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 3l7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANCERTFIA IKPDGVQRGL VGEIIKRFEQ KGFRLVGLKF MQASEDLLKE DATA SEQUENCE HYVDLKDRPF FAGLVKYMHS GPVVAMVWEG LNVVKTGRVM LGETNPADSK DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DSVESAEKEI GLWFHPEELV DYTSCAQNWI DATA SEQUENCE YE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 A N 1.993 124.785 122.820 -0.047 0.000 1.933 2 A HA -0.088 4.234 4.320 0.003 0.000 0.218 2 A C 1.332 178.883 177.584 -0.055 0.000 1.175 2 A CA 1.931 53.948 52.037 -0.032 0.000 0.628 2 A CB -0.317 18.674 19.000 -0.014 0.000 0.814 2 A HN 0.851 nan 8.150 nan 0.000 0.444 3 N N -0.639 117.974 118.700 -0.145 0.000 2.512 3 N HA -0.063 4.679 4.740 0.003 0.000 0.183 3 N C 0.824 176.227 175.510 -0.179 0.000 1.073 3 N CA 0.981 53.855 53.050 -0.292 0.000 0.911 3 N CB -0.546 37.543 38.487 -0.663 0.000 0.964 3 N HN 0.488 nan 8.380 nan 0.000 0.447 4 C N 0.920 120.157 119.300 -0.106 0.000 2.688 4 C HA 0.194 4.656 4.460 0.003 0.000 0.297 4 C C 1.038 176.012 174.990 -0.027 0.000 1.308 4 C CA -1.172 57.808 59.018 -0.064 0.000 1.726 4 C CB -1.461 26.239 27.740 -0.067 0.000 1.982 4 C HN 0.343 nan 8.230 nan 0.000 0.604 5 E N 2.082 122.276 120.200 -0.009 0.000 2.413 5 E HA 0.134 4.486 4.350 0.003 0.000 0.263 5 E C -0.057 176.544 176.600 0.002 0.000 1.015 5 E CA 0.484 56.886 56.400 0.003 0.000 0.916 5 E CB 0.506 30.216 29.700 0.017 0.000 0.947 5 E HN 0.508 nan 8.360 nan 0.000 0.440 6 R N 2.352 122.849 120.500 -0.004 0.000 2.750 6 R HA 0.410 4.751 4.340 0.003 0.000 0.281 6 R C -0.736 175.565 176.300 0.001 0.000 0.972 6 R CA -0.819 55.275 56.100 -0.010 0.000 0.912 6 R CB 2.242 32.528 30.300 -0.023 0.000 1.187 6 R HN 0.480 nan 8.270 nan 0.000 0.464 7 T N 1.047 115.602 114.554 0.002 0.000 2.906 7 T HA 0.501 4.853 4.350 0.003 0.000 0.295 7 T C -1.636 173.110 174.700 0.077 0.000 1.075 7 T CA -0.561 61.557 62.100 0.029 0.000 1.005 7 T CB 1.039 69.892 68.868 -0.025 0.000 1.136 7 T HN 0.366 nan 8.240 nan 0.000 0.498 8 F N 5.458 125.383 119.950 -0.041 0.000 2.404 8 F HA 0.683 5.212 4.527 0.002 0.000 0.354 8 F C -1.014 174.742 175.800 -0.074 0.000 1.122 8 F CA -1.256 56.718 58.000 -0.043 0.000 1.080 8 F CB 0.490 39.495 39.000 0.008 0.000 1.131 8 F HN 0.292 nan 8.300 nan 0.000 0.471 9 I N 6.147 126.261 120.570 -0.760 0.000 2.436 9 I HA 0.513 4.684 4.170 0.003 0.000 0.289 9 I C -0.449 175.111 176.117 -0.928 0.000 1.010 9 I CA -0.869 60.015 61.300 -0.692 0.000 1.098 9 I CB 1.026 38.758 38.000 -0.446 0.000 1.266 9 I HN 0.736 nan 8.210 nan 0.000 0.434 10 A N 7.655 130.028 122.820 -0.745 0.000 2.319 10 A HA 0.756 5.077 4.320 0.003 0.000 0.310 10 A C -0.432 177.031 177.584 -0.202 0.000 1.152 10 A CA -0.520 51.185 52.037 -0.553 0.000 0.783 10 A CB 0.798 19.423 19.000 -0.625 0.000 1.184 10 A HN 0.644 nan 8.150 nan 0.000 0.474 11 I N 3.184 123.683 120.570 -0.119 0.000 2.337 11 I HA 0.127 4.298 4.170 0.003 0.000 0.291 11 I C 0.538 176.660 176.117 0.009 0.000 1.046 11 I CA -0.108 61.183 61.300 -0.016 0.000 1.324 11 I CB 0.904 38.916 38.000 0.021 0.000 1.409 11 I HN 0.643 nan 8.210 nan 0.000 0.494 12 K N 7.341 127.769 120.400 0.047 0.000 2.149 12 K HA 0.169 4.490 4.320 0.003 0.000 0.245 12 K C -1.556 175.069 176.600 0.041 0.000 1.024 12 K CA -1.263 55.062 56.287 0.062 0.000 0.899 12 K CB 0.254 32.843 32.500 0.148 0.000 1.038 12 K HN 0.222 nan 8.250 nan 0.000 0.496 13 P HA -0.237 nan 4.420 nan 0.000 0.216 13 P C 0.553 177.877 177.300 0.041 0.000 1.150 13 P CA 1.487 64.551 63.100 -0.060 0.000 0.843 13 P CB 0.053 31.593 31.700 -0.266 0.000 0.787 14 D N -1.220 119.258 120.400 0.130 0.000 2.219 14 D HA -0.077 4.565 4.640 0.003 0.000 0.205 14 D C 2.144 178.501 176.300 0.095 0.000 0.970 14 D CA 1.486 55.576 54.000 0.149 0.000 0.851 14 D CB -1.417 39.511 40.800 0.214 0.000 0.943 14 D HN 0.153 nan 8.370 nan 0.000 0.488 15 G N 1.023 109.875 108.800 0.086 0.000 2.402 15 G HA2 -0.150 3.811 3.960 0.003 0.000 0.216 15 G HA3 -0.150 3.811 3.960 0.003 0.000 0.216 15 G C 1.886 176.807 174.900 0.035 0.000 1.162 15 G CA 0.953 46.084 45.100 0.051 0.000 0.777 15 G HN 0.284 nan 8.290 nan 0.000 0.539 16 V N 0.359 120.311 119.914 0.063 0.000 2.307 16 V HA -0.170 3.952 4.120 0.003 0.000 0.245 16 V C 2.939 179.069 176.094 0.060 0.000 1.045 16 V CA 1.719 64.070 62.300 0.085 0.000 1.024 16 V CB -0.408 31.517 31.823 0.171 0.000 0.651 16 V HN 0.283 nan 8.190 nan 0.000 0.449 17 Q N 0.085 119.920 119.800 0.059 0.000 2.124 17 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 17 Q C 2.176 178.195 176.000 0.031 0.000 0.977 17 Q CA 1.348 57.181 55.803 0.049 0.000 0.850 17 Q CB -0.192 28.579 28.738 0.056 0.000 0.901 17 Q HN 0.588 nan 8.270 nan 0.000 0.429 18 R N -0.627 119.888 120.500 0.025 0.000 2.356 18 R HA 0.145 4.487 4.340 0.003 0.000 0.234 18 R C 0.599 176.883 176.300 -0.028 0.000 0.929 18 R CA 0.437 56.542 56.100 0.008 0.000 1.084 18 R CB 0.327 30.639 30.300 0.020 0.000 1.105 18 R HN 0.257 nan 8.270 nan 0.000 0.515 19 G N 1.468 110.249 108.800 -0.031 0.000 2.298 19 G HA2 -0.242 3.719 3.960 0.003 0.000 0.287 19 G HA3 -0.242 3.719 3.960 0.003 0.000 0.287 19 G C 0.263 175.097 174.900 -0.110 0.000 1.075 19 G CA -0.122 44.944 45.100 -0.056 0.000 0.960 19 G HN 0.345 nan 8.290 nan 0.000 