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 1eta_1_2 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 0.000 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 P HA 0.289 nan 4.420 nan 0.000 0.212 2 P C 0.544 177.840 177.300 -0.007 0.000 1.180 2 P CA 1.231 64.323 63.100 -0.013 0.000 0.770 2 P CB 0.099 31.789 31.700 -0.016 0.000 0.568 3 T N -4.909 109.641 114.554 -0.007 0.000 2.612 3 T HA 0.446 4.796 4.350 0.000 0.000 0.224 3 T C -0.182 174.518 174.700 0.001 0.000 2.210 3 T CA 0.189 62.289 62.100 0.002 0.000 0.980 3 T CB -0.277 68.597 68.868 0.011 0.000 2.389 3 T HN 0.777 nan 8.240 nan 0.000 0.358 4 G N 0.298 109.105 108.800 0.011 0.000 2.541 4 G HA2 0.050 4.010 3.960 0.000 0.000 0.208 4 G HA3 0.050 4.010 3.960 0.000 0.000 0.208 4 G C -0.526 174.387 174.900 0.021 0.000 1.191 4 G CA 0.198 45.305 45.100 0.012 0.000 1.217 4 G HN 1.362 nan 8.290 nan 0.000 0.566 5 T N 2.338 116.898 114.554 0.011 0.000 3.316 5 T HA 0.586 4.936 4.350 0.000 0.000 0.341 5 T C 0.761 175.448 174.700 -0.021 0.000 1.397 5 T CA 1.299 63.408 62.100 0.015 0.000 1.085 5 T CB 0.096 68.972 68.868 0.014 0.000 1.160 5 T HN 2.391 nan 8.240 nan 0.000 0.694 6 G N 2.396 111.189 108.800 -0.012 0.000 3.265 6 G HA2 -0.113 3.847 3.960 0.000 0.000 0.488 6 G HA3 -0.113 3.847 3.960 0.000 0.000 0.488 6 G C -0.220 174.615 174.900 -0.107 0.000 0.742 6 G CA -0.015 45.044 45.100 -0.069 0.000 0.841 6 G HN 0.847 nan 8.290 nan 0.000 0.457 7 E N 0.546 120.695 120.200 -0.086 0.000 2.333 7 E HA 0.200 4.550 4.350 0.000 0.000 0.185 7 E C 0.187 176.756 176.600 -0.051 0.000 1.217 7 E CA 0.500 56.849 56.400 -0.085 0.000 0.426 7 E CB -1.100 28.549 29.700 -0.085 0.000 0.743 7 E HN 1.712 nan 8.360 nan 0.000 0.452 8 S N 0.383 116.058 115.700 -0.040 0.000 4.247 8 S HA -0.054 4.417 4.470 0.000 0.000 0.126 8 S C 0.179 174.770 174.600 -0.015 0.000 1.057 8 S CA 0.385 58.571 58.200 -0.024 0.000 0.853 8 S CB -0.551 62.635 63.200 -0.023 0.000 0.608 8 S HN 0.362 nan 8.310 nan 0.000 0.810 9 K N 0.581 120.976 120.400 -0.008 0.000 2.374 9 K HA 0.517 4.837 4.320 0.000 0.000 0.202 9 K C 0.350 176.953 176.600 0.005 0.000 1.040 9 K CA 0.562 56.851 56.287 0.004 0.000 1.085 9 K CB 0.178 32.692 32.500 0.024 0.000 0.873 9 K HN 0.549 nan 8.250 nan 0.000 0.539 10 C N 1.686 120.984 119.300 -0.004 0.000 4.300 10 C HA -0.072 4.388 4.460 0.000 0.000 0.304 10 C C -1.427 173.569 174.990 0.010 0.000 1.367 10 C CA 0.261 59.280 59.018 0.002 0.000 2.032 10 C CB -1.207 26.534 27.740 0.002 0.000 1.285 10 C HN 0.476 nan 8.230 nan 0.000 0.737 11 P HA 0.156 nan 4.420 nan 0.000 0.231 11 P C 0.184 177.484 177.300 -0.001 0.000 1.168 11 P CA 0.939 64.073 63.100 0.056 0.000 0.779 11 P CB 0.427 32.199 31.700 0.120 0.000 0.844 12 L N -0.117 121.021 121.223 -0.140 0.000 2.476 12 L HA 0.605 4.945 4.340 0.000 0.000 0.269 12 L C -1.099 175.715 176.870 -0.093 0.000 0.965 12 L CA -0.657 54.082 54.840 -0.169 0.000 0.845 12 L CB 2.158 43.924 42.059 -0.489 0.000 1.259 12 L HN -0.229 nan 8.230 nan 0.000 0.403 13 M N 5.087 124.658 119.600 -0.049 0.000 2.446 13 M HA 0.642 5.122 4.480 0.000 0.000 0.294 13 M C -1.933 174.310 176.300 -0.094 0.000 1.158 13 M CA -0.597 54.666 55.300 -0.061 0.000 0.899 13 M CB 2.317 34.940 32.600 0.039 0.000 1.687 13 M HN 0.362 nan 8.290 nan 0.000 0.455 14 V N 3.784 123.603 119.914 -0.158 0.000 2.604 14 V HA 0.568 4.688 4.120 0.000 0.000 0.305 14 V C -0.754 175.243 176.094 -0.161 0.000 1.043 14 V CA -0.805 61.412 62.300 -0.139 0.000 0.888 14 V CB 2.140 33.882 31.823 -0.135 0.000 0.995 14 V HN 0.851 nan 8.190 nan 0.000 0.429 15 K N 3.376 123.708 120.400 -0.114 0.000 2.426 15 K HA 0.790 5.110 4.320 0.000 0.000 0.254 15 K C -1.782 174.760 176.600 -0.098 0.000 0.936 15 K CA -0.439 55.786 56.287 -0.102 0.000 0.801 15 K CB 2.078 34.541 32.500 -0.061 0.000 1.139 15 K HN 0.472 nan 8.250 nan 0.000 0.424 16 V N 5.647 125.489 119.914 -0.121 0.000 2.531 16 V HA 0.507 4.627 4.120 0.000 0.000 0.301 16 V C -0.654 175.354 176.094 -0.142 0.000 1.034 16 V CA -0.853 61.359 62.300 -0.146 0.000 0.865 16 V CB 1.315 33.010 31.823 -0.215 0.000 0.995 16 V HN 0.698 nan 8.190 nan 0.000 0.424 17 L N 3.024 124.185 121.223 -0.105 0.000 2.341 17 L HA 0.688 5.028 4.340 0.000 0.000 0.267 17 L C -0.923 175.920 176.870 -0.045 0.000 1.009 17 L CA -0.606 54.196 54.840 -0.063 0.000 