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 1tyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 P HA 0.024 nan 4.420 nan 0.000 0.282 2 P C 0.148 177.464 177.300 0.027 0.000 1.406 2 P CA 0.547 63.657 63.100 0.017 0.000 1.018 2 P CB 0.383 32.087 31.700 0.007 0.000 0.835 3 T N -0.490 114.076 114.554 0.020 0.000 3.109 3 T HA 0.602 4.952 4.350 0.001 0.000 0.311 3 T C -0.015 174.695 174.700 0.016 0.000 1.011 3 T CA 0.231 62.348 62.100 0.029 0.000 1.026 3 T CB 1.638 70.523 68.868 0.029 0.000 1.047 3 T HN 0.857 nan 8.240 nan 0.000 0.448 4 G N 1.883 110.694 108.800 0.019 0.000 2.204 4 G HA2 -0.047 3.914 3.960 0.001 0.000 0.153 4 G HA3 -0.047 3.914 3.960 0.001 0.000 0.153 4 G C 0.509 175.378 174.900 -0.052 0.000 1.295 4 G CA 0.187 45.280 45.100 -0.013 0.000 1.257 4 G HN 0.655 nan 8.290 nan 0.000 0.495 5 T N 0.947 115.452 114.554 -0.082 0.000 3.086 5 T HA 0.474 4.824 4.350 0.001 0.000 0.250 5 T C 1.489 176.131 174.700 -0.097 0.000 1.074 5 T CA 1.655 63.679 62.100 -0.128 0.000 0.988 5 T CB -0.877 67.890 68.868 -0.168 0.000 0.988 5 T HN 1.150 nan 8.240 nan 0.000 0.530 6 G N 1.329 110.093 108.800 -0.059 0.000 3.229 6 G HA2 0.386 4.347 3.960 0.001 0.000 0.165 6 G HA3 0.386 4.347 3.960 0.001 0.000 0.165 6 G C -0.628 174.252 174.900 -0.034 0.000 1.753 6 G CA -0.499 44.575 45.100 -0.044 0.000 1.054 6 G HN 0.597 nan 8.290 nan 0.000 0.544 7 E N -0.625 119.563 120.200 -0.021 0.000 2.316 7 E HA 0.427 4.777 4.350 0.001 0.000 0.254 7 E C 0.247 176.843 176.600 -0.006 0.000 0.902 7 E CA -0.380 56.011 56.400 -0.014 0.000 0.801 7 E CB 1.864 31.556 29.700 -0.014 0.000 1.270 7 E HN 0.279 nan 8.360 nan 0.000 0.414 8 S N 4.149 119.854 115.700 0.008 0.000 2.335 8 S HA -0.086 4.385 4.470 0.001 0.000 0.217 8 S C 0.875 175.481 174.600 0.010 0.000 1.032 8 S CA 1.181 59.391 58.200 0.017 0.000 0.985 8 S CB 0.011 63.234 63.200 0.040 0.000 0.896 8 S HN 0.519 nan 8.310 nan 0.000 0.445 9 K N -0.838 119.571 120.400 0.015 0.000 2.850 9 K HA 0.324 4.644 4.320 0.001 0.000 0.175 9 K C -0.892 175.717 176.600 0.016 0.000 1.137 9 K CA -0.090 56.203 56.287 0.009 0.000 1.125 9 K CB -0.008 32.502 32.500 0.017 0.000 0.766 9 K HN 0.306 nan 8.250 nan 0.000 0.438 10 C N 2.897 122.205 119.300 0.014 0.000 2.319 10 C HA -0.083 4.377 4.460 0.001 0.000 0.220 10 C C -0.692 174.313 174.990 0.025 0.000 1.171 10 C CA -0.229 58.800 59.018 0.019 0.000 2.806 10 C CB -0.466 27.301 27.740 0.045 0.000 1.681 10 C HN 0.500 nan 8.230 nan 0.000 0.321 11 P HA 0.044 nan 4.420 nan 0.000 0.225 11 P C 0.188 177.508 177.300 0.033 0.000 1.156 11 P CA 1.025 64.171 63.100 0.076 0.000 0.787 11 P CB 0.310 32.103 31.700 0.156 0.000 0.802 12 L N -0.213 120.929 121.223 -0.136 0.000 2.406 12 L HA 0.606 4.947 4.340 0.001 0.000 0.272 12 L C -0.970 175.855 176.870 -0.076 0.000 0.980 12 L CA -0.756 53.998 54.840 -0.142 0.000 0.831 12 L CB 1.811 43.619 42.059 -0.418 0.000 1.253 12 L HN -0.222 nan 8.230 nan 0.000 0.406 13 M N 5.026 124.603 119.600 -0.039 0.000 2.446 13 M HA 0.638 5.118 4.480 0.001 0.000 0.294 13 M C -1.906 174.335 176.300 -0.098 0.000 1.158 13 M CA -0.583 54.672 55.300 -0.076 0.000 0.899 13 M CB 2.348 34.935 32.600 -0.022 0.000 1.687 13 M HN 0.364 nan 8.290 nan 0.000 0.455 14 V N 3.541 123.364 119.914 -0.151 0.000 2.656 14 V HA 0.565 4.685 4.120 0.001 0.000 0.307 14 V C -0.828 175.169 176.094 -0.161 0.000 1.051 14 V CA -0.833 61.389 62.300 -0.131 0.000 0.893 14 V CB 2.331 34.081 31.823 -0.122 0.000 0.999 14 V HN 0.846 nan 8.190 nan 0.000 0.426 15 K N 3.124 123.448 120.400 -0.126 0.000 2.426 15 K HA 0.800 5.120 4.320 0.001 0.000 0.254 15 K C -1.807 174.724 176.600 -0.115 0.000 0.936 15 K CA -0.411 55.802 56.287 -0.123 0.000 0.801 15 K CB 2.054 34.501 32.500 -0.088 0.000 1.139 15 K HN 0.474 nan 8.250 nan 0.000 0.424 16 V N 5.612 125.443 119.914 -0.138 0.000 2.604 16 V HA 0.514 4.635 4.120 0.001 0.000 0.305 16 V C -0.571 175.433 176.094 -0.150 0.000 1.043 16 V CA -0.880 61.326 62.300 -0.156 0.000 0.888 16 V CB 1.546 33.231 31.823 -0.231 0.000 0.995 16 V HN 0.702 nan 8.190 nan 0.000 0.429 17 L N 2.688 123.847 121.223 -0.106 0.000 2.323 17 L HA 0.667 5.007 4.340 0.001 0.000 0.265 17 L C -0.832 176.009 176.870 -0.048 0.000 1.012 17 L CA -0.659 54.141 54.840 -0.068 0.000 0.820 17 L CB 2.234 44.286 42.059 -0.012 0.000 1.334 17 L HN 