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 3khn_1_A DATA FIRST_RESID 7 DATA SEQUENCE RLQRELIEAQ RQTYNEXRTY FTVNGVEGVI GAVFDEGVIT LRVPSEVLFA DATA SEQUENCE PGAVELAPGA DRVLATLKDL FIRRREQNIN IKGFTDDVQP SANARFKDNW DATA SEQUENCE EVSALRSVNV LRYFLGAGIE PARLTATGLG ELDPLFPNTS DENRARNRRV DATA SEQUENCE EFVLERXXXX EGHHHH 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.307 176.300 0.011 0.000 0.893 7 R CA 0.000 56.106 56.100 0.009 0.000 0.921 7 R CB 0.000 30.305 30.300 0.008 0.000 0.687 8 L N 2.181 123.410 121.223 0.010 0.000 2.127 8 L HA -0.092 4.245 4.340 -0.004 0.000 0.211 8 L C 2.373 179.250 176.870 0.013 0.000 1.089 8 L CA 1.454 56.301 54.840 0.010 0.000 0.757 8 L CB -0.491 41.572 42.059 0.007 0.000 0.899 8 L HN 0.318 nan 8.230 nan 0.000 0.434 9 Q N 0.408 120.215 119.800 0.012 0.000 2.083 9 Q HA -0.177 4.160 4.340 -0.004 0.000 0.198 9 Q C 2.308 178.321 176.000 0.022 0.000 0.969 9 Q CA 1.333 57.143 55.803 0.013 0.000 0.838 9 Q CB -0.031 28.712 28.738 0.008 0.000 0.900 9 Q HN 0.407 nan 8.270 nan 0.000 0.436 10 R N 0.379 120.892 120.500 0.022 0.000 2.092 10 R HA -0.100 4.238 4.340 -0.004 0.000 0.231 10 R C 1.887 178.208 176.300 0.034 0.000 1.119 10 R CA 1.179 57.297 56.100 0.029 0.000 0.970 10 R CB 0.132 30.445 30.300 0.022 0.000 0.864 10 R HN 0.280 nan 8.270 nan 0.000 0.440 11 E N 0.581 120.797 120.200 0.027 0.000 2.077 11 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 11 E C 2.052 178.674 176.600 0.038 0.000 0.989 11 E CA 1.212 57.628 56.400 0.028 0.000 0.800 11 E CB -0.137 29.576 29.700 0.020 0.000 0.746 11 E HN 0.306 nan 8.360 nan 0.000 0.452 12 L N 0.818 122.062 121.223 0.036 0.000 2.012 12 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 12 L C 2.272 179.188 176.870 0.077 0.000 1.073 12 L CA 1.302 56.167 54.840 0.042 0.000 0.748 12 L CB -0.104 41.970 42.059 0.024 0.000 0.891 12 L HN 0.113 nan 8.230 nan 0.000 0.431 13 I N -0.136 120.488 120.570 0.090 0.000 2.252 13 I HA -0.278 3.889 4.170 -0.004 0.000 0.245 13 I C 2.509 178.734 176.117 0.180 0.000 1.102 13 I CA 1.432 62.835 61.300 0.172 0.000 1.385 13 I CB -0.144 37.946 38.000 0.150 0.000 1.064 13 I HN 0.365 nan 8.210 nan 0.000 0.414 14 E N 1.192 121.450 120.200 0.096 0.000 2.058 14 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 14 E C 2.095 178.737 176.600 0.070 0.000 0.997 14 E CA 1.877 58.314 56.400 0.061 0.000 0.801 14 E CB -0.252 29.470 29.700 0.036 0.000 0.746 14 E HN 0.433 nan 8.360 nan 0.000 0.450 15 A N 0.390 123.255 122.820 0.076 0.000 1.877 15 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 15 A C 2.186 179.838 177.584 0.114 0.000 1.186 15 A CA 1.620 53.700 52.037 0.073 0.000 0.620 15 A CB -0.631 18.402 19.000 0.055 0.000 0.822 15 A HN 0.259 nan 8.150 nan 0.000 0.443 16 Q N -0.521 119.378 119.800 0.166 0.000 2.135 16 Q HA -0.201 4.136 4.340 -0.004 0.000 0.204 16 Q C 2.191 178.433 176.000 0.403 0.000 0.981 16 Q CA 1.745 57.713 55.803 0.276 0.000 0.856 16 Q CB -0.476 28.423 28.738 0.268 0.000 0.902 16 Q HN 0.780 nan 8.270 nan 0.000 0.425 17 R N 0.674 121.329 120.500 0.259 0.000 2.073 17 R HA -0.158 4.179 4.340 -0.004 0.000 0.234 17 R C 2.113 178.457 176.300 0.072 0.000 1.134 17 R CA 1.582 57.672 56.100 -0.017 0.000 0.952 17 R CB 0.038 30.245 30.300 -0.155 0.000 0.850 17 R HN 0.351 nan 8.270 nan 0.000 0.433 18 Q N -0.654 119.186 119.800 0.068 0.000 2.079 18 Q HA -0.106 4.232 4.340 -0.004 0.000 0.200 18 Q C 2.053 178.090 176.000 0.062 0.000 0.974 18 Q CA 1.957 57.788 55.803 0.046 0.000 0.840 18 Q CB -0.110 28.644 28.738 0.027 0.000 0.898 18 Q HN 0.379 nan 8.270 nan 0.000 0.430 19 T N 0.745 115.359 114.554 0.100 0.000 2.746 19 T HA -0.204 4.143 4.350 -0.004 0.000 0.267 19 T C 1.514 176.281 174.700 0.111 0.000 1.039 19 T CA 1.382 63.533 62.100 0.086 0.000 1.142 19 T CB -0.500 68.433 68.868 0.108 0.000 0.866 19 T HN 0.341 nan 8.240 nan 0.000 0.444 20 Y N 3.078 123.437 120.300 0.098 0.000 2.081 20 Y HA -0.251 4.297 4.550 -0.004 0.000 0.280 20 Y C 2.233 178.156 175.900 0.040 0.000 1.163 20 Y CA 1.579 59.757 58.100 0.130 0.000 1.135 20 Y CB -0.589 38.025 38.460 0.257 0.000 0.970 20 Y HN 0.131 nan 8.280 nan 0.000 0.498 21 N N 0.765 119.444 118.700 -0.035 0.000 2.149 21 N HA -0.138 4.600 4.740 -0.004 0.000 0.188 21 N C 0.609 176.021 175.510 -0.165 0.000 1.019 21 N CA 1.332 54.295 53.050 -0.145 0.000 0.857 21 N CB -0.436 38.026 38.487 -0.041 0.000 0.997 21 N HN 0.563 nan 8.380 nan 0.000 0.426 25 T N 1.165 115.627 114.554 -0.154 0.000 2.708 25 T HA -0.195 4.153 4.350 -0.004 0.000 0.266 25 T C 1.356 176.011 174.700 -0.074 0.000 1.037 25 T CA 1.906 63.956 62.100 -0.084 0.000 1.146 25 T CB -0.358 68.470 68.868 -0.066 0.000 0.865 25 T HN 0.231 nan 8.240 nan 0.000 0.435 26 Y N 1.398 121.535 120.300 -0.272 0.000 2.114 26 Y HA -0.224 4.323 4.550 -0.004 0.000 0.282 26 Y C 1.812 177.614 175.900 -0.163 0.000 1.165 26 Y CA 1.379 59.318 58.100 -0.269 0.000 1.148 26 Y CB -0.586 37.642 38.460 -0.387 0.000 0.972 26 Y HN 0.168 nan 8.280 nan 0.000 0.504 27 F N -0.254 119.638 119.950 -0.096 0.000 2.146 27 F HA -0.165 4.359 4.527 -0.004 0.000 0.298 27 F C 2.509 178.207 175.800 -0.170 0.000 1.096 27 F CA 1.629 59.519 58.000 -0.184 0.000 1.275 27 F CB -1.569 37.389 39.000 -0.070 0.000 1.008 27 F HN -0.041 nan 8.300 nan 0.000 0.480 28 T N -0.117 114.474 114.554 0.062 0.000 2.595 28 T HA -0.190 4.157 4.350 -0.004 0.000 0.264 28 T C 2.282 176.956 174.700 -0.043 0.000 1.058 28 T CA 1.719 63.823 62.100 0.008 0.000 1.166 28 T CB -0.913 67.955 68.868 0.001 0.000 0.863 28 T HN 0.143 