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 3gpa_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDLCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIRE NLIHASDSED SAVDEISIWF PE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.599 177.584 0.024 0.000 1.274 -1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 -1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 0 G N -0.066 108.752 108.800 0.030 0.000 3.518 0 G HA2 0.474 4.432 3.960 -0.004 0.000 0.273 0 G HA3 0.474 4.432 3.960 -0.004 0.000 0.273 0 G C 0.013 174.945 174.900 0.054 0.000 1.199 0 G CA 0.112 45.235 45.100 0.039 0.000 0.899 0 G HN 0.574 nan 8.290 nan 0.000 0.533 1 L N 1.127 122.380 121.223 0.050 0.000 2.477 1 L HA 0.310 4.648 4.340 -0.004 0.000 0.272 1 L C 0.145 177.054 176.870 0.065 0.000 1.157 1 L CA 0.480 55.358 54.840 0.063 0.000 0.889 1 L CB 0.577 42.666 42.059 0.049 0.000 1.158 1 L HN 0.255 nan 8.230 nan 0.000 0.473 2 Q N 4.484 124.334 119.800 0.084 0.000 2.528 2 Q HA 0.633 4.971 4.340 -0.004 0.000 0.289 2 Q C -1.002 175.041 176.000 0.072 0.000 1.091 2 Q CA -1.063 54.781 55.803 0.067 0.000 0.797 2 Q CB 2.408 31.180 28.738 0.057 0.000 1.466 2 Q HN 0.531 nan 8.270 nan 0.000 0.436 3 R N -0.095 120.436 120.500 0.052 0.000 2.778 3 R HA 0.707 5.045 4.340 -0.004 0.000 0.277 3 R C -0.874 175.450 176.300 0.041 0.000 0.977 3 R CA -0.505 55.623 56.100 0.048 0.000 0.950 3 R CB 2.301 32.620 30.300 0.030 0.000 1.165 3 R HN 0.503 nan 8.270 nan 0.000 0.474 4 T N 1.108 115.690 114.554 0.046 0.000 2.864 4 T HA 0.484 4.832 4.350 -0.004 0.000 0.299 4 T C -1.764 172.992 174.700 0.094 0.000 1.166 4 T CA -0.675 61.456 62.100 0.052 0.000 1.007 4 T CB 1.446 70.310 68.868 -0.007 0.000 1.219 4 T HN 0.369 nan 8.240 nan 0.000 0.506 5 L N 3.543 124.847 121.223 0.134 0.000 2.296 5 L HA 0.852 5.190 4.340 -0.004 0.000 0.286 5 L C -1.211 175.779 176.870 0.200 0.000 1.023 5 L CA -0.424 54.527 54.840 0.184 0.000 0.812 5 L CB 1.325 43.548 42.059 0.274 0.000 1.223 5 L HN 0.459 nan 8.230 nan 0.000 0.421 6 V N 6.161 126.179 119.914 0.173 0.000 2.555 6 V HA 0.465 4.583 4.120 -0.004 0.000 0.302 6 V C -0.220 175.906 176.094 0.053 0.000 1.038 6 V CA -0.567 61.833 62.300 0.167 0.000 0.887 6 V CB 1.882 33.862 31.823 0.263 0.000 0.991 6 V HN 0.594 nan 8.190 nan 0.000 0.434 7 L N 5.255 126.495 121.223 0.029 0.000 2.322 7 L HA 0.575 4.913 4.340 -0.004 0.000 0.281 7 L C -0.715 176.151 176.870 -0.008 0.000 1.014 7 L CA -0.724 54.027 54.840 -0.148 0.000 0.815 7 L CB 1.847 43.676 42.059 -0.383 0.000 1.247 7 L HN 0.392 nan 8.230 nan 0.000 0.421 8 I N 3.354 123.934 120.570 0.017 0.000 2.301 8 I HA 0.253 4.420 4.170 -0.004 0.000 0.292 8 I C 0.421 176.610 176.117 0.121 0.000 1.046 8 I CA -0.386 60.956 61.300 0.070 0.000 1.282 8 I CB 0.836 38.870 38.000 0.057 0.000 1.409 8 I HN 0.587 nan 8.210 nan 0.000 0.484 9 K N 7.394 127.853 120.400 0.098 0.000 2.120 9 K HA 0.258 4.576 4.320 -0.004 0.000 0.245 9 K C -1.512 175.176 176.600 0.146 0.000 1.024 9 K CA -1.334 54.987 56.287 0.057 0.000 0.906 9 K CB 0.404 32.980 32.500 0.127 0.000 1.051 9 K HN 0.187 nan 8.250 nan 0.000 0.491 10 P HA -0.207 nan 4.420 nan 0.000 0.218 10 P C 0.474 177.931 177.300 0.262 0.000 1.148 10 P CA 1.343 64.481 63.100 0.063 0.000 0.822 10 P CB 0.041 31.580 31.700 -0.269 0.000 0.784 11 D N -0.267 120.335 120.400 0.337 0.000 2.263 11 D HA -0.127 4.511 4.640 -0.004 0.000 0.208 11 D C 1.683 178.095 176.300 0.186 0.000 0.971 11 D CA 1.322 55.507 54.000 0.309 0.000 0.867 11 D CB -0.992 40.003 40.800 0.324 0.000 0.929 11 D HN 0.129 nan 8.370 nan 0.000 0.492 12 A N -0.087 122.820 122.820 0.144 0.000 1.968 12 A HA 0.017 4.335 4.320 -0.004 0.000 0.217 12 A C 1.919 179.445 177.584 -0.096 0.000 1.169 12 A CA 0.592 52.616 52.037 -0.022 0.000 0.638 12 A CB -0.845 18.073 19.000 -0.138 0.000 0.812 12 A HN 0.188 nan 8.150 nan 0.000 0.446 13 F N -0.229 119.764 119.950 0.073 0.000 2.187 13 F HA -0.015 4.518 4.527 0.009 0.000 0.295 13 F C 2.309 178.149 175.800 0.067 0.000 1.091 13 F CA 1.363 59.410 58.000 0.078 0.000 1.308 13 F CB -0.349 38.708 39.000 0.095 0.000 1.030 13 F HN 0.279 nan 8.300 nan 0.000 0.487 14 E N 1.000 121.353 120.200 0.254 0.000 2.118 14 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 14 E C 1.679 178.344 176.600 0.109 0.000 0.992 14 E CA 1.492 57.990 56.400 0.163 0.000 0.804 14 E CB -0.114 29.678 29.700 0.154 0.000 0.741 14 E HN 0.267 nan 8.360 nan 0.000 0.458 15 R N -0.582 119.970 120.500 0.087 0.000 2.393 15 R HA 0.262 4.600 4.340 -0.004 0.000 0.244 15 R C -0.158 176.157 176.300 0.026 0.000 0.920 15 R CA 0.599 56.729 56.100 0.050 0.000 1.076 