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 2av9_1_L DATA FIRST_RESID 7 DATA SEQUENCE PLREQYLHFQ PISTRWHDND IYGHVNNVTY YAFFDTAVNT YLIERGGLDI DATA SEQUENCE QGGEVIGLVV SSSCDYFAPV AFPQRIEXGL RVARLGNSSV QYELALFLEG DATA SEQUENCE QREACAAGRF VHVFVERRSS RPVAIPQELR DALAALQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.486 177.300 0.310 0.000 1.155 7 P CA 0.000 63.194 63.100 0.156 0.000 0.800 7 P CB 0.000 31.879 31.700 0.298 0.000 0.726 8 L N 0.719 122.153 121.223 0.352 0.000 2.333 8 L HA 0.744 5.084 4.340 0.000 0.000 0.269 8 L C 1.619 178.721 176.870 0.387 0.000 1.010 8 L CA -0.710 54.326 54.840 0.327 0.000 0.818 8 L CB 1.322 43.462 42.059 0.134 0.000 1.306 8 L HN 0.342 nan 8.230 nan 0.000 0.430 9 R N -0.457 120.052 120.500 0.016 0.000 2.117 9 R HA -0.162 4.178 4.340 0.000 0.000 0.243 9 R C 2.076 178.532 176.300 0.259 0.000 1.143 9 R CA 1.876 57.902 56.100 -0.122 0.000 0.968 9 R CB -0.931 29.059 30.300 -0.517 0.000 0.863 9 R HN 1.001 nan 8.270 nan 0.000 0.444 10 E N 0.610 120.881 120.200 0.119 0.000 2.396 10 E HA -0.233 4.117 4.350 0.000 0.000 0.200 10 E C 1.689 178.335 176.600 0.076 0.000 1.023 10 E CA 1.192 57.647 56.400 0.091 0.000 0.857 10 E CB -0.215 29.505 29.700 0.032 0.000 0.775 10 E HN 0.494 nan 8.360 nan 0.000 0.525 11 Q N -0.551 119.290 119.800 0.067 0.000 2.319 11 Q HA 0.130 4.470 4.340 0.000 0.000 0.202 11 Q C -0.735 174.994 176.000 -0.453 0.000 0.896 11 Q CA 0.183 55.869 55.803 -0.194 0.000 0.942 11 Q CB 0.433 29.012 28.738 -0.264 0.000 1.083 11 Q HN 0.296 nan 8.270 nan 0.000 0.510 12 Y N -2.281 118.050 120.300 0.051 0.000 2.446 12 Y HA 0.429 4.979 4.550 0.000 0.000 0.345 12 Y C 0.762 176.567 175.900 -0.157 0.000 0.984 12 Y CA -0.604 57.430 58.100 -0.109 0.000 1.058 12 Y CB 1.275 39.585 38.460 -0.250 0.000 1.220 12 Y HN -0.150 nan 8.280 nan 0.000 0.455 13 L N 0.435 121.627 121.223 -0.052 0.000 2.357 13 L HA 0.268 4.608 4.340 0.000 0.000 0.211 13 L C -0.076 176.786 176.870 -0.013 0.000 1.075 13 L CA 1.401 56.241 54.840 -0.001 0.000 0.830 13 L CB -0.628 41.431 42.059 -0.000 0.000 0.996 13 L HN 0.841 nan 8.230 nan 0.000 0.467 14 H N -1.883 116.985 119.070 -0.336 0.000 2.768 14 H HA 0.700 5.256 4.556 0.000 0.000 0.371 14 H C -1.817 173.197 175.328 -0.523 0.000 1.151 14 H CA -1.094 54.801 56.048 -0.255 0.000 1.165 14 H CB 1.791 31.409 29.762 -0.240 0.000 1.722 14 H HN 0.195 nan 8.280 nan 0.000 0.543 15 F N 2.051 121.725 119.950 -0.459 0.000 2.565 15 F HA 0.385 4.912 4.527 0.000 0.000 0.313 15 F C -0.574 175.100 175.800 -0.209 0.000 1.091 15 F CA -0.599 57.274 58.000 -0.212 0.000 0.915 15 F CB 2.394 41.309 39.000 -0.142 0.000 1.208 15 F HN 0.465 nan 8.300 nan 0.000 0.453 16 Q N 4.067 123.955 119.800 0.147 0.000 2.268 16 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 16 Q C -2.981 173.069 176.000 0.083 0.000 1.006 16 Q CA -2.123 53.749 55.803 0.114 0.000 0.824 16 Q CB 2.943 31.776 28.738 0.159 0.000 1.306 16 Q HN 0.237 nan 8.270 nan 0.000 0.424 17 P HA 0.344 nan 4.420 nan 0.000 0.278 17 P C -0.962 176.328 177.300 -0.016 0.000 1.238 17 P CA -0.040 63.064 63.100 0.007 0.000 0.794 17 P CB 0.784 32.487 31.700 0.006 0.000 0.955 18 I N 1.040 121.557 120.570 -0.089 0.000 2.499 18 I HA 0.208 4.378 4.170 0.000 0.000 0.288 18 I C 0.075 176.134 176.117 -0.096 0.000 1.048 18 I CA -0.730 60.506 61.300 -0.106 0.000 1.062 18 I CB 2.019 39.871 38.000 -0.247 0.000 1.238 18 I HN 0.291 nan 8.210 nan 0.000 0.426 19 S N 3.312 119.008 115.700 -0.006 0.000 2.528 19 S HA 0.333 4.803 4.470 0.000 0.000 0.277 19 S C 0.249 174.906 174.600 0.095 0.000 1.297 19 S CA -0.692 57.533 58.200 0.042 0.000 1.052 19 S CB 0.709 63.954 63.200 0.075 0.000 0.917 19 S HN 0.682 nan 8.310 nan 0.000 0.492 20 T N 1.849 116.487 114.554 0.140 0.000 2.868 20 T HA 0.470 4.820 4.350 0.000 0.000 0.292 20 T C 0.013 174.963 174.700 0.417 0.000 1.028 20 T CA -0.799 61.464 62.100 0.271 0.000 1.059 20 T CB 0.308 69.354 68.868 0.296 0.000 0.991 20 T HN 0.780 nan 8.240 nan 0.000 0.531 21 R N 0.189 120.863 120.500 0.289 0.000 2.832 21 R HA 0.284 4.624 4.340 0.000 0.000 0.271 21 R C 1.007 177.096 176.300 -0.352 0.000 0.996 21 R CA -1.066 55.078 56.100 0.073 0.000 0.977 21 R CB 1.189 31.539 30.300 0.084 0.000 1.168 21 R HN 0.887 nan 8.270 nan 0.000 0.482 22 W N 2.743 123.484 121.300 -0.931 0.000 2.304 22 W HA -0.274 4.386 4.660 0.000 0.000 0.315 22 W C 1.014 177.305 176.519 -0.381 0.000 1.233 22 W CA 1.874 58.568 57.345 -1.086 0.000 1.261 22 W CB -0.009 29.078 29.460 -0.622 0.000 1.150 22 W HN 0.685 nan 8.180 nan 0.000 0.494 23 H N 0.554 119.487 119.070 -0.227 0.000 2.547 23 H HA -0.056 4.500 4.556 0.000 0.000 0.266 23 H C 1.266 176.481 