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 3ns1_1_J DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 A N 1.049 123.870 122.820 0.001 0.000 2.374 3 A HA 0.687 5.007 4.320 -0.000 0.000 0.305 3 A C -0.735 176.849 177.584 -0.001 0.000 1.053 3 A CA -0.608 51.428 52.037 -0.001 0.000 0.726 3 A CB 1.147 20.151 19.000 0.006 0.000 1.229 3 A HN 0.326 nan 8.150 nan 0.000 0.431 4 D N 1.395 121.786 120.400 -0.014 0.000 2.344 4 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 4 D C -0.144 176.156 176.300 0.001 0.000 1.134 4 D CA 0.326 54.313 54.000 -0.021 0.000 0.930 4 D CB 0.996 41.756 40.800 -0.066 0.000 1.175 4 D HN 0.594 nan 8.370 nan 0.000 0.437 5 E N 0.525 120.739 120.200 0.024 0.000 2.301 5 E HA 0.264 4.614 4.350 -0.000 0.000 0.275 5 E C -0.489 176.181 176.600 0.116 0.000 1.030 5 E CA -0.657 55.783 56.400 0.068 0.000 0.852 5 E CB 1.450 31.201 29.700 0.084 0.000 1.060 5 E HN 0.133 nan 8.360 nan 0.000 0.401 6 L N 3.411 124.730 121.223 0.160 0.000 2.289 6 L HA 0.319 4.659 4.340 -0.000 0.000 0.285 6 L C -1.232 175.828 176.870 0.318 0.000 1.049 6 L CA -0.496 54.534 54.840 0.317 0.000 0.804 6 L CB 1.393 43.603 42.059 0.253 0.000 1.195 6 L HN 0.261 nan 8.230 nan 0.000 0.428 7 V N 6.838 126.991 119.914 0.398 0.000 2.443 7 V HA 0.559 4.679 4.120 -0.000 0.000 0.293 7 V C -0.401 175.790 176.094 0.161 0.000 1.021 7 V CA -0.395 61.968 62.300 0.104 0.000 0.848 7 V CB 0.938 32.815 31.823 0.089 0.000 0.998 7 V HN 0.744 nan 8.190 nan 0.000 0.424 8 F N 2.565 122.479 119.950 -0.060 0.000 2.824 8 F HA 0.906 5.433 4.527 -0.000 0.000 0.330 8 F C -1.648 174.092 175.800 -0.099 0.000 1.175 8 F CA -1.521 56.498 58.000 0.031 0.000 0.974 8 F CB 1.495 40.513 39.000 0.031 0.000 1.430 8 F HN 0.214 nan 8.300 nan 0.000 0.507 9 F N 0.910 120.969 119.950 0.181 0.000 2.529 9 F HA 0.693 5.220 4.527 -0.000 0.000 0.320 9 F C -0.837 175.048 175.800 0.143 0.000 1.118 9 F CA -1.126 56.906 58.000 0.053 0.000 0.915 9 F CB 2.333 41.349 39.000 0.026 0.000 1.161 9 F HN 0.332 nan 8.300 nan 0.000 0.445 10 V N 3.847 123.864 119.914 0.171 0.000 2.443 10 V HA 0.303 4.423 4.120 -0.000 0.000 0.293 10 V C -0.441 175.720 176.094 0.112 0.000 1.021 10 V CA -1.246 61.152 62.300 0.164 0.000 0.848 10 V CB 1.430 33.344 31.823 0.153 0.000 0.998 10 V HN 0.820 nan 8.190 nan 0.000 0.424 11 N N 4.071 122.830 118.700 0.099 0.000 2.727 11 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 11 N C 1.180 176.742 175.510 0.086 0.000 1.048 11 N CA 1.558 54.646 53.050 0.062 0.000 0.714 11 N CB -1.030 37.473 38.487 0.027 0.000 0.959 11 N HN 1.563 nan 8.380 nan 0.000 0.544 12 G N -1.411 107.479 108.800 0.149 0.000 2.159 12 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 12 