nan 8.240 nan 0.000 0.415 29 V N 2.371 122.243 119.914 -0.070 0.000 2.594 29 V HA -0.098 4.020 4.120 -0.004 0.000 0.253 29 V C 1.554 177.584 176.094 -0.106 0.000 1.069 29 V CA 1.526 63.781 62.300 -0.075 0.000 1.082 29 V CB -0.536 31.250 31.823 -0.063 0.000 0.680 29 V HN 0.453 nan 8.190 nan 0.000 0.469 30 N N 0.280 118.876 118.700 -0.175 0.000 2.314 30 N HA 0.131 4.868 4.740 -0.004 0.000 0.200 30 N C 1.287 176.717 175.510 -0.133 0.000 1.135 30 N CA 0.892 53.822 53.050 -0.201 0.000 0.835 30 N CB 0.555 38.801 38.487 -0.400 0.000 0.989 30 N HN 0.615 nan 8.380 nan 0.000 0.478 31 G N 0.799 109.546 108.800 -0.089 0.000 2.176 31 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.252 31 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.252 31 G C 0.639 175.502 174.900 -0.062 0.000 1.024 31 G CA 0.712 45.774 45.100 -0.063 0.000 0.755 31 G HN 0.369 nan 8.290 nan 0.000 0.507 32 V N -3.607 116.271 119.914 -0.060 0.000 3.346 32 V HA 0.474 4.591 4.120 -0.004 0.000 0.309 32 V C 1.606 177.650 176.094 -0.082 0.000 1.457 32 V CA 1.234 63.485 62.300 -0.080 0.000 1.069 32 V CB 0.568 32.326 31.823 -0.109 0.000 0.944 32 V HN 0.350 nan 8.190 nan 0.000 0.449 33 E N 2.313 122.500 120.200 -0.021 0.000 2.130 33 E HA -0.188 4.159 4.350 -0.004 0.000 0.196 33 E C 2.119 178.698 176.600 -0.035 0.000 0.998 33 E CA 1.984 58.382 56.400 -0.003 0.000 0.806 33 E CB -0.436 29.281 29.700 0.028 0.000 0.738 33 E HN 0.705 nan 8.360 nan 0.000 0.459 34 G N 0.221 108.998 108.800 -0.038 0.000 2.450 34 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.220 34 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.220 34 G C 1.452 176.322 174.900 -0.049 0.000 1.130 34 G CA 1.321 46.399 45.100 -0.037 0.000 0.760 34 G HN 0.344 nan 8.290 nan 0.000 0.557 35 V N -2.597 117.271 119.914 -0.076 0.000 3.528 35 V HA 0.512 4.630 4.120 -0.004 0.000 0.294 35 V C 0.468 176.490 176.094 -0.121 0.000 1.404 35 V CA -0.302 61.949 62.300 -0.082 0.000 1.065 35 V CB -0.073 31.701 31.823 -0.082 0.000 0.904 35 V HN 0.175 nan 8.190 nan 0.000 0.435 36 I N 2.042 122.495 120.570 -0.194 0.000 2.476 36 I HA 0.690 4.858 4.170 -0.004 0.000 0.281 36 I C 0.516 176.505 176.117 -0.213 0.000 1.040 36 I CA -0.508 60.608 61.300 -0.307 0.000 1.094 36 I CB 1.472 39.016 38.000 -0.761 0.000 1.219 36 I HN 0.162 nan 8.210 nan 0.000 0.450 37 G N 4.493 113.254 108.800 -0.065 0.000 2.356 37 G HA2 0.694 4.651 3.960 -0.004 0.000 0.298 37 G HA3 0.694 4.651 3.960 -0.004 0.000 0.298 37 G C -0.621 174.340 174.900 0.102 0.000 1.145 37 G CA -0.342 44.778 45.100 0.034 0.000 0.850 37 G HN 0.701 nan 8.290 nan 0.000 0.487 38 A N 2.052 124.992 122.820 0.200 0.000 2.335 38 A HA 0.706 5.023 4.320 -0.004 0.000 0.304 38 A C -0.652 177.214 177.584 0.469 0.000 1.118 38 A CA -0.465 51.781 52.037 0.349 0.000 0.757 38 A CB 1.671 20.928 19.000 0.430 0.000 1.188 38 A HN 0.825 nan 8.150 nan 0.000 0.460 39 V N 1.946 122.097 119.914 0.396 0.000 2.715 39 V HA 0.574 4.692 4.120 -0.004 0.000 0.310 39 V C -0.852 175.320 176.094 0.129 0.000 1.054 39 V CA -0.538 61.926 62.300 0.275 0.000 0.928 39 V CB 1.840 33.748 31.823 0.140 0.000 1.007 39 V HN 0.819 nan 8.190 nan 0.000 0.437 40 F N 2.906 122.669 119.950 -0.311 0.000 2.449 40 F HA 0.675 5.200 4.527 -0.004 0.000 0.342 40 F C -0.606 175.051 175.800 -0.237 0.000 1.127 40 F CA -0.259 57.441 58.000 -0.499 0.000 0.975 40 F CB 1.416 39.780 39.000 -1.059 0.000 1.146 40 F HN 0.563 nan 8.300 nan 0.000 0.444 41 D N 5.194 125.260 120.400 -0.556 0.000 2.476 41 D HA 0.219 4.856 4.640 -0.004 0.000 0.251 41 D C -0.770 175.258 176.300 -0.453 0.000 1.291 41 D CA 0.020 53.826 54.000 -0.325 0.000 0.939 41 D CB 0.655 41.360 40.800 -0.159 0.000 1.221 41 D HN 0.528 nan 8.370 nan 0.000 0.567 42 E N 2.720 122.738 120.200 -0.303 0.000 2.360 42 E HA -0.229 4.119 4.350 -0.004 0.000 0.238 42 E C 0.962 177.364 176.600 -0.330 0.000 1.186 42 E CA 1.320 57.617 56.400 -0.172 0.000 0.719 42 E CB -1.427 28.217 29.700 -0.093 0.000 1.236 42 E HN 1.039 nan 8.360 nan 0.000 0.386 43 G N -2.079 106.234 108.800 -0.811 0.000 2.199 43 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.254 43 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.254 43 G C 0.371 174.973 174.900 -0.497 0.000 0.982 43 G CA 0.142 44.911 45.100 -0.552 0.000 0.632 43 G HN 0.378 nan 8.290 nan 0.000 0.529 44 V N 2.068 121.665 119.914 -0.528 0.000 2.406 44 V HA 0.568 4.686 4.120 -0.004 0.000 0.272 44 V C 0.671 176.556 176.094 -0.348 0.000 1.043 44 V CA -0.368 61.742 62.300 -0.317 0.000 0.915 44 V CB 1.475 33.180 31.823 -0.197 0.000 0.988 44 V HN 0.309 nan 8.190 nan 0.000 0.466 45 I N 4.266 124.755 120.570 -0.134 0.000 2.339 45 I HA 0.359 4.526 4.170 -0.004 0.000 0.290 45 I C 0.175 176.362 176.117 0.116 0.000 0.994 45 I CA 0.009 61.333 61.300 0.040 0.000 1.191 45 I CB 1.636 39.779 38.000 0.239 0.000 1.343 45 I HN 0.525 nan 8.210 nan 0.000 0.458 46 T N 7.454 122.092 114.554 0.140 0.000 2.770 46 T HA 0.541 4.888 4.350 -0.004 0.000 0.283 46 T C -0.152 174.689 174.700 0.235 0.000 0.988 46 T CA -0.491 61.707 62.100 0.164 0.000 0.957 46 T CB 0.790 69.715 68.868 0.093 0.000 0.930 46 T HN 0.269 nan 8.240 nan 0.000 0.443 47 L N 4.026 125.421 121.223 0.287 0.000 2.295 47 L HA 0.600 4.938 4.340 -0.004 0.000 0.285 47 L C 0.513 177.546 176.870 0.272 0.000 1.035 47 L CA -0.838 54.165 54.840 0.271 0.000 0.806 47 L CB 1.065 43.297 42.059 0.289 0.000 1.214 47 L HN 0.370 nan 8.230 nan 0.000 0.426 48 R N 2.686 123.289 120.500 0.172 0.000 2.437 48 R HA 0.688 5.026 4.340 -0.004 0.000 0.310 48 