0.819 17 L CB 2.381 44.434 42.059 -0.010 0.000 1.323 17 L HN 0.572 nan 8.230 nan 0.000 0.425 18 D N 0.895 121.295 120.400 0.001 0.000 2.303 18 D HA 0.431 5.071 4.640 0.000 0.000 0.236 18 D C 0.208 176.616 176.300 0.179 0.000 1.068 18 D CA -0.374 53.696 54.000 0.117 0.000 0.830 18 D CB 2.304 43.174 40.800 0.117 0.000 1.109 18 D HN 0.595 nan 8.370 nan 0.000 0.496 19 A N 3.247 126.216 122.820 0.248 0.000 2.218 19 A HA 0.106 4.426 4.320 0.000 0.000 0.209 19 A C 1.798 179.502 177.584 0.201 0.000 1.168 19 A CA 0.267 52.419 52.037 0.193 0.000 0.804 19 A CB 0.161 19.266 19.000 0.174 0.000 0.834 19 A HN 0.468 nan 8.150 nan 0.000 0.482 20 V N -0.308 119.784 119.914 0.297 0.000 2.379 20 V HA -0.082 4.038 4.120 0.000 0.000 0.243 20 V C 2.386 178.591 176.094 0.184 0.000 1.035 20 V CA 1.702 64.151 62.300 0.249 0.000 1.035 20 V CB -0.546 31.481 31.823 0.339 0.000 0.673 20 V HN 0.498 nan 8.190 nan 0.000 0.457 21 R N -0.161 120.454 120.500 0.192 0.000 2.290 21 R HA 0.259 4.599 4.340 0.000 0.000 0.197 21 R C 1.327 177.686 176.300 0.097 0.000 0.913 21 R CA 0.646 56.824 56.100 0.130 0.000 1.040 21 R CB 0.362 30.738 30.300 0.127 0.000 0.992 21 R HN 0.561 nan 8.270 nan 0.000 0.500 22 G N 2.129 110.988 108.800 0.100 0.000 2.324 22 G HA2 -0.269 3.691 3.960 0.000 0.000 0.292 22 G HA3 -0.269 3.691 3.960 0.000 0.000 0.292 22 G C -0.179 174.754 174.900 0.055 0.000 1.079 22 G CA 0.521 45.663 45.100 0.071 0.000 1.026 22 G HN 0.436 nan 8.290 nan 0.000 0.506 23 S N -1.376 114.359 115.700 0.058 0.000 2.671 23 S HA 0.897 5.367 4.470 0.000 0.000 0.277 23 S C -3.095 171.516 174.600 0.018 0.000 1.165 23 S CA -1.365 56.858 58.200 0.039 0.000 0.822 23 S CB 3.041 66.269 63.200 0.046 0.000 1.150 23 S HN 0.213 nan 8.310 nan 0.000 0.479 24 P HA 0.352 nan 4.420 nan 0.000 0.271 24 P C -0.934 176.330 177.300 -0.059 0.000 1.218 24 P CA -0.060 63.019 63.100 -0.035 0.000 0.780 24 P CB 0.328 32.011 31.700 -0.028 0.000 0.901 25 A N 4.314 127.039 122.820 -0.158 0.000 2.279 25 A HA 0.468 4.788 4.320 0.000 0.000 0.306 25 A C 0.244 177.700 177.584 -0.213 0.000 1.300 25 A CA -0.560 51.276 52.037 -0.335 0.000 0.925 25 A CB -0.650 17.904 19.000 -0.743 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.544 26 I N 1.727 122.276 120.570 -0.036 0.000 2.498 26 I HA 0.256 4.426 4.170 0.000 0.000 0.301 26 I C 1.065 177.190 176.117 0.013 0.000 0.984 26 I CA -0.493 60.797 61.300 -0.016 0.000 1.204 26 I CB 1.187 39.194 38.000 0.011 0.000 1.362 26 I HN 0.911 nan 8.210 nan 0.000 0.471 27 N N 2.076 120.760 118.700 -0.026 0.000 2.754 27 N HA -0.146 4.594 4.740 0.000 0.000 0.248 27 N C -0.804 174.694 175.510 -0.019 0.000 1.093 27 N CA -0.210 52.828 53.050 -0.020 0.000 0.699 27 N CB -0.215 38.273 38.487 0.001 0.000 1.016 27 N HN 0.261 nan 8.380 nan 0.000 0.552 28 V N 1.145 121.014 119.914 -0.075 0.000 2.498 28 V HA 0.522 4.642 4.120 0.000 0.000 0.279 28 V C 0.904 176.937 176.094 -0.101 0.000 1.048 28 V CA -0.202 62.037 62.300 -0.101 0.000 0.967 28 V CB 1.384 33.069 31.823 -0.228 0.000 0.988 28 V HN 0.321 nan 8.190 nan 0.000 0.473 29 A N 5.313 128.091 122.820 -0.069 0.000 2.401 29 A HA 0.660 4.980 4.320 0.000 0.000 0.259 29 A C -0.390 177.123 177.584 -0.118 0.000 1.103 29 A CA -0.231 51.748 52.037 -0.096 0.000 0.789 29 A CB 0.516 19.503 19.000 -0.023 0.000 1.035 29 A HN 0.721 nan 8.150 nan 0.000 0.491 30 V N 4.192 123.969 119.914 -0.229 0.000 2.638 30 V HA 0.420 4.540 4.120 0.000 0.000 0.306 30 V C -0.685 175.164 176.094 -0.408 0.000 1.052 30 V CA -0.629 61.541 62.300 -0.217 0.000 0.885 30 V CB 1.812 33.526 31.823 -0.182 0.000 0.999 30 V HN 0.964 nan 8.190 nan 0.000 0.424 31 H N 2.588 121.554 119.070 -0.174 0.000 2.589 31 H HA 0.663 5.219 4.556 0.000 0.000 0.351 31 H C -1.200 173.847 175.328 -0.468 0.000 1.074 31 H CA -0.425 55.417 56.048 -0.344 0.000 1.203 31 H CB 2.533 32.093 29.762 -0.337 0.000 1.558 31 H HN 0.416 nan 8.280 nan 0.000 0.522 32 V N 4.431 124.091 119.914 -0.423 0.000 2.555 32 V HA 0.394 4.514 4.120 0.000 0.000 0.302 32 V C -0.625 175.225 176.094 -0.407 0.000 1.038 32 V CA -0.654 61.516 62.300 -0.216 0.000 0.887 32 V CB 1.319 33.205 31.823 0.106 0.000 0.991 32 V HN 0.465 nan 8.190 nan 0.000 0.434 33 F N 2.479 122.524 119.950 0.159 0.000 2.577 33 F HA 0.732 5.259 4.527 0.000 0.000 0.318 33 F C 0.096 175.997 175.800 0.168 