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 1ymu_1_B DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDF STGRRIVRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MVTAEAKKEN IIAAAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.722 176.600 0.202 0.000 1.382 5 E CA 0.000 56.508 56.400 0.180 0.000 0.976 5 E CB 0.000 29.866 29.700 0.277 0.000 0.812 6 L N 1.884 123.290 121.223 0.305 0.000 2.397 6 L HA 0.256 4.606 4.340 0.016 0.000 0.271 6 L C 0.302 177.338 176.870 0.277 0.000 1.148 6 L CA 0.071 55.045 54.840 0.223 0.000 0.825 6 L CB 0.494 42.674 42.059 0.200 0.000 1.117 6 L HN 0.358 nan 8.230 nan 0.000 0.456 7 K N 3.980 124.472 120.400 0.153 0.000 2.262 7 K HA 0.310 4.640 4.320 0.016 0.000 0.282 7 K C -0.993 175.774 176.600 0.278 0.000 1.066 7 K CA -0.458 55.953 56.287 0.207 0.000 0.901 7 K CB 0.557 33.075 32.500 0.030 0.000 1.089 7 K HN 0.239 nan 8.250 nan 0.000 0.476 8 F N 2.984 123.053 119.950 0.199 0.000 2.411 8 F HA 0.401 4.938 4.527 0.015 0.000 0.324 8 F C 0.294 176.238 175.800 0.240 0.000 1.086 8 F CA -0.848 57.270 58.000 0.197 0.000 1.028 8 F CB 0.893 39.923 39.000 0.052 0.000 1.284 8 F HN 0.240 nan 8.300 nan 0.000 0.501 9 L N 3.341 124.767 121.223 0.338 0.000 2.485 9 L HA 0.403 4.752 4.340 0.016 0.000 0.260 9 L C -1.175 175.771 176.870 0.126 0.000 0.998 9 L CA -0.846 54.075 54.840 0.135 0.000 0.883 9 L CB 0.928 42.878 42.059 -0.182 0.000 1.196 9 L HN 0.458 nan 8.230 nan 0.000 0.443 10 V N 2.682 122.679 119.914 0.137 0.000 2.555 10 V HA 0.496 4.626 4.120 0.016 0.000 0.286 10 V C -0.110 176.023 176.094 0.065 0.000 1.044 10 V CA -0.330 62.036 62.300 0.110 0.000 1.026 10 V CB 1.375 33.259 31.823 0.102 0.000 0.981 10 V HN 0.392 nan 8.190 nan 0.000 0.480 11 V N 4.336 124.279 119.914 0.048 0.000 2.525 11 V HA 0.728 4.858 4.120 0.016 0.000 0.299 11 V C -0.812 175.293 176.094 0.019 0.000 1.034 11 V CA -0.079 62.229 62.300 0.013 0.000 0.863 11 V CB 1.499 33.305 31.823 -0.028 0.000 0.999 11 V HN 1.160 nan 8.190 nan 0.000 0.423 12 D N 2.358 122.767 120.400 0.015 0.000 2.745 12 D HA 0.203 4.853 4.640 0.016 0.000 0.221 12 D C -0.048 176.244 176.300 -0.013 0.000 1.237 12 D CA -0.351 53.650 54.000 0.002 0.000 0.781 12 D CB 2.189 43.024 40.800 0.059 0.000 1.575 12 D HN 0.582 nan 8.370 nan 0.000 0.482 13 D N 1.100 121.433 120.400 -0.111 0.000 2.349 13 D HA -0.005 4.644 4.640 0.016 0.000 0.224 13 D C -0.036 176.284 176.300 0.033 0.000 1.029 13 D CA 0.195 54.122 54.000 -0.123 0.000 0.879 13 D CB -0.133 40.502 40.800 -0.275 0.000 0.906 13 D HN 0.047 nan 8.370 nan 0.000 0.528 14 F N 0.974 120.942 119.950 0.029 0.000 2.403 14 F HA 0.299 4.835 4.527 0.016 0.000 0.355 14 F C 1.582 177.396 175.800 0.023 0.000 1.119 14 F CA -2.019 55.996 58.000 0.025 0.000 1.007 14 F CB 1.574 40.590 39.000 0.027 0.000 1.194 14 F HN -0.219 nan 8.300 nan 0.000 0.443 15 S N 2.296 118.126 115.700 0.216 0.000 2.369 15 S HA -0.222 4.258 4.470 0.016 0.000 0.225 15 S C 2.035 176.686 174.600 0.086 0.000 1.043 15 S CA 2.591 60.858 58.200 0.113 0.000 1.074 15 S CB -0.112 63.129 63.200 0.069 0.000 0.962 15 S HN 0.775 nan 8.310 nan 0.000 0.433 16 T N 0.792 115.381 114.554 0.059 0.000 2.737 16 T HA -0.093 4.266 4.350 0.016 0.000 0.269 16 T C 1.770 176.499 174.700 0.049 0.000 1.040 16 T CA 1.440 63.557 62.100 0.028 0.000 1.142 16 T CB -0.998 67.863 68.868 -0.013 0.000 0.861 16 T HN 0.597 nan 8.240 nan 0.000 0.456 17 G N 1.157 110.021 108.800 0.108 0.000 2.403 17 G HA2 -0.153 3.817 3.960 0.016 0.000 0.216 17 G HA3 -0.153 3.817 3.960 0.016 0.000 0.216 17 G C 1.727 176.684 174.900 0.095 0.000 1.154 17 G CA 0.145 45.312 45.100 0.111 0.000 0.784 17 G HN 0.427 nan 8.290 nan 0.000 0.538 18 R N 0.008 120.567 120.500 0.099 0.000 2.073 18 R HA 0.082 4.432 4.340 0.016 0.000 0.229 18 R C 2.728 179.064 176.300 0.060 0.000 1.120 18 R CA 0.678 56.829 56.100 0.085 0.000 0.967 18 R CB -0.278 30.071 30.300 0.081 0.000 0.862 18 R HN 0.234 nan 8.270 nan 0.000 0.436 19 R N 0.643 121.170 120.500 0.045 0.000 2.105 19 R HA -0.109 4.240 4.340 0.016 0.000 0.239 19 R C 2.287 178.591 176.300 0.007 0.000 1.135 19 R CA 1.345 57.459 56.100 0.024 0.000 0.967 19 R CB -0.411 29.898 30.300 0.015 0.000 0.861 19 R HN 0.242 nan 8.270 nan 0.000 0.442 20 I N 0.155 120.720 120.570 -0.007 0.000 2.090 20 I HA -0.284 3.895 4.170 0.016 0.000 0.236 20 I C 2.320 178.420 