R C -1.330 175.045 176.300 0.126 0.000 0.955 48 R CA -0.742 55.453 56.100 0.158 0.000 0.851 48 R CB 2.568 32.931 30.300 0.104 0.000 1.161 48 R HN 0.322 nan 8.270 nan 0.000 0.446 49 V N 4.483 124.500 119.914 0.171 0.000 2.487 49 V HA 0.314 4.432 4.120 -0.004 0.000 0.298 49 V C -2.298 173.863 176.094 0.112 0.000 1.028 49 V CA -2.485 59.891 62.300 0.126 0.000 0.860 49 V CB 2.078 34.025 31.823 0.207 0.000 0.991 49 V HN 0.618 nan 8.190 nan 0.000 0.427 50 P HA 0.103 nan 4.420 nan 0.000 0.264 50 P C 0.850 178.202 177.300 0.088 0.000 1.193 50 P CA 0.426 63.563 63.100 0.063 0.000 0.763 50 P CB 0.686 32.401 31.700 0.025 0.000 0.810 51 S N 2.693 118.473 115.700 0.134 0.000 2.419 51 S HA -0.214 4.253 4.470 -0.004 0.000 0.235 51 S C 1.577 176.282 174.600 0.175 0.000 1.019 51 S CA 1.539 59.877 58.200 0.229 0.000 0.982 51 S CB -0.578 62.765 63.200 0.239 0.000 0.789 51 S HN 0.693 nan 8.310 nan 0.000 0.490 52 E N 1.321 121.578 120.200 0.095 0.000 2.268 52 E HA -0.105 4.242 4.350 -0.004 0.000 0.195 52 E C 1.812 178.419 176.600 0.012 0.000 0.995 52 E CA 1.384 57.820 56.400 0.060 0.000 0.836 52 E CB -0.342 29.380 29.700 0.035 0.000 0.763 52 E HN 0.559 nan 8.360 nan 0.000 0.491 53 V N -1.548 118.355 119.914 -0.018 0.000 3.406 53 V HA 0.094 4.211 4.120 -0.004 0.000 0.263 53 V C 1.826 177.830 176.094 -0.149 0.000 1.172 53 V CA 0.423 62.683 62.300 -0.066 0.000 1.140 53 V CB -0.287 31.499 31.823 -0.062 0.000 0.784 53 V HN 0.235 nan 8.190 nan 0.000 0.467 54 L N -1.410 119.675 121.223 -0.230 0.000 2.425 54 L HA 0.452 4.789 4.340 -0.004 0.000 0.215 54 L C 0.194 176.548 176.870 -0.859 0.000 1.065 54 L CA 0.554 55.028 54.840 -0.610 0.000 0.842 54 L CB 0.238 41.798 42.059 -0.832 0.000 1.033 54 L HN 0.305 nan 8.230 nan 0.000 0.474 55 F N -0.396 119.553 119.950 -0.001 0.000 2.578 55 F HA 0.601 5.126 4.527 -0.004 0.000 0.311 55 F C 0.381 176.183 175.800 0.004 0.000 1.094 55 F CA -1.281 56.719 58.000 -0.001 0.000 0.923 55 F CB 1.044 40.039 39.000 -0.008 0.000 1.230 55 F HN -0.263 nan 8.300 nan 0.000 0.450 56 A N 2.776 125.707 122.820 0.185 0.000 2.466 56 A HA 0.514 4.832 4.320 -0.004 0.000 0.238 56 A C -2.488 175.173 177.584 0.127 0.000 1.074 56 A CA -1.224 50.885 52.037 0.120 0.000 0.774 56 A CB -0.532 18.525 19.000 0.095 0.000 1.015 56 A HN 0.470 nan 8.150 nan 0.000 0.498 57 P HA 0.232 nan 4.420 nan 0.000 0.261 57 P C 1.068 178.411 177.300 0.072 0.000 1.183 57 P CA 1.837 64.980 63.100 0.071 0.000 0.761 57 P CB 0.529 32.260 31.700 0.051 0.000 0.785 58 G N 2.039 110.873 108.800 0.057 0.000 2.267 58 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.257 58 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.257 58 G C 0.462 175.422 174.900 0.100 0.000 0.998 58 G CA 0.104 45.250 45.100 0.077 0.000 0.620 58 G HN 0.870 nan 8.290 nan 0.000 0.529 59 A N -0.165 122.707 122.820 0.086 0.000 2.302 59 A HA 0.777 5.094 4.320 -0.004 0.000 0.285 59 A C 1.546 179.076 177.584 -0.089 0.000 1.105 59 A CA 0.643 52.742 52.037 0.104 0.000 0.816 59 A CB 1.319 20.415 19.000 0.160 0.000 1.067 59 A HN 1.582 nan 8.150 nan 0.000 0.489 60 V N -1.610 118.234 119.914 -0.116 0.000 3.661 60 V HA 0.220 4.337 4.120 -0.004 0.000 0.271 60 V C 0.338 176.418 176.094 -0.023 0.000 1.315 60 V CA 0.191 62.286 62.300 -0.342 0.000 1.072 60 V CB -0.673 30.825 31.823 -0.542 0.000 0.830 60 V HN 0.694 nan 8.190 nan 0.000 0.443 61 E N 1.253 121.559 120.200 0.178 0.000 2.319 61 E HA 0.481 4.828 4.350 -0.004 0.000 0.268 61 E C -0.658 176.164 176.600 0.370 0.000 1.050 61 E CA -0.669 55.884 56.400 0.254 0.000 0.878 61 E CB 2.380 32.180 29.700 0.166 0.000 1.066 61 E HN 0.349 nan 8.360 nan 0.000 0.406 62 L N 1.382 122.739 121.223 0.223 0.000 2.426 62 L HA 0.187 4.524 4.340 -0.004 0.000 0.271 62 L C 0.483 177.346 176.870 -0.012 0.000 1.169 62 L CA -0.232 54.601 54.840 -0.011 0.000 0.836 62 L CB 0.546 42.554 42.059 -0.085 0.000 1.112 62 L HN 0.550 nan 8.230 nan 0.000 0.465 63 A N 4.154 126.915 122.820 -0.098 0.000 2.279 63 A HA 0.527 4.845 4.320 -0.004 0.000 0.303 63 A C -1.660 175.883 177.584 -0.068 0.000 1.108 63 A CA -1.431 50.578 52.037 -0.045 0.000 0.830 63 A CB 0.416 19.389 19.000 -0.045 0.000 1.106 63 A HN 0.609 nan 8.150 nan 0.000 0.493 64 P HA -0.181 nan 4.420 nan 0.000 0.218 64 P C 1.477 178.741 177.300 -0.061 0.000 1.154 64 P CA 2.157 65.234 63.100 -0.038 0.000 0.872 64 P CB 0.085 31.773 31.700 -0.020 0.000 0.790 65 G N -0.863 107.895 108.800 -0.069 0.000 2.679 65 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.212 65 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.212 65 G C 1.534 176.361 174.900 -0.121 0.000 1.137 65 G CA 0.607 45.659 45.100 -0.081 0.000 0.787 65 G HN 0.344 nan 8.290 nan 0.000 0.534 66 A N 1.442 124.163 122.820 -0.164 0.000 1.933 66 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 66 A C 1.961 179.393 177.584 -0.253 0.000 1.175 66 A CA 1.964 53.856 52.037 -0.241 0.000 0.628 66 A CB -0.382 18.423 19.000 -0.326 0.000 0.814 66 A HN 0.356 nan 8.150 nan 0.000 0.444 67 D N -1.030 119.250 120.400 -0.201 0.000 2.182 67 D HA -0.161 4.476 4.640 -0.004 0.000 0.201 67 D C 2.077 178.291 176.300 -0.143 0.000 0.986 67 D CA 1.321 55.210 54.000 -0.184 0.000 0.847 67 D CB -0.145 40.613 40.800 -0.071 0.000 0.942 67 D HN 0.511 nan 8.370 nan 0.000 0.467 68 R N 0.521 120.951 120.500 -0.116 0.000 2.083 68 R HA -0.149 4.189 4.340 -0.004 0.000 0.237 68 R C 1.778 178.012 176.300 -0.109 0.000 1.137 68 R CA 1.190 57.236 56.100 -0.091 0.000 0.951 68 R CB -0.219 30.032 30.300 -0.081 0.000 0.851 68 R HN 0.098 