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 12 G C 0.024 175.084 174.900 0.268 0.000 0.977 12 G CA 0.902 46.112 45.100 0.184 0.000 0.652 12 G HN 0.663 nan 8.290 nan 0.000 0.531 13 K N 0.222 120.741 120.400 0.197 0.000 2.270 13 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 13 K C 0.074 176.512 176.600 -0.271 0.000 0.936 13 K CA -0.915 55.395 56.287 0.038 0.000 0.809 13 K CB 1.042 33.534 32.500 -0.014 0.000 1.131 13 K HN 0.099 nan 8.250 nan 0.000 0.427 14 K N 2.969 123.060 120.400 -0.515 0.000 2.276 14 K HA 0.229 4.549 4.320 -0.000 0.000 0.283 14 K C -1.188 175.032 176.600 -0.633 0.000 1.044 14 K CA -0.514 55.142 56.287 -1.051 0.000 0.944 14 K CB 0.889 32.856 32.500 -0.889 0.000 1.012 14 K HN 0.283 nan 8.250 nan 0.000 0.472 15 V N 5.282 124.748 119.914 -0.746 0.000 2.357 15 V HA 0.232 4.351 4.120 -0.000 0.000 0.284 15 V C -0.598 175.170 176.094 -0.542 0.000 1.018 15 V CA -0.932 60.995 62.300 -0.622 0.000 0.841 15 V CB 1.552 32.824 31.823 -0.919 0.000 0.991 15 V HN 0.511 nan 8.190 nan 0.000 0.437 16 V N 3.858 123.599 119.914 -0.289 0.000 2.275 16 V HA 0.367 4.487 4.120 -0.000 0.000 0.272 16 V C -0.001 176.058 176.094 -0.058 0.000 1.028 16 V CA -0.596 61.615 62.300 -0.148 0.000 0.810 16 V CB 1.231 32.999 31.823 -0.093 0.000 1.043 16 V HN 0.902 nan 8.190 nan 0.000 0.453 17 E N 3.849 124.042 120.200 -0.012 0.000 2.130 17 E HA 0.296 4.646 4.350 -0.000 0.000 0.284 17 E C 0.666 177.312 176.600 0.076 0.000 1.018 17 E CA 0.013 56.459 56.400 0.077 0.000 0.817 17 E CB 1.197 30.975 29.700 0.131 0.000 1.078 17 E HN 0.506 nan 8.360 nan 0.000 0.396 18 K N 3.165 123.605 120.400 0.066 0.000 2.356 18 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 18 K C -0.002 176.629 176.600 0.053 0.000 1.037 18 K CA 0.231 56.548 56.287 0.051 0.000 1.014 18 K CB 0.455 32.976 32.500 0.035 0.000 0.815 18 K HN 0.380 nan 8.250 nan 0.000 0.507 19 N N 1.043 119.784 118.700 0.068 0.000 2.610 19 N HA 0.146 4.886 4.740 -0.000 0.000 0.307 19 N C -1.153 174.404 175.510 0.078 0.000 1.813 19 N CA -0.074 53.013 53.050 0.062 0.000 0.901 19 N CB 1.486 40.005 38.487 0.053 0.000 1.354 19 N HN 0.023 nan 8.380 nan 0.000 0.491 20 A N 0.798 123.666 122.820 0.081 0.000 2.567 20 A HA -0.016 4.304 4.320 -0.000 0.000 0.240 20 A C 0.298 177.918 177.584 0.060 0.000 1.053 20 A CA 0.518 52.603 52.037 0.081 0.000 0.755 20 A CB 0.329 19.365 19.000 0.061 0.000 0.978 20 A HN 0.271 nan 8.150 nan 0.000 0.507 21 D N 2.971 123.411 120.400 0.067 0.000 2.233 21 D HA 0.365 5.005 4.640 -0.000 0.000 0.240 21 D C -1.813 174.508 176.300 0.035 0.000 1.074 21 D CA -1.801 52.229 54.000 0.049 0.000 0.838 21 D CB 1.640 42.474 40.800 0.057 0.000 1.124 21 D HN 0.149 nan 8.370 nan 0.000 0.475 22 P HA -0.091 nan 4.420 nan 0.000 0.219 