176.117 -0.028 0.000 1.064 20 I CA 1.371 62.639 61.300 -0.053 0.000 1.324 20 I CB -0.372 37.555 38.000 -0.122 0.000 1.044 20 I HN -0.038 nan 8.210 nan 0.000 0.399 21 V N 1.073 121.008 119.914 0.034 0.000 2.332 21 V HA -0.287 3.843 4.120 0.016 0.000 0.248 21 V C 2.630 178.751 176.094 0.046 0.000 1.055 21 V CA 1.842 64.214 62.300 0.120 0.000 1.038 21 V CB -1.017 30.932 31.823 0.210 0.000 0.651 21 V HN 0.464 nan 8.190 nan 0.000 0.450 22 R N 1.049 121.570 120.500 0.034 0.000 2.091 22 R HA -0.225 4.124 4.340 0.016 0.000 0.238 22 R C 1.997 178.298 176.300 0.002 0.000 1.136 22 R CA 2.465 58.575 56.100 0.016 0.000 0.959 22 R CB -0.933 29.387 30.300 0.033 0.000 0.856 22 R HN 0.604 nan 8.270 nan 0.000 0.437 23 N N 0.037 118.738 118.700 0.001 0.000 2.331 23 N HA -0.029 4.720 4.740 0.016 0.000 0.180 23 N C 1.854 177.359 175.510 -0.009 0.000 1.019 23 N CA 0.826 53.871 53.050 -0.007 0.000 0.881 23 N CB 0.023 38.501 38.487 -0.015 0.000 0.972 23 N HN 0.238 nan 8.380 nan 0.000 0.435 24 L N -0.363 120.859 121.223 -0.002 0.000 2.162 24 L HA 0.011 4.361 4.340 0.016 0.000 0.205 24 L C 1.963 178.843 176.870 0.017 0.000 1.086 24 L CA 0.492 55.340 54.840 0.013 0.000 0.778 24 L CB -0.370 41.721 42.059 0.053 0.000 0.928 24 L HN 0.196 nan 8.230 nan 0.000 0.446 25 L N 0.274 121.489 121.223 -0.013 0.000 2.056 25 L HA -0.206 4.144 4.340 0.016 0.000 0.207 25 L C 2.747 179.634 176.870 0.028 0.000 1.078 25 L CA 1.364 56.190 54.840 -0.025 0.000 0.749 25 L CB -0.468 41.433 42.059 -0.263 0.000 0.901 25 L HN 0.278 nan 8.230 nan 0.000 0.433 26 K N 0.386 120.784 120.400 -0.004 0.000 2.057 26 K HA -0.220 4.109 4.320 0.016 0.000 0.206 26 K C 1.933 178.517 176.600 -0.028 0.000 1.050 26 K CA 1.316 57.599 56.287 -0.007 0.000 0.935 26 K CB -0.034 32.465 32.500 -0.002 0.000 0.715 26 K HN 0.112 nan 8.250 nan 0.000 0.439 27 E N 0.808 120.995 120.200 -0.021 0.000 2.485 27 E HA -0.076 4.283 4.350 0.016 0.000 0.194 27 E C 0.984 177.561 176.600 -0.038 0.000 1.098 27 E CA 0.249 56.633 56.400 -0.028 0.000 0.878 27 E CB 0.186 29.875 29.700 -0.018 0.000 0.939 27 E HN 0.423 nan 8.360 nan 0.000 0.503 28 L N -1.572 119.619 121.223 -0.054 0.000 2.858 28 L HA 0.264 4.613 4.340 0.016 0.000 0.251 28 L C 1.341 178.029 176.870 -0.304 0.000 1.149 28 L CA 0.488 55.271 54.840 -0.094 0.000 0.955 28 L CB 0.792 42.875 42.059 0.040 0.000 1.289 28 L HN 0.302 nan 8.230 nan 0.000 0.542 29 G N -0.100 108.535 108.800 -0.275 0.000 2.259 29 G HA2 -0.266 3.703 3.960 0.016 0.000 0.217 29 G HA3 -0.266 3.703 3.960 0.016 0.000 0.217 29 G C 0.071 174.751 174.900 -0.368 0.000 1.001 29 G CA -0.564 44.324 45.100 -0.353 0.000 0.627 29 G HN 0.076 nan 8.290 nan 0.000 0.501 30 F N 2.785 122.708 119.950 -0.046 0.000 2.541 30 F HA 0.406 4.941 4.527 0.013 0.000 0.347 30 F C 1.345 177.110 175.800 -0.058 0.000 1.242 30 F CA -0.575 57.386 58.000 -0.064 0.000 1.123 30 F CB 0.387 39.209 39.000 -0.298 0.000 1.354 30 F HN 0.034 nan 8.300 nan 0.000 0.621 31 N N 1.295 120.075 118.700 0.132 0.000 2.405 31 N HA -0.096 4.654 4.740 0.016 0.000 0.175 31 N C 0.298 175.885 175.510 0.128 0.000 1.051 31 N CA 0.341 53.447 53.050 0.093 0.000 0.899 31 N CB 0.082 38.601 38.487 0.054 0.000 1.000 31 N HN 0.275 nan 8.380 nan 0.000 0.451 32 N N 1.168 119.987 118.700 0.197 0.000 2.508 32 N HA 0.112 4.862 4.740 0.016 0.000 0.253 32 N C -1.347 174.317 175.510 0.256 0.000 1.145 32 N CA 0.112 53.281 53.050 0.198 0.000 0.973 32 N CB 0.193 38.802 38.487 0.203 0.000 1.305 32 N HN -0.210 nan 8.380 nan 0.000 0.506 33 V N 1.746 121.772 119.914 0.188 0.000 2.680 33 V HA 0.491 4.620 4.120 0.016 0.000 0.309 33 V C -0.119 176.090 176.094 0.192 0.000 1.052 33 V CA -0.874 61.544 62.300 0.196 0.000 0.908 33 V CB 1.979 33.864 31.823 0.105 0.000 1.001 33 V HN 0.485 nan 8.190 nan 0.000 0.431 34 E N 2.307 122.649 120.200 0.237 0.000 2.293 34 E HA 0.609 4.968 4.350 0.016 0.000 0.270 34 E C -1.170 175.528 176.600 0.164 0.000 0.879 34 E CA -0.486 56.055 56.400 0.235 0.000 0.756 34 E CB 2.120 32.081 29.700 0.435 0.000 1.208 34 E HN 0.738 nan 8.360 nan 0.000 0.428 35 E N 1.369 121.641 120.200 0.121 0.000 2.227 35 E HA 0.807 5.167 4.350 0.016 0.000 0.268 35 E C -1.298 175.333 176.600 0.051 0.000 0.907 35 E CA -1.347 55.100 56.400 0.078 0.000 0.786 35 E CB 2.050 31.793 29.700 0.072 0.000 1.191 35 E HN 0.507 nan 8.360 nan 0.000 0.411 36 