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 3p4p_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 1.484 116.040 114.554 0.004 0.000 2.681 2 T HA 0.386 4.736 4.350 0.000 0.000 0.333 2 T C 0.873 175.577 174.700 0.006 0.000 1.049 2 T CA 0.118 62.221 62.100 0.005 0.000 1.002 2 T CB 0.386 69.257 68.868 0.005 0.000 1.161 2 T HN 0.797 nan 8.240 nan 0.000 0.519 3 K N -0.437 119.967 120.400 0.007 0.000 2.402 3 K HA 0.174 4.494 4.320 0.000 0.000 0.204 3 K C 0.590 177.197 176.600 0.012 0.000 1.056 3 K CA -0.316 55.976 56.287 0.008 0.000 1.069 3 K CB 0.423 32.928 32.500 0.007 0.000 0.888 3 K HN 0.600 nan 8.250 nan 0.000 0.546 4 R N 1.922 122.430 120.500 0.013 0.000 2.265 4 R HA 0.169 4.509 4.340 0.000 0.000 0.314 4 R C -0.544 175.769 176.300 0.022 0.000 1.053 4 R CA -0.453 55.657 56.100 0.017 0.000 0.931 4 R CB 0.653 30.962 30.300 0.016 0.000 1.024 4 R HN -0.201 nan 8.270 nan 0.000 0.457 5 K N 5.432 125.851 120.400 0.031 0.000 2.300 5 K HA 0.273 4.593 4.320 0.000 0.000 0.264 5 K C -2.152 174.484 176.600 0.060 0.000 1.083 5 K CA -1.816 54.495 56.287 0.040 0.000 0.958 5 K CB 0.919 33.449 32.500 0.049 0.000 1.318 5 K HN 0.486 nan 8.250 nan 0.000 0.448 6 P HA 0.044 nan 4.420 nan 0.000 0.279 6 P C -1.399 175.958 177.300 0.095 0.000 1.318 6 P CA -0.288 62.851 63.100 0.066 0.000 0.819 6 P CB -0.023 31.699 31.700 0.037 0.000 0.927 7 Y N 4.229 124.528 120.300 -0.002 0.000 2.402 7 Y HA 0.306 4.856 4.550 0.000 0.000 0.333 7 Y C -0.338 175.561 175.900 -0.002 0.000 1.076 7 Y CA -0.256 57.843 58.100 -0.001 0.000 1.299 7 Y CB 0.637 39.096 38.460 -0.000 0.000 1.197 7 Y HN 0.124 nan 8.280 nan 0.000 0.517 8 V N 7.752 127.603 119.914 -0.105 0.000 2.581 8 V HA 0.531 4.651 4.120 0.000 0.000 0.303 8 V C -0.481 175.575 176.094 -0.063 0.000 1.041 8 V CA -0.947 61.343 62.300 -0.017 0.000 0.907 8 V CB 1.845 33.632 31.823 -0.060 0.000 0.994 8 V HN 0.687 nan 8.190 nan 0.000 0.442 9 R N 4.221 124.779 120.500 0.095 0.000 2.573 9 R HA 0.606 4.946 4.340 0.000 0.000 0.272 9 R C -2.402 173.923 176.300 0.041 0.000 1.009 9 R CA -1.531 54.644 56.100 0.125 0.000 1.059 9 R CB 0.229 30.635 30.300 0.176 0.000 1.112 9 R HN 0.528 nan 8.270 nan 0.000 0.517 10 P HA 0.176 nan 4.420 nan 0.000 0.291 10 P C -1.009 176.319 177.300 0.047 0.000 1.340 10 P CA -0.200 62.919 63.100 0.031 0.000 0.799 10 P CB 0.880 32.599 31.700 0.032 0.000 0.917 11 M N 3.665 123.286 119.600 0.035 0.000 2.664 11 M HA 0.104 4.584 4.480 0.000 0.000 0.332 11 M C 0.652 177.012 176.300 0.100 0.000 1.354 11 M CA -0.266 55.063 55.300 0.049 0.000 1.399 11 M CB 0.104 32.686 32.600 -0.030 0.000 1.224 11 M HN 0.453 nan 8.290 nan 0.000 0.479 12 T N 0.452 115.082 114.554 0.125 0.000 2.701 12 T HA 0.094 4.444 4.350 0.000 0.000 0.303 12 T C 1.374 176.198 174.700 0.207 0.000 1.030 12 T CA 0.114 62.287 62.100 0.122 0.000 1.010 12 T CB 0.848 69.756 68.868 0.067 0.000 1.007 12 T HN 0.762 nan 8.240 nan 0.000 0.532 13 S N 0.374 116.167 115.700 0.154 0.000 2.383 13 S HA -0.102 4.368 4.470 0.000 0.000 0.229 13 S C 1.414 176.088 174.600 0.122 0.000 1.030 13 S CA 1.256 59.568 58.200 0.186 0.000 1.002 13 S CB -1.430 61.846 63.200 0.126 0.000 0.829 13 S HN 1.202 nan 8.310 nan 0.000 0.467 14 T N -0.122 114.402 114.554 -0.050 0.000 3.598 14 T HA 0.361 4.711 4.350 0.000 0.000 0.343 14 T C 0.812 175.282 174.700 -0.383 0.000 1.697 14 T CA -0.812 61.036 62.100 -0.420 0.000 1.247 14 T CB -0.584 68.026 68.868 -0.430 0.000 1.210 14 T HN 0.737 nan 8.240 nan 0.000 0.820 15 W N 2.117 123.273 121.300 -0.239 0.000 2.640 15 W HA 0.142 4.803 4.660 0.000 0.000 0.271 15 W C 1.693 178.152 176.519 -0.099 0.000 1.218 15 W CA -0.203 57.064 57.345 -0.130 0.000 1.382 15 W CB -0.919 28.508 29.460 -0.055 0.000 1.067 15 W HN 0.640 nan 8.180 nan 0.000 0.590 16 W N 2.734 123.214 121.300 -1.367 0.000 2.392 16 W HA -0.021 4.639 4.660 0.000 0.000 0.279 16 W C 1.603 177.939 176.519 -0.305 0.000 1.225 16 W CA 1.044 57.614 57.345 -1.290 0.000 1.233 16 W CB -1.254 27.275 29.460 -1.551 0.000 1.122 16 W HN -0.013 nan 8.180 nan 0.000 0.561 17 K N 1.827 121.497 120.400 -1.217 0.000 2.362 17 K HA -0.185 4.135 4.320 0.000 0.000 0.200 17 K C 2.263 178.664 176.600 -0.333 0.000 1.046 17 K CA 1.328 56.987 56.287 -1.047 0.000 0.952 17 K CB -0.210 31.480 32.500 -1.350 0.000 0.753 17 K HN 0.103 nan 8.250 nan 0.000 0.466 18 K N 0.861 121.203 120.400 -0.096 0.000 2.002 18 K HA -0.113 4.207 4.320 0.000 0.000 0.209 18 