nan 8.270 nan 0.000 0.434 69 V N 1.178 121.007 119.914 -0.143 0.000 2.283 69 V HA -0.208 3.910 4.120 -0.004 0.000 0.243 69 V C 2.405 178.393 176.094 -0.177 0.000 1.039 69 V CA 1.603 63.810 62.300 -0.155 0.000 1.016 69 V CB -0.434 31.298 31.823 -0.151 0.000 0.650 69 V HN 0.320 nan 8.190 nan 0.000 0.449 70 L N 0.320 121.380 121.223 -0.272 0.000 2.083 70 L HA -0.141 4.196 4.340 -0.004 0.000 0.209 70 L C 2.755 179.531 176.870 -0.156 0.000 1.083 70 L CA 1.510 56.115 54.840 -0.393 0.000 0.752 70 L CB -0.852 40.514 42.059 -1.156 0.000 0.899 70 L HN 0.369 nan 8.230 nan 0.000 0.433 71 A N -0.324 122.451 122.820 -0.075 0.000 1.933 71 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 71 A C 2.367 179.989 177.584 0.062 0.000 1.175 71 A CA 2.331 54.417 52.037 0.081 0.000 0.628 71 A CB -0.847 18.186 19.000 0.055 0.000 0.814 71 A HN 0.385 nan 8.150 nan 0.000 0.444 72 T N 0.481 115.045 114.554 0.017 0.000 2.777 72 T HA -0.066 4.282 4.350 -0.004 0.000 0.266 72 T C 1.800 176.547 174.700 0.079 0.000 1.040 72 T CA 1.426 63.574 62.100 0.080 0.000 1.141 72 T CB -0.367 68.516 68.868 0.025 0.000 0.868 72 T HN 0.384 nan 8.240 nan 0.000 0.444 73 L N 0.878 122.036 121.223 -0.108 0.000 2.083 73 L HA -0.093 4.245 4.340 -0.004 0.000 0.209 73 L C 2.733 179.261 176.870 -0.570 0.000 1.083 73 L CA 1.318 55.838 54.840 -0.533 0.000 0.752 73 L CB -0.553 41.112 42.059 -0.656 0.000 0.899 73 L HN 0.240 nan 8.230 nan 0.000 0.433 74 K N 0.595 121.034 120.400 0.066 0.000 2.032 74 K HA -0.287 4.030 4.320 -0.004 0.000 0.209 74 K C 1.749 178.404 176.600 0.092 0.000 1.048 74 K CA 2.365 58.811 56.287 0.265 0.000 0.927 74 K CB -0.132 32.542 32.500 0.291 0.000 0.712 74 K HN 0.207 nan 8.250 nan 0.000 0.441 75 D N 0.233 120.658 120.400 0.040 0.000 2.117 75 D HA -0.174 4.463 4.640 -0.004 0.000 0.198 75 D C 2.026 178.275 176.300 -0.086 0.000 0.982 75 D CA 0.833 54.845 54.000 0.020 0.000 0.828 75 D CB -0.006 40.845 40.800 0.086 0.000 0.967 75 D HN 0.203 nan 8.370 nan 0.000 0.464 76 L N -0.424 120.676 121.223 -0.205 0.000 2.017 76 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 76 L C 1.829 178.685 176.870 -0.024 0.000 1.073 76 L CA 1.591 56.248 54.840 -0.305 0.000 0.745 76 L CB -0.735 41.103 42.059 -0.368 0.000 0.894 76 L HN 0.030 nan 8.230 nan 0.000 0.432 77 F N -0.443 119.498 119.950 -0.016 0.000 2.293 77 F HA -0.095 4.429 4.527 -0.004 0.000 0.300 77 F C 2.364 178.161 175.800 -0.005 0.000 1.086 77 F CA 0.781 58.771 58.000 -0.017 0.000 1.375 77 F CB -1.000 37.988 39.000 -0.021 0.000 1.045 77 F HN 0.096 nan 8.300 nan 0.000 0.516 78 I N -0.397 120.281 120.570 0.181 0.000 2.233 78 I HA -0.224 3.944 4.170 -0.004 0.000 0.243 78 I C 2.516 178.660 176.117 0.046 0.000 1.093 78 I CA 0.978 62.338 61.300 0.101 0.000 1.380 78 I CB -0.385 37.662 38.000 0.079 0.000 1.067 78 I HN -0.037 nan 8.210 nan 0.000 0.413 79 R N 0.686 121.188 120.500 0.004 0.000 2.091 79 R HA -0.071 4.266 4.340 -0.004 0.000 0.238 79 R C 0.522 176.811 176.300 -0.019 0.000 1.136 79 R CA 0.930 57.009 56.100 -0.035 0.000 0.959 79 R CB -0.085 30.150 30.300 -0.108 0.000 0.856 79 R HN 0.182 nan 8.270 nan 0.000 0.437 80 R N 1.385 121.890 120.500 0.008 0.000 3.256 80 R HA 0.168 4.505 4.340 -0.004 0.000 0.263 80 R C 0.541 176.866 176.300 0.041 0.000 1.388 80 R CA -0.042 56.072 56.100 0.023 0.000 1.580 80 R CB 0.235 30.555 30.300 0.033 0.000 1.255 80 R HN 0.237 nan 8.270 nan 0.000 0.640 81 R N 1.042 121.557 120.500 0.024 0.000 2.193 81 R HA -0.125 4.213 4.340 -0.004 0.000 0.229 81 R C 1.481 177.777 176.300 -0.006 0.000 1.110 81 R CA 1.124 57.232 56.100 0.013 0.000 0.988 81 R CB 0.177 30.481 30.300 0.007 0.000 0.871 81 R HN 0.400 nan 8.270 nan 0.000 0.458 82 E N 1.296 121.494 120.200 -0.003 0.000 2.472 82 E HA -0.118 4.230 4.350 -0.004 0.000 0.200 82 E C -0.096 176.491 176.600 -0.021 0.000 1.046 82 E CA 0.694 57.088 56.400 -0.010 0.000 0.871 82 E CB 0.068 29.767 29.700 -0.000 0.000 0.806 82 E HN 0.181 nan 8.360 nan 0.000 0.533 83 Q N 1.900 121.682 119.800 -0.030 0.000 2.294 83 Q HA 0.239 4.577 4.340 -0.004 0.000 0.257 83 Q C -0.468 175.461 176.000 -0.118 0.000 0.955 83 Q CA -0.456 55.312 55.803 -0.060 0.000 0.936 83 Q CB 0.860 29.567 28.738 -0.051 0.000 1.188 83 Q HN 0.094 nan 8.270 nan 0.000 0.420 84 N N 2.274 120.912 118.700 -0.103 0.000 2.518 84 N HA 0.268 5.005 4.740 -0.004 0.000 0.266 84 N C -0.357 175.046 175.510 -0.178 0.000 1.196 84 N CA 0.057 53.033 53.050 -0.125 0.000 0.947 84 N CB 0.766 39.204 38.487 -0.082 0.000 1.098 84 N HN 0.429 nan 8.380 nan 0.000 0.450 85 I N 1.898 122.330 120.570 -0.230 0.000 2.390 85 I HA 0.227 4.394 4.170 -0.004 0.000 0.283 85 I C -0.539 175.482 176.117 -0.160 0.000 1.016 85 I CA -0.549 60.569 61.300 -0.302 0.000 1.151 85 I CB 0.737 38.384 38.000 -0.588 0.000 1.293 85 I HN 0.269 nan 8.210 nan 0.000 0.458 86 N N 7.230 125.871 118.700 -0.099 0.000 2.546 86 N HA 0.482 5.220 4.740 -0.004 0.000 0.238 86 N C -0.740 174.707 175.510 -0.104 0.000 0.984 86 N CA -0.429 52.575 53.050 -0.078 0.000 0.935 86 N CB 1.150 39.606 38.487 -0.051 0.000 1.122 86 N HN 0.446 nan 8.380 nan 0.000 0.510 87 I N 1.972 122.456 120.570 -0.143 0.000 2.441 87 I HA 0.156 4.323 4.170 -0.004 0.000 0.287 87 I C 0.214 176.203 176.117 -0.212 0.000 1.049 87 I CA 0.013 61.148 61.300 -0.275 0.000 1.381 87 I CB 0.588 38.466 38.000 -0.204 0.000 1.409 87 I HN 0.240 nan 8.210 nan 0.000 0.523 88 K N 4.431 124.686 120.400 -0.243 0.000 2.443 88 K HA 0.581 4.898 4.320 -0.004 0.000 0.252 88 K C -0.375 176.023 176.600 -0.337 0.000 0.933 88 K CA -0.648 55.464 56.287 -0.291 0.000 0.792 88 K CB 2.226 34.585 32.500 -0.234 0.000 1.185 88 K HN 0.749 nan 8.250 nan 0.000 0.425 89 G N 2.578 111.120 108.800 -0.430 0.000 2.372 89 G HA2 0.650 4.608 3.960 -0.004 0.000 0.323 89 G HA3 0.650 4.608 3.960 -0.004 0.000 0.323 89 G C -1.138 173.464 174.900 -0.498 0.000 1.152 89 G CA -0.318 44.601 45.100 -0.302 0.000 0.906 89 G HN 0.348 nan 8.290 nan 0.000 0.460 90 F N 0.537 120.434 119.950 -0.088 0.000 2.577 90 F HA 0.691 5.215 4.527 -0.004 0.000 0.318 90 F C 0.711 176.449 175.800 -0.105 0.000 1.065 90 F CA -0.647 57.289 58.000 -0.105 0.000 0.929 90 F CB 2.999 41.959 39.000 -0.067 0.000 1.237 90 F HN 0.604 nan 8.300 nan 0.000 0.468 91 T N -2.225 112.363 114.554 0.057 0.000 2.907 91 T HA 0.546 4.893 4.350 -0.004 0.000 0.290 91 T C -0.669 174.034 174.700 0.005 0.000 1.066 91 T CA -0.943 61.154 62.100 -0.005 0.000 1.012 91 T CB 1.819 70.632 68.868 -0.091 0.000 1.184 91 T HN 0.515 nan 8.240 nan 0.000 0.522 92 D N 0.173 120.573 120.400 -0.001 0.000 2.325 92 D HA 0.121 4.759 4.640 -0.004 0.000 0.262 92 D C 0.575 176.856 176.300 -0.032 0.000 1.263 92 D CA -0.293 53.704 54.000 -0.005 0.000 1.020 92 D CB 0.027 40.830 40.800 0.004 0.000 1.117 92 D HN 0.671 nan 8.370 nan 0.000 0.545 93 D N -1.416 118.970 120.400 -0.023 0.000 2.342 93 D HA 0.036 4.673 4.640 -0.004 0.000 0.221 93 D C -0.186 176.100 176.300 -0.022 0.000 1.101 93 D CA -0.400 53.581 54.000 -0.031 0.000 0.837 93 D CB -0.475 40.314 40.800 -0.018 0.000 0.938 93 D HN 0.102 nan 8.370 nan 0.000 0.508 94 V N 1.837 121.741 119.914 -0.018 0.000 2.385 94 V HA 0.105 4.223 4.120 -0.004 0.000 0.269 94 V C 0.427 176.515 176.094 -0.009 0.000 1.043 94 V CA -0.680 61.615 62.300 -0.008 0.000 0.906 94 V CB 1.125 32.947 31.823 -0.002 0.000 0.995 94 V HN 0.046 nan 8.190 nan 0.000 0.467 95 Q N 6.326 126.125 119.800 -0.001 0.000 2.432 95 Q HA 0.249 4.587 4.340 -0.004 0.000 0.264 95 Q C -1.900 174.113 176.000 0.022 0.000 1.035 95 Q CA -1.440 54.368 55.803 0.008 0.000 0.908 95 Q CB 0.167 28.917 28.738 0.020 0.000 1.280 95 Q HN 0.522 nan 8.270 nan 0.000 0.455 96 P HA 0.056 nan 4.420 nan 0.000 0.274 96 P C -0.411 176.924 177.300 0.059 0.000 1.246 96 P CA -0.408 62.731 63.100 0.065 0.000 0.795 96 P CB 0.595 32.372 31.700 0.127 0.000 1.006 97 S N -0.186 115.548 115.700 0.057 0.000 2.563 97 S HA 0.153 4.620 4.470 -0.004 0.000 0.294 97 S C 1.466 176.082 174.600 0.028 0.000 1.279 97 S CA 0.085 58.306 58.200 0.036 0.000 1.069 97 S CB -0.409 62.808 63.200 0.028 0.000 0.828 97 S HN 0.510 nan 8.310 nan 0.000 0.497 98 A N 3.894 126.724 122.820 0.016 0.000 2.208 98 A HA 0.153 4.470 4.320 -0.004 0.000 0.209 98 A C 1.685 179.260 177.584 -0.016 0.000 1.161 98 A CA 0.840 52.880 52.037 0.004 0.000 0.782 98 A CB -1.149 17.856 19.000 0.009 0.000 0.816 98 A HN 1.059 nan 8.150 nan 0.000 0.477 99 N N 0.230 118.922 118.700 -0.014 0.000 2.441 99 N HA 0.558 5.296 4.740 -0.004 0.000 0.225 99 N C 0.197 175.678 175.510 -0.047 0.000 1.208 99 N CA 0.759 53.793 53.050 -0.027 0.000 0.847 99 N CB -0.347 38.131 38.487 -0.015 0.000 1.121 99 N HN 0.807 nan 8.380 nan 0.000 0.479 100 A N -1.054 121.724 122.820 -0.071 0.000 2.485 100 A HA 0.713 5.030 4.320 -0.004 0.000 0.292 100 A C 1.017 178.420 177.584 -0.302 0.000 1.147 100 A CA -0.586 51.357 52.037 -0.157 0.000 0.750 100 A CB 0.821 19.776 19.000 -0.076 0.000 1.331 100 A HN 0.299 nan 8.150 nan 0.000 0.419 101 R N -0.846 119.271 120.500 -0.639 0.000 2.193 101 R HA -0.007 4.330 4.340 -0.004 0.000 0.229 101 R C -0.754 175.154 176.300 -0.653 0.000 1.110 101 R CA 1.177 56.831 56.100 -0.743 0.000 0.988 101 R CB -0.312 29.389 30.300 -0.998 0.000 0.871 101 R HN 0.571 nan 8.270 nan 0.000 0.458 102 F N 0.032 119.983 119.950 0.002 0.000 2.415 102 F HA 0.340 4.865 4.527 -0.004 0.000 0.348 102 F C 1.027 176.834 175.800 0.013 0.000 1.119 102 F CA -1.032 56.971 58.000 0.005 0.000 1.069 102 F CB 1.429 40.425 39.000 -0.007 0.000 1.124 102 F HN -0.323 nan 8.300 nan 0.000 0.472 103 K N 0.586 121.095 120.400 0.182 0.000 2.097 103 K HA -0.094 4.224 4.320 -0.004 0.000 0.206 103 K C -0.361 176.315 176.600 0.126 0.000 1.049 103 K CA 1.695 58.052 56.287 0.118 0.000 0.933 103 K CB -0.098 32.463 32.500 0.101 0.000 0.717 103 K HN 0.910 nan 8.250 nan 0.000 0.442 104 D N -3.528 116.964 120.400 0.154 0.000 2.779 104 D HA 0.070 4.707 4.640 -0.004 0.000 0.331 104 D C -0.148 176.194 176.300 0.069 0.000 1.331 104 D CA -0.743 53.329 54.000 0.120 0.000 0.866 104 D CB -0.172 40.732 40.800 0.173 0.000 1.409 104 D HN -0.344 nan 8.370 nan 0.000 0.486 105 N N -0.866 117.818 118.700 -0.028 0.000 2.459 105 N HA 0.018 4.755 4.740 -0.004 0.000 0.181 105 N C 1.010 176.406 175.510 -0.189 0.000 1.046 105 N CA 0.503 53.465 53.050 -0.147 0.000 0.904 105 N CB -0.213 38.142 38.487 -0.219 0.000 0.964 105 N HN 0.480 nan 8.380 nan 0.000 0.444 106 W N 1.940 123.212 121.300 -0.047 0.000 2.355 106 W HA -0.049 4.609 4.660 -0.003 0.000 0.309 106 W C 2.299 178.765 176.519 -0.087 0.000 1.206 106 W CA 0.500 57.806 57.345 -0.064 0.000 1.284 106 W CB -0.220 29.216 29.460 -0.041 0.000 1.145 106 W HN 0.104 nan 8.180 nan 0.000 0.502 107 E N -0.028 120.274 120.200 0.169 0.000 2.072 107 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 107 E C 2.130 178.651 176.600 -0.132 0.000 0.985 107 E CA 1.559 57.997 56.400 0.064 0.000 0.801 107 E CB -0.614 29.172 29.700 0.144 0.000 0.750 107 E HN 0.105 nan 8.360 nan 0.000 0.452 108 V N 1.852 121.640 119.914 -0.209 0.000 2.295 108 V HA -0.283 3.834 4.120 -0.004 0.000 0.246 108 V C 2.683 