0.000 1.065 33 F CA -0.788 57.325 58.000 0.188 0.000 0.929 33 F CB 2.021 41.066 39.000 0.075 0.000 1.237 33 F HN 0.323 nan 8.300 nan 0.000 0.468 34 R N 1.937 122.625 120.500 0.313 0.000 2.599 34 R HA 0.430 4.770 4.340 0.000 0.000 0.295 34 R C -0.987 175.306 176.300 -0.012 0.000 0.963 34 R CA -0.930 55.070 56.100 -0.167 0.000 0.883 34 R CB 1.635 31.636 30.300 -0.499 0.000 1.171 34 R HN 0.740 nan 8.270 nan 0.000 0.450 35 K N 2.556 122.795 120.400 -0.269 0.000 2.322 35 K HA 0.359 4.680 4.320 0.000 0.000 0.283 35 K C -1.024 175.358 176.600 -0.363 0.000 1.042 35 K CA -0.075 55.873 56.287 -0.564 0.000 0.958 35 K CB 1.168 33.197 32.500 -0.786 0.000 0.984 35 K HN 0.640 nan 8.250 nan 0.000 0.473 36 A N 3.211 125.842 122.820 -0.316 0.000 2.313 36 A HA 0.635 4.955 4.320 0.000 0.000 0.323 36 A C 0.992 178.456 177.584 -0.202 0.000 1.133 36 A CA -0.087 51.831 52.037 -0.198 0.000 0.847 36 A CB 0.921 19.852 19.000 -0.115 0.000 1.308 36 A HN 0.920 nan 8.150 nan 0.000 0.475 37 A N 0.860 123.595 122.820 -0.141 0.000 1.916 37 A HA -0.303 4.017 4.320 0.000 0.000 0.224 37 A C 1.301 178.809 177.584 -0.127 0.000 1.366 37 A CA 2.610 54.576 52.037 -0.118 0.000 0.692 37 A CB -1.161 17.791 19.000 -0.081 0.000 0.841 37 A HN 0.918 nan 8.150 nan 0.000 0.480 38 D N -1.271 119.056 120.400 -0.121 0.000 2.358 38 D HA -0.033 4.608 4.640 0.000 0.000 0.241 38 D C 0.508 176.714 176.300 -0.158 0.000 1.094 38 D CA 0.915 54.847 54.000 -0.114 0.000 0.907 38 D CB -0.541 40.207 40.800 -0.087 0.000 0.893 38 D HN 0.600 nan 8.370 nan 0.000 0.528 39 D N 0.051 120.321 120.400 -0.217 0.000 3.046 39 D HA -0.167 4.473 4.640 0.000 0.000 0.210 39 D C -0.245 175.805 176.300 -0.415 0.000 1.124 39 D CA 1.402 55.219 54.000 -0.306 0.000 0.986 39 D CB -1.170 39.497 40.800 -0.221 0.000 1.118 39 D HN 0.504 nan 8.370 nan 0.000 0.416 40 T N -2.718 111.633 114.554 -0.338 0.000 2.881 40 T HA 0.518 4.868 4.350 0.000 0.000 0.278 40 T C 0.122 174.580 174.700 -0.404 0.000 0.982 40 T CA -0.612 61.292 62.100 -0.326 0.000 0.989 40 T CB 0.957 69.746 68.868 -0.131 0.000 1.058 40 T HN 0.210 nan 8.240 nan 0.000 0.529 41 W N 1.268 122.503 121.300 -0.109 0.000 2.308 41 W HA 0.404 5.063 4.660 -0.000 0.000 0.311 41 W C 0.168 176.699 176.519 0.021 0.000 1.088 41 W CA -0.796 56.489 57.345 -0.100 0.000 1.309 41 W CB 0.842 30.108 29.460 -0.324 0.000 1.229 41 W HN 0.498 nan 8.180 nan 0.000 0.427 42 E N 4.688 125.098 120.200 0.349 0.000 2.174 42 E HA 0.254 4.604 4.350 0.000 0.000 0.282 42 E C -2.138 174.757 176.600 0.491 0.000 0.992 42 E CA -2.269 54.328 56.400 0.329 0.000 0.803 42 E CB 0.741 30.557 29.700 0.193 0.000 1.090 42 E HN -0.007 nan 8.360 nan 0.000 0.396 43 P HA -0.086 nan 4.420 nan 0.000 0.264 43 P C -0.255 177.208 177.300 0.271 0.000 1.179 43 P CA 0.529 63.807 63.100 0.298 0.000 0.763 43 P CB 0.302 32.132 31.700 0.216 0.000 0.806 44 F N 2.235 122.174 119.950 -0.018 0.000 2.411 44 F HA 0.558 5.085 4.527 0.000 0.000 0.286 44 F C -0.260 175.531 175.800 -0.015 0.000 0.858 44 F CA 0.598 58.621 58.000 0.038 0.000 1.080 44 F CB 0.327 39.409 39.000 0.137 0.000 0.961 44 F HN 0.396 nan 8.300 nan 0.000 0.742 45 A N -0.053 122.729 122.820 -0.063 0.000 2.610 45 A HA 0.737 5.058 4.320 0.000 0.000 0.291 45 A C -1.138 176.342 177.584 -0.174 0.000 1.086 45 A CA 0.110 52.041 52.037 -0.177 0.000 0.677 45 A CB 0.854 19.742 19.000 -0.186 0.000 1.278 45 A HN 0.679 nan 8.150 nan 0.000 0.414 46 S N -0.977 114.601 115.700 -0.204 0.000 2.595 46 S HA 0.946 5.417 4.470 0.000 0.000 0.270 46 S C -0.289 174.160 174.600 -0.252 0.000 1.145 46 S CA 0.051 58.067 58.200 -0.306 0.000 0.825 46 S CB 0.977 63.927 63.200 -0.417 0.000 1.107 46 S HN 2.737 nan 8.310 nan 0.000 0.461 47 G N 0.428 109.054 108.800 -0.290 0.000 2.320 47 G HA2 0.552 4.512 3.960 0.000 0.000 0.296 47 G HA3 0.552 4.512 3.960 0.000 0.000 0.296 47 G C -2.478 172.301 174.900 -0.202 0.000 1.306 47 G CA -0.967 44.011 45.100 -0.204 0.000 0.836 47 G HN 0.742 nan 8.290 nan 0.000 0.517 48 K N 0.415 120.725 120.400 -0.149 0.000 2.422 48 K HA 0.589 4.909 4.320 0.000 0.000 0.251 48 K C -0.139 176.388 176.600 -0.121 0.000 0.933 48 K CA -0.760 55.451 56.287 -0.126 0.000 0.798 48 K CB 2.243 34.689 32.500 -0.090 0.000 1.238 48 K HN 0.842 nan 8.250 nan 0.000 0.428 49 T N -0.833 113.644 114.554 -0.127 0.000 2.926 49 T HA 0.064 