15 R CB 0.376 30.701 30.300 0.041 0.000 1.119 15 R HN -0.043 nan 8.270 nan 0.000 0.524 16 S N 0.759 116.473 115.700 0.024 0.000 3.706 16 S HA -0.133 4.335 4.470 -0.004 0.000 0.363 16 S C 0.399 174.979 174.600 -0.034 0.000 0.999 16 S CA 0.459 58.658 58.200 -0.002 0.000 1.143 16 S CB -1.237 61.972 63.200 0.015 0.000 0.902 16 S HN 0.415 nan 8.310 nan 0.000 0.476 17 L N -0.621 120.562 121.223 -0.067 0.000 2.808 17 L HA 0.173 4.511 4.340 -0.004 0.000 0.246 17 L C 1.850 178.654 176.870 -0.111 0.000 1.153 17 L CA -0.074 54.726 54.840 -0.067 0.000 0.956 17 L CB 0.259 42.293 42.059 -0.042 0.000 1.270 17 L HN 0.321 nan 8.230 nan 0.000 0.528 18 V N 0.774 120.572 119.914 -0.192 0.000 2.233 18 V HA -0.340 3.778 4.120 -0.004 0.000 0.247 18 V C 2.742 178.770 176.094 -0.110 0.000 1.050 18 V CA 2.319 64.471 62.300 -0.246 0.000 1.010 18 V CB -0.676 30.902 31.823 -0.408 0.000 0.637 18 V HN 0.562 nan 8.190 nan 0.000 0.444 19 A N -0.159 122.618 122.820 -0.072 0.000 1.933 19 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 19 A C 2.180 179.754 177.584 -0.017 0.000 1.175 19 A CA 2.006 54.026 52.037 -0.028 0.000 0.628 19 A CB -0.530 18.459 19.000 -0.019 0.000 0.814 19 A HN 0.621 nan 8.150 nan 0.000 0.444 20 E N 0.364 120.548 120.200 -0.027 0.000 2.085 20 E HA -0.170 4.177 4.350 -0.004 0.000 0.194 20 E C 1.619 178.210 176.600 -0.015 0.000 0.994 20 E CA 1.719 58.108 56.400 -0.018 0.000 0.801 20 E CB -0.397 29.290 29.700 -0.021 0.000 0.743 20 E HN 0.642 nan 8.360 nan 0.000 0.453 21 I N -0.198 120.358 120.570 -0.023 0.000 2.233 21 I HA -0.230 3.938 4.170 -0.004 0.000 0.243 21 I C 2.508 178.628 176.117 0.004 0.000 1.093 21 I CA 1.133 62.424 61.300 -0.015 0.000 1.380 21 I CB -0.230 37.758 38.000 -0.021 0.000 1.067 21 I HN 0.188 nan 8.210 nan 0.000 0.413 22 M N 0.131 119.747 119.600 0.027 0.000 2.175 22 M HA -0.102 4.376 4.480 -0.004 0.000 0.264 22 M C 2.341 178.677 176.300 0.059 0.000 1.063 22 M CA 1.872 57.223 55.300 0.085 0.000 1.119 22 M CB -0.781 31.884 32.600 0.109 0.000 1.377 22 M HN 0.379 nan 8.290 nan 0.000 0.415 23 G N 0.078 108.897 108.800 0.031 0.000 2.422 23 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.218 23 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.218 23 G C 1.646 176.553 174.900 0.011 0.000 1.140 23 G CA 0.436 45.550 45.100 0.023 0.000 0.775 23 G HN 0.375 nan 8.290 nan 0.000 0.545 24 R N -0.304 120.195 120.500 -0.001 0.000 2.096 24 R HA 0.077 4.415 4.340 -0.004 0.000 0.235 24 R C 2.467 178.760 176.300 -0.012 0.000 1.127 24 R CA 0.950 57.045 56.100 -0.008 0.000 0.968 24 R CB -0.266 30.025 30.300 -0.016 0.000 0.861 24 R HN 0.400 nan 8.270 nan 0.000 0.440 25 I N 0.033 120.575 120.570 -0.046 0.000 2.333 25 I HA -0.185 3.983 4.170 -0.004 0.000 0.246 25 I C 2.446 178.566 176.117 0.004 0.000 1.106 25 I CA 0.968 62.206 61.300 -0.103 0.000 1.411 25 I CB -0.222 37.523 38.000 -0.426 0.000 1.082 25 I HN 0.218 nan 8.210 nan 0.000 0.420 26 E N 1.461 121.679 120.200 0.030 0.000 2.085 26 E HA -0.235 4.113 4.350 -0.004 0.000 0.194 26 E C 1.941 178.557 176.600 0.028 0.000 0.994 26 E CA 1.162 57.602 56.400 0.068 0.000 0.801 26 E CB 0.199 29.944 29.700 0.076 0.000 0.743 26 E HN 0.230 nan 8.360 nan 0.000 0.453 27 K N 0.442 120.851 120.400 0.014 0.000 2.362 27 K HA -0.119 4.199 4.320 -0.004 0.000 0.200 27 K C 1.660 178.245 176.600 -0.026 0.000 1.046 27 K CA 0.687 56.971 56.287 -0.005 0.000 0.952 27 K CB -0.027 32.471 32.500 -0.003 0.000 0.753 27 K HN 0.055 nan 8.250 nan 0.000 0.466 28 K N 0.944 121.335 120.400 -0.015 0.000 2.437 28 K HA 0.029 4.347 4.320 -0.004 0.000 0.198 28 K C -0.122 176.305 176.600 -0.289 0.000 1.024 28 K CA 0.049 56.294 56.287 -0.070 0.000 1.148 28 K CB -0.076 32.466 32.500 0.070 0.000 0.860 28 K HN 0.137 nan 8.250 nan 0.000 0.515 29 N N -0.324 118.251 118.700 -0.210 0.000 2.869 29 N HA -0.170 4.568 4.740 -0.004 0.000 0.249 29 N C -1.200 174.083 175.510 -0.378 0.000 1.104 29 N CA -0.078 52.814 53.050 -0.263 0.000 0.760 29 N CB -0.891 37.428 38.487 -0.279 0.000 1.108 29 N HN 0.047 nan 8.380 nan 0.000 0.555 30 F N 1.080 121.018 119.950 -0.020 0.000 2.397 30 F HA 0.466 4.988 4.527 -0.008 0.000 0.331 30 F C 0.823 176.697 175.800 0.123 0.000 1.090 30 F CA -0.218 57.790 58.000 0.014 0.000 1.065 30 F CB 0.984 39.926 39.000 -0.096 0.000 1.184 30 F HN -0.253 nan 8.300 nan 0.000 0.499 31 K N 3.478 124.102 120.400 0.374 0.000 2.259 31 K HA 0.487 4.805 4.320 -0.004 0.000 0.252 31 K C -0.623 176.129 176.600 0.254 0.000 0.936 31 K CA -0.582 55.859 56.287 0.256 0.000 0.810 31 K CB 2.431 35.010 32.500 0.132 0.000 1.143 31 K HN 0.568 nan 8.250 nan 0.000 0.427 