178.550 176.094 -0.378 0.000 1.049 108 V CA 2.189 64.223 62.300 -0.442 0.000 1.024 108 V CB -0.645 30.986 31.823 -0.320 0.000 0.648 108 V HN 0.367 nan 8.190 nan 0.000 0.447 109 S N 0.878 116.424 115.700 -0.256 0.000 2.383 109 S HA -0.122 4.345 4.470 -0.004 0.000 0.227 109 S C 2.068 176.549 174.600 -0.200 0.000 1.026 109 S CA 1.338 59.391 58.200 -0.246 0.000 0.981 109 S CB -0.500 62.555 63.200 -0.242 0.000 0.818 109 S HN 0.564 nan 8.310 nan 0.000 0.472 110 A N 1.821 124.566 122.820 -0.124 0.000 1.930 110 A HA 0.244 4.561 4.320 -0.004 0.000 0.217 110 A C 2.329 179.850 177.584 -0.105 0.000 1.175 110 A CA 1.174 53.165 52.037 -0.076 0.000 0.627 110 A CB -0.728 18.268 19.000 -0.006 0.000 0.815 110 A HN 0.540 nan 8.150 nan 0.000 0.443 111 L N -1.228 119.893 121.223 -0.171 0.000 2.109 111 L HA -0.124 4.214 4.340 -0.004 0.000 0.207 111 L C 2.836 179.592 176.870 -0.190 0.000 1.086 111 L CA 1.044 55.781 54.840 -0.172 0.000 0.760 111 L CB -0.484 41.421 42.059 -0.257 0.000 0.910 111 L HN 0.350 nan 8.230 nan 0.000 0.437 112 R N 0.144 120.436 120.500 -0.347 0.000 2.083 112 R HA -0.181 4.156 4.340 -0.004 0.000 0.237 112 R C 2.665 178.942 176.300 -0.038 0.000 1.137 112 R CA 1.882 57.726 56.100 -0.427 0.000 0.951 112 R CB -0.560 29.245 30.300 -0.825 0.000 0.851 112 R HN 0.484 nan 8.270 nan 0.000 0.434 113 S N 0.447 116.106 115.700 -0.069 0.000 2.359 113 S HA -0.144 4.323 4.470 -0.004 0.000 0.224 113 S C 2.146 176.781 174.600 0.057 0.000 1.035 113 S CA 1.507 59.702 58.200 -0.008 0.000 1.018 113 S CB -0.779 62.376 63.200 -0.075 0.000 0.876 113 S HN 0.183 nan 8.310 nan 0.000 0.448 114 V N 2.782 122.718 119.914 0.035 0.000 2.490 114 V HA -0.139 3.978 4.120 -0.004 0.000 0.250 114 V C 2.141 178.307 176.094 0.119 0.000 1.061 114 V CA 2.152 64.493 62.300 0.069 0.000 1.064 114 V CB -1.002 30.846 31.823 0.042 0.000 0.670 114 V HN 0.502 nan 8.190 nan 0.000 0.461 115 N N -0.238 118.542 118.700 0.134 0.000 2.270 115 N HA -0.075 4.663 4.740 -0.004 0.000 0.181 115 N C 1.666 177.324 175.510 0.247 0.000 1.016 115 N CA 1.493 54.654 53.050 0.186 0.000 0.870 115 N CB -0.242 38.369 38.487 0.208 0.000 0.979 115 N HN 0.410 nan 8.380 nan 0.000 0.431 116 V N 1.489 121.580 119.914 0.295 0.000 2.307 116 V HA -0.161 3.957 4.120 -0.004 0.000 0.245 116 V C 2.401 178.782 176.094 0.479 0.000 1.045 116 V CA 0.918 63.440 62.300 0.369 0.000 1.024 116 V CB -0.575 31.484 31.823 0.393 0.000 0.651 116 V HN 0.184 nan 8.190 nan 0.000 0.449 117 L N 0.484 121.925 121.223 0.363 0.000 2.043 117 L HA -0.236 4.101 4.340 -0.004 0.000 0.212 117 L C 2.598 179.649 176.870 0.301 0.000 1.075 117 L CA 2.062 57.107 54.840 0.342 0.000 0.752 117 L CB -0.533 41.637 42.059 0.185 0.000 0.891 117 L HN 0.197 nan 8.230 nan 0.000 0.432 118 R N -2.021 118.610 120.500 0.218 0.000 2.115 118 R HA -0.201 4.136 4.340 -0.004 0.000 0.230 118 R C 2.236 178.606 176.300 0.117 0.000 1.111 118 R CA 1.608 57.796 56.100 0.146 0.000 0.976 118 R CB -0.722 29.646 30.300 0.115 0.000 0.870 118 R HN 0.509 nan 8.270 nan 0.000 0.445 119 Y N 0.673 120.981 120.300 0.014 0.000 2.128 119 Y HA -0.267 4.281 4.550 -0.004 0.000 0.284 119 Y C 1.676 177.451 175.900 -0.209 0.000 1.154 119 Y CA 1.641 59.647 58.100 -0.156 0.000 1.149 119 Y CB -0.271 37.998 38.460 -0.319 0.000 0.976 119 Y HN -0.116 nan 8.280 nan 0.000 0.505 120 F N -0.231 119.854 119.950 0.226 0.000 2.186 120 F HA -0.157 4.367 4.527 -0.004 0.000 0.299 120 F C 2.173 177.992 175.800 0.031 0.000 1.090 120 F CA 1.213 59.302 58.000 0.148 0.000 1.307 120 F CB -0.830 38.357 39.000 0.310 0.000 1.019 120 F HN 0.026 nan 8.300 nan 0.000 0.489 121 L N -0.392 120.944 121.223 0.189 0.000 2.042 121 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 121 L C 2.750 179.622 176.870 0.003 0.000 1.076 121 L CA 1.539 56.431 54.840 0.087 0.000 0.749 121 L CB -1.461 40.645 42.059 0.078 0.000 0.893 121 L HN 0.264 nan 8.230 nan 0.000 0.432 122 G N -0.639 108.120 108.800 -0.068 0.000 2.443 122 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.219 122 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.219 122 G C 1.579 176.376 174.900 -0.172 0.000 1.131 122 G CA 0.642 45.669 45.100 -0.122 0.000 0.775 122 G HN 0.466 nan 8.290 nan 0.000 0.547 123 A N -0.341 122.332 122.820 -0.245 0.000 2.238 123 A HA 0.467 4.784 4.320 -0.004 0.000 0.208 123 A C 1.933 179.490 177.584 -0.044 0.000 1.177 123 A CA 1.274 53.188 52.037 -0.204 0.000 0.804 123 A CB -0.412 18.406 19.000 -0.303 0.000 0.823 123 A HN 1.551 nan 8.150 nan 0.000 0.482 124 G N -0.818 107.976 108.800 -0.010 0.000 2.131 124 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.223 124 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.223 124 G C -0.069 174.865 174.900 0.056 0.000 0.990 124 G CA -0.006 45.105 45.100 0.018 0.000 0.671 124 G HN 0.293 nan 8.290 nan 0.000 0.521 125 I N 1.469 122.102 120.570 0.106 0.000 2.496 125 I HA 0.178 4.345 4.170 -0.004 0.000 0.285 125 I C 1.103 177.257 176.117 0.062 0.000 1.080 125 I CA -0.748 60.624 61.300 0.119 0.000 1.404 125 I CB 0.806 38.930 38.000 0.205 0.000 1.403 125 I HN 0.460 nan 8.210 nan 0.000 0.539 126 E N 8.626 128.842 120.200 0.027 0.000 2.558 126 E HA -0.049 4.298 4.350 -0.004 0.000 0.255 126 E C -1.666 174.925 176.600 -0.015 0.000 0.968 126 E CA -0.937 55.459 56.400 -0.007 0.000 0.939 126 E CB 0.930 30.616 29.700 -0.025 0.000 0.921 126 E HN 0.337 nan 8.360 nan 0.000 0.477 127 P HA -0.191 nan 4.420 nan 0.000 0.215 127 P C 0.793 178.058 177.300 -0.059 0.000 1.153 127 P CA 1.844 64.926 63.100 -0.031 0.000 