0.502 20 L N -0.632 120.517 121.223 -0.124 0.000 2.766 20 L HA 0.158 4.500 4.340 0.003 0.000 0.242 20 L C 2.483 179.273 176.870 -0.133 0.000 1.136 20 L CA -0.142 54.566 54.840 -0.220 0.000 0.933 20 L CB 0.414 42.304 42.059 -0.282 0.000 1.241 20 L HN 0.225 nan 8.230 nan 0.000 0.522 21 V N 0.722 120.597 119.914 -0.064 0.000 2.287 21 V HA -0.247 3.874 4.120 0.003 0.000 0.248 21 V C 2.602 178.694 176.094 -0.003 0.000 1.053 21 V CA 2.423 64.713 62.300 -0.016 0.000 1.027 21 V CB -1.085 30.729 31.823 -0.015 0.000 0.646 21 V HN 0.591 nan 8.190 nan 0.000 0.447 22 G N -0.598 108.186 108.800 -0.026 0.000 2.421 22 G HA2 -0.215 3.746 3.960 0.003 0.000 0.216 22 G HA3 -0.215 3.746 3.960 0.003 0.000 0.216 22 G C 1.477 176.382 174.900 0.008 0.000 1.171 22 G CA 0.723 45.822 45.100 -0.002 0.000 0.775 22 G HN 0.503 nan 8.290 nan 0.000 0.543 23 E N 0.387 120.556 120.200 -0.051 0.000 2.085 23 E HA -0.101 4.250 4.350 0.003 0.000 0.194 23 E C 2.602 179.222 176.600 0.034 0.000 0.994 23 E CA 0.713 57.087 56.400 -0.043 0.000 0.801 23 E CB -0.189 29.371 29.700 -0.234 0.000 0.743 23 E HN 0.520 nan 8.360 nan 0.000 0.453 24 I N 0.869 121.457 120.570 0.029 0.000 2.202 24 I HA -0.259 3.913 4.170 0.003 0.000 0.242 24 I C 2.484 178.726 176.117 0.207 0.000 1.091 24 I CA 0.913 62.289 61.300 0.127 0.000 1.368 24 I CB -0.231 37.832 38.000 0.105 0.000 1.058 24 I HN 0.025 nan 8.210 nan 0.000 0.410 25 I N 0.637 121.322 120.570 0.190 0.000 2.208 25 I HA -0.331 3.841 4.170 0.003 0.000 0.245 25 I C 2.609 178.864 176.117 0.230 0.000 1.097 25 I CA 1.399 62.872 61.300 0.288 0.000 1.363 25 I CB -0.421 37.759 38.000 0.300 0.000 1.051 25 I HN 0.205 nan 8.210 nan 0.000 0.413 26 K N 0.902 121.392 120.400 0.150 0.000 2.063 26 K HA -0.207 4.115 4.320 0.003 0.000 0.208 26 K C 2.365 178.998 176.600 0.054 0.000 1.048 26 K CA 1.266 57.614 56.287 0.103 0.000 0.928 26 K CB 0.036 32.580 32.500 0.073 0.000 0.713 26 K HN 0.150 nan 8.250 nan 0.000 0.442 27 R N -0.200 120.321 120.500 0.036 0.000 2.091 27 R HA -0.139 4.203 4.340 0.003 0.000 0.238 27 R C 2.287 178.450 176.300 -0.228 0.000 1.136 27 R CA 1.505 57.551 56.100 -0.089 0.000 0.959 27 R CB -0.751 29.481 30.300 -0.114 0.000 0.856 27 R HN 0.274 nan 8.270 nan 0.000 0.437 28 F N 1.167 120.940 119.950 -0.295 0.000 2.206 28 F HA -0.037 4.492 4.527 0.003 0.000 0.298 28 F C 2.455 178.070 175.800 -0.308 0.000 1.090 28 F CA 0.959 58.644 58.000 -0.525 0.000 1.323 28 F CB -0.203 37.864 39.000 -1.556 0.000 1.028 28 F HN 0.075 nan 8.300 nan 0.000 0.492 29 E N 0.197 120.429 120.200 0.053 0.000 2.031 29 E HA -0.277 4.075 4.350 0.003 0.000 0.193 29 E C 2.256 178.904 176.600 0.079 0.000 0.994 29 E CA 1.502 58.025 56.400 0.204 0.000 0.800 29 E CB -0.348 29.503 29.700 0.251 0.000 0.752 29 E HN 0.567 nan 8.360 nan 0.000 0.447 30 Q N 1.016 120.822 119.800 0.010 0.000 2.224 30 Q HA -0.186 4.155 4.340 0.003 0.000 0.203 30 Q C 1.893 177.829 176.000 -0.106 0.000 0.970 30 Q CA 1.357 57.139 55.803 -0.035 0.000 0.865 30 Q CB -0.125 28.590 28.738 -0.038 0.000 0.922 30 Q HN -0.069 nan 8.270 nan 0.000 0.445 31 K N 0.641 120.939 120.400 -0.172 0.000 2.148 31 K HA -0.046 4.276 4.320 0.003 0.000 0.204 31 K C 1.170 177.537 176.600 -0.390 0.000 1.050 31 K CA 1.787 57.885 56.287 -0.314 0.000 0.942 31 K CB -0.252 31.990 32.500 -0.430 0.000 0.724 31 K HN 0.501 nan 8.250 nan 0.000 0.446 32 G N -1.893 106.755 108.800 -0.254 0.000 2.205 32 G HA2 -0.164 3.798 3.960 0.003 0.000 0.180 32 G HA3 -0.164 3.798 3.960 0.003 0.000 0.180 32 G C -0.194 174.675 174.900 -0.053 0.000 1.004 32 G CA -0.185 44.800 45.100 -0.191 0.000 0.670 32 G HN 0.110 nan 8.290 nan 0.000 0.496 33 F N 1.498 121.541 119.950 0.155 0.000 2.459 33 F HA 0.600 5.128 4.527 0.003 0.000 0.346 33 F C 1.189 177.287 175.800 0.497 0.000 1.128 33 F CA -0.483 57.704 58.000 0.311 0.000 1.268 33 F CB 0.678 39.873 39.000 0.325 0.000 1.161 33 F HN 0.039 nan 8.300 nan 0.000 0.583 34 R N 3.019 123.907 120.500 0.646 0.000 2.346 34 R HA 0.406 4.747 4.340 0.003 0.000 0.311 34 R C -0.861 175.546 176.300 0.179 0.000 0.983 34 R CA -0.800 55.518 56.100 0.362 0.000 0.880 34 R CB 0.853 31.192 30.300 0.063 0.000 1.100 34 R HN 0.705 nan 8.270 nan 0.000 0.453 35 L N 5.374 126.531 121.223 -0.110 0.000 2.410 35 L HA 0.045 4.386 4.340 0.003 0.000 0.273 35 L C 0.858 177.569 176.870 -0.266 0.000 1.152 35 L CA 0.137 54.570 54.840 -0.679 0.000 0.855 35 L CB 1.547 43.231 42.059 -0.624 0.000 1.129 35 L HN 0.668 nan 8.230 nan 0.000 0.463 36 V N 3.513 123.200 119.914 -0.378 0.000 3.371 36 V HA 0.487 4.609 4.120 0.003 0.000 0.246 36 V C 0.461 176.403 176.094 -0.252 0.000 1.303 36 V CA 0.799 62.974 62.300 -0.208 0.000 1.156 36 V CB 1.113 32.825 31.823 -0.186 0.000 0.929 36 V HN 0.727 nan 8.190 nan 0.000 0.459 37 G N 0.937 109.482 108.800 -0.425 0.000 2.701 37 G HA2 0.644 4.605 3.960 0.003 0.000 0.300 37 G HA3 0.644 4.605 3.960 0.003 0.000 0.300 37 G C -2.227 172.544 174.900 -0.215 0.000 1.410 37 G CA -0.415 44.435 45.100 -0.418 0.000 1.014 37 G HN 0.492 nan 8.290 nan 0.000 0.509 38 L N 0.883 122.180 121.223 0.123 0.000 2.543 38 L HA 0.816 5.157 4.340 0.003 0.000 0.265 38 L C -1.023 176.005 176.870 0.265 0.000 0.945 38 L CA -0.667 54.274 54.840 0.169 0.000 0.869 38 L CB 2.110 44.176 42.059 0.011 0.000 1.294 38 L HN 