175.328 -0.187 0.000 0.988 23 H CA 0.559 56.476 56.048 -0.219 0.000 1.147 23 H CB 0.018 29.770 29.762 -0.016 0.000 1.365 23 H HN 0.055 nan 8.280 nan 0.000 0.589 24 D N 0.564 120.845 120.400 -0.198 0.000 2.133 24 D HA -0.148 4.492 4.640 0.000 0.000 0.195 24 D C 0.404 176.582 176.300 -0.204 0.000 0.997 24 D CA 0.868 54.767 54.000 -0.168 0.000 0.840 24 D CB -0.255 40.552 40.800 0.012 0.000 0.947 24 D HN 0.319 nan 8.370 nan 0.000 0.452 25 N N 2.168 120.730 118.700 -0.230 0.000 2.492 25 N HA 0.048 4.788 4.740 0.000 0.000 0.262 25 N C 0.017 175.368 175.510 -0.265 0.000 1.202 25 N CA 0.104 53.024 53.050 -0.216 0.000 0.926 25 N CB 0.806 39.127 38.487 -0.276 0.000 1.078 25 N HN 0.235 nan 8.380 nan 0.000 0.454 26 D N -0.088 120.200 120.400 -0.187 0.000 2.539 26 D HA 0.129 4.769 4.640 0.000 0.000 0.276 26 D C 1.587 177.752 176.300 -0.226 0.000 1.206 26 D CA -0.618 53.259 54.000 -0.205 0.000 1.081 26 D CB 0.273 40.970 40.800 -0.171 0.000 1.142 26 D HN 0.495 nan 8.370 nan 0.000 0.595 27 I N -3.283 117.097 120.570 -0.318 0.000 2.800 27 I HA -0.180 3.990 4.170 0.000 0.000 0.266 27 I C 0.484 176.391 176.117 -0.351 0.000 1.249 27 I CA 1.021 62.099 61.300 -0.371 0.000 1.458 27 I CB -0.641 37.065 38.000 -0.490 0.000 1.093 27 I HN 0.155 nan 8.210 nan 0.000 0.466 28 Y N 1.826 122.085 120.300 -0.068 0.000 2.507 28 Y HA 0.485 5.035 4.550 0.000 0.000 0.254 28 Y C 1.834 177.634 175.900 -0.167 0.000 1.171 28 Y CA -0.549 57.516 58.100 -0.058 0.000 1.238 28 Y CB 0.139 38.606 38.460 0.011 0.000 1.148 28 Y HN 0.322 nan 8.280 nan 0.000 0.525 29 G N -0.129 108.597 108.800 -0.125 0.000 2.143 29 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 29 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 29 G C -0.162 174.471 174.900 -0.445 0.000 0.981 29 G CA 0.218 45.138 45.100 -0.300 0.000 0.665 29 G HN 0.543 nan 8.290 nan 0.000 0.528 30 H N -2.084 116.999 119.070 0.023 0.000 2.907 30 H HA 0.588 5.144 4.556 0.000 0.000 0.361 30 H C 0.033 175.377 175.328 0.027 0.000 1.194 30 H CA -0.953 55.120 56.048 0.041 0.000 1.152 30 H CB 1.865 31.666 29.762 0.065 0.000 1.867 30 H HN 0.146 nan 8.280 nan 0.000 0.561 31 V N 2.236 122.281 119.914 0.219 0.000 2.529 31 V HA -0.085 4.035 4.120 0.000 0.000 0.292 31 V C 0.720 176.907 176.094 0.156 0.000 1.028 31 V CA -0.024 62.355 62.300 0.131 0.000 1.074 31 V CB 0.045 31.942 31.823 0.123 0.000 0.958 31 V HN 0.669 nan 8.190 nan 0.000 0.481 32 N N 4.853 123.563 118.700 0.018 0.000 2.479 32 N HA -0.012 4.729 4.740 0.000 0.000 0.257 32 N C 1.378 176.910 175.510 0.037 0.000 1.232 32 N CA -0.093 52.944 53.050 -0.021 0.000 0.920 32 N CB 0.611 39.029 38.487 -0.115 0.000 1.105 32 N HN 0.828 nan 8.380 nan 0.000 0.444 33 N N 2.599 121.217 118.700 -0.136 0.000 2.272 33 N HA -0.148 4.592 4.740 0.000 0.000 0.185 33 N C 1.459 176.982 175.510 0.022 0.000 1.014 33 N CA 1.090 53.929 53.050 -0.351 0.000 0.870 33 N CB -0.330 37.727 38.487 -0.717 0.000 0.975 33 N HN 0.244 nan 8.380 nan 0.000 0.433 34 V N 1.509 121.431 119.914 0.013 0.000 2.453 34 V HA -0.142 3.978 4.120 0.000 0.000 0.247 34 V C 2.283 178.370 176.094 -0.013 0.000 1.048 34 V CA 1.922 64.256 62.300 0.058 0.000 1.049 34 V CB -0.879 30.920 31.823 -0.040 0.000 0.672 34 V HN 0.409 nan 8.190 nan 0.000 0.457 35 T N -0.865 113.599 114.554 -0.150 0.000 2.881 35 T HA -0.185 4.165 4.350 0.000 0.000 0.270 35 T C 1.700 175.853 174.700 -0.913 0.000 1.068 35 T CA 1.314 63.131 62.100 -0.472 0.000 1.131 35 T CB -0.389 68.182 68.868 -0.496 0.000 0.871 35 T HN 0.464 nan 8.240 nan 0.000 0.479 36 Y N 0.330 120.213 120.300 -0.695 0.000 2.207 36 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 36 Y C 2.015 177.287 175.900 -1.047 0.000 1.156 36 Y CA 0.796 58.426 58.100 -0.783 0.000 1.182 36 Y CB -0.792 37.343 38.460 -0.541 0.000 0.979 36 Y HN 0.330 nan 8.280 nan 0.000 0.521 37 Y N -1.432 118.523 120.300 -0.575 0.000 2.373 37 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 37 Y C 2.428 178.132 175.900 -0.328 0.000 1.129 37 Y CA 0.552 58.331 58.100 -0.535 0.000 1.226 37 Y CB -0.608 37.655 38.460 -0.329 0.000 1.000 37 Y HN 0.079 nan 8.280 nan 0.000 0.549 38 A N 0.173 122.854 122.820 -0.232 0.000 1.902 38 A HA -0.152 4.168 4.320 0.000 0.000 0.217 38 A C 1.807 179.395 177.584 0.008 0.000 1.181 38 A CA 1.471 53.416 52.037 -0.154 0.000 0.623 38 A CB -1.064 17.799 19.000 -0.227 0.000 0.818 38 A HN 0.378 nan 8.150 nan 0.000 0.443 39 F N -0.779 119.139 119.950 -0.053 0.000 2.126 39 F HA -0.109 4.418 4.527 0.000 0.000 0.299 39 F C 2.112 178.031 175.800 0.198 0.000 1.096 39 F CA 0.337 58.353 58.000 0.027 0.000 1.255 39 F CB -1.352 37.631 39.000 -0.028 0.000 0.997 39 F HN 0.200 