32 I N 2.298 122.939 120.570 0.119 0.000 2.471 32 I HA -0.037 4.131 4.170 -0.004 0.000 0.286 32 I C 1.265 177.332 176.117 -0.082 0.000 1.079 32 I CA -0.083 61.158 61.300 -0.099 0.000 1.398 32 I CB 0.846 38.775 38.000 -0.118 0.000 1.403 32 I HN 0.282 nan 8.210 nan 0.000 0.530 33 V N 4.423 124.249 119.914 -0.147 0.000 3.048 33 V HA 0.134 4.252 4.120 -0.004 0.000 0.241 33 V C 0.408 176.395 176.094 -0.178 0.000 1.129 33 V CA 0.888 63.115 62.300 -0.122 0.000 1.128 33 V CB 0.776 32.538 31.823 -0.102 0.000 0.849 33 V HN 0.798 nan 8.190 nan 0.000 0.475 34 S N -0.068 115.456 115.700 -0.293 0.000 2.550 34 S HA 0.758 5.226 4.470 -0.004 0.000 0.270 34 S C -0.866 173.590 174.600 -0.239 0.000 1.145 34 S CA -0.400 57.603 58.200 -0.328 0.000 0.852 34 S CB 2.646 65.411 63.200 -0.725 0.000 1.119 34 S HN 0.248 nan 8.310 nan 0.000 0.465 35 M N 2.023 121.681 119.600 0.097 0.000 2.365 35 M HA 0.481 4.959 4.480 -0.004 0.000 0.288 35 M C -2.510 173.971 176.300 0.301 0.000 1.152 35 M CA -0.267 55.178 55.300 0.241 0.000 0.948 35 M CB 1.627 34.261 32.600 0.057 0.000 1.729 35 M HN 0.657 nan 8.290 nan 0.000 0.487 36 K N 3.294 123.855 120.400 0.268 0.000 2.422 36 K HA 0.526 4.844 4.320 -0.004 0.000 0.251 36 K C -1.778 174.789 176.600 -0.054 0.000 0.933 36 K CA -0.620 55.639 56.287 -0.046 0.000 0.798 36 K CB 2.800 35.055 32.500 -0.408 0.000 1.238 36 K HN 0.556 nan 8.250 nan 0.000 0.428 37 F N 2.261 122.050 119.950 -0.267 0.000 2.410 37 F HA 0.425 4.949 4.527 -0.005 0.000 0.349 37 F C -1.320 174.273 175.800 -0.345 0.000 1.117 37 F CA -0.590 57.311 58.000 -0.164 0.000 1.104 37 F CB 0.631 39.585 39.000 -0.076 0.000 1.122 37 F HN 0.454 nan 8.300 nan 0.000 0.483 38 W N 5.500 126.318 121.300 -0.804 0.000 2.362 38 W HA 0.331 4.987 4.660 -0.006 0.000 0.316 38 W C 1.080 176.979 176.519 -1.033 0.000 1.024 38 W CA -0.579 56.374 57.345 -0.652 0.000 1.270 38 W CB 1.531 30.782 29.460 -0.349 0.000 1.273 38 W HN 0.636 nan 8.180 nan 0.000 0.424 39 S N 1.374 116.722 115.700 -0.588 0.000 2.399 39 S HA -0.111 4.356 4.470 -0.004 0.000 0.231 39 S C 0.574 175.010 174.600 -0.273 0.000 1.022 39 S CA 0.870 58.814 58.200 -0.426 0.000 0.983 39 S CB 0.112 63.267 63.200 -0.075 0.000 0.803 39 S HN 0.481 nan 8.310 nan 0.000 0.480 40 K N 0.318 120.630 120.400 -0.146 0.000 2.589 40 K HA 0.580 4.898 4.320 -0.004 0.000 0.253 40 K C -1.305 175.278 176.600 -0.027 0.000 0.974 40 K CA -0.436 55.785 56.287 -0.110 0.000 0.835 40 K CB 1.655 34.105 32.500 -0.083 0.000 1.272 40 K HN 0.204 nan 8.250 nan 0.000 0.444 41 A N 4.545 127.303 122.820 -0.104 0.000 2.371 41 A HA 0.475 4.793 4.320 -0.004 0.000 0.257 41 A C -2.366 175.112 177.584 -0.176 0.000 1.089 41 A CA -1.270 50.648 52.037 -0.199 0.000 0.794 41 A CB -0.175 18.604 19.000 -0.367 0.000 1.029 41 A HN 0.507 nan 8.150 nan 0.000 0.488 42 P HA 0.108 nan 4.420 nan 0.000 0.267 42 P C 0.826 178.018 177.300 -0.181 0.000 1.209 42 P CA -0.114 62.892 63.100 -0.157 0.000 0.763 42 P CB 0.517 32.118 31.700 -0.165 0.000 0.816 43 R N 4.590 125.018 120.500 -0.120 0.000 2.133 43 R HA -0.276 4.062 4.340 -0.004 0.000 0.247 43 R C 1.884 178.121 176.300 -0.104 0.000 1.151 43 R CA 1.949 57.988 56.100 -0.102 0.000 0.971 43 R CB -0.433 29.826 30.300 -0.068 0.000 0.866 43 R HN 0.525 nan 8.270 nan 0.000 0.447 44 N N 0.091 118.725 118.700 -0.111 0.000 2.166 44 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 44 N C 1.615 177.019 175.510 -0.176 0.000 1.019 44 N CA 1.055 54.041 53.050 -0.106 0.000 0.856 44 N CB 0.032 38.460 38.487 -0.099 0.000 0.993 44 N HN 0.169 nan 8.380 nan 0.000 0.426 45 L N 1.662 122.700 121.223 -0.309 0.000 2.046 45 L HA -0.089 4.249 4.340 -0.004 0.000 0.208 45 L C 2.300 178.929 176.870 -0.402 0.000 1.077 45 L CA 0.967 55.477 54.840 -0.549 0.000 0.747 45 L CB -0.773 40.708 42.059 -0.963 0.000 0.896 45 L HN 0.246 nan 8.230 nan 0.000 0.432 46 I N -0.589 119.852 120.570 -0.215 0.000 2.226 46 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 46 I C 2.395 178.576 176.117 0.106 0.000 1.100 46 I CA 1.192 62.484 61.300 -0.013 0.000 1.374 46 I CB -1.107 36.883 38.000 -0.018 0.000 1.057 46 I HN 0.398 nan 8.210 nan 0.000 0.413 47 E N 0.273 120.518 120.200 0.075 0.000 2.077 47 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 47 E C 2.193 178.933 176.600 0.235 0.000 0.989 47 E CA 0.838 57.393 56.400 0.259 0.000 0.800 47 E CB -0.111 29.728 29.700 0.232 0.000 0.746 47 E HN 0.529 nan 8.360 nan 0.000 0.452 48 Q N -0.085 119.749 119.800 0.057 0.000 2.050 48 Q HA -0.229 4.109 4.340 -0.004 0.000 0.202 48 Q C 2.162 178.170 176.000 0.014 0.000 0.980 48 Q CA 1.667 57.467 55.803 -0.005 