22 P C 0.545 177.851 177.300 0.011 0.000 1.146 22 P CA 1.000 64.105 63.100 0.008 0.000 0.808 22 P CB 0.358 32.060 31.700 0.004 0.000 0.779 23 E N -1.488 118.724 120.200 0.020 0.000 2.482 23 E HA -0.003 4.346 4.350 -0.000 0.000 0.196 23 E C 0.067 176.687 176.600 0.032 0.000 1.047 23 E CA 0.357 56.771 56.400 0.023 0.000 0.869 23 E CB -0.346 29.369 29.700 0.025 0.000 0.836 23 E HN 0.226 nan 8.360 nan 0.000 0.520 24 T N 2.243 116.823 114.554 0.044 0.000 2.779 24 T HA 0.072 4.422 4.350 -0.000 0.000 0.296 24 T C 0.376 175.107 174.700 0.051 0.000 0.938 24 T CA -0.226 61.916 62.100 0.071 0.000 1.119 24 T CB 0.839 69.782 68.868 0.125 0.000 0.891 24 T HN 0.150 nan 8.240 nan 0.000 0.526 25 T N 1.602 116.191 114.554 0.059 0.000 2.868 25 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 25 T C 1.365 176.102 174.700 0.061 0.000 1.028 25 T CA -0.961 61.164 62.100 0.042 0.000 1.059 25 T CB 0.660 69.554 68.868 0.044 0.000 0.991 25 T HN 0.281 nan 8.240 nan 0.000 0.531 26 L N 1.897 123.132 121.223 0.021 0.000 2.056 26 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 26 L C 2.218 179.148 176.870 0.101 0.000 1.078 26 L CA 1.528 56.386 54.840 0.030 0.000 0.749 26 L CB -1.364 40.672 42.059 -0.038 0.000 0.901 26 L HN 0.801 nan 8.230 nan 0.000 0.433 27 L N 0.268 121.532 121.223 0.068 0.000 1.990 27 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 27 L C 2.514 179.433 176.870 0.082 0.000 1.072 27 L CA 2.346 57.225 54.840 0.066 0.000 0.755 27 L CB -1.127 40.962 42.059 0.049 0.000 0.889 27 L HN 0.300 nan 8.230 nan 0.000 0.432 28 A N -1.898 120.976 122.820 0.090 0.000 1.972 28 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 28 A C 2.268 179.917 177.584 0.108 0.000 1.169 28 A CA 1.824 53.912 52.037 0.086 0.000 0.635 28 A CB -1.119 17.930 19.000 0.082 0.000 0.810 28 A HN 0.662 nan 8.150 nan 0.000 0.446 29 Y N 0.224 120.551 120.300 0.044 0.000 2.220 29 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 29 Y C 2.025 177.966 175.900 0.069 0.000 1.129 29 Y CA 1.692 59.834 58.100 0.070 0.000 1.161 29 Y CB -0.107 38.418 38.460 0.108 0.000 0.997 29 Y HN 0.216 nan 8.280 nan 0.000 0.522 30 L N -0.534 120.816 121.223 0.210 0.000 2.056 30 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 30 L C 2.475 179.363 176.870 0.030 0.000 1.078 30 L CA 1.417 56.334 54.840 0.127 0.000 0.749 30 L CB -0.481 41.648 42.059 0.116 0.000 0.901 30 L HN 0.135 nan 8.230 nan 0.000 0.433 31 R N -0.256 120.257 120.500 0.023 0.000 2.062 31 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 31 R C 2.260 178.544 176.300 -0.027 0.000 1.128 31 R CA 1.080 57.180 56.100 0.000 0.000 0.960 31 R CB -0.091 30.217 30.300 0.013 0.000 0.855 31 R HN 0.279 nan 8.270 nan 0.000 0.432 32 R N -0.442 