0.533 nan 8.230 nan 0.000 0.405 39 K N 4.287 124.842 120.400 0.257 0.000 2.550 39 K HA 0.406 4.728 4.320 0.003 0.000 0.252 39 K C -2.083 174.636 176.600 0.199 0.000 0.943 39 K CA -0.572 55.816 56.287 0.169 0.000 0.806 39 K CB 1.730 34.229 32.500 -0.002 0.000 1.289 39 K HN 0.497 nan 8.250 nan 0.000 0.435 40 F N 6.424 126.389 119.950 0.025 0.000 2.404 40 F HA 0.500 5.028 4.527 0.003 0.000 0.354 40 F C -0.470 175.336 175.800 0.010 0.000 1.122 40 F CA -0.319 57.691 58.000 0.017 0.000 1.080 40 F CB 0.691 39.698 39.000 0.012 0.000 1.131 40 F HN 0.503 nan 8.300 nan 0.000 0.471 41 M N 4.405 123.752 119.600 -0.421 0.000 2.603 41 M HA 0.387 4.869 4.480 0.003 0.000 0.275 41 M C -1.919 174.171 176.300 -0.351 0.000 1.226 41 M CA -0.935 54.182 55.300 -0.305 0.000 0.870 41 M CB 2.230 34.763 32.600 -0.112 0.000 1.716 41 M HN 0.529 nan 8.290 nan 0.000 0.482 42 Q N 1.944 121.586 119.800 -0.263 0.000 2.360 42 Q HA 0.671 5.012 4.340 0.003 0.000 0.254 42 Q C -0.846 175.085 176.000 -0.116 0.000 0.975 42 Q CA -0.356 55.319 55.803 -0.214 0.000 0.912 42 Q CB 1.728 30.322 28.738 -0.239 0.000 1.212 42 Q HN 0.871 nan 8.270 nan 0.000 0.452 43 A N 3.418 126.208 122.820 -0.051 0.000 2.454 43 A HA 0.285 4.607 4.320 0.003 0.000 0.260 43 A C 0.292 177.913 177.584 0.062 0.000 1.106 43 A CA -0.092 51.912 52.037 -0.055 0.000 0.780 43 A CB 0.206 19.205 19.000 -0.002 0.000 1.044 43 A HN 0.857 nan 8.150 nan 0.000 0.498 44 S N 2.109 117.788 115.700 -0.035 0.000 2.593 44 S HA 0.139 4.610 4.470 0.003 0.000 0.269 44 S C 0.728 175.259 174.600 -0.114 0.000 1.334 44 S CA 0.072 58.267 58.200 -0.008 0.000 1.015 44 S CB 0.667 63.819 63.200 -0.080 0.000 0.912 44 S HN 0.716 nan 8.310 nan 0.000 0.541 45 E N 0.748 120.781 120.200 -0.279 0.000 2.110 45 E HA -0.178 4.173 4.350 0.003 0.000 0.193 45 E C 1.131 177.651 176.600 -0.133 0.000 0.988 45 E CA 1.429 57.670 56.400 -0.266 0.000 0.804 45 E CB -0.184 29.310 29.700 -0.342 0.000 0.745 45 E HN 0.671 nan 8.360 nan 0.000 0.458 46 D N 0.775 121.102 120.400 -0.122 0.000 2.117 46 D HA -0.154 4.488 4.640 0.003 0.000 0.197 46 D C 1.999 178.235 176.300 -0.106 0.000 0.987 46 D CA 0.657 54.604 54.000 -0.087 0.000 0.829 46 D CB -0.209 40.538 40.800 -0.088 0.000 0.961 46 D HN 0.083 nan 8.370 nan 0.000 0.460 47 L N 0.385 121.497 121.223 -0.184 0.000 2.056 47 L HA -0.077 4.265 4.340 0.003 0.000 0.207 47 L C 2.199 178.929 176.870 -0.233 0.000 1.078 47 L CA 1.217 55.873 54.840 -0.308 0.000 0.749 47 L CB -0.274 41.469 42.059 -0.527 0.000 0.901 47 L HN -0.008 nan 8.230 nan 0.000 0.433 48 L N -0.902 120.250 121.223 -0.118 0.000 2.093 48 L HA -0.184 4.157 4.340 0.003 0.000 0.208 48 L C 2.516 179.524 176.870 0.230 0.000 1.085 48 L CA 1.182 56.072 54.840 0.084 0.000 0.755 48 L CB -0.523 41.620 42.059 0.141 0.000 0.904 48 L HN 0.195 nan 8.230 nan 0.000 0.435 49 K N -0.207 120.290 120.400 0.161 0.000 2.097 49 K HA -0.222 4.100 4.320 0.003 0.000 0.206 49 K C 2.064 178.824 176.600 0.267 0.000 1.049 49 K CA 1.314 57.804 56.287 0.339 0.000 0.933 49 K CB 0.003 32.660 32.500 0.261 0.000 0.717 49 K HN 0.078 nan 8.250 nan 0.000 0.442 50 E N 0.272 120.536 120.200 0.107 0.000 2.112 50 E HA -0.164 4.188 4.350 0.003 0.000 0.190 50 E C 1.814 178.442 176.600 0.047 0.000 0.979 50 E CA 1.152 57.578 56.400 0.044 0.000 0.814 50 E CB -0.078 29.603 29.700 -0.032 0.000 0.762 50 E HN 0.325 nan 8.360 nan 0.000 0.460 51 H N -1.137 117.891 119.070 -0.070 0.000 2.357 51 H HA -0.121 4.437 4.556 0.003 0.000 0.301 51 H C 0.222 175.443 175.328 -0.178 0.000 1.082 51 H CA 1.249 57.206 56.048 -0.152 0.000 1.342 51 H CB 0.153 29.783 29.762 -0.219 0.000 1.389 51 H HN 0.225 nan 8.280 nan 0.000 0.511 52 Y N 0.281 120.694 120.300 0.188 0.000 2.811 52 Y HA 0.120 4.672 4.550 0.003 0.000 0.330 52 Y C 1.674 177.706 175.900 0.220 0.000 1.081 52 Y CA -0.174 58.055 58.100 0.215 0.000 1.408 52 Y CB 0.265 38.959 38.460 0.389 0.000 1.235 52 Y HN -0.007 nan 8.280 nan 0.000 0.529 53 V N 0.215 120.232 119.914 0.172 0.000 2.490 53 V HA -0.244 3.877 4.120 0.003 0.000 0.250 53 V C 1.430 177.506 176.094 -0.029 0.000 1.061 53 V CA 2.222 64.549 62.300 0.046 0.000 1.064 53 V CB 0.032 31.862 31.823 0.012 0.000 0.670 53 V HN 0.413 nan 8.190 nan 0.000 0.461 54 D N -0.141 120.273 120.400 0.023 0.000 2.350 54 D HA -0.018 4.624 4.640 0.003 0.000 0.216 54 D C 1.357 177.654 176.300 -0.005 0.000 0.968 54 D CA 1.012 55.018 54.000 0.009 0.000 0.894 54 D CB 0.053 40.880 40.800 0.045 0.000 0.909 54 D HN 0.457 nan 8.370 nan 0.000 0.520 55 L N 0.148 121.373 121.223 0.003 0.000 3.014 55 L HA 0.183 4.525 4.340 0.003 0.000 0.263 55 L C 1.884 178.518 176.870 -0.394 0.000 1.207 55 L CA -0.205 54.606 54.840 -0.049 0.000 1.017 55 L CB 0.338 42.532 42.059 0.224 0.000 1.360 55 L HN -0.114 nan 8.230 nan 0.000 0.560 56 K N -0.840 119.142 120.400 -0.697 0.000 2.283 56 K HA -0.100 4.222 4.320 0.003 0.000 0.202 56 K C 0.671 176.788 176.600 -0.804 0.000 1.048 56 K CA 1.390 56.809 56.287 -1.447 0.000 0.948 56 K CB 0.106 32.007 32.500 -0.998 0.000 0.742 56 K HN 0.160 nan 8.250 nan 0.000 0.458 57 D N 0.540 120.674 120.400 -0.443 0.000 2.349 57 D HA 0.049 4.690 4.640 0.003 0.000 0.214 57 D C -0.040 176.114 176.300 -0.243 0.000 1.063 57 D CA 0.077 53.914 54.000 -0.271 0.000 0.847 57 D CB 0.344 41.034 40.800 -0.184 