4.414 4.350 0.000 0.000 0.307 49 T C 0.863 175.508 174.700 -0.091 0.000 1.059 49 T CA -0.560 61.462 62.100 -0.130 0.000 1.122 49 T CB 0.758 69.535 68.868 -0.152 0.000 0.972 49 T HN 0.608 nan 8.240 nan 0.000 0.545 50 S N 1.731 117.383 115.700 -0.080 0.000 2.625 50 S HA 0.197 4.667 4.470 0.000 0.000 0.262 50 S C 1.126 175.705 174.600 -0.035 0.000 1.223 50 S CA -0.631 57.543 58.200 -0.044 0.000 0.993 50 S CB 0.180 63.368 63.200 -0.020 0.000 1.051 50 S HN 0.811 nan 8.310 nan 0.000 0.562 51 E N 0.353 120.543 120.200 -0.017 0.000 2.265 51 E HA -0.087 4.263 4.350 0.000 0.000 0.196 51 E C 1.386 177.979 176.600 -0.011 0.000 0.996 51 E CA 1.170 57.563 56.400 -0.011 0.000 0.832 51 E CB -0.125 29.573 29.700 -0.004 0.000 0.756 51 E HN 0.735 nan 8.360 nan 0.000 0.491 52 S N -1.374 114.320 115.700 -0.010 0.000 2.582 52 S HA 0.271 4.741 4.470 0.000 0.000 0.234 52 S C 1.256 175.838 174.600 -0.030 0.000 0.961 52 S CA 0.127 58.322 58.200 -0.008 0.000 0.953 52 S CB 0.743 63.951 63.200 0.014 0.000 0.800 52 S HN 0.278 nan 8.310 nan 0.000 0.471 53 G N 0.758 109.523 108.800 -0.057 0.000 2.168 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 53 G C -0.296 174.530 174.900 -0.124 0.000 0.997 53 G CA 0.401 45.443 45.100 -0.098 0.000 0.708 53 G HN 0.645 nan 8.290 nan 0.000 0.520 54 E N -0.899 119.223 120.200 -0.130 0.000 2.221 54 E HA 0.751 5.101 4.350 0.000 0.000 0.268 54 E C -0.425 175.961 176.600 -0.356 0.000 0.933 54 E CA -0.912 55.336 56.400 -0.252 0.000 0.809 54 E CB 2.244 31.815 29.700 -0.214 0.000 1.190 54 E HN 0.119 nan 8.360 nan 0.000 0.406 55 L N 2.891 123.797 121.223 -0.528 0.000 2.404 55 L HA 0.421 4.761 4.340 0.000 0.000 0.272 55 L C -1.469 175.060 176.870 -0.569 0.000 0.980 55 L CA -0.413 54.170 54.840 -0.428 0.000 0.836 55 L CB 0.932 42.834 42.059 -0.261 0.000 1.238 55 L HN 0.743 nan 8.230 nan 0.000 0.408 56 H N 1.790 120.814 119.070 -0.076 0.000 2.855 56 H HA 0.591 5.147 4.556 0.000 0.000 0.363 56 H C 0.605 175.884 175.328 -0.081 0.000 1.185 56 H CA -0.071 55.933 56.048 -0.074 0.000 1.174 56 H CB 1.823 31.549 29.762 -0.060 0.000 1.857 56 H HN 0.699 nan 8.280 nan 0.000 0.565 57 G N 0.508 109.344 108.800 0.061 0.000 2.246 57 G HA2 -0.265 3.696 3.960 0.000 0.000 0.273 57 G HA3 -0.265 3.696 3.960 0.000 0.000 0.273 57 G C 0.474 175.335 174.900 -0.066 0.000 1.055 57 G CA 0.618 45.712 45.100 -0.011 0.000 0.851 57 G HN 0.505 nan 8.290 nan 0.000 0.500 58 L N -1.285 119.883 121.223 -0.092 0.000 2.095 58 L HA 0.263 4.603 4.340 0.000 0.000 0.204 58 L C 1.749 178.515 176.870 -0.173 0.000 1.080 58 L CA 1.797 56.557 54.840 -0.134 0.000 0.759 58 L CB 0.063 42.046 42.059 -0.126 0.000 0.914 58 L HN 0.460 nan 8.230 nan 0.000 0.439 59 T N -2.012 112.455 114.554 -0.146 0.000 2.778 59 T HA 0.460 4.810 4.350 0.000 0.000 0.293 59 T C -0.792 173.874 174.700 -0.058 0.000 1.144 59 T CA -0.280 61.746 62.100 -0.123 0.000 1.010 59 T CB 1.723 70.568 68.868 -0.038 0.000 1.325 59 T HN 0.182 nan 8.240 nan 0.000 0.515 60 T N -0.761 113.800 114.554 0.013 0.000 2.930 60 T HA 0.526 4.876 4.350 0.000 0.000 0.290 60 T C 0.850 175.630 174.700 0.133 0.000 1.052 60 T CA -0.729 61.400 62.100 0.049 0.000 1.017 60 T CB 1.625 70.516 68.868 0.039 0.000 1.137 60 T HN 0.639 nan 8.240 nan 0.000 0.511 61 E N 0.232 120.507 120.200 0.125 0.000 2.204 61 E HA -0.127 4.223 4.350 0.000 0.000 0.194 61 E C 1.519 178.227 176.600 0.179 0.000 0.989 61 E CA 0.795 57.301 56.400 0.176 0.000 0.824 61 E CB 0.077 29.855 29.700 0.131 0.000 0.756 61 E HN 0.583 nan 8.360 nan 0.000 0.477 62 E N 1.035 121.317 120.200 0.137 0.000 2.152 62 E HA -0.123 4.227 4.350 0.000 0.000 0.192 62 E C 1.799 178.496 176.600 0.161 0.000 0.983 62 E CA 0.647 57.121 56.400 0.123 0.000 0.818 62 E CB -0.023 29.729 29.700 0.086 0.000 0.758 62 E HN 0.368 nan 8.360 nan 0.000 0.467 63 E N -0.664 119.658 120.200 0.205 0.000 2.170 63 E HA -0.074 4.276 4.350 0.000 0.000 0.191 63 E C -0.062 176.815 176.600 0.461 0.000 0.981 63 E CA -0.115 56.456 56.400 0.285 0.000 0.830 63 E CB 0.118 29.956 29.700 0.230 0.000 0.775 63 E HN -0.005 nan 8.360 nan 0.000 0.470 64 F N 3.011 123.099 119.950 0.230 0.000 2.679 64 F HA 0.092 4.619 4.527 0.000 0.000 0.351 64 F C 0.096 175.982 175.800 0.143 0.000 1.279 64 F CA -0.891 57.222 58.000 0.189 0.000 1.227 64 F CB -0.377 38.684 39.000 0.100 