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 1hqz_1_4 DATA FIRST_RESID 2 DATA SEQUENCE ALEPIDYTTH SREIDAEYLK IVRGSDPDTT WLIISPNAKK EYEPESTGSS DATA SEQUENCE FHDFLQLFDE TKVQYGLARV SPPGSDVEKI IIIGWCPDSA PLKTRASFAA DATA SEQUENCE NFAAVANNLF KGYHVQVTAR DEDDLDENEL LMKISNA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 L N 0.229 121.465 121.223 0.023 0.000 2.131 3 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 3 L C 0.542 177.428 176.870 0.027 0.000 1.092 3 L CA 1.085 55.938 54.840 0.022 0.000 0.759 3 L CB 0.026 42.100 42.059 0.026 0.000 0.903 3 L HN 0.666 nan 8.230 nan 0.000 0.435 4 E N 0.544 120.768 120.200 0.039 0.000 3.108 4 E HA 0.261 4.611 4.350 -0.000 0.000 0.228 4 E C -2.346 174.280 176.600 0.043 0.000 1.176 4 E CA -1.745 54.685 56.400 0.050 0.000 0.881 4 E CB 0.899 30.647 29.700 0.080 0.000 1.354 4 E HN 0.077 nan 8.360 nan 0.000 0.400 5 P HA 0.051 nan 4.420 nan 0.000 0.265 5 P C 0.468 177.741 177.300 -0.045 0.000 1.193 5 P CA -0.061 63.020 63.100 -0.031 0.000 0.765 5 P CB 1.170 32.837 31.700 -0.055 0.000 0.823 6 I N 2.187 122.699 120.570 -0.098 0.000 2.634 6 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 6 I C 0.165 176.102 176.117 -0.298 0.000 1.124 6 I CA 0.196 61.406 61.300 -0.150 0.000 1.417 6 I CB 0.431 38.274 38.000 -0.261 0.000 1.396 6 I HN 0.251 nan 8.210 nan 0.000 0.571 7 D N 6.684 126.994 120.400 -0.150 0.000 2.461 7 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 7 D C -0.607 175.649 176.300 -0.073 0.000 1.094 7 D CA -0.360 53.525 54.000 -0.192 0.000 0.868 7 D CB 0.508 41.288 40.800 -0.034 0.000 1.062 7 D HN 0.408 nan 8.370 nan 0.000 0.530 8 Y N 1.163 121.444 120.300 -0.031 0.000 2.660 8 Y HA 0.255 4.805 4.550 -0.000 0.000 0.254 8 Y C 1.478 177.375 175.900 -0.006 0.000 1.176 8 Y CA -0.107 57.985 58.100 -0.014 0.000 1.195 8 Y CB -0.443 37.919 38.460 -0.163 0.000 1.190 8 Y HN 0.199 nan 8.280 nan 0.000 0.535 9 T N -5.003 109.585 114.554 0.057 0.000 3.042 9 T HA -0.021 4.329 4.350 -0.000 0.000 0.245 9 T C 1.589 176.290 174.700 0.003 0.000 1.029 9 T CA 1.083 63.219 62.100 0.061 0.000 1.120 9 T CB -0.754 68.105 68.868 -0.015 0.000 0.917 9 T HN 0.179 nan 8.240 nan 0.000 0.467 10 T N 1.547 116.050 114.554 -0.085 0.000 2.737 10 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 10 T C 0.817 175.334 174.700 -0.305 0.000 1.040 10 T CA 1.385 63.345 62.100 -0.234 0.000 1.142 10 T CB -0.364 68.273 68.868 -0.384 0.000 0.861 10 T HN 0.538 nan 8.240 nan 0.000 0.456 11 H N 0.231 119.361 119.070 0.100 0.000 2.481 11 H HA 0.373 4.929 4.556 -0.000 0.000 0.273 11 H C 1.736 177.138 175.328 0.123 0.000 1.145 11 H CA 0.005 56.116 56.048 0.106 0.000 0.964 11 H CB 0.011 29.844 29.762 0.118 0.000 1.722 11 H HN 0.384 nan 8.280 nan 0.000 0.573 12 S N 0.735 116.542 115.700 0.179 0.000 2.399 12 S HA -0.226 4.244 4.470 -0.000 0.000 0.231 12 S C 2.158 176.848 174.600 0.150 0.000 1.022 12 S CA 0.990 59.286 58.200 0.160 0.000 0.983 12 S CB -0.002 63.272 63.200 0.123 0.000 0.803 12 S HN 0.583 nan 8.310 nan 0.000 0.480 13 R N 1.630 122.213 120.500 0.137 0.000 2.073 13 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 13 R C 1.874 178.250 176.300 0.127 0.000 1.120 13 R CA 1.504 57.675 56.100 0.119 0.000 0.967 13 R CB -0.596 29.762 30.300 0.096 0.000 0.862 13 R HN 0.363 nan 8.270 nan 0.000 0.436 14 E N 1.168 121.454 120.200 0.143 0.000 2.072 14 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 14 E C 1.992 178.683 176.600 0.151 0.000 0.985 14 E CA 1.503 57.978 56.400 0.124 0.000 0.801 14 E CB -0.128 29.635 29.700 0.105 0.000 0.750 14 E HN 0.360 nan 8.360 nan 0.000 0.452 15 I N 1.184 121.872 120.570 0.196 0.000 2.252 15 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 15 I C 1.472 177.746 176.117 0.261 0.000 1.102 15 I CA 1.082 62.527 61.300 0.242 0.000 1.385 15 I CB -0.239 37.913 38.000 0.254 0.000 1.064 15 I HN 0.070 nan 8.210 nan 0.000 0.414 16 D N 1.165 121.699 120.400 0.224 0.000 2.144 16 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 16 D C 2.252 178.687 176.300 0.224 0.000 0.984 16 D CA 1.451 55.612 54.000 0.267 0.000 0.834 16 D CB -0.186 40.733 40.800 0.199 0.000 0.955 16 D HN 0.324 nan 8.370 nan 0.000 0.465 17 A N 1.396 124.304 122.820 0.147 0.000 1.883 17 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 17 A C 2.043 179.669 177.584 0.071 0.000 1.186 17 A CA 1.424 53.513 52.037 0.088 0.000 0.624 17 A CB -0.331 18.707 19.000 0.064 0.000 0.822 17 A HN 0.043 nan 8.150 nan 0.000 0.444 18 E N -1.172 119.085 120.200 0.095 0.000 2.106 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 18 E C 1.815 178.461 176.600 0.077 0.000 0.984 18 E CA 1.370 57.805 56.400 0.058 0.000 0.806 18 E CB -0.650 29.091 29.700 0.069 0.000 0.750 18 E HN 0.805 nan 8.360 nan 0.000 0.458 19 Y N 1.654 121.974 120.300 0.034 0.000 2.145 