A N 1.514 124.349 122.820 0.025 0.000 2.539 36 A HA 0.355 4.684 4.320 0.016 0.000 0.296 36 A C 0.081 177.668 177.584 0.005 0.000 1.073 36 A CA -0.598 51.440 52.037 0.002 0.000 0.700 36 A CB 1.436 20.413 19.000 -0.038 0.000 1.296 36 A HN 0.667 nan 8.150 nan 0.000 0.405 37 E N 0.140 120.341 120.200 0.002 0.000 2.400 37 E HA 0.062 4.421 4.350 0.016 0.000 0.195 37 E C -0.546 176.038 176.600 -0.027 0.000 1.012 37 E CA 1.145 57.546 56.400 0.002 0.000 0.875 37 E CB 0.371 30.079 29.700 0.015 0.000 0.859 37 E HN 0.812 nan 8.360 nan 0.000 0.498 38 D N -3.018 117.358 120.400 -0.039 0.000 2.809 38 D HA 0.040 4.689 4.640 0.016 0.000 0.336 38 D C 1.071 177.330 176.300 -0.068 0.000 1.367 38 D CA -0.064 53.900 54.000 -0.061 0.000 0.815 38 D CB -0.369 40.394 40.800 -0.063 0.000 1.381 38 D HN -0.114 nan 8.370 nan 0.000 0.471 39 G N -0.130 108.621 108.800 -0.082 0.000 2.672 39 G HA2 -0.269 3.700 3.960 0.016 0.000 0.218 39 G HA3 -0.269 3.700 3.960 0.016 0.000 0.218 39 G C 1.666 176.521 174.900 -0.075 0.000 1.238 39 G CA 3.174 48.221 45.100 -0.090 0.000 0.791 39 G HN 1.090 nan 8.290 nan 0.000 0.606 40 V N -0.369 119.508 119.914 -0.061 0.000 2.287 40 V HA -0.206 3.924 4.120 0.016 0.000 0.248 40 V C 2.350 178.417 176.094 -0.044 0.000 1.053 40 V CA 2.853 65.124 62.300 -0.048 0.000 1.027 40 V CB -0.831 30.970 31.823 -0.036 0.000 0.646 40 V HN 0.352 nan 8.190 nan 0.000 0.447 41 D N 1.156 121.532 120.400 -0.040 0.000 2.149 41 D HA -0.146 4.503 4.640 0.016 0.000 0.198 41 D C 2.086 178.356 176.300 -0.050 0.000 0.990 41 D CA 1.971 55.952 54.000 -0.032 0.000 0.839 41 D CB -0.143 40.644 40.800 -0.022 0.000 0.948 41 D HN 0.600 nan 8.370 nan 0.000 0.460 42 A N 0.488 123.264 122.820 -0.072 0.000 1.851 42 A HA -0.136 4.193 4.320 0.016 0.000 0.216 42 A C 2.624 180.129 177.584 -0.131 0.000 1.195 42 A CA 1.567 53.536 52.037 -0.114 0.000 0.622 42 A CB -1.062 17.868 19.000 -0.117 0.000 0.831 42 A HN 0.347 nan 8.150 nan 0.000 0.444 43 L N -0.126 121.037 121.223 -0.099 0.000 2.042 43 L HA -0.238 4.112 4.340 0.016 0.000 0.210 43 L C 2.583 179.422 176.870 -0.051 0.000 1.076 43 L CA 1.524 56.315 54.840 -0.081 0.000 0.749 43 L CB -0.649 41.371 42.059 -0.065 0.000 0.893 43 L HN 0.466 nan 8.230 nan 0.000 0.432 44 N N 0.018 118.695 118.700 -0.038 0.000 2.094 44 N HA -0.206 4.544 4.740 0.016 0.000 0.191 44 N C 1.794 177.309 175.510 0.009 0.000 1.023 44 N CA 1.365 54.409 53.050 -0.011 0.000 0.857 44 N CB 0.086 38.568 38.487 -0.009 0.000 1.013 44 N HN 0.225 nan 8.380 nan 0.000 0.426 45 K N 0.907 121.302 120.400 -0.009 0.000 2.031 45 K HA 0.017 4.346 4.320 0.016 0.000 0.205 45 K C 2.261 178.926 176.600 0.107 0.000 1.049 45 K CA 0.414 56.727 56.287 0.044 0.000 0.939 45 K CB -0.801 31.689 32.500 -0.017 0.000 0.717 45 K HN 0.271 nan 8.250 nan 0.000 0.438 46 L N 1.710 122.894 121.223 -0.065 0.000 2.189 46 L HA -0.212 4.138 4.340 0.016 0.000 0.214 46 L C 2.558 179.506 176.870 0.130 0.000 1.097 46 L CA 1.051 55.900 54.840 0.016 0.000 0.764 46 L CB -0.489 41.506 42.059 -0.108 0.000 0.900 46 L HN 0.192 nan 8.230 nan 0.000 0.436 47 Q N 0.108 119.951 119.800 0.071 0.000 2.135 47 Q HA -0.179 4.170 4.340 0.016 0.000 0.204 47 Q C 2.240 178.284 176.000 0.074 0.000 0.981 47 Q CA 1.739 57.575 55.803 0.055 0.000 0.856 47 Q CB -0.310 28.446 28.738 0.031 0.000 0.902 47 Q HN 0.580 nan 8.270 nan 0.000 0.425 48 A N 0.517 123.401 122.820 0.107 0.000 2.252 48 A HA 0.310 4.640 4.320 0.016 0.000 0.207 48 A C 1.116 178.746 177.584 0.075 0.000 1.194 48 A CA 0.851 52.939 52.037 0.085 0.000 0.809 48 A CB -0.799 18.255 19.000 0.091 0.000 0.814 48 A HN 0.406 nan 8.150 nan 0.000 0.482 49 G N -1.260 107.614 108.800 0.123 0.000 2.606 49 G HA2 0.160 4.129 3.960 0.016 0.000 0.285 49 G HA3 0.160 4.129 3.960 0.016 0.000 0.285 49 G C 1.340 176.205 174.900 -0.058 0.000 1.311 49 G CA 0.704 45.859 45.100 0.091 0.000 0.922 49 G HN 2.089 nan 8.290 nan 0.000 0.559 50 G N -3.416 105.324 108.800 -0.101 0.000 2.241 50 G HA2 -0.167 3.802 3.960 0.016 0.000 0.244 50 G HA3 -0.167 3.802 3.960 0.016 0.000 0.244 50 G C 0.500 175.221 174.900 -0.299 0.000 0.998 50 G CA 1.187 46.145 45.100 -0.236 0.000 0.621 50 G HN 1.589 nan 8.290 nan 0.000 0.519 51 Y N 0.323 120.627 120.300 0.008 0.000 2.301 51 Y HA 0.512 5.071 4.550 0.015 0.000 0.325 51 Y C 1.590 177.478 175.900 -0.020 0.000 1.203 51 Y CA 0.479 58.581 