K C 0.499 177.138 176.600 0.064 0.000 1.048 18 K CA 1.254 57.571 56.287 0.049 0.000 0.930 18 K CB -0.062 32.563 32.500 0.209 0.000 0.714 18 K HN 0.240 nan 8.250 nan 0.000 0.438 19 L N -3.625 117.683 121.223 0.142 0.000 2.422 19 L HA 0.466 4.806 4.340 0.000 0.000 0.264 19 L C -2.451 174.470 176.870 0.084 0.000 0.984 19 L CA -2.305 52.566 54.840 0.051 0.000 0.819 19 L CB 2.058 44.087 42.059 -0.049 0.000 1.330 19 L HN -0.214 nan 8.230 nan 0.000 0.410 20 P HA -0.216 nan 4.420 nan 0.000 0.217 20 P C 1.404 178.797 177.300 0.156 0.000 1.151 20 P CA 1.592 64.693 63.100 0.002 0.000 0.849 20 P CB 0.009 31.765 31.700 0.092 0.000 0.787 21 F N -1.477 118.529 119.950 0.093 0.000 2.171 21 F HA -0.249 4.278 4.527 0.000 0.000 0.300 21 F C 2.069 178.063 175.800 0.323 0.000 1.090 21 F CA 1.462 59.567 58.000 0.176 0.000 1.293 21 F CB -0.426 38.582 39.000 0.012 0.000 1.013 21 F HN -0.139 nan 8.300 nan 0.000 0.486 22 Y N 0.518 121.120 120.300 0.504 0.000 2.184 22 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 22 Y C 2.548 178.641 175.900 0.322 0.000 1.129 22 Y CA 1.082 59.483 58.100 0.503 0.000 1.144 22 Y CB -1.255 37.526 38.460 0.534 0.000 0.995 22 Y HN -0.030 nan 8.280 nan 0.000 0.513 23 R N -1.027 119.681 120.500 0.347 0.000 2.117 23 R HA -0.195 4.145 4.340 0.000 0.000 0.243 23 R C 1.786 178.048 176.300 -0.062 0.000 1.143 23 R CA 1.746 57.925 56.100 0.131 0.000 0.968 23 R CB -0.595 29.647 30.300 -0.097 0.000 0.863 23 R HN 0.243 nan 8.270 nan 0.000 0.444 24 F N -1.295 118.729 119.950 0.122 0.000 2.710 24 F HA -0.022 4.505 4.527 0.000 0.000 0.298 24 F C 1.927 177.732 175.800 0.007 0.000 1.137 24 F CA -0.192 57.816 58.000 0.013 0.000 1.444 24 F CB -0.432 38.543 39.000 -0.043 0.000 1.111 24 F HN 0.030 nan 8.300 nan 0.000 0.580 25 Y N 0.176 120.554 120.300 0.130 0.000 2.184 25 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 25 Y C 2.198 178.136 175.900 0.063 0.000 1.129 25 Y CA 1.480 59.647 58.100 0.112 0.000 1.144 25 Y CB -0.289 38.333 38.460 0.269 0.000 0.995 25 Y HN -0.130 nan 8.280 nan 0.000 0.513 26 M N -0.100 119.349 119.600 -0.253 0.000 2.080 26 M HA -0.193 4.287 4.480 0.000 0.000 0.260 26 M C 2.279 178.369 176.300 -0.350 0.000 1.068 26 M CA 1.400 56.413 55.300 -0.478 0.000 1.109 26 M CB -1.618 30.596 32.600 -0.644 0.000 1.342 26 M HN 0.461 nan 8.290 nan 0.000 0.405 27 L N 0.162 121.273 121.223 -0.186 0.000 2.012 27 L HA -0.191 4.149 4.340 0.000 0.000 0.210 27 L C 2.767 179.597 176.870 -0.065 0.000 1.073 27 L CA 1.840 56.631 54.840 -0.081 0.000 0.748 27 L CB -0.582 41.531 42.059 0.090 0.000 0.891 27 L HN 0.255 nan 8.230 nan 0.000 0.431 28 R N -0.708 119.761 120.500 -0.051 0.000 2.091 28 R HA -0.171 4.169 4.340 0.000 0.000 0.238 28 R C 2.061 178.324 176.300 -0.062 0.000 1.136 28 R CA 1.574 57.658 56.100 -0.025 0.000 0.959 28 R CB -0.132 30.175 30.300 0.011 0.000 0.856 28 R HN 0.430 nan 8.270 nan 0.000 0.437 29 E N -0.668 119.406 120.200 -0.210 0.000 2.072 29 E HA -0.069 4.281 4.350 0.000 0.000 0.190 29 E C 1.874 178.392 176.600 -0.136 0.000 0.982 29 E CA 1.228 57.507 56.400 -0.200 0.000 0.803 29 E CB -0.516 28.951 29.700 -0.389 0.000 0.755 29 E HN 0.529 nan 8.360 nan 0.000 0.453 30 G N 0.620 109.318 108.800 -0.171 0.000 2.501 30 G HA2 -0.260 3.701 3.960 0.000 0.000 0.220 30 G HA3 -0.260 3.701 3.960 0.000 0.000 0.220 30 G C 1.613 176.466 174.900 -0.078 0.000 1.114 30 G CA 1.324 46.343 45.100 -0.136 0.000 0.757 30 G HN 0.225 nan 8.290 nan 0.000 0.559 31 T N 1.272 115.795 114.554 -0.053 0.000 2.737 31 T HA -0.132 4.218 4.350 0.000 0.000 0.269 31 T C 2.778 177.453 174.700 -0.040 0.000 1.040 31 T CA 1.646 63.731 62.100 -0.025 0.000 1.142 31 T CB -0.312 68.568 68.868 0.020 0.000 0.861 31 T HN 0.434 nan 8.240 nan 0.000 0.456 32 A N 0.624 123.416 122.820 -0.046 0.000 1.940 32 A HA -0.079 4.241 4.320 0.000 0.000 0.219 32 A C 2.531 180.102 177.584 -0.022 0.000 1.176 32 A CA 1.524 53.530 52.037 -0.051 0.000 0.631 32 A CB -0.965 18.012 19.000 -0.038 0.000 0.814 32 A HN 0.391 nan 8.150 nan 0.000 0.446 33 V N 0.444 120.349 119.914 -0.014 0.000 2.231 33 V HA -0.201 3.919 4.120 0.000 0.000 0.248 33 V C -0.003 176.139 176.094 0.079 0.000 1.054 33 V CA 2.660 64.971 62.300 0.018 0.000 1.015 33 V CB -1.583 30.235 31.823 -0.008 0.000 0.638 33 V HN 0.367 nan 8.190 nan 0.000 0.444 34 P HA -0.122 nan 4.420 nan 0.000 0.219 34 P C 1.547 178.982 177.300 0.224 0.000 1.146 34 P CA 1.746 64.940 63.100 