120.031 120.500 -0.046 0.000 2.282 32 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 32 R C 1.946 178.168 176.300 -0.130 0.000 0.909 32 R CA 0.117 56.178 56.100 -0.064 0.000 1.039 32 R CB 0.448 30.726 30.300 -0.036 0.000 1.015 32 R HN -0.087 nan 8.270 nan 0.000 0.513 33 K N 0.446 120.700 120.400 -0.244 0.000 2.262 33 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 33 K C 1.488 177.913 176.600 -0.292 0.000 1.058 33 K CA 0.761 56.818 56.287 -0.382 0.000 0.974 33 K CB 0.535 32.498 32.500 -0.896 0.000 0.910 33 K HN 0.110 nan 8.250 nan 0.000 0.484 34 L N -0.653 120.432 121.223 -0.229 0.000 2.638 34 L HA 0.220 4.560 4.340 -0.000 0.000 0.232 34 L C 0.861 177.693 176.870 -0.062 0.000 1.099 34 L CA 0.456 55.227 54.840 -0.116 0.000 0.883 34 L CB 0.484 42.523 42.059 -0.034 0.000 1.136 34 L HN 0.335 nan 8.230 nan 0.000 0.492 35 G N 1.333 110.097 108.800 -0.060 0.000 2.160 35 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 35 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 35 G C 0.049 174.936 174.900 -0.021 0.000 1.008 35 G CA -0.108 44.970 45.100 -0.037 0.000 0.724 35 G HN 0.233 nan 8.290 nan 0.000 0.514 36 L N -0.112 121.104 121.223 -0.012 0.000 2.288 36 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 36 L C 1.475 178.339 176.870 -0.010 0.000 1.072 36 L CA -0.689 54.148 54.840 -0.006 0.000 0.862 36 L CB 1.004 43.068 42.059 0.007 0.000 1.245 36 L HN 0.098 nan 8.230 nan 0.000 0.432 37 R N 1.422 121.912 120.500 -0.017 0.000 2.356 37 R HA 0.096 4.435 4.340 -0.000 0.000 0.234 37 R C 1.951 178.222 176.300 -0.050 0.000 0.929 37 R CA 0.279 56.365 56.100 -0.024 0.000 1.084 37 R CB 0.305 30.598 30.300 -0.012 0.000 1.105 37 R HN 0.816 nan 8.270 nan 0.000 0.515 38 G N 0.474 109.244 108.800 -0.049 0.000 2.446 38 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 38 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 38 G C 0.558 175.394 174.900 -0.106 0.000 1.168 38 G CA 0.684 45.740 45.100 -0.073 0.000 0.771 38 G HN 0.228 nan 8.290 nan 0.000 0.551 39 T N 2.220 116.727 114.554 -0.078 0.000 2.851 39 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 39 T C -0.056 174.583 174.700 -0.102 0.000 0.977 39 T CA -0.054 61.999 62.100 -0.077 0.000 1.126 39 T CB 1.386 70.237 68.868 -0.029 0.000 0.916 39 T HN 0.009 nan 8.240 nan 0.000 0.529 40 K N 2.026 122.337 120.400 -0.148 0.000 2.281 40 K HA 0.516 4.836 4.320 -0.000 0.000 0.242 40 K C -0.782 175.803 176.600 -0.024 0.000 0.971 40 K CA -1.129 55.038 56.287 -0.201 0.000 0.834 40 K CB 2.228 34.340 32.500 -0.647 0.000 1.181 40 K HN 0.375 nan 8.250 nan 0.000 0.435 41 L N 1.003 122.284 121.223 0.096 0.000 2.265 41 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 41 L C 0.712 177.728 176.870 