58.100 0.003 0.000 1.255 51 Y CB 1.672 40.133 38.460 0.003 0.000 1.232 51 Y HN 0.126 nan 8.280 nan 0.000 0.501 52 G N 0.871 109.743 108.800 0.120 0.000 2.945 52 G HA2 0.180 4.149 3.960 0.016 0.000 0.225 52 G HA3 0.180 4.149 3.960 0.016 0.000 0.225 52 G C -0.918 173.981 174.900 -0.003 0.000 1.046 52 G CA 0.216 45.339 45.100 0.038 0.000 0.842 52 G HN 0.413 nan 8.290 nan 0.000 0.543 53 F N 0.082 119.883 119.950 -0.249 0.000 2.665 53 F HA 0.622 5.157 4.527 0.012 0.000 0.308 53 F C -1.416 174.274 175.800 -0.183 0.000 1.112 53 F CA -0.980 56.801 58.000 -0.366 0.000 0.972 53 F CB 2.169 40.589 39.000 -0.967 0.000 1.295 53 F HN -0.118 nan 8.300 nan 0.000 0.440 54 V N 5.561 125.529 119.914 0.091 0.000 2.709 54 V HA 0.598 4.727 4.120 0.016 0.000 0.308 54 V C -0.691 175.540 176.094 0.227 0.000 1.062 54 V CA -0.720 61.645 62.300 0.109 0.000 0.901 54 V CB 2.153 33.935 31.823 -0.067 0.000 1.003 54 V HN 0.561 nan 8.190 nan 0.000 0.425 55 I N 3.879 124.575 120.570 0.211 0.000 2.499 55 I HA 0.673 4.852 4.170 0.016 0.000 0.288 55 I C -0.385 175.785 176.117 0.090 0.000 1.048 55 I CA -0.158 61.244 61.300 0.171 0.000 1.062 55 I CB 2.281 40.386 38.000 0.175 0.000 1.238 55 I HN 0.775 nan 8.210 nan 0.000 0.426 56 S N 2.393 118.126 115.700 0.055 0.000 2.579 56 S HA 0.521 5.000 4.470 0.016 0.000 0.272 56 S C -1.218 173.414 174.600 0.053 0.000 1.141 56 S CA -1.025 57.195 58.200 0.032 0.000 0.843 56 S CB 2.252 65.436 63.200 -0.026 0.000 1.122 56 S HN 0.519 nan 8.310 nan 0.000 0.468 57 D N 0.437 120.871 120.400 0.056 0.000 2.358 57 D HA 0.230 4.879 4.640 0.016 0.000 0.244 57 D C 0.585 176.945 176.300 0.100 0.000 1.163 57 D CA -0.295 53.768 54.000 0.106 0.000 0.945 57 D CB 0.459 41.310 40.800 0.084 0.000 1.152 57 D HN 0.607 nan 8.370 nan 0.000 0.451 58 W N 1.682 122.984 121.300 0.003 0.000 2.378 58 W HA -0.076 4.592 4.660 0.014 0.000 0.313 58 W C 0.550 177.052 176.519 -0.029 0.000 1.197 58 W CA 0.765 58.107 57.345 -0.006 0.000 1.304 58 W CB -0.027 29.440 29.460 0.010 0.000 1.148 58 W HN 0.355 nan 8.180 nan 0.000 0.494 59 N N 1.197 120.023 118.700 0.211 0.000 2.419 59 N HA 0.206 4.955 4.740 0.016 0.000 0.264 59 N C -1.179 174.290 175.510 -0.067 0.000 1.031 59 N CA 0.407 53.501 53.050 0.072 0.000 0.951 59 N CB 0.566 39.106 38.487 0.089 0.000 1.101 59 N HN -0.046 nan 8.380 nan 0.000 0.488 60 M N 3.460 123.004 119.600 -0.093 0.000 2.433 60 M HA 0.361 4.851 4.480 0.016 0.000 0.290 60 M C -2.610 173.630 176.300 -0.100 0.000 1.173 60 M CA -1.631 53.590 55.300 -0.132 0.000 0.905 60 M CB 3.145 35.673 32.600 -0.120 0.000 1.692 60 M HN 0.344 nan 8.290 nan 0.000 0.462 61 P HA 0.334 nan 4.420 nan 0.000 0.287 61 P C -0.770 176.500 177.300 -0.051 0.000 1.281 61 P CA 0.218 63.282 63.100 -0.060 0.000 0.781 61 P CB 1.102 32.772 31.700 -0.049 0.000 0.903 62 N N 1.000 119.676 118.700 -0.041 0.000 1.771 62 N HA -0.158 4.591 4.740 0.016 0.000 0.206 62 N C 0.097 175.578 175.510 -0.048 0.000 1.497 62 N CA 1.148 54.175 53.050 -0.038 0.000 3.964 62 N CB -1.241 37.226 38.487 -0.033 0.000 0.727 62 N HN 0.568 nan 8.380 nan 0.000 0.360 63 M N 2.377 121.938 119.600 -0.064 0.000 2.210 63 M HA 0.199 4.688 4.480 0.016 0.000 0.235 63 M C -1.504 174.731 176.300 -0.109 0.000 0.974 63 M CA -0.494 54.757 55.300 -0.081 0.000 1.043 63 M CB 0.942 33.495 32.600 -0.078 0.000 2.331 63 M HN 0.216 nan 8.290 nan 0.000 0.452 64 D N 2.490 122.816 120.400 -0.124 0.000 2.335 64 D HA 0.188 4.837 4.640 0.016 0.000 0.236 64 D C 1.254 177.404 176.300 -0.249 0.000 1.297 64 D CA 0.349 54.243 54.000 -0.176 0.000 0.906 64 D CB 0.447 41.137 40.800 -0.185 0.000 1.164 64 D HN 0.576 nan 8.370 nan 0.000 0.469 65 G N -0.786 107.803 108.800 -0.350 0.000 2.402 65 G HA2 -0.218 3.752 3.960 0.016 0.000 0.216 65 G HA3 -0.218 3.752 3.960 0.016 0.000 0.216 65 G C 1.320 175.927 174.900 -0.488 0.000 1.162 65 G CA 0.631 45.499 45.100 -0.387 0.000 0.777 65 G HN 0.421 nan 8.290 nan 0.000 0.539 66 L N 0.488 121.273 121.223 -0.731 0.000 2.127 66 L HA 0.019 4.369 4.340 0.016 0.000 0.211 66 L C 2.563 179.244 176.870 -0.315 0.000 1.089 66 L CA 2.101 56.578 54.840 -0.605 0.000 0.757 66 L CB -0.302 41.379 42.059 -0.629 0.000 0.899 66 L HN 0.281 nan 8.230 nan 0.000 0.434 67 E N -1.196 118.850 120.200 -0.257 0.000 2.152 67 E HA -0.181 4.179 4.350 0.016 0.000 0.192 67 E C 1.987 178.494 176.600 -0.154 0.000 