0.000 0.840 48 Q CB -0.211 28.450 28.738 -0.128 0.000 0.898 48 Q HN 0.398 nan 8.270 nan 0.000 0.424 49 H N -0.913 118.091 119.070 -0.109 0.000 2.352 49 H HA -0.151 4.403 4.556 -0.003 0.000 0.299 49 H C 0.396 175.652 175.328 -0.121 0.000 1.097 49 H CA 1.660 57.620 56.048 -0.148 0.000 1.311 49 H CB 0.012 29.677 29.762 -0.162 0.000 1.377 49 H HN 0.225 nan 8.280 nan 0.000 0.504 50 Y N 0.899 121.344 120.300 0.242 0.000 2.746 50 Y HA 0.098 4.644 4.550 -0.005 0.000 0.312 50 Y C 1.661 177.817 175.900 0.427 0.000 1.117 50 Y CA -0.447 57.851 58.100 0.331 0.000 1.324 50 Y CB 0.256 38.906 38.460 0.318 0.000 1.173 50 Y HN 0.335 nan 8.280 nan 0.000 0.529 51 K N -0.169 120.424 120.400 0.323 0.000 2.211 51 K HA -0.207 4.111 4.320 -0.004 0.000 0.204 51 K C 0.713 177.355 176.600 0.070 0.000 1.047 51 K CA 1.941 58.322 56.287 0.156 0.000 0.935 51 K CB -0.122 32.412 32.500 0.057 0.000 0.728 51 K HN 0.430 nan 8.250 nan 0.000 0.452 52 E N 0.338 120.618 120.200 0.134 0.000 2.482 52 E HA -0.069 4.279 4.350 -0.004 0.000 0.196 52 E C 0.985 177.515 176.600 -0.117 0.000 1.047 52 E CA 0.466 56.856 56.400 -0.017 0.000 0.869 52 E CB 0.013 29.683 29.700 -0.049 0.000 0.836 52 E HN 0.539 nan 8.360 nan 0.000 0.520 53 H N -0.404 118.716 119.070 0.084 0.000 2.549 53 H HA 0.123 4.677 4.556 -0.003 0.000 0.279 53 H C 1.840 177.006 175.328 -0.270 0.000 1.018 53 H CA 0.592 56.672 56.048 0.054 0.000 1.175 53 H CB 0.625 30.583 29.762 0.326 0.000 1.485 53 H HN 0.155 nan 8.280 nan 0.000 0.543 54 S N 0.594 115.984 115.700 -0.517 0.000 2.469 54 S HA -0.127 4.341 4.470 -0.004 0.000 0.238 54 S C 1.492 175.687 174.600 -0.674 0.000 0.998 54 S CA 1.039 58.481 58.200 -1.264 0.000 0.957 54 S CB 0.058 62.699 63.200 -0.931 0.000 0.764 54 S HN 0.210 nan 8.310 nan 0.000 0.514 55 E N 0.721 120.705 120.200 -0.360 0.000 2.474 55 E HA 0.222 4.570 4.350 -0.004 0.000 0.195 55 E C 0.062 176.552 176.600 -0.183 0.000 1.039 55 E CA -0.001 56.265 56.400 -0.223 0.000 0.881 55 E CB 0.191 29.798 29.700 -0.156 0.000 0.970 55 E HN 0.503 nan 8.360 nan 0.000 0.486 56 Q N -0.239 119.410 119.800 -0.251 0.000 2.259 56 Q HA 0.139 4.477 4.340 -0.004 0.000 0.246 56 Q C 1.237 177.067 176.000 -0.283 0.000 0.920 56 Q CA 0.068 55.674 55.803 -0.328 0.000 0.895 56 Q CB 1.488 29.790 28.738 -0.726 0.000 1.220 56 Q HN 0.160 nan 8.270 nan 0.000 0.439 57 S N 1.254 116.871 115.700 -0.139 0.000 2.402 57 S HA -0.249 4.219 4.470 -0.004 0.000 0.233 57 S C 1.542 176.153 174.600 0.017 0.000 1.030 57 S CA 1.999 60.188 58.200 -0.018 0.000 1.003 57 S CB -0.694 62.541 63.200 0.059 0.000 0.813 57 S HN 0.731 nan 8.310 nan 0.000 0.477 58 Y N -0.725 119.628 120.300 0.088 0.000 2.490 58 Y HA 0.439 4.987 4.550 -0.002 0.000 0.281 58 Y C 1.719 177.659 175.900 0.067 0.000 1.174 58 Y CA -1.076 57.055 58.100 0.052 0.000 1.295 58 Y CB -0.849 37.619 38.460 0.014 0.000 1.062 58 Y HN 0.184 nan 8.280 nan 0.000 0.522 59 F N 2.332 122.124 119.950 -0.262 0.000 2.095 59 F HA -0.260 4.266 4.527 -0.003 0.000 0.298 59 F C 1.876 177.668 175.800 -0.013 0.000 1.104 59 F CA 2.077 59.989 58.000 -0.147 0.000 1.232 59 F CB -0.210 38.694 39.000 -0.159 0.000 0.987 59 F HN 0.068 nan 8.300 nan 0.000 0.475 60 N N 0.366 119.067 118.700 0.003 0.000 2.188 60 N HA -0.163 4.575 4.740 -0.004 0.000 0.184 60 N C 1.375 176.840 175.510 -0.073 0.000 1.018 60 N CA 1.473 54.481 53.050 -0.069 0.000 0.858 60 N CB -0.562 37.949 38.487 0.040 0.000 0.989 60 N HN 0.404 nan 8.380 nan 0.000 0.426 61 D N 1.100 121.495 120.400 -0.009 0.000 2.117 61 D HA -0.093 4.545 4.640 -0.004 0.000 0.198 61 D C 2.110 178.423 176.300 0.023 0.000 0.982 61 D CA 0.305 54.314 54.000 0.016 0.000 0.828 61 D CB -0.205 40.617 40.800 0.037 0.000 0.967 61 D HN 0.112 nan 8.370 nan 0.000 0.464 62 L N 1.036 122.258 121.223 -0.002 0.000 1.989 62 L HA -0.181 4.157 4.340 -0.004 0.000 0.211 62 L C 2.277 179.117 176.870 -0.051 0.000 1.071 62 L CA 1.712 56.545 54.840 -0.012 0.000 0.749 62 L CB -0.779 41.211 42.059 -0.114 0.000 0.890 62 L HN 0.039 nan 8.230 nan 0.000 0.431 63 C N -0.110 119.053 119.300 -0.228 0.000 2.425 63 C HA -0.129 4.329 4.460 -0.004 0.000 0.277 63 C C 2.342 177.272 174.990 -0.101 0.000 1.280 63 C CA 0.697 59.587 59.018 -0.214 0.000 1.744 63 C CB -1.236 26.278 27.740 -0.376 0.000 1.989 63 C HN 0.600 nan 8.230 nan 0.000 0.491 64 D N 0.135 120.502 120.400 -0.055 0.000 2.097 64 D HA -0.135 4.503 4.640 -0.004 0.000 0.195 64 D C 1.747 178.071 176.300 0.040 0.000 0.989 64 D CA 1.125 55.120 54.000 -0.008 0.000 0.827 64 D CB -0.586 40.224 40.800 0.016 0.000 0.966 64 D HN 0.591 nan 8.370 nan 0.000 0.456 65 F N 0.790 120.703 119.950 -0.061 