19 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 19 Y C 2.127 178.026 175.900 -0.001 0.000 1.145 19 Y CA 1.341 59.448 58.100 0.013 0.000 1.148 19 Y CB -0.506 38.030 38.460 0.126 0.000 0.981 19 Y HN -0.071 nan 8.280 nan 0.000 0.507 20 L N 0.081 121.192 121.223 -0.186 0.000 2.046 20 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 20 L C 2.462 179.208 176.870 -0.208 0.000 1.077 20 L CA 1.713 56.381 54.840 -0.286 0.000 0.747 20 L CB -0.528 41.472 42.059 -0.098 0.000 0.896 20 L HN 0.152 nan 8.230 nan 0.000 0.432 21 K N 0.153 120.480 120.400 -0.123 0.000 2.103 21 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 21 K C 2.002 178.526 176.600 -0.127 0.000 1.048 21 K CA 1.341 57.566 56.287 -0.105 0.000 0.930 21 K CB -0.165 32.285 32.500 -0.084 0.000 0.716 21 K HN 0.274 nan 8.250 nan 0.000 0.444 22 I N 0.640 121.120 120.570 -0.149 0.000 2.162 22 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 22 I C 2.375 178.400 176.117 -0.153 0.000 1.076 22 I CA 1.099 62.316 61.300 -0.138 0.000 1.353 22 I CB -0.472 37.455 38.000 -0.121 0.000 1.063 22 I HN 0.014 nan 8.210 nan 0.000 0.408 23 V N -1.061 118.699 119.914 -0.256 0.000 2.626 23 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 23 V C 2.323 178.322 176.094 -0.158 0.000 1.067 23 V CA 1.410 63.581 62.300 -0.216 0.000 1.081 23 V CB -0.774 30.837 31.823 -0.353 0.000 0.686 23 V HN 0.254 nan 8.190 nan 0.000 0.468 24 R N 1.245 121.642 120.500 -0.171 0.000 2.297 24 R HA 0.341 4.681 4.340 -0.000 0.000 0.197 24 R C 1.711 177.962 176.300 -0.082 0.000 0.943 24 R CA 0.405 56.437 56.100 -0.113 0.000 1.038 24 R CB -0.652 29.581 30.300 -0.111 0.000 0.957 24 R HN 0.782 nan 8.270 nan 0.000 0.484 25 G N 0.525 109.274 108.800 -0.085 0.000 2.341 25 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 25 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 25 G C 0.504 175.369 174.900 -0.058 0.000 1.021 25 G CA 0.818 45.880 45.100 -0.065 0.000 0.905 25 G HN 0.444 nan 8.290 nan 0.000 0.508 26 S N -1.517 114.144 115.700 -0.065 0.000 2.634 26 S HA 0.398 4.868 4.470 -0.000 0.000 0.221 26 S C 0.278 174.847 174.600 -0.053 0.000 0.952 26 S CA 0.522 58.690 58.200 -0.054 0.000 0.930 26 S CB 0.682 63.851 63.200 -0.053 0.000 0.780 26 S HN 0.542 nan 8.310 nan 0.000 0.498 27 D N 0.541 120.905 120.400 -0.060 0.000 2.354 27 D HA 0.373 5.013 4.640 -0.000 0.000 0.230 27 D C -2.500 173.761 176.300 -0.065 0.000 1.361 27 D CA -1.710 52.253 54.000 -0.062 0.000 0.992 27 D CB 1.794 42.550 40.800 -0.073 0.000 1.409 27 D HN -0.170 nan 8.370 nan 0.000 0.573 28 P HA -0.105 nan 4.420 nan 0.000 0.217 28 P C 0.536 177.804 177.300 -0.052 0.000 1.151 28 P CA 0.994 64.069 63.100 -0.042 0.000 0.849 28 P CB 0.367 32.049 31.700 -0.030 0.000 0.787 29 D N -1.992 118.367 120.400 -0.067 0.000 2.312 29 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 29 D C 0.204 176.410 176.300 -0.156 0.000 0.964 29 D CA 1.099 55.045 54.000 -0.089 0.000 0.877 29 D CB -0.439 40.312 40.800 -0.083 0.000 0.924 29 D HN 0.159 nan 8.370 nan 0.000 0.515 30 T N -0.283 114.174 114.554 -0.161 0.000 3.060 30 T HA 0.266 4.615 4.350 -0.000 0.000 0.367 30 T C 0.926 175.511 174.700 -0.190 0.000 1.229 30 T CA -0.433 61.526 62.100 -0.236 0.000 1.104 30 T CB 1.179 69.928 68.868 -0.198 0.000 1.083 30 T HN 0.039 nan 8.240 nan 0.000 0.524 31 T N -1.255 113.179 114.554 -0.201 0.000 3.040 31 T HA 0.262 4.612 4.350 -0.000 0.000 0.266 31 T C 0.248 174.937 174.700 -0.018 0.000 1.005 31 T CA -0.646 61.408 62.100 -0.076 0.000 0.906 31 T CB 0.270 69.148 68.868 0.016 0.000 1.082 31 T HN 0.731 nan 8.240 nan 0.000 0.531 32 W N 0.398 121.594 121.300 -0.174 0.000 3.118 32 W HA 0.773 5.433 4.660 -0.000 0.000 0.328 32 W C -2.721 173.692 176.519 -0.177 0.000 1.239 32 W CA -1.658 55.491 57.345 -0.327 0.000 1.176 32 W CB 1.109 30.167 29.460 -0.670 0.000 1.433 32 W HN 0.078 nan 8.180 nan 0.000 0.562 33 L N 2.675 124.083 121.223 0.309 0.000 2.434 33 L HA 0.772 5.112 4.340 -0.000 0.000 0.260 33 L C -1.789 175.395 176.870 0.523 0.000 0.983 33 L CA -0.958 54.072 54.840 0.316 0.000 0.820 33 L CB 2.288 44.412 42.059 0.108 0.000 1.361 33 L HN 0.499 nan 8.230 nan 0.000 0.410 34 I N 5.298 126.148 120.570 0.467 0.000 2.512 34 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 34 I C -0.521 175.822 176.117 0.376 0.000 1.069 34 I CA -0.615 60.925 61.300 0.399 0.000 1.056 34 I CB 1.836 39.887 38.000 0.085 0.000 1.229 34 I HN 0.625 nan 8.210 nan 0.000 0.429 35 I N 2.489 123.372 120.570 0.521 0.000 2.498 35 I HA 0.768 4.938 4.170 -0.000 0.000 0.301 35 I C -0.196 176.233 176.117 0.521 0.000 0.984 35 I CA -0.214 61.399 61.300 0.522 0.000 1.204 35 I CB 1.932 40.324 38.000 0.653 0.000 1.362 35 I HN 0.477 nan 8.210 nan 0.000 0.471 36 S N 4.765 120.633 115.700 0.280 0.000 2.556 36 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 