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 2e32_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDXXXXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.021 0.000 1.155 2 P CA 0.000 63.109 63.100 0.016 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 S N 1.833 117.549 115.700 0.027 0.000 2.467 3 S HA 0.440 4.893 4.470 -0.029 0.000 0.320 3 S C -1.582 173.043 174.600 0.041 0.000 0.940 3 S CA -0.505 57.716 58.200 0.035 0.000 0.896 3 S CB 0.273 63.493 63.200 0.034 0.000 1.172 3 S HN 0.429 nan 8.310 nan 0.000 0.450 4 I N 4.243 124.843 120.570 0.050 0.000 2.437 4 I HA 0.535 4.688 4.170 -0.029 0.000 0.298 4 I C -0.212 175.949 176.117 0.074 0.000 0.984 4 I CA -0.455 60.877 61.300 0.055 0.000 1.214 4 I CB 1.223 39.253 38.000 0.051 0.000 1.365 4 I HN 0.564 nan 8.210 nan 0.000 0.469 5 K N 6.504 126.946 120.400 0.071 0.000 2.227 5 K HA 0.493 4.796 4.320 -0.029 0.000 0.280 5 K C -1.530 175.131 176.600 0.101 0.000 1.041 5 K CA -0.642 55.698 56.287 0.089 0.000 0.905 5 K CB 0.853 33.392 32.500 0.066 0.000 1.068 5 K HN 0.357 nan 8.250 nan 0.000 0.470 6 L N 2.876 124.187 121.223 0.147 0.000 2.385 6 L HA 0.324 4.647 4.340 -0.029 0.000 0.273 6 L C -0.425 176.568 176.870 0.204 0.000 0.990 6 L CA -0.300 54.625 54.840 0.141 0.000 0.821 6 L CB 1.838 43.969 42.059 0.119 0.000 1.279 6 L HN 0.545 nan 8.230 nan 0.000 0.412 7 Q N 1.430 121.319 119.800 0.148 0.000 2.322 7 Q HA 0.601 4.924 4.340 -0.029 0.000 0.265 7 Q C -0.166 175.918 176.000 0.139 0.000 0.985 7 Q CA -0.381 55.515 55.803 0.155 0.000 0.849 7 Q CB 1.779 30.571 28.738 0.089 0.000 1.274 7 Q HN 0.770 nan 8.270 nan 0.000 0.449 8 S N 1.974 117.792 115.700 0.196 0.000 2.641 8 S HA 0.118 4.571 4.470 -0.029 0.000 0.261 8 S C 1.197 175.841 174.600 0.073 0.000 1.257 8 S CA 0.274 58.556 58.200 0.138 0.000 0.983 8 S CB 1.073 64.406 63.200 0.221 0.000 0.990 8 S HN 0.831 nan 8.310 nan 0.000 0.572 9 S N 0.646 116.372 115.700 0.042 0.000 2.338 9 S HA -0.139 4.313 4.470 -0.029 0.000 0.218 9 S C 0.711 175.328 174.600 0.028 0.000 1.032 9 S CA 1.056 59.268 58.200 0.020 0.000 0.999 9 S CB -1.264 61.936 63.200 0.001 0.000 0.905 9 S HN 0.922 nan 8.310 nan 0.000 0.439 10 D N 1.741 122.163 120.400 0.037 0.000 2.367 10 D HA 0.225 4.848 4.640 -0.029 0.000 0.255 10 D C 1.451 177.776 176.300 0.042 0.000 1.300 10 D CA 0.554 54.574 54.000 0.034 0.000 0.959 10 D CB 0.017 40.838 40.800 0.035 0.000 1.064 10 D HN 0.487 nan 8.370 nan 0.000 0.509 11 G N 3.614 112.433 108.800 0.031 0.000 3.377 11 G HA2 -0.451 3.492 3.960 -0.029 0.000 0.245 11 G HA3 -0.451 3.492 3.960 -0.029 0.000 0.245 11 G C 0.485 175.399 174.900 0.023 0.000 1.730 11 G CA 1.230 46.344 45.100 0.023 0.000 1.835 11 G HN 0.719 nan 8.290 nan 0.000 0.801 12 E N 1.188 121.403 120.200 0.024 0.000 2.502 12 E HA 0.278 4.611 4.350 -0.029 0.000 0.261 12 E C 0.752 177.341 176.600 -0.019 0.000 0.974 12 E CA -0.001 56.372 56.400 -0.044 0.000 0.936 12 E CB 0.038 29.674 29.700 -0.106 0.000 0.926 12 E HN 0.593 nan 8.360 nan 0.000 0.459 13 I N 1.150 121.636 120.570 -0.140 0.000 2.460 13 I HA 0.505 4.657 4.170 -0.029 0.000 0.298 13 I C -0.791 175.189 176.117 -0.228 0.000 0.989 13 I CA -0.843 60.428 61.300 -0.049 0.000 1.173 13 I CB 1.083 39.071 38.000 -0.021 0.000 1.338 13 I HN 0.288 nan 8.210 nan 0.000 0.456 14 F N 2.324 122.290 119.950 0.027 0.000 2.557 14 F HA 0.415 4.924 4.527 -0.029 0.000 0.316 14 F C -0.052 175.767 175.800 0.033 0.000 1.141 14 F CA -0.490 57.529 58.000 0.033 0.000 0.922 14 F CB 2.107 41.131 39.000 0.041 0.000 1.194 14 F HN 0.516 nan 8.300 nan 0.000 0.443 15 E N 3.122 123.450 120.200 0.213 0.000 2.174 15 E HA 0.546 4.878 4.350 -0.029 0.000 0.282 15 E C -1.128 175.562 176.600 0.151 0.000 0.992 15 E CA -0.663 55.825 56.400 0.147 0.000 0.803 15 E CB 1.827 31.577 29.700 0.083 0.000 1.090 15 E HN 0.448 nan 8.360 nan 0.000 0.396 16 V N 0.769 120.755 119.914 0.120 0.000 2.680 16 V HA 0.332 4.435 4.120 -0.029 0.000 0.309 16 V C -0.132 175.999 176.094 0.062 0.000 1.052 16 V CA -1.265 61.089 62.300 0.089 0.000 0.908 16 V CB 1.784 33.654 31.823 0.079 0.000 1.001 16 V HN 0.554 nan 8.190 nan 0.000 0.431 17 D N 2.700 123.130 120.400 0.049 0.000 2.583 17 D HA -0.003 4.619 4.640 -0.029 0.000 0.232 17 D C 1.142 177.462 176.300 0.033 0.000 1.128 17 D CA 0.607 54.627 54.000 0.033 0.000 0.859 17 D CB 1.594 42.408 40.800 0.023 0.000 1.169 17 D HN 