0.551 nan 8.230 nan 0.000 0.427 18 D N 0.807 121.206 120.400 -0.002 0.000 2.392 18 D HA 0.375 5.015 4.640 0.001 0.000 0.228 18 D C 0.335 176.740 176.300 0.175 0.000 1.074 18 D CA -0.342 53.724 54.000 0.109 0.000 0.838 18 D CB 2.221 43.091 40.800 0.116 0.000 1.067 18 D HN 0.608 nan 8.370 nan 0.000 0.511 19 A N 3.247 126.209 122.820 0.236 0.000 2.169 19 A HA 0.045 4.365 4.320 0.001 0.000 0.212 19 A C 1.791 179.488 177.584 0.190 0.000 1.153 19 A CA 0.437 52.585 52.037 0.185 0.000 0.756 19 A CB 0.207 19.310 19.000 0.172 0.000 0.813 19 A HN 0.476 nan 8.150 nan 0.000 0.471 20 V N -0.958 119.121 119.914 0.274 0.000 2.685 20 V HA 0.002 4.123 4.120 0.001 0.000 0.244 20 V C 2.252 178.455 176.094 0.181 0.000 1.054 20 V CA 1.528 63.964 62.300 0.227 0.000 1.076 20 V CB -0.428 31.585 31.823 0.316 0.000 0.725 20 V HN 0.495 nan 8.190 nan 0.000 0.467 21 R N -0.194 120.422 120.500 0.194 0.000 2.365 21 R HA 0.324 4.664 4.340 0.001 0.000 0.223 21 R C 1.265 177.625 176.300 0.099 0.000 0.899 21 R CA 0.600 56.780 56.100 0.133 0.000 1.059 21 R CB 0.693 31.077 30.300 0.140 0.000 1.086 21 R HN 0.500 nan 8.270 nan 0.000 0.522 22 G N 1.730 110.590 108.800 0.100 0.000 2.314 22 G HA2 -0.287 3.674 3.960 0.001 0.000 0.292 22 G HA3 -0.287 3.674 3.960 0.001 0.000 0.292 22 G C -0.218 174.716 174.900 0.056 0.000 1.059 22 G CA 0.589 45.731 45.100 0.070 0.000 0.982 22 G HN 0.433 nan 8.290 nan 0.000 0.505 23 S N -1.596 114.139 115.700 0.058 0.000 2.656 23 S HA 0.888 5.359 4.470 0.001 0.000 0.273 23 S C -3.136 171.475 174.600 0.018 0.000 1.168 23 S CA -1.122 57.101 58.200 0.039 0.000 0.817 23 S CB 2.917 66.145 63.200 0.047 0.000 1.146 23 S HN 0.215 nan 8.310 nan 0.000 0.475 24 P HA 0.426 nan 4.420 nan 0.000 0.272 24 P C -1.005 176.259 177.300 -0.060 0.000 1.230 24 P CA -0.247 62.830 63.100 -0.038 0.000 0.788 24 P CB 0.316 31.995 31.700 -0.036 0.000 0.949 25 A N 3.332 126.051 122.820 -0.169 0.000 2.294 25 A HA 0.466 4.787 4.320 0.001 0.000 0.316 25 A C 0.209 177.660 177.584 -0.222 0.000 1.359 25 A CA -0.609 51.224 52.037 -0.340 0.000 0.956 25 A CB -0.776 17.733 19.000 -0.819 0.000 1.155 25 A HN 0.431 nan 8.150 nan 0.000 0.544 26 I N 2.022 122.576 120.570 -0.027 0.000 2.440 26 I HA 0.186 4.357 4.170 0.001 0.000 0.294 26 I C 0.933 177.069 176.117 0.033 0.000 0.995 26 I CA -0.392 60.905 61.300 -0.006 0.000 1.306 26 I CB 0.783 38.802 38.000 0.031 0.000 1.407 26 I HN 0.801 nan 8.210 nan 0.000 0.501 27 N N 2.383 121.074 118.700 -0.014 0.000 2.747 27 N HA -0.143 4.598 4.740 0.001 0.000 0.249 27 N C -0.860 174.650 175.510 -0.001 0.000 1.107 27 N CA 0.181 53.228 53.050 -0.004 0.000 0.707 27 N CB -0.387 38.114 38.487 0.023 0.000 1.054 27 N HN 0.252 nan 8.380 nan 0.000 0.555 28 V N 0.980 120.853 119.914 -0.068 0.000 2.498 28 V HA 0.542 4.663 4.120 0.001 0.000 0.279 28 V C 0.930 176.976 176.094 -0.081 0.000 1.048 28 V CA -0.388 61.858 62.300 -0.089 0.000 0.967 28 V CB 1.543 33.222 31.823 -0.239 0.000 0.988 28 V HN 0.328 nan 8.190 nan 0.000 0.473 29 A N 5.252 128.050 122.820 -0.037 0.000 2.354 29 A HA 0.698 5.018 4.320 0.001 0.000 0.269 29 A C -0.470 177.074 177.584 -0.066 0.000 1.109 29 A CA -0.285 51.718 52.037 -0.057 0.000 0.800 29 A CB 0.654 19.677 19.000 0.039 0.000 1.045 29 A HN 0.708 nan 8.150 nan 0.000 0.489 30 V N 3.932 123.736 119.914 -0.184 0.000 2.638 30 V HA 0.420 4.540 4.120 0.001 0.000 0.306 30 V C -0.695 175.177 176.094 -0.369 0.000 1.052 30 V CA -0.607 61.595 62.300 -0.163 0.000 0.885 30 V CB 1.743 33.477 31.823 -0.149 0.000 0.999 30 V HN 0.958 nan 8.190 nan 0.000 0.424 31 H N 2.695 121.699 119.070 -0.110 0.000 2.589 31 H HA 0.658 5.215 4.556 0.001 0.000 0.351 31 H C -1.212 173.942 175.328 -0.290 0.000 1.074 31 H CA -0.436 55.472 56.048 -0.234 0.000 1.203 31 H CB 2.550 32.191 29.762 -0.202 0.000 1.558 31 H HN 0.415 nan 8.280 nan 0.000 0.522 32 V N 4.549 124.277 119.914 -0.310 0.000 2.628 32 V HA 0.412 4.533 4.120 0.001 0.000 0.306 32 V C -0.631 175.270 176.094 -0.322 0.000 1.045 32 V CA -0.621 61.598 62.300 -0.135 0.000 0.905 32 V CB 1.372 33.254 31.823 0.098 0.000 0.997 32 V HN 0.475 nan 8.190 nan 0.000 0.436 33 F N 2.170 122.191 119.950 0.118 0.000 2.620 33 F HA 0.747 5.274 4.527 0.001 0.000 0.320 33 F C 0.056 175.963 175.800 0.178 0.000 1.069 33 F CA -0.897 57.213 58.000 0.184 0.000 0.953 33 F