0.000 0.933 57 D HN 0.131 nan 8.370 nan 0.000 0.513 58 R N 1.574 121.865 120.500 -0.348 0.000 2.539 58 R HA 0.147 4.489 4.340 0.003 0.000 0.275 58 R C -1.468 174.578 176.300 -0.423 0.000 1.077 58 R CA -1.242 54.582 56.100 -0.460 0.000 1.097 58 R CB -0.016 29.746 30.300 -0.897 0.000 1.018 58 R HN -0.039 nan 8.270 nan 0.000 0.483 59 P HA -0.078 nan 4.420 nan 0.000 0.230 59 P C 0.713 178.004 177.300 -0.014 0.000 1.158 59 P CA 1.031 64.079 63.100 -0.087 0.000 0.769 59 P CB 0.000 31.705 31.700 0.009 0.000 0.807 60 F N -3.973 116.024 119.950 0.078 0.000 2.765 60 F HA 0.300 4.828 4.527 0.002 0.000 0.302 60 F C 1.786 177.628 175.800 0.071 0.000 1.111 60 F CA -0.967 57.065 58.000 0.053 0.000 1.359 60 F CB -1.456 37.558 39.000 0.024 0.000 1.097 60 F HN -0.286 nan 8.300 nan 0.000 0.577 61 F N 2.271 122.080 119.950 -0.234 0.000 2.095 61 F HA -0.075 4.454 4.527 0.003 0.000 0.298 61 F C 2.360 178.153 175.800 -0.011 0.000 1.104 61 F CA 1.450 59.374 58.000 -0.127 0.000 1.232 61 F CB -0.707 38.176 39.000 -0.194 0.000 0.987 61 F HN 0.077 nan 8.300 nan 0.000 0.475 62 A N 0.167 122.973 122.820 -0.023 0.000 1.877 62 A HA -0.069 4.252 4.320 0.003 0.000 0.216 62 A C 2.499 180.031 177.584 -0.088 0.000 1.186 62 A CA 1.767 53.750 52.037 -0.090 0.000 0.620 62 A CB -1.795 17.214 19.000 0.016 0.000 0.822 62 A HN 0.505 nan 8.150 nan 0.000 0.443 63 G N -0.529 108.267 108.800 -0.006 0.000 2.408 63 G HA2 -0.064 3.898 3.960 0.003 0.000 0.217 63 G HA3 -0.064 3.898 3.960 0.003 0.000 0.217 63 G C 1.483 176.399 174.900 0.027 0.000 1.150 63 G CA 1.117 46.233 45.100 0.026 0.000 0.776 63 G HN 0.475 nan 8.290 nan 0.000 0.542 64 L N 0.799 122.015 121.223 -0.011 0.000 2.027 64 L HA 0.031 4.373 4.340 0.003 0.000 0.206 64 L C 2.882 179.694 176.870 -0.096 0.000 1.074 64 L CA 1.442 56.250 54.840 -0.054 0.000 0.745 64 L CB -0.539 41.447 42.059 -0.122 0.000 0.898 64 L HN 0.063 nan 8.230 nan 0.000 0.433 65 V N 0.021 119.786 119.914 -0.248 0.000 2.343 65 V HA -0.310 3.812 4.120 0.003 0.000 0.247 65 V C 2.663 178.730 176.094 -0.047 0.000 1.051 65 V CA 2.135 64.319 62.300 -0.194 0.000 1.036 65 V CB -0.735 30.827 31.823 -0.435 0.000 0.654 65 V HN 0.530 nan 8.190 nan 0.000 0.451 66 K N -0.760 119.619 120.400 -0.034 0.000 2.063 66 K HA -0.259 4.063 4.320 0.003 0.000 0.208 66 K C 2.282 178.950 176.600 0.114 0.000 1.048 66 K CA 2.144 58.459 56.287 0.047 0.000 0.928 66 K CB -0.349 32.175 32.500 0.040 0.000 0.713 66 K HN 0.547 nan 8.250 nan 0.000 0.442 67 Y N 0.689 120.997 120.300 0.014 0.000 2.163 67 Y HA -0.142 4.410 4.550 0.002 0.000 0.288 67 Y C 1.888 177.820 175.900 0.054 0.000 1.136 67 Y CA 1.466 59.582 58.100 0.027 0.000 1.147 67 Y CB -0.056 38.410 38.460 0.009 0.000 0.987 67 Y HN 0.023 nan 8.280 nan 0.000 0.509 68 M N -0.585 118.945 119.600 -0.117 0.000 2.549 68 M HA -0.147 4.334 4.480 0.003 0.000 0.260 68 M C 1.382 177.651 176.300 -0.051 0.000 1.076 68 M CA 1.476 56.702 55.300 -0.124 0.000 1.090 68 M CB -1.258 31.444 32.600 0.170 0.000 1.418 68 M HN 0.512 nan 8.290 nan 0.000 0.486 69 H N -0.405 118.592 119.070 -0.122 0.000 2.648 69 H HA 0.099 4.656 4.556 0.002 0.000 0.265 69 H C 1.872 177.132 175.328 -0.113 0.000 0.961 69 H CA 1.080 57.070 56.048 -0.097 0.000 1.185 69 H CB 0.481 30.202 29.762 -0.067 0.000 1.449 69 H HN 0.290 nan 8.280 nan 0.000 0.523 70 S N -1.332 114.264 115.700 -0.175 0.000 2.522 70 S HA 0.196 4.667 4.470 0.003 0.000 0.227 70 S C 1.116 175.597 174.600 -0.198 0.000 0.986 70 S CA 0.366 58.467 58.200 -0.165 0.000 0.929 70 S CB 0.191 63.351 63.200 -0.066 0.000 0.769 70 S HN 0.466 nan 8.310 nan 0.000 0.529 71 G N 1.065 109.719 108.800 -0.244 0.000 2.692 71 G HA2 0.595 4.556 3.960 0.003 0.000 0.291 71 G HA3 0.595 4.556 3.960 0.003 0.000 0.291 71 G C -3.490 171.286 174.900 -0.207 0.000 1.423 71 G CA -1.505 43.480 45.100 -0.191 0.000 0.843 71 G HN 0.073 nan 8.290 nan 0.000 0.486 72 P HA 0.423 nan 4.420 nan 0.000 0.274 72 P C -0.008 177.168 177.300 -0.206 0.000 1.231 72 P CA -0.214 62.691 63.100 -0.326 0.000 0.790 72 P CB 1.629 32.990 31.700 -0.566 0.000 0.951 73 V N -0.386 119.402 119.914 -0.210 0.000 2.960 73 V HA 0.594 4.716 4.120 0.003 0.000 0.315 73 V C -0.424 175.677 176.094 0.011 0.000 1.087 73 V CA -1.053 61.218 62.300 -0.050 0.000 0.982 73 V CB 2.022 33.850 31.823 0.008 0.000 1.039 73 V HN 0.217 nan 8.190 nan 0.000 0.437 74 V N 2.613 122.578 119.914 0.085 0.000 2.313 74 V HA 0.741 4.863 4.120 0.003 0.000 0.278 74 V C 0.673 176.774 176.094 0.013 0.000 1.017 74 V CA 0.047 62.430 62.300 0.138 0.000 0.823 74 V CB 0.805 32.730 31.823 0.170 0.000 1.010 74 V HN 1.294 nan 8.190 nan 0.000 0.443 75 A N 7.320 130.173 122.820 0.055 0.000 2.328 75 A HA 0.903 5.225 4.320 0.003 0.000 0.284 75 A C -0.279 177.472 177.584 0.278 0.000 1.160 75 A CA -0.286 51.792 52.037 0.070 0.000 0.818 75 A CB 0.525 19.644 19.000 0.198 0.000 1.087 75 A HN 0.807 nan 8.150 nan 0.000 0.504 76 M N 2.075 121.719 119.600 0.074 0.000 2.550 76 M HA 0.476 4.958 4.480 0.003 0.000 0.292 76 M C -1.370 174.820 176.300 -0.184 0.000 1.221 76 M CA -0.675 54.600 55.300 -0.042 0.000 0.873 76 M CB 2.566 35.109 32.600 -0.095 0.000 1.727 76 M HN 0.313 nan 8.290 nan 0.000 0.459 77 V N 1.092 120.739 119.914 -0.446 0.000 2.487 77 V HA 0.516 4.637 4.120 0.003 0.000 0.298 77 V