0.000 1.623 64 F HN -0.246 nan 8.300 nan 0.000 0.666 65 V N 0.927 120.886 119.914 0.075 0.000 3.134 65 V HA 0.416 4.536 4.120 0.000 0.000 0.313 65 V C 0.399 176.412 176.094 -0.136 0.000 1.069 65 V CA -1.173 61.114 62.300 -0.021 0.000 1.048 65 V CB 0.895 32.744 31.823 0.043 0.000 1.119 65 V HN 0.424 nan 8.190 nan 0.000 0.461 66 E N 0.958 121.098 120.200 -0.100 0.000 2.529 66 E HA 0.448 4.798 4.350 0.000 0.000 0.259 66 E C 0.307 176.843 176.600 -0.108 0.000 0.966 66 E CA 1.132 57.475 56.400 -0.096 0.000 0.937 66 E CB 0.434 30.104 29.700 -0.051 0.000 0.923 66 E HN 1.151 nan 8.360 nan 0.000 0.468 67 G N 2.287 111.013 108.800 -0.124 0.000 2.320 67 G HA2 0.291 4.251 3.960 0.000 0.000 0.296 67 G HA3 0.291 4.251 3.960 0.000 0.000 0.296 67 G C -1.319 173.388 174.900 -0.321 0.000 1.306 67 G CA -1.012 43.919 45.100 -0.282 0.000 0.836 67 G HN 0.394 nan 8.290 nan 0.000 0.517 68 I N 0.769 121.080 120.570 -0.431 0.000 2.336 68 I HA 0.457 4.627 4.170 0.000 0.000 0.292 68 I C -0.862 174.983 176.117 -0.453 0.000 0.991 68 I CA -0.602 60.515 61.300 -0.305 0.000 1.227 68 I CB 1.194 39.094 38.000 -0.166 0.000 1.366 68 I HN 0.370 nan 8.210 nan 0.000 0.466 69 Y N 4.798 124.854 120.300 -0.406 0.000 2.509 69 Y HA 0.533 5.083 4.550 0.000 0.000 0.341 69 Y C -0.052 175.685 175.900 -0.272 0.000 1.038 69 Y CA -0.912 56.973 58.100 -0.359 0.000 1.089 69 Y CB 1.811 39.875 38.460 -0.660 0.000 1.241 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.501 121.883 120.400 -0.031 0.000 2.426 70 K HA 0.713 5.033 4.320 0.000 0.000 0.254 70 K C -2.132 174.487 176.600 0.032 0.000 0.936 70 K CA -0.587 55.592 56.287 -0.180 0.000 0.801 70 K CB 1.440 33.425 32.500 -0.858 0.000 1.139 70 K HN 0.530 nan 8.250 nan 0.000 0.424 71 V N 3.771 123.737 119.914 0.087 0.000 2.370 71 V HA 0.291 4.411 4.120 0.000 0.000 0.283 71 V C -0.545 175.560 176.094 0.019 0.000 1.023 71 V CA -0.638 61.707 62.300 0.075 0.000 0.857 71 V CB 1.248 33.139 31.823 0.115 0.000 0.985 71 V HN 0.837 nan 8.190 nan 0.000 0.443 72 E N 5.088 125.294 120.200 0.010 0.000 2.145 72 E HA 0.598 4.948 4.350 0.000 0.000 0.270 72 E C -1.263 175.318 176.600 -0.030 0.000 0.906 72 E CA -0.560 55.815 56.400 -0.042 0.000 0.761 72 E CB 1.365 31.037 29.700 -0.046 0.000 1.116 72 E HN 0.661 nan 8.360 nan 0.000 0.408 73 I N 3.734 124.273 120.570 -0.053 0.000 2.362 73 I HA 0.155 4.325 4.170 0.000 0.000 0.289 73 I C -0.314 175.802 176.117 -0.001 0.000 0.994 73 I CA -0.804 60.461 61.300 -0.057 0.000 1.158 73 I CB 1.502 39.429 38.000 -0.121 0.000 1.315 73 I HN 0.530 nan 8.210 nan 0.000 0.451 74 D N 4.753 125.168 120.400 0.024 0.000 2.545 74 D HA 0.007 4.647 4.640 0.000 0.000 0.227 74 D C 1.454 177.795 176.300 0.068 0.000 1.150 74 D CA -0.032 54.015 54.000 0.078 0.000 1.046 74 D CB 0.576 41.432 40.800 0.092 0.000 1.098 74 D HN 0.678 nan 8.370 nan 0.000 0.502 75 T N -0.027 114.582 114.554 0.092 0.000 2.904 75 T HA -0.127 4.223 4.350 0.000 0.000 0.267 75 T C 1.803 176.671 174.700 0.280 0.000 1.059 75 T CA 0.680 62.868 62.100 0.145 0.000 1.137 75 T CB -0.032 68.946 68.868 0.184 0.000 0.879 75 T HN 0.258 nan 8.240 nan 0.000 0.467 76 K N 0.958 121.503 120.400 0.241 0.000 2.032 76 K HA -0.093 4.228 4.320 0.000 0.000 0.209 76 K C 2.614 179.327 176.600 0.189 0.000 1.048 76 K CA 1.511 57.935 56.287 0.229 0.000 0.927 76 K CB -0.361 32.218 32.500 0.133 0.000 0.712 76 K HN 0.324 nan 8.250 nan 0.000 0.441 77 S N -0.056 115.724 115.700 0.134 0.000 2.356 77 S HA -0.186 4.284 4.470 0.000 0.000 0.223 77 S C 1.584 176.219 174.600 0.059 0.000 1.032 77 S CA 1.395 59.648 58.200 0.088 0.000 1.005 77 S CB -0.485 62.760 63.200 0.074 0.000 0.867 77 S HN 0.426 nan 8.310 nan 0.000 0.449 78 Y N 0.863 121.105 120.300 -0.097 0.000 2.081 78 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 78 Y C 1.888 177.629 175.900 -0.265 0.000 1.163 78 Y CA 1.643 59.588 58.100 -0.259 0.000 1.135 78 Y CB -0.668 37.521 38.460 -0.452 0.000 0.970 78 Y HN 0.320 nan 8.280 nan 0.000 0.498 79 W N 0.578 121.874 121.300 -0.006 0.000 2.388 79 W HA -0.099 4.561 4.660 0.000 0.000 0.294 79 W C 2.441 178.910 176.519 -0.083 0.000 1.212 79 W CA 1.279 58.583 57.345 -0.068 0.000 1.271 79 W CB -0.255 29.241 29.460 0.060 0.000 1.126 79 W HN -0.093 nan 8.180 nan 0.000 0.535 80 K N 0.139 120.628 120.400 0.147 0.000 2.097 80 K HA -0.119 