0.443 nan 8.370 nan 0.000 0.481 18 V N 3.497 123.428 119.914 0.028 0.000 2.490 18 V HA -0.210 3.892 4.120 -0.029 0.000 0.250 18 V C 2.274 178.381 176.094 0.021 0.000 1.061 18 V CA 1.774 64.090 62.300 0.027 0.000 1.064 18 V CB -0.825 31.012 31.823 0.023 0.000 0.670 18 V HN 0.597 nan 8.190 nan 0.000 0.461 19 E N 1.145 121.353 120.200 0.013 0.000 2.108 19 E HA -0.246 4.087 4.350 -0.029 0.000 0.203 19 E C 1.943 178.546 176.600 0.006 0.000 1.022 19 E CA 2.341 58.744 56.400 0.004 0.000 0.823 19 E CB -0.362 29.335 29.700 -0.005 0.000 0.744 19 E HN 0.646 nan 8.360 nan 0.000 0.456 20 I N -2.002 118.575 120.570 0.012 0.000 3.035 20 I HA 0.270 4.423 4.170 -0.029 0.000 0.271 20 I C 1.267 177.410 176.117 0.044 0.000 1.190 20 I CA 0.822 62.131 61.300 0.016 0.000 1.472 20 I CB -1.413 36.588 38.000 0.003 0.000 1.116 20 I HN 0.049 nan 8.210 nan 0.000 0.443 21 A N 1.629 124.477 122.820 0.046 0.000 2.262 21 A HA 0.123 4.426 4.320 -0.029 0.000 0.275 21 A C 1.406 179.019 177.584 0.049 0.000 1.402 21 A CA 1.071 53.141 52.037 0.055 0.000 0.817 21 A CB -0.269 18.761 19.000 0.050 0.000 1.271 21 A HN 0.451 nan 8.150 nan 0.000 0.520 22 K N -3.160 117.267 120.400 0.046 0.000 3.595 22 K HA -0.294 4.009 4.320 -0.029 0.000 0.284 22 K C 1.413 178.039 176.600 0.044 0.000 1.150 22 K CA 1.730 58.040 56.287 0.037 0.000 1.056 22 K CB -1.013 31.504 32.500 0.027 0.000 1.354 22 K HN 0.704 nan 8.250 nan 0.000 0.448 23 Q N 1.059 120.895 119.800 0.061 0.000 2.269 23 Q HA 0.109 4.432 4.340 -0.029 0.000 0.201 23 Q C 0.186 176.243 176.000 0.095 0.000 0.946 23 Q CA 1.050 56.903 55.803 0.084 0.000 0.877 23 Q CB 0.387 29.195 28.738 0.118 0.000 0.963 23 Q HN 0.323 nan 8.270 nan 0.000 0.472 24 S N -0.651 115.099 115.700 0.084 0.000 2.488 24 S HA 0.075 4.528 4.470 -0.029 0.000 0.278 24 S C 1.086 175.713 174.600 0.045 0.000 1.259 24 S CA -0.483 57.757 58.200 0.067 0.000 1.061 24 S CB 1.048 64.288 63.200 0.068 0.000 0.910 24 S HN 0.210 nan 8.310 nan 0.000 0.491 25 V N 5.017 124.949 119.914 0.030 0.000 2.358 25 V HA -0.143 3.959 4.120 -0.029 0.000 0.246 25 V C 2.855 178.951 176.094 0.003 0.000 1.047 25 V CA 2.448 64.756 62.300 0.014 0.000 1.035 25 V CB -1.209 30.616 31.823 0.003 0.000 0.658 25 V HN 1.090 nan 8.190 nan 0.000 0.452 26 T N -0.307 114.243 114.554 -0.007 0.000 2.833 26 T HA -0.188 4.144 4.350 -0.029 0.000 0.269 26 T C 1.807 176.509 174.700 0.002 0.000 1.054 26 T CA 1.754 63.836 62.100 -0.030 0.000 1.135 26 T CB -0.566 68.252 68.868 -0.083 0.000 0.869 26 T HN 0.539 nan 8.240 nan 0.000 0.466 27 I N -0.003 120.586 120.570 0.031 0.000 2.406 27 I HA 0.205 4.357 4.170 -0.029 0.000 0.249 27 I C 2.271 178.407 176.117 0.031 0.000 1.122 27 I CA 1.054 62.380 61.300 0.042 0.000 1.431 27 I CB -0.542 37.492 38.000 0.057 0.000 1.087 27 I HN 0.023 nan 8.210 nan 0.000 0.424 28 K N 1.083 121.498 120.400 0.026 0.000 2.002 28 K HA -0.221 4.081 4.320 -0.029 0.000 0.209 28 K C 2.274 178.882 176.600 0.014 0.000 1.048 28 K CA 2.563 58.862 56.287 0.021 0.000 0.930 28 K CB -0.624 31.889 32.500 0.020 0.000 0.714 28 K HN 0.637 nan 8.250 nan 0.000 0.438 29 T N -0.261 114.297 114.554 0.007 0.000 2.849 29 T HA -0.221 4.112 4.350 -0.029 0.000 0.270 29 T C 1.969 176.672 174.700 0.005 0.000 1.066 29 T CA 1.663 63.764 62.100 0.002 0.000 1.130 29 T CB -0.306 68.557 68.868 -0.007 0.000 0.864 29 T HN 0.423 nan 8.240 nan 0.000 0.481 30 M N -0.198 119.408 119.600 0.009 0.000 2.229 30 M HA 0.091 4.553 4.480 -0.029 0.000 0.264 30 M C 1.830 178.140 176.300 0.017 0.000 1.063 30 M CA 1.209 56.517 55.300 0.014 0.000 1.114 30 M CB -0.346 32.268 32.600 0.024 0.000 1.387 30 M HN 0.244 nan 8.290 nan 0.000 0.420 31 L N 1.286 122.520 121.223 0.018 0.000 1.937 31 L HA -0.130 4.193 4.340 -0.029 0.000 0.213 31 L C 1.591 178.470 176.870 0.014 0.000 1.077 31 L CA 1.756 56.608 54.840 0.019 0.000 0.758 31 L CB -0.880 41.191 42.059 0.019 0.000 0.888 31 L HN 0.474 nan 8.230 nan 0.000 0.433 32 E N 0.756 120.963 120.200 0.011 0.000 2.422 32 E HA 0.082 4.415 4.350 -0.029 0.000 0.260 32 E C -0.581 176.024 176.600 0.008 0.000 1.108 32 E CA 0.063 56.468 56.400 0.009 0.000 0.943 32 E CB 0.427 30.131 29.700 0.007 0.000 0.961 32 E HN 0.370 nan 8.360 nan 0.000 0.443 44 P HA 0.346 nan 4.420 nan 0.000 0.281 44 P C -0.486 176.843 177.300 0.049 0.000 1.249 44 P CA -0.740 62.389 63.100 0.048 0.000 0.810 44 P CB 1.219 32.948 31.700 