018 47 H CA 0.394 56.455 56.048 0.021 0.000 1.165 47 H CB -0.203 29.576 29.762 0.027 0.000 1.411 47 H HN 0.629 nan 8.280 nan 0.000 0.569 48 G N 1.133 109.977 108.800 0.073 0.000 2.221 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 48 G C 0.566 175.500 174.900 0.058 0.000 1.041 48 G CA 0.344 45.475 45.100 0.051 0.000 0.807 48 G HN 0.720 nan 8.290 nan 0.000 0.502 49 G N -1.557 107.289 108.800 0.076 0.000 2.788 49 G HA2 0.999 4.959 3.960 0.000 0.000 0.293 49 G HA3 0.999 4.959 3.960 0.000 0.000 0.293 49 G C -0.146 174.782 174.900 0.047 0.000 1.305 49 G CA 0.468 45.602 45.100 0.057 0.000 1.005 49 G HN 1.327 nan 8.290 nan 0.000 0.496 50 T N -2.833 111.743 114.554 0.036 0.000 2.901 50 T HA 0.739 5.089 4.350 0.000 0.000 0.293 50 T C -0.224 174.506 174.700 0.050 0.000 1.084 50 T CA -0.376 61.744 62.100 0.033 0.000 1.008 50 T CB 1.363 70.239 68.868 0.013 0.000 1.170 50 T HN 1.431 nan 8.240 nan 0.000 0.509 51 V N -1.630 118.321 119.914 0.063 0.000 3.103 51 V HA 0.878 4.998 4.120 0.000 0.000 0.318 51 V C -1.310 174.845 176.094 0.103 0.000 1.114 51 V CA -0.866 61.494 62.300 0.101 0.000 1.020 51 V CB 1.928 33.834 31.823 0.138 0.000 1.085 51 V HN 1.049 nan 8.190 nan 0.000 0.446 52 D N 1.156 121.634 120.400 0.130 0.000 2.330 52 D HA 0.293 4.933 4.640 0.000 0.000 0.249 52 D C -1.621 174.718 176.300 0.066 0.000 1.306 52 D CA -0.238 53.820 54.000 0.097 0.000 0.956 52 D CB 1.085 41.979 40.800 0.157 0.000 1.261 52 D HN 0.536 nan 8.370 nan 0.000 0.544 53 F N 3.851 123.761 119.950 -0.067 0.000 2.411 53 F HA 0.507 5.034 4.527 0.000 0.000 0.355 53 F C -0.029 175.698 175.800 -0.121 0.000 1.117 53 F CA -0.166 57.793 58.000 -0.069 0.000 1.139 53 F CB 0.484 39.454 39.000 -0.050 0.000 1.120 53 F HN 0.155 nan 8.300 nan 0.000 0.493 54 R N 4.203 124.494 120.500 -0.348 0.000 2.774 54 R HA 0.454 4.794 4.340 0.000 0.000 0.272 54 R C -1.521 174.701 176.300 -0.130 0.000 1.000 54 R CA -1.218 54.715 56.100 -0.279 0.000 0.906 54 R CB 2.305 32.165 30.300 -0.732 0.000 1.227 54 R HN 0.502 nan 8.270 nan 0.000 0.468 55 Q N 1.338 121.218 119.800 0.133 0.000 2.389 55 Q HA 0.559 4.899 4.340 0.000 0.000 0.277 55 Q C -1.727 174.485 176.000 0.354 0.000 1.082 55 Q CA -0.343 55.584 55.803 0.206 0.000 0.810 55 Q CB 2.779 31.594 28.738 0.127 0.000 1.374 55 Q HN 0.648 nan 8.270 nan 0.000 0.422 56 S N 2.126 117.967 115.700 0.234 0.000 2.552 56 S HA 0.427 4.897 4.470 0.000 0.000 0.272 56 S C -0.727 173.915 174.600 0.071 0.000 1.150 56 S CA -0.483 57.807 58.200 0.149 0.000 0.849 56 S CB 0.879 64.068 63.200 -0.018 0.000 1.113 56 S HN 0.677 nan 8.310 nan 0.000 0.458 57 N N 1.611 120.300 118.700 -0.017 0.000 2.336 57 N HA 0.124 4.864 4.740 0.000 0.000 0.189 57 N C -0.568 174.854 175.510 -0.147 0.000 1.113 57 N CA 0.370 53.331 53.050 -0.149 0.000 0.858 57 N CB -0.041 38.273 38.487 -0.289 0.000 0.970 57 N HN 0.582 nan 8.380 nan 0.000 0.471 58 H N 0.329 119.439 119.070 0.067 0.000 2.504 58 H HA 0.112 4.668 4.556 0.000 0.000 0.322 58 H C 0.822 176.048 175.328 -0.170 0.000 1.055 58 H CA -0.274 55.757 56.048 -0.028 0.000 1.231 58 H CB 2.248 31.931 29.762 -0.132 0.000 1.417 58 H HN 0.173 nan 8.280 nan 0.000 0.472 59 E N 3.251 123.295 120.200 -0.260 0.000 2.070 59 E HA -0.160 4.190 4.350 0.000 0.000 0.197 59 E C 1.956 178.347 176.600 -0.347 0.000 1.004 59 E CA 1.475 57.516 56.400 -0.599 0.000 0.805 59 E CB -0.113 29.127 29.700 -0.767 0.000 0.744 59 E HN 0.896 nan 8.360 nan 0.000 0.451 60 G N 0.385 109.036 108.800 -0.248 0.000 2.422 60 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 60 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 