4.201 4.320 0.000 0.000 0.206 80 K C 2.213 178.819 176.600 0.010 0.000 1.049 80 K CA 1.365 57.699 56.287 0.078 0.000 0.933 80 K CB -0.441 32.100 32.500 0.068 0.000 0.717 80 K HN 0.113 nan 8.250 nan 0.000 0.442 81 A N 0.430 123.214 122.820 -0.060 0.000 2.067 81 A HA -0.078 4.242 4.320 0.000 0.000 0.219 81 A C 1.694 179.211 177.584 -0.112 0.000 1.158 81 A CA 1.121 53.101 52.037 -0.095 0.000 0.661 81 A CB -0.112 18.807 19.000 -0.135 0.000 0.801 81 A HN 0.107 nan 8.150 nan 0.000 0.452 82 L N -1.261 119.882 121.223 -0.134 0.000 2.567 82 L HA 0.274 4.614 4.340 0.000 0.000 0.225 82 L C 1.620 178.504 176.870 0.024 0.000 1.119 82 L CA 1.040 55.833 54.840 -0.079 0.000 0.871 82 L CB -0.333 41.647 42.059 -0.133 0.000 1.036 82 L HN 0.559 nan 8.230 nan 0.000 0.459 83 G N 0.236 109.059 108.800 0.038 0.000 2.160 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 83 G C 0.194 175.144 174.900 0.083 0.000 1.022 83 G CA 0.221 45.352 45.100 0.052 0.000 0.741 83 G HN 0.289 nan 8.290 nan 0.000 0.508 84 I N 0.358 121.011 120.570 0.138 0.000 2.474 84 I HA 0.483 4.653 4.170 0.000 0.000 0.294 84 I C 0.482 176.673 176.117 0.123 0.000 1.005 84 I CA -0.806 60.579 61.300 0.141 0.000 1.113 84 I CB 2.164 40.285 38.000 0.201 0.000 1.289 84 I HN 0.079 nan 8.210 nan 0.000 0.436 85 S N 7.394 123.134 115.700 0.067 0.000 2.409 85 S HA 0.387 4.858 4.470 0.000 0.000 0.308 85 S C -2.015 172.554 174.600 -0.051 0.000 1.080 85 S CA -1.288 56.936 58.200 0.041 0.000 1.081 85 S CB 0.137 63.372 63.200 0.059 0.000 1.009 85 S HN 0.379 nan 8.310 nan 0.000 0.502 86 P HA 0.231 nan 4.420 nan 0.000 0.278 86 P C 0.309 177.394 177.300 -0.359 0.000 1.258 86 P CA -0.617 62.326 63.100 -0.261 0.000 0.811 86 P CB 0.713 32.416 31.700 0.005 0.000 1.063 87 F N 0.688 120.194 119.950 -0.741 0.000 2.243 87 F HA 0.104 4.631 4.527 0.000 0.000 0.287 87 F C 0.937 176.440 175.800 -0.495 0.000 1.067 87 F CA 0.654 58.193 58.000 -0.769 0.000 1.304 87 F CB -0.604 37.746 39.000 -1.082 0.000 1.087 87 F HN 0.291 nan 8.300 nan 0.000 0.513 88 H N 0.894 119.911 119.070 -0.089 0.000 2.652 88 H HA 0.129 4.685 4.556 0.000 0.000 0.349 88 H C 1.181 176.429 175.328 -0.134 0.000 1.099 88 H CA 0.004 55.996 56.048 -0.094 0.000 1.417 88 H CB 0.678 30.538 29.762 0.163 0.000 1.457 88 H HN 0.110 nan 8.280 nan 0.000 0.568 89 E N 1.836 121.959 120.200 -0.127 0.000 2.072 89 E HA -0.072 4.278 4.350 0.000 0.000 0.190 89 E C 0.418 176.985 176.600 -0.055 0.000 0.982 89 E CA 1.187 57.490 56.400 -0.162 0.000 0.803 89 E CB 0.171 29.693 29.700 -0.296 0.000 0.755 89 E HN 0.795 nan 8.360 nan 0.000 0.453 90 H N -3.309 115.809 119.070 0.079 0.000 2.917 90 H HA 0.650 5.206 4.556 0.000 0.000 0.299 90 H C -1.342 173.935 175.328 -0.085 0.000 1.418 90 H CA -0.842 55.215 56.048 0.015 0.000 1.138 90 H CB 0.916 30.678 29.762 0.001 0.000 1.830 90 H HN -0.041 nan 8.280 nan 0.000 0.514 91 A N 0.938 123.741 122.820 -0.027 0.000 2.330 91 A HA 0.529 4.849 4.320 0.000 0.000 0.327 91 A C -0.639 176.898 177.584 -0.077 0.000 1.155 91 A CA -0.666 51.124 52.037 -0.411 0.000 0.803 91 A CB 1.132 19.516 19.000 -1.026 0.000 1.208 91 A HN 0.625 nan 8.150 nan 0.000 0.477 92 E N 0.937 121.162 120.200 0.041 0.000 2.248 92 E HA 0.543 4.893 4.350 0.000 0.000 0.267 92 E C -1.507 175.152 176.600 0.098 0.000 0.877 92 E CA -0.793 55.643 56.400 0.061 0.000 0.759 92 E CB 2.545 32.293 29.700 0.080 0.000 1.182 92 E HN 0.341 nan 8.360 nan 0.000 0.418 93 V N 2.948 122.918 119.914 0.094 0.000 2.407 93 V HA 0.310 4.431 4.120 0.000 0.000 0.291 93 V C -0.573 175.660 176.094 0.232 0.000 1.018 93 V CA -0.810 61.595 62.300 0.176 0.000 0.842 93 V CB 1.630 33.551 31.823 0.164 0.000 0.996 93 V HN 0.420 nan 8.190 nan 0.000 0.426 94 V N 6.638 126.697 119.914 0.242 0.000 2.409 94 V HA 0.716 4.836 4.120 0.000 0.000 0.291 94 V C -0.497 175.799 176.094 0.337 0.000 1.020 94 V CA -0.496 61.936 62.300 0.220 0.000 0.848 94 V CB 1.089 33.011 31.823 0.166 0.000 0.990 94 V HN 0.817 nan 8.190 nan 0.000 0.430 95 F N 1.249 121.284 119.950 0.142 0.000 2.662 95 F HA 0.814 5.341 4.527 0.000 0.000 0.312 95 F C -0.403 175.472 175.800 0.125 0.000 1.113 95 F CA -0.906 57.166 58.000 0.119 0.000 0.951 95 F CB 1.484 40.541 39.000 0.095 0.000 1.344 95 F HN 0.220 nan 8.300 nan 0.000 0.462 96 T N 1.898 116.571 114.554 0.197 0.000 2.837 96 T HA 0.707 