0.000 2.134 65 F HA -0.201 4.322 4.527 -0.007 0.000 0.299 65 F C 2.105 177.883 175.800 -0.035 0.000 1.097 65 F CA 1.106 59.081 58.000 -0.042 0.000 1.264 65 F CB -0.025 38.949 39.000 -0.043 0.000 1.001 65 F HN -0.184 nan 8.300 nan 0.000 0.479 66 M N 0.841 120.230 119.600 -0.351 0.000 2.460 66 M HA -0.044 4.433 4.480 -0.004 0.000 0.263 66 M C 1.807 177.919 176.300 -0.312 0.000 1.071 66 M CA 1.129 56.166 55.300 -0.439 0.000 1.096 66 M CB -1.129 31.372 32.600 -0.165 0.000 1.408 66 M HN 0.313 nan 8.290 nan 0.000 0.463 67 V N -2.497 117.291 119.914 -0.210 0.000 3.444 67 V HA 0.163 4.281 4.120 -0.004 0.000 0.308 67 V C 1.702 177.713 176.094 -0.139 0.000 1.371 67 V CA 0.690 62.892 62.300 -0.163 0.000 1.141 67 V CB -0.937 30.818 31.823 -0.113 0.000 1.037 67 V HN 0.409 nan 8.190 nan 0.000 0.433 68 S N -0.293 115.313 115.700 -0.157 0.000 2.562 68 S HA 0.548 5.016 4.470 -0.004 0.000 0.221 68 S C 0.898 175.448 174.600 -0.083 0.000 0.975 68 S CA 0.584 58.738 58.200 -0.076 0.000 0.918 68 S CB 0.045 63.252 63.200 0.013 0.000 0.772 68 S HN 1.254 nan 8.310 nan 0.000 0.531 69 G N 0.423 109.131 108.800 -0.154 0.000 2.489 69 G HA2 0.551 4.508 3.960 -0.004 0.000 0.305 69 G HA3 0.551 4.508 3.960 -0.004 0.000 0.305 69 G C -3.602 171.131 174.900 -0.279 0.000 1.311 69 G CA -1.119 43.887 45.100 -0.155 0.000 0.813 69 G HN 0.106 nan 8.290 nan 0.000 0.480 70 P HA 0.570 nan 4.420 nan 0.000 0.274 70 P C -0.413 176.476 177.300 -0.685 0.000 1.246 70 P CA -0.320 62.337 63.100 -0.737 0.000 0.795 70 P CB 0.934 31.953 31.700 -1.134 0.000 1.006 71 I N -2.775 117.488 120.570 -0.513 0.000 2.994 71 I HA 0.626 4.794 4.170 -0.004 0.000 0.306 71 I C -1.247 174.901 176.117 0.051 0.000 1.195 71 I CA -1.198 60.027 61.300 -0.126 0.000 1.001 71 I CB 2.211 40.080 38.000 -0.220 0.000 1.244 71 I HN 0.075 nan 8.210 nan 0.000 0.437 72 I N 2.953 123.682 120.570 0.264 0.000 2.433 72 I HA 0.435 4.603 4.170 -0.004 0.000 0.292 72 I C -0.301 175.869 176.117 0.090 0.000 1.001 72 I CA -0.501 60.970 61.300 0.285 0.000 1.119 72 I CB 2.274 40.504 38.000 0.384 0.000 1.289 72 I HN 0.806 nan 8.210 nan 0.000 0.438 73 S N 7.043 122.818 115.700 0.125 0.000 2.475 73 S HA 0.818 5.286 4.470 -0.004 0.000 0.298 73 S C -0.692 174.062 174.600 0.257 0.000 1.119 73 S CA -0.664 57.538 58.200 0.004 0.000 1.085 73 S CB 1.485 64.606 63.200 -0.132 0.000 1.028 73 S HN 0.452 nan 8.310 nan 0.000 0.489 74 I N 2.031 122.680 120.570 0.132 0.000 2.619 74 I HA 0.379 4.547 4.170 -0.004 0.000 0.292 74 I C -1.076 174.948 176.117 -0.156 0.000 1.100 74 I CA -1.206 60.057 61.300 -0.061 0.000 1.043 74 I CB 2.397 40.198 38.000 -0.331 0.000 1.239 74 I HN 0.394 nan 8.210 nan 0.000 0.420 75 V N 6.010 125.714 119.914 -0.350 0.000 2.350 75 V HA 0.333 4.451 4.120 -0.004 0.000 0.276 75 V C -0.725 175.206 176.094 -0.272 0.000 1.028 75 V CA -0.424 61.709 62.300 -0.278 0.000 0.860 75 V CB 0.702 32.296 31.823 -0.382 0.000 0.990 75 V HN 0.436 nan 8.190 nan 0.000 0.453 76 Y N 2.810 123.080 120.300 -0.050 0.000 2.387 76 Y HA 0.557 5.104 4.550 -0.005 0.000 0.330 76 Y C 0.407 176.311 175.900 0.007 0.000 1.133 76 Y CA -0.411 57.678 58.100 -0.018 0.000 1.152 76 Y CB 1.765 40.192 38.460 -0.055 0.000 1.215 76 Y HN 0.618 nan 8.280 nan 0.000 0.466 77 E N 1.299 121.657 120.200 0.264 0.000 2.266 77 E HA 0.724 5.072 4.350 -0.004 0.000 0.268 77 E C -0.799 176.008 176.600 0.344 0.000 0.879 77 E CA -0.662 55.866 56.400 0.213 0.000 0.762 77 E CB 1.896 31.668 29.700 0.120 0.000 1.199 77 E HN 0.863 nan 8.360 nan 0.000 0.422 78 G N 1.238 110.240 108.800 0.337 0.000 2.316 78 G HA2 0.110 4.067 3.960 -0.004 0.000 0.296 78 G HA3 0.110 4.067 3.960 -0.004 0.000 0.296 78 G C -1.091 173.991 174.900 0.303 0.000 1.399 78 G CA -0.795 44.514 45.100 0.348 0.000 0.833 78 G HN 0.393 nan 8.290 nan 0.000 0.565 79 T N 0.957 115.612 114.554 0.169 0.000 2.829 79 T HA 0.345 4.693 4.350 -0.004 0.000 0.293 79 T C 0.688 175.525 174.700 0.230 0.000 0.970 79 T CA 1.767 63.947 62.100 0.134 0.000 1.168 79 T CB 0.615 69.506 68.868 0.039 0.000 0.911 79 T HN 1.142 nan 8.240 nan 0.000 0.535 80 D N 1.718 122.212 120.400 0.158 0.000 2.837 80 D HA -0.257 4.380 4.640 -0.004 0.000 0.230 80 D C 1.249 177.630 176.300 0.135 0.000 1.152 80 D CA 0.871 54.947 54.000 0.127 0.000 0.736 80 D CB -1.055 39.812 40.800 0.111 0.000 1.084 80 D HN 0.691 nan 8.370 nan 0.000 0.429 81 A N -0.263 122.645 122.820 0.147 0.000 1.948 81 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 81 A C 2.388 179.832 177.584 -0.234 0.000 1.177 81 A CA 1.691 53.650 52.037 -0.130 0.000 0.636 81 A CB -0.497 18.457 19.000 -0.076 0.000 0.815 81 A HN 0.575 nan 