CB 1.937 40.972 39.000 0.058 0.000 1.322 33 F HN 0.313 nan 8.300 nan 0.000 0.479 34 R N 1.385 122.121 120.500 0.393 0.000 2.670 34 R HA 0.385 4.725 4.340 0.001 0.000 0.289 34 R C -0.993 175.349 176.300 0.070 0.000 0.965 34 R CA -0.860 55.193 56.100 -0.078 0.000 0.899 34 R CB 1.673 31.795 30.300 -0.296 0.000 1.173 34 R HN 0.669 nan 8.270 nan 0.000 0.456 35 K N 2.564 122.838 120.400 -0.211 0.000 2.339 35 K HA 0.242 4.562 4.320 0.001 0.000 0.286 35 K C -0.540 175.867 176.600 -0.321 0.000 1.050 35 K CA -0.028 55.951 56.287 -0.513 0.000 0.956 35 K CB 1.168 33.159 32.500 -0.848 0.000 0.990 35 K HN 0.688 nan 8.250 nan 0.000 0.475 36 A N 3.145 125.813 122.820 -0.253 0.000 2.259 36 A HA 0.431 4.751 4.320 0.001 0.000 0.278 36 A C 1.214 178.701 177.584 -0.162 0.000 1.107 36 A CA 0.441 52.386 52.037 -0.155 0.000 0.828 36 A CB 0.454 19.401 19.000 -0.089 0.000 1.111 36 A HN 0.903 nan 8.150 nan 0.000 0.498 37 A N 0.400 123.156 122.820 -0.107 0.000 1.903 37 A HA -0.194 4.127 4.320 0.001 0.000 0.219 37 A C 1.245 178.767 177.584 -0.103 0.000 1.191 37 A CA 2.183 54.164 52.037 -0.093 0.000 0.638 37 A CB -0.851 18.113 19.000 -0.060 0.000 0.823 37 A HN 0.910 nan 8.150 nan 0.000 0.451 38 D N -1.044 119.298 120.400 -0.098 0.000 2.663 38 D HA 0.154 4.794 4.640 0.001 0.000 0.243 38 D C -0.269 175.947 176.300 -0.139 0.000 1.218 38 D CA 0.388 54.329 54.000 -0.098 0.000 0.846 38 D CB -0.935 39.823 40.800 -0.071 0.000 1.014 38 D HN 0.386 nan 8.370 nan 0.000 0.476 39 D N -0.563 119.723 120.400 -0.189 0.000 2.792 39 D HA -0.181 4.459 4.640 0.001 0.000 0.231 39 D C -0.560 175.538 176.300 -0.337 0.000 1.160 39 D CA 1.670 55.513 54.000 -0.261 0.000 0.697 39 D CB -0.938 39.742 40.800 -0.200 0.000 1.070 39 D HN 0.625 nan 8.370 nan 0.000 0.426 40 T N -4.363 109.988 114.554 -0.339 0.000 2.906 40 T HA 0.608 4.958 4.350 0.001 0.000 0.295 40 T C -0.415 174.065 174.700 -0.367 0.000 1.075 40 T CA -0.991 60.908 62.100 -0.335 0.000 1.005 40 T CB 0.926 69.715 68.868 -0.132 0.000 1.136 40 T HN 0.180 nan 8.240 nan 0.000 0.498 41 W N 1.493 122.751 121.300 -0.070 0.000 2.437 41 W HA 0.444 5.104 4.660 0.001 0.000 0.312 41 W C 0.624 177.193 176.519 0.082 0.000 1.242 41 W CA -0.551 56.767 57.345 -0.044 0.000 1.340 41 W CB 0.423 29.757 29.460 -0.209 0.000 1.327 41 W HN 0.604 nan 8.180 nan 0.000 0.476 42 E N 4.559 124.994 120.200 0.393 0.000 2.231 42 E HA 0.245 4.595 4.350 0.001 0.000 0.277 42 E C -2.149 174.748 176.600 0.495 0.000 0.999 42 E CA -2.119 54.495 56.400 0.357 0.000 0.827 42 E CB 1.084 30.917 29.700 0.221 0.000 1.101 42 E HN -0.053 nan 8.360 nan 0.000 0.393 43 P HA -0.073 nan 4.420 nan 0.000 0.264 43 P C -0.777 176.613 177.300 0.151 0.000 1.193 43 P CA 0.550 63.753 63.100 0.171 0.000 0.763 43 P CB 0.271 32.034 31.700 0.105 0.000 0.810 44 F N 3.513 123.403 119.950 -0.099 0.000 2.557 44 F HA 0.569 5.096 4.527 0.001 0.000 0.278 44 F C 0.269 176.038 175.800 -0.053 0.000 1.051 44 F CA 0.501 58.503 58.000 0.003 0.000 1.357 44 F CB 0.522 39.600 39.000 0.131 0.000 1.104 44 F HN 0.382 nan 8.300 nan 0.000 0.654 45 A N -0.379 122.394 122.820 -0.078 0.000 2.566 45 A HA 0.657 4.977 4.320 0.001 0.000 0.290 45 A C -1.155 176.318 177.584 -0.185 0.000 1.071 45 A CA 0.029 51.961 52.037 -0.174 0.000 0.658 45 A CB 0.546 19.467 19.000 -0.132 0.000 1.285 45 A HN 0.508 nan 8.150 nan 0.000 0.427 46 S N -0.966 114.606 115.700 -0.212 0.000 2.587 46 S HA 0.965 5.435 4.470 0.001 0.000 0.269 46 S C -0.243 174.199 174.600 -0.263 0.000 1.154 46 S CA 0.031 58.038 58.200 -0.322 0.000 0.824 46 S CB 1.087 63.995 63.200 -0.487 0.000 1.118 46 S HN 2.714 nan 8.310 nan 0.000 0.462 47 G N 0.367 108.983 108.800 -0.307 0.000 2.428 47 G HA2 0.583 4.544 3.960 0.001 0.000 0.304 47 G HA3 0.583 4.544 3.960 0.001 0.000 0.304 47 G C -2.391 172.392 174.900 -0.196 0.000 1.303 47 G CA -0.925 44.049 45.100 -0.209 0.000 0.825 47 G HN 0.737 nan 8.290 nan 0.000 0.484 48 K N 0.507 120.826 120.400 -0.136 0.000 2.427 48 K HA 0.603 4.924 4.320 0.001 0.000 0.252 48 K C 0.037 176.574 176.600 -0.104 0.000 0.931 48 K CA -0.669 55.552 56.287 -0.110 0.000 0.793 48 K CB 2.135 34.590 32.500 -0.077 0.000 1.211 48 K HN 0.808 nan 8.250 nan 0.000 0.426 49 T N -0.754 113.732 114.554 -0.113 0.000 2.900 49 T HA 0.110 4.461 4.350 0.001 0.000 0.307 49 T C 0.805 175.455 174.700 -0.083 0.000 1.065 49 T CA -0.692 61.336 62.100 -0.119 0.000 1.105 49 T CB 0.901 69.683 68.868 -0.143 0.000 0.979 49 T HN 0.567 nan 8.240 nan 0.000 0.544 50 S N 1.418 117.073 115.700 -0.075 0.000 2.607 50 S HA 0.241 4.712 4.470 0.001 0.000 0.272 50 S C 1.217 175.798 174.600 -0.032 0.000 1.166 50 S CA -0.886 57.291 58.200 -0.038 0.000 1.021 50 S CB 0.331 63.524 63.200 -0.012 0.000 1.113 50 S HN 0.747 nan 8.310 nan 0.000 0.531 51 E N 0.960 121.152 120.200 -0.014 0.000 2.209 51 E HA -0.109 4.242 4.350 0.001 0.000 0.196 51 E C 1.827 178.420 176.600 -0.010 0.000 0.993 51 E CA 1.565 57.960 56.400 -0.008 0.000 0.819 51 E CB -0.442 29.258 29.700 -0.000 0.000 0.745 51 E HN 0.762 nan 8.360 nan 0.000 0.477 52 S N -0.962 114.731 115.700 -0.011 0.000 2.634 52 S HA 0.314 4.784 4.470 0.001 0.000 0.221 52 S C 1.382 175.959 174.600 -0.038 0.000 0.952 52 S CA 0.338 58.531 58.200 -0.012 0.000 0.930 52 S CB 0.462 63.667 63.200 0.008 0.000 0.780 52 S HN 0.292 nan 8.310 nan 0.000 0.498 53 G N 0.512 109.275 108.800 -0.061 0.000 2.148 53 G HA2 -0.242 3.719 3.960 0.001 0.000 0.254 53 G HA3 -0.242 3.719 3.960 0.001 0.000 0.254 53 G C -0.275 174.545 174.900 -0.133 0.000 0.981 53 G CA 0.301 45.340 45.100 -0.102 0.000 0.670 53 G HN 0.623 nan 8.290 nan 0.000 0.528 54 E N -1.129 118.983 120.200 -0.146 0.000 2.235 54 E HA 0.746 5.096 4.350 0.001 0.000 0.265 54 E C -0.948 175.456 176.600 -0.327 0.000 0.940 54 E CA -1.105 55.136 56.400 -0.264 0.000 0.819 54 E CB 2.200 31.698 29.700 -0.335 0.000 1.206 54 E HN 0.195 nan 8.360 nan 0.000 0.409 55 L N 2.353 123.319 121.223 -0.428 0.000 2.446 55 L HA 0.374 4.715 4.340 0.001 0.000 0.268 55 L C -1.711 174.926 176.870 -0.388 0.000 0.975 55 L CA -0.224 54.424 54.840 -0.321 0.000 0.848 55 L CB 0.847 42.783 42.059 -0.206 0.000 1.225 55 L HN 0.592 nan 8.230 nan 0.000 0.410 56 H N 2.640 121.671 119.070 -0.065 0.000 2.737 56 H HA 0.785 5.341 4.556 0.001 0.000 0.358 56 H C 0.776 176.063 175.328 -0.069 0.000 1.187 56 H CA -0.373 55.637 56.048 -0.063 0.000 1.221 56 H CB 1.806 31.538 29.762 -0.051 0.000 1.799 56 H HN 0.749 nan 8.280 nan 0.000 0.568 57 G N 0.239 109.084 108.800 0.074 0.000 2.137 57 G HA2 -0.257 3.703 3.960 0.001 0.000 0.237 57 G HA3 -0.257 3.703 3.960 0.001 0.000 0.237 57 G C 0.610 175.483 174.900 -0.046 0.000 1.002 57 G CA 0.485 45.587 45.100 0.004 0.000 0.702 57 G HN 0.520 nan 8.290 nan 0.000 0.515 58 L N -1.010 120.173 121.223 -0.066 0.000 2.209 58 L HA 0.306 4.646 4.340 0.001 0.000 0.207 58 L C 1.589 178.392 176.870 -0.112 0.000 1.094 58 L CA 1.674 56.458 54.840 -0.093 0.000 0.790 58 L CB 0.221 42.230 42.059 -0.084 0.000 0.932 58 L HN 0.448 nan 8.230 nan 0.000 0.447 59 T N -2.065 112.429 114.554 -0.100 0.000 2.665 59 T HA 0.402 4.752 4.350 0.001 0.000 0.303 59 T C -0.900 173.781 174.700 -0.031 0.000 1.334 59 T CA -0.206 61.846 62.100 -0.080 0.000 1.011 59 T CB 1.542 70.412 68.868 0.004 0.000 1.573 59 T HN 0.118 nan 8.240 nan 0.000 0.492 60 T N -0.856 113.719 114.554 0.036 0.000 2.940 60 T HA 0.546 4.897 4.350 0.001 0.000 0.288 60 T C 0.892 175.676 174.700 0.139 0.000 1.045 60 T CA -0.686 61.450 62.100 0.059 0.000 1.018 60 T CB 1.688 70.585 68.868 0.048 0.000 1.151 60 T HN 0.600 nan 8.240 nan 0.000 0.529 61 E N 0.029 120.307 120.200 0.131 0.000 2.150 61 E HA -0.152 4.198 4.350 0.001 0.000 0.193 61 E C 1.602 178.312 176.600 0.183 0.000 0.985 61 E CA 0.956 57.466 56.400 0.184 0.000 0.814 61 E CB 0.109 29.887 29.700 0.129 0.000 0.752 61 E HN 0.618 nan 8.360 nan 0.000 0.466 62 E N 0.353 120.632 120.200 0.133 0.000 2.106 62 E HA -0.194 4.156 4.350 0.001 0.000 0.192 62 E C 1.817 178.513 176.600 0.160 0.000 0.984 62 E CA 0.834 57.306 56.400 0.121 0.000 0.806 62 E CB -0.210 29.538 29.700 0.080 0.000 0.750 62 E HN 0.402 nan 8.360 nan 0.000 0.458 63 E N -0.293 120.024 120.200 0.195 0.000 2.299 63 E HA -0.080 4.271 4.350 0.001 0.000 0.193 63 E C 0.035 176.916 176.600 0.469 0.000 0.998 63 E CA -0.153 56.401 56.400 0.257 0.000 0.851 63 E CB 0.076 29.874 29.700 0.164 0.000 0.795 63 E HN -0.043 nan 8.360 nan 0.000 0.492 64 F N 3.062 123.167 119.950 0.258 0.000 2.626 64 F HA 0.156 4.684 4.527 0.000 0.000 0.353 64 F C 0.018 175.918 175.800 0.166 0.000 1.230 64 F CA -1.349 56.782 58.000 0.219 0.000 1.298 64 F CB -0.515 38.550 39.000 0.108 0.000 1.670 64 F HN -0.195 