nan 8.300 nan 0.000 0.479 40 F N 0.731 120.767 119.950 0.143 0.000 2.084 40 F HA -0.146 4.381 4.527 0.000 0.000 0.296 40 F C 2.325 178.164 175.800 0.064 0.000 1.111 40 F CA 1.086 59.154 58.000 0.113 0.000 1.224 40 F CB -1.385 37.653 39.000 0.064 0.000 0.991 40 F HN -0.030 nan 8.300 nan 0.000 0.471 41 D N -0.585 119.891 120.400 0.126 0.000 2.144 41 D HA -0.124 4.516 4.640 0.000 0.000 0.199 41 D C 2.273 178.643 176.300 0.117 0.000 0.984 41 D CA 1.610 55.617 54.000 0.012 0.000 0.834 41 D CB -0.476 40.291 40.800 -0.056 0.000 0.955 41 D HN 0.161 nan 8.370 nan 0.000 0.465 42 T N 0.082 114.728 114.554 0.154 0.000 2.737 42 T HA -0.086 4.264 4.350 0.000 0.000 0.265 42 T C 1.970 176.770 174.700 0.167 0.000 1.038 42 T CA 1.481 63.676 62.100 0.159 0.000 1.144 42 T CB -0.327 68.653 68.868 0.187 0.000 0.866 42 T HN 0.175 nan 8.240 nan 0.000 0.434 43 A N 0.929 123.862 122.820 0.187 0.000 1.877 43 A HA -0.058 4.262 4.320 0.000 0.000 0.216 43 A C 2.589 180.252 177.584 0.132 0.000 1.186 43 A CA 1.491 53.625 52.037 0.162 0.000 0.620 43 A CB -1.073 18.014 19.000 0.145 0.000 0.822 43 A HN 0.338 nan 8.150 nan 0.000 0.443 44 V N 1.038 121.006 119.914 0.089 0.000 2.307 44 V HA -0.233 3.887 4.120 0.000 0.000 0.245 44 V C 2.228 178.408 176.094 0.144 0.000 1.045 44 V CA 2.062 64.353 62.300 -0.016 0.000 1.024 44 V CB -0.883 30.767 31.823 -0.288 0.000 0.651 44 V HN 0.567 nan 8.190 nan 0.000 0.449 45 N N -0.111 118.696 118.700 0.178 0.000 2.270 45 N HA -0.116 4.624 4.740 0.000 0.000 0.181 45 N C 1.864 177.470 175.510 0.160 0.000 1.016 45 N CA 1.701 54.867 53.050 0.193 0.000 0.870 45 N CB -0.304 38.288 38.487 0.175 0.000 0.979 45 N HN 0.459 nan 8.380 nan 0.000 0.431 46 T N 0.615 115.263 114.554 0.157 0.000 2.684 46 T HA -0.190 4.160 4.350 0.000 0.000 0.267 46 T C 1.745 176.533 174.700 0.147 0.000 1.036 46 T CA 1.095 63.283 62.100 0.146 0.000 1.148 46 T CB -0.481 68.484 68.868 0.162 0.000 0.863 46 T HN 0.308 nan 8.240 nan 0.000 0.436 47 Y N 1.664 121.987 120.300 0.038 0.000 2.145 47 Y HA -0.029 4.521 4.550 0.000 0.000 0.286 47 Y C 2.039 177.944 175.900 0.008 0.000 1.145 47 Y CA 1.078 59.154 58.100 -0.040 0.000 1.148 47 Y CB -0.475 37.890 38.460 -0.159 0.000 0.981 47 Y HN 0.117 nan 8.280 nan 0.000 0.507 48 L N -0.403 120.895 121.223 0.126 0.000 2.131 48 L HA -0.229 4.111 4.340 0.000 0.000 0.210 48 L C 2.290 179.163 176.870 0.004 0.000 1.092 48 L CA 1.344 56.235 54.840 0.085 0.000 0.759 48 L CB -0.533 41.684 42.059 0.263 0.000 0.903 48 L HN 0.297 nan 8.230 nan 0.000 0.435 49 I N -0.584 120.003 120.570 0.029 0.000 2.286 49 I HA -0.204 3.966 4.170 0.000 0.000 0.245 49 I C 2.351 178.449 176.117 -0.033 0.000 1.104 49 I CA 1.219 62.528 61.300 0.015 0.000 1.397 49 I CB -0.217 37.808 38.000 0.042 0.000 1.072 49 I HN 0.242 nan 8.210 nan 0.000 0.417 50 E N 0.625 120.789 120.200 -0.060 0.000 2.076 50 E HA -0.138 4.212 4.350 0.000 0.000 0.190 50 E C 2.541 179.052 176.600 -0.148 0.000 0.979 50 E CA 1.280 57.638 56.400 -0.069 0.000 0.807 50 E CB -0.002 29.686 29.700 -0.020 0.000 0.761 50 E HN 0.455 nan 8.360 nan 0.000 0.454 51 R N 0.293 120.595 120.500 -0.329 0.000 2.279 51 R HA 0.187 4.527 4.340 0.000 0.000 0.195 51 R C 1.903 178.024 176.300 -0.298 0.000 0.905 51 R CA 0.845 56.707 56.100 -0.396 0.000 1.044 51 R CB -0.445 29.383 30.300 -0.786 0.000 1.056 51 R HN 0.207 nan 8.270 nan 0.000 0.535 52 G N -1.247 107.400 108.800 -0.255 0.000 3.020 52 G HA2 0.368 4.328 3.960 0.000 0.000 0.217 52 G HA3 0.368 4.328 3.960 0.000 0.000 0.217 52 G C 1.291 176.152 174.900 -0.065 0.000 1.144 52 G CA 0.604 45.628 45.100 -0.127 0.000 0.760 52 G HN 1.419 nan 8.290 nan 0.000 0.548 53 G N -1.147 107.617 108.800 -0.060 0.000 2.179 53 G HA2 0.085 4.045 3.960 0.000 0.000 0.257 53 G HA3 0.085 4.045 3.960 0.000 0.000 0.257 53 G C 0.586 175.487 174.900 0.002 0.000 1.010 53 G CA 0.375 45.459 45.100 -0.026 0.000 0.736 53 G HN 1.446 nan 8.290 nan 0.000 0.513 54 L N -0.310 120.927 121.223 0.022 0.000 2.540 54 L HA 0.590 4.930 4.340 0.000 0.000 0.276 54 L C 0.672 177.571 176.870 0.048 0.000 1.212 54 L CA 0.906 55.782 54.840 0.060 0.000 0.893 54 L CB 0.464 42.590 42.059 0.111 0.000 1.138 54 L HN 0.419 nan 8.230 nan 0.000 0.491 55 D N 2.133 122.562 120.400 0.048 0.000 2.472 55 D HA 0.395 5.035 4.640 0.000 0.000 0.234 55 D C 1.154 177.479 176.300 0.041 0.000 1.088 55 D CA -0.045 53.978 54.000 0.037 0.000 0.882 55 D CB 0.789 41.606 40.800 0.029 0.000 1.037 55 D HN 0.570 nan 8.370 nan 0.000 0.520 56 I N 0.639 121.234 120.570 0.042 0.000 2.617 56 I HA -0.010 4.160 4.170 0.000 0.000 0.256 56 I C 1.967 178.102 176.117 0.030 0.000 1.167 56 I CA 0.675 61.998 61.300 0.040 0.000 1.469 