0.157 0.000 0.808 34 P CB -0.131 31.612 31.700 0.073 0.000 0.779 35 A N -0.375 122.505 122.820 0.099 0.000 1.898 35 A HA -0.141 4.179 4.320 0.000 0.000 0.216 35 A C 2.260 179.911 177.584 0.112 0.000 1.181 35 A CA 1.989 54.073 52.037 0.078 0.000 0.620 35 A CB -1.761 17.203 19.000 -0.061 0.000 0.819 35 A HN 0.180 nan 8.150 nan 0.000 0.442 36 V N -2.662 117.304 119.914 0.087 0.000 2.307 36 V HA -0.234 3.886 4.120 0.000 0.000 0.245 36 V C 2.308 178.440 176.094 0.064 0.000 1.045 36 V CA 1.649 63.976 62.300 0.046 0.000 1.024 36 V CB -1.498 30.347 31.823 0.037 0.000 0.651 36 V HN 0.797 nan 8.190 nan 0.000 0.449 37 W N 0.917 122.233 121.300 0.026 0.000 2.317 37 W HA -0.312 4.349 4.660 0.000 0.000 0.318 37 W C 2.352 178.927 176.519 0.094 0.000 1.227 37 W CA 2.382 59.757 57.345 0.049 0.000 1.269 37 W CB -0.814 28.695 29.460 0.082 0.000 1.155 37 W HN 0.385 nan 8.180 nan 0.000 0.484 38 F N 2.190 121.924 119.950 -0.360 0.000 2.171 38 F HA -0.147 4.380 4.527 0.000 0.000 0.300 38 F C 2.813 178.401 175.800 -0.353 0.000 1.090 38 F CA 2.469 60.197 58.000 -0.453 0.000 1.293 38 F CB -1.025 37.933 39.000 -0.070 0.000 1.013 38 F HN -0.179 nan 8.300 nan 0.000 0.486 39 S N 0.466 115.990 115.700 -0.293 0.000 2.370 39 S HA -0.198 4.272 4.470 0.000 0.000 0.226 39 S C 2.151 176.498 174.600 -0.421 0.000 1.033 39 S CA 1.718 59.715 58.200 -0.338 0.000 1.011 39 S CB -0.532 62.575 63.200 -0.155 0.000 0.852 39 S HN 0.454 nan 8.310 nan 0.000 0.457 40 I N 0.817 121.120 120.570 -0.444 0.000 2.353 40 I HA -0.121 4.049 4.170 0.000 0.000 0.248 40 I C 2.516 178.171 176.117 -0.770 0.000 1.119 40 I CA 1.099 62.062 61.300 -0.562 0.000 1.417 40 I CB -0.181 37.547 38.000 -0.454 0.000 1.078 40 I HN 0.354 nan 8.210 nan 0.000 0.421 41 E N 0.694 120.396 120.200 -0.829 0.000 2.058 41 E HA -0.227 4.123 4.350 0.000 0.000 0.194 41 E C 2.332 178.703 176.600 -0.380 0.000 0.997 41 E CA 1.174 57.190 56.400 -0.641 0.000 0.801 41 E CB -0.006 29.206 29.700 -0.815 0.000 0.746 41 E HN 0.429 nan 8.360 nan 0.000 0.450 42 L N 0.467 121.372 121.223 -0.531 0.000 2.079 42 L HA -0.216 4.124 4.340 0.000 0.000 0.210 42 L C 2.479 179.175 176.870 -0.290 0.000 1.081 42 L CA 0.864 55.462 54.840 -0.403 0.000 0.752 42 L CB -0.398 41.359 42.059 -0.504 0.000 0.896 42 L HN 0.265 nan 8.230 nan 0.000 0.433 43 I N -0.913 119.471 120.570 -0.310 0.000 2.127 43 I HA -0.337 3.834 4.170 0.000 0.000 0.241 43 I C 2.428 178.523 176.117 -0.036 0.000 1.075 43 I CA 1.483 62.678 61.300 -0.175 0.000 1.334 43 I CB -0.251 37.589 38.000 -0.267 0.000 1.040 43 I HN 0.048 nan 8.210 nan 0.000 0.405 44 F N 0.882 120.718 119.950 -0.190 0.000 2.095 44 F HA -0.169 4.358 4.527 0.000 0.000 0.298 44 F C 2.549 178.113 175.800 -0.394 0.000 1.104 44 F CA 1.395 59.265 58.000 -0.217 0.000 1.232 44 F CB -1.752 37.108 39.000 -0.233 0.000 0.987 44 F HN 0.063 nan 8.300 nan 0.000 0.475 45 G N -0.382 108.056 108.800 -0.604 0.000 2.422 45 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 45 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 45 G C 1.708 176.304 174.900 -0.506 0.000 1.146 45 G CA 0.870 45.019 45.100 -1.586 0.000 0.769 45 G HN 0.357 nan 8.290 nan 0.000 0.547 46 L N -0.811 120.260 121.223 -0.253 0.000 2.056 46 L HA 0.238 4.578 4.340 0.000 0.000 0.207 46 L C 2.424 179.194 176.870 -0.167 0.000 1.078 46 L CA 1.527 56.264 54.840 -0.171 0.000 0.749 46 L CB -0.558 41.404 42.059 -0.162 0.000 0.901 46 L HN 0.161 nan 8.230 nan 0.000 0.433 47 F N -0.028 119.852 119.950 -0.116 0.000 2.163 47 F HA -0.021 4.506 4.527 0.000 0.000 0.297 47 F C 2.523 178.293 175.800 -0.049 0.000 1.094 47 F CA 1.290 59.251 58.000 -0.065 0.000 1.290 47 F CB -0.851 38.133 39.000 -0.027 0.000 1.017 47 F HN 0.186 nan 8.300 nan 0.000 0.483 48 A N -0.205 122.675 122.820 0.100 0.000 1.948 48 A HA -0.225 4.095 4.320 0.000 0.000 0.220 48 A C 2.106 179.780 177.584 0.150 0.000 1.177 48 A CA 1.590 53.684 52.037 0.095 0.000 0.636 48 A CB -1.107 17.921 19.000 0.046 0.000 0.815 48 A HN 0.362 nan 8.150 nan 0.000 0.449 49 L N -0.453 120.833 121.223 0.105 0.000 2.083 49 L HA -0.162 4.178 4.340 0.000 0.000 0.209 49 L C 2.379 179.202 176.870 -0.078 0.000 1.083 49 L CA 2.006 56.837 54.840 -0.014 0.000 0.752 49 L CB -0.290 41.640 42.059 -0.215 0.000 0.899 49 L HN 0.329 nan 8.230 nan 0.000 0.433 50 K N -0.706 119.636 120.400 -0.096 0.000 2.025 50 K HA -0.133 4.187 4.320 0.000 0.000 0.207 50 K C 1.646 178.232 176.600 -0.023 0.000 