nan 8.300 nan 0.000 0.633 65 V N 0.734 120.758 119.914 0.183 0.000 3.336 65 V HA 0.329 4.449 4.120 0.001 0.000 0.304 65 V C 0.580 176.650 176.094 -0.040 0.000 1.073 65 V CA -1.162 61.171 62.300 0.055 0.000 1.074 65 V CB 0.681 32.562 31.823 0.096 0.000 1.161 65 V HN 0.496 nan 8.190 nan 0.000 0.460 66 E N 0.236 120.409 120.200 -0.044 0.000 2.442 66 E HA 0.462 4.812 4.350 0.001 0.000 0.262 66 E C 0.150 176.714 176.600 -0.061 0.000 1.004 66 E CA 0.809 57.174 56.400 -0.058 0.000 0.928 66 E CB 0.342 30.020 29.700 -0.036 0.000 0.937 66 E HN 1.240 nan 8.360 nan 0.000 0.446 67 G N 2.665 111.417 108.800 -0.080 0.000 2.315 67 G HA2 0.233 4.194 3.960 0.001 0.000 0.294 67 G HA3 0.233 4.194 3.960 0.001 0.000 0.294 67 G C -1.477 173.254 174.900 -0.281 0.000 1.300 67 G CA -0.939 44.012 45.100 -0.249 0.000 0.843 67 G HN 0.510 nan 8.290 nan 0.000 0.527 68 I N 0.885 121.213 120.570 -0.403 0.000 2.339 68 I HA 0.489 4.659 4.170 0.001 0.000 0.290 68 I C -0.867 175.015 176.117 -0.391 0.000 0.994 68 I CA -0.587 60.551 61.300 -0.270 0.000 1.191 68 I CB 1.210 39.122 38.000 -0.148 0.000 1.343 68 I HN 0.415 nan 8.210 nan 0.000 0.458 69 Y N 4.994 125.074 120.300 -0.367 0.000 2.549 69 Y HA 0.542 5.093 4.550 0.000 0.000 0.339 69 Y C -0.049 175.673 175.900 -0.296 0.000 1.053 69 Y CA -0.816 57.080 58.100 -0.340 0.000 1.105 69 Y CB 1.862 39.876 38.460 -0.743 0.000 1.258 69 Y HN 0.363 nan 8.280 nan 0.000 0.478 70 K N 1.382 121.744 120.400 -0.064 0.000 2.426 70 K HA 0.711 5.032 4.320 0.001 0.000 0.254 70 K C -2.159 174.464 176.600 0.038 0.000 0.936 70 K CA -0.573 55.592 56.287 -0.204 0.000 0.801 70 K CB 1.413 33.381 32.500 -0.886 0.000 1.139 70 K HN 0.508 nan 8.250 nan 0.000 0.424 71 V N 4.141 124.116 119.914 0.102 0.000 2.357 71 V HA 0.268 4.389 4.120 0.001 0.000 0.284 71 V C -0.576 175.544 176.094 0.043 0.000 1.018 71 V CA -0.659 61.707 62.300 0.111 0.000 0.841 71 V CB 1.328 33.240 31.823 0.148 0.000 0.991 71 V HN 0.833 nan 8.190 nan 0.000 0.437 72 E N 5.802 126.033 120.200 0.051 0.000 2.133 72 E HA 0.540 4.890 4.350 0.001 0.000 0.274 72 E C -1.278 175.318 176.600 -0.007 0.000 0.930 72 E CA -0.600 55.781 56.400 -0.033 0.000 0.770 72 E CB 1.346 30.988 29.700 -0.096 0.000 1.104 72 E HN 0.651 nan 8.360 nan 0.000 0.403 73 I N 3.837 124.379 120.570 -0.046 0.000 2.339 73 I HA 0.098 4.269 4.170 0.001 0.000 0.290 73 I C -0.109 176.010 176.117 0.004 0.000 0.994 73 I CA -0.760 60.513 61.300 -0.046 0.000 1.191 73 I CB 1.436 39.364 38.000 -0.120 0.000 1.343 73 I HN 0.541 nan 8.210 nan 0.000 0.458 74 D N 4.835 125.257 120.400 0.035 0.000 2.600 74 D HA -0.010 4.630 4.640 0.001 0.000 0.226 74 D C 1.478 177.818 176.300 0.067 0.000 1.119 74 D CA -0.017 54.033 54.000 0.082 0.000 1.051 74 D CB 0.447 41.309 40.800 0.102 0.000 1.106 74 D HN 0.655 nan 8.370 nan 0.000 0.491 75 T N -0.493 114.104 114.554 0.072 0.000 2.951 75 T HA -0.148 4.202 4.350 0.001 0.000 0.268 75 T C 1.779 176.620 174.700 0.236 0.000 1.073 75 T CA 0.710 62.869 62.100 0.099 0.000 1.134 75 T CB 0.005 68.964 68.868 0.152 0.000 0.884 75 T HN 0.288 nan 8.240 nan 0.000 0.479 76 K N 1.136 121.670 120.400 0.223 0.000 2.026 76 K HA -0.064 4.256 4.320 0.001 0.000 0.208 76 K C 2.528 179.239 176.600 0.184 0.000 1.048 76 K CA 1.452 57.878 56.287 0.232 0.000 0.929 76 K CB -0.362 32.221 32.500 0.137 0.000 0.713 76 K HN 0.291 nan 8.250 nan 0.000 0.439 77 S N -0.009 115.769 115.700 0.129 0.000 2.399 77 S HA -0.154 4.316 4.470 0.001 0.000 0.231 77 S C 1.500 176.139 174.600 0.066 0.000 1.022 77 S CA 1.101 59.355 58.200 0.089 0.000 0.983 77 S CB -0.437 62.809 63.200 0.076 0.000 0.803 77 S HN 0.431 nan 8.310 nan 0.000 0.480 78 Y N 0.869 121.124 120.300 -0.075 0.000 2.070 78 Y HA -0.245 4.306 4.550 0.001 0.000 0.280 78 Y C 1.863 177.633 175.900 -0.217 0.000 1.148 78 Y CA 1.650 59.615 58.100 -0.225 0.000 1.125 78 Y CB -0.643 37.569 38.460 -0.413 0.000 0.975 78 Y HN 0.309 nan 8.280 nan 0.000 0.492 79 W N 0.634 121.935 121.300 0.002 0.000 2.388 79 W HA -0.103 4.557 4.660 0.001 0.000 0.294 79 W C 2.463 178.934 176.519 -0.080 0.000 1.212 79 W CA 1.167 58.472 57.345 -0.066 0.000 1.271 79 W CB -0.176 29.328 29.460 0.074 0.000 1.126 79 W HN -0.072 nan 8.180 nan 0.000 0.535 80 K N 0.102 120.616 120.400 0.190 0.000 2.097 80 K HA -0.130 4.191 4.320 0.001 0.000 0.206 80 K C 