C -1.625 174.174 176.094 -0.492 0.000 1.028 77 V CA -0.495 61.575 62.300 -0.383 0.000 0.860 77 V CB 1.691 33.219 31.823 -0.493 0.000 0.991 77 V HN 0.817 nan 8.190 nan 0.000 0.427 78 W N 1.975 123.137 121.300 -0.230 0.000 2.736 78 W HA 0.674 5.336 4.660 0.002 0.000 0.335 78 W C -0.011 176.422 176.519 -0.142 0.000 1.059 78 W CA -0.407 56.830 57.345 -0.181 0.000 1.226 78 W CB 1.663 30.962 29.460 -0.269 0.000 1.416 78 W HN 0.515 nan 8.180 nan 0.000 0.505 79 E N 1.472 121.787 120.200 0.193 0.000 2.199 79 E HA 0.738 5.090 4.350 0.003 0.000 0.269 79 E C -0.143 176.631 176.600 0.290 0.000 0.899 79 E CA -0.607 55.869 56.400 0.127 0.000 0.772 79 E CB 1.688 31.412 29.700 0.041 0.000 1.155 79 E HN 0.662 nan 8.360 nan 0.000 0.408 80 G N 2.623 111.571 108.800 0.247 0.000 2.325 80 G HA2 0.094 4.056 3.960 0.003 0.000 0.297 80 G HA3 0.094 4.056 3.960 0.003 0.000 0.297 80 G C -1.608 173.506 174.900 0.357 0.000 1.448 80 G CA -0.994 44.406 45.100 0.500 0.000 0.838 80 G HN 0.483 nan 8.290 nan 0.000 0.579 81 L N 1.218 122.705 121.223 0.441 0.000 2.534 81 L HA 0.180 4.521 4.340 0.003 0.000 0.271 81 L C 0.926 177.976 176.870 0.300 0.000 1.178 81 L CA 0.886 55.902 54.840 0.292 0.000 0.907 81 L CB -0.829 41.444 42.059 0.358 0.000 1.164 81 L HN 0.919 nan 8.230 nan 0.000 0.482 82 N N 2.434 121.233 118.700 0.165 0.000 2.710 82 N HA -0.219 4.522 4.740 0.003 0.000 0.249 82 N C 1.110 176.683 175.510 0.105 0.000 1.059 82 N CA 0.720 53.844 53.050 0.123 0.000 0.720 82 N CB -0.814 37.745 38.487 0.121 0.000 0.983 82 N HN 0.519 nan 8.380 nan 0.000 0.544 83 V N -0.680 119.245 119.914 0.018 0.000 2.594 83 V HA -0.196 3.925 4.120 0.003 0.000 0.253 83 V C 1.806 177.793 176.094 -0.178 0.000 1.069 83 V CA 2.046 64.166 62.300 -0.299 0.000 1.082 83 V CB 0.022 31.537 31.823 -0.513 0.000 0.680 83 V HN 0.383 nan 8.190 nan 0.000 0.469 84 V N 0.062 119.939 119.914 -0.062 0.000 2.244 84 V HA -0.265 3.856 4.120 0.003 0.000 0.244 84 V C 2.411 178.500 176.094 -0.008 0.000 1.042 84 V CA 2.632 64.916 62.300 -0.027 0.000 1.006 84 V CB -0.759 31.065 31.823 0.002 0.000 0.641 84 V HN 0.569 nan 8.190 nan 0.000 0.446 85 K N -0.354 120.054 120.400 0.013 0.000 2.025 85 K HA -0.165 4.157 4.320 0.003 0.000 0.207 85 K C 2.197 178.815 176.600 0.030 0.000 1.049 85 K CA 1.925 58.227 56.287 0.024 0.000 0.933 85 K CB -0.277 32.243 32.500 0.034 0.000 0.714 85 K HN 0.501 nan 8.250 nan 0.000 0.438 86 T N -0.061 114.527 114.554 0.056 0.000 2.821 86 T HA -0.078 4.274 4.350 0.003 0.000 0.267 86 T C 1.746 176.473 174.700 0.045 0.000 1.046 86 T CA 1.240 63.393 62.100 0.090 0.000 1.139 86 T CB -0.470 68.544 68.868 0.244 0.000 0.871 86 T HN 0.506 nan 8.240 nan 0.000 0.454 87 G N 1.983 110.788 108.800 0.007 0.000 2.440 87 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 87 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 87 G C 1.776 176.691 174.900 0.027 0.000 1.154 87 G CA 0.333 45.453 45.100 0.034 0.000 0.767 87 G HN 0.315 nan 8.290 nan 0.000 0.552 88 R N 0.057 120.562 120.500 0.007 0.000 2.096 88 R HA -0.011 4.330 4.340 0.003 0.000 0.235 88 R C 2.684 178.981 176.300 -0.004 0.000 1.127 88 R CA 0.907 57.007 56.100 0.000 0.000 0.968 88 R CB -1.007 29.293 30.300 -0.000 0.000 0.861 88 R HN 0.378 nan 8.270 nan 0.000 0.440 89 V N 1.383 121.293 119.914 -0.008 0.000 2.358 89 V HA -0.230 3.891 4.120 0.003 0.000 0.246 89 V C 2.441 178.508 176.094 -0.044 0.000 1.047 89 V CA 1.656 63.944 62.300 -0.019 0.000 1.035 89 V CB -0.415 31.401 31.823 -0.012 0.000 0.658 89 V HN 0.240 nan 8.190 nan 0.000 0.452 90 M N -1.006 118.548 119.600 -0.077 0.000 2.159 90 M HA -0.154 4.327 4.480 0.003 0.000 0.263 90 M C 2.068 178.313 176.300 -0.092 0.000 1.063 90 M CA 1.669 56.882 55.300 -0.145 0.000 1.110 90 M CB -0.376 32.023 32.600 -0.335 0.000 1.374 90 M HN 0.253 nan 8.290 nan 0.000 0.411 91 L N -0.229 120.975 121.223 -0.031 0.000 2.109 91 L HA 0.102 4.444 4.340 0.003 0.000 0.207 91 L C 1.291 178.169 176.870 0.012 0.000 1.086 91 L CA 1.406 56.259 54.840 0.022 0.000 0.760 91 L CB -1.108 40.977 42.059 0.043 0.000 0.910 91 L HN 0.471 nan 8.230 nan 0.000 0.437 92 G N -0.738 108.059 108.800 -0.004 0.000 2.757 92 G HA2 -0.168 3.794 3.960 0.003 0.000 0.638 92 G HA3 -0.168 3.794 3.960 0.003 0.000 0.638 92 G C -0.539 174.367 174.900 0.009 0.000 1.344 92 G CA -0.810 44.288 45.100 -0.005 0.000 0.855 92 G HN 0.066 nan 8.290 nan 0.000 0.537 93 E N -0.021 120.183 120.200 0.007 0.000 2.442 93 E HA 0.152 4.504 4.350 0.003 0.000 0.262 93 E C 1.907 178.523 176.600 0.026 0.000 1.004 93 E CA 0.673 57.082 56.400 0.015 0.000 0.928 93 E CB 0.269 29.974 29.700 0.009 0.000 0.937 93 E HN 0.583 nan 8.360 nan 0.000 0.446 94 T N 1.400 115.976 114.554 0.036 0.000 2.699 94 T HA -0.194 4.157 4.350 0.003 0.000 0.268 94 T C 0.992 175.715 174.700 0.039 0.000 1.036 94 T CA 1.234 63.365 62.100 0.052 0.000 1.147 94 T CB -0.130 68.779 68.868 0.067 0.000 0.862 94 T HN 0.292 nan 8.240 nan 0.000 0.446 95 N N 2.143 120.857 118.700 0.022 0.000 2.405 95 N HA 0.119 4.860 4.740 0.003 0.000 0.260 95 N C -2.174 173.342 175.510 0.010 0.000 1.152 95 N CA -2.263 50.793 53.050 0.010 0.000 0.948 95 N CB 1.494 39.981 38.487 0.000 0.000 1.111 95 N HN -0.019 nan 8.380 nan 0.000 0.485 96 P HA -0.092 nan 4.420 nan 0.000 0.219 96 P C 0.706 178.006 