60 G C 1.407 176.119 174.900 -0.314 0.000 1.140 60 G CA 0.749 45.707 45.100 -0.237 0.000 0.775 60 G HN 0.394 nan 8.290 nan 0.000 0.545 61 E N -0.118 119.857 120.200 -0.376 0.000 2.107 61 E HA 0.003 4.353 4.350 0.000 0.000 0.191 61 E C 2.405 178.517 176.600 -0.814 0.000 0.982 61 E CA 0.307 56.309 56.400 -0.662 0.000 0.809 61 E CB -0.144 29.112 29.700 -0.740 0.000 0.756 61 E HN 0.446 nan 8.360 nan 0.000 0.459 62 L N 0.030 120.963 121.223 -0.484 0.000 2.056 62 L HA -0.147 4.193 4.340 0.000 0.000 0.207 62 L C 2.457 179.189 176.870 -0.229 0.000 1.078 62 L CA 0.550 55.232 54.840 -0.264 0.000 0.749 62 L CB -0.311 41.679 42.059 -0.115 0.000 0.901 62 L HN 0.081 nan 8.230 nan 0.000 0.433 63 V N -0.082 119.650 119.914 -0.304 0.000 2.255 63 V HA -0.339 3.781 4.120 0.000 0.000 0.247 63 V C 2.203 177.959 176.094 -0.564 0.000 1.051 63 V CA 2.082 64.141 62.300 -0.401 0.000 1.018 63 V CB -0.553 31.056 31.823 -0.357 0.000 0.641 63 V HN 0.446 nan 8.190 nan 0.000 0.445 64 D N -0.980 119.171 120.400 -0.414 0.000 2.116 64 D HA -0.216 4.424 4.640 0.000 0.000 0.193 64 D C 1.911 178.181 176.300 -0.050 0.000 0.998 64 D CA 1.476 55.325 54.000 -0.252 0.000 0.836 64 D CB -0.312 40.366 40.800 -0.203 0.000 0.951 64 D HN 0.548 nan 8.370 nan 0.000 0.449 65 W N 0.904 122.107 121.300 -0.162 0.000 2.392 65 W HA 0.055 4.715 4.660 0.000 0.000 0.279 65 W C 2.327 178.755 176.519 -0.152 0.000 1.225 65 W CA -0.103 57.162 57.345 -0.133 0.000 1.233 65 W CB -0.905 28.484 29.460 -0.118 0.000 1.122 65 W HN 0.059 nan 8.180 nan 0.000 0.561 66 I N -1.252 119.331 120.570 0.022 0.000 2.406 66 I HA -0.257 3.913 4.170 0.000 0.000 0.249 66 I C 2.169 178.333 176.117 0.078 0.000 1.122 66 I CA 1.200 62.498 61.300 -0.003 0.000 1.431 66 I CB -0.481 37.489 38.000 -0.050 0.000 1.087 66 I HN 0.004 nan 8.210 nan 0.000 0.424 67 H N -0.189 118.904 119.070 0.038 0.000 2.389 67 H HA -0.178 4.378 4.556 0.000 0.000 0.299 67 H C 2.136 177.489 175.328 0.041 0.000 1.081 67 H CA 1.111 57.177 56.048 0.031 0.000 1.345 67 H CB 0.156 29.933 29.762 0.025 0.000 1.393 67 H HN 0.353 nan 8.280 nan 0.000 0.520 68 E N 1.139 121.439 120.200 0.166 0.000 2.077 68 E HA -0.182 4.168 4.350 0.000 0.000 0.193 68 E C 2.416 179.064 176.600 0.078 0.000 0.989 68 E CA 0.843 57.313 56.400 0.116 0.000 0.800 68 E CB -0.044 29.715 29.700 0.098 0.000 0.746 68 E HN 0.453 nan 8.360 nan 0.000 0.452 69 A N 1.502 124.291 122.820 -0.052 0.000 1.933 69 A HA -0.203 4.117 4.320 0.000 0.000 0.218 69 A C 2.188 179.833 177.584 0.102 0.000 1.175 69 A CA 1.518 53.487 52.037 -0.114 0.000 0.628 69 A CB -0.630 18.253 19.000 -0.195 0.000 0.814 69 A HN 0.255 nan 8.150 nan 0.000 0.444 70 R N -0.579 119.972 120.500 0.086 0.000 2.133 70 R HA -0.160 4.180 4.340 0.000 0.000 0.247 70 R C 1.475 177.827 176.300 0.087 0.000 1.151 70 R CA 1.973 58.125 56.100 0.087 0.000 0.971 70 R CB -0.280 30.074 30.300 0.090 0.000 0.866 70 R HN 0.570 nan 8.270 nan 0.000 0.447 71 L N -1.155 120.131 121.223 0.105 0.000 2.575 71 L HA 0.138 4.479 4.340 0.000 0.000 0.228 71 L C 0.950 177.880 176.870 0.100 0.000 1.075 71 L CA 0.222 55.114 54.840 0.086 0.000 0.867 71 L CB 0.216 42.318 42.059 0.071 0.000 1.097 71 L HN 0.135 nan 8.230 nan 0.000 0.485 72 N N -1.649 117.161 118.700 0.184 0.000 2.160 72 N HA 0.149 4.889 4.740 0.000 0.000 0.226 72 N C -0.498 175.016 175.510 0.007 0.000 1.256 72 N CA 0.002 53.126 53.050 0.124 0.000 0.890 72 N CB 1.090 39.657 38.487 0.132 0.000 1.116 72 N HN 0.267 nan 8.380 nan 0.000 0.517 73 H N -0.651 118.426 119.070 0.013 0.000 2.834 73 H HA 0.267 4.823 4.556 0.000 0.000 0.369 73 H C 0.917 