5.057 4.350 0.000 0.000 0.285 96 T C -0.273 174.535 174.700 0.181 0.000 0.984 96 T CA -0.226 61.921 62.100 0.078 0.000 1.049 96 T CB 1.207 70.121 68.868 0.077 0.000 0.947 96 T HN 0.901 nan 8.240 nan 0.000 0.472 97 A N 3.922 126.756 122.820 0.024 0.000 2.276 97 A HA 0.676 4.996 4.320 0.000 0.000 0.316 97 A C -0.069 177.539 177.584 0.040 0.000 1.229 97 A CA -0.699 51.314 52.037 -0.040 0.000 0.851 97 A CB 0.161 18.851 19.000 -0.516 0.000 1.165 97 A HN 0.845 nan 8.150 nan 0.000 0.513 98 N N 1.133 119.943 118.700 0.184 0.000 2.258 98 N HA 0.358 5.098 4.740 0.000 0.000 0.299 98 N C -0.254 175.333 175.510 0.128 0.000 1.047 98 N CA -0.569 52.555 53.050 0.124 0.000 0.814 98 N CB 1.906 40.470 38.487 0.128 0.000 1.413 98 N HN 0.567 nan 8.380 nan 0.000 0.478 99 D N -0.086 120.358 120.400 0.073 0.000 2.149 99 D HA -0.064 4.576 4.640 0.000 0.000 0.201 99 D C 1.300 177.634 176.300 0.057 0.000 0.972 99 D CA 1.076 55.116 54.000 0.066 0.000 0.835 99 D CB 0.071 40.897 40.800 0.044 0.000 0.966 99 D HN 0.399 nan 8.370 nan 0.000 0.476 100 S N 0.400 116.129 115.700 0.049 0.000 2.404 100 S HA -0.132 4.338 4.470 0.000 0.000 0.230 100 S C 1.468 176.087 174.600 0.032 0.000 1.046 100 S CA 1.391 59.613 58.200 0.037 0.000 1.135 100 S CB -0.945 62.276 63.200 0.036 0.000 1.056 100 S HN 0.398 nan 8.310 nan 0.000 0.426 101 G N 2.378 111.201 108.800 0.038 0.000 2.647 101 G HA2 0.334 4.294 3.960 0.000 0.000 0.271 101 G HA3 0.334 4.294 3.960 0.000 0.000 0.271 101 G C -2.602 172.286 174.900 -0.020 0.000 1.300 101 G CA -0.936 44.170 45.100 0.010 0.000 0.997 101 G HN 0.193 nan 8.290 nan 0.000 0.533 102 P HA 0.067 nan 4.420 nan 0.000 0.267 102 P C 0.534 177.732 177.300 -0.171 0.000 1.195 102 P CA 0.202 63.232 63.100 -0.117 0.000 0.773 102 P CB 0.538 32.147 31.700 -0.152 0.000 0.837 103 R N 0.430 120.868 120.500 -0.104 0.000 2.237 103 R HA 0.135 4.475 4.340 0.000 0.000 0.195 103 R C 0.789 177.092 176.300 0.005 0.000 0.956 103 R CA 0.057 56.153 56.100 -0.007 0.000 1.029 103 R CB 0.134 30.463 30.300 0.050 0.000 0.972 103 R HN 0.250 nan 8.270 nan 0.000 0.493 104 R N 0.946 121.384 120.500 -0.105 0.000 2.294 104 R HA 0.226 4.566 4.340 0.000 0.000 0.319 104 R C -1.538 174.656 176.300 -0.178 0.000 0.984 104 R CA -0.944 55.131 56.100 -0.041 0.000 0.861 104 R CB 0.456 30.738 30.300 -0.030 0.000 1.104 104 R HN -0.055 nan 8.270 nan 0.000 0.451 105 Y N 1.418 121.722 120.300 0.005 0.000 2.328 105 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 105 Y C 0.208 176.056 175.900 -0.087 0.000 0.960 105 Y CA -0.398 57.673 58.100 -0.050 0.000 1.134 105 Y CB 2.228 40.659 38.460 -0.048 0.000 1.166 105 Y HN 0.370 nan 8.280 nan 0.000 0.464 106 T N 5.537 120.107 114.554 0.027 0.000 2.770 106 T HA 0.565 4.915 4.350 0.000 0.000 0.283 106 T C -0.310 174.366 174.700 -0.040 0.000 0.988 106 T CA -0.491 61.603 62.100 -0.009 0.000 0.957 106 T CB 0.400 69.259 68.868 -0.014 0.000 0.930 106 T HN 0.369 nan 8.240 nan 0.000 0.443 107 I N 3.037 123.572 120.570 -0.058 0.000 2.330 107 I HA 0.608 4.778 4.170 0.000 0.000 0.289 107 I C 0.264 176.350 176.117 -0.052 0.000 1.001 107 I CA -0.703 60.554 61.300 -0.072 0.000 1.193 107 I CB 1.183 39.127 38.000 -0.093 0.000 1.345 107 I HN 0.649 nan 8.210 nan 0.000 0.461 108 A N 5.341 128.140 122.820 -0.034 0.000 2.337 108 A HA 0.946 5.266 4.320 0.000 0.000 0.329 108 A C -0.611 176.968 177.584 -0.008 0.000 1.146 108 A CA -0.537 51.484 52.037 -0.027 0.000 0.800 108 A CB 1.414 20.404 19.000 -0.017 0.000 1.220 108 A HN 0.761 nan 8.150 nan 0.000 0.472 109 A N 1.450 124.260 122.820 -0.015 0.000 2.374 109 A HA 0.665 4.985 4.320 0.000 0.000 0.305 109 A C -1.311 176.286 177.584 0.021 0.000 1.053 109 A CA -0.402 51.642 52.037 0.012 0.000 0.726 109 A CB 1.108 20.083 19.000 -0.042 0.000 1.229 109 A HN 1.493 nan 8.150 nan 0.000 0.431 110 L N 3.430 124.702 121.223 0.082 0.000 2.298 110 L HA 0.663 5.003 4.340 0.000 0.000 0.284 110 L C -1.207 175.771 176.870 0.179 0.000 1.013 110 L CA -0.206 54.694 54.840 0.099 0.000 0.824 110 L CB 0.879 42.993 42.059 0.092 0.000 1.221 110 L HN 0.627 nan 8.230 nan 0.000 0.418 111 L N 4.325 125.672 121.223 0.206 0.000 2.317 111 L HA 0.688 5.028 4.340 0.000 0.000 0.281 111 L C -0.028 177.176 176.870 0.556 0.000 1.024 111 L CA -0.375 54.700 54.840 0.392 0.000 0.810 111 L CB 1.719 43.969 