0.049 0.000 1.008 45 V N 3.248 123.197 119.914 0.058 0.000 2.407 45 V HA 0.438 4.541 4.120 -0.029 0.000 0.278 45 V C -2.378 173.752 176.094 0.060 0.000 1.037 45 V CA -2.502 59.832 62.300 0.057 0.000 0.900 45 V CB 1.194 33.054 31.823 0.062 0.000 0.983 45 V HN 0.527 nan 8.190 nan 0.000 0.459 46 P HA 0.374 nan 4.420 nan 0.000 0.284 46 P C -1.230 176.089 177.300 0.031 0.000 1.253 46 P CA -0.363 62.763 63.100 0.043 0.000 0.800 46 P CB 1.164 32.885 31.700 0.035 0.000 0.961 47 L N 4.699 125.928 121.223 0.011 0.000 2.490 47 L HA 0.330 4.653 4.340 -0.029 0.000 0.256 47 L C -2.187 174.648 176.870 -0.059 0.000 1.089 47 L CA -1.639 53.172 54.840 -0.048 0.000 0.916 47 L CB 2.214 44.238 42.059 -0.059 0.000 1.188 47 L HN 0.158 nan 8.230 nan 0.000 0.476 48 P HA 0.185 nan 4.420 nan 0.000 0.227 48 P C -0.213 177.048 177.300 -0.066 0.000 1.801 48 P CA 0.010 63.087 63.100 -0.039 0.000 0.971 48 P CB -0.227 31.463 31.700 -0.017 0.000 1.653 49 N N -1.732 116.901 118.700 -0.112 0.000 1.986 49 N HA 0.099 4.822 4.740 -0.029 0.000 0.227 49 N C -0.582 174.853 175.510 -0.126 0.000 1.387 49 N CA -0.415 52.556 53.050 -0.132 0.000 0.810 49 N CB 0.584 38.946 38.487 -0.208 0.000 1.140 49 N HN -0.171 nan 8.380 nan 0.000 0.504 50 V N 0.806 120.654 119.914 -0.110 0.000 2.448 50 V HA 0.490 4.593 4.120 -0.029 0.000 0.295 50 V C -0.242 175.837 176.094 -0.024 0.000 1.025 50 V CA -1.220 61.036 62.300 -0.073 0.000 0.859 50 V CB 1.090 32.858 31.823 -0.091 0.000 0.988 50 V HN 0.312 nan 8.190 nan 0.000 0.431 51 N N 3.496 122.194 118.700 -0.004 0.000 2.445 51 N HA 0.348 5.071 4.740 -0.029 0.000 0.264 51 N C 0.930 176.472 175.510 0.054 0.000 1.227 51 N CA -0.043 53.025 53.050 0.031 0.000 0.963 51 N CB 2.207 40.713 38.487 0.031 0.000 1.188 51 N HN 0.800 nan 8.380 nan 0.000 0.491 52 A N -0.078 122.816 122.820 0.124 0.000 2.235 52 A HA 0.183 4.486 4.320 -0.029 0.000 0.208 52 A C 1.888 179.590 177.584 0.196 0.000 1.172 52 A CA 0.832 53.012 52.037 0.238 0.000 0.786 52 A CB -0.675 18.572 19.000 0.410 0.000 0.804 52 A HN 0.830 nan 8.150 nan 0.000 0.479 53 A N 0.198 123.084 122.820 0.110 0.000 1.878 53 A HA 0.122 4.425 4.320 -0.029 0.000 0.213 53 A C 1.877 179.494 177.584 0.055 0.000 1.192 53 A CA 1.119 53.209 52.037 0.090 0.000 0.619 53 A CB -0.332 18.705 19.000 0.061 0.000 0.837 53 A HN 0.345 nan 8.150 nan 0.000 0.446 54 I N -0.106 120.478 120.570 0.024 0.000 2.142 54 I HA -0.193 3.960 4.170 -0.029 0.000 0.240 54 I C 2.435 178.539 176.117 -0.023 0.000 1.078 54 I CA 1.163 62.464 61.300 0.001 0.000 1.343 54 I CB -1.469 36.521 38.000 -0.016 0.000 1.046 54 I HN 0.333 nan 8.210 nan 0.000 0.405 55 L N 1.382 122.555 121.223 -0.083 0.000 2.021 55 L HA -0.283 4.039 4.340 -0.029 0.000 0.215 55 L C 2.548 179.224 176.870 -0.323 0.000 1.074 55 L CA 2.148 56.845 54.840 -0.238 0.000 0.760 55 L CB -1.008 40.822 42.059 -0.382 0.000 0.889 55 L HN 0.166 nan 8.230 nan 0.000 0.433 56 K N 0.221 120.458 120.400 -0.273 0.000 1.998 56 K HA -0.312 3.991 4.320 -0.029 0.000 0.228 56 K C 2.220 178.864 176.600 0.072 0.000 1.053 56 K CA 2.470 58.721 56.287 -0.060 0.000 0.988 56 K CB -0.714 31.878 32.500 0.153 0.000 0.735 56 K HN 0.219 nan 8.250 nan 0.000 0.448 57 K N -0.109 120.385 120.400 0.156 0.000 2.015 57 K HA -0.156 4.147 4.320 -0.029 0.000 0.216 57 K C 1.907 178.788 176.600 0.468 0.000 1.052 57 K CA 1.960 58.461 56.287 0.356 0.000 0.937 57 K CB -0.723 31.918 32.500 0.235 0.000 0.719 57 K HN 0.145 nan 8.250 nan 0.000 0.446 58 V N 2.071 122.145 119.914 0.266 0.000 2.223 58 V HA -0.358 3.744 4.120 -0.029 0.000 0.253 58 V C 2.266 178.516 176.094 0.260 0.000 1.061 58 V CA 2.308 64.748 62.300 0.233 0.000 1.035 58 V CB -0.960 30.902 31.823 0.066 0.000 0.653 58 V HN 0.570 nan 8.190 nan 0.000 0.454 59 I N 0.198 120.836 120.570 0.113 0.000 2.454 59 I HA -0.247 3.906 4.170 -0.029 0.000 0.254 59 I C 2.256 178.459 176.117 0.143 0.000 1.156 59 I CA 1.785 63.141 61.300 0.092 0.000 1.433 59 I CB -0.971 37.019 38.000 -0.016 0.000 1.082 59 I HN 0.526 nan 8.210 nan 0.000 0.432 60 Q N -0.050 119.857 119.800 0.178 0.000 1.967 60 Q HA -0.257 4.066 4.340 -0.029 0.000 0.202 60 Q C 2.029 178.113 176.000 0.140 0.000 0.985 60 Q CA 2.335 58.223 55.803 0.142 0.000 0.839 60 Q CB -0.590 28.225 28.738 0.129 0.000 0.906 60 Q HN 0.661 nan 8.270 nan 0.000 0.423 61 W N 0.751 122.049 121.300 -0.005 0.000 2.321 61 W HA -0.296 4.347 