176.252 175.328 0.011 0.000 1.174 73 H CA -1.051 55.002 56.048 0.008 0.000 1.165 73 H CB 1.236 31.000 29.762 0.004 0.000 1.820 73 H HN 0.084 nan 8.280 nan 0.000 0.558 74 C N -0.796 118.566 119.300 0.103 0.000 2.791 74 C HA 0.773 5.233 4.460 0.000 0.000 0.270 74 C C 0.934 175.961 174.990 0.062 0.000 1.257 74 C CA 0.395 59.449 59.018 0.060 0.000 1.699 74 C CB -1.090 26.668 27.740 0.030 0.000 1.904 74 C HN 0.921 nan 8.230 nan 0.000 0.603 75 G N -0.039 108.811 108.800 0.083 0.000 2.349 75 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 75 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 75 G C -1.946 172.985 174.900 0.050 0.000 1.380 75 G CA -0.649 44.484 45.100 0.055 0.000 0.811 75 G HN 0.251 nan 8.290 nan 0.000 0.519 76 I N -0.043 120.542 120.570 0.024 0.000 2.582 76 I HA 0.512 4.682 4.170 0.000 0.000 0.292 76 I C -0.613 175.501 176.117 -0.005 0.000 1.066 76 I CA -1.174 60.128 61.300 0.004 0.000 1.053 76 I CB 2.453 40.448 38.000 -0.009 0.000 1.241 76 I HN 0.255 nan 8.210 nan 0.000 0.421 77 V N 6.750 126.657 119.914 -0.011 0.000 2.417 77 V HA 0.536 4.656 4.120 0.000 0.000 0.291 77 V C -0.402 175.652 176.094 -0.067 0.000 1.024 77 V CA -0.554 61.727 62.300 -0.032 0.000 0.861 77 V CB 2.096 33.925 31.823 0.009 0.000 0.985 77 V HN 0.542 nan 8.190 nan 0.000 0.436 78 I N 4.291 124.796 120.570 -0.109 0.000 2.619 78 I HA 0.581 4.751 4.170 0.000 0.000 0.292 78 I C -1.229 174.765 176.117 -0.206 0.000 1.100 78 I CA -0.461 60.768 61.300 -0.118 0.000 1.043 78 I CB 2.261 40.218 38.000 -0.072 0.000 1.239 78 I HN 0.629 nan 8.210 nan 0.000 0.420 79 N N 8.479 127.064 118.700 -0.192 0.000 2.569 79 N HA 0.481 5.221 4.740 0.000 0.000 0.254 79 N C -2.461 172.972 175.510 -0.128 0.000 1.004 79 N CA -2.311 50.582 53.050 -0.262 0.000 0.904 79 N CB 1.957 40.315 38.487 -0.215 0.000 1.165 79 N HN 0.310 nan 8.380 nan 0.000 0.513 80 P HA 0.196 nan 4.420 nan 0.000 0.255 80 P C 0.475 177.772 177.300 -0.006 0.000 1.248 80 P CA 0.420 63.516 63.100 -0.007 0.000 0.807 80 P CB 0.270 31.982 31.700 0.020 0.000 1.150 81 A N 0.970 123.782 122.820 -0.013 0.000 5.585 81 A HA -0.279 4.041 4.320 0.000 0.000 0.295 81 A C 1.984 179.533 177.584 -0.058 0.000 1.985 81 A CA 1.597 53.633 52.037 -0.002 0.000 0.716 81 A CB -2.191 16.777 19.000 -0.053 0.000 1.237 81 A HN 0.292 nan 8.150 nan 0.000 0.371 82 A N -2.919 119.836 122.820 -0.109 0.000 1.978 82 A HA 0.092 4.412 4.320 0.000 0.000 0.220 82 A C 1.727 179.276 177.584 -0.059 0.000 1.170 82 A CA 2.542 54.545 52.037 -0.057 0.000 0.636 82 A CB -0.726 18.192 19.000 -0.136 0.000 0.810 82 A HN 1.228 nan 8.150 nan 0.000 0.448 83 Y N 0.989 121.272 120.300 -0.028 0.000 2.574 83 Y HA -0.072 4.478 4.550 0.000 0.000 0.294 83 Y C 2.686 178.550 175.900 -0.060 0.000 1.142 83 Y CA 0.336 58.422 58.100 -0.023 0.000 1.314 83 Y CB -0.921 37.523 38.460 -0.027 0.000 0.991 83 Y HN 0.285 nan 8.280 nan 0.000 0.555 84 S N -0.726 114.913 115.700 -0.102 0.000 2.374 84 S HA -0.205 4.265 4.470 0.000 0.000 0.227 84 S C 1.390 175.892 174.600 -0.162 0.000 1.037 84 S CA 1.720 59.792 58.200 -0.213 0.000 1.024 84 S CB -0.352 62.628 63.200 -0.366 0.000 0.861 84 S HN 0.620 nan 8.310 nan 0.000 0.456 85 H N 0.267 119.461 119.070 0.207 0.000 2.553 85 H HA 0.205 4.761 4.556 0.000 0.000 0.265 85 H C 1.983 177.533 175.328 0.369 0.000 0.964 85 H CA 1.440 57.621 56.048 0.222 0.000 1.156 85 H CB -0.219 29.676 29.762 0.221 0.000 1.411 85 H HN 0.620 nan 8.280 nan 0.000 0.558 86 T N -3.372 111.443 114.554 0.435 0.000 2.958 86 T HA 0.106 4.456 4.350 0.000 0.000 0.256 86 T C 0.940 175.776 174.700 0.228 0.000 0.983 86 