56 I CB -0.420 37.607 38.000 0.045 0.000 1.098 56 I HN 0.266 nan 8.210 nan 0.000 0.436 57 Q N 2.059 121.875 119.800 0.027 0.000 2.020 57 Q HA 0.154 4.494 4.340 0.000 0.000 0.198 57 Q C 2.182 178.194 176.000 0.020 0.000 0.974 57 Q CA 1.622 57.438 55.803 0.022 0.000 0.829 57 Q CB -1.159 27.591 28.738 0.021 0.000 0.894 57 Q HN 0.716 nan 8.270 nan 0.000 0.433 58 G N -0.818 107.995 108.800 0.020 0.000 3.651 58 G HA2 0.459 4.419 3.960 0.000 0.000 0.267 58 G HA3 0.459 4.419 3.960 0.000 0.000 0.267 58 G C 0.681 175.593 174.900 0.020 0.000 1.009 58 G CA 0.534 45.645 45.100 0.018 0.000 0.866 58 G HN 0.782 nan 8.290 nan 0.000 0.488 59 G N -0.323 108.493 108.800 0.026 0.000 2.491 59 G HA2 0.410 4.370 3.960 0.000 0.000 0.242 59 G HA3 0.410 4.370 3.960 0.000 0.000 0.242 59 G C 0.728 175.647 174.900 0.031 0.000 1.266 59 G CA 0.630 45.748 45.100 0.030 0.000 0.844 59 G HN 0.319 nan 8.290 nan 0.000 0.571 60 E N 0.228 120.446 120.200 0.031 0.000 2.299 60 E HA 0.272 4.622 4.350 0.000 0.000 0.193 60 E C 0.877 177.503 176.600 0.042 0.000 0.998 60 E CA 0.726 57.144 56.400 0.030 0.000 0.851 60 E CB 0.131 29.845 29.700 0.024 0.000 0.795 60 E HN 0.410 nan 8.360 nan 0.000 0.492 61 V N 1.130 121.080 119.914 0.060 0.000 2.555 61 V HA 0.615 4.735 4.120 0.000 0.000 0.302 61 V C -0.091 176.073 176.094 0.117 0.000 1.038 61 V CA -0.660 61.698 62.300 0.097 0.000 0.887 61 V CB 1.519 33.412 31.823 0.117 0.000 0.991 61 V HN 0.575 nan 8.190 nan 0.000 0.434 62 I N 0.919 121.543 120.570 0.090 0.000 2.934 62 I HA 0.957 5.128 4.170 0.000 0.000 0.306 62 I C 0.205 176.195 176.117 -0.211 0.000 1.110 62 I CA -0.913 60.387 61.300 0.000 0.000 1.019 62 I CB 2.420 40.398 38.000 -0.035 0.000 1.227 62 I HN 0.643 nan 8.210 nan 0.000 0.434 63 G N 4.321 112.773 108.800 -0.581 0.000 2.332 63 G HA2 0.624 4.584 3.960 0.000 0.000 0.310 63 G HA3 0.624 4.584 3.960 0.000 0.000 0.310 63 G C -0.816 173.684 174.900 -0.667 0.000 1.123 63 G CA -0.667 43.644 45.100 -1.315 0.000 0.873 63 G HN 0.536 nan 8.290 nan 0.000 0.460 64 L N 2.421 123.436 121.223 -0.347 0.000 2.317 64 L HA 0.345 4.685 4.340 0.000 0.000 0.281 64 L C -0.023 176.950 176.870 0.172 0.000 1.024 64 L CA -1.148 53.668 54.840 -0.041 0.000 0.810 64 L CB 2.132 44.170 42.059 -0.036 0.000 1.240 64 L HN 0.141 nan 8.230 nan 0.000 0.427 65 V N 3.915 123.957 119.914 0.212 0.000 2.470 65 V HA -0.000 4.120 4.120 0.000 0.000 0.276 65 V C 1.001 177.181 176.094 0.143 0.000 1.040 65 V CA -0.027 62.415 62.300 0.237 0.000 1.008 65 V CB 1.308 33.181 31.823 0.084 0.000 0.990 65 V HN 0.726 nan 8.190 nan 0.000 0.477 66 V N 1.870 121.886 119.914 0.169 0.000 3.523 66 V HA 0.377 4.497 4.120 0.000 0.000 0.255 66 V C 0.617 176.768 176.094 0.096 0.000 1.226 66 V CA 0.796 63.159 62.300 0.105 0.000 1.092 66 V CB 0.253 32.131 31.823 0.091 0.000 0.817 66 V HN 0.833 nan 8.190 nan 0.000 0.458 67 S N 0.225 116.012 115.700 0.144 0.000 2.588 67 S HA 0.841 5.311 4.470 0.000 0.000 0.269 67 S C -0.632 174.098 174.600 0.217 0.000 1.157 67 S CA 0.139 58.418 58.200 0.131 0.000 0.824 67 S CB 1.982 65.246 63.200 0.106 0.000 1.126 67 S HN 1.512 nan 8.310 nan 0.000 0.464 68 S N -0.209 115.607 115.700 0.194 0.000 2.565 68 S HA 0.929 5.399 4.470 0.000 0.000 0.269 68 S C -0.881 173.910 174.600 0.319 0.000 1.153 68 S CA -0.279 58.125 58.200 0.340 0.000 0.835 68 S CB 1.117 64.512 63.200 0.325 0.000 1.122 68 S HN 2.183 nan 8.310 nan 0.000 0.462 69 S N -0.675 115.293 115.700 0.447 0.000 2.615 69 S HA 0.860 5.331 4.470 0.000 0.000 0.269 69 S C -1.206 173.581 174.600 0.311 0.000 1.161 69 S CA -0.854 57.560 58.200 0.356 0.000 0.817 69 S CB 1.227 64.536 63.200 0.181 0.000 1.131 69 S HN 1.825 nan 8.310 nan 0.000 0.467 70 C N 1.112 120.468 119.300 0.092 0.000 3.006 70 C HA 0.671 5.131 4.460 0.000 0.000 0.359 70 C C -2.125 172.561 174.990 -0.507 0.000 1.103 70 C CA -0.300 58.538 59.018 -0.301 0.000 1.286 70 C CB 0.831 28.110 27.740 -0.768 0.000 1.694 70 C HN 0.969 nan 8.230 nan 0.000 0.511 71 D N 2.980 122.966 120.400 -0.692 0.000 2.362 71 D HA 0.401 5.041 4.640 0.000 0.000 0.247 71 D C -1.549 174.001 176.300 -1.250 0.000 1.050 71 D CA -0.071 53.489 54.000 -0.733 0.000 0.839 71 D CB 1.720 42.205 40.800 -0.524 0.000 1.283 71 D HN 0.554 nan 8.370 nan 0.000 0.477 72 Y N 1.193 121.054 120.300 -0.730 0.000 2.345 72 Y HA 0.209 4.759 4.550 0.000 0.000 0.331 72 Y C 0.474 176.068 175.900 -0.509 0.000 0.959 72 Y CA -0.833 56.863 58.100 -0.674 0.000 1.204 72 Y CB 0.795 38.954 38.460 -0.502 0.000 1.135 72 Y HN 0.306 nan 8.280 nan 0.000 0.477 73 F N 0.890 120.848 119.950 0.014 0.000 2.505 73 F HA 0.526 5.053 4.527 0.000 0.000 0.289 73 F C 1.020 176.825 175.800 0.008 0.000 