4.660 -0.028 0.000 0.285 61 W C 2.004 178.617 176.519 0.156 0.000 1.213 61 W CA 1.169 58.573 57.345 0.098 0.000 1.205 61 W CB -0.177 29.472 29.460 0.315 0.000 1.134 61 W HN 0.204 nan 8.180 nan 0.000 0.549 62 C N -0.888 118.616 119.300 0.341 0.000 2.486 62 C HA -0.133 4.310 4.460 -0.029 0.000 0.279 62 C C 2.676 177.672 174.990 0.011 0.000 1.302 62 C CA 1.794 60.939 59.018 0.213 0.000 1.720 62 C CB -1.279 26.590 27.740 0.216 0.000 2.030 62 C HN 0.419 nan 8.230 nan 0.000 0.490 63 T N -0.665 113.892 114.554 0.004 0.000 2.759 63 T HA -0.264 4.069 4.350 -0.029 0.000 0.269 63 T C 1.531 176.119 174.700 -0.187 0.000 1.042 63 T CA 2.049 64.114 62.100 -0.059 0.000 1.140 63 T CB -0.623 68.237 68.868 -0.014 0.000 0.864 63 T HN 0.708 nan 8.240 nan 0.000 0.455 64 H N 0.924 119.748 119.070 -0.410 0.000 2.495 64 H HA 0.013 4.552 4.556 -0.029 0.000 0.287 64 H C 1.328 176.128 175.328 -0.881 0.000 1.033 64 H CA 1.030 56.613 56.048 -0.775 0.000 1.307 64 H CB -0.123 28.803 29.762 -1.392 0.000 1.401 64 H HN 0.438 nan 8.280 nan 0.000 0.555 65 H N 0.309 118.943 119.070 -0.726 0.000 2.472 65 H HA 0.100 4.639 4.556 -0.029 0.000 0.287 65 H C 0.618 175.700 175.328 -0.410 0.000 1.112 65 H CA 0.001 55.627 56.048 -0.704 0.000 1.021 65 H CB 0.454 29.659 29.762 -0.928 0.000 1.635 65 H HN 0.406 nan 8.280 nan 0.000 0.559 66 K N 0.075 120.324 120.400 -0.253 0.000 2.640 66 K HA -0.073 4.230 4.320 -0.029 0.000 0.193 66 K C 0.024 176.552 176.600 -0.121 0.000 1.036 66 K CA 0.674 56.877 56.287 -0.141 0.000 0.962 66 K CB 0.230 32.657 32.500 -0.122 0.000 0.791 66 K HN 0.310 nan 8.250 nan 0.000 0.491 67 D N 0.489 120.800 120.400 -0.148 0.000 2.871 67 D HA 0.069 4.692 4.640 -0.029 0.000 0.223 67 D C -0.457 175.807 176.300 -0.061 0.000 1.225 67 D CA 0.071 54.005 54.000 -0.111 0.000 1.188 67 D CB -0.009 40.701 40.800 -0.150 0.000 1.105 67 D HN 0.172 nan 8.370 nan 0.000 0.444 84 D N -0.033 120.403 120.400 0.059 0.000 2.264 84 D HA 0.069 4.692 4.640 -0.029 0.000 0.208 84 D C 0.732 177.079 176.300 0.078 0.000 0.966 84 D CA 1.566 55.602 54.000 0.060 0.000 0.864 84 D CB 0.308 41.142 40.800 0.057 0.000 0.933 84 D HN 0.540 nan 8.370 nan 0.000 0.499 85 I N -2.910 117.720 120.570 0.099 0.000 7.870 85 I HA -0.147 4.006 4.170 -0.029 0.000 0.126 85 I C -2.905 173.308 176.117 0.160 0.000 1.847 85 I CA -0.944 60.440 61.300 0.140 0.000 2.037 85 I CB -1.253 36.834 38.000 0.145 0.000 3.728 85 I HN -0.208 nan 8.210 nan 0.000 0.169 86 P HA 0.016 nan 4.420 nan 0.000 0.259 86 P C 1.432 178.873 177.300 0.235 0.000 1.155 86 P CA 0.224 63.449 63.100 0.208 0.000 0.759 86 P CB 0.730 32.588 31.700 0.264 0.000 0.753 87 V N 2.737 122.763 119.914 0.187 0.000 2.277 87 V HA -0.271 3.831 4.120 -0.029 0.000 0.253 87 V C 1.944 178.158 176.094 0.200 0.000 1.067 87 V CA 2.109 64.507 62.300 0.164 0.000 1.047 87 V CB -1.583 30.316 31.823 0.126 0.000 0.649 87 V HN 0.683 nan 8.190 nan 0.000 0.447 88 W N 1.239 122.567 121.300 0.046 0.000 2.338 88 W HA -0.191 4.452 4.660 -0.029 0.000 0.304 88 W C 2.210 178.774 176.519 0.075 0.000 1.212 88 W CA 2.136 59.474 57.345 -0.012 0.000 1.264 88 W CB -0.184 29.209 29.460 -0.112 0.000 1.142 88 W HN 0.271 nan 8.180 nan 0.000 0.512 89 D N -0.465 120.268 120.400 0.555 0.000 2.077 89 D HA -0.237 4.386 4.640 -0.029 0.000 0.196 89 D C 2.174 178.652 176.300 0.296 0.000 0.986 89 D CA 1.538 55.890 54.000 0.586 0.000 0.829 89 D CB -1.009 40.187 40.800 0.659 0.000 0.983 89 D HN 0.183 nan 8.370 nan 0.000 0.453 90 Q N 0.130 120.057 119.800 0.211 0.000 2.167 90 Q HA -0.306 4.017 4.340 -0.029 0.000 0.218 90 Q C 2.080 178.102 176.000 0.037 0.000 1.033 90 Q CA 2.198 58.063 55.803 0.103 0.000 0.918 90 Q CB -0.346 28.443 28.738 0.084 0.000 1.019 90 Q HN 0.315 nan 8.270 nan 0.000 0.417 91 E N -0.017 120.182 120.200 -0.002 0.000 2.028 91 E HA -0.132 4.201 4.350 -0.029 0.000 0.190 91 E C 1.670 178.201 176.600 -0.115 0.000 0.984 91 E CA 0.786 57.128 56.400 -0.096 0.000 0.800 91 E CB -0.575 29.006 29.700 -0.198 0.000 0.758 91 E HN 0.256 nan 8.360 nan 0.000 0.448 92 F N 1.541 121.246 119.950 -0.407 0.000 2.045 92 F HA -0.184 4.326 4.527 -0.028 0.000 0.297 92 F C 1.368 177.075 175.800 -0.156 0.000 1.114 92 F CA 1.669 59.440 58.000 -0.381 0.000 1.207 92 F CB -0.666 38.105 39.000 -0.380 0.000 0.964 92 F HN 0.089 nan 8.300 nan 0.000 0.486 93 L N 0.950 122.045 121.223 -0.213 0.000 2.801 93 L HA 