36 S C -2.921 171.403 174.600 -0.460 0.000 1.135 36 S CA -1.299 56.884 58.200 -0.028 0.000 0.858 36 S CB 2.260 65.475 63.200 0.025 0.000 1.114 36 S HN 0.644 nan 8.310 nan 0.000 0.468 37 P HA 0.229 nan 4.420 nan 0.000 0.276 37 P C -0.838 176.328 177.300 -0.224 0.000 1.235 37 P CA -0.277 62.417 63.100 -0.676 0.000 0.772 37 P CB 0.267 31.611 31.700 -0.592 0.000 0.871 38 N N 2.559 121.200 118.700 -0.098 0.000 2.374 38 N HA 0.175 4.915 4.740 -0.000 0.000 0.284 38 N C 1.419 176.923 175.510 -0.009 0.000 1.280 38 N CA -0.281 52.751 53.050 -0.029 0.000 0.963 38 N CB -0.846 37.653 38.487 0.020 0.000 1.141 38 N HN 0.292 nan 8.380 nan 0.000 0.565 39 A N -0.494 122.331 122.820 0.009 0.000 1.940 39 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 39 A C 1.443 179.042 177.584 0.024 0.000 1.176 39 A CA 1.444 53.489 52.037 0.014 0.000 0.631 39 A CB -0.729 18.281 19.000 0.016 0.000 0.814 39 A HN 0.713 nan 8.150 nan 0.000 0.446 40 K N -0.360 120.065 120.400 0.041 0.000 2.551 40 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 40 K C -0.450 176.180 176.600 0.050 0.000 1.033 40 K CA 0.028 56.342 56.287 0.045 0.000 1.187 40 K CB 0.002 32.535 32.500 0.055 0.000 0.900 40 K HN 0.438 nan 8.250 nan 0.000 0.499 41 K N 1.236 121.662 120.400 0.043 0.000 3.096 41 K HA -0.209 4.111 4.320 -0.000 0.000 0.266 41 K C -1.149 175.516 176.600 0.108 0.000 1.043 41 K CA 0.876 57.198 56.287 0.059 0.000 0.758 41 K CB -1.429 31.114 32.500 0.073 0.000 1.260 41 K HN 0.426 nan 8.250 nan 0.000 0.481 42 E N 0.348 120.616 120.200 0.113 0.000 2.187 42 E HA 0.271 4.621 4.350 -0.000 0.000 0.268 42 E C -0.778 175.976 176.600 0.257 0.000 0.896 42 E CA -0.906 55.616 56.400 0.203 0.000 0.766 42 E CB 0.858 30.671 29.700 0.189 0.000 1.142 42 E HN 0.040 nan 8.360 nan 0.000 0.408 43 Y N 2.354 122.785 120.300 0.219 0.000 2.309 43 Y HA 0.132 4.682 4.550 -0.000 0.000 0.327 43 Y C 0.730 176.801 175.900 0.284 0.000 1.172 43 Y CA 0.126 58.374 58.100 0.246 0.000 1.280 43 Y CB 0.837 39.448 38.460 0.251 0.000 1.234 43 Y HN 0.491 nan 8.280 nan 0.000 0.512 44 E N 2.651 123.028 120.200 0.295 0.000 2.445 44 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 44 E C -3.221 173.488 176.600 0.182 0.000 1.018 44 E CA -2.847 53.669 56.400 0.193 0.000 0.816 44 E CB 1.885 31.545 29.700 -0.067 0.000 1.356 44 E HN 0.149 nan 8.360 nan 0.000 0.462 45 P HA 0.008 nan 4.420 nan 0.000 0.267 45 P C -0.255 177.101 177.300 0.093 0.000 1.205 45 P CA 0.358 63.548 63.100 0.150 0.000 0.765 45 P CB 0.832 32.596 31.700 0.107 0.000 0.828 46 E N 2.315 122.583 120.200 0.114 0.000 2.206 46 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 46 E C -0.184 176.452 176.600 0.059 0.000 0.935 46 E CA 0.340 56.780 56.400 0.066 0.000 0.875 46 E CB 0.454 30.191 29.700 0.063 0.000 0.841 46 E HN 0.512 nan 8.360 nan 0.000 0.477 47 S N -0.582 115.180 115.700 0.103 0.000 2.570 47 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 47 S C -0.481 174.112 174.600 -0.011 0.000 1.149 47 S CA -0.537 57.714 58.200 0.086 0.000 0.837 47 S CB 1.776 65.100 63.200 0.207 0.000 1.124 47 S HN 0.193 nan 8.310 nan 0.000 0.465 48 T N -2.071 112.242 114.554 -0.401 0.000 2.843 48 T HA 0.963 5.313 4.350 -0.000 0.000 0.302 48 T C -0.006 173.795 174.700 -1.497 0.000 1.232 48 T CA -0.331 61.183 62.100 -0.978 0.000 1.009 48 T CB 1.245 69.818 68.868 -0.492 0.000 1.254 48 T HN 1.907 nan 8.240 nan 0.000 0.504 49 G N -0.340 107.247 108.800 -2.021 0.000 2.428 49 G HA2 0.497 4.457 3.960 -0.000 0.000 0.304 49 G HA3 0.497 4.457 3.960 -0.000 0.000 0.304 49 G C 0.062 174.436 174.900 -0.877 0.000 1.303 49 G CA -0.005 44.391 45.100 -1.173 0.000 0.825 49 G HN 1.420 nan 8.290 nan 0.000 0.484 50 S N -1.843 113.777 115.700 -0.132 0.000 2.549 50 S HA 0.385 4.855 4.470 -0.000 0.000 0.225 50 S C 0.995 175.794 174.600 0.332 0.000 1.039 50 S CA 0.931 59.169 58.200 0.063 0.000 0.942 50 S CB 0.545 63.755 63.200 0.017 0.000 0.881 50 S HN 1.205 nan 8.310 nan 0.000 0.503 51 S N 1.214 117.213 115.700 0.499 0.000 2.430 51 S HA 0.441 4.911 4.470 -0.000 0.000 0.289 51 S C 0.409 175.279 174.600 0.449 0.000 1.143 51 S CA -0.786 57.671 58.200 0.428 0.000 1.067 51 S CB -0.014 63.371 63.200 0.309 0.000 0.964 51 S HN 0.307 nan 8.310 nan 0.000 0.485 52 F N 5.676 125.755 119.950 0.215 0.000 2.161 52 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 52 F C 2.330 178.196 175.800 0.110 0.000 1.089 52 F CA 2.281 60.360 58.000 0.132 0.000 1.282 52 F CB -0.499 38.581 39.000 0.134 0.000 1.010 52 F HN 0.939 nan 8.300 nan 0.000 0.485 53 H N 0.225 119.332 119.070 0.061 0.000 2.319 53 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 53 H C 1.657 176.894 175.328 -0.152 0.000 1.092 53 H CA 2.201 58.213 56.048 -0.060 0.000 1.302 53 H CB -0.438 29.343 29.762 0.031 0.000 1.373 53 H HN 