0.853 127 P CB 0.090 31.763 31.700 -0.045 0.000 0.788 128 A N -0.418 122.344 122.820 -0.097 0.000 2.131 128 A HA -0.181 4.136 4.320 -0.004 0.000 0.220 128 A C 2.096 179.634 177.584 -0.076 0.000 1.158 128 A CA 1.256 53.229 52.037 -0.107 0.000 0.665 128 A CB -0.965 17.950 19.000 -0.142 0.000 0.795 128 A HN 0.134 nan 8.150 nan 0.000 0.460 129 R N -1.427 119.032 120.500 -0.068 0.000 2.276 129 R HA 0.274 4.611 4.340 -0.004 0.000 0.196 129 R C -0.416 175.830 176.300 -0.090 0.000 0.961 129 R CA 0.085 56.137 56.100 -0.080 0.000 1.024 129 R CB -0.041 30.207 30.300 -0.087 0.000 0.940 129 R HN 0.386 nan 8.270 nan 0.000 0.480 130 L N 0.674 121.860 121.223 -0.063 0.000 2.317 130 L HA 0.338 4.675 4.340 -0.004 0.000 0.281 130 L C 0.222 177.071 176.870 -0.035 0.000 1.024 130 L CA -0.571 54.237 54.840 -0.052 0.000 0.810 130 L CB 2.004 44.064 42.059 0.001 0.000 1.240 130 L HN 0.015 nan 8.230 nan 0.000 0.427 131 T N -0.295 114.235 114.554 -0.040 0.000 2.907 131 T HA 0.907 5.255 4.350 -0.004 0.000 0.290 131 T C -0.792 173.892 174.700 -0.027 0.000 1.066 131 T CA -0.863 61.222 62.100 -0.026 0.000 1.012 131 T CB 2.238 71.087 68.868 -0.033 0.000 1.184 131 T HN 0.725 nan 8.240 nan 0.000 0.522 132 A N 1.410 124.216 122.820 -0.023 0.000 2.547 132 A HA 0.654 4.972 4.320 -0.004 0.000 0.279 132 A C -0.411 177.144 177.584 -0.049 0.000 1.088 132 A CA -0.749 51.267 52.037 -0.034 0.000 0.796 132 A CB 0.971 19.980 19.000 0.015 0.000 1.308 132 A HN 0.886 nan 8.150 nan 0.000 0.415 133 T N 1.325 115.825 114.554 -0.090 0.000 2.841 133 T HA 0.653 5.000 4.350 -0.004 0.000 0.283 133 T C 0.384 174.997 174.700 -0.145 0.000 1.000 133 T CA -0.120 61.926 62.100 -0.090 0.000 0.977 133 T CB 1.859 70.675 68.868 -0.087 0.000 0.979 133 T HN 1.095 nan 8.240 nan 0.000 0.446 134 G N 1.544 110.292 108.800 -0.086 0.000 2.320 134 G HA2 0.524 4.482 3.960 -0.004 0.000 0.300 134 G HA3 0.524 4.482 3.960 -0.004 0.000 0.300 134 G C 0.340 175.212 174.900 -0.048 0.000 1.126 134 G CA -0.525 44.510 45.100 -0.108 0.000 0.896 134 G HN 0.784 nan 8.290 nan 0.000 0.436 135 L N 2.756 123.794 121.223 -0.308 0.000 2.766 135 L HA 0.255 4.592 4.340 -0.004 0.000 0.242 135 L C 1.966 178.496 176.870 -0.566 0.000 1.136 135 L CA 0.381 55.041 54.840 -0.301 0.000 0.933 135 L CB -0.207 41.521 42.059 -0.552 0.000 1.241 135 L HN 0.889 nan 8.230 nan 0.000 0.522 136 G N 2.175 110.626 108.800 -0.582 0.000 2.634 136 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.309 136 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.309 136 G C 0.685 175.299 174.900 -0.476 0.000 1.265 136 G CA 0.706 45.365 45.100 -0.735 0.000 0.998 136 G HN 0.581 nan 8.290 nan 0.000 0.551 137 E N 0.134 120.007 120.200 -0.546 0.000 2.465 137 E HA 0.347 4.694 4.350 -0.004 0.000 0.191 137 E C 1.087 177.595 176.600 -0.154 0.000 1.053 137 E CA -0.391 55.859 56.400 -0.251 0.000 0.869 137 E CB 0.230 29.809 29.700 -0.203 0.000 0.977 137 E HN 0.379 nan 8.360 nan 0.000 0.483 138 L N 2.654 123.758 121.223 -0.198 0.000 2.461 138 L HA -0.005 4.333 4.340 -0.004 0.000 0.272 138 L C -0.274 176.638 176.870 0.069 0.000 1.197 138 L CA 0.666 55.487 54.840 -0.033 0.000 0.836 138 L CB 0.257 42.326 42.059 0.016 0.000 1.105 138 L HN 0.045 nan 8.230 nan 0.000 0.477 139 D N 2.734 123.161 120.400 0.045 0.000 2.803 139 D HA -0.150 4.487 4.640 -0.004 0.000 0.233 139 D C -2.169 174.104 176.300 -0.046 0.000 1.182 139 D CA 0.215 54.220 54.000 0.008 0.000 0.726 139 D CB -0.985 39.833 40.800 0.031 0.000 0.987 139 D HN 0.317 nan 8.370 nan 0.000 0.412 140 P HA -0.042 nan 4.420 nan 0.000 0.265 140 P C 1.217 178.430 177.300 -0.146 0.000 1.193 140 P CA -0.498 62.564 63.100 -0.063 0.000 0.765 140 P CB 0.752 32.441 31.700 -0.020 0.000 0.823 141 L N 2.890 123.977 121.223 -0.226 0.000 2.093 141 L HA 0.100 4.437 4.340 -0.004 0.000 0.208 141 L C 0.453 176.917 176.870 -0.677 0.000 1.085 141 L CA 1.728 56.305 54.840 -0.439 0.000 0.755 141 L CB -0.508 41.292 42.059 -0.431 0.000 0.904 141 L HN 0.242 nan 8.230 nan 0.000 0.435 142 F N -1.412 118.491 119.950 -0.078 0.000 2.577 142 F HA 0.491 5.016 4.527 -0.004 0.000 0.318 142 F C -2.094 173.682 175.800 -0.040 0.000 1.065 142 F CA -2.654 55.315 58.000 -0.050 0.000 0.929 142 F CB 0.544 39.517 39.000 -0.044 0.000 1.237 142 F HN -0.297 nan 8.300 nan 0.000 0.468 143 P HA 0.033 nan 4.420 nan 0.000 0.268 143 P C -0.499 176.847 177.300 0.077 0.000 1.205 143 P CA -0.125 63.021 63.100 0.077 0.000 0.771 143 P CB 0.443 32.180 31.700 0.061 0.000 0.858 144 N N 1.819 120.546 118.700 0.045 0.000 3.193 144 N HA 0.017 4.755 4.740 -0.004 0.000 0.312 144 N C 0.602 176.126 175.510 0.022 0.000 1.261 144 N CA 0.393 53.462 53.050 0.032 0.000 1.208 144 N CB -0.250 38.248 38.487 0.018 0.000 1.471 144 N HN 0.482 nan 8.380 nan 0.000 0.548 145 T N -3.972 110.596 114.554 0.024 0.000 3.010 145 T HA 0.137 4.484 4.350 -0.004 0.000 0.257 145 T C 0.685 175.389 174.700 0.006 0.000 1.020 145 T CA -0.302 61.807 62.100 0.016 0.000 0.938 145 T CB 0.284 69.164 68.868 0.020 0.000 1.049 145 T HN 0.204 nan 8.240 nan 0.000 0.522 146 S N -0.296 115.404 115.700 0.001 0.000 2.570 146 S HA 0.456 4.924 4.470 -0.004 0.000 0.270 146 S C -0.498 174.091 174.600 -0.018 0.000 1.149 146 S CA -0.673 57.521 58.200 -0.011 0.000 0.837 146 S CB 1.620 64.808 63.200 -0.019 0.000 1.124 146 S HN -0.145 nan 8.310 nan 0.000 0.465 147 D N 1.143 121.530 120.400 -0.021 0.000 2.133 147 D HA -0.096 4.541 4.640 -0.004 0.000 0.195 147 D C 1.523 177.797 176.300 -0.043 0.000 0.997 147 D CA 1.912 55.897 54.000 -0.025 0.000 