177.300 0.000 0.000 1.146 96 P CA 0.974 64.082 63.100 0.012 0.000 0.808 96 P CB 0.188 31.900 31.700 0.020 0.000 0.779 97 A N -0.143 122.675 122.820 -0.003 0.000 1.972 97 A HA -0.188 4.133 4.320 0.003 0.000 0.219 97 A C 1.799 179.378 177.584 -0.009 0.000 1.169 97 A CA 1.826 53.859 52.037 -0.007 0.000 0.635 97 A CB -0.991 18.005 19.000 -0.008 0.000 0.810 97 A HN 0.116 nan 8.150 nan 0.000 0.446 98 D N -0.342 120.054 120.400 -0.006 0.000 2.360 98 D HA 0.110 4.752 4.640 0.003 0.000 0.210 98 D C 0.034 176.328 176.300 -0.009 0.000 1.047 98 D CA 0.176 54.172 54.000 -0.007 0.000 0.854 98 D CB 0.199 40.997 40.800 -0.003 0.000 0.936 98 D HN 0.224 nan 8.370 nan 0.000 0.514 99 S N 1.744 117.438 115.700 -0.010 0.000 2.549 99 S HA 0.101 4.572 4.470 0.003 0.000 0.279 99 S C 0.595 175.178 174.600 -0.029 0.000 1.321 99 S CA -0.276 57.914 58.200 -0.016 0.000 1.054 99 S CB 1.325 64.519 63.200 -0.011 0.000 0.899 99 S HN -0.029 nan 8.310 nan 0.000 0.497 100 K N 2.841 123.220 120.400 -0.035 0.000 2.185 100 K HA 0.333 4.654 4.320 0.003 0.000 0.271 100 K C -2.637 173.924 176.600 -0.064 0.000 1.013 100 K CA -2.441 53.819 56.287 -0.044 0.000 0.943 100 K CB 0.005 32.481 32.500 -0.040 0.000 0.998 100 K HN 0.273 nan 8.250 nan 0.000 0.468 101 P HA -0.002 nan 4.420 nan 0.000 0.265 101 P C 0.699 177.940 177.300 -0.099 0.000 1.193 101 P CA 0.792 63.834 63.100 -0.096 0.000 0.765 101 P CB 0.455 32.106 31.700 -0.081 0.000 0.823 102 G N 1.353 110.074 108.800 -0.132 0.000 2.284 102 G HA2 -0.202 3.759 3.960 0.003 0.000 0.216 102 G HA3 -0.202 3.759 3.960 0.003 0.000 0.216 102 G C 0.384 175.213 174.900 -0.119 0.000 1.009 102 G CA 0.225 45.253 45.100 -0.119 0.000 0.625 102 G HN 0.814 nan 8.290 nan 0.000 0.501 103 T N -0.629 113.859 114.554 -0.109 0.000 2.874 103 T HA 0.709 5.060 4.350 0.003 0.000 0.281 103 T C 1.756 176.407 174.700 -0.082 0.000 0.994 103 T CA -0.062 61.988 62.100 -0.084 0.000 1.015 103 T CB 1.578 70.412 68.868 -0.056 0.000 1.028 103 T HN 0.249 nan 8.240 nan 0.000 0.523 104 I N 0.576 121.144 120.570 -0.002 0.000 2.142 104 I HA -0.155 4.016 4.170 0.003 0.000 0.240 104 I C 3.123 179.319 176.117 0.131 0.000 1.078 104 I CA 1.382 62.760 61.300 0.130 0.000 1.343 104 I CB -0.325 37.782 38.000 0.178 0.000 1.046 104 I HN 0.674 nan 8.210 nan 0.000 0.405 105 R N 0.558 121.104 120.500 0.077 0.000 2.092 105 R HA -0.079 4.263 4.340 0.003 0.000 0.231 105 R C 2.410 178.714 176.300 0.007 0.000 1.119 105 R CA 1.298 57.439 56.100 0.068 0.000 0.970 105 R CB -0.677 29.655 30.300 0.054 0.000 0.864 105 R HN 0.469 nan 8.270 nan 0.000 0.440 106 G N 1.241 110.015 108.800 -0.044 0.000 2.422 106 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 106 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 106 G C 0.847 175.656 174.900 -0.152 0.000 1.146 106 G CA 0.964 46.015 45.100 -0.082 0.000 0.769 106 G HN 0.226 nan 8.290 nan 0.000 0.547 107 D N -0.387 119.837 120.400 -0.294 0.000 2.213 107 D HA 0.068 4.710 4.640 0.003 0.000 0.205 107 D C 1.433 177.414 176.300 -0.531 0.000 0.961 107 D CA 0.524 54.184 54.000 -0.566 0.000 0.853 107 D CB -0.008 40.160 40.800 -1.053 0.000 0.967 107 D HN 0.385 nan 8.370 nan 0.000 0.496 108 F N -0.107 119.847 119.950 0.007 0.000 2.728 108 F HA 0.198 4.726 4.527 0.003 0.000 0.314 108 F C 0.899 176.710 175.800 0.018 0.000 1.094 108 F CA -0.757 57.251 58.000 0.014 0.000 1.217 108 F CB 0.250 39.262 39.000 0.020 0.000 1.056 108 F HN -0.027 nan 8.300 nan 0.000 0.577 109 C N -1.731 117.660 119.300 0.152 0.000 3.291 109 C HA 0.735 5.196 4.460 0.003 0.000 0.316 109 C C 0.821 175.842 174.990 0.053 0.000 1.391 109 C CA -0.852 58.228 59.018 0.103 0.000 1.394 109 C CB 1.039 28.843 27.740 0.107 0.000 1.744 109 C HN 0.268 nan 8.230 nan 0.000 0.461 110 I N -0.218 120.375 120.570 0.039 0.000 3.739 110 I HA 0.219 4.391 4.170 0.003 0.000 0.272 110 I C 0.767 176.889 176.117 0.008 0.000 1.167 110 I CA 0.242 61.553 61.300 0.018 0.000 1.386 110 I CB -0.034 37.975 38.000 0.015 0.000 1.490 110 I HN 0.767 nan 8.210 nan 0.000 0.452 111 Q N 1.171 120.974 119.800 0.004 0.000 2.274 111 Q HA 0.242 4.584 4.340 0.003 0.000 0.260 111 Q C 0.592 176.582 176.000 -0.016 0.000 0.974 111 Q CA -0.204 55.591 55.803 -0.013 0.000 0.876 111 Q CB 3.099 31.821 28.738 -0.027 0.000 1.297 111 Q HN 0.099 nan 8.270 nan 0.000 0.446 112 V N 3.881 123.780 119.914 -0.026 0.000 2.490 112 V HA -0.136 3.985 4.120 0.003 0.000 0.250 112 V C 1.514 177.580 176.094 -0.047 0.000 1.061 112 V CA 2.733 65.018 62.300 -0.025 0.000 1.064 112 V CB -0.443 31.359 31.823 -0.034 0.000 0.670 112 V HN 0.999 nan 8.190 nan 0.000 0.461 113 G N -0.151 108.597 108.800 -0.087 0.000 2.509 113 G HA2 -0.116 3.846 3.960 0.003 0.000 0.218 113 G HA3 -0.116 3.846 3.960 0.003 0.000 0.218 113 G C 1.038 175.824 174.900 -0.189 0.000 1.124 113 G CA 0.119 45.127 45.100 -0.154 0.000 0.776 113 G HN 0.444 nan 8.290 nan 0.000 0.547 114 R N 0.838 121.283 120.500 -0.092 0.000 2.681 114 R HA 0.128 4.470 4.340 0.003 0.000 0.277 114 R C -0.190 176.137 176.300 0.046 0.000 1.563 114 R CA -0.388 55.696 56.100 -0.028 0.000 1.673 114 R CB 0.171 30.454 30.300 -0.028 0.000 1.258 114 R HN 0.404 nan 8.270 nan 0.000 0.650 115 N N 1.745 120.489 118.700 0.073 0.000 2.320 115 N HA -0.007 4.735 4.740 0.003 0.000 0.237 115 N C 