0.024 4.347 4.340 -0.029 0.000 0.250 93 L C 0.637 177.395 176.870 -0.186 0.000 1.222 93 L CA 0.246 54.912 54.840 -0.290 0.000 1.054 93 L CB -0.881 41.080 42.059 -0.164 0.000 1.330 93 L HN -0.059 nan 8.230 nan 0.000 0.426 94 K N 2.163 122.468 120.400 -0.158 0.000 2.535 94 K HA 0.300 4.603 4.320 -0.029 0.000 0.242 94 K C -0.626 175.898 176.600 -0.127 0.000 1.210 94 K CA -0.064 56.153 56.287 -0.116 0.000 1.178 94 K CB 0.316 32.763 32.500 -0.087 0.000 1.778 94 K HN 0.146 nan 8.250 nan 0.000 0.372 95 V N -1.513 118.311 119.914 -0.149 0.000 3.141 95 V HA 0.459 4.562 4.120 -0.029 0.000 0.312 95 V C -0.281 175.749 176.094 -0.107 0.000 1.157 95 V CA -1.340 60.879 62.300 -0.136 0.000 1.041 95 V CB 1.835 33.545 31.823 -0.188 0.000 1.071 95 V HN 0.440 nan 8.190 nan 0.000 0.441 96 D N 0.867 121.224 120.400 -0.071 0.000 2.425 96 D HA 0.038 4.660 4.640 -0.029 0.000 0.247 96 D C 0.726 177.022 176.300 -0.006 0.000 1.147 96 D CA 0.044 54.023 54.000 -0.036 0.000 0.879 96 D CB 1.974 42.765 40.800 -0.014 0.000 1.179 96 D HN 0.766 nan 8.370 nan 0.000 0.456 97 Q N 2.384 122.205 119.800 0.035 0.000 2.001 97 Q HA -0.325 3.997 4.340 -0.029 0.000 0.222 97 Q C 2.133 178.354 176.000 0.369 0.000 1.063 97 Q CA 3.031 58.965 55.803 0.217 0.000 0.911 97 Q CB -0.907 28.022 28.738 0.318 0.000 1.041 97 Q HN 0.847 nan 8.270 nan 0.000 0.433 98 G N -0.758 108.241 108.800 0.333 0.000 2.853 98 G HA2 -0.471 3.471 3.960 -0.029 0.000 0.234 98 G HA3 -0.471 3.471 3.960 -0.029 0.000 0.234 98 G C 1.358 176.398 174.900 0.234 0.000 1.198 98 G CA 3.077 48.346 45.100 0.281 0.000 0.767 98 G HN 0.675 nan 8.290 nan 0.000 0.657 99 T N -0.131 114.467 114.554 0.074 0.000 2.699 99 T HA -0.105 4.228 4.350 -0.029 0.000 0.268 99 T C 2.348 177.011 174.700 -0.061 0.000 1.036 99 T CA 1.441 63.539 62.100 -0.004 0.000 1.147 99 T CB -0.425 68.410 68.868 -0.056 0.000 0.862 99 T HN 0.213 nan 8.240 nan 0.000 0.446 100 L N -0.114 121.018 121.223 -0.151 0.000 1.965 100 L HA -0.157 4.165 4.340 -0.029 0.000 0.226 100 L C 2.692 179.394 176.870 -0.279 0.000 1.083 100 L CA 2.385 57.026 54.840 -0.332 0.000 0.790 100 L CB -0.659 41.026 42.059 -0.623 0.000 0.898 100 L HN 0.239 nan 8.230 nan 0.000 0.439 101 F N -0.083 119.846 119.950 -0.035 0.000 2.115 101 F HA -0.282 4.227 4.527 -0.030 0.000 0.300 101 F C 2.600 178.378 175.800 -0.037 0.000 1.092 101 F CA 1.516 59.502 58.000 -0.024 0.000 1.245 101 F CB -0.573 38.425 39.000 -0.003 0.000 0.995 101 F HN 0.204 nan 8.300 nan 0.000 0.481 102 E N 0.182 120.470 120.200 0.147 0.000 2.265 102 E HA -0.159 4.174 4.350 -0.029 0.000 0.196 102 E C 2.196 178.794 176.600 -0.003 0.000 0.996 102 E CA 0.793 57.230 56.400 0.061 0.000 0.832 102 E CB -0.236 29.489 29.700 0.042 0.000 0.756 102 E HN 0.466 nan 8.360 nan 0.000 0.491 103 L N 0.620 121.813 121.223 -0.050 0.000 2.084 103 L HA -0.031 4.292 4.340 -0.029 0.000 0.202 103 L C 2.488 179.308 176.870 -0.083 0.000 1.074 103 L CA 0.549 55.335 54.840 -0.090 0.000 0.757 103 L CB -0.241 41.720 42.059 -0.162 0.000 0.918 103 L HN 0.144 nan 8.230 nan 0.000 0.444 104 I N -0.987 119.529 120.570 -0.090 0.000 3.164 104 I HA -0.208 3.944 4.170 -0.029 0.000 0.278 104 I C 1.710 177.822 176.117 -0.009 0.000 1.320 104 I CA 0.976 62.232 61.300 -0.072 0.000 1.422 104 I CB 0.192 38.136 38.000 -0.094 0.000 1.066 104 I HN 0.267 nan 8.210 nan 0.000 0.503 105 L N 0.299 121.530 121.223 0.014 0.000 2.262 105 L HA 0.209 4.532 4.340 -0.029 0.000 0.197 105 L C 2.740 179.637 176.870 0.046 0.000 1.073 105 L CA 1.067 55.931 54.840 0.039 0.000 0.800 105 L CB -0.317 41.770 42.059 0.046 0.000 0.987 105 L HN 0.276 nan 8.230 nan 0.000 0.470 106 A N 0.080 122.907 122.820 0.012 0.000 1.858 106 A HA -0.206 4.096 4.320 -0.029 0.000 0.216 106 A C 2.414 180.029 177.584 0.052 0.000 1.190 106 A CA 1.847 53.893 52.037 0.015 0.000 0.617 106 A CB -1.009 17.974 19.000 -0.028 0.000 0.827 106 A HN 0.441 nan 8.150 nan 0.000 0.443 107 A N 0.735 123.545 122.820 -0.016 0.000 1.881 107 A HA -0.375 3.927 4.320 -0.029 0.000 0.219 107 A C 1.960 179.536 177.584 -0.014 0.000 1.215 107 A CA 2.794 54.796 52.037 -0.058 0.000 0.648 107 A CB -1.268 17.644 19.000 -0.147 0.000 0.832 107 A HN 0.795 nan 8.150 nan 0.000 0.455 108 N N -1.918 116.782 118.700 -0.000 0.000 2.037 108 N HA -0.292 4.431 4.740 -0.029 0.000 0.196 108 N C 1.717 177.257 175.510 0.050 0.000 1.034 108 N CA 2.417 