T CA -0.202 62.128 62.100 0.384 0.000 0.924 86 T CB 0.066 69.095 68.868 0.269 0.000 1.136 86 T HN 0.049 nan 8.240 nan 0.000 0.506 87 S N 1.634 117.454 115.700 0.199 0.000 2.543 87 S HA 0.435 4.905 4.470 0.000 0.000 0.299 87 S C 1.195 175.668 174.600 -0.211 0.000 1.125 87 S CA -0.598 57.579 58.200 -0.038 0.000 1.098 87 S CB 0.138 63.311 63.200 -0.044 0.000 1.063 87 S HN 0.238 nan 8.310 nan 0.000 0.493 88 V N 5.143 124.781 119.914 -0.460 0.000 2.427 88 V HA -0.138 3.982 4.120 0.000 0.000 0.248 88 V C 2.779 178.742 176.094 -0.218 0.000 1.051 88 V CA 2.160 64.168 62.300 -0.488 0.000 1.048 88 V CB -1.159 30.370 31.823 -0.491 0.000 0.666 88 V HN 0.890 nan 8.190 nan 0.000 0.456 89 A N -0.212 122.501 122.820 -0.178 0.000 1.940 89 A HA -0.188 4.132 4.320 0.000 0.000 0.219 89 A C 2.183 179.705 177.584 -0.104 0.000 1.176 89 A CA 1.896 53.857 52.037 -0.126 0.000 0.631 89 A CB -0.516 18.404 19.000 -0.135 0.000 0.814 89 A HN 0.523 nan 8.150 nan 0.000 0.446 90 I N -0.925 119.577 120.570 -0.113 0.000 2.500 90 I HA -0.158 4.012 4.170 0.000 0.000 0.252 90 I C 2.334 178.435 176.117 -0.028 0.000 1.142 90 I CA 0.737 61.989 61.300 -0.079 0.000 1.451 90 I CB -0.103 37.854 38.000 -0.070 0.000 1.093 90 I HN 0.428 nan 8.210 nan 0.000 0.430 91 L N 0.800 122.012 121.223 -0.018 0.000 2.017 91 L HA -0.231 4.109 4.340 0.000 0.000 0.208 91 L C 1.819 178.698 176.870 0.014 0.000 1.073 91 L CA 2.084 56.936 54.840 0.020 0.000 0.745 91 L CB -0.753 41.336 42.059 0.050 0.000 0.894 91 L HN 0.140 nan 8.230 nan 0.000 0.432 92 D N -0.172 120.223 120.400 -0.008 0.000 2.219 92 D HA -0.059 4.581 4.640 0.000 0.000 0.205 92 D C 2.190 178.516 176.300 0.043 0.000 0.970 92 D CA 1.277 55.283 54.000 0.010 0.000 0.851 92 D CB -0.074 40.723 40.800 -0.006 0.000 0.943 92 D HN 0.528 nan 8.370 nan 0.000 0.488 93 A N 0.546 123.394 122.820 0.048 0.000 1.873 93 A HA -0.088 4.232 4.320 0.000 0.000 0.215 93 A C 2.299 179.941 177.584 0.096 0.000 1.186 93 A CA 0.759 52.865 52.037 0.115 0.000 0.616 93 A CB -0.753 18.249 19.000 0.004 0.000 0.823 93 A HN 0.204 nan 8.150 nan 0.000 0.442 94 L N -0.310 120.942 121.223 0.049 0.000 2.131 94 L HA -0.209 4.131 4.340 0.000 0.000 0.210 94 L C 2.087 178.984 176.870 0.045 0.000 1.092 94 L CA 1.462 56.329 54.840 0.044 0.000 0.759 94 L CB -0.621 41.456 42.059 0.030 0.000 0.903 94 L HN 0.489 nan 8.230 nan 0.000 0.435 95 N N -1.004 117.722 118.700 0.043 0.000 2.459 95 N HA -0.133 4.607 4.740 0.000 0.000 0.181 95 N C 1.627 177.156 175.510 0.031 0.000 1.046 95 N CA 1.246 54.317 53.050 0.035 0.000 0.904 95 N CB 0.106 38.612 38.487 0.031 0.000 0.964 95 N HN 0.445 nan 8.380 nan 0.000 0.444 96 T N -2.652 111.925 114.554 0.039 0.000 3.067 96 T HA 0.033 4.383 4.350 0.000 0.000 0.261 96 T C 1.201 175.917 174.700 0.027 0.000 1.110 96 T CA 0.200 62.313 62.100 0.022 0.000 1.113 96 T CB -0.419 68.450 68.868 0.001 0.000 0.917 96 T HN 0.111 nan 8.240 nan 0.000 0.499 97 C N 3.732 123.057 119.300 0.041 0.000 3.093 97 C HA 0.234 4.694 4.460 0.000 0.000 0.515 97 C C 0.445 175.453 174.990 0.030 0.000 1.253 97 C CA -1.637 57.405 59.018 0.040 0.000 1.476 97 C CB -2.339 25.429 27.740 0.047 0.000 1.873 97 C HN 0.504 nan 8.230 nan 0.000 0.632 98 D N 1.184 121.598 120.400 0.023 0.000 2.586 98 D HA 0.151 4.791 4.640 0.000 0.000 0.234 98 D C 1.325 177.637 176.300 0.020 0.000 1.132 98 D CA 1.812 55.824 54.000 0.019 0.000 0.860 98 D CB 0.552 41.360 40.800 0.014 0.000 1.159 98 D HN 0.728 nan 8.370 nan 0.000 0.490 99 G N 1.857 110.668 108.800 0.019 0.000 2.168 99 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 99 