1.232 176.813 175.510 0.118 0.000 1.129 115 N CA -0.142 52.961 53.050 0.088 0.000 0.854 115 N CB -0.434 38.098 38.487 0.076 0.000 1.083 115 N HN 0.628 nan 8.380 nan 0.000 0.504 116 I N -4.045 116.604 120.570 0.133 0.000 3.780 116 I HA -0.391 3.781 4.170 0.003 0.000 0.159 116 I C -0.333 175.853 176.117 0.115 0.000 0.404 116 I CA 1.483 62.859 61.300 0.126 0.000 1.233 116 I CB -1.264 36.803 38.000 0.112 0.000 1.073 116 I HN 0.256 nan 8.210 nan 0.000 0.236 117 I N -0.442 120.203 120.570 0.125 0.000 2.913 117 I HA 0.603 4.774 4.170 0.003 0.000 0.302 117 I C -0.906 175.303 176.117 0.153 0.000 1.246 117 I CA -0.795 60.568 61.300 0.104 0.000 1.010 117 I CB 2.110 40.161 38.000 0.085 0.000 1.259 117 I HN 0.304 nan 8.210 nan 0.000 0.434 118 H N 4.077 123.148 119.070 0.001 0.000 2.717 118 H HA 0.829 5.387 4.556 0.003 0.000 0.366 118 H C -1.085 174.216 175.328 -0.044 0.000 1.132 118 H CA -0.314 55.751 56.048 0.028 0.000 1.180 118 H CB 2.198 32.013 29.762 0.088 0.000 1.678 118 H HN 0.702 nan 8.280 nan 0.000 0.537 119 G N 1.704 110.032 108.800 -0.788 0.000 2.620 119 G HA2 0.409 4.371 3.960 0.003 0.000 0.301 119 G HA3 0.409 4.371 3.960 0.003 0.000 0.301 119 G C -1.097 173.434 174.900 -0.616 0.000 1.347 119 G CA -0.887 43.859 45.100 -0.590 0.000 0.971 119 G HN 0.678 nan 8.290 nan 0.000 0.488 120 S N 0.544 116.105 115.700 -0.231 0.000 2.552 120 S HA 0.085 4.557 4.470 0.003 0.000 0.289 120 S C 1.119 175.717 174.600 -0.003 0.000 1.304 120 S CA 0.343 58.547 58.200 0.008 0.000 1.063 120 S CB 1.151 64.419 63.200 0.112 0.000 0.848 120 S HN 0.804 nan 8.310 nan 0.000 0.499 121 D N 0.632 121.065 120.400 0.054 0.000 2.348 121 D HA 0.021 4.662 4.640 0.003 0.000 0.211 121 D C 0.611 176.938 176.300 0.045 0.000 0.998 121 D CA 0.273 54.302 54.000 0.048 0.000 0.873 121 D CB 0.006 40.851 40.800 0.076 0.000 0.925 121 D HN 0.443 nan 8.370 nan 0.000 0.524 122 S N -1.885 113.846 115.700 0.051 0.000 2.615 122 S HA 0.361 4.832 4.470 0.003 0.000 0.269 122 S C 0.647 175.274 174.600 0.045 0.000 1.161 122 S CA -0.452 57.774 58.200 0.043 0.000 0.817 122 S CB 1.410 64.636 63.200 0.043 0.000 1.131 122 S HN -0.189 nan 8.310 nan 0.000 0.467 123 V N 1.325 121.260 119.914 0.036 0.000 2.407 123 V HA -0.133 3.989 4.120 0.003 0.000 0.248 123 V C 2.731 178.848 176.094 0.038 0.000 1.055 123 V CA 2.425 64.745 62.300 0.034 0.000 1.049 123 V CB -1.085 30.753 31.823 0.026 0.000 0.662 123 V HN 1.020 nan 8.190 nan 0.000 0.455 124 E N 0.329 120.551 120.200 0.037 0.000 2.058 124 E HA -0.217 4.135 4.350 0.003 0.000 0.194 124 E C 2.326 178.954 176.600 0.046 0.000 0.997 124 E CA 1.753 58.175 56.400 0.036 0.000 0.801 124 E CB -0.104 29.615 29.700 0.032 0.000 0.746 124 E HN 0.599 nan 8.360 nan 0.000 0.450 125 S N 0.413 116.149 115.700 0.059 0.000 2.383 125 S HA -0.123 4.349 4.470 0.003 0.000 0.227 125 S C 1.986 176.648 174.600 0.103 0.000 1.026 125 S CA 0.847 59.095 58.200 0.080 0.000 0.981 125 S CB -0.201 63.060 63.200 0.101 0.000 0.818 125 S HN 0.477 nan 8.310 nan 0.000 0.472 126 A N 1.857 124.735 122.820 0.097 0.000 1.883 126 A HA -0.183 4.138 4.320 0.003 0.000 0.217 126 A C 2.016 179.650 177.584 0.085 0.000 1.186 126 A CA 1.600 53.704 52.037 0.110 0.000 0.624 126 A CB -0.647 18.401 19.000 0.080 0.000 0.822 126 A HN 0.543 nan 8.150 nan 0.000 0.444 127 E N -0.605 119.629 120.200 0.058 0.000 2.085 127 E HA -0.226 4.125 4.350 0.003 0.000 0.194 127 E C 2.131 178.757 176.600 0.043 0.000 0.994 127 E CA 1.464 57.890 56.400 0.043 0.000 0.801 127 E CB -0.137 29.582 29.700 0.032 0.000 0.743 127 E HN 0.662 nan 8.360 nan 0.000 0.453 128 K N 1.043 121.470 120.400 0.045 0.000 2.057 128 K HA -0.185 4.137 4.320 0.003 0.000 0.206 128 K C 1.885 178.512 176.600 0.044 0.000 1.050 128 K CA 1.387 57.697 56.287 0.038 0.000 0.935 128 K CB 0.119 32.640 32.500 0.035 0.000 0.715 128 K HN 0.048 nan 8.250 nan 0.000 0.439 129 E N 0.357 120.590 120.200 0.055 0.000 2.107 129 E HA -0.127 4.224 4.350 0.003 0.000 0.191 129 E C 2.027 178.557 176.600 -0.117 0.000 0.982 129 E CA 1.087 57.482 56.400 -0.008 0.000 0.809 129 E CB -0.002 29.689 29.700 -0.015 0.000 0.756 129 E HN 0.309 nan 8.360 nan 0.000 0.459 130 I N 0.736 121.301 120.570 -0.008 0.000 2.226 130 I HA -0.185 3.987 4.170 0.003 0.000 0.245 130 I C 2.503 178.696 176.117 0.126 0.000 1.100 130 I CA 1.244 62.596 61.300 0.088 0.000 1.374 130 I CB -0.427 37.614 38.000 0.069 0.000 1.057 130 I HN 0.166 nan 8.210 nan 0.000 0.413 131 G N 0.644 109.486 108.800 0.069 0.000 2.432 131 G HA2 -0.223 3.739 3.960 0.003 0.000 0.219 131 G HA3 -0.223 3.739 3.960 0.003 0.000 0.219 131 G C 1.625 176.532 174.900 0.011 0.000 1.135 131 G CA 0.474 45.605 45.100 0.052 0.000 0.767 131 G HN 0.240 nan 8.290 nan 0.000 0.550 132 L N -1.209 120.011 121.223 -0.006 0.000 2.068 132 L HA 0.265 4.607 4.340 0.003 0.000 0.204 132 L C 2.336 179.070 176.870 -0.227 0.000 1.076 132 L CA 1.286 56.059 54.840 -0.111 0.000 0.753 132 L CB -0.387 41.610 42.059 -0.102 0.000 0.910 132 L HN 0.328 nan 8.230 nan 0.000 0.439 133 W N -1.564 119.570 121.300 -0.277 0.000 2.576 133 W HA 0.134 4.795 4.660 0.002 0.000 0.270 133 W C 0.405 176.658 176.519 -0.443 0.000 1.255 133 W CA 0.029 57.160 57.345 -0.357 0.000 1.314 133 W CB -0.034 29.165 29.460 -0.436 0.000 1.101 133 W HN -0.125 nan 8.180 nan 