1.049 50 K CA 1.481 57.709 56.287 -0.098 0.000 0.933 50 K CB -0.166 32.242 32.500 -0.152 0.000 0.714 50 K HN 0.326 nan 8.250 nan 0.000 0.438 51 N N 0.029 118.747 118.700 0.030 0.000 2.585 51 N HA -0.042 4.698 4.740 0.000 0.000 0.188 51 N C 0.493 176.028 175.510 0.043 0.000 1.102 51 N CA 1.030 54.107 53.050 0.045 0.000 0.920 51 N CB 0.236 38.761 38.487 0.063 0.000 0.963 51 N HN 0.390 nan 8.380 nan 0.000 0.447 52 G N -0.500 108.325 108.800 0.042 0.000 2.655 52 G HA2 -0.162 3.798 3.960 0.000 0.000 0.680 52 G HA3 -0.162 3.798 3.960 0.000 0.000 0.680 52 G C -2.210 172.766 174.900 0.127 0.000 1.302 52 G CA -0.539 44.591 45.100 0.050 0.000 0.872 52 G HN -0.017 nan 8.290 nan 0.000 0.540 53 P HA 0.030 nan 4.420 nan 0.000 0.228 53 P C 1.259 178.680 177.300 0.201 0.000 1.151 53 P CA 1.647 64.870 63.100 0.206 0.000 0.770 53 P CB 0.116 31.889 31.700 0.121 0.000 0.786 54 E N -0.088 120.193 120.200 0.134 0.000 2.060 54 E HA 0.016 4.366 4.350 0.000 0.000 0.189 54 E C 2.187 178.849 176.600 0.103 0.000 0.974 54 E CA 1.206 57.663 56.400 0.095 0.000 0.808 54 E CB -1.552 28.184 29.700 0.060 0.000 0.768 54 E HN 0.085 nan 8.360 nan 0.000 0.453 55 A N 1.820 124.712 122.820 0.118 0.000 1.858 55 A HA -0.195 4.125 4.320 0.000 0.000 0.216 55 A C 2.073 179.777 177.584 0.200 0.000 1.190 55 A CA 1.485 53.596 52.037 0.123 0.000 0.617 55 A CB -1.323 17.743 19.000 0.110 0.000 0.827 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 W N 0.754 122.101 121.300 0.078 0.000 2.305 56 W HA -0.279 4.381 4.660 0.000 0.000 0.308 56 W C 2.218 178.844 176.519 0.179 0.000 1.226 56 W CA 2.280 59.707 57.345 0.136 0.000 1.253 56 W CB -0.214 29.295 29.460 0.081 0.000 1.146 56 W HN 0.436 nan 8.180 nan 0.000 0.507 57 A N 0.707 123.543 122.820 0.026 0.000 1.969 57 A HA -0.043 4.277 4.320 0.000 0.000 0.218 57 A C 2.216 179.742 177.584 -0.097 0.000 1.169 57 A CA 1.934 53.916 52.037 -0.092 0.000 0.635 57 A CB -1.480 17.533 19.000 0.021 0.000 0.810 57 A HN 0.380 nan 8.150 nan 0.000 0.445 58 G N -1.760 107.032 108.800 -0.013 0.000 2.464 58 G HA2 -0.076 3.885 3.960 0.000 0.000 0.217 58 G HA3 -0.076 3.885 3.960 0.000 0.000 0.217 58 G C 1.389 176.313 174.900 0.040 0.000 1.138 58 G CA 0.794 45.900 45.100 0.010 0.000 0.793 58 G HN 0.523 nan 8.290 nan 0.000 0.539 59 F N 1.177 121.032 119.950 -0.158 0.000 2.060 59 F HA -0.107 4.420 4.527 0.000 0.000 0.295 59 F C 2.631 178.330 175.800 -0.168 0.000 1.120 59 F CA 1.297 59.196 58.000 -0.169 0.000 1.205 59 F CB -0.071 38.764 39.000 -0.276 0.000 0.986 59 F HN -0.011 nan 8.300 nan 0.000 0.470 60 V N 0.730 120.270 119.914 -0.623 0.000 2.392 60 V HA -0.330 3.790 4.120 0.000 0.000 0.249 60 V C 1.878 177.781 176.094 -0.318 0.000 1.059 60 V CA 2.207 64.151 62.300 -0.592 0.000 1.051 60 V CB -0.748 30.769 31.823 -0.509 0.000 0.658 60 V HN 0.378 nan 8.190 nan 0.000 0.455 61 D N -0.722 119.568 120.400 -0.184 0.000 2.144 61 D HA -0.166 4.474 4.640 0.000 0.000 0.199 61 D C 1.854 178.124 176.300 -0.050 0.000 0.984 61 D CA 1.218 55.165 54.000 -0.088 0.000 0.834 61 D CB -0.257 40.523 40.800 -0.033 0.000 0.955 61 D HN 0.495 nan 8.370 nan 0.000 0.465 62 F N 1.305 121.148 119.950 -0.178 0.000 2.075 62 F HA -0.166 4.361 4.527 0.000 0.000 0.297 62 F C 2.083 177.800 175.800 -0.139 0.000 1.113 62 F CA 1.229 59.157 58.000 -0.120 0.000 1.218 62 F CB -0.210 38.750 39.000 -0.067 0.000 0.984 62 F HN -0.118 nan 8.300 nan 0.000 0.472 63 L N 0.098 121.127 121.223 -0.322 0.000 2.127 63 L HA -0.263 4.077 4.340 0.000 0.000 0.211 63 L C 2.226 178.929 176.870 -0.277 0.000 1.089 63 L CA 1.495 56.121 54.840 -0.357 0.000 0.757 63 L CB -0.993 40.857 42.059 -0.348 0.000 0.899 63 L HN 0.299 nan 8.230 nan 0.000 0.434 64 Q N -0.429 119.235 119.800 -0.226 0.000 2.435 64 Q HA -0.013 4.327 4.340 0.000 0.000 0.207 64 Q C 0.664 176.573 176.000 -0.151 0.000 0.956 64 Q CA -0.209 55.499 55.803 -0.159 0.000 0.917 64 Q CB -0.163 28.502 28.738 -0.122 0.000 0.997 64 Q HN 0.363 nan 8.270 nan 0.000 0.497 65 N N 2.349 120.929 118.700 -0.200 0.000 2.411 65 N HA -0.042 4.699 4.740 0.000 0.000 0.265 65 N C -1.697 173.708 175.510 -0.174 0.000 1.266 65 N CA -1.040 51.904 53.050 -0.177 0.000 0.889 65 N CB 1.027 39.386 38.487 -0.214 0.000 1.069 65 N HN -0.028 nan 8.380 nan 0.000 0.476 66 P HA -0.188 nan 4.420 nan 0.000 0.217 66 P C 1.418 178.655 177.300 -0.105 0.000 1.151 66 P CA 1.031 64.074 63.100 -0.095 0.000 0.849 66 P CB 0.306 31.965 31.700 -0.068 