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 99 G C 0.149 175.061 174.900 0.020 0.000 0.977 99 G CA 0.159 45.270 45.100 0.018 0.000 0.659 99 G HN 0.471 nan 8.290 nan 0.000 0.533 100 L N 2.150 123.387 121.223 0.024 0.000 2.289 100 L HA 0.686 5.027 4.340 0.000 0.000 0.285 100 L C -1.870 175.014 176.870 0.023 0.000 1.049 100 L CA -2.395 52.462 54.840 0.027 0.000 0.804 100 L CB 0.924 43.004 42.059 0.035 0.000 1.195 100 L HN -0.077 nan 8.230 nan 0.000 0.428 101 P HA 0.174 nan 4.420 nan 0.000 0.276 101 P C -1.246 176.062 177.300 0.014 0.000 1.243 101 P CA -0.060 63.050 63.100 0.015 0.000 0.768 101 P CB 1.062 32.769 31.700 0.012 0.000 0.856 102 V N 4.572 124.492 119.914 0.010 0.000 2.604 102 V HA 0.407 4.527 4.120 0.000 0.000 0.305 102 V C 0.020 176.112 176.094 -0.003 0.000 1.043 102 V CA -0.707 61.596 62.300 0.004 0.000 0.888 102 V CB 2.481 34.307 31.823 0.006 0.000 0.995 102 V HN 0.243 nan 8.190 nan 0.000 0.429 103 V N 3.485 123.390 119.914 -0.015 0.000 2.588 103 V HA 0.447 4.567 4.120 0.000 0.000 0.304 103 V C -0.235 175.820 176.094 -0.065 0.000 1.042 103 V CA -0.663 61.622 62.300 -0.025 0.000 0.877 103 V CB 1.939 33.754 31.823 -0.014 0.000 0.996 103 V HN 0.961 nan 8.190 nan 0.000 0.425 104 E N 3.434 123.591 120.200 -0.071 0.000 2.174 104 E HA 0.594 4.944 4.350 0.000 0.000 0.282 104 E C -1.504 174.966 176.600 -0.217 0.000 0.992 104 E CA -0.386 55.928 56.400 -0.145 0.000 0.803 104 E CB 1.713 31.368 29.700 -0.076 0.000 1.090 104 E HN 0.494 nan 8.360 nan 0.000 0.396 105 V N 5.612 125.294 119.914 -0.388 0.000 2.448 105 V HA 0.302 4.422 4.120 0.000 0.000 0.295 105 V C -0.541 175.189 176.094 -0.607 0.000 1.025 105 V CA -0.795 61.245 62.300 -0.433 0.000 0.859 105 V CB 1.534 33.005 31.823 -0.586 0.000 0.988 105 V HN 0.696 nan 8.190 nan 0.000 0.431 106 H N 4.546 123.546 119.070 -0.117 0.000 2.489 106 H HA 0.481 5.038 4.556 0.000 0.000 0.343 106 H C 0.765 176.073 175.328 -0.034 0.000 1.086 106 H CA -0.541 55.466 56.048 -0.068 0.000 1.198 106 H CB 2.640 32.376 29.762 -0.043 0.000 1.490 106 H HN 0.495 nan 8.280 nan 0.000 0.504 107 I N 1.260 121.896 120.570 0.110 0.000 2.202 107 I HA -0.195 3.975 4.170 0.000 0.000 0.242 107 I C 1.410 177.590 176.117 0.104 0.000 1.091 107 I CA 1.073 62.441 61.300 0.112 0.000 1.368 107 I CB 0.101 38.188 38.000 0.145 0.000 1.058 107 I HN 0.412 nan 8.210 nan 0.000 0.410 108 S N 0.627 116.391 115.700 0.108 0.000 2.687 108 S HA 0.193 4.663 4.470 0.000 0.000 0.283 108 S C 0.068 174.691 174.600 0.038 0.000 1.170 108 S CA -0.749 57.495 58.200 0.074 0.000 1.008 108 S CB 1.412 64.656 63.200 0.074 0.000 1.026 108 S HN 0.178 nan 8.310 nan 0.000 0.541 109 N N 1.596 120.302 118.700 0.010 0.000 2.555 109 N HA 0.138 4.878 4.740 0.000 0.000 0.244 109 N C 1.196 176.634 175.510 -0.120 0.000 1.114 109 N CA -0.726 52.309 53.050 -0.024 0.000 0.963 109 N CB -0.398 38.099 38.487 0.018 0.000 1.276 109 N HN 0.760 nan 8.380 nan 0.000 0.510 110 I N 0.133 120.542 120.570 -0.269 0.000 2.530 110 I HA -0.195 3.975 4.170 0.000 0.000 0.257 110 I C 0.856 176.750 176.117 -0.371 0.000 1.179 110 I CA 1.155 62.244 61.300 -0.351 0.000 1.440 110 I CB -0.288 37.416 38.000 -0.495 0.000 1.087 110 I HN 0.344 nan 8.210 nan 0.000 0.440 111 H N 1.478 120.464 119.070 -0.139 0.000 2.547 111 H HA 0.070 4.626 4.556 0.000 0.000 0.272 111 H C 1.362 176.542 175.328 -0.245 0.000 0.989 111 H CA 0.789 56.630 56.048 -0.345 0.000 1.214 111 H CB -0.060 29.514 29.762 -0.314 0.000 1.389 111 H HN 0.662 nan 8.280 nan 0.000 0.577 112 Q N 0.456 120.238 119.800 -0.030 0.000 2.360 112 Q HA 0.126 4.466 4.340 0.000 0.000 0.202 112 Q C 0.723 