0.000 0.595 134 F N -1.023 118.912 119.950 -0.025 0.000 2.522 134 F HA 0.345 4.874 4.527 0.003 0.000 0.324 134 F C 0.144 175.854 175.800 -0.150 0.000 1.077 134 F CA -1.349 56.612 58.000 -0.064 0.000 0.944 134 F CB 0.969 39.995 39.000 0.044 0.000 1.175 134 F HN -0.348 nan 8.300 nan 0.000 0.468 135 H N 2.817 122.008 119.070 0.202 0.000 2.511 135 H HA 0.184 4.742 4.556 0.003 0.000 0.346 135 H C -1.690 173.723 175.328 0.142 0.000 1.128 135 H CA -1.414 54.708 56.048 0.124 0.000 1.342 135 H CB 0.802 30.606 29.762 0.070 0.000 1.470 135 H HN 0.321 nan 8.280 nan 0.000 0.546 136 P HA -0.241 nan 4.420 nan 0.000 0.216 136 P C 1.252 178.622 177.300 0.117 0.000 1.150 136 P CA 1.419 64.598 63.100 0.132 0.000 0.843 136 P CB 0.294 32.050 31.700 0.093 0.000 0.787 137 E N 0.127 120.402 120.200 0.125 0.000 2.482 137 E HA -0.140 4.212 4.350 0.003 0.000 0.196 137 E C 1.221 177.891 176.600 0.117 0.000 1.047 137 E CA 0.881 57.337 56.400 0.094 0.000 0.869 137 E CB -0.690 29.047 29.700 0.061 0.000 0.836 137 E HN 0.384 nan 8.360 nan 0.000 0.520 138 E N 0.650 120.960 120.200 0.183 0.000 2.435 138 E HA 0.133 4.484 4.350 0.003 0.000 0.195 138 E C 0.211 176.907 176.600 0.160 0.000 1.029 138 E CA -0.030 56.503 56.400 0.222 0.000 0.865 138 E CB 0.200 30.125 29.700 0.375 0.000 0.833 138 E HN 0.255 nan 8.360 nan 0.000 0.510 139 L N 1.994 123.269 121.223 0.088 0.000 2.265 139 L HA 0.243 4.585 4.340 0.003 0.000 0.288 139 L C -0.362 176.517 176.870 0.015 0.000 1.058 139 L CA -0.672 54.160 54.840 -0.013 0.000 0.809 139 L CB 1.221 43.251 42.059 -0.049 0.000 1.179 139 L HN -0.198 nan 8.230 nan 0.000 0.429 140 V N 2.220 122.145 119.914 0.019 0.000 2.427 140 V HA 0.297 4.418 4.120 0.003 0.000 0.286 140 V C -0.184 175.983 176.094 0.122 0.000 1.034 140 V CA -0.683 61.663 62.300 0.077 0.000 0.893 140 V CB 1.793 33.669 31.823 0.089 0.000 0.982 140 V HN 0.619 nan 8.190 nan 0.000 0.452 141 D N 3.954 124.426 120.400 0.120 0.000 2.256 141 D HA 0.584 5.226 4.640 0.003 0.000 0.240 141 D C -0.947 175.478 176.300 0.207 0.000 1.062 141 D CA 0.156 54.211 54.000 0.092 0.000 0.832 141 D CB 2.079 42.900 40.800 0.034 0.000 1.135 141 D HN 0.670 nan 8.370 nan 0.000 0.484 142 Y N -1.991 118.311 120.300 0.002 0.000 2.656 142 Y HA 0.458 5.009 4.550 0.003 0.000 0.334 142 Y C -1.193 174.724 175.900 0.028 0.000 1.179 142 Y CA -1.068 57.040 58.100 0.014 0.000 1.050 142 Y CB 0.950 39.418 38.460 0.013 0.000 1.308 142 Y HN -0.023 nan 8.280 nan 0.000 0.456 143 T N 1.967 116.579 114.554 0.097 0.000 2.771 143 T HA 0.366 4.717 4.350 0.003 0.000 0.281 143 T C -0.269 174.509 174.700 0.129 0.000 0.982 143 T CA -0.655 61.460 62.100 0.025 0.000 0.978 143 T CB 1.239 70.137 68.868 0.049 0.000 0.930 143 T HN 0.761 nan 8.240 nan 0.000 0.447 144 S N 1.131 116.873 115.700 0.070 0.000 2.562 144 S HA 0.012 4.483 4.470 0.003 0.000 0.281 144 S C 1.945 176.636 174.600 0.152 0.000 1.333 144 S CA -0.692 57.606 58.200 0.163 0.000 1.052 144 S CB -0.194 63.091 63.200 0.141 0.000 0.884 144 S HN 0.975 nan 8.310 nan 0.000 0.506 145 C N 3.525 122.923 119.300 0.163 0.000 2.437 145 C HA 0.290 4.752 4.460 0.003 0.000 0.283 145 C C 1.947 177.045 174.990 0.179 0.000 1.424 145 C CA 0.313 59.419 59.018 0.147 0.000 1.782 145 C CB -1.981 25.838 27.740 0.131 0.000 1.833 145 C HN 0.854 nan 8.230 nan 0.000 0.532 146 A N -0.306 122.625 122.820 0.185 0.000 2.423 146 A HA 0.174 4.496 4.320 0.003 0.000 0.246 146 A C 2.198 179.901 177.584 0.198 0.000 1.278 146 A CA 0.372 52.554 52.037 0.242 0.000 0.903 146 A CB -0.644 18.465 19.000 0.181 0.000 0.997 146 A HN 0.709 nan 8.150 nan 0.000 0.510 147 Q N 0.865 120.753 119.800 0.146 0.000 2.077 147 Q HA -0.262 4.080 4.340 0.003 0.000 0.206 147 Q C 1.374 177.425 176.000 0.084 0.000 0.989 147 Q CA 2.347 58.236 55.803 0.142 0.000 0.853 147 Q CB -0.232 28.576 28.738 0.116 0.000 0.907 147 Q HN 0.846 nan 8.270 nan 0.000 0.418 148 N N -1.159 117.510 118.700 -0.052 0.000 2.453 148 N HA -0.135 4.606 4.740 0.003 0.000 0.183 148 N C 0.709 175.980 175.510 -0.398 0.000 1.041 148 N CA 0.983 53.874 53.050 -0.266 0.000 0.900 148 N CB 0.000 38.219 38.487 -0.447 0.000 0.961 148 N HN 0.381 nan 8.380 nan 0.000 0.443 149 W N -0.025 121.277 121.300 0.003 0.000 3.114 149 W HA 0.360 5.021 4.660 0.003 0.000 0.279 149 W C 1.393 177.857 176.519 -0.091 0.000 1.277 149 W CA -0.428 56.898 57.345 -0.032 0.000 1.630 149 W CB 0.189 29.633 29.460 -0.027 0.000 1.087 149 W HN -0.012 nan 8.180 nan 0.000 0.637 150 I N -1.836 118.746 120.570 0.021 0.000 2.731 150 I HA -0.006 4.166 4.170 0.003 0.000 0.260 150 I C -0.122 175.715 176.117 -0.466 0.000 1.138 150 I CA 0.613 61.754 61.300 -0.266 0.000 1.461 150 I CB 0.009 37.775 38.000 -0.389 0.000 1.128 150 I HN -0.262 nan 8.210 nan 0.000 0.438 151 Y N 0.953 121.252 120.300 -0.001 0.000 2.485 151 Y HA 0.376 4.927 4.550 0.003 0.000 0.345 151 Y C 0.406 176.276 175.900 -0.050 0.000 0.998 151 Y CA -1.290 56.799 58.100 -0.018 0.000 1.059 151 Y CB 0.835 39.287 38.460 -0.012 0.000 1.234 151 Y HN -0.071 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.277 120.200 0.129 0.000 2.725 152 E HA 0.000 4.352 4.350 0.003 0.000 0.291 152 E CA 0.000 56.421 56.400 0.036 0.000 0.976 152 E CB 0.000 29.720 29.700 0.034 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440