0.217 nan 8.280 nan 0.000 0.497 54 D N 0.199 120.686 120.400 0.146 0.000 2.117 54 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 54 D C 2.150 178.224 176.300 -0.378 0.000 0.987 54 D CA 0.838 54.857 54.000 0.031 0.000 0.829 54 D CB -0.920 40.014 40.800 0.224 0.000 0.961 54 D HN 0.325 nan 8.370 nan 0.000 0.460 55 F N 1.854 121.226 119.950 -0.963 0.000 2.063 55 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 55 F C 2.004 177.208 175.800 -0.994 0.000 1.109 55 F CA 1.373 58.347 58.000 -1.709 0.000 1.212 55 F CB -0.627 37.341 39.000 -1.719 0.000 0.973 55 F HN -0.090 nan 8.300 nan 0.000 0.480 56 L N -0.278 120.422 121.223 -0.871 0.000 2.349 56 L HA -0.201 4.139 4.340 -0.000 0.000 0.220 56 L C 1.777 178.340 176.870 -0.512 0.000 1.130 56 L CA 1.225 55.639 54.840 -0.711 0.000 0.791 56 L CB -0.707 40.978 42.059 -0.623 0.000 0.918 56 L HN 0.375 nan 8.230 nan 0.000 0.444 57 Q N -0.707 118.790 119.800 -0.506 0.000 2.247 57 Q HA 0.178 4.518 4.340 -0.000 0.000 0.211 57 Q C 1.319 177.092 176.000 -0.378 0.000 0.861 57 Q CA -0.054 55.534 55.803 -0.358 0.000 0.949 57 Q CB 0.669 29.263 28.738 -0.240 0.000 1.115 57 Q HN 0.512 nan 8.270 nan 0.000 0.507 58 L N 0.287 121.152 121.223 -0.596 0.000 2.700 58 L HA 0.287 4.627 4.340 -0.000 0.000 0.234 58 L C -0.160 176.282 176.870 -0.713 0.000 1.156 58 L CA -0.041 54.464 54.840 -0.559 0.000 0.946 58 L CB -0.024 41.740 42.059 -0.491 0.000 1.216 58 L HN 0.122 nan 8.230 nan 0.000 0.493 59 F N 0.481 119.994 119.950 -0.727 0.000 2.399 59 F HA 0.152 4.679 4.527 0.000 0.000 0.342 59 F C 1.004 176.420 175.800 -0.640 0.000 1.106 59 F CA -0.367 57.034 58.000 -0.998 0.000 1.196 59 F CB 0.673 38.379 39.000 -2.158 0.000 1.163 59 F HN -0.096 nan 8.300 nan 0.000 0.547 60 D N 2.896 123.189 120.400 -0.178 0.000 2.295 60 D HA 0.012 4.652 4.640 -0.000 0.000 0.248 60 D C 0.763 177.280 176.300 0.361 0.000 1.154 60 D CA -0.160 53.876 54.000 0.060 0.000 0.857 60 D CB 1.022 41.858 40.800 0.060 0.000 1.117 60 D HN 0.809 nan 8.370 nan 0.000 0.468 61 E N 1.150 121.535 120.200 0.308 0.000 2.516 61 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 61 E C 0.734 177.428 176.600 0.157 0.000 1.069 61 E CA 0.565 57.167 56.400 0.336 0.000 0.876 61 E CB -0.114 29.709 29.700 0.206 0.000 0.843 61 E HN 0.362 nan 8.360 nan 0.000 0.530 62 T N -2.201 112.437 114.554 0.139 0.000 3.092 62 T HA 0.275 4.625 4.350 -0.000 0.000 0.258 62 T C 0.193 174.936 174.700 0.071 0.000 1.031 62 T CA -0.590 61.550 62.100 0.067 0.000 0.925 62 T CB 0.151 69.045 68.868 0.043 0.000 1.036 62 T HN -0.048 nan 8.240 nan 0.000 0.544 63 K N 0.663 121.146 120.400 0.139 0.000 2.469 63 K HA 0.629 4.949 4.320 -0.000 0.000 0.254 63 K C -1.396 175.319 176.600 0.191 0.000 0.939 63 K CA -0.906 55.458 56.287 0.129 0.000 0.812 63 K CB 3.075 35.638 32.500 0.106 0.000 1.301 63 K HN -0.102 nan 8.250 nan 0.000 0.433 64 V N 3.380 123.374 119.914 0.133 0.000 2.508 64 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 64 V C -0.195 176.030 176.094 0.217 0.000 1.041 64 V CA 0.142 62.502 62.300 0.101 0.000 1.016 64 V CB 0.763 32.671 31.823 0.142 0.000 0.984 64 V HN 0.698 nan 8.190 nan 0.000 0.478 65 Q N 3.550 123.434 119.800 0.140 0.000 2.544 65 Q HA 0.644 4.984 4.340 -0.000 0.000 0.291 65 Q C -1.931 173.954 176.000 -0.193 0.000 1.068 65 Q CA -0.846 55.082 55.803 0.209 0.000 0.785 65 Q CB 2.995 31.968 28.738 0.392 0.000 1.481 65 Q HN 0.666 nan 8.270 nan 0.000 0.430 66 Y N -0.954 119.684 120.300 0.563 0.000 2.421 66 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 66 Y C 0.179 176.510 175.900 0.719 0.000 0.996 66 Y CA -0.904 57.522 58.100 0.544 0.000 1.046 66 Y CB 2.441 41.157 38.460 0.426 0.000 1.226 66 Y HN 0.704 nan 8.280 nan 0.000 0.445 67 G N 1.958 111.278 108.800 0.867 0.000 2.481 67 G HA2 0.679 4.639 3.960 -0.000 0.000 0.315 67 G HA3 0.679 4.639 3.960 -0.000 0.000 0.315 67 G C -2.278 173.026 174.900 0.674 0.000 1.231 67 G CA -0.794 44.844 45.100 0.897 0.000 0.968 67 G HN 0.485 nan 8.290 nan 0.000 0.482 68 L N 1.051 122.464 121.223 0.317 0.000 2.438 68 L HA 0.862 5.202 4.340 -0.000 0.000 0.270 68 L C -0.366 176.425 176.870 -0.131 0.000 0.972 68 L CA -0.572 54.262 54.840 -0.010 0.000 0.831 68 L CB 1.777 43.506 42.059 -0.550 0.000 1.273 68 L HN 0.942 nan 8.230 nan 0.000 0.405 69 A N 4.800 127.561 122.820 -0.097 0.000 2.486 69 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 69 A C -1.237 176.342 177.584 -0.009 0.000 1.048 69 A CA -0.744 51.200 52.037 -0.155 0.000 0.696 69 A CB 1.513 20.299 19.000 -0.355 0.000 1.278 69 A HN 0.703 nan 8.150 nan 0.000 0.405 70 R N 2.009 122.499 120.500 -0.016 0.000 2.255 70 R HA 0.652 4.992 4.340 -0.000 0.000 0.326 70 R C -1.486 174.777 176.300 -0.062 0.000 0.986 70 R CA -0.125 55.966 56.100 -0.016 0.000 0.847 70 R CB 0.892 31.180 30.300 -0.021 0.000 