1.101 73 F CA 0.014 58.018 58.000 0.007 0.000 1.446 73 F CB 0.196 39.194 39.000 -0.003 0.000 1.123 73 F HN 0.436 nan 8.300 nan 0.000 0.564 74 A N 0.051 122.969 122.820 0.163 0.000 2.594 74 A HA 0.621 4.941 4.320 0.000 0.000 0.296 74 A C -2.868 174.751 177.584 0.058 0.000 1.061 74 A CA -1.215 50.874 52.037 0.086 0.000 0.689 74 A CB 0.550 19.614 19.000 0.107 0.000 1.280 74 A HN -0.142 nan 8.150 nan 0.000 0.406 75 P HA 0.530 nan 4.420 nan 0.000 0.282 75 P C -0.183 177.145 177.300 0.047 0.000 1.249 75 P CA -0.184 62.868 63.100 -0.081 0.000 0.806 75 P CB 1.388 32.773 31.700 -0.525 0.000 0.984 76 V N -1.227 118.791 119.914 0.172 0.000 3.103 76 V HA 0.993 5.113 4.120 0.000 0.000 0.318 76 V C -0.679 175.555 176.094 0.233 0.000 1.114 76 V CA -1.369 61.036 62.300 0.176 0.000 1.020 76 V CB 1.414 33.321 31.823 0.140 0.000 1.085 76 V HN 0.776 nan 8.190 nan 0.000 0.446 77 A N 1.737 124.667 122.820 0.183 0.000 2.455 77 A HA 0.754 5.074 4.320 0.000 0.000 0.300 77 A C -0.945 176.709 177.584 0.116 0.000 1.040 77 A CA -0.600 51.535 52.037 0.164 0.000 0.697 77 A CB 1.323 20.411 19.000 0.146 0.000 1.265 77 A HN 1.508 nan 8.150 nan 0.000 0.407 78 F N 4.769 124.723 119.950 0.005 0.000 2.607 78 F HA 0.414 4.941 4.527 0.000 0.000 0.374 78 F C -1.432 174.377 175.800 0.016 0.000 1.104 78 F CA -0.928 57.078 58.000 0.011 0.000 1.296 78 F CB 1.016 40.009 39.000 -0.012 0.000 1.085 78 F HN 0.351 nan 8.300 nan 0.000 0.584 79 P HA 0.067 nan 4.420 nan 0.000 0.259 79 P C -0.877 176.206 177.300 -0.361 0.000 1.530 79 P CA 0.013 62.464 63.100 -1.083 0.000 1.022 79 P CB 0.157 31.207 31.700 -1.084 0.000 1.514 80 Q N 0.983 120.676 119.800 -0.178 0.000 2.428 80 Q HA 0.108 4.449 4.340 0.000 0.000 0.276 80 Q C 0.243 176.208 176.000 -0.058 0.000 1.059 80 Q CA 0.373 56.128 55.803 -0.080 0.000 0.923 80 Q CB 0.573 29.299 28.738 -0.020 0.000 1.283 80 Q HN 0.218 nan 8.270 nan 0.000 0.447 81 R N 2.054 122.527 120.500 -0.046 0.000 2.297 81 R HA 0.515 4.855 4.340 0.000 0.000 0.308 81 R C -0.202 176.077 176.300 -0.036 0.000 1.029 81 R CA -0.290 55.786 56.100 -0.040 0.000 0.929 81 R CB 0.257 30.537 30.300 -0.033 0.000 1.046 81 R HN 0.526 nan 8.270 nan 0.000 0.461 82 I N -1.911 118.619 120.570 -0.067 0.000 2.969 82 I HA 0.569 4.740 4.170 0.000 0.000 0.307 82 I C -0.572 175.501 176.117 -0.072 0.000 1.149 82 I CA -0.977 60.275 61.300 -0.079 0.000 1.008 82 I CB 2.487 40.373 38.000 -0.190 0.000 1.232 82 I HN 0.644 nan 8.210 nan 0.000 0.435 86 L N 0.891 121.965 121.223 -0.249 0.000 2.482 86 L HA 0.970 5.310 4.340 0.000 0.000 0.263 86 L C -0.286 176.590 176.870 0.010 0.000 0.957 86 L CA -0.719 54.071 54.840 -0.082 0.000 0.836 86 L CB 1.956 43.923 42.059 -0.152 0.000 1.324 86 L HN 1.011 nan 8.230 nan 0.000 0.406 87 R N 3.076 123.604 120.500 0.046 0.000 2.781 87 R HA 0.852 5.192 4.340 0.000 0.000 0.269 87 R C -1.908 174.363 176.300 -0.048 0.000 1.025 87 R CA -0.988 55.090 56.100 -0.037 0.000 0.914 87 R CB 1.717 31.970 30.300 -0.078 0.000 1.236 87 R HN 0.322 nan 8.270 nan 0.000 0.465 88 V N 1.517 121.382 119.914 -0.081 0.000 2.435 88 V HA 0.477 4.598 4.120 0.000 0.000 0.290 88 V C 0.626 176.651 176.094 -0.115 0.000 1.030 88 V CA 0.105 62.333 62.300 -0.120 0.000 0.881 88 V CB 1.133 32.879 31.823 -0.129 0.000 0.983 88 V HN 1.028 nan 8.190 nan 0.000 0.445 89 A N 5.505 128.248 122.820 -0.129 0.000 2.109 89 A HA 0.551 4.871 4.320 0.000 0.000 0.220 89 A C 1.399 178.925 177.584 -0.097 0.000 1.613 89 A CA 0.879 52.856 52.037 -0.100 0.000 0.620 89 A CB -0.301 18.649 19.000 -0.084 0.000 1.212 89 A HN 0.870 nan 8.150 nan 0.000 0.508 90 R N -0.535 119.904 120.500 -0.101 0.000 2.404 90 R HA 0.660 5.000 4.340 0.000 0.000 0.291 90 R C -0.990 175.245 176.300 -0.108 0.000 1.025 90 R CA -0.159 55.890 56.100 -0.086 0.000 0.991 90 R CB 0.175 30.438 30.300 -0.061 0.000 1.053 90 R HN 0.953 nan 8.270 nan 0.000 0.479 91 L N 2.244 123.418 121.223 -0.082 0.000 2.388 91 L HA 0.709 5.049 4.340 0.000 0.000 0.267 91 L C 0.449 177.289 176.870 -0.050 0.000 0.995 91 L CA -0.524 54.268 54.840 -0.080 0.000 0.864 91 L CB 1.565 43.577 42.059 -0.078 0.000 1.216 91 L HN 0.883 nan 8.230 nan 0.000 0.430 92 G N 1.967 110.746 108.800 -0.035 0.000 2.531 92 G HA2 0.353 4.313 3.960 0.000 0.000 0.281 92 G HA3 0.353 4.313 3.960 0.000 0.000 0.281 92 G C 0.666 175.559 174.900 -0.012 0.000 1.382 92 G CA 0.052 45.143 45.100 -0.016 0.000 1.045 92 G HN 0.713 nan 8.290 nan 0.000 0.533 93 N N -1.344 117.355 118.700 -0.001 0.000 2.216 93 N HA -0.037 4.703 4.740 0.000 0.000 0.183 93 N C 2.084 177.601 175.510 0.012 0.000 1.017 93 N CA 2.385 55.435 53.050 -0.001 0.000 0.861 93 N CB -0.190 38.299 38.487 0.003 0.000 0.986 