0.000 0.787 67 V N -0.084 119.760 119.914 -0.118 0.000 2.270 67 V HA -0.226 3.894 4.120 0.000 0.000 0.245 67 V C 2.616 178.614 176.094 -0.161 0.000 1.043 67 V CA 1.714 63.941 62.300 -0.122 0.000 1.014 67 V CB -1.271 30.487 31.823 -0.109 0.000 0.645 67 V HN -0.062 nan 8.190 nan 0.000 0.447 68 I N 0.177 120.606 120.570 -0.236 0.000 2.248 68 I HA -0.204 3.966 4.170 0.000 0.000 0.248 68 I C 2.295 178.332 176.117 -0.133 0.000 1.107 68 I CA 1.310 62.445 61.300 -0.274 0.000 1.373 68 I CB -0.897 36.694 38.000 -0.682 0.000 1.055 68 I HN 0.099 nan 8.210 nan 0.000 0.418 69 V N 0.266 120.100 119.914 -0.134 0.000 2.307 69 V HA -0.246 3.874 4.120 0.000 0.000 0.245 69 V C 2.419 178.483 176.094 -0.050 0.000 1.045 69 V CA 1.598 63.854 62.300 -0.074 0.000 1.024 69 V CB -0.492 31.283 31.823 -0.080 0.000 0.651 69 V HN 0.313 nan 8.190 nan 0.000 0.449 70 I N -0.043 120.486 120.570 -0.068 0.000 2.118 70 I HA -0.323 3.847 4.170 0.000 0.000 0.241 70 I C 2.367 178.447 176.117 -0.062 0.000 1.070 70 I CA 2.197 63.460 61.300 -0.061 0.000 1.327 70 I CB -0.358 37.599 38.000 -0.072 0.000 1.034 70 I HN 0.262 nan 8.210 nan 0.000 0.405 71 I N 0.714 121.227 120.570 -0.095 0.000 2.361 71 I HA -0.291 3.879 4.170 0.000 0.000 0.251 71 I C 1.807 177.913 176.117 -0.018 0.000 1.133 71 I CA 1.639 62.855 61.300 -0.139 0.000 1.413 71 I CB -0.571 37.243 38.000 -0.310 0.000 1.073 71 I HN 0.358 nan 8.210 nan 0.000 0.424 72 N N 0.582 119.334 118.700 0.086 0.000 2.396 72 N HA -0.060 4.680 4.740 0.000 0.000 0.180 72 N C 1.845 177.384 175.510 0.048 0.000 1.028 72 N CA 0.650 53.800 53.050 0.166 0.000 0.893 72 N CB 0.063 38.661 38.487 0.185 0.000 0.967 72 N HN 0.295 nan 8.380 nan 0.000 0.440 73 L N 0.814 122.042 121.223 0.009 0.000 2.068 73 L HA -0.035 4.305 4.340 0.000 0.000 0.204 73 L C 2.141 179.002 176.870 -0.016 0.000 1.076 73 L CA 0.758 55.592 54.840 -0.010 0.000 0.753 73 L CB -0.350 41.700 42.059 -0.016 0.000 0.910 73 L HN 0.179 nan 8.230 nan 0.000 0.439 74 I N -0.239 120.318 120.570 -0.022 0.000 2.118 74 I HA -0.343 3.827 4.170 0.000 0.000 0.241 74 I C 2.530 178.638 176.117 -0.016 0.000 1.070 74 I CA 1.857 63.141 61.300 -0.026 0.000 1.327 74 I CB -0.998 36.973 38.000 -0.049 0.000 1.034 74 I HN 0.301 nan 8.210 nan 0.000 0.405 75 T N 1.524 116.084 114.554 0.009 0.000 2.680 75 T HA -0.241 4.110 4.350 0.000 0.000 0.268 75 T C 1.841 176.508 174.700 -0.056 0.000 1.033 75 T CA 1.777 63.895 62.100 0.031 0.000 1.152 75 T CB -0.444 68.519 68.868 0.157 0.000 0.859 75 T HN 0.178 nan 8.240 nan 0.000 0.452 76 L N 1.123 122.305 121.223 -0.069 0.000 2.056 76 L HA 0.185 4.525 4.340 0.000 0.000 0.207 76 L C 2.628 179.475 176.870 -0.039 0.000 1.078 76 L CA 1.811 56.602 54.840 -0.082 0.000 0.749 76 L CB -1.283 40.739 42.059 -0.062 0.000 0.901 76 L HN 0.229 nan 8.230 nan 0.000 0.433 77 A N -0.308 122.499 122.820 -0.022 0.000 1.865 77 A HA -0.191 4.129 4.320 0.000 0.000 0.217 77 A C 2.464 180.045 177.584 -0.004 0.000 1.191 77 A CA 2.265 54.298 52.037 -0.007 0.000 0.623 77 A CB -1.312 17.684 19.000 -0.007 0.000 0.826 77 A HN 0.559 nan 8.150 nan 0.000 0.444 78 A N -0.305 122.509 122.820 -0.010 0.000 1.902 78 A HA 0.139 4.459 4.320 0.000 0.000 0.217 78 A C 2.530 180.114 177.584 -0.000 0.000 1.181 78 A CA 2.260 54.294 52.037 -0.004 0.000 0.623 78 A CB -1.114 17.881 19.000 -0.009 0.000 0.818 78 A HN 1.180 nan 8.150 nan 0.000 0.443 79 A N -0.163 122.640 122.820 -0.029 0.000 1.917 79 A HA -0.128 4.192 4.320 0.000 0.000 0.219 79 A C 2.191 179.774 177.584 -0.002 0.000 1.182 79 A CA 1.674 53.688 52.037 -0.038 0.000 0.633 79 A CB -0.666 18.274 19.000 -0.099 0.000 0.819 79 A HN 0.497 nan 8.150 nan 0.000 0.448 80 L N -1.291 119.936 121.223 0.007 0.000 2.017 80 L HA -0.185 4.155 4.340 0.000 0.000 0.208 80 L C 2.552 179.440 176.870 0.029 0.000 1.073 80 L CA 1.278 56.144 54.840 0.042 0.000 0.745 80 L CB -0.610 41.491 42.059 0.069 0.000 0.894 80 L HN 0.466 nan 8.230 nan 0.000 0.432 81 L N -0.238 120.999 121.223 0.024 0.000 2.043 81 L HA -0.290 4.050 4.340 0.000 0.000 0.212 81 L C 2.572 179.441 176.870 -0.002 0.000 1.075 81 L CA 2.159 57.007 54.840 0.012 0.000 0.752 81 L CB -0.742 41.324 42.059 0.012 0.000 0.891 81 L HN 0.332 nan 8.230 nan 0.000 0.432 82 H N -1.368 117.655 119.070 -0.079 0.000 2.293 82 H HA -0.141 4.415 4.556 0.000 0.000 0.300 82 H C 1.995 177.213 175.328 -0.183 0.000 1.082 82 H CA 2.505 58.495 56.048 -0.097 0.000 1.308 82 H CB -0.405 