1.111 70 R HN 0.534 nan 8.270 nan 0.000 0.452 71 V N 2.024 121.867 119.914 -0.118 0.000 3.040 71 V HA 0.371 4.491 4.120 -0.000 0.000 0.312 71 V C -0.641 175.358 176.094 -0.158 0.000 1.115 71 V CA -0.900 61.271 62.300 -0.215 0.000 0.998 71 V CB 2.151 33.655 31.823 -0.531 0.000 1.042 71 V HN 0.763 nan 8.190 nan 0.000 0.433 72 S N 3.266 118.881 115.700 -0.142 0.000 2.532 72 S HA 0.569 5.039 4.470 -0.000 0.000 0.318 72 S C -2.441 172.099 174.600 -0.101 0.000 1.083 72 S CA -1.343 56.798 58.200 -0.099 0.000 1.131 72 S CB 0.839 64.001 63.200 -0.062 0.000 0.973 72 S HN 0.582 nan 8.310 nan 0.000 0.468 73 P HA 0.068 nan 4.420 nan 0.000 0.269 73 P C -2.583 174.693 177.300 -0.040 0.000 1.200 73 P CA -0.746 62.312 63.100 -0.071 0.000 0.779 73 P CB -0.191 31.477 31.700 -0.054 0.000 0.841 74 P HA -0.003 nan 4.420 nan 0.000 0.261 74 P C 0.475 177.774 177.300 -0.002 0.000 1.203 74 P CA 0.913 64.014 63.100 0.001 0.000 0.767 74 P CB -0.106 31.605 31.700 0.018 0.000 0.785 75 G N 2.153 110.951 108.800 -0.003 0.000 2.248 75 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.263 75 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.263 75 G C 0.040 174.934 174.900 -0.011 0.000 1.082 75 G CA 0.177 45.274 45.100 -0.004 0.000 0.863 75 G HN 0.916 nan 8.290 nan 0.000 0.495 76 S N -1.862 113.827 115.700 -0.017 0.000 2.819 76 S HA 0.842 5.312 4.470 -0.000 0.000 0.299 76 S C 0.350 174.934 174.600 -0.027 0.000 1.192 76 S CA 0.424 58.610 58.200 -0.024 0.000 0.847 76 S CB 2.020 65.200 63.200 -0.033 0.000 1.224 76 S HN 0.567 nan 8.310 nan 0.000 0.537 77 D N -0.371 120.010 120.400 -0.032 0.000 2.680 77 D HA 0.115 4.755 4.640 -0.000 0.000 0.295 77 D C 0.471 176.745 176.300 -0.043 0.000 1.097 77 D CA 0.347 54.328 54.000 -0.032 0.000 0.952 77 D CB -0.713 40.071 40.800 -0.027 0.000 1.491 77 D HN 0.398 nan 8.370 nan 0.000 0.486 78 V N 1.736 121.620 119.914 -0.051 0.000 2.928 78 V HA 0.016 4.136 4.120 -0.000 0.000 0.307 78 V C 0.394 176.438 176.094 -0.083 0.000 1.105 78 V CA 0.556 62.816 62.300 -0.067 0.000 1.223 78 V CB 0.372 32.148 31.823 -0.079 0.000 0.930 78 V HN 0.141 nan 8.190 nan 0.000 0.499 79 E N 3.304 123.450 120.200 -0.091 0.000 2.187 79 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 79 E C -0.901 175.617 176.600 -0.135 0.000 0.896 79 E CA -0.990 55.355 56.400 -0.093 0.000 0.766 79 E CB 1.825 31.490 29.700 -0.059 0.000 1.142 79 E HN 0.439 nan 8.360 nan 0.000 0.408 80 K N 2.021 122.343 120.400 -0.131 0.000 2.267 80 K HA 0.523 4.843 4.320 -0.000 0.000 0.246 80 K C -0.422 176.257 176.600 0.131 0.000 0.954 80 K CA -0.916 55.290 56.287 -0.135 0.000 0.824 80 K CB 1.625 34.019 32.500 -0.178 0.000 1.167 80 K HN 0.418 nan 8.250 nan 0.000 0.431 81 I N 2.681 123.537 120.570 0.476 0.000 2.354 81 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 81 I C 0.222 176.529 176.117 0.318 0.000 0.989 81 I CA -0.792 60.692 61.300 0.307 0.000 1.188 81 I CB 1.068 39.220 38.000 0.253 0.000 1.342 81 I HN 0.523 nan 8.210 nan 0.000 0.457 82 I N 7.741 128.469 120.570 0.262 0.000 2.474 82 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 82 I C -0.680 175.644 176.117 0.345 0.000 1.005 82 I CA -0.760 60.731 61.300 0.318 0.000 1.113 82 I CB 1.815 40.019 38.000 0.339 0.000 1.289 82 I HN 0.530 nan 8.210 nan 0.000 0.436 83 I N 5.546 126.320 120.570 0.340 0.000 2.603 83 I HA 0.590 4.760 4.170 -0.000 0.000 0.300 83 I C -1.268 175.143 176.117 0.490 0.000 1.017 83 I CA -0.774 60.774 61.300 0.414 0.000 1.098 83 I CB 2.042 40.240 38.000 0.330 0.000 1.279 83 I HN 0.436 nan 8.210 nan 0.000 0.437 84 I N 3.762 124.648 120.570 0.528 0.000 2.466 84 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 84 I C 0.280 176.438 176.117 0.069 0.000 1.026 84 I CA -0.597 60.881 61.300 0.297 0.000 1.078 84 I CB 2.165 40.251 38.000 0.143 0.000 1.249 84 I HN 0.845 nan 8.210 nan 0.000 0.429 85 G N 6.150 114.693 108.800 -0.429 0.000 2.428 85 G HA2 0.168 4.128 3.960 -0.000 0.000 0.320 85 G HA3 0.168 4.128 3.960 -0.000 0.000 0.320 85 G C -1.091 173.583 174.900 -0.376 0.000 1.098 85 G CA -0.325 44.287 45.100 -0.814 0.000 0.984 85 G HN 0.672 nan 8.290 nan 0.000 0.444 86 W N 4.402 125.330 121.300 -0.620 0.000 2.308 86 W HA 0.465 5.125 4.660 0.000 0.000 0.311 86 W C -1.207 174.916 176.519 -0.658 0.000 1.088 86 W CA -1.244 55.691 57.345 -0.683 0.000 1.309 86 W CB 1.502 30.532 29.460 -0.716 0.000 1.229 86 W HN 0.366 nan 8.180 nan 0.000 0.427 87 C N 11.279 129.842 119.300 -1.228 0.000 2.647 87 C HA 0.397 4.857 4.460 -0.000 0.000 0.273 87 C C -1.972 172.411 174.990 -1.011 0.000 1.088 87 C CA -1.850 56.501 59.018 -1.113 0.000 1.529 87 C CB -0.085 26.722 27.740 -1.556 0.000 1.810 87 C HN 0.463 nan 8.230 nan 0.000 0.422 88 P HA 0.289 nan 4.420 nan 0.000 0.282 88 P C 0.206 177.267 177.300 -0.400 0.000 1.249 88 P CA 0.234 62.887 