55.477 53.050 0.017 0.000 0.861 108 N CB -0.500 38.002 38.487 0.025 0.000 1.039 108 N HN 0.564 nan 8.380 nan 0.000 0.427 109 Y N 0.576 120.861 120.300 -0.025 0.000 2.145 109 Y HA -0.044 4.488 4.550 -0.029 0.000 0.286 109 Y C 1.718 177.609 175.900 -0.014 0.000 1.145 109 Y CA 1.582 59.673 58.100 -0.015 0.000 1.148 109 Y CB -0.386 38.068 38.460 -0.011 0.000 0.981 109 Y HN 0.158 nan 8.280 nan 0.000 0.507 110 L N 0.492 121.868 121.223 0.256 0.000 2.622 110 L HA -0.072 4.251 4.340 -0.029 0.000 0.233 110 L C 0.378 177.264 176.870 0.027 0.000 1.156 110 L CA 1.129 56.052 54.840 0.138 0.000 0.866 110 L CB -0.611 41.531 42.059 0.139 0.000 0.980 110 L HN 0.175 nan 8.230 nan 0.000 0.448 111 D N 1.111 121.508 120.400 -0.006 0.000 2.812 111 D HA -0.221 4.402 4.640 -0.029 0.000 0.237 111 D C -0.139 176.158 176.300 -0.004 0.000 1.162 111 D CA 0.574 54.561 54.000 -0.022 0.000 0.740 111 D CB -0.792 39.986 40.800 -0.038 0.000 1.000 111 D HN 0.255 nan 8.370 nan 0.000 0.416 112 I N 1.689 122.249 120.570 -0.017 0.000 2.243 112 I HA 0.062 4.215 4.170 -0.029 0.000 0.289 112 I C 1.666 177.752 176.117 -0.052 0.000 1.140 112 I CA -0.584 60.708 61.300 -0.014 0.000 1.289 112 I CB 0.817 38.789 38.000 -0.048 0.000 1.498 112 I HN -0.063 nan 8.210 nan 0.000 0.561 113 K N 3.416 123.812 120.400 -0.007 0.000 2.113 113 K HA -0.170 4.133 4.320 -0.029 0.000 0.208 113 K C 1.970 178.559 176.600 -0.019 0.000 1.047 113 K CA 1.897 58.177 56.287 -0.012 0.000 0.928 113 K CB -0.211 32.293 32.500 0.005 0.000 0.716 113 K HN 0.659 nan 8.250 nan 0.000 0.446 114 G N 0.581 109.395 108.800 0.023 0.000 2.414 114 G HA2 -0.245 3.697 3.960 -0.029 0.000 0.215 114 G HA3 -0.245 3.697 3.960 -0.029 0.000 0.215 114 G C 1.489 176.327 174.900 -0.104 0.000 1.188 114 G CA 0.811 45.958 45.100 0.078 0.000 0.783 114 G HN 0.340 nan 8.290 nan 0.000 0.537 115 L N -0.152 120.730 121.223 -0.569 0.000 2.046 115 L HA -0.021 4.302 4.340 -0.029 0.000 0.208 115 L C 2.668 179.254 176.870 -0.473 0.000 1.077 115 L CA 1.046 55.228 54.840 -1.097 0.000 0.747 115 L CB -0.198 40.951 42.059 -1.517 0.000 0.896 115 L HN 0.262 nan 8.230 nan 0.000 0.432 116 L N 0.315 121.361 121.223 -0.294 0.000 2.012 116 L HA -0.287 4.035 4.340 -0.029 0.000 0.210 116 L C 1.942 178.743 176.870 -0.115 0.000 1.073 116 L CA 2.377 57.113 54.840 -0.173 0.000 0.748 116 L CB -0.977 41.017 42.059 -0.109 0.000 0.891 116 L HN 0.370 nan 8.230 nan 0.000 0.431 117 D N -1.037 119.316 120.400 -0.079 0.000 2.156 117 D HA -0.262 4.361 4.640 -0.029 0.000 0.190 117 D C 2.251 178.541 176.300 -0.016 0.000 0.998 117 D CA 2.278 56.261 54.000 -0.028 0.000 0.842 117 D CB -0.404 40.399 40.800 0.005 0.000 0.974 117 D HN 0.180 nan 8.370 nan 0.000 0.447 118 V N -0.444 119.473 119.914 0.005 0.000 2.568 118 V HA -0.204 3.898 4.120 -0.029 0.000 0.253 118 V C 2.268 178.364 176.094 0.003 0.000 1.072 118 V CA 2.467 64.801 62.300 0.056 0.000 1.084 118 V CB -0.586 31.343 31.823 0.176 0.000 0.676 118 V HN 0.395 nan 8.190 nan 0.000 0.469 119 T N -2.131 112.377 114.554 -0.078 0.000 2.809 119 T HA -0.186 4.147 4.350 -0.029 0.000 0.260 119 T C 1.904 176.546 174.700 -0.097 0.000 1.039 119 T CA 1.907 63.936 62.100 -0.118 0.000 1.141 119 T CB -0.454 68.303 68.868 -0.186 0.000 0.869 119 T HN 0.653 nan 8.240 nan 0.000 0.437 120 C N 0.919 120.175 119.300 -0.073 0.000 2.422 120 C HA 0.046 4.489 4.460 -0.029 0.000 0.279 120 C C 2.697 177.674 174.990 -0.022 0.000 1.305 120 C CA 0.877 59.867 59.018 -0.047 0.000 1.757 120 C CB -0.815 26.905 27.740 -0.033 0.000 1.962 120 C HN 0.535 nan 8.230 nan 0.000 0.499 121 K N 0.023 120.418 120.400 -0.009 0.000 2.007 121 K HA -0.083 4.220 4.320 -0.029 0.000 0.206 121 K C 2.059 178.664 176.600 0.009 0.000 1.047 121 K CA 1.666 57.959 56.287 0.010 0.000 0.937 121 K CB -0.734 31.781 32.500 0.026 0.000 0.718 121 K HN 0.325 nan 8.250 nan 0.000 0.438 122 T N 0.659 115.210 114.554 -0.004 0.000 2.653 122 T HA -0.212 4.121 4.350 -0.029 0.000 0.267 122 T C 1.760 176.455 174.700 -0.010 0.000 1.037 122 T CA 1.823 63.913 62.100 -0.016 0.000 1.159 122 T CB -0.392 68.446 68.868 -0.050 0.000 0.859 122 T HN -0.052 nan 8.240 nan 0.000 0.449 123 V N 1.384 121.289 119.914 -0.015 0.000 2.237 123 V HA -0.171 3.932 4.120 -0.029 0.000 0.245 123 V C 2.841 179.017 176.094 0.136 0.000 1.046 123 V CA 1.831 64.172 62.300 0.069 0.000 1.007 123 V CB -1.352 30.496 31.823 0.041 