0.983 67 E CA 0.732 57.033 56.400 -0.165 0.000 0.818 67 E CB -0.221 29.401 29.700 -0.129 0.000 0.758 67 E HN 0.383 nan 8.360 nan 0.000 0.467 68 L N 0.238 121.353 121.223 -0.180 0.000 1.994 68 L HA -0.112 4.238 4.340 0.016 0.000 0.208 68 L C 2.058 178.839 176.870 -0.148 0.000 1.071 68 L CA 1.604 56.352 54.840 -0.153 0.000 0.745 68 L CB -0.654 41.310 42.059 -0.158 0.000 0.892 68 L HN 0.264 nan 8.230 nan 0.000 0.431 69 L N -0.227 120.890 121.223 -0.177 0.000 1.978 69 L HA -0.337 4.012 4.340 0.016 0.000 0.218 69 L C 2.746 179.542 176.870 -0.122 0.000 1.075 69 L CA 2.315 57.063 54.840 -0.154 0.000 0.767 69 L CB -0.545 41.408 42.059 -0.176 0.000 0.890 69 L HN 0.427 nan 8.230 nan 0.000 0.434 70 K N -0.925 119.402 120.400 -0.121 0.000 2.063 70 K HA -0.186 4.144 4.320 0.016 0.000 0.208 70 K C 1.844 178.396 176.600 -0.080 0.000 1.048 70 K CA 2.008 58.240 56.287 -0.092 0.000 0.928 70 K CB -0.065 32.382 32.500 -0.087 0.000 0.713 70 K HN 0.296 nan 8.250 nan 0.000 0.442 71 T N 1.830 116.332 114.554 -0.086 0.000 2.701 71 T HA -0.103 4.257 4.350 0.016 0.000 0.263 71 T C 1.929 176.587 174.700 -0.070 0.000 1.040 71 T CA 1.536 63.593 62.100 -0.073 0.000 1.147 71 T CB -0.204 68.619 68.868 -0.075 0.000 0.865 71 T HN 0.175 nan 8.240 nan 0.000 0.426 72 I N 0.821 121.342 120.570 -0.082 0.000 2.091 72 I HA -0.248 3.931 4.170 0.016 0.000 0.239 72 I C 2.926 179.001 176.117 -0.071 0.000 1.061 72 I CA 1.391 62.643 61.300 -0.080 0.000 1.317 72 I CB -0.331 37.609 38.000 -0.100 0.000 1.031 72 I HN 0.118 nan 8.210 nan 0.000 0.401 73 R N 0.792 121.247 120.500 -0.075 0.000 2.091 73 R HA -0.124 4.225 4.340 0.016 0.000 0.238 73 R C 2.293 178.562 176.300 -0.052 0.000 1.136 73 R CA 1.591 57.652 56.100 -0.065 0.000 0.959 73 R CB -1.023 29.237 30.300 -0.067 0.000 0.856 73 R HN 0.425 nan 8.270 nan 0.000 0.437 74 A N 1.262 124.052 122.820 -0.050 0.000 1.933 74 A HA -0.158 4.171 4.320 0.016 0.000 0.218 74 A C 0.757 178.320 177.584 -0.036 0.000 1.175 74 A CA 0.796 52.809 52.037 -0.040 0.000 0.628 74 A CB -0.547 18.429 19.000 -0.040 0.000 0.814 74 A HN 0.350 nan 8.150 nan 0.000 0.444 75 D N -0.659 119.717 120.400 -0.039 0.000 2.493 75 D HA 0.334 4.984 4.640 0.016 0.000 0.240 75 D C 0.884 177.166 176.300 -0.030 0.000 1.142 75 D CA 0.859 54.839 54.000 -0.033 0.000 0.872 75 D CB 0.641 41.421 40.800 -0.034 0.000 1.173 75 D HN 0.112 nan 8.370 nan 0.000 0.467 76 G N 2.484 111.270 108.800 -0.023 0.000 3.639 76 G HA2 0.441 4.410 3.960 0.016 0.000 0.279 76 G HA3 0.441 4.410 3.960 0.016 0.000 0.279 76 G C 0.395 175.285 174.900 -0.017 0.000 1.312 76 G CA 0.300 45.387 45.100 -0.020 0.000 1.355 76 G HN 0.557 nan 8.290 nan 0.000 0.595 77 A N -0.188 122.621 122.820 -0.018 0.000 1.546 77 A HA 0.314 4.644 4.320 0.016 0.000 0.212 77 A C 1.737 179.311 177.584 -0.016 0.000 1.754 77 A CA 0.328 52.357 52.037 -0.013 0.000 1.318 77 A CB -0.240 18.755 19.000 -0.008 0.000 1.228 77 A HN 0.202 nan 8.150 nan 0.000 0.426 78 M N 0.653 120.240 119.600 -0.021 0.000 2.319 78 M HA -0.077 4.412 4.480 0.016 0.000 0.265 78 M C 2.163 178.435 176.300 -0.045 0.000 1.068 78 M CA 1.296 56.578 55.300 -0.029 0.000 1.118 78 M CB -0.067 32.511 32.600 -0.036 0.000 1.395 78 M HN 0.602 nan 8.290 nan 0.000 0.435 79 S N 0.720 116.394 115.700 -0.044 0.000 2.574 79 S HA -0.357 4.122 4.470 0.016 0.000 0.307 79 S C 1.706 176.270 174.600 -0.061 0.000 1.244 79 S CA 2.131 60.301 58.200 -0.050 0.000 1.144 79 S CB -0.304 62.873 63.200 -0.039 0.000 1.130 79 S HN 0.633 nan 8.310 nan 0.000 0.444 80 A N 0.551 123.336 122.820 -0.057 0.000 2.178 80 A HA 0.436 4.765 4.320 0.016 0.000 0.211 80 A C 0.903 178.427 177.584 -0.100 0.000 1.157 80 A CA -0.104 51.893 52.037 -0.067 0.000 0.780 80 A CB -0.296 18.676 19.000 -0.046 0.000 0.828 80 A HN 0.566 nan 8.150 nan 0.000 0.476 81 L N 1.938 123.097 121.223 -0.107 0.000 2.578 81 L HA 0.057 4.407 4.340 0.016 0.000 0.279 81 L C -2.043 174.659 176.870 -0.278 0.000 1.227 81 L CA -1.049 53.696 54.840 -0.159 0.000 0.900 81 L CB 0.402 42.382 42.059 -0.131 0.000 1.144 81 L HN 0.158 nan 8.230 nan 0.000 0.496 82 P HA 0.071 nan 4.420 nan 0.000 0.275 82 P C -0.785 175.987 177.300 -0.880 0.000 1.276 82 P CA -0.075 62.566 63.100 -0.765 0.000 0.782 82 P CB 0.687 31.673 31.700 -1.190 0.000 0.851 83 V N 5.683 125.313 119.914 -0.473 0.000 2.328 83 V HA 0.213 4.343 4.120 0.016 0.000 