2.143 178.762 176.600 0.032 0.000 1.049 80 K CA 1.383 57.732 56.287 0.103 0.000 0.933 80 K CB -0.450 32.099 32.500 0.082 0.000 0.717 80 K HN 0.093 nan 8.250 nan 0.000 0.442 81 A N 0.295 123.097 122.820 -0.031 0.000 2.168 81 A HA -0.053 4.268 4.320 0.001 0.000 0.215 81 A C 1.460 178.993 177.584 -0.084 0.000 1.152 81 A CA 1.014 53.012 52.037 -0.065 0.000 0.716 81 A CB 0.000 18.936 19.000 -0.107 0.000 0.794 81 A HN 0.100 nan 8.150 nan 0.000 0.465 82 L N -1.621 119.555 121.223 -0.079 0.000 2.693 82 L HA 0.338 4.678 4.340 0.001 0.000 0.235 82 L C 1.512 178.406 176.870 0.039 0.000 1.127 82 L CA 0.870 55.685 54.840 -0.042 0.000 0.914 82 L CB -0.077 41.973 42.059 -0.014 0.000 1.193 82 L HN 0.536 nan 8.230 nan 0.000 0.502 83 G N 0.119 108.948 108.800 0.048 0.000 2.136 83 G HA2 -0.259 3.701 3.960 0.001 0.000 0.242 83 G HA3 -0.259 3.701 3.960 0.001 0.000 0.242 83 G C 0.257 175.203 174.900 0.076 0.000 0.989 83 G CA 0.135 45.268 45.100 0.055 0.000 0.682 83 G HN 0.272 nan 8.290 nan 0.000 0.522 84 I N 0.799 121.440 120.570 0.119 0.000 2.460 84 I HA 0.531 4.701 4.170 0.001 0.000 0.298 84 I C 0.535 176.714 176.117 0.103 0.000 0.989 84 I CA -0.764 60.596 61.300 0.101 0.000 1.173 84 I CB 2.084 40.142 38.000 0.096 0.000 1.338 84 I HN 0.109 nan 8.210 nan 0.000 0.456 85 S N 7.680 123.418 115.700 0.064 0.000 2.404 85 S HA 0.479 4.950 4.470 0.001 0.000 0.309 85 S C -2.118 172.482 174.600 0.000 0.000 1.076 85 S CA -1.303 56.929 58.200 0.052 0.000 1.095 85 S CB 0.322 63.551 63.200 0.048 0.000 0.972 85 S HN 0.378 nan 8.310 nan 0.000 0.484 86 P HA 0.281 nan 4.420 nan 0.000 0.281 86 P C 0.419 177.551 177.300 -0.279 0.000 1.281 86 P CA -0.703 62.279 63.100 -0.197 0.000 0.811 86 P CB 0.624 32.296 31.700 -0.047 0.000 1.154 87 F N 0.293 119.789 119.950 -0.757 0.000 2.179 87 F HA 0.034 4.561 4.527 0.001 0.000 0.292 87 F C 1.020 176.538 175.800 -0.470 0.000 1.089 87 F CA 0.935 58.475 58.000 -0.768 0.000 1.295 87 F CB -0.758 37.566 39.000 -1.127 0.000 1.041 87 F HN 0.278 nan 8.300 nan 0.000 0.487 88 H N 0.498 119.529 119.070 -0.065 0.000 2.615 88 H HA 0.141 4.697 4.556 0.001 0.000 0.363 88 H C 1.301 176.531 175.328 -0.163 0.000 1.148 88 H CA 0.026 55.995 56.048 -0.132 0.000 1.401 88 H CB 0.532 30.383 29.762 0.148 0.000 1.461 88 H HN 0.068 nan 8.280 nan 0.000 0.588 89 E N 1.087 121.190 120.200 -0.161 0.000 2.152 89 E HA -0.049 4.301 4.350 0.001 0.000 0.192 89 E C -0.062 176.466 176.600 -0.120 0.000 0.983 89 E CA 1.109 57.380 56.400 -0.215 0.000 0.818 89 E CB 0.090 29.556 29.700 -0.389 0.000 0.758 89 E HN 0.798 nan 8.360 nan 0.000 0.467 90 H N -3.022 116.084 119.070 0.059 0.000 2.849 90 H HA 0.651 5.208 4.556 0.001 0.000 0.271 90 H C -1.402 173.857 175.328 -0.114 0.000 1.461 90 H CA -0.716 55.324 56.048 -0.013 0.000 1.146 90 H CB 0.688 30.435 29.762 -0.025 0.000 1.834 90 H HN -0.014 nan 8.280 nan 0.000 0.555 91 A N 0.471 123.271 122.820 -0.033 0.000 2.355 91 A HA 0.721 5.042 4.320 0.001 0.000 0.317 91 A C -1.252 176.278 177.584 -0.090 0.000 1.094 91 A CA -0.819 50.972 52.037 -0.410 0.000 0.764 91 A CB 1.089 19.545 19.000 -0.907 0.000 1.230 91 A HN 0.625 nan 8.150 nan 0.000 0.448 92 E N 0.655 120.870 120.200 0.025 0.000 2.266 92 E HA 0.625 4.976 4.350 0.001 0.000 0.268 92 E C -1.156 175.486 176.600 0.070 0.000 0.879 92 E CA -0.834 55.581 56.400 0.025 0.000 0.762 92 E CB 1.962 31.690 29.700 0.046 0.000 1.199 92 E HN 0.246 nan 8.360 nan 0.000 0.422 93 V N 2.319 122.283 119.914 0.083 0.000 2.444 93 V HA 0.459 4.579 4.120 0.001 0.000 0.294 93 V C -0.853 175.389 176.094 0.248 0.000 1.022 93 V CA -0.845 61.552 62.300 0.161 0.000 0.850 93 V CB 1.786 33.691 31.823 0.137 0.000 0.992 93 V HN 0.549 nan 8.190 nan 0.000 0.426 94 V N 6.844 126.911 119.914 0.256 0.000 2.448 94 V HA 0.739 4.859 4.120 0.001 0.000 0.295 94 V C -0.586 175.720 176.094 0.354 0.000 1.025 94 V CA -0.456 61.984 62.300 0.233 0.000 0.859 94 V CB 1.290 33.211 31.823 0.163 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.431 95 F N 1.237 121.253 119.950 0.110 0.000 2.713 95 F HA 0.710 5.237 4.527 0.001 0.000 0.311 95 F C -0.473 175.379 175.800 0.086 0.000 1.141 95 F CA -1.006 57.043 58.000 0.082 0.000 0.939 95 F CB 1.298 40.321 39.000 0.038 0.000 1.325 95 F HN 0.201 nan 8.300 nan 0.000 0.453 96 T N 1.888 116.541 114.554 0.165 0.000 2.806 