0.000 0.638 123 V HN 0.566 nan 8.190 nan 0.000 0.445 124 A N 0.451 123.311 122.820 0.068 0.000 1.892 124 A HA -0.319 3.983 4.320 -0.029 0.000 0.218 124 A C 1.996 179.626 177.584 0.077 0.000 1.188 124 A CA 2.436 54.509 52.037 0.061 0.000 0.631 124 A CB -1.012 18.005 19.000 0.029 0.000 0.822 124 A HN 0.600 nan 8.150 nan 0.000 0.447 125 N N -0.591 118.145 118.700 0.059 0.000 2.182 125 N HA -0.202 4.521 4.740 -0.029 0.000 0.192 125 N C 1.620 177.172 175.510 0.071 0.000 1.007 125 N CA 1.933 55.015 53.050 0.054 0.000 0.873 125 N CB -0.445 38.063 38.487 0.035 0.000 0.998 125 N HN 0.639 nan 8.380 nan 0.000 0.436 126 M N -0.248 119.418 119.600 0.110 0.000 2.099 126 M HA -0.027 4.436 4.480 -0.029 0.000 0.262 126 M C 1.732 178.172 176.300 0.233 0.000 1.067 126 M CA 1.078 56.461 55.300 0.139 0.000 1.124 126 M CB -0.170 32.517 32.600 0.144 0.000 1.353 126 M HN 0.089 nan 8.290 nan 0.000 0.410 127 I N 0.072 120.828 120.570 0.310 0.000 2.361 127 I HA -0.196 3.957 4.170 -0.029 0.000 0.251 127 I C 1.266 177.457 176.117 0.123 0.000 1.133 127 I CA 0.730 62.168 61.300 0.231 0.000 1.413 127 I CB -1.122 36.938 38.000 0.099 0.000 1.073 127 I HN 0.271 nan 8.210 nan 0.000 0.424 128 K N 2.530 122.984 120.400 0.090 0.000 2.453 128 K HA 0.088 4.391 4.320 -0.029 0.000 0.280 128 K C 0.944 177.575 176.600 0.052 0.000 1.045 128 K CA 0.945 57.267 56.287 0.058 0.000 1.059 128 K CB 0.106 32.633 32.500 0.046 0.000 0.901 128 K HN 0.417 nan 8.250 nan 0.000 0.475 129 G N 3.045 111.871 108.800 0.043 0.000 2.198 129 G HA2 -0.285 3.658 3.960 -0.029 0.000 0.257 129 G HA3 -0.285 3.658 3.960 -0.029 0.000 0.257 129 G C -0.385 174.538 174.900 0.039 0.000 1.042 129 G CA 0.492 45.613 45.100 0.035 0.000 0.791 129 G HN 0.621 nan 8.290 nan 0.000 0.502 130 K N -0.444 119.987 120.400 0.051 0.000 2.245 130 K HA 0.712 5.015 4.320 -0.029 0.000 0.234 130 K C 0.805 177.434 176.600 0.048 0.000 1.021 130 K CA -0.115 56.204 56.287 0.054 0.000 0.898 130 K CB 1.119 33.667 32.500 0.080 0.000 1.163 130 K HN 0.300 nan 8.250 nan 0.000 0.459 131 T N -2.177 112.405 114.554 0.046 0.000 2.934 131 T HA 0.233 4.565 4.350 -0.029 0.000 0.283 131 T C -2.100 172.632 174.700 0.054 0.000 1.005 131 T CA -1.950 60.174 62.100 0.040 0.000 1.041 131 T CB 1.439 70.325 68.868 0.030 0.000 1.042 131 T HN 0.124 nan 8.240 nan 0.000 0.505 132 P HA -0.160 nan 4.420 nan 0.000 0.214 132 P C 1.521 178.866 177.300 0.075 0.000 1.169 132 P CA 1.319 64.458 63.100 0.065 0.000 0.908 132 P CB 0.055 31.786 31.700 0.052 0.000 0.791 133 E N -0.409 119.827 120.200 0.059 0.000 2.086 133 E HA -0.293 4.040 4.350 -0.029 0.000 0.205 133 E C 1.995 178.633 176.600 0.064 0.000 1.027 133 E CA 1.651 58.085 56.400 0.058 0.000 0.830 133 E CB -0.300 29.424 29.700 0.041 0.000 0.751 133 E HN 0.307 nan 8.360 nan 0.000 0.456 134 E N -0.007 120.229 120.200 0.060 0.000 2.051 134 E HA -0.201 4.132 4.350 -0.029 0.000 0.192 134 E C 2.333 178.991 176.600 0.098 0.000 0.991 134 E CA 1.448 57.885 56.400 0.062 0.000 0.799 134 E CB -0.278 29.453 29.700 0.052 0.000 0.748 134 E HN 0.500 nan 8.360 nan 0.000 0.449 135 I N -0.822 119.830 120.570 0.136 0.000 2.252 135 I HA -0.202 3.951 4.170 -0.029 0.000 0.245 135 I C 2.422 178.711 176.117 0.288 0.000 1.102 135 I CA 1.245 62.694 61.300 0.249 0.000 1.385 135 I CB -0.109 38.029 38.000 0.230 0.000 1.064 135 I HN -0.103 nan 8.210 nan 0.000 0.414 136 R N 1.267 121.874 120.500 0.177 0.000 2.120 136 R HA -0.179 4.144 4.340 -0.029 0.000 0.234 136 R C 2.363 178.740 176.300 0.129 0.000 1.123 136 R CA 1.457 57.647 56.100 0.150 0.000 0.975 136 R CB -0.257 30.105 30.300 0.104 0.000 0.866 136 R HN 0.491 nan 8.270 nan 0.000 0.446 137 K N 0.383 120.841 120.400 0.097 0.000 1.967 137 K HA -0.124 4.178 4.320 -0.029 0.000 0.212 137 K C 1.830 178.453 176.600 0.038 0.000 1.044 137 K CA 2.275 58.594 56.287 0.054 0.000 0.942 137 K CB -0.697 31.824 32.500 0.035 0.000 0.726 137 K HN 0.241 nan 8.250 nan 0.000 0.440 138 T N -1.493 113.068 114.554 0.012 0.000 2.946 138 T HA -0.103 4.230 4.350 -0.029 0.000 0.271 138 T C 1.661 176.200 174.700 -0.267 0.000 1.104 138 T CA 1.021 63.040 62.100 -0.134 0.000 1.114 138 T CB -0.333 68.410 68.868 -0.207 0.000 0.867 138 T HN 0.197 nan 8.240 nan 0.000 0.513 139 F N 1.199 121.171 119.950 0.036 0.000 2.695 139 F HA 0.407 4.915 4.527 -0.032 0.000 0.303 139 F C 1.051 176.856 175.800 0.007 0.000 