29.272 29.762 -0.142 0.000 1.375 82 H HN 0.345 nan 8.280 nan 0.000 0.495 83 T N 0.637 114.941 114.554 -0.418 0.000 2.652 83 T HA -0.210 4.140 4.350 0.000 0.000 0.267 83 T C 1.874 175.986 174.700 -0.980 0.000 1.039 83 T CA 1.752 63.326 62.100 -0.878 0.000 1.153 83 T CB -0.355 68.110 68.868 -0.672 0.000 0.863 83 T HN 0.328 nan 8.240 nan 0.000 0.428 84 K N 1.547 121.722 120.400 -0.374 0.000 2.013 84 K HA -0.242 4.078 4.320 0.000 0.000 0.225 84 K C 2.300 178.855 176.600 -0.076 0.000 1.056 84 K CA 2.919 59.200 56.287 -0.010 0.000 0.971 84 K CB -1.239 31.338 32.500 0.129 0.000 0.731 84 K HN 0.520 nan 8.250 nan 0.000 0.450 85 T N -2.501 111.993 114.554 -0.100 0.000 2.812 85 T HA -0.159 4.191 4.350 0.000 0.000 0.264 85 T C 1.878 176.535 174.700 -0.072 0.000 1.042 85 T CA 1.018 63.089 62.100 -0.049 0.000 1.140 85 T CB -0.926 67.929 68.868 -0.021 0.000 0.870 85 T HN 0.479 nan 8.240 nan 0.000 0.445 86 W N 1.407 122.437 121.300 -0.451 0.000 2.318 86 W HA -0.132 4.529 4.660 0.000 0.000 0.313 86 W C 1.777 178.197 176.519 -0.164 0.000 1.221 86 W CA 1.065 58.154 57.345 -0.427 0.000 1.266 86 W CB -0.535 28.449 29.460 -0.795 0.000 1.150 86 W HN 0.338 nan 8.180 nan 0.000 0.496 87 F N 0.555 120.482 119.950 -0.039 0.000 2.293 87 F HA -0.175 4.352 4.527 0.000 0.000 0.300 87 F C 2.320 178.075 175.800 -0.076 0.000 1.086 87 F CA 0.926 58.863 58.000 -0.105 0.000 1.375 87 F CB -0.462 38.386 39.000 -0.254 0.000 1.045 87 F HN -0.084 nan 8.300 nan 0.000 0.516 88 E N 0.672 120.945 120.200 0.122 0.000 2.072 88 E HA -0.162 4.188 4.350 0.000 0.000 0.191 88 E C 2.205 178.801 176.600 -0.006 0.000 0.985 88 E CA 1.004 57.447 56.400 0.072 0.000 0.801 88 E CB -0.074 29.664 29.700 0.063 0.000 0.750 88 E HN 0.444 nan 8.360 nan 0.000 0.452 89 L N -0.100 121.066 121.223 -0.095 0.000 2.209 89 L HA 0.060 4.401 4.340 0.000 0.000 0.207 89 L C 2.439 179.169 176.870 -0.233 0.000 1.094 89 L CA 0.522 55.266 54.840 -0.160 0.000 0.790 89 L CB -0.235 41.703 42.059 -0.203 0.000 0.932 89 L HN 0.105 nan 8.230 nan 0.000 0.447 90 A N 0.655 123.279 122.820 -0.327 0.000 1.968 90 A HA -0.009 4.311 4.320 0.000 0.000 0.217 90 A C -0.171 177.335 177.584 -0.131 0.000 1.169 90 A CA 0.854 52.704 52.037 -0.312 0.000 0.638 90 A CB -1.405 17.357 19.000 -0.398 0.000 0.812 90 A HN 0.266 nan 8.150 nan 0.000 0.446 91 P HA -0.105 nan 4.420 nan 0.000 0.220 91 P C 0.998 178.278 177.300 -0.032 0.000 1.148 91 P CA 0.968 64.047 63.100 -0.035 0.000 0.803 91 P CB -0.036 31.657 31.700 -0.011 0.000 0.782 92 K N -0.508 119.867 120.400 -0.041 0.000 2.574 92 K HA 0.080 4.400 4.320 0.000 0.000 0.193 92 K C 1.534 178.114 176.600 -0.033 0.000 1.035 92 K CA 0.756 57.026 56.287 -0.029 0.000 0.982 92 K CB -0.223 32.263 32.500 -0.023 0.000 0.795 92 K HN 0.089 nan 8.250 nan 0.000 0.491 93 A N 0.751 123.544 122.820 -0.046 0.000 2.275 93 A HA 0.303 4.623 4.320 0.000 0.000 0.212 93 A C 0.781 178.352 177.584 -0.021 0.000 1.201 93 A CA 0.042 52.057 52.037 -0.037 0.000 0.843 93 A CB 0.163 19.132 19.000 -0.052 0.000 0.873 93 A HN 0.211 nan 8.150 nan 0.000 0.492 94 A N 0.093 122.902 122.820 -0.019 0.000 2.269 94 A HA 0.673 4.993 4.320 0.000 0.000 0.327 94 A C -0.034 177.545 177.584 -0.007 0.000 1.112 94 A CA -0.648 51.383 52.037 -0.010 0.000 0.865 94 A CB 0.566 19.560 19.000 -0.009 0.000 1.227 94 A HN 0.251 nan 8.150 nan 0.000 0.498 95 N N 0.870 119.568 118.700 -0.004 0.000 2.839 95 N HA 0.207 4.947 4.740 0.000 0.000 0.230 95 N C -1.735 173.774 175.510 -0.001 0.000 1.388 95 N CA -0.107 52.942 53.050 -0.002 0.000 0.747 95 N CB 0.337 38.823 38.487 -0.002 0.000 1.411 95 N HN 0.562 nan 8.380 nan 0.000 0.556 96 I N 2.219 122.789 120.570 -0.001 0.000 2.460 96 I HA 0.478 4.648 4.170 0.000 0.000 0.298 96 I C 0.023 176.140 176.117 0.000 0.000 0.989 96 I CA -0.935 60.365 61.300 -0.000 0.000 1.173 96 I CB 1.804 39.803 38.000 -0.001 0.000 1.338 96 I HN 0.183 nan 8.210 nan 0.000 0.456 97 I N 6.128 126.698 120.570 0.000 0.000 2.382 97 I HA 0.304 4.474 4.170 0.000 0.000 0.286 97 I C -0.167 175.950 176.117 0.001 0.000 1.002 97 I CA -0.676 60.625 61.300 0.001 0.000 1.135 97 I CB 1.514 39.515 38.000 0.001 0.000 1.288 97 I HN 0.143 nan 8.210 nan 0.000 0.448 98 V N 6.971 126.886 119.914 0.001 0.000 2.398 98 V HA 0.498 4.618 4.120 0.000 0.000 0.286 98 V C 0.576 176.671 176.094 0.001 0.000 1.026 98 V CA -0.779 61.521 62.300 0.001 0.000 0.868 98 V CB 0.965 32.789 31.823 0.001 0.000 0.982 98 V HN 