176.741 176.000 0.029 0.000 0.915 112 Q CA 0.001 55.809 55.803 0.008 0.000 0.943 112 Q CB 0.935 29.674 28.738 0.001 0.000 1.064 112 Q HN 0.371 nan 8.270 nan 0.000 0.511 113 R N 0.604 121.122 120.500 0.029 0.000 2.751 113 R HA 0.273 4.613 4.340 0.000 0.000 0.217 113 R C -0.221 176.020 176.300 -0.097 0.000 1.436 113 R CA -0.824 55.246 56.100 -0.051 0.000 1.006 113 R CB 0.368 30.588 30.300 -0.134 0.000 2.065 113 R HN -0.011 nan 8.270 nan 0.000 0.525 114 E N 1.622 121.616 120.200 -0.343 0.000 2.437 114 E HA -0.038 4.312 4.350 0.000 0.000 0.263 114 E C -1.825 174.264 176.600 -0.852 0.000 1.030 114 E CA -0.755 55.322 56.400 -0.539 0.000 0.934 114 E CB 0.190 29.405 29.700 -0.808 0.000 0.943 114 E HN 0.261 nan 8.360 nan 0.000 0.444 115 P HA -0.203 nan 4.420 nan 0.000 0.217 115 P C 0.718 177.645 177.300 -0.622 0.000 1.148 115 P CA 1.166 63.689 63.100 -0.961 0.000 0.828 115 P CB -0.036 31.431 31.700 -0.388 0.000 0.783 116 F N -1.183 118.560 119.950 -0.344 0.000 2.502 116 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 116 F C 1.644 177.231 175.800 -0.355 0.000 1.111 116 F CA 0.458 58.316 58.000 -0.237 0.000 1.445 116 F CB -1.158 37.751 39.000 -0.153 0.000 1.081 116 F HN -0.248 nan 8.300 nan 0.000 0.558 117 R N -0.189 119.805 120.500 -0.844 0.000 2.310 117 R HA 0.084 4.424 4.340 0.000 0.000 0.202 117 R C 1.227 177.324 176.300 -0.337 0.000 0.933 117 R CA 0.417 55.968 56.100 -0.915 0.000 1.054 117 R CB -0.677 29.129 30.300 -0.824 0.000 0.985 117 R HN 0.554 nan 8.270 nan 0.000 0.489 118 H N -1.167 117.761 119.070 -0.237 0.000 2.502 118 H HA -0.005 4.551 4.556 0.000 0.000 0.283 118 H C 0.606 175.970 175.328 0.061 0.000 1.015 118 H CA 0.250 56.265 56.048 -0.055 0.000 1.298 118 H CB 0.286 30.064 29.762 0.026 0.000 1.411 118 H HN 0.129 nan 8.280 nan 0.000 0.556 119 H N 0.460 119.583 119.070 0.088 0.000 2.472 119 H HA 0.324 4.881 4.556 0.000 0.000 0.338 119 H C -1.008 174.390 175.328 0.116 0.000 1.133 119 H CA -0.340 55.740 56.048 0.053 0.000 1.216 119 H CB 1.995 31.736 29.762 -0.036 0.000 1.497 119 H HN 0.037 nan 8.280 nan 0.000 0.500 120 S N 4.337 119.615 115.700 -0.705 0.000 2.672 120 S HA 0.180 4.650 4.470 0.000 0.000 0.291 120 S C -0.044 174.196 174.600 -0.600 0.000 1.145 120 S CA -0.638 57.299 58.200 -0.438 0.000 1.013 120 S CB 0.451 63.579 63.200 -0.119 0.000 1.017 120 S HN 0.582 nan 8.310 nan 0.000 0.487 121 Y N 3.261 123.394 120.300 -0.278 0.000 2.256 121 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 121 Y C 2.347 178.229 175.900 -0.030 0.000 1.155 121 Y CA 1.373 59.440 58.100 -0.055 0.000 1.203 121 Y CB -0.306 38.191 38.460 0.062 0.000 0.980 121 Y HN 0.593 nan 8.280 nan 0.000 0.530 122 V N -1.539 118.438 119.914 0.105 0.000 2.667 122 V HA -0.222 3.899 4.120 0.000 0.000 0.252 122 V C 2.159 178.280 176.094 0.046 0.000 1.065 122 V CA 1.776 64.118 62.300 0.071 0.000 1.083 122 V CB -0.639 31.210 31.823 0.044 0.000 0.692 122 V HN 0.318 nan 8.190 nan 0.000 0.468 123 S N 0.570 116.282 115.700 0.021 0.000 2.419 123 S HA -0.252 4.218 4.470 0.000 0.000 0.235 123 S C 1.882 176.503 174.600 0.036 0.000 1.019 123 S CA 1.674 59.889 58.200 0.025 0.000 0.982 123 S CB -0.294 62.910 63.200 0.007 0.000 0.789 123 S HN 0.894 nan 8.310 nan 0.000 0.490 124 Q N 0.213 120.043 119.800 0.051 0.000 2.444 124 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 124 Q C 1.754 177.789 176.000 0.059 0.000 0.948 124 Q CA 0.579 56.422 55.803 0.065 0.000 0.946 124 Q CB -0.019 28.777 28.738 0.097 0.000 1.027 124 Q HN 0.242 nan 8.270 nan 0.000 0.513 125 R N 1.060 121.592 120.500 0.054 0.000 2.257 125 R