1.091 139 F CA -0.952 57.073 58.000 0.042 0.000 1.300 139 F CB -0.285 38.744 39.000 0.049 0.000 1.071 139 F HN 0.075 nan 8.300 nan 0.000 0.578 140 N N 1.787 120.563 118.700 0.127 0.000 2.705 140 N HA -0.257 4.466 4.740 -0.029 0.000 0.255 140 N C -0.659 174.889 175.510 0.063 0.000 1.008 140 N CA 0.310 53.401 53.050 0.067 0.000 0.742 140 N CB -1.193 37.310 38.487 0.027 0.000 0.906 140 N HN 0.346 nan 8.380 nan 0.000 0.541 141 I N -0.402 120.218 120.570 0.084 0.000 2.441 141 I HA 0.450 4.603 4.170 -0.029 0.000 0.295 141 I C 0.022 176.154 176.117 0.025 0.000 0.994 141 I CA -0.821 60.503 61.300 0.040 0.000 1.144 141 I CB 1.189 39.210 38.000 0.036 0.000 1.314 141 I HN -0.014 nan 8.210 nan 0.000 0.445 142 K N 4.697 125.094 120.400 -0.005 0.000 2.118 142 K HA 0.215 4.517 4.320 -0.029 0.000 0.267 142 K C -0.280 176.309 176.600 -0.018 0.000 0.991 142 K CA -0.428 55.855 56.287 -0.007 0.000 0.916 142 K CB 0.936 33.425 32.500 -0.019 0.000 1.041 142 K HN 0.675 nan 8.250 nan 0.000 0.455 143 N N 3.905 122.610 118.700 0.009 0.000 2.670 143 N HA -0.088 4.635 4.740 -0.029 0.000 0.296 143 N C 0.323 175.810 175.510 -0.039 0.000 1.216 143 N CA 0.406 53.471 53.050 0.025 0.000 1.123 143 N CB -0.222 38.319 38.487 0.089 0.000 1.459 143 N HN 0.432 nan 8.380 nan 0.000 0.509 144 D N 0.749 121.049 120.400 -0.168 0.000 2.432 144 D HA -0.251 4.372 4.640 -0.029 0.000 0.200 144 D C -0.336 175.798 176.300 -0.277 0.000 1.021 144 D CA 1.193 55.010 54.000 -0.306 0.000 0.936 144 D CB 0.035 40.472 40.800 -0.604 0.000 0.881 144 D HN 0.385 nan 8.370 nan 0.000 0.459 145 F N 0.328 120.277 119.950 -0.002 0.000 2.410 145 F HA 0.132 4.661 4.527 0.004 0.000 0.349 145 F C 1.638 177.437 175.800 -0.001 0.000 1.117 145 F CA -0.755 57.243 58.000 -0.002 0.000 1.104 145 F CB 1.124 40.123 39.000 -0.001 0.000 1.122 145 F HN -0.260 nan 8.300 nan 0.000 0.483 146 T N 0.632 115.314 114.554 0.214 0.000 5.610 146 T HA 0.146 4.479 4.350 -0.029 0.000 0.419 146 T C 0.616 175.375 174.700 0.098 0.000 0.955 146 T CA 0.171 62.343 62.100 0.121 0.000 0.885 146 T CB -0.264 68.658 68.868 0.090 0.000 1.306 146 T HN 0.738 nan 8.240 nan 0.000 0.393 147 E N 0.922 121.159 120.200 0.062 0.000 3.699 147 E HA -0.359 3.974 4.350 -0.029 0.000 0.299 147 E C 0.577 177.184 176.600 0.011 0.000 1.551 147 E CA 1.431 57.851 56.400 0.033 0.000 2.243 147 E CB -1.048 28.672 29.700 0.033 0.000 1.984 147 E HN 0.913 nan 8.360 nan 0.000 0.434 148 E N 1.306 121.498 120.200 -0.014 0.000 4.019 148 E HA 0.372 4.705 4.350 -0.029 0.000 0.547 148 E C -0.297 176.238 176.600 -0.108 0.000 0.480 148 E CA 0.067 56.438 56.400 -0.047 0.000 3.361 148 E CB 0.168 29.840 29.700 -0.047 0.000 2.299 148 E HN 0.517 nan 8.360 nan 0.000 0.456 149 E N -0.288 119.820 120.200 -0.154 0.000 2.683 149 E HA 0.068 4.401 4.350 -0.029 0.000 0.389 149 E C -1.562 174.908 176.600 -0.216 0.000 1.040 149 E CA -0.366 55.858 56.400 -0.293 0.000 0.739 149 E CB 0.972 30.434 29.700 -0.396 0.000 1.597 149 E HN 0.380 nan 8.360 nan 0.000 0.381 150 E N 2.165 122.269 120.200 -0.159 0.000 3.624 150 E HA -0.167 4.166 4.350 -0.029 0.000 0.247 150 E C -1.118 175.428 176.600 -0.091 0.000 0.869 150 E CA 0.517 56.861 56.400 -0.093 0.000 0.946 150 E CB -0.031 29.630 29.700 -0.065 0.000 0.880 150 E HN 0.486 nan 8.360 nan 0.000 0.578 151 A N 5.587 128.366 122.820 -0.069 0.000 2.253 151 A HA 0.425 4.728 4.320 -0.029 0.000 0.316 151 A C -0.010 177.552 177.584 -0.037 0.000 1.327 151 A CA -0.579 51.425 52.037 -0.055 0.000 0.917 151 A CB 0.558 19.527 19.000 -0.052 0.000 1.162 151 A HN 0.625 nan 8.150 nan 0.000 0.535 152 Q N 1.473 121.254 119.800 -0.031 0.000 2.348 152 Q HA 0.702 5.024 4.340 -0.029 0.000 0.271 152 Q C -1.340 174.649 176.000 -0.018 0.000 1.067 152 Q CA -0.774 55.016 55.803 -0.021 0.000 0.839 152 Q CB 1.693 30.421 28.738 -0.018 0.000 1.354 152 Q HN 0.294 nan 8.270 nan 0.000 0.447 153 V N 4.326 124.232 119.914 -0.013 0.000 2.432 153 V HA 0.290 4.393 4.120 -0.029 0.000 0.271 153 V C 0.337 176.426 176.094 -0.008 0.000 1.046 153 V CA 0.326 62.619 62.300 -0.010 0.000 0.945 153 V CB 0.052 31.870 31.823 -0.009 0.000 0.992 153 V HN 0.938 nan 8.190 nan 0.000 0.471 154 R N 0.000 120.496 120.500 -0.007 0.000 2.786 154 R HA 0.000 4.323 4.340 -0.029 0.000 0.208 154 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 154 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535