0.840 147 D CB -0.150 40.637 40.800 -0.022 0.000 0.947 147 D HN 0.711 nan 8.370 nan 0.000 0.452 148 E N 0.303 120.467 120.200 -0.060 0.000 2.047 148 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 148 E C 1.845 178.355 176.600 -0.151 0.000 0.987 148 E CA 0.769 57.108 56.400 -0.101 0.000 0.799 148 E CB -0.160 29.476 29.700 -0.106 0.000 0.752 148 E HN 0.208 nan 8.360 nan 0.000 0.449 149 N N 0.458 119.084 118.700 -0.123 0.000 2.084 149 N HA -0.108 4.629 4.740 -0.004 0.000 0.190 149 N C 1.654 177.142 175.510 -0.036 0.000 1.030 149 N CA 0.989 53.972 53.050 -0.113 0.000 0.849 149 N CB -0.204 38.290 38.487 0.011 0.000 1.012 149 N HN 0.090 nan 8.380 nan 0.000 0.423 150 R N 0.624 121.115 120.500 -0.016 0.000 2.091 150 R HA -0.029 4.309 4.340 -0.004 0.000 0.238 150 R C 2.144 178.442 176.300 -0.003 0.000 1.136 150 R CA 1.398 57.500 56.100 0.003 0.000 0.959 150 R CB -0.398 29.902 30.300 -0.001 0.000 0.856 150 R HN 0.218 nan 8.270 nan 0.000 0.437 151 A N 1.220 124.023 122.820 -0.029 0.000 1.902 151 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 151 A C 2.063 179.632 177.584 -0.025 0.000 1.181 151 A CA 1.223 53.245 52.037 -0.026 0.000 0.623 151 A CB -0.377 18.599 19.000 -0.041 0.000 0.818 151 A HN 0.245 nan 8.150 nan 0.000 0.443 152 R N -0.253 120.202 120.500 -0.075 0.000 2.152 152 R HA -0.090 4.248 4.340 -0.004 0.000 0.232 152 R C 1.305 177.661 176.300 0.093 0.000 1.117 152 R CA 1.288 57.360 56.100 -0.047 0.000 0.981 152 R CB -0.292 29.806 30.300 -0.337 0.000 0.870 152 R HN 0.496 nan 8.270 nan 0.000 0.451 153 N N 0.757 119.513 118.700 0.093 0.000 2.409 153 N HA -0.053 4.684 4.740 -0.004 0.000 0.179 153 N C 0.088 175.640 175.510 0.070 0.000 1.032 153 N CA 0.694 53.791 53.050 0.079 0.000 0.898 153 N CB 0.156 38.683 38.487 0.066 0.000 0.971 153 N HN 0.116 nan 8.380 nan 0.000 0.441 154 R N 1.859 122.397 120.500 0.064 0.000 2.419 154 R HA 0.218 4.555 4.340 -0.004 0.000 0.305 154 R C 0.179 176.541 176.300 0.104 0.000 1.242 154 R CA -0.114 56.032 56.100 0.076 0.000 1.105 154 R CB 0.319 30.650 30.300 0.052 0.000 1.116 154 R HN 0.260 nan 8.270 nan 0.000 0.523 155 R N -0.603 119.988 120.500 0.151 0.000 2.734 155 R HA 0.493 4.831 4.340 -0.004 0.000 0.271 155 R C -1.579 174.860 176.300 0.232 0.000 1.021 155 R CA -0.895 55.307 56.100 0.170 0.000 0.893 155 R CB 1.255 31.632 30.300 0.129 0.000 1.244 155 R HN 0.062 nan 8.270 nan 0.000 0.464 156 V N 1.301 121.337 119.914 0.203 0.000 2.495 156 V HA 0.370 4.488 4.120 -0.004 0.000 0.298 156 V C -0.319 175.828 176.094 0.087 0.000 1.031 156 V CA -0.665 61.713 62.300 0.130 0.000 0.871 156 V CB 1.667 33.555 31.823 0.109 0.000 0.988 156 V HN 0.711 nan 8.190 nan 0.000 0.432 157 E N 3.331 123.554 120.200 0.038 0.000 2.202 157 E HA 0.565 4.912 4.350 -0.004 0.000 0.272 157 E C -1.624 174.814 176.600 -0.270 0.000 0.951 157 E CA -0.521 55.910 56.400 0.052 0.000 0.813 157 E CB 2.226 32.060 29.700 0.224 0.000 1.151 157 E HN 0.525 nan 8.360 nan 0.000 0.398 158 F N 1.283 121.313 119.950 0.134 0.000 2.430 158 F HA 0.250 4.775 4.527 -0.004 0.000 0.362 158 F C -0.395 175.447 175.800 0.069 0.000 1.103 158 F CA -0.879 57.176 58.000 0.092 0.000 1.045 158 F CB 1.221 40.325 39.000 0.173 0.000 1.276 158 F HN 0.093 nan 8.300 nan 0.000 0.444 159 V N 5.464 125.446 119.914 0.114 0.000 2.364 159 V HA 0.342 4.459 4.120 -0.004 0.000 0.272 159 V C 0.001 176.112 176.094 0.029 0.000 1.036 159 V CA -0.572 61.772 62.300 0.074 0.000 0.880 159 V CB 1.107 32.953 31.823 0.038 0.000 0.991 159 V HN 0.521 nan 8.190 nan 0.000 0.460 160 L N 5.518 126.766 121.223 0.041 0.000 2.296 160 L HA 0.670 5.007 4.340 -0.004 0.000 0.286 160 L C -0.059 176.800 176.870 -0.019 0.000 1.023 160 L CA -0.346 54.496 54.840 0.003 0.000 0.812 160 L CB 1.499 43.599 42.059 0.067 0.000 1.223 160 L HN 0.599 nan 8.230 nan 0.000 0.421 161 E N 2.782 122.958 120.200 -0.041 0.000 2.272 161 E HA 0.427 4.774 4.350 -0.004 0.000 0.269 161 E C -0.942 175.637 176.600 -0.035 0.000 0.877 161 E CA -0.937 55.436 56.400 -0.044 0.000 0.755 161 E CB 3.377 33.048 29.700 -0.048 0.000 1.192 161 E HN 0.450 nan 8.360 nan 0.000 0.422 168 G N 1.196 110.050 108.800 0.090 0.000 2.411 168 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.213 168 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.213 168 G C 0.292 175.175 174.900 -0.028 0.000 1.166 168 G CA 0.573 45.719 45.100 0.076 0.000 0.802 168 G HN 0.441 nan 8.290 nan 0.000 0.533 169 H N -0.909 118.194 119.070 0.057 0.000 2.569 169 H HA 0.307 4.861 4.556 -0.004 0.000 0.247 169 H C -0.929 174.455 175.328 0.093 0.000 1.346 169 H CA -1.003 55.083 56.048 0.064 0.000 1.502 169 H CB 0.149 29.934 29.762 0.038 0.000 1.512 169 H HN 0.281 nan 8.280 nan 0.000 0.502 170 H N 0.591 119.699 119.070 0.063 0.000 3.187 170 H HA -0.022 4.532 4.556 -0.003 0.000 0.286 170 H C 1.632 177.041 175.328 0.135 0.000 0.944 170 H CA 1.418 57.500 56.048 0.056 0.000 1.429 170 H CB 0.314 30.054 29.762 -0.036 0.000 1.483 170 H HN 0.907 nan 8.280 nan 0.000 0.555 171 H N 4.290 123.262 119.070 -0.163 0.000 2.491 171 H HA -0.019 4.535 4.556 -0.004 0.000 0.290 171 H C 0.691 175.999 175.328 -0.034 0.000 1.050 171 H CA 1.258 57.279 56.048 -0.044 0.000 1.309 171 H CB -0.771 28.966 29.762 -0.042 0.000 1.392 171 H HN 0.809 nan 8.280 nan 0.000 0.554 172 H N 0.000 118.836 119.070 -0.391 0.000 2.539 172 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 172 H CA 0.000 55.946 56.048 -0.170 0.000 1.023 172 H CB 0.000 29.692 29.762 -0.116 0.000 1.292 172 H HN 0.000 nan 8.280 nan 0.000 0.496