96 T HA 0.749 5.099 4.350 0.001 0.000 0.290 96 T C -0.280 174.489 174.700 0.116 0.000 0.966 96 T CA 0.036 62.170 62.100 0.058 0.000 1.060 96 T CB 0.976 69.891 68.868 0.078 0.000 0.927 96 T HN 0.940 nan 8.240 nan 0.000 0.485 97 A N 3.293 126.103 122.820 -0.016 0.000 2.413 97 A HA 0.683 5.004 4.320 0.001 0.000 0.307 97 A C 0.437 177.980 177.584 -0.069 0.000 1.087 97 A CA -0.897 51.083 52.037 -0.095 0.000 0.750 97 A CB 0.614 19.278 19.000 -0.560 0.000 1.296 97 A HN 0.823 nan 8.150 nan 0.000 0.423 98 N N 0.849 119.589 118.700 0.067 0.000 2.710 98 N HA -0.183 4.558 4.740 0.001 0.000 0.249 98 N C 0.228 175.758 175.510 0.033 0.000 1.059 98 N CA 1.284 54.368 53.050 0.057 0.000 0.720 98 N CB -0.581 37.852 38.487 -0.090 0.000 0.983 98 N HN 0.902 nan 8.380 nan 0.000 0.544 99 D N -1.268 119.166 120.400 0.057 0.000 2.363 99 D HA -0.010 4.630 4.640 0.001 0.000 0.226 99 D C 0.265 176.586 176.300 0.036 0.000 1.020 99 D CA 0.467 54.488 54.000 0.035 0.000 0.892 99 D CB -0.028 40.792 40.800 0.033 0.000 0.900 99 D HN 0.188 nan 8.370 nan 0.000 0.531 100 S N -0.551 115.176 115.700 0.046 0.000 2.941 100 S HA 0.578 5.049 4.470 0.001 0.000 0.251 100 S C 0.455 175.074 174.600 0.032 0.000 1.029 100 S CA -0.311 57.910 58.200 0.035 0.000 1.062 100 S CB 1.208 64.430 63.200 0.037 0.000 0.977 100 S HN 0.704 nan 8.310 nan 0.000 0.552 101 G N 2.181 111.002 108.800 0.034 0.000 2.515 101 G HA2 0.066 4.027 3.960 0.001 0.000 0.686 101 G HA3 0.066 4.027 3.960 0.001 0.000 0.686 101 G C -3.630 171.298 174.900 0.047 0.000 1.274 101 G CA -1.280 43.839 45.100 0.033 0.000 0.874 101 G HN 0.043 nan 8.290 nan 0.000 0.631 102 P HA 0.467 nan 4.420 nan 0.000 0.268 102 P C -0.083 177.257 177.300 0.066 0.000 1.205 102 P CA 0.007 63.156 63.100 0.081 0.000 0.771 102 P CB 0.666 32.417 31.700 0.085 0.000 0.858 103 R N 1.939 122.497 120.500 0.096 0.000 2.817 103 R HA 0.496 4.837 4.340 0.001 0.000 0.268 103 R C -0.284 175.953 176.300 -0.105 0.000 1.027 103 R CA -1.035 55.004 56.100 -0.102 0.000 0.928 103 R CB 1.700 31.782 30.300 -0.364 0.000 1.228 103 R HN 0.409 nan 8.270 nan 0.000 0.469 104 R N 0.504 120.866 120.500 -0.230 0.000 2.407 104 R HA 0.450 4.790 4.340 0.001 0.000 0.303 104 R C -1.000 175.127 176.300 -0.289 0.000 0.981 104 R CA -0.309 55.735 56.100 -0.093 0.000 0.905 104 R CB 1.043 31.316 30.300 -0.046 0.000 1.099 104 R HN 0.425 nan 8.270 nan 0.000 0.459 105 Y N 0.315 120.650 120.300 0.058 0.000 2.376 105 Y HA 0.330 4.880 4.550 0.000 0.000 0.340 105 Y C -0.018 175.848 175.900 -0.056 0.000 0.965 105 Y CA -0.595 57.502 58.100 -0.006 0.000 1.078 105 Y CB 2.650 41.121 38.460 0.017 0.000 1.193 105 Y HN 0.424 nan 8.280 nan 0.000 0.452 106 T N 5.100 119.680 114.554 0.042 0.000 2.792 106 T HA 0.510 4.861 4.350 0.001 0.000 0.280 106 T C -0.716 173.965 174.700 -0.031 0.000 0.990 106 T CA -0.535 61.565 62.100 -0.000 0.000 0.960 106 T CB 0.581 69.440 68.868 -0.016 0.000 0.939 106 T HN 0.240 nan 8.240 nan 0.000 0.439 107 I N 3.300 123.837 120.570 -0.055 0.000 2.328 107 I HA 0.556 4.727 4.170 0.001 0.000 0.287 107 I C 0.388 176.468 176.117 -0.062 0.000 1.012 107 I CA -0.969 60.283 61.300 -0.080 0.000 1.195 107 I CB 0.571 38.515 38.000 -0.093 0.000 1.350 107 I HN 0.672 nan 8.210 nan 0.000 0.464 108 A N 5.513 128.305 122.820 -0.045 0.000 2.325 108 A HA 0.940 5.261 4.320 0.001 0.000 0.333 108 A C -0.331 177.240 177.584 -0.022 0.000 1.155 108 A CA -0.483 51.531 52.037 -0.039 0.000 0.814 108 A CB 1.415 20.400 19.000 -0.025 0.000 1.206 108 A HN 0.799 nan 8.150 nan 0.000 0.482 109 A N 1.148 123.950 122.820 -0.031 0.000 2.393 109 A HA 0.672 4.992 4.320 0.001 0.000 0.306 109 A C -1.334 176.254 177.584 0.007 0.000 1.050 109 A CA -0.430 51.605 52.037 -0.003 0.000 0.724 109 A CB 1.238 20.203 19.000 -0.058 0.000 1.248 109 A HN 1.579 nan 8.150 nan 0.000 0.424 110 L N 3.084 124.348 121.223 0.067 0.000 2.305 110 L HA 0.712 5.052 4.340 0.001 0.000 0.284 110 L C -1.269 175.698 176.870 0.161 0.000 1.013 110 L CA -0.222 54.669 54.840 0.085 0.000 0.819 110 L CB 0.862 42.971 42.059 0.084 0.000 1.227 110 L HN 0.618 nan 8.230 nan 0.000 0.417 111 L N 4.146 125.483 121.223 0.189 0.000 2.334 111 L HA 0.742 5.082 4.340 0.001 0.000 0.276 111 L C -0.123 177.083 176.870 0.559 0.000 1.014 111 L CA -0.485 54.579 54.840 0.373 0.000 0.815 111 L CB 1.906 