63.100 -0.746 0.000 0.806 88 P CB 1.244 32.572 31.700 -0.619 0.000 0.984 89 D N 0.730 120.942 120.400 -0.313 0.000 2.158 89 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 89 D C 1.645 177.864 176.300 -0.135 0.000 0.995 89 D CA 1.706 55.587 54.000 -0.199 0.000 0.846 89 D CB -0.504 40.200 40.800 -0.161 0.000 0.941 89 D HN 0.289 nan 8.370 nan 0.000 0.456 90 S N -0.175 115.457 115.700 -0.113 0.000 2.607 90 S HA 0.199 4.669 4.470 -0.000 0.000 0.224 90 S C 0.839 175.410 174.600 -0.048 0.000 0.969 90 S CA 0.016 58.179 58.200 -0.062 0.000 0.927 90 S CB 0.015 63.195 63.200 -0.033 0.000 0.772 90 S HN 0.340 nan 8.310 nan 0.000 0.533 91 A N 2.564 125.340 122.820 -0.074 0.000 2.366 91 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 91 A C -2.523 175.043 177.584 -0.030 0.000 1.084 91 A CA -1.468 50.544 52.037 -0.042 0.000 0.794 91 A CB -0.338 18.623 19.000 -0.066 0.000 1.034 91 A HN 0.085 nan 8.150 nan 0.000 0.491 92 P HA 0.001 nan 4.420 nan 0.000 0.262 92 P C 1.001 178.302 177.300 0.002 0.000 1.182 92 P CA -0.178 62.925 63.100 0.005 0.000 0.761 92 P CB 0.372 32.086 31.700 0.023 0.000 0.795 93 L N 5.708 126.928 121.223 -0.005 0.000 2.010 93 L HA -0.283 4.057 4.340 -0.000 0.000 0.219 93 L C 1.860 178.737 176.870 0.012 0.000 1.077 93 L CA 2.138 56.974 54.840 -0.006 0.000 0.773 93 L CB -0.816 41.240 42.059 -0.006 0.000 0.892 93 L HN 0.295 nan 8.230 nan 0.000 0.436 94 K N -1.265 119.149 120.400 0.022 0.000 2.097 94 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 94 K C 1.927 178.562 176.600 0.058 0.000 1.049 94 K CA 1.830 58.138 56.287 0.036 0.000 0.933 94 K CB -0.463 32.057 32.500 0.033 0.000 0.717 94 K HN 0.711 nan 8.250 nan 0.000 0.442 95 T N -0.826 113.769 114.554 0.069 0.000 2.821 95 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 95 T C 1.898 176.672 174.700 0.123 0.000 1.046 95 T CA 0.660 62.828 62.100 0.112 0.000 1.139 95 T CB -0.121 68.825 68.868 0.129 0.000 0.871 95 T HN 0.149 nan 8.240 nan 0.000 0.454 96 R N 1.158 121.696 120.500 0.062 0.000 2.148 96 R HA 0.232 4.572 4.340 -0.000 0.000 0.227 96 R C 2.771 179.124 176.300 0.089 0.000 1.103 96 R CA 1.053 57.174 56.100 0.036 0.000 0.983 96 R CB -0.476 29.791 30.300 -0.055 0.000 0.874 96 R HN 0.537 nan 8.270 nan 0.000 0.451 97 A N 0.103 122.966 122.820 0.072 0.000 2.167 97 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 97 A C 1.665 179.306 177.584 0.095 0.000 1.151 97 A CA 0.936 53.015 52.037 0.070 0.000 0.735 97 A CB 0.175 19.200 19.000 0.043 0.000 0.802 97 A HN 0.129 nan 8.150 nan 0.000 0.467 98 S N -1.494 114.279 115.700 0.122 0.000 2.539 98 S HA 0.149 4.619 4.470 -0.000 0.000 0.221 98 S C 1.097 175.794 174.600 0.161 0.000 0.987 98 S CA -0.288 57.981 58.200 0.114 0.000 0.929 98 S CB -0.368 62.890 63.200 0.096 0.000 0.832 98 S HN 0.591 nan 8.310 nan 0.000 0.492 99 F N 3.765 123.759 119.950 0.074 0.000 2.043 99 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 99 F C 2.360 178.261 175.800 0.168 0.000 1.121 99 F CA 1.652 59.718 58.000 0.111 0.000 1.199 99 F CB -0.876 38.140 39.000 0.026 0.000 0.968 99 F HN 0.237 nan 8.300 nan 0.000 0.478 100 A N 0.423 123.225 122.820 -0.029 0.000 1.917 100 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 100 A C 2.440 179.951 177.584 -0.120 0.000 1.182 100 A CA 2.487 54.452 52.037 -0.121 0.000 0.633 100 A CB -1.717 17.310 19.000 0.046 0.000 0.819 100 A HN 0.636 nan 8.150 nan 0.000 0.448 101 A N 0.045 122.834 122.820 -0.052 0.000 1.877 101 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 101 A C 1.944 179.482 177.584 -0.076 0.000 1.186 101 A CA 1.737 53.745 52.037 -0.050 0.000 0.620 101 A CB -0.616 18.374 19.000 -0.017 0.000 0.822 101 A HN 0.574 nan 8.150 nan 0.000 0.443 102 N N -1.132 117.532 118.700 -0.060 0.000 2.270 102 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 102 N C 1.415 176.827 175.510 -0.163 0.000 1.016 102 N CA 1.126 54.125 53.050 -0.084 0.000 0.870 102 N CB -0.448 38.044 38.487 0.008 0.000 0.979 102 N HN 0.479 nan 8.380 nan 0.000 0.431 103 F N 2.196 121.910 119.950 -0.393 0.000 2.163 103 F HA 0.082 4.609 4.527 -0.000 0.000 0.297 103 F C 2.233 177.838 175.800 -0.326 0.000 1.094 103 F CA 0.599 58.353 58.000 -0.409 0.000 1.290 103 F CB -0.767 37.815 39.000 -0.697 0.000 1.017 103 F HN -0.018 nan 8.300 nan 0.000 0.483 104 A N 0.396 123.068 122.820 -0.247 0.000 1.908 104 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 104 A C 2.485 179.938 177.584 -0.219 0.000 1.181 104 A CA 2.095 53.969 52.037 -0.270 0.000 0.627 104 A CB -1.502 17.401 19.000 -0.163 0.000 0.818 104 A HN 0.449 nan 8.150 nan 0.000 0.445 105 A N -0.666 122.056 122.820 -0.164 0.000 1.873 105 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 105 A C 2.238 179.699 177.584 -0.204 0.000 1.186 105 A CA 1.722 53.695 52.037 -0.107 0.000 0.616 