93 N HN 0.910 nan 8.380 nan 0.000 0.428 94 S N -1.942 113.786 115.700 0.047 0.000 2.787 94 S HA 0.336 4.806 4.470 0.000 0.000 0.255 94 S C 0.182 174.900 174.600 0.197 0.000 1.051 94 S CA 0.642 58.902 58.200 0.100 0.000 1.124 94 S CB -0.395 62.857 63.200 0.087 0.000 1.104 94 S HN 0.960 nan 8.310 nan 0.000 0.623 95 S N -0.173 115.618 115.700 0.151 0.000 2.607 95 S HA 0.840 5.310 4.470 0.000 0.000 0.273 95 S C -1.315 173.339 174.600 0.090 0.000 1.148 95 S CA -0.561 57.748 58.200 0.183 0.000 0.833 95 S CB 1.666 64.931 63.200 0.109 0.000 1.130 95 S HN 0.881 nan 8.310 nan 0.000 0.470 96 V N 0.629 120.567 119.914 0.040 0.000 3.048 96 V HA 0.622 4.742 4.120 0.000 0.000 0.303 96 V C -1.839 174.028 176.094 -0.379 0.000 1.214 96 V CA -0.326 61.869 62.300 -0.175 0.000 0.984 96 V CB 2.085 33.777 31.823 -0.218 0.000 1.054 96 V HN 1.086 nan 8.190 nan 0.000 0.430 97 Q N 3.865 123.426 119.800 -0.398 0.000 2.333 97 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 97 Q C -2.044 173.703 176.000 -0.421 0.000 1.007 97 Q CA -0.555 55.046 55.803 -0.336 0.000 0.810 97 Q CB 1.709 30.356 28.738 -0.151 0.000 1.264 97 Q HN 0.767 nan 8.270 nan 0.000 0.452 98 Y N 1.327 121.420 120.300 -0.345 0.000 2.361 98 Y HA 0.363 4.913 4.550 0.000 0.000 0.332 98 Y C 0.054 175.780 175.900 -0.291 0.000 1.101 98 Y CA -0.620 57.255 58.100 -0.375 0.000 1.137 98 Y CB 1.446 39.504 38.460 -0.670 0.000 1.207 98 Y HN 0.468 nan 8.280 nan 0.000 0.463 99 E N 2.968 123.148 120.200 -0.034 0.000 2.199 99 E HA 0.632 4.982 4.350 0.000 0.000 0.269 99 E C -1.579 175.029 176.600 0.014 0.000 0.899 99 E CA -0.776 55.614 56.400 -0.016 0.000 0.772 99 E CB 2.007 31.725 29.700 0.031 0.000 1.155 99 E HN 0.422 nan 8.360 nan 0.000 0.408 100 L N 1.387 122.516 121.223 -0.158 0.000 2.371 100 L HA 0.800 5.140 4.340 0.000 0.000 0.262 100 L C -0.853 175.803 176.870 -0.357 0.000 1.006 100 L CA -0.676 53.958 54.840 -0.344 0.000 0.818 100 L CB 2.106 43.737 42.059 -0.714 0.000 1.354 100 L HN 0.600 nan 8.230 nan 0.000 0.415 101 A N 1.810 124.282 122.820 -0.580 0.000 2.475 101 A HA 0.827 5.147 4.320 0.000 0.000 0.301 101 A C -1.695 175.583 177.584 -0.511 0.000 1.059 101 A CA -0.495 51.203 52.037 -0.564 0.000 0.710 101 A CB 1.651 20.145 19.000 -0.844 0.000 1.288 101 A HN 0.706 nan 8.150 nan 0.000 0.408 102 L N 1.556 122.542 121.223 -0.396 0.000 2.295 102 L HA 0.850 5.190 4.340 0.000 0.000 0.285 102 L C -1.627 174.934 176.870 -0.516 0.000 1.035 102 L CA -0.488 54.206 54.840 -0.242 0.000 0.806 102 L CB 0.711 42.797 42.059 0.045 0.000 1.214 102 L HN 0.661 nan 8.230 nan 0.000 0.426 103 F N 3.902 123.883 119.950 0.052 0.000 2.579 103 F HA 0.500 5.027 4.527 0.000 0.000 0.324 103 F C -0.218 175.594 175.800 0.020 0.000 1.058 103 F CA -0.736 57.296 58.000 0.054 0.000 0.944 103 F CB 1.641 40.671 39.000 0.050 0.000 1.245 103 F HN 0.228 nan 8.300 nan 0.000 0.477 104 L N 1.258 122.612 121.223 0.218 0.000 2.375 104 L HA 0.230 4.570 4.340 0.000 0.000 0.271 104 L C 0.493 177.415 176.870 0.086 0.000 1.107 104 L CA -0.589 54.318 54.840 0.112 0.000 0.806 104 L CB 0.768 42.879 42.059 0.087 0.000 1.146 104 L HN 0.596 nan 8.230 nan 0.000 0.447 105 E N 1.917 122.136 120.200 0.031 0.000 2.900 105 E HA -0.136 4.215 4.350 0.000 0.000 0.259 105 E C 0.877 177.468 176.600 -0.015 0.000 0.918 105 E CA 0.968 57.364 56.400 -0.007 0.000 0.960 105 E CB 0.180 29.868 29.700 -0.020 0.000 0.908 105 E HN 0.884 nan 8.360 nan 0.000 0.511 106 G N 3.765 112.533 108.800 -0.054 0.000 2.283 106 G HA2 -0.333 3.627 3.960 0.000 0.000 0.280 106 G HA3 -0.333 3.627 3.960 0.000 0.000 0.280 106 G C 0.039 174.916 174.900 -0.039 0.000 1.029 106 G CA 0.480 45.540 45.100 -0.066 0.000 0.840 106 G HN 0.537 nan 8.290 nan 0.000 0.505 107 Q N -1.633 118.161 119.800 -0.009 0.000 2.312 107 Q HA 0.678 5.018 4.340 0.000 0.000 0.263 107 Q C 1.392 177.403 176.000 0.017 0.000 0.995 107 Q CA -0.187 55.638 55.803 0.037 0.000 0.853 107 Q CB 1.204 30.005 28.738 0.104 0.000 1.300 107 Q HN 0.420 nan 8.270 nan 0.000 0.448 108 R N 1.382 121.891 120.500 0.015 0.000 2.173 108 R HA 0.089 4.429 4.340 0.000 0.000 0.208 108 R C 0.846 177.236 176.300 0.149 0.000 1.035 108 R CA 1.521 57.608 56.100 -0.022 0.000 1.004 108 R CB -0.732 29.552 30.300 -0.026 0.000 0.917 108 R HN 0.726 nan 8.270 nan 0.000 0.462 109 E N 0.531 120.870 120.200 0.232 0.000 2.249 109 E HA 0.704 5.054 4.350 0.000 0.000 0.280 109 E C 0.101 176.950 176.600 0.416 0.000 1.016 109 E CA -0.299 56.268 56.400 0.277 0.000 0.830 109 E CB 1.037 nan 29.700 nan 0.000 1.081 109 E HN 0.994 nan 8.360 nan 0.000 0.395 110 A N 0.901 123.903 122.820 0.304 0.000 2.407 110 A HA 0.379 4.699 4.320 0.000 0.000 0.248 