8.150 nan 0.000 0.449 82 I N 0.381 120.900 120.570 -0.086 0.000 2.113 82 I HA -0.277 3.891 4.170 -0.004 0.000 0.238 82 I C 2.952 179.019 176.117 -0.084 0.000 1.070 82 I CA 1.873 63.127 61.300 -0.076 0.000 1.332 82 I CB -0.400 37.588 38.000 -0.020 0.000 1.044 82 I HN 0.527 nan 8.210 nan 0.000 0.402 83 S N 0.407 116.081 115.700 -0.044 0.000 2.406 83 S HA -0.066 4.402 4.470 -0.004 0.000 0.228 83 S C 1.984 176.558 174.600 -0.043 0.000 1.020 83 S CA 0.439 58.619 58.200 -0.032 0.000 0.965 83 S CB -0.190 63.008 63.200 -0.003 0.000 0.798 83 S HN 0.244 nan 8.310 nan 0.000 0.488 84 K N 1.571 121.949 120.400 -0.037 0.000 2.057 84 K HA 0.173 4.491 4.320 -0.004 0.000 0.206 84 K C 2.066 178.591 176.600 -0.125 0.000 1.050 84 K CA 1.085 57.369 56.287 -0.005 0.000 0.935 84 K CB -0.656 31.968 32.500 0.207 0.000 0.715 84 K HN 0.484 nan 8.250 nan 0.000 0.439 85 I N 0.581 120.960 120.570 -0.318 0.000 2.439 85 I HA -0.173 3.994 4.170 -0.004 0.000 0.251 85 I C 2.594 178.597 176.117 -0.190 0.000 1.139 85 I CA 0.542 61.631 61.300 -0.352 0.000 1.438 85 I CB -0.122 37.570 38.000 -0.514 0.000 1.085 85 I HN 0.106 nan 8.210 nan 0.000 0.427 86 R N 1.158 121.570 120.500 -0.147 0.000 2.091 86 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 86 R C 2.368 178.628 176.300 -0.067 0.000 1.136 86 R CA 1.625 57.666 56.100 -0.098 0.000 0.959 86 R CB -0.364 29.893 30.300 -0.073 0.000 0.856 86 R HN 0.376 nan 8.270 nan 0.000 0.437 87 R N -0.035 120.433 120.500 -0.053 0.000 2.075 87 R HA -0.102 4.236 4.340 -0.004 0.000 0.232 87 R C 2.282 178.564 176.300 -0.030 0.000 1.126 87 R CA 0.874 56.957 56.100 -0.029 0.000 0.963 87 R CB -0.380 29.914 30.300 -0.011 0.000 0.858 87 R HN 0.045 nan 8.270 nan 0.000 0.435 88 L N 1.573 122.770 121.223 -0.043 0.000 2.043 88 L HA -0.262 4.075 4.340 -0.004 0.000 0.212 88 L C 2.596 179.439 176.870 -0.045 0.000 1.075 88 L CA 1.797 56.611 54.840 -0.043 0.000 0.752 88 L CB -0.993 41.026 42.059 -0.067 0.000 0.891 88 L HN 0.287 nan 8.230 nan 0.000 0.432 89 Q N -0.751 119.014 119.800 -0.058 0.000 2.030 89 Q HA -0.069 4.269 4.340 -0.004 0.000 0.204 89 Q C 1.354 177.338 176.000 -0.026 0.000 0.986 89 Q CA 1.389 57.165 55.803 -0.044 0.000 0.843 89 Q CB -0.171 28.533 28.738 -0.056 0.000 0.904 89 Q HN 0.526 nan 8.270 nan 0.000 0.420 90 G N 1.177 109.962 108.800 -0.026 0.000 2.564 90 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.273 90 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.273 90 G C -0.395 174.499 174.900 -0.011 0.000 1.242 90 G CA 0.267 45.358 45.100 -0.016 0.000 0.951 90 G HN 0.881 nan 8.290 nan 0.000 0.564 91 N N -1.680 117.014 118.700 -0.009 0.000 2.732 91 N HA 0.548 5.285 4.740 -0.004 0.000 0.259 91 N C 0.925 176.428 175.510 -0.011 0.000 1.402 91 N CA -0.314 52.730 53.050 -0.009 0.000 0.829 91 N CB 0.624 39.107 38.487 -0.007 0.000 1.495 91 N HN 1.342 nan 8.380 nan 0.000 0.511 92 I N -2.384 118.177 120.570 -0.014 0.000 3.241 92 I HA 0.109 4.277 4.170 -0.004 0.000 0.280 92 I C 0.342 176.450 176.117 -0.014 0.000 1.320 92 I CA 0.785 62.076 61.300 -0.016 0.000 1.413 92 I CB -0.350 37.636 38.000 -0.023 0.000 1.060 92 I HN 0.392 nan 8.210 nan 0.000 0.500 93 L N 0.518 121.734 121.223 -0.012 0.000 2.616 93 L HA 0.220 4.558 4.340 -0.004 0.000 0.229 93 L C 0.134 177.000 176.870 -0.008 0.000 1.110 93 L CA 0.305 55.139 54.840 -0.010 0.000 0.884 93 L CB 0.244 42.298 42.059 -0.009 0.000 1.115 93 L HN 0.174 nan 8.230 nan 0.000 0.481 94 T N 0.950 115.499 114.554 -0.008 0.000 3.060 94 T HA 0.330 4.677 4.350 -0.004 0.000 0.367 94 T C -2.484 172.213 174.700 -0.006 0.000 1.229 94 T CA -1.320 60.776 62.100 -0.006 0.000 1.104 94 T CB 1.290 70.154 68.868 -0.006 0.000 1.083 94 T HN -0.211 nan 8.240 nan 0.000 0.524 95 P HA 0.332 nan 4.420 nan 0.000 0.268 95 P C 1.192 178.489 177.300 -0.005 0.000 1.208 95 P CA 0.844 63.940 63.100 -0.006 0.000 0.777 95 P CB 0.487 32.184 31.700 -0.005 0.000 0.875 96 G N 0.287 109.084 108.800 -0.005 0.000 2.284 96 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.216 96 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.216 96 G C 0.350 175.247 174.900 -0.006 0.000 1.009 96 G CA 0.297 45.394 45.100 -0.005 0.000 0.625 96 G HN 0.850 nan 8.290 nan 0.000 0.501 97 T N -0.966 113.583 114.554 -0.007 0.000 2.923 97 T HA 0.749 5.097 4.350 -0.004 0.000 0.281 97 T C 1.682 176.376 174.700 -0.011 0.000 0.995 97 T CA -0.130 61.964 62.100 -0.010 0.000 0.985 97 T CB 1.750 70.611 68.868 -0.012 0.000 1.114 97 T HN 0.192 nan 8.240 nan 0.000 0.548 98 I N 0.402 120.963 120.570 -0.015 0.000 2.099 98 I HA -0.156 4.012 4.170 -0.004 0.000 0.239 98 I C 3.138 