105 A CB -1.016 17.974 19.000 -0.017 0.000 0.823 105 A HN 0.393 nan 8.150 nan 0.000 0.442 106 V N -0.029 119.683 119.914 -0.336 0.000 2.287 106 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 106 V C 3.057 178.866 176.094 -0.474 0.000 1.053 106 V CA 2.111 64.046 62.300 -0.610 0.000 1.027 106 V CB -1.196 30.158 31.823 -0.781 0.000 0.646 106 V HN 0.623 nan 8.190 nan 0.000 0.447 107 A N 0.085 122.689 122.820 -0.361 0.000 1.930 107 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 107 A C 2.029 179.598 177.584 -0.024 0.000 1.175 107 A CA 1.910 53.791 52.037 -0.260 0.000 0.627 107 A CB -0.472 18.198 19.000 -0.549 0.000 0.815 107 A HN 0.624 nan 8.150 nan 0.000 0.443 108 N N -0.133 118.504 118.700 -0.106 0.000 2.368 108 N HA -0.027 4.713 4.740 -0.000 0.000 0.176 108 N C 0.749 176.206 175.510 -0.090 0.000 1.021 108 N CA 0.968 53.985 53.050 -0.055 0.000 0.888 108 N CB -0.183 38.267 38.487 -0.062 0.000 0.995 108 N HN 0.513 nan 8.380 nan 0.000 0.437 109 N N -0.141 118.455 118.700 -0.173 0.000 2.273 109 N HA 0.075 4.815 4.740 -0.000 0.000 0.192 109 N C 1.250 176.532 175.510 -0.380 0.000 1.132 109 N CA 0.022 52.952 53.050 -0.200 0.000 0.887 109 N CB 0.961 39.387 38.487 -0.101 0.000 1.048 109 N HN 0.121 nan 8.380 nan 0.000 0.490 110 L N -0.732 120.145 121.223 -0.577 0.000 2.670 110 L HA 0.417 4.757 4.340 -0.000 0.000 0.177 110 L C 0.048 176.589 176.870 -0.548 0.000 1.181 110 L CA 0.731 55.111 54.840 -0.766 0.000 0.856 110 L CB -0.205 41.054 42.059 -1.333 0.000 1.205 110 L HN -0.130 nan 8.230 nan 0.000 0.506 111 F N 2.305 121.993 119.950 -0.437 0.000 2.733 111 F HA 0.224 4.751 4.527 -0.000 0.000 0.344 111 F C 0.439 176.250 175.800 0.018 0.000 1.179 111 F CA -0.761 57.067 58.000 -0.287 0.000 1.316 111 F CB -0.330 38.646 39.000 -0.039 0.000 1.577 111 F HN -0.005 nan 8.300 nan 0.000 0.591 112 K N 0.143 120.623 120.400 0.133 0.000 2.319 112 K HA 0.274 4.594 4.320 -0.000 0.000 0.265 112 K C 1.134 177.859 176.600 0.207 0.000 1.000 112 K CA 0.693 57.081 56.287 0.168 0.000 0.943 112 K CB 0.697 33.243 32.500 0.077 0.000 0.950 112 K HN 0.594 nan 8.250 nan 0.000 0.485 113 G N 1.227 110.018 108.800 -0.016 0.000 2.176 113 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 113 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 113 G C -0.136 174.588 174.900 -0.294 0.000 0.986 113 G CA 0.384 45.403 45.100 -0.136 0.000 0.643 113 G HN 0.688 nan 8.290 nan 0.000 0.522 114 Y N -0.494 119.736 120.300 -0.116 0.000 2.457 114 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 114 Y C 1.129 176.850 175.900 -0.299 0.000 1.240 114 Y CA 0.222 58.251 58.100 -0.118 0.000 1.437 114 Y CB 0.461 38.951 38.460 0.051 0.000 1.328 114 Y HN 0.141 nan 8.280 nan 0.000 0.588 115 H N 0.821 120.001 119.070 0.183 0.000 2.681 115 H HA 0.411 4.967 4.556 -0.000 0.000 0.268 115 H C -0.670 174.788 175.328 0.216 0.000 0.967 115 H CA 0.375 56.480 56.048 0.096 0.000 1.233 115 H CB 0.718 30.515 29.762 0.059 0.000 1.445 115 H HN 0.435 nan 8.280 nan 0.000 0.494 116 V N 1.156 121.324 119.914 0.423 0.000 2.638 116 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 116 V C -0.741 175.546 176.094 0.323 0.000 1.052 116 V CA -0.974 61.528 62.300 0.337 0.000 0.885 116 V CB 2.488 34.466 31.823 0.258 0.000 0.999 116 V HN 0.217 nan 8.190 nan 0.000 0.424 117 Q N 2.810 122.753 119.800 0.239 0.000 2.333 117 Q HA 0.807 5.147 4.340 -0.000 0.000 0.267 117 Q C -1.969 174.176 176.000 0.242 0.000 1.012 117 Q CA -0.422 55.468 55.803 0.145 0.000 0.824 117 Q CB 2.354 31.061 28.738 -0.051 0.000 1.290 117 Q HN 0.601 nan 8.270 nan 0.000 0.449 118 V N 2.440 122.562 119.914 0.347 0.000 2.841 118 V HA 0.485 4.605 4.120 -0.000 0.000 0.310 118 V C -0.580 175.689 176.094 0.291 0.000 1.090 118 V CA -0.663 61.803 62.300 0.278 0.000 0.930 118 V CB 2.412 34.355 31.823 0.200 0.000 1.014 118 V HN 0.845 nan 8.190 nan 0.000 0.425 119 T N 3.453 118.132 114.554 0.209 0.000 2.823 119 T HA 0.827 5.177 4.350 -0.000 0.000 0.279 119 T C -0.308 174.357 174.700 -0.058 0.000 0.998 119 T CA -0.198 61.974 62.100 0.121 0.000 0.994 119 T CB 1.558 70.569 68.868 0.238 0.000 0.960 119 T HN 1.077 nan 8.240 nan 0.000 0.448 120 A N 2.550 125.232 122.820 -0.231 0.000 2.549 120 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 120 A C 0.457 177.681 177.584 -0.600 0.000 1.061 120 A CA -0.944 50.918 52.037 -0.292 0.000 0.690 120 A CB 1.438 20.345 19.000 -0.154 0.000 1.287 120 A HN 0.908 nan 8.150 nan 0.000 0.402 121 R N 0.141 120.282 120.500 -0.598 0.000 2.369 121 R HA 0.388 4.728 4.340 -0.000 0.000 0.210 121 R C -0.308 175.440 176.300 -0.920 0.000 0.881 121 R CA 1.053 56.663 56.100 -0.817 0.000 1.031 121 R CB 0.268 30.256 30.300 -0.519 0.000 1.184 121 R HN 0.671 nan 8.270 nan 0.000 0.581 122 D N -1.320 118.765 120.400 -0.525 0.000 2.677 122 D HA 