0.278 83 V C 0.350 176.356 176.094 -0.148 0.000 1.021 83 V CA -0.795 61.342 62.300 -0.272 0.000 0.838 83 V CB 1.190 32.907 31.823 -0.177 0.000 0.999 83 V HN 0.363 nan 8.190 nan 0.000 0.447 84 L N 6.515 127.731 121.223 -0.012 0.000 2.289 84 L HA 0.660 5.010 4.340 0.016 0.000 0.285 84 L C -0.224 176.690 176.870 0.073 0.000 1.049 84 L CA 0.062 54.956 54.840 0.089 0.000 0.804 84 L CB 1.344 43.535 42.059 0.220 0.000 1.195 84 L HN 0.482 nan 8.230 nan 0.000 0.428 85 M N 5.311 124.977 119.600 0.111 0.000 2.336 85 M HA 0.430 4.920 4.480 0.016 0.000 0.342 85 M C -0.836 175.567 176.300 0.172 0.000 1.128 85 M CA -0.561 54.832 55.300 0.156 0.000 1.016 85 M CB 1.636 34.389 32.600 0.255 0.000 1.665 85 M HN 0.304 nan 8.290 nan 0.000 0.445 86 V N 3.408 123.417 119.914 0.159 0.000 2.398 86 V HA 0.623 4.752 4.120 0.016 0.000 0.286 86 V C 0.291 176.528 176.094 0.238 0.000 1.026 86 V CA -0.265 62.110 62.300 0.124 0.000 0.868 86 V CB 1.489 33.393 31.823 0.136 0.000 0.982 86 V HN 0.990 nan 8.190 nan 0.000 0.443 87 T N 2.465 117.130 114.554 0.185 0.000 2.676 87 T HA 0.905 5.264 4.350 0.016 0.000 0.269 87 T C -0.305 174.451 174.700 0.095 0.000 0.952 87 T CA -0.423 61.763 62.100 0.143 0.000 1.040 87 T CB 1.959 70.852 68.868 0.043 0.000 1.352 87 T HN 0.905 nan 8.240 nan 0.000 0.554 88 A N 0.020 122.856 122.820 0.028 0.000 2.515 88 A HA 0.709 5.038 4.320 0.016 0.000 0.296 88 A C -0.435 177.144 177.584 -0.009 0.000 1.094 88 A CA -0.798 51.256 52.037 0.028 0.000 0.718 88 A CB 1.016 20.036 19.000 0.033 0.000 1.307 88 A HN 0.725 nan 8.150 nan 0.000 0.408 89 E N -0.298 119.903 120.200 0.002 0.000 2.416 89 E HA 0.369 4.729 4.350 0.016 0.000 0.254 89 E C 0.960 177.545 176.600 -0.025 0.000 1.241 89 E CA 0.890 57.285 56.400 -0.009 0.000 0.969 89 E CB 0.510 30.210 29.700 0.001 0.000 0.999 89 E HN 1.729 nan 8.360 nan 0.000 0.481 90 A N 0.630 123.433 122.820 -0.028 0.000 3.797 90 A HA -0.229 4.101 4.320 0.016 0.000 0.251 90 A C 0.298 177.847 177.584 -0.057 0.000 0.963 90 A CA 1.417 53.434 52.037 -0.033 0.000 1.494 90 A CB -1.320 17.666 19.000 -0.024 0.000 0.978 90 A HN 0.480 nan 8.150 nan 0.000 0.821 91 K N 0.279 120.625 120.400 -0.090 0.000 2.300 91 K HA 0.372 4.701 4.320 0.016 0.000 0.264 91 K C 0.799 177.313 176.600 -0.144 0.000 1.083 91 K CA 0.162 56.363 56.287 -0.143 0.000 0.958 91 K CB 1.128 33.482 32.500 -0.244 0.000 1.318 91 K HN 0.479 nan 8.250 nan 0.000 0.448 92 K N 2.675 123.014 120.400 -0.101 0.000 1.995 92 K HA -0.105 4.224 4.320 0.016 0.000 0.207 92 K C 0.856 177.391 176.600 -0.109 0.000 1.041 92 K CA 1.262 57.498 56.287 -0.085 0.000 0.942 92 K CB 0.256 32.724 32.500 -0.053 0.000 0.731 92 K HN 0.455 nan 8.250 nan 0.000 0.439 93 E N 0.618 120.762 120.200 -0.094 0.000 2.339 93 E HA -0.208 4.151 4.350 0.016 0.000 0.201 93 E C 1.535 178.069 176.600 -0.111 0.000 1.015 93 E CA 0.905 57.257 56.400 -0.080 0.000 0.841 93 E CB -0.166 29.503 29.700 -0.052 0.000 0.754 93 E HN 0.343 nan 8.360 nan 0.000 0.508 94 N N 0.456 119.021 118.700 -0.225 0.000 2.354 94 N HA -0.056 4.694 4.740 0.016 0.000 0.179 94 N C 1.601 176.911 175.510 -0.334 0.000 1.021 94 N CA 0.602 53.410 53.050 -0.403 0.000 0.887 94 N CB -0.007 37.916 38.487 -0.940 0.000 0.974 94 N HN 0.135 nan 8.380 nan 0.000 0.437 95 I N 0.835 121.251 120.570 -0.256 0.000 2.394 95 I HA -0.141 4.039 4.170 0.016 0.000 0.251 95 I C 1.694 177.712 176.117 -0.165 0.000 1.136 95 I CA 0.681 61.830 61.300 -0.252 0.000 1.425 95 I CB -0.138 37.684 38.000 -0.298 0.000 1.079 95 I HN 0.070 nan 8.210 nan 0.000 0.425 96 I N 0.269 120.777 120.570 -0.104 0.000 2.761 96 I HA -0.075 4.105 4.170 0.016 0.000 0.261 96 I C 2.533 178.653 176.117 0.005 0.000 1.198 96 I CA 1.063 62.330 61.300 -0.056 0.000 1.482 96 I CB -1.639 36.333 38.000 -0.046 0.000 1.100 96 I HN 0.157 nan 8.210 nan 0.000 0.445 97 A N 1.053 123.910 122.820 0.062 0.000 1.874 97 A HA 0.061 4.390 4.320 0.016 0.000 0.214 97 A C 2.590 180.296 177.584 0.203 0.000 1.189 97 A CA 1.447 53.576 52.037 0.152 0.000 0.615 97 A CB -0.675 18.481 19.000 0.261 0.000 0.830 97 A HN 0.337 nan 8.150 nan 0.000 0.443 98 A N 0.165 123.205 122.820 0.367 0.000 1.877 98 A HA 0.121 4.451 4.320 0.016 0.000 0.216 98 A C 2.522 180.150 177.584 0.074 0.000 1.186 98 A CA 2.269 54.473 52.037 0.279 0.000 0.620 98 A CB -1.161 18.110 19.000 0.451 0.000 0.822 98 A HN 1.096 nan 