44.167 42.059 0.336 0.000 1.268 111 L HN 0.615 nan 8.230 nan 0.000 0.428 112 S N 1.123 117.113 115.700 0.484 0.000 2.595 112 S HA 0.444 4.915 4.470 0.001 0.000 0.281 112 S C -2.149 172.407 174.600 -0.073 0.000 1.117 112 S CA -0.895 57.427 58.200 0.203 0.000 0.873 112 S CB 2.466 65.744 63.200 0.130 0.000 1.108 112 S HN 0.365 nan 8.310 nan 0.000 0.477 113 P HA -0.014 nan 4.420 nan 0.000 0.218 113 P C 0.085 177.289 177.300 -0.160 0.000 1.149 113 P CA 1.258 63.988 63.100 -0.618 0.000 0.817 113 P CB 0.075 31.462 31.700 -0.522 0.000 0.785 114 Y N -1.855 118.402 120.300 -0.072 0.000 2.584 114 Y HA 0.431 4.982 4.550 0.001 0.000 0.254 114 Y C 0.709 176.672 175.900 0.106 0.000 1.177 114 Y CA -0.076 58.017 58.100 -0.012 0.000 1.216 114 Y CB 0.614 38.982 38.460 -0.152 0.000 1.172 114 Y HN -0.167 nan 8.280 nan 0.000 0.529 115 S N -0.009 115.860 115.700 0.282 0.000 2.550 115 S HA 0.669 5.139 4.470 0.001 0.000 0.270 115 S C -1.869 172.866 174.600 0.225 0.000 1.145 115 S CA -0.472 57.855 58.200 0.212 0.000 0.852 115 S CB 0.996 64.256 63.200 0.099 0.000 1.119 115 S HN 0.173 nan 8.310 nan 0.000 0.465 116 Y N 0.047 120.378 120.300 0.051 0.000 2.552 116 Y HA 0.810 5.360 4.550 0.001 0.000 0.337 116 Y C -0.807 175.098 175.900 0.009 0.000 1.094 116 Y CA -0.801 57.308 58.100 0.015 0.000 1.028 116 Y CB 1.108 39.549 38.460 -0.032 0.000 1.321 116 Y HN 0.605 nan 8.280 nan 0.000 0.456 117 S N 2.021 117.862 115.700 0.235 0.000 2.526 117 S HA 0.788 5.258 4.470 0.001 0.000 0.293 117 S C -1.318 173.398 174.600 0.194 0.000 1.092 117 S CA -0.159 58.118 58.200 0.128 0.000 0.980 117 S CB 1.965 65.209 63.200 0.074 0.000 1.048 117 S HN 1.125 nan 8.310 nan 0.000 0.483 118 T N 1.788 116.430 114.554 0.148 0.000 2.900 118 T HA 0.692 5.042 4.350 0.001 0.000 0.295 118 T C -1.021 173.711 174.700 0.054 0.000 1.044 118 T CA -0.280 61.888 62.100 0.112 0.000 0.995 118 T CB 1.842 70.799 68.868 0.148 0.000 1.072 118 T HN 0.755 nan 8.240 nan 0.000 0.473 119 T N 1.661 116.228 114.554 0.022 0.000 2.896 119 T HA 0.802 5.152 4.350 0.001 0.000 0.297 119 T C -1.467 173.221 174.700 -0.021 0.000 1.108 119 T CA -0.288 61.815 62.100 0.005 0.000 1.004 119 T CB 1.335 70.207 68.868 0.007 0.000 1.159 119 T HN 0.989 nan 8.240 nan 0.000 0.499 120 A N 2.211 125.014 122.820 -0.028 0.000 2.401 120 A HA 0.818 5.138 4.320 0.001 0.000 0.310 120 A C -1.239 176.328 177.584 -0.030 0.000 1.075 120 A CA -0.581 51.426 52.037 -0.050 0.000 0.746 120 A CB 1.700 20.654 19.000 -0.078 0.000 1.277 120 A HN 0.741 nan 8.150 nan 0.000 0.425 121 V N 2.055 121.950 119.914 -0.032 0.000 2.444 121 V HA 0.503 4.624 4.120 0.001 0.000 0.294 121 V C -0.593 175.458 176.094 -0.071 0.000 1.022 121 V CA -0.511 61.765 62.300 -0.039 0.000 0.850 121 V CB 1.351 33.153 31.823 -0.034 0.000 0.992 121 V HN 0.645 nan 8.190 nan 0.000 0.426 122 V N 3.964 123.815 119.914 -0.104 0.000 2.448 122 V HA 0.595 4.716 4.120 0.001 0.000 0.295 122 V C 0.134 176.119 176.094 -0.183 0.000 1.025 122 V CA -0.156 62.006 62.300 -0.230 0.000 0.859 122 V CB 2.141 33.842 31.823 -0.204 0.000 0.988 122 V HN 0.936 nan 8.190 nan 0.000 0.431 123 T N 3.542 117.976 114.554 -0.199 0.000 2.887 123 T HA 0.357 4.708 4.350 0.001 0.000 0.288 123 T C -0.333 174.291 174.700 -0.126 0.000 1.021 123 T CA -0.544 61.482 62.100 -0.124 0.000 1.000 123 T CB 1.506 70.319 68.868 -0.091 0.000 1.034 123 T HN 0.707 nan 8.240 nan 0.000 0.467 124 N N 3.525 122.178 118.700 -0.078 0.000 2.414 124 N HA 0.357 5.097 4.740 0.001 0.000 0.256 124 N C -1.916 173.571 175.510 -0.038 0.000 1.029 124 N CA -1.589 51.426 53.050 -0.058 0.000 0.948 124 N CB 0.601 39.065 38.487 -0.039 0.000 1.102 124 N HN 0.251 nan 8.380 nan 0.000 0.496 125 P HA 0.086 nan 4.420 nan 0.000 0.278 125 P C -1.000 176.297 177.300 -0.005 0.000 1.268 125 P CA 0.038 63.133 63.100 -0.010 0.000 0.813 125 P CB 0.322 32.027 31.700 0.008 0.000 1.180 126 K N -1.936 118.464 120.400 0.000 0.000 8.506 126 K HA 0.064 4.385 4.320 0.001 0.000 1.002 126 K C -1.636 174.963 176.600 -0.001 0.000 1.135 126 K CA -0.423 55.864 56.287 0.001 0.000 0.829 126 K CB -0.529 31.971 32.500 -0.001 0.000 1.229 126 K HN 0.564 nan 8.250 nan 0.000 0.492 127 E N 0.000 120.200 120.200 0.000 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 127 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440