110 A C 1.341 179.002 177.584 0.128 0.000 1.082 110 A CA -0.048 51.896 52.037 -0.155 0.000 0.785 110 A CB 0.231 18.983 19.000 -0.413 0.000 1.020 110 A HN 0.904 nan 8.150 nan 0.000 0.489 111 C N 1.147 120.501 119.300 0.090 0.000 2.495 111 C HA 0.489 4.949 4.460 0.000 0.000 0.275 111 C C 1.383 176.504 174.990 0.218 0.000 1.392 111 C CA 1.056 60.199 59.018 0.208 0.000 1.766 111 C CB -1.387 26.455 27.740 0.170 0.000 1.933 111 C HN 1.018 nan 8.230 nan 0.000 0.519 112 A N -0.721 122.160 122.820 0.101 0.000 2.604 112 A HA 0.790 5.110 4.320 0.000 0.000 0.295 112 A C -1.472 176.030 177.584 -0.136 0.000 1.067 112 A CA 0.264 52.139 52.037 -0.271 0.000 0.683 112 A CB 0.620 19.457 19.000 -0.271 0.000 1.281 112 A HN 0.652 nan 8.150 nan 0.000 0.407 113 A N 0.094 122.753 122.820 -0.267 0.000 2.488 113 A HA 0.967 5.287 4.320 0.000 0.000 0.298 113 A C -0.025 177.523 177.584 -0.061 0.000 1.044 113 A CA 0.193 52.217 52.037 -0.022 0.000 0.693 113 A CB 1.370 20.512 19.000 0.236 0.000 1.272 113 A HN 2.555 nan 8.150 nan 0.000 0.402 114 G N 0.743 109.541 108.800 -0.005 0.000 2.772 114 G HA2 0.803 4.763 3.960 0.000 0.000 0.284 114 G HA3 0.803 4.763 3.960 0.000 0.000 0.284 114 G C -1.121 173.725 174.900 -0.090 0.000 1.217 114 G CA -0.204 44.910 45.100 0.023 0.000 0.831 114 G HN 1.323 nan 8.290 nan 0.000 0.523 115 R N -1.477 119.047 120.500 0.040 0.000 2.692 115 R HA 0.739 5.079 4.340 0.000 0.000 0.269 115 R C -1.630 174.844 176.300 0.289 0.000 1.030 115 R CA -0.872 55.250 56.100 0.036 0.000 0.882 115 R CB 1.694 32.017 30.300 0.040 0.000 1.250 115 R HN 1.207 nan 8.270 nan 0.000 0.465 116 F N -1.564 118.437 119.950 0.084 0.000 2.713 116 F HA 0.710 5.237 4.527 0.000 0.000 0.311 116 F C -1.982 173.922 175.800 0.175 0.000 1.141 116 F CA -1.203 56.885 58.000 0.146 0.000 0.939 116 F CB 1.443 40.546 39.000 0.173 0.000 1.325 116 F HN 0.205 nan 8.300 nan 0.000 0.453 117 V N 1.774 121.870 119.914 0.304 0.000 2.495 117 V HA 0.400 4.520 4.120 0.000 0.000 0.298 117 V C -0.882 175.396 176.094 0.306 0.000 1.031 117 V CA -0.441 61.949 62.300 0.149 0.000 0.871 117 V CB 1.484 33.379 31.823 0.121 0.000 0.988 117 V HN 0.909 nan 8.190 nan 0.000 0.432 118 H N 2.267 121.443 119.070 0.176 0.000 2.457 118 H HA 0.645 5.201 4.556 0.000 0.000 0.335 118 H C -0.842 174.490 175.328 0.005 0.000 1.115 118 H CA -0.762 55.346 56.048 0.100 0.000 1.219 118 H CB 2.066 31.852 29.762 0.040 0.000 1.471 118 H HN 0.445 nan 8.280 nan 0.000 0.491 119 V N 5.074 125.031 119.914 0.071 0.000 2.435 119 V HA 0.151 4.271 4.120 0.000 0.000 0.290 119 V C -0.516 175.495 176.094 -0.137 0.000 1.030 119 V CA -0.607 61.722 62.300 0.048 0.000 0.881 119 V CB 0.897 32.758 31.823 0.063 0.000 0.983 119 V HN 0.548 nan 8.190 nan 0.000 0.445 120 F N 4.607 124.572 119.950 0.025 0.000 2.411 120 F HA 0.603 5.130 4.527 0.000 0.000 0.350 120 F C 0.337 176.137 175.800 -0.000 0.000 1.114 120 F CA -0.369 57.626 58.000 -0.008 0.000 1.135 120 F CB 1.575 40.571 39.000 -0.007 0.000 1.120 120 F HN 0.392 nan 8.300 nan 0.000 0.495 121 V N 0.049 120.025 119.914 0.102 0.000 2.962 121 V HA 0.496 4.616 4.120 0.000 0.000 0.313 121 V C -0.339 175.793 176.094 0.063 0.000 1.099 121 V CA -1.209 61.130 62.300 0.064 0.000 0.971 121 V CB 1.773 33.609 31.823 0.022 0.000 1.028 121 V HN 0.725 nan 8.190 nan 0.000 0.430 122 E N 1.988 122.218 120.200 0.049 0.000 2.493 122 E HA 0.027 4.377 4.350 0.000 0.000 0.255 122 E C 1.093 177.709 176.600 0.027 0.000 0.999 122 E CA 0.224 56.646 56.400 0.037 0.000 0.934 122 E CB 0.633 30.350 29.700 0.029 0.000 0.940 122 E HN 0.748 nan 8.360 nan 0.000 0.473 123 R N 3.717 124.232 120.500 0.025 0.000 2.103 123 R HA -0.310 4.030 4.340 0.000 0.000 0.234 123 R C 2.483 178.790 176.300 0.012 0.000 1.132 123 R CA 2.559 58.669 56.100 0.016 0.000 0.925 123 R CB -0.282 30.028 30.300 0.017 0.000 0.842 123 R HN 0.602 nan 8.270 nan 0.000 0.430 124 R N 0.377 120.885 120.500 0.013 0.000 2.171 124 R HA -0.206 4.134 4.340 0.000 0.000 0.232 124 R C 2.343 178.649 176.300 0.010 0.000 1.116 124 R CA 2.711 58.817 56.100 0.011 0.000 0.901 124 R CB -2.113 28.194 30.300 0.011 0.000 0.850 124 R HN 0.694 nan 8.270 nan 0.000 0.431 125 S N -2.104 113.603 115.700 0.012 0.000 2.496 125 S HA 0.137 4.607 4.470 0.000 0.000 0.224 125 S C 1.216 175.823 174.600 0.012 0.000 0.996 125 S CA 1.078 59.284 58.200 0.011 0.000 0.927 125 S CB 0.089 63.297 63.200 0.013 0.000 0.774 125 S HN 0.995 nan 8.310 nan 0.000 0.524 126 S N -0.356 115.352 115.700 0.013 0.000 3.270 126 S HA -0.180 4.290 4.470 0.000 0.000 0.293 126 S C 0.591 175.202 174.600 0.017 0.000 1.278 126 S CA 0.933 59.140 58.200 0.012 0.000 1.038 126 S CB -2.404 60.800 