0.243 0.000 1.033 41 L CA 0.523 55.448 54.840 0.143 0.000 0.814 41 L CB 1.049 43.182 42.059 0.123 0.000 1.203 41 L HN 0.836 nan 8.230 nan 0.000 0.423 42 G N 2.338 111.250 108.800 0.187 0.000 2.747 42 G HA2 0.069 4.029 3.960 -0.000 0.000 0.202 42 G HA3 0.069 4.029 3.960 -0.000 0.000 0.202 42 G C 0.815 175.782 174.900 0.111 0.000 1.090 42 G CA 0.740 45.956 45.100 0.192 0.000 0.779 42 G HN 0.869 nan 8.290 nan 0.000 0.535 43 C N -3.617 115.736 119.300 0.088 0.000 4.673 43 C HA 0.555 5.015 4.460 -0.000 0.000 0.528 43 C C 2.037 177.059 174.990 0.053 0.000 1.406 43 C CA 0.660 59.716 59.018 0.064 0.000 2.438 43 C CB 0.322 28.098 27.740 0.060 0.000 3.494 43 C HN 1.492 nan 8.230 nan 0.000 0.537 44 G N 2.555 111.388 108.800 0.055 0.000 2.162 44 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 44 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 44 G C 0.183 175.106 174.900 0.039 0.000 0.976 44 G CA 1.175 46.302 45.100 0.046 0.000 0.655 44 G HN 1.167 nan 8.290 nan 0.000 0.533 45 E N -1.704 118.520 120.200 0.040 0.000 2.876 45 E HA 0.468 4.818 4.350 -0.000 0.000 0.208 45 E C 1.338 177.960 176.600 0.036 0.000 0.981 45 E CA 0.192 56.612 56.400 0.034 0.000 1.174 45 E CB 0.336 30.054 29.700 0.031 0.000 1.047 45 E HN 1.526 nan 8.360 nan 0.000 0.477 46 G N 0.337 109.162 108.800 0.042 0.000 2.157 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 46 G C 0.848 175.777 174.900 0.048 0.000 0.979 46 G CA 0.004 45.130 45.100 0.043 0.000 0.650 46 G HN 0.608 nan 8.290 nan 0.000 0.529 47 G N -0.809 108.022 108.800 0.052 0.000 3.020 47 G HA2 0.300 4.259 3.960 -0.000 0.000 0.217 47 G HA3 0.300 4.259 3.960 -0.000 0.000 0.217 47 G C 1.617 176.560 174.900 0.071 0.000 1.144 47 G CA 1.729 46.862 45.100 0.056 0.000 0.760 47 G HN 1.485 nan 8.290 nan 0.000 0.548 48 C N -2.588 116.759 119.300 0.078 0.000 2.964 48 C HA 0.570 5.030 4.460 -0.000 0.000 0.358 48 C C 2.281 177.333 174.990 0.104 0.000 1.289 48 C CA 0.747 59.822 59.018 0.095 0.000 1.856 48 C CB 0.087 27.886 27.740 0.099 0.000 2.488 48 C HN 1.066 nan 8.230 nan 0.000 0.604 49 G N 1.163 110.018 108.800 0.091 0.000 2.184 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 49 G C 1.322 176.268 174.900 0.075 0.000 0.975 49 G CA 0.886 46.041 45.100 0.090 0.000 0.642 49 G HN 1.611 nan 8.290 nan 0.000 0.536 50 A N -0.167 122.698 122.820 0.074 0.000 2.194 50 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 50 A C 2.415 179.997 177.584 -0.005 0.000 1.162 50 A CA 2.447 54.505 52.037 0.036 0.000 0.674 50 A CB -0.954 18.093 19.000 0.077 0.000 0.789 50 A HN 1.948 nan 8.150 nan 0.000 0.470 51 C N -2.812 116.501 119.300 0.023 0.000 2.881 51 C HA 0.414 4.874 4.460 -0.000 0.000 0.290 51 C C 0.718 175.719 174.990 0.019 0.000 