0.853 nan 8.190 nan 0.000 0.443 99 K N 2.615 123.015 120.400 0.000 0.000 1.751 99 K HA -0.257 4.063 4.320 0.000 0.000 0.134 99 K C 0.042 176.643 176.600 0.001 0.000 1.167 99 K CA 1.818 58.105 56.287 0.000 0.000 0.330 99 K CB -0.860 31.640 32.500 0.001 0.000 0.663 99 K HN 0.779 nan 8.250 nan 0.000 0.817 100 D N 1.201 121.601 120.400 0.001 0.000 2.469 100 D HA 0.141 4.781 4.640 0.000 0.000 0.215 100 D C -0.484 175.816 176.300 0.001 0.000 1.154 100 D CA 0.211 54.212 54.000 0.001 0.000 0.832 100 D CB 0.369 41.169 40.800 0.001 0.000 1.008 100 D HN 0.196 nan 8.370 nan 0.000 0.506 101 E N 1.116 121.317 120.200 0.001 0.000 2.191 101 E HA 0.175 4.525 4.350 0.000 0.000 0.278 101 E C -0.036 176.565 176.600 0.002 0.000 0.972 101 E CA -0.615 55.786 56.400 0.002 0.000 0.804 101 E CB 2.299 32.001 29.700 0.002 0.000 1.110 101 E HN -0.045 nan 8.360 nan 0.000 0.394 102 K N 3.948 124.349 120.400 0.002 0.000 2.383 102 K HA 0.075 4.395 4.320 0.000 0.000 0.286 102 K C 0.480 177.081 176.600 0.003 0.000 1.051 102 K CA -0.143 56.146 56.287 0.002 0.000 0.974 102 K CB 0.515 33.016 32.500 0.002 0.000 0.968 102 K HN 0.502 nan 8.250 nan 0.000 0.475 103 M N 3.768 123.369 119.600 0.003 0.000 2.252 103 M HA 0.078 4.558 4.480 0.000 0.000 0.321 103 M C 0.252 176.555 176.300 0.005 0.000 1.070 103 M CA 0.717 56.019 55.300 0.004 0.000 1.143 103 M CB 0.417 33.019 32.600 0.003 0.000 1.498 103 M HN 0.881 nan 8.290 nan 0.000 0.445 104 G N 2.568 111.372 108.800 0.008 0.000 2.531 104 G HA2 0.519 4.479 3.960 0.000 0.000 0.313 104 G HA3 0.519 4.479 3.960 0.000 0.000 0.313 104 G C -2.254 172.654 174.900 0.013 0.000 1.238 104 G CA -0.990 44.117 45.100 0.011 0.000 0.994 104 G HN 0.602 nan 8.290 nan 0.000 0.493 105 P HA 0.002 nan 4.420 nan 0.000 0.217 105 P C 1.019 178.339 177.300 0.033 0.000 1.154 105 P CA 0.993 64.107 63.100 0.023 0.000 0.841 105 P CB 0.385 32.103 31.700 0.030 0.000 0.788 106 E N 0.638 120.860 120.200 0.037 0.000 2.130 106 E HA -0.143 4.207 4.350 0.000 0.000 0.196 106 E C -0.579 176.046 176.600 0.041 0.000 0.998 106 E CA 1.856 58.285 56.400 0.047 0.000 0.806 106 E CB -2.192 27.532 29.700 0.040 0.000 0.738 106 E HN 0.431 nan 8.360 nan 0.000 0.459 107 P HA -0.121 nan 4.420 nan 0.000 0.216 107 P C 1.286 178.594 177.300 0.013 0.000 1.153 107 P CA 1.043 64.154 63.100 0.018 0.000 0.848 107 P CB 0.047 31.753 31.700 0.010 0.000 0.787 108 I N -0.763 119.812 120.570 0.007 0.000 2.142 108 I HA -0.236 3.934 4.170 0.000 0.000 0.240 108 I C 2.385 178.485 176.117 -0.028 0.000 1.078 108 I CA 1.428 62.720 61.300 -0.013 0.000 1.343 108 I CB -0.516 37.476 38.000 -0.014 0.000 1.046 108 I HN -0.166 nan 8.210 nan 0.000 0.405 109 I N 0.581 121.162 120.570 0.018 0.000 2.194 109 I HA -0.386 3.784 4.170 0.000 0.000 0.246 109 I C 2.588 178.770 176.117 0.108 0.000 1.093 109 I CA 1.544 62.885 61.300 0.067 0.000 1.355 109 I CB -0.539 37.566 38.000 0.174 0.000 1.046 109 I HN 0.240 nan 8.210 nan 0.000 0.413 110 K N 0.774 121.233 120.400 0.099 0.000 2.103 110 K HA -0.182 4.138 4.320 0.000 0.000 0.207 110 K C 2.204 178.843 176.600 0.065 0.000 1.048 110 K CA 1.898 58.246 56.287 0.101 0.000 0.930 110 K CB 0.032 32.564 32.500 0.054 0.000 0.716 110 K HN 0.206 nan 8.250 nan 0.000 0.444 111 S N 0.794 116.490 115.700 -0.006 0.000 2.414 111 S HA 0.029 4.499 4.470 0.000 0.000 0.227 111 S C 1.771 176.290 174.600 -0.135 0.000 1.022 111 S CA 0.494 58.667 58.200 -0.044 0.000 0.958 111 S CB -0.041 63.131 63.200 -0.047 0.000 0.797 111 S HN 0.237 nan 8.310 nan 0.000 0.493 112 L N -0.562 120.484 121.223 -0.296 0.000 2.046 112 L HA -0.106 4.234 4.340 0.000 0.000 0.208 112 L C 2.230 178.638 176.870 -0.770 0.000 1.077 112 L CA 1.443 55.833 54.840 -0.749 0.000 0.747 112 L CB -0.401 40.864 42.059 -1.323 0.000 0.896 112 L HN 0.430 nan 8.230 nan 0.000 0.432 113 W N -0.351 120.697 121.300 -0.421 0.000 2.402 113 W HA -0.138 4.522 4.660 0.000 0.000 0.286 113 W C 2.624 179.119 176.519 -0.040 0.000 1.221 113 W CA 0.855 58.149 57.345 -0.086 0.000 1.257 113 W CB -0.055 29.426 29.460 0.035 0.000 1.120 113 W HN 0.126 nan 8.180 nan 0.000 0.551 114 A N -0.142 122.787 122.820 0.181 0.000 1.845 114 A HA -0.215 4.105 4.320 0.000 0.000 0.215 114 A C 1.953 179.584 177.584 0.078 0.000 1.195 114 A CA 2.208 54.312 52.037 0.110 0.000 0.616 114 A CB -1.317 17.713 19.000 0.050 0.000 0.832 114 A HN 0.037 nan 8.150 nan 0.000 0.443 115 V N -0.087 119.833 119.914 0.010 0.000 2.233 