HA 0.319 4.659 4.340 0.000 0.000 0.195 125 R C 0.180 176.499 176.300 0.031 0.000 0.921 125 R CA 0.779 56.904 56.100 0.043 0.000 1.069 125 R CB -0.046 30.280 30.300 0.044 0.000 1.115 125 R HN 0.208 nan 8.270 nan 0.000 0.571 126 A N 1.209 124.046 122.820 0.028 0.000 2.498 126 A HA 0.078 4.398 4.320 0.000 0.000 0.239 126 A C 0.188 177.783 177.584 0.018 0.000 1.068 126 A CA 0.226 52.274 52.037 0.018 0.000 0.766 126 A CB 0.159 19.166 19.000 0.012 0.000 1.003 126 A HN 0.475 nan 8.150 nan 0.000 0.497 127 D N 1.588 121.996 120.400 0.013 0.000 2.097 127 D HA 0.016 4.656 4.640 0.000 0.000 0.197 127 D C 1.011 177.319 176.300 0.012 0.000 0.984 127 D CA 1.927 55.934 54.000 0.012 0.000 0.826 127 D CB 0.093 40.899 40.800 0.009 0.000 0.973 127 D HN 0.667 nan 8.370 nan 0.000 0.460 128 G N -0.417 108.389 108.800 0.011 0.000 2.605 128 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 128 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 128 G C -1.361 173.550 174.900 0.019 0.000 1.304 128 G CA -0.379 44.730 45.100 0.015 0.000 0.941 128 G HN -0.028 nan 8.290 nan 0.000 0.475 129 V N 0.357 120.292 119.914 0.035 0.000 2.569 129 V HA 0.515 4.635 4.120 0.000 0.000 0.301 129 V C -0.621 175.518 176.094 0.076 0.000 1.044 129 V CA -0.692 61.642 62.300 0.056 0.000 0.874 129 V CB 1.665 33.542 31.823 0.090 0.000 1.002 129 V HN 0.602 nan 8.190 nan 0.000 0.424 130 V N 3.688 123.645 119.914 0.072 0.000 2.409 130 V HA 0.904 5.024 4.120 0.000 0.000 0.291 130 V C 0.192 176.356 176.094 0.117 0.000 1.020 130 V CA -0.314 62.047 62.300 0.101 0.000 0.848 130 V CB 1.634 33.521 31.823 0.108 0.000 0.990 130 V HN 1.048 nan 8.190 nan 0.000 0.430 131 A N 3.128 126.035 122.820 0.146 0.000 2.414 131 A HA 0.795 5.115 4.320 0.000 0.000 0.306 131 A C 0.821 178.475 177.584 0.116 0.000 1.054 131 A CA -0.032 52.095 52.037 0.150 0.000 0.724 131 A CB 1.568 20.648 19.000 0.133 0.000 1.267 131 A HN 2.027 nan 8.150 nan 0.000 0.418 132 G N -0.124 108.734 108.800 0.097 0.000 2.168 132 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 0.625 175.575 174.900 0.083 0.000 0.997 132 G CA 0.567 45.715 45.100 0.079 0.000 0.708 132 G HN 1.278 nan 8.290 nan 0.000 0.520 133 C N 0.940 120.295 119.300 0.091 0.000 2.614 133 C HA 0.622 5.082 4.460 0.000 0.000 0.299 133 C C 2.021 177.028 174.990 0.029 0.000 1.293 133 C CA 0.127 59.196 59.018 0.084 0.000 1.713 133 C CB -1.413 26.416 27.740 0.149 0.000 1.890 133 C HN 1.913 nan 8.230 nan 0.000 0.602 134 G N 1.489 110.318 108.800 0.048 0.000 2.601 134 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 134 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 134 G C 0.750 175.694 174.900 0.072 0.000 1.289 134 G CA 0.461 45.594 45.100 0.054 0.000 0.920 134 G HN 0.912 nan 8.290 nan 0.000 0.571 135 V N -2.041 117.919 119.914 0.077 0.000 2.626 135 V HA -0.088 4.032 4.120 0.000 0.000 0.252 135 V C 2.639 178.772 176.094 0.065 0.000 1.067 135 V CA 2.876 65.258 62.300 0.136 0.000 1.081 135 V CB -0.883 30.963 31.823 0.039 0.000 0.686 135 V HN 0.905 nan 8.190 nan 0.000 0.468 136 Q N 1.649 121.402 119.800 -0.078 0.000 2.217 136 Q HA -0.171 4.169 4.340 0.000 0.000 0.209 136 Q C 2.144 177.822 176.000 -0.537 0.000 0.988 136 Q CA 2.173 57.802 55.803 -0.290 0.000 0.878 136 Q CB -0.725 27.817 28.738 -0.327 0.000 0.909 136 Q HN 0.722 nan 8.270 nan 0.000 0.424 137 G N -0.851 107.761 108.800 -0.313 0.000 2.479 137 G HA2 -0.254 3.707 3.960 0.000 0.000 0.220 137 G HA3 -0.254 3.707 3.960 0.000 0.000 0.220 137 G C 0.691 175.519 174.900 -0.120 0.000 1.115 137 G CA 0.713 45.658 45.100 -0.258 0.000 0.757 137 G HN 0.416 