1.362 51 C CA -0.391 58.634 59.018 0.012 0.000 1.757 51 C CB -1.789 25.968 27.740 0.028 0.000 2.265 51 C HN 0.286 nan 8.230 nan 0.000 0.600 52 T N 3.016 117.587 114.554 0.028 0.000 2.902 52 T HA 0.416 4.766 4.350 -0.000 0.000 0.301 52 T C 0.392 175.100 174.700 0.015 0.000 1.012 52 T CA 0.753 62.874 62.100 0.035 0.000 1.151 52 T CB 0.677 69.581 68.868 0.059 0.000 0.946 52 T HN 0.865 nan 8.240 nan 0.000 0.542 53 V N 1.617 121.536 119.914 0.008 0.000 3.126 53 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 53 V C -0.438 175.637 176.094 -0.030 0.000 1.138 53 V CA -1.474 60.818 62.300 -0.014 0.000 1.034 53 V CB 2.239 34.052 31.823 -0.017 0.000 1.075 53 V HN 0.845 nan 8.190 nan 0.000 0.442 54 M N 2.232 121.806 119.600 -0.043 0.000 2.300 54 M HA 0.608 5.088 4.480 -0.000 0.000 0.348 54 M C -1.586 174.618 176.300 -0.159 0.000 1.151 54 M CA -0.635 54.616 55.300 -0.081 0.000 1.046 54 M CB 1.328 33.926 32.600 -0.003 0.000 1.647 54 M HN 0.710 nan 8.290 nan 0.000 0.451 55 L N 3.143 124.140 121.223 -0.377 0.000 2.317 55 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 55 L C -0.540 176.064 176.870 -0.443 0.000 1.024 55 L CA -0.559 53.986 54.840 -0.493 0.000 0.810 55 L CB 2.097 43.661 42.059 -0.824 0.000 1.240 55 L HN 0.687 nan 8.230 nan 0.000 0.427 56 S N 2.341 117.941 115.700 -0.168 0.000 2.532 56 S HA 0.647 5.117 4.470 -0.000 0.000 0.299 56 S C -0.947 173.649 174.600 -0.006 0.000 1.105 56 S CA -0.808 57.376 58.200 -0.027 0.000 1.018 56 S CB 1.975 65.275 63.200 0.168 0.000 1.021 56 S HN 0.640 nan 8.310 nan 0.000 0.483 57 K N 1.010 121.416 120.400 0.010 0.000 2.532 57 K HA 0.490 4.810 4.320 -0.000 0.000 0.265 57 K C -1.725 174.909 176.600 0.056 0.000 0.948 57 K CA -0.978 55.350 56.287 0.068 0.000 0.842 57 K CB 1.031 33.602 32.500 0.118 0.000 1.392 57 K HN 0.477 nan 8.250 nan 0.000 0.436 58 Y N 2.007 122.301 120.300 -0.010 0.000 2.393 58 Y HA 0.161 4.711 4.550 -0.000 0.000 0.338 58 Y C -0.476 175.426 175.900 0.004 0.000 1.029 58 Y CA -0.232 57.857 58.100 -0.019 0.000 1.239 58 Y CB 1.017 39.465 38.460 -0.020 0.000 1.170 58 Y HN 0.735 nan 8.280 nan 0.000 0.515 59 D N 7.053 127.075 120.400 -0.631 0.000 2.422 59 D HA 0.075 4.715 4.640 -0.000 0.000 0.227 59 D C 0.994 177.008 176.300 -0.476 0.000 1.190 59 D CA 0.084 53.843 54.000 -0.402 0.000 0.905 59 D CB 0.484 41.102 40.800 -0.303 0.000 1.034 59 D HN 0.740 nan 8.370 nan 0.000 0.507 60 R N 2.338 122.770 120.500 -0.114 0.000 2.165 60 R HA -0.223 4.117 4.340 -0.000 0.000 0.254 60 R C 1.679 177.974 176.300 -0.008 0.000 1.153 60 R CA 1.039 57.187 56.100 0.080 0.000 0.971 60 R CB -0.468 29.905 30.300 0.122 0.000 0.878 60 R HN 0.458 nan 8.270 nan 0.000 0.449 61 L N 1.097 122.283 121.223 -0.061 0.000 1.947 