115 V HA -0.342 3.778 4.120 0.000 0.000 0.252 115 V C 2.745 178.875 176.094 0.059 0.000 1.063 115 V CA 2.755 65.058 62.300 0.005 0.000 1.032 115 V CB -1.460 30.333 31.823 -0.049 0.000 0.645 115 V HN 0.641 nan 8.190 nan 0.000 0.446 116 T N -0.567 114.038 114.554 0.085 0.000 2.737 116 T HA -0.180 4.170 4.350 0.000 0.000 0.269 116 T C 1.821 176.642 174.700 0.202 0.000 1.040 116 T CA 1.654 63.856 62.100 0.171 0.000 1.142 116 T CB -0.210 68.810 68.868 0.253 0.000 0.861 116 T HN 0.275 nan 8.240 nan 0.000 0.456 117 V N 0.884 120.931 119.914 0.221 0.000 2.283 117 V HA -0.132 3.988 4.120 0.000 0.000 0.243 117 V C 2.598 178.761 176.094 0.116 0.000 1.039 117 V CA 1.242 63.651 62.300 0.181 0.000 1.016 117 V CB -0.519 31.404 31.823 0.166 0.000 0.650 117 V HN 0.314 nan 8.190 nan 0.000 0.449 118 V N 0.659 120.625 119.914 0.087 0.000 2.231 118 V HA -0.347 3.773 4.120 0.000 0.000 0.248 118 V C 2.727 178.861 176.094 0.068 0.000 1.054 118 V CA 2.340 64.674 62.300 0.057 0.000 1.015 118 V CB -1.601 30.244 31.823 0.035 0.000 0.638 118 V HN 0.563 nan 8.190 nan 0.000 0.444 119 A N 0.130 122.995 122.820 0.076 0.000 1.870 119 A HA -0.343 3.977 4.320 0.000 0.000 0.219 119 A C 2.352 179.998 177.584 0.104 0.000 1.224 119 A CA 3.166 55.254 52.037 0.085 0.000 0.650 119 A CB -1.491 17.560 19.000 0.085 0.000 0.836 119 A HN 0.534 nan 8.150 nan 0.000 0.454 120 T N -0.526 114.099 114.554 0.118 0.000 2.897 120 T HA -0.092 4.258 4.350 0.000 0.000 0.271 120 T C 1.605 176.381 174.700 0.127 0.000 1.084 120 T CA 1.527 63.702 62.100 0.125 0.000 1.123 120 T CB -0.302 68.650 68.868 0.139 0.000 0.865 120 T HN 0.327 nan 8.240 nan 0.000 0.496 121 I N 0.236 120.877 120.570 0.117 0.000 2.364 121 I HA -0.020 4.150 4.170 0.000 0.000 0.241 121 I C 2.393 178.607 176.117 0.162 0.000 1.082 121 I CA 0.538 61.912 61.300 0.123 0.000 1.401 121 I CB -0.606 37.441 38.000 0.078 0.000 1.126 121 I HN 0.001 nan 8.210 nan 0.000 0.429 122 V N 1.086 121.075 119.914 0.126 0.000 2.277 122 V HA -0.356 3.764 4.120 0.000 0.000 0.253 122 V C 2.401 178.630 176.094 0.225 0.000 1.067 122 V CA 2.311 64.701 62.300 0.150 0.000 1.047 122 V CB -0.757 31.119 31.823 0.088 0.000 0.649 122 V HN 0.337 nan 8.190 nan 0.000 0.447 123 I N -0.752 119.923 120.570 0.175 0.000 2.127 123 I HA -0.264 3.906 4.170 0.000 0.000 0.241 123 I C 2.402 178.634 176.117 0.191 0.000 1.075 123 I CA 1.652 63.053 61.300 0.169 0.000 1.334 123 I CB -0.326 37.755 38.000 0.134 0.000 1.040 123 I HN 0.256 nan 8.210 nan 0.000 0.405 124 L N -0.428 120.917 121.223 0.203 0.000 2.127 124 L HA -0.254 4.086 4.340 0.000 0.000 0.211 124 L C 2.535 179.585 176.870 0.299 0.000 1.089 124 L CA 1.504 56.475 54.840 0.220 0.000 0.757 124 L CB -0.519 41.670 42.059 0.217 0.000 0.899 124 L HN 0.287 nan 8.230 nan 0.000 0.434 125 F N -0.204 119.869 119.950 0.205 0.000 2.149 125 F HA -0.125 4.402 4.527 0.000 0.000 0.294 125 F C 2.245 178.209 175.800 0.273 0.000 1.095 125 F CA 1.197 59.358 58.000 0.268 0.000 1.276 125 F CB -0.282 38.818 39.000 0.167 0.000 1.023 125 F HN -0.298 nan 8.300 nan 0.000 0.480 126 V N 1.006 121.056 119.914 0.226 0.000 2.255 126 V HA -0.347 3.773 4.120 0.000 0.000 0.247 126 V C 2.808 178.945 176.094 0.071 0.000 1.051 126 V CA 2.073 64.481 62.300 0.180 0.000 1.018 126 V CB -1.524 30.461 31.823 0.269 0.000 0.641 126 V HN 0.514 nan 8.190 nan 0.000 0.445 127 A N -0.782 122.076 122.820 0.064 0.000 1.908 127 A HA -0.154 4.166 4.320 0.000 0.000 0.218 127 A C 2.143 179.668 177.584 -0.098 0.000 1.181 127 A CA 2.101 54.144 52.037 0.009 0.000 0.627 127 A CB -0.348 18.679 19.000 0.046 0.000 0.818 127 A HN 0.533 nan 8.150 nan 0.000 0.445 128 L N -3.869 117.254 121.223 -0.167 0.000 2.362 128 L HA 0.110 4.451 4.340 0.000 0.000 0.204 128 L C 1.677 178.170 176.870 -0.628 0.000 1.060 128 L CA 0.697 55.278 54.840 -0.432 0.000 0.827 128 L CB -0.192 41.527 42.059 -0.567 0.000 1.027 128 L HN 0.433 nan 8.230 nan 0.000 0.474 129 Y N -1.613 118.521 120.300 -0.276 0.000 2.481 129 Y HA 0.127 4.677 4.550 0.000 0.000 0.247 129 Y C 0.721 176.408 175.900 -0.355 0.000 1.151 129 Y CA -0.658 57.276 58.100 -0.276 0.000 1.238 129 Y CB 0.430 38.806 38.460 -0.140 0.000 1.179 129 Y HN 0.190 nan 8.280 nan 0.000 0.524 130 W N 0.000 120.969 121.300 -0.551 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.126 57.345 -0.365 0.000 1.226 130 W CB 0.000 29.212 29.460 -0.413 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535