nan 8.290 nan 0.000 0.560 138 Y N 0.311 120.541 120.300 -0.118 0.000 2.220 138 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 138 Y C 2.968 178.862 175.900 -0.010 0.000 1.129 138 Y CA 0.844 58.930 58.100 -0.022 0.000 1.161 138 Y CB -0.263 38.215 38.460 0.029 0.000 0.997 138 Y HN 0.059 nan 8.280 nan 0.000 0.522 139 V N -0.666 119.295 119.914 0.079 0.000 2.343 139 V HA -0.307 3.813 4.120 0.000 0.000 0.247 139 V C 2.050 178.246 176.094 0.170 0.000 1.051 139 V CA 1.590 63.929 62.300 0.065 0.000 1.036 139 V CB -0.842 30.968 31.823 -0.020 0.000 0.654 139 V HN 0.241 nan 8.190 nan 0.000 0.451 140 F N 1.675 121.667 119.950 0.069 0.000 2.095 140 F HA -0.098 4.429 4.527 0.000 0.000 0.298 140 F C 2.508 178.317 175.800 0.014 0.000 1.104 140 F CA 1.196 59.218 58.000 0.035 0.000 1.232 140 F CB -1.819 37.196 39.000 0.025 0.000 0.987 140 F HN 0.211 nan 8.300 nan 0.000 0.475 141 G N 0.234 109.148 108.800 0.190 0.000 2.491 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 141 G C 1.937 176.884 174.900 0.077 0.000 1.180 141 G CA 1.555 46.706 45.100 0.086 0.000 0.774 141 G HN 0.278 nan 8.290 nan 0.000 0.562 142 V N 1.223 121.198 119.914 0.101 0.000 2.295 142 V HA -0.182 3.938 4.120 0.000 0.000 0.246 142 V C 2.811 178.910 176.094 0.007 0.000 1.049 142 V CA 2.222 64.563 62.300 0.069 0.000 1.024 142 V CB -0.503 31.382 31.823 0.103 0.000 0.648 142 V HN 0.456 nan 8.190 nan 0.000 0.447 143 E N 0.110 120.336 120.200 0.045 0.000 2.160 143 E HA -0.273 4.077 4.350 0.000 0.000 0.195 143 E C 2.332 178.886 176.600 -0.077 0.000 0.991 143 E CA 1.161 57.533 56.400 -0.046 0.000 0.810 143 E CB -0.305 29.442 29.700 0.080 0.000 0.742 143 E HN 0.341 nan 8.360 nan 0.000 0.466 144 R N 1.171 121.666 120.500 -0.010 0.000 2.090 144 R HA -0.043 4.297 4.340 0.000 0.000 0.228 144 R C 2.209 178.490 176.300 -0.031 0.000 1.110 144 R CA 0.715 56.804 56.100 -0.018 0.000 0.973 144 R CB -0.485 29.819 30.300 0.007 0.000 0.869 144 R HN 0.111 nan 8.270 nan 0.000 0.440 145 I N 0.576 121.130 120.570 -0.025 0.000 2.226 145 I HA -0.183 3.987 4.170 0.000 0.000 0.245 145 I C 2.138 178.223 176.117 -0.052 0.000 1.100 145 I CA 1.554 62.840 61.300 -0.022 0.000 1.374 145 I CB -1.447 36.551 38.000 -0.002 0.000 1.057 145 I HN 0.211 nan 8.210 nan 0.000 0.413 146 A N 0.884 123.633 122.820 -0.119 0.000 1.902 146 A HA -0.133 4.187 4.320 0.000 0.000 0.217 146 A C 2.568 180.090 177.584 -0.104 0.000 1.181 146 A CA 2.072 54.006 52.037 -0.172 0.000 0.623 146 A CB -0.723 17.976 19.000 -0.503 0.000 0.818 146 A HN 0.421 nan 8.150 nan 0.000 0.443 147 A N -0.492 122.273 122.820 -0.092 0.000 1.898 147 A HA 0.056 4.376 4.320 0.000 0.000 0.216 147 A C 2.145 179.716 177.584 -0.021 0.000 1.181 147 A CA 1.347 53.359 52.037 -0.042 0.000 0.620 147 A CB -0.517 18.464 19.000 -0.033 0.000 0.819 147 A HN 0.455 nan 8.150 nan 0.000 0.442 148 L N -0.915 120.296 121.223 -0.021 0.000 2.156 148 L HA -0.125 4.215 4.340 0.000 0.000 0.208 148 L C 2.997 179.865 176.870 -0.003 0.000 1.095 148 L CA 0.881 55.717 54.840 -0.008 0.000 0.770 148 L CB -0.424 41.633 42.059 -0.005 0.000 0.914 148 L HN 0.443 nan 8.230 nan 0.000 0.439 149 A N -0.176 122.640 122.820 -0.007 0.000 1.929 149 A HA 0.135 4.455 4.320 0.000 0.000 0.216 149 A C 1.387 178.974 177.584 0.005 0.000 1.176 149 A CA 1.210 53.248 52.037 0.002 0.000 0.628 149 A CB -0.640 18.361 19.000 0.002 0.000 0.816 149 A HN 0.375 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.802 108.800 0.003 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 45.108 45.100 0.013 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925