0.111 4.751 4.640 -0.000 0.000 0.298 122 D C 0.139 176.499 176.300 0.100 0.000 1.250 122 D CA -0.855 53.033 54.000 -0.187 0.000 0.888 122 D CB 0.523 41.246 40.800 -0.129 0.000 1.397 122 D HN -0.145 nan 8.370 nan 0.000 0.461 123 E N 0.106 120.406 120.200 0.167 0.000 2.114 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 123 E C 0.886 177.486 176.600 0.000 0.000 1.008 123 E CA 1.458 57.899 56.400 0.068 0.000 0.810 123 E CB -0.234 29.478 29.700 0.019 0.000 0.739 123 E HN 0.525 nan 8.360 nan 0.000 0.456 124 D N 0.977 121.369 120.400 -0.013 0.000 2.218 124 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 124 D C 1.044 177.325 176.300 -0.031 0.000 0.976 124 D CA 0.799 54.783 54.000 -0.027 0.000 0.853 124 D CB -0.087 40.694 40.800 -0.033 0.000 0.939 124 D HN 0.213 nan 8.370 nan 0.000 0.481 125 D N -0.028 120.348 120.400 -0.040 0.000 2.355 125 D HA 0.022 4.662 4.640 -0.000 0.000 0.218 125 D C 0.990 177.270 176.300 -0.033 0.000 1.004 125 D CA 0.180 54.153 54.000 -0.045 0.000 0.880 125 D CB 0.585 41.333 40.800 -0.087 0.000 0.911 125 D HN 0.262 nan 8.370 nan 0.000 0.528 126 L N 1.225 122.424 121.223 -0.039 0.000 3.100 126 L HA 0.209 4.548 4.340 -0.000 0.000 0.259 126 L C -0.043 176.777 176.870 -0.082 0.000 1.316 126 L CA -0.572 54.223 54.840 -0.075 0.000 0.992 126 L CB 0.478 42.451 42.059 -0.142 0.000 1.390 126 L HN -0.269 nan 8.230 nan 0.000 0.550 127 D N 0.653 121.030 120.400 -0.038 0.000 2.401 127 D HA -0.083 4.557 4.640 -0.000 0.000 0.254 127 D C 1.364 177.661 176.300 -0.006 0.000 1.192 127 D CA 0.286 54.269 54.000 -0.028 0.000 0.885 127 D CB 1.016 41.815 40.800 -0.001 0.000 1.147 127 D HN 0.310 nan 8.370 nan 0.000 0.478 128 E N 3.247 123.427 120.200 -0.033 0.000 2.065 128 E HA -0.357 3.993 4.350 -0.000 0.000 0.201 128 E C 1.207 177.891 176.600 0.140 0.000 1.016 128 E CA 1.263 57.683 56.400 0.034 0.000 0.818 128 E CB 0.095 29.798 29.700 0.006 0.000 0.749 128 E HN 0.552 nan 8.360 nan 0.000 0.453 129 N N 0.165 118.924 118.700 0.097 0.000 2.120 129 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 129 N C 1.730 177.297 175.510 0.096 0.000 1.024 129 N CA 0.995 54.104 53.050 0.098 0.000 0.852 129 N CB -0.136 38.392 38.487 0.069 0.000 1.003 129 N HN 0.249 nan 8.380 nan 0.000 0.424 130 E N 1.351 121.598 120.200 0.079 0.000 2.023 130 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 130 E C 2.317 178.982 176.600 0.108 0.000 1.003 130 E CA 0.675 57.121 56.400 0.076 0.000 0.809 130 E CB -0.483 29.251 29.700 0.057 0.000 0.755 130 E HN 0.370 nan 8.360 nan 0.000 0.449 131 L N 0.632 121.943 121.223 0.147 0.000 2.013 131 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 131 L C 2.745 179.739 176.870 0.206 0.000 1.073 131 L CA 0.977 55.947 54.840 0.217 0.000 0.753 131 L CB -0.598 41.659 42.059 0.331 0.000 0.890 131 L HN 0.141 nan 8.230 nan 0.000 0.432 132 L N -0.971 120.377 121.223 0.207 0.000 2.127 132 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 132 L C 2.623 179.534 176.870 0.068 0.000 1.089 132 L CA 1.371 56.278 54.840 0.111 0.000 0.757 132 L CB -0.281 41.846 42.059 0.114 0.000 0.899 132 L HN 0.369 nan 8.230 nan 0.000 0.434 133 M N -1.084 118.563 119.600 0.078 0.000 2.288 133 M HA -0.143 4.337 4.480 -0.000 0.000 0.266 133 M C 2.152 178.489 176.300 0.062 0.000 1.072 133 M CA 1.411 56.746 55.300 0.058 0.000 1.132 133 M CB -0.112 32.521 32.600 0.056 0.000 1.386 133 M HN 0.077 nan 8.290 nan 0.000 0.432 134 K N 0.726 121.176 120.400 0.084 0.000 2.097 134 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 134 K C 1.746 178.398 176.600 0.087 0.000 1.050 134 K CA 1.151 57.493 56.287 0.092 0.000 0.938 134 K CB -0.177 32.395 32.500 0.120 0.000 0.718 134 K HN 0.319 nan 8.250 nan 0.000 0.442 135 I N 0.956 121.573 120.570 0.079 0.000 2.361 135 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 135 I C 1.978 178.106 176.117 0.018 0.000 1.133 135 I CA 0.953 62.281 61.300 0.047 0.000 1.413 135 I CB -0.212 37.782 38.000 -0.011 0.000 1.073 135 I HN 0.057 nan 8.210 nan 0.000 0.424 136 S N 0.694 116.405 115.700 0.018 0.000 2.419 136 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 136 S C 1.045 175.654 174.600 0.015 0.000 1.016 136 S CA 0.816 59.020 58.200 0.007 0.000 0.974 136 S CB -0.317 62.891 63.200 0.013 0.000 0.786 136 S HN 0.421 nan 8.310 nan 0.000 0.492 137 N N 2.035 120.755 118.700 0.033 0.000 3.259 137 N HA 0.476 5.216 4.740 -0.000 0.000 0.308 137 N C -0.273 175.265 175.510 0.047 0.000 1.334 137 N CA 0.106 53.180 53.050 0.039 0.000 1.202 137 N CB 0.314 38.832 38.487 0.051 0.000 1.485 137 N HN 0.342 nan 8.380 nan 0.000 0.549 138 A N 0.000 122.835 122.820 0.024 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 52.049 52.037 0.020 0.000 0.836 138 A CB 0.000 19.032 19.000 0.053 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486