179.250 176.117 -0.008 0.000 1.066 98 I CA 1.406 62.698 61.300 -0.013 0.000 1.324 98 I CB -0.333 37.657 38.000 -0.017 0.000 1.037 98 I HN 0.654 nan 8.210 nan 0.000 0.401 99 R N 0.506 121.001 120.500 -0.007 0.000 2.096 99 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 99 R C 2.386 178.682 176.300 -0.008 0.000 1.127 99 R CA 1.347 57.444 56.100 -0.005 0.000 0.968 99 R CB -0.678 29.620 30.300 -0.004 0.000 0.861 99 R HN 0.489 nan 8.270 nan 0.000 0.440 100 G N 0.800 109.595 108.800 -0.009 0.000 2.432 100 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.219 100 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.219 100 G C 0.824 175.719 174.900 -0.008 0.000 1.135 100 G CA 0.859 45.953 45.100 -0.009 0.000 0.767 100 G HN 0.219 nan 8.290 nan 0.000 0.550 101 D N -0.283 120.112 120.400 -0.008 0.000 2.271 101 D HA 0.115 4.753 4.640 -0.004 0.000 0.206 101 D C 2.288 178.584 176.300 -0.007 0.000 0.967 101 D CA 0.424 54.420 54.000 -0.007 0.000 0.867 101 D CB 0.336 41.132 40.800 -0.007 0.000 0.960 101 D HN 0.342 nan 8.370 nan 0.000 0.509 102 L N -0.761 120.459 121.223 -0.006 0.000 2.878 102 L HA 0.430 4.768 4.340 -0.004 0.000 0.253 102 L C 0.588 177.456 176.870 -0.004 0.000 1.135 102 L CA -0.158 54.679 54.840 -0.005 0.000 0.943 102 L CB 0.744 42.800 42.059 -0.004 0.000 1.307 102 L HN -0.167 nan 8.230 nan 0.000 0.545 103 A N 0.057 122.873 122.820 -0.006 0.000 2.384 103 A HA 0.695 5.013 4.320 -0.004 0.000 0.312 103 A C -0.464 177.109 177.584 -0.019 0.000 1.113 103 A CA -0.258 51.773 52.037 -0.010 0.000 0.779 103 A CB 1.369 20.365 19.000 -0.006 0.000 1.307 103 A HN 0.069 nan 8.150 nan 0.000 0.436 104 N N -0.056 118.627 118.700 -0.028 0.000 2.527 104 N HA 0.218 4.955 4.740 -0.004 0.000 0.279 104 N C -1.726 173.755 175.510 -0.049 0.000 1.571 104 N CA -0.007 53.023 53.050 -0.033 0.000 0.858 104 N CB 0.493 38.964 38.487 -0.026 0.000 1.422 104 N HN 0.721 nan 8.380 nan 0.000 0.491 105 D N -1.093 119.268 120.400 -0.064 0.000 2.753 105 D HA 0.262 4.900 4.640 -0.004 0.000 0.224 105 D C 1.104 177.339 176.300 -0.108 0.000 1.213 105 D CA -0.615 53.329 54.000 -0.093 0.000 0.833 105 D CB 1.256 41.981 40.800 -0.126 0.000 1.607 105 D HN 0.010 nan 8.370 nan 0.000 0.463 106 I N 0.840 121.337 120.570 -0.121 0.000 2.676 106 I HA 0.160 4.328 4.170 -0.004 0.000 0.259 106 I C 1.977 177.979 176.117 -0.193 0.000 1.194 106 I CA 0.853 62.068 61.300 -0.142 0.000 1.473 106 I CB -0.256 37.659 38.000 -0.142 0.000 1.096 106 I HN 0.315 nan 8.210 nan 0.000 0.443 107 R N 1.201 121.563 120.500 -0.231 0.000 2.119 107 R HA 0.232 4.570 4.340 -0.004 0.000 0.202 107 R C 0.527 176.596 176.300 -0.385 0.000 1.114 107 R CA 0.114 56.029 56.100 -0.309 0.000 1.089 107 R CB 0.276 30.356 30.300 -0.367 0.000 1.000 107 R HN 0.331 nan 8.270 nan 0.000 0.487 108 E N 2.363 122.274 120.200 -0.482 0.000 1.861 108 E HA 0.027 4.375 4.350 -0.004 0.000 0.263 108 E C -0.859 175.675 176.600 -0.110 0.000 1.137 108 E CA -0.126 56.008 56.400 -0.442 0.000 0.944 108 E CB 0.521 29.946 29.700 -0.458 0.000 1.092 108 E HN 0.404 nan 8.360 nan 0.000 0.420 109 N N 3.732 122.438 118.700 0.010 0.000 2.365 109 N HA 0.111 4.849 4.740 -0.004 0.000 0.257 109 N C 0.612 176.172 175.510 0.083 0.000 1.287 109 N CA -0.360 52.708 53.050 0.031 0.000 0.882 109 N CB 0.121 38.612 38.487 0.006 0.000 1.250 109 N HN 0.467 nan 8.380 nan 0.000 0.507 110 L N -1.724 119.581 121.223 0.137 0.000 4.081 110 L HA -0.272 4.066 4.340 -0.004 0.000 0.374 110 L C -0.038 176.893 176.870 0.101 0.000 0.713 110 L CA 1.721 56.627 54.840 0.111 0.000 2.809 110 L CB -0.995 41.095 42.059 0.053 0.000 0.820 110 L HN 0.487 nan 8.230 nan 0.000 0.697 111 I N -1.307 119.327 120.570 0.106 0.000 2.722 111 I HA 0.418 4.586 4.170 -0.004 0.000 0.292 111 I C -0.653 175.552 176.117 0.147 0.000 1.267 111 I CA -0.668 60.691 61.300 0.099 0.000 1.036 111 I CB 1.931 39.959 38.000 0.048 0.000 1.281 111 I HN 0.159 nan 8.210 nan 0.000 0.423 112 H N 6.468 125.578 119.070 0.067 0.000 2.472 112 H HA 0.878 5.431 4.556 -0.004 0.000 0.338 112 H C -1.279 174.093 175.328 0.073 0.000 1.133 112 H CA -0.181 55.929 56.048 0.104 0.000 1.216 112 H CB 1.835 31.682 29.762 0.141 0.000 1.497 112 H HN 0.748 nan 8.280 nan 0.000 0.500 113 A N 3.240 125.676 122.820 -0.641 0.000 2.449 113 A HA 0.487 4.805 4.320 -0.004 0.000 0.302 113 A C -0.621 176.627 177.584 -0.561 0.000 1.048 113 A CA -0.811 50.979 52.037 -0.411 0.000 0.708 113 A CB 1.347 20.228 19.000 -0.199 0.000 1.274 113 A HN 0.764 nan 8.150 nan 0.000 0.410 114 S N 0.936 116.538 115.700 -0.164 0.000 2.563 114 S HA 0.200 4.668 4.470 -0.004 0.000 0.284 114 S C 0.552 