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 61 L C 2.312 179.122 176.870 -0.099 0.000 1.098 61 L CA 1.558 56.363 54.840 -0.059 0.000 0.767 61 L CB -0.742 41.285 42.059 -0.054 0.000 0.891 61 L HN 0.094 nan 8.230 nan 0.000 0.436 62 Q N -0.543 119.174 119.800 -0.139 0.000 2.290 62 Q HA -0.297 4.043 4.340 -0.000 0.000 0.211 62 Q C 0.942 176.848 176.000 -0.157 0.000 0.991 62 Q CA 1.597 57.315 55.803 -0.142 0.000 0.893 62 Q CB -0.359 28.286 28.738 -0.154 0.000 0.913 62 Q HN 0.817 nan 8.270 nan 0.000 0.428 63 D N -1.214 119.034 120.400 -0.254 0.000 2.553 63 D HA -0.175 4.465 4.640 -0.000 0.000 0.178 63 D C -0.124 175.985 176.300 -0.319 0.000 0.951 63 D CA 1.593 55.470 54.000 -0.206 0.000 1.015 63 D CB -0.970 39.823 40.800 -0.011 0.000 1.069 63 D HN 0.245 nan 8.370 nan 0.000 0.463 64 K N 0.445 120.629 120.400 -0.360 0.000 2.106 64 K HA 0.598 4.918 4.320 -0.000 0.000 0.246 64 K C 0.490 176.896 176.600 -0.323 0.000 0.987 64 K CA -0.730 55.416 56.287 -0.235 0.000 0.904 64 K CB 0.867 33.279 32.500 -0.146 0.000 1.071 64 K HN 0.119 nan 8.250 nan 0.000 0.453 65 I N 4.690 125.192 120.570 -0.113 0.000 2.396 65 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 65 I C 0.319 176.251 176.117 -0.309 0.000 1.056 65 I CA -0.321 60.891 61.300 -0.147 0.000 1.365 65 I CB 0.207 38.160 38.000 -0.078 0.000 1.407 65 I HN 0.445 nan 8.210 nan 0.000 0.509 66 I N 3.661 124.051 120.570 -0.301 0.000 2.493 66 I HA 0.482 4.652 4.170 -0.000 0.000 0.298 66 I C -0.591 175.313 176.117 -0.356 0.000 0.998 66 I CA -0.629 60.510 61.300 -0.268 0.000 1.137 66 I CB 1.596 39.578 38.000 -0.029 0.000 1.310 66 I HN 0.412 nan 8.210 nan 0.000 0.445 67 H N 6.352 125.451 119.070 0.048 0.000 2.539 67 H HA 0.554 5.110 4.556 -0.000 0.000 0.332 67 H C -1.144 174.221 175.328 0.063 0.000 1.031 67 H CA -0.547 55.486 56.048 -0.026 0.000 1.206 67 H CB 1.509 31.231 29.762 -0.066 0.000 1.446 67 H HN 0.714 nan 8.280 nan 0.000 0.496 68 F N -0.116 119.874 119.950 0.067 0.000 2.599 68 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 68 F C -0.070 175.744 175.800 0.023 0.000 1.076 68 F CA -1.260 56.752 58.000 0.019 0.000 0.937 68 F CB 1.157 40.152 39.000 -0.009 0.000 1.282 68 F HN 0.349 nan 8.300 nan 0.000 0.460 69 S N 1.639 117.441 115.700 0.170 0.000 2.632 69 S HA 0.918 5.387 4.470 -0.000 0.000 0.267 69 S C -0.448 174.260 174.600 0.180 0.000 1.276 69 S CA 0.052 58.306 58.200 0.090 0.000 0.998 69 S CB 1.331 64.569 63.200 0.063 0.000 0.953 69 S HN 1.879 nan 8.310 nan 0.000 0.547 70 A N 1.346 124.227 122.820 0.101 0.000 2.594 70 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 70 A C -1.355 176.269 177.584 0.067 0.000 1.056 70 A CA -1.015 51.093 52.037 0.119 0.000 0.693 70 A CB 0.791 19.880 19.000 0.148 