8.150 nan 0.000 0.443 99 A N -0.803 122.030 122.820 0.021 0.000 1.892 99 A HA -0.303 4.026 4.320 0.016 0.000 0.218 99 A C 2.214 179.786 177.584 -0.020 0.000 1.188 99 A CA 2.072 54.089 52.037 -0.033 0.000 0.631 99 A CB -0.680 18.277 19.000 -0.072 0.000 0.822 99 A HN 0.675 nan 8.150 nan 0.000 0.447 100 Q N -0.975 118.822 119.800 -0.005 0.000 2.291 100 Q HA 0.018 4.367 4.340 0.016 0.000 0.205 100 Q C 1.931 177.923 176.000 -0.013 0.000 0.970 100 Q CA 1.028 56.826 55.803 -0.008 0.000 0.876 100 Q CB -0.263 28.476 28.738 0.002 0.000 0.935 100 Q HN 0.634 nan 8.270 nan 0.000 0.455 101 A N -0.302 122.511 122.820 -0.011 0.000 2.119 101 A HA 0.206 4.535 4.320 0.016 0.000 0.216 101 A C 1.452 179.006 177.584 -0.049 0.000 1.152 101 A CA 0.965 52.979 52.037 -0.037 0.000 0.708 101 A CB -0.300 18.664 19.000 -0.060 0.000 0.805 101 A HN 0.591 nan 8.150 nan 0.000 0.460 102 G N -2.019 106.756 108.800 -0.041 0.000 2.131 102 G HA2 0.181 4.150 3.960 0.016 0.000 0.201 102 G HA3 0.181 4.150 3.960 0.016 0.000 0.201 102 G C 0.296 175.160 174.900 -0.059 0.000 1.000 102 G CA 0.127 45.197 45.100 -0.049 0.000 0.680 102 G HN 1.506 nan 8.290 nan 0.000 0.514 103 A N 0.234 123.026 122.820 -0.047 0.000 2.511 103 A HA 0.677 5.006 4.320 0.016 0.000 0.242 103 A C 1.637 179.195 177.584 -0.045 0.000 1.069 103 A CA 1.187 53.198 52.037 -0.043 0.000 0.763 103 A CB 0.372 19.376 19.000 0.007 0.000 1.001 103 A HN 1.019 nan 8.150 nan 0.000 0.498 104 S N 1.154 116.811 115.700 -0.073 0.000 2.383 104 S HA 0.252 4.731 4.470 0.016 0.000 0.227 104 S C 1.055 175.652 174.600 -0.005 0.000 1.026 104 S CA 1.155 59.308 58.200 -0.078 0.000 0.981 104 S CB -0.140 62.947 63.200 -0.188 0.000 0.818 104 S HN 1.492 nan 8.310 nan 0.000 0.472 105 G N -0.299 108.530 108.800 0.048 0.000 2.428 105 G HA2 0.532 4.501 3.960 0.016 0.000 0.304 105 G HA3 0.532 4.501 3.960 0.016 0.000 0.304 105 G C -2.046 173.014 174.900 0.268 0.000 1.303 105 G CA -0.562 44.630 45.100 0.154 0.000 0.825 105 G HN 0.260 nan 8.290 nan 0.000 0.484 106 Y N -2.364 117.931 120.300 -0.008 0.000 2.656 106 Y HA 0.864 5.422 4.550 0.013 0.000 0.334 106 Y C -1.618 174.240 175.900 -0.071 0.000 1.179 106 Y CA -2.214 55.879 58.100 -0.013 0.000 1.050 106 Y CB 1.237 39.716 38.460 0.032 0.000 1.308 106 Y HN 1.192 nan 8.280 nan 0.000 0.456 107 V N 1.797 121.480 119.914 -0.385 0.000 2.969 107 V HA 0.738 4.867 4.120 0.016 0.000 0.304 107 V C -1.635 174.276 176.094 -0.304 0.000 1.192 107 V CA -0.768 61.203 62.300 -0.547 0.000 0.962 107 V CB 2.269 33.703 31.823 -0.648 0.000 1.045 107 V HN 0.875 nan 8.190 nan 0.000 0.428 108 V N 5.683 125.486 119.914 -0.185 0.000 2.532 108 V HA 0.481 4.611 4.120 0.016 0.000 0.295 108 V C 0.121 176.361 176.094 0.243 0.000 1.041 108 V CA -0.830 61.483 62.300 0.021 0.000 0.926 108 V CB 1.794 33.605 31.823 -0.020 0.000 0.992 108 V HN 0.887 nan 8.190 nan 0.000 0.457 109 K N 5.553 126.106 120.400 0.256 0.000 2.298 109 K HA 0.333 4.663 4.320 0.016 0.000 0.280 109 K C -2.344 174.309 176.600 0.088 0.000 1.032 109 K CA -1.087 55.329 56.287 0.215 0.000 0.958 109 K CB 0.556 33.144 32.500 0.146 0.000 0.978 109 K HN 0.482 nan 8.250 nan 0.000 0.472 110 P HA 0.113 nan 4.420 nan 0.000 0.294 110 P C -0.797 176.487 177.300 -0.027 0.000 1.389 110 P CA -0.579 62.473 63.100 -0.080 0.000 0.875 110 P CB 0.336 31.978 31.700 -0.098 0.000 1.018 111 F N 1.172 121.105 119.950 -0.028 0.000 2.050 111 F HA 0.745 5.283 4.527 0.018 0.000 0.251 111 F C 0.739 176.523 175.800 -0.028 0.000 1.053 111 F CA -0.462 57.515 58.000 -0.039 0.000 1.191 111 F CB -0.867 38.103 39.000 -0.050 0.000 1.806 111 F HN 0.245 nan 8.300 nan 0.000 0.529 112 T N -2.248 112.428 114.554 0.203 0.000 2.802 112 T HA 0.508 4.868 4.350 0.016 0.000 0.311 112 T C 0.511 175.279 174.700 0.114 0.000 1.405 112 T CA -0.137 62.006 62.100 0.071 0.000 1.016 112 T CB 1.337 70.226 68.868 0.035 0.000 1.352 112 T HN 0.847 nan 8.240 nan 0.000 0.498 113 A N 1.113 123.968 122.820 0.059 0.000 1.958 113 A HA 0.047 4.376 4.320 0.016 0.000 0.221 113 A C 2.364 179.984 177.584 0.061 0.000 1.178 113 A CA 2.740 54.812 52.037 0.058 0.000 0.642 113 A CB -1.068 17.947 19.000 0.026 0.000 0.816 113 A HN 1.026 nan 8.150 nan 0.000 0.453 114 A N -1.574 121.276 122.820 0.050 0.000 1.898 114 A HA 0.023 4.352 4.320 0.016 0.000 0.214 114 A C 2.308 179.922 177.584 0.050 0.000 1.183 114 