175.126 174.600 -0.043 0.000 1.331 114 S CA 0.635 58.833 58.200 -0.003 0.000 1.047 114 S CB 0.547 63.804 63.200 0.095 0.000 0.859 114 S HN 0.813 nan 8.310 nan 0.000 0.514 115 D N -0.754 119.649 120.400 0.006 0.000 2.433 115 D HA 0.121 4.759 4.640 -0.004 0.000 0.211 115 D C 0.316 176.626 176.300 0.017 0.000 1.114 115 D CA -0.122 53.880 54.000 0.004 0.000 0.837 115 D CB 0.051 40.866 40.800 0.025 0.000 0.984 115 D HN 0.415 nan 8.370 nan 0.000 0.505 116 S N -1.521 114.195 115.700 0.028 0.000 2.615 116 S HA 0.313 4.781 4.470 -0.004 0.000 0.269 116 S C 0.475 175.094 174.600 0.032 0.000 1.161 116 S CA -0.799 57.417 58.200 0.027 0.000 0.817 116 S CB 1.561 64.779 63.200 0.030 0.000 1.131 116 S HN -0.128 nan 8.310 nan 0.000 0.467 117 E N 0.468 120.685 120.200 0.029 0.000 2.110 117 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 117 E C 0.692 177.315 176.600 0.038 0.000 0.988 117 E CA 1.519 57.939 56.400 0.033 0.000 0.804 117 E CB -0.162 29.555 29.700 0.028 0.000 0.745 117 E HN 0.587 nan 8.360 nan 0.000 0.458 118 D N 0.164 120.585 120.400 0.034 0.000 2.097 118 D HA -0.075 4.563 4.640 -0.004 0.000 0.197 118 D C 2.110 178.435 176.300 0.043 0.000 0.984 118 D CA 0.740 54.761 54.000 0.034 0.000 0.826 118 D CB -0.290 40.526 40.800 0.026 0.000 0.973 118 D HN -0.077 nan 8.370 nan 0.000 0.460 119 S N 0.318 116.047 115.700 0.048 0.000 2.359 119 S HA -0.232 4.236 4.470 -0.004 0.000 0.223 119 S C 2.049 176.700 174.600 0.086 0.000 1.039 119 S CA 1.546 59.784 58.200 0.064 0.000 1.042 119 S CB -0.284 62.962 63.200 0.077 0.000 0.915 119 S HN 0.371 nan 8.310 nan 0.000 0.439 120 A N 0.795 123.666 122.820 0.084 0.000 1.883 120 A HA -0.082 4.236 4.320 -0.004 0.000 0.217 120 A C 2.346 179.993 177.584 0.105 0.000 1.186 120 A CA 1.819 53.916 52.037 0.101 0.000 0.624 120 A CB -1.058 17.985 19.000 0.072 0.000 0.822 120 A HN 0.362 nan 8.150 nan 0.000 0.444 121 V N 0.598 120.558 119.914 0.078 0.000 2.287 121 V HA -0.275 3.843 4.120 -0.004 0.000 0.248 121 V C 2.456 178.601 176.094 0.086 0.000 1.053 121 V CA 2.544 64.889 62.300 0.075 0.000 1.027 121 V CB -0.794 31.061 31.823 0.053 0.000 0.646 121 V HN 0.658 nan 8.190 nan 0.000 0.447 122 D N -0.187 120.257 120.400 0.073 0.000 2.097 122 D HA -0.166 4.472 4.640 -0.004 0.000 0.195 122 D C 2.227 178.584 176.300 0.095 0.000 0.989 122 D CA 1.575 55.612 54.000 0.061 0.000 0.827 122 D CB -0.073 40.746 40.800 0.031 0.000 0.966 122 D HN 0.560 nan 8.370 nan 0.000 0.456 123 E N -0.205 120.079 120.200 0.139 0.000 2.077 123 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 123 E C 2.436 179.283 176.600 0.413 0.000 0.989 123 E CA 0.539 57.101 56.400 0.270 0.000 0.800 123 E CB -0.020 29.859 29.700 0.298 0.000 0.746 123 E HN 0.374 nan 8.360 nan 0.000 0.452 124 I N 0.975 121.739 120.570 0.324 0.000 2.194 124 I HA -0.311 3.857 4.170 -0.004 0.000 0.246 124 I C 2.322 178.647 176.117 0.345 0.000 1.093 124 I CA 0.932 62.449 61.300 0.362 0.000 1.355 124 I CB -0.230 37.894 38.000 0.208 0.000 1.046 124 I HN 0.034 nan 8.210 nan 0.000 0.413 125 S N 0.765 116.588 115.700 0.205 0.000 2.382 125 S HA -0.124 4.344 4.470 -0.004 0.000 0.228 125 S C 1.978 176.625 174.600 0.078 0.000 1.027 125 S CA 1.242 59.522 58.200 0.132 0.000 0.991 125 S CB -0.288 62.955 63.200 0.072 0.000 0.823 125 S HN 0.343 nan 8.310 nan 0.000 0.469 126 I N -0.550 120.033 120.570 0.023 0.000 2.179 126 I HA -0.192 3.976 4.170 -0.004 0.000 0.242 126 I C 1.980 177.889 176.117 -0.347 0.000 1.088 126 I CA 1.375 62.539 61.300 -0.227 0.000 1.357 126 I CB -0.227 37.548 38.000 -0.376 0.000 1.051 126 I HN 0.372 nan 8.210 nan 0.000 0.409 127 W N -0.598 120.738 121.300 0.059 0.000 2.737 127 W HA 0.097 4.758 4.660 0.002 0.000 0.262 127 W C 0.457 176.782 176.519 -0.323 0.000 1.282 127 W CA -0.052 57.243 57.345 -0.084 0.000 1.386 127 W CB 0.143 29.592 29.460 -0.018 0.000 1.099 127 W HN -0.128 nan 8.180 nan 0.000 0.621 128 F N 0.823 120.942 119.950 0.282 0.000 2.646 128 F HA 0.284 4.808 4.527 -0.005 0.000 0.336 128 F C -1.565 174.304 175.800 0.114 0.000 1.437 128 F CA -2.058 56.058 58.000 0.194 0.000 1.142 128 F CB 0.605 39.708 39.000 0.172 0.000 1.530 128 F HN -0.288 nan 8.300 nan 0.000 0.591 129 P HA -0.191 nan 4.420 nan 0.000 0.216 129 P C 0.625 177.991 177.300 0.109 0.000 1.150 129 P CA 1.266 64.429 63.100 0.104 0.000 0.837 129 P CB 0.167 31.894 31.700 0.045 0.000 0.786 130 E N 0.000 120.275 120.200 0.125 0.000 2.725 130 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 130 E CA 0.000 56.462 56.400 0.103 0.000 0.976 130 E CB 0.000 29.762 29.700 0.104 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440