42.059 0.318 0.000 1.240 111 L HN 0.620 nan 8.230 nan 0.000 0.427 112 S N 1.807 117.781 115.700 0.457 0.000 2.632 112 S HA 0.465 4.935 4.470 0.000 0.000 0.289 112 S C -2.077 172.409 174.600 -0.190 0.000 1.115 112 S CA -0.939 57.365 58.200 0.173 0.000 0.889 112 S CB 2.412 65.679 63.200 0.112 0.000 1.116 112 S HN 0.349 nan 8.310 nan 0.000 0.486 113 P HA -0.018 nan 4.420 nan 0.000 0.216 113 P C 0.100 177.220 177.300 -0.300 0.000 1.153 113 P CA 1.362 63.975 63.100 -0.812 0.000 0.848 113 P CB 0.070 31.421 31.700 -0.582 0.000 0.787 114 Y N -2.059 118.169 120.300 -0.120 0.000 2.584 114 Y HA 0.437 4.987 4.550 -0.000 0.000 0.254 114 Y C 0.749 176.698 175.900 0.081 0.000 1.177 114 Y CA -0.077 57.995 58.100 -0.046 0.000 1.216 114 Y CB 0.566 38.919 38.460 -0.178 0.000 1.172 114 Y HN -0.167 nan 8.280 nan 0.000 0.529 115 S N -0.014 115.856 115.700 0.283 0.000 2.556 115 S HA 0.685 5.155 4.470 0.000 0.000 0.271 115 S C -1.852 172.897 174.600 0.248 0.000 1.135 115 S CA -0.493 57.831 58.200 0.208 0.000 0.858 115 S CB 1.026 64.285 63.200 0.098 0.000 1.114 115 S HN 0.179 nan 8.310 nan 0.000 0.468 116 Y N -0.124 120.206 120.300 0.050 0.000 2.552 116 Y HA 0.812 5.362 4.550 0.000 0.000 0.337 116 Y C -0.751 175.157 175.900 0.012 0.000 1.094 116 Y CA -0.863 57.253 58.100 0.026 0.000 1.028 116 Y CB 1.031 39.479 38.460 -0.020 0.000 1.321 116 Y HN 0.542 nan 8.280 nan 0.000 0.456 117 S N 1.550 117.371 115.700 0.202 0.000 2.536 117 S HA 0.804 5.274 4.470 0.000 0.000 0.298 117 S C -1.268 173.439 174.600 0.177 0.000 1.083 117 S CA -0.185 58.076 58.200 0.102 0.000 0.995 117 S CB 1.894 65.129 63.200 0.060 0.000 1.058 117 S HN 1.084 nan 8.310 nan 0.000 0.488 118 T N 2.200 116.834 114.554 0.133 0.000 2.912 118 T HA 0.721 5.072 4.350 0.000 0.000 0.299 118 T C -1.287 173.450 174.700 0.061 0.000 1.052 118 T CA -0.263 61.905 62.100 0.114 0.000 0.996 118 T CB 1.495 70.457 68.868 0.157 0.000 1.070 118 T HN 0.713 nan 8.240 nan 0.000 0.465 119 T N 2.464 117.037 114.554 0.033 0.000 2.906 119 T HA 0.815 5.165 4.350 0.000 0.000 0.295 119 T C -0.910 173.784 174.700 -0.010 0.000 1.075 119 T CA -0.780 61.328 62.100 0.014 0.000 1.005 119 T CB 1.695 70.570 68.868 0.011 0.000 1.136 119 T HN 0.878 nan 8.240 nan 0.000 0.498 120 A N 1.454 124.263 122.820 -0.019 0.000 2.331 120 A HA 0.768 5.088 4.320 0.000 0.000 0.320 120 A C -0.776 176.788 177.584 -0.033 0.000 1.138 120 A CA -0.681 51.330 52.037 -0.043 0.000 0.790 120 A CB 0.911 19.877 19.000 -0.057 0.000 1.206 120 A HN 0.677 nan 8.150 nan 0.000 0.470 121 V N 3.189 123.078 119.914 -0.041 0.000 2.378 121 V HA 0.407 4.527 4.120 0.000 0.000 0.288 121 V C -0.404 175.634 176.094 -0.093 0.000 1.016 121 V CA -0.528 61.741 62.300 -0.050 0.000 0.840 121 V CB 1.242 33.042 31.823 -0.037 0.000 0.994 121 V HN 0.613 nan 8.190 nan 0.000 0.431 122 V N 4.830 124.667 119.914 -0.128 0.000 2.370 122 V HA 0.743 4.863 4.120 0.000 0.000 0.283 122 V C 0.369 176.355 176.094 -0.181 0.000 1.023 122 V CA -0.128 62.020 62.300 -0.253 0.000 0.857 122 V CB 1.598 33.248 31.823 -0.289 0.000 0.985 122 V HN 1.047 nan 8.190 nan 0.000 0.443 123 T N 0.635 115.078 114.554 -0.185 0.000 2.865 123 T HA 0.478 4.828 4.350 0.000 0.000 0.294 123 T C 0.284 174.924 174.700 -0.100 0.000 1.119 123 T CA -0.688 61.346 62.100 -0.111 0.000 1.007 123 T CB 2.243 71.067 68.868 -0.073 0.000 1.225 123 T HN 0.267 nan 8.240 nan 0.000 0.515 124 N N 0.621 119.284 118.700 -0.062 0.000 2.333 124 N HA 0.288 5.028 4.740 0.000 0.000 0.183 124 N C -1.389 174.104 175.510 -0.029 0.000 1.030 124 N CA 0.363 53.389 53.050 -0.041 0.000 0.867 124 N CB -1.127 37.343 38.487 -0.030 0.000 1.027 124 N HN 0.568 nan 8.380 nan 0.000 0.435 125 P HA 0.055 nan 4.420 nan 0.000 0.330 125 P C -0.613 176.674 177.300 -0.022 0.000 1.377 125 P CA 0.329 63.416 63.100 -0.022 0.000 0.793 125 P CB 0.320 32.007 31.700 -0.021 0.000 1.813 126 K N 0.770 121.158 120.400 -0.021 0.000 2.185 126 K HA 0.164 4.484 4.320 0.000 0.000 0.269 126 K C 0.455 177.042 176.600 -0.021 0.000 0.987 126 K CA -0.528 55.746 56.287 -0.021 0.000 0.865 126 K CB 0.959 33.446 32.500 -0.023 0.000 1.090 126 K HN 0.514 nan 8.250 nan 0.000 0.450 127 E N 0.000 120.190 120.200 -0.017 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.395 56.400 -0.009 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