63.200 0.008 0.000 1.218 126 S HN 1.242 nan 8.310 nan 0.000 0.659 127 R N 0.810 121.322 120.500 0.020 0.000 2.449 127 R HA 0.504 4.844 4.340 0.000 0.000 0.296 127 R C -2.318 174.003 176.300 0.035 0.000 1.047 127 R CA -1.046 55.069 56.100 0.025 0.000 1.018 127 R CB -1.066 29.247 30.300 0.022 0.000 0.962 127 R HN 0.288 nan 8.270 nan 0.000 0.428 128 P HA 0.145 nan 4.420 nan 0.000 0.265 128 P C -0.697 176.637 177.300 0.057 0.000 1.187 128 P CA -0.205 62.928 63.100 0.056 0.000 0.766 128 P CB 0.909 32.640 31.700 0.051 0.000 0.820 129 V N 2.088 122.050 119.914 0.079 0.000 2.925 129 V HA 0.589 4.709 4.120 0.000 0.000 0.311 129 V C -0.152 175.979 176.094 0.062 0.000 1.104 129 V CA -1.087 61.251 62.300 0.063 0.000 0.954 129 V CB 2.117 33.979 31.823 0.065 0.000 1.022 129 V HN 0.667 nan 8.190 nan 0.000 0.427 130 A N 4.507 127.344 122.820 0.029 0.000 2.540 130 A HA 0.367 4.688 4.320 0.000 0.000 0.239 130 A C 0.058 177.627 177.584 -0.025 0.000 1.061 130 A CA 0.162 52.201 52.037 0.005 0.000 0.758 130 A CB -0.303 18.693 19.000 -0.008 0.000 0.991 130 A HN 0.716 nan 8.150 nan 0.000 0.502 131 I N 4.044 124.568 120.570 -0.077 0.000 2.664 131 I HA 0.049 4.219 4.170 0.000 0.000 0.284 131 I C -1.718 174.294 176.117 -0.175 0.000 1.154 131 I CA -1.061 60.105 61.300 -0.222 0.000 1.402 131 I CB 0.077 37.864 38.000 -0.354 0.000 1.395 131 I HN 0.461 nan 8.210 nan 0.000 0.545 132 P HA -0.070 nan 4.420 nan 0.000 0.264 132 P C 0.763 177.994 177.300 -0.115 0.000 1.173 132 P CA 0.352 63.387 63.100 -0.109 0.000 0.761 132 P CB 0.596 32.241 31.700 -0.092 0.000 0.794 133 Q N 2.653 122.408 119.800 -0.075 0.000 2.045 133 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 133 Q C 2.315 178.275 176.000 -0.066 0.000 0.991 133 Q CA 2.847 58.611 55.803 -0.064 0.000 0.851 133 Q CB -2.090 26.623 28.738 -0.043 0.000 0.911 133 Q HN 0.665 nan 8.270 nan 0.000 0.418 134 E N 0.445 120.609 120.200 -0.060 0.000 2.160 134 E HA -0.035 4.315 4.350 0.000 0.000 0.195 134 E C 2.102 178.658 176.600 -0.072 0.000 0.991 134 E CA 1.390 57.756 56.400 -0.056 0.000 0.810 134 E CB -0.588 29.084 29.700 -0.046 0.000 0.742 134 E HN 0.725 nan 8.360 nan 0.000 0.466 135 L N -0.682 120.478 121.223 -0.105 0.000 2.044 135 L HA -0.095 4.245 4.340 0.000 0.000 0.205 135 L C 3.005 179.797 176.870 -0.131 0.000 1.075 135 L CA 1.181 55.939 54.840 -0.137 0.000 0.747 135 L CB -0.241 41.656 42.059 -0.269 0.000 0.903 135 L HN 0.308 nan 8.230 nan 0.000 0.435 136 R N 0.323 120.734 120.500 -0.148 0.000 2.103 136 R HA -0.228 4.113 4.340 0.000 0.000 0.242 136 R C 2.185 178.453 176.300 -0.054 0.000 1.142 136 R CA 1.914 57.948 56.100 -0.111 0.000 0.960 136 R CB -1.654 28.587 30.300 -0.099 0.000 0.858 136 R HN 0.729 nan 8.270 nan 0.000 0.439 137 D N -1.109 119.265 120.400 -0.042 0.000 2.117 137 D HA 0.045 4.685 4.640 0.000 0.000 0.197 137 D C 2.120 178.427 176.300 0.012 0.000 0.987 137 D CA 1.473 55.463 54.000 -0.017 0.000 0.829 137 D CB -0.638 40.150 40.800 -0.019 0.000 0.961 137 D HN 0.609 nan 8.370 nan 0.000 0.460 138 A N -0.126 122.698 122.820 0.007 0.000 1.933 138 A HA 0.292 4.612 4.320 0.000 0.000 0.218 138 A C 2.760 180.470 177.584 0.210 0.000 1.175 138 A CA 2.901 54.971 52.037 0.056 0.000 0.628 138 A CB -0.856 18.107 19.000 -0.063 0.000 0.814 138 A HN 1.284 nan 8.150 nan 0.000 0.444 139 L N -1.278 120.024 121.223 0.132 0.000 2.072 139 L HA 0.307 4.647 4.340 0.000 0.000 0.205 139 L C 2.911 179.812 176.870 0.051 0.000 1.079 139 L CA 2.371 57.284 54.840 0.121 0.000 0.752 139 L CB -2.117 39.961 42.059 0.033 0.000 0.906 139 L HN 0.649 nan 8.230 nan 0.000 0.436 140 A N -0.431 122.404 122.820 0.024 0.000 1.972 140 A HA 0.152 4.472 4.320 0.000 0.000 0.219 140 A C 2.703 180.301 177.584 0.022 0.000 1.169 140 A CA 1.828 53.868 52.037 0.005 0.000 0.635 140 A CB -0.869 18.128 19.000 -0.006 0.000 0.810 140 A HN 1.342 nan 8.150 nan 0.000 0.446 141 A N -0.680 122.175 122.820 0.058 0.000 2.121 141 A HA 0.122 4.442 4.320 0.000 0.000 0.218 141 A C 1.771 179.391 177.584 0.060 0.000 1.154 141 A CA 1.036 53.117 52.037 0.073 0.000 0.679 141 A CB -0.429 18.639 19.000 0.113 0.000 0.795 141 A HN 0.463 nan 8.150 nan 0.000 0.458 142 L N -0.489 120.753 121.223 0.033 0.000 2.611 142 L HA 0.078 4.418 4.340 0.000 0.000 0.229 142 L C 0.979 177.822 176.870 -0.045 0.000 1.137 142 L CA -0.154 54.665 54.840 -0.036 0.000 0.901 142 L CB -0.125 41.853 42.059 -0.134 0.000 1.098 142 L HN 0.473 nan 8.230 nan 0.000 0.456 143 Q N 0.000 119.782 119.800 -0.031 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 143 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 143 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481