A CA 2.056 54.120 52.037 0.045 0.000 0.622 114 A CB -1.082 17.937 19.000 0.032 0.000 0.824 114 A HN 0.421 nan 8.150 nan 0.000 0.444 115 T N 0.331 114.921 114.554 0.060 0.000 2.643 115 T HA -0.136 4.224 4.350 0.016 0.000 0.264 115 T C 1.839 176.552 174.700 0.021 0.000 1.045 115 T CA 1.563 63.688 62.100 0.043 0.000 1.155 115 T CB -0.457 68.450 68.868 0.065 0.000 0.863 115 T HN 0.218 nan 8.240 nan 0.000 0.420 116 L N 1.601 122.857 121.223 0.055 0.000 2.051 116 L HA -0.138 4.212 4.340 0.016 0.000 0.214 116 L C 2.496 179.362 176.870 -0.005 0.000 1.076 116 L CA 1.867 56.700 54.840 -0.011 0.000 0.758 116 L CB -0.785 41.308 42.059 0.057 0.000 0.890 116 L HN 0.346 nan 8.230 nan 0.000 0.433 117 E N -0.367 119.865 120.200 0.053 0.000 2.023 117 E HA -0.332 4.028 4.350 0.016 0.000 0.196 117 E C 2.065 178.708 176.600 0.072 0.000 1.003 117 E CA 1.813 58.269 56.400 0.092 0.000 0.809 117 E CB -0.321 29.432 29.700 0.089 0.000 0.755 117 E HN 0.703 nan 8.360 nan 0.000 0.449 118 E N 0.367 120.597 120.200 0.050 0.000 2.065 118 E HA -0.271 4.088 4.350 0.016 0.000 0.201 118 E C 2.087 178.708 176.600 0.034 0.000 1.016 118 E CA 1.722 58.148 56.400 0.044 0.000 0.818 118 E CB -0.037 29.680 29.700 0.029 0.000 0.749 118 E HN 0.075 nan 8.360 nan 0.000 0.453 119 K N 0.036 120.435 120.400 -0.002 0.000 2.057 119 K HA -0.114 4.216 4.320 0.016 0.000 0.206 119 K C 2.302 178.882 176.600 -0.032 0.000 1.050 119 K CA 0.617 56.894 56.287 -0.017 0.000 0.935 119 K CB -0.433 32.027 32.500 -0.067 0.000 0.715 119 K HN 0.191 nan 8.250 nan 0.000 0.439 120 L N 2.098 123.267 121.223 -0.090 0.000 1.989 120 L HA -0.208 4.141 4.340 0.016 0.000 0.211 120 L C 1.862 178.682 176.870 -0.082 0.000 1.071 120 L CA 1.661 56.347 54.840 -0.257 0.000 0.749 120 L CB -0.974 40.937 42.059 -0.246 0.000 0.890 120 L HN 0.171 nan 8.230 nan 0.000 0.431 121 N N -0.656 118.113 118.700 0.114 0.000 2.149 121 N HA -0.167 4.583 4.740 0.016 0.000 0.188 121 N C 1.738 177.351 175.510 0.172 0.000 1.019 121 N CA 0.919 54.098 53.050 0.215 0.000 0.857 121 N CB -0.140 38.447 38.487 0.167 0.000 0.997 121 N HN 0.306 nan 8.380 nan 0.000 0.426 122 K N 0.891 121.354 120.400 0.105 0.000 1.973 122 K HA -0.028 4.301 4.320 0.016 0.000 0.212 122 K C 2.220 178.885 176.600 0.109 0.000 1.047 122 K CA 0.684 57.028 56.287 0.094 0.000 0.937 122 K CB -0.726 31.816 32.500 0.070 0.000 0.721 122 K HN 0.202 nan 8.250 nan 0.000 0.440 123 I N 0.594 121.216 120.570 0.086 0.000 2.118 123 I HA -0.318 3.862 4.170 0.016 0.000 0.241 123 I C 2.358 178.581 176.117 0.177 0.000 1.070 123 I CA 1.374 62.723 61.300 0.081 0.000 1.327 123 I CB -0.318 37.717 38.000 0.059 0.000 1.034 123 I HN -0.007 nan 8.210 nan 0.000 0.405 124 F N 1.184 121.229 119.950 0.158 0.000 2.192 124 F HA -0.230 4.303 4.527 0.010 0.000 0.301 124 F C 2.488 178.338 175.800 0.083 0.000 1.079 124 F CA 1.392 59.471 58.000 0.131 0.000 1.303 124 F CB -0.835 38.249 39.000 0.140 0.000 1.024 124 F HN 0.195 nan 8.300 nan 0.000 0.494 125 E N 0.100 120.455 120.200 0.259 0.000 2.028 125 E HA -0.164 4.196 4.350 0.016 0.000 0.190 125 E C 1.298 177.967 176.600 0.115 0.000 0.984 125 E CA 0.933 57.426 56.400 0.154 0.000 0.800 125 E CB -0.236 29.537 29.700 0.122 0.000 0.758 125 E HN 0.322 nan 8.360 nan 0.000 0.448 126 K N 1.137 121.598 120.400 0.102 0.000 3.000 126 K HA 0.077 4.406 4.320 0.016 0.000 0.265 126 K C 0.393 177.032 176.600 0.066 0.000 1.260 126 K CA 0.303 56.630 56.287 0.068 0.000 1.209 126 K CB -0.023 32.507 32.500 0.050 0.000 1.484 126 K HN 0.113 nan 8.250 nan 0.000 0.283 127 L N -0.170 121.102 121.223 0.082 0.000 3.520 127 L HA 0.319 4.669 4.340 0.016 0.000 0.323 127 L C 0.376 177.278 176.870 0.054 0.000 1.246 127 L CA -0.458 54.427 54.840 0.075 0.000 1.085 127 L CB 1.324 43.466 42.059 0.139 0.000 1.477 127 L HN 0.620 nan 8.230 nan 0.000 0.624 128 G N -0.761 108.067 108.800 0.046 0.000 2.706 128 G HA2 0.410 4.379 3.960 0.016 0.000 0.307 128 G HA3 0.410 4.379 3.960 0.016 0.000 0.307 128 G C -0.995 173.921 174.900 0.025 0.000 1.307 128 G CA -0.670 44.448 45.100 0.030 0.000 0.790 128 G HN -0.185 nan 8.290 nan 0.000 0.503 129 M N 0.000 119.611 119.600 0.019 0.000 2.572 129 M HA 0.000 4.489 4.480 0.016 0.000 0.227 129 M CA 0.000 55.309 55.300 0.016 0.000 0.988 129 M CB 0.000 32.607 32.600 0.012 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411