0.000 1.278 70 A HN 0.738 nan 8.150 nan 0.000 0.408 71 N N 1.640 120.379 118.700 0.066 0.000 2.415 71 N HA 0.354 5.094 4.740 -0.000 0.000 0.246 71 N C 1.227 176.759 175.510 0.038 0.000 1.078 71 N CA 0.584 53.664 53.050 0.050 0.000 0.942 71 N CB 1.615 40.132 38.487 0.050 0.000 1.140 71 N HN 0.812 nan 8.380 nan 0.000 0.501 72 A N 1.730 124.567 122.820 0.029 0.000 2.076 72 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 72 A C 2.258 179.858 177.584 0.027 0.000 1.160 72 A CA 1.369 53.419 52.037 0.022 0.000 0.653 72 A CB -0.623 18.390 19.000 0.022 0.000 0.801 72 A HN 0.863 nan 8.150 nan 0.000 0.455 73 C N -2.085 117.235 119.300 0.034 0.000 2.448 73 C HA 0.258 4.718 4.460 -0.000 0.000 0.280 73 C C 2.041 177.050 174.990 0.031 0.000 1.398 73 C CA 0.760 59.800 59.018 0.037 0.000 1.774 73 C CB -1.409 26.357 27.740 0.043 0.000 1.888 73 C HN 0.453 nan 8.230 nan 0.000 0.519 74 L N 0.742 121.982 121.223 0.028 0.000 2.638 74 L HA 0.352 4.692 4.340 -0.000 0.000 0.232 74 L C 1.568 178.446 176.870 0.014 0.000 1.099 74 L CA 0.265 55.119 54.840 0.023 0.000 0.883 74 L CB -0.283 41.791 42.059 0.025 0.000 1.136 74 L HN 0.224 nan 8.230 nan 0.000 0.492 75 A N 1.723 124.549 122.820 0.010 0.000 2.395 75 A HA 0.447 4.767 4.320 -0.000 0.000 0.286 75 A C -2.345 175.220 177.584 -0.031 0.000 1.193 75 A CA -1.126 50.907 52.037 -0.007 0.000 0.852 75 A CB -0.506 18.488 19.000 -0.011 0.000 1.118 75 A HN -0.088 nan 8.150 nan 0.000 0.524 76 P HA 0.100 nan 4.420 nan 0.000 0.271 76 P C 1.184 178.419 177.300 -0.107 0.000 1.220 76 P CA -0.299 62.773 63.100 -0.048 0.000 0.768 76 P CB 0.494 32.176 31.700 -0.031 0.000 0.848 77 I N 0.055 120.536 120.570 -0.148 0.000 2.423 77 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 77 I C 1.139 177.112 176.117 -0.239 0.000 1.151 77 I CA 1.488 62.602 61.300 -0.309 0.000 1.421 77 I CB -0.945 36.828 38.000 -0.378 0.000 1.079 77 I HN 0.162 nan 8.210 nan 0.000 0.431 78 C N 1.890 121.121 119.300 -0.114 0.000 2.437 78 C HA -0.052 4.408 4.460 -0.000 0.000 0.283 78 C C 2.753 177.715 174.990 -0.045 0.000 1.424 78 C CA 1.406 60.389 59.018 -0.059 0.000 1.782 78 C CB -1.747 25.973 27.740 -0.034 0.000 1.833 78 C HN 0.721 nan 8.230 nan 0.000 0.532 79 T N -2.137 112.381 114.554 -0.059 0.000 3.129 79 T HA 0.202 4.552 4.350 -0.000 0.000 0.251 79 T C 0.874 175.560 174.700 -0.022 0.000 1.117 79 T CA 0.589 62.672 62.100 -0.028 0.000 1.034 79 T CB -0.331 68.526 68.868 -0.018 0.000 0.968 79 T HN 0.505 nan 8.240 nan 0.000 0.526 80 L N 0.258 121.435 121.223 -0.076 0.000 2.857 80 L HA 0.384 4.724 4.340 -0.000 0.000 0.249 80 L C 0.489 177.391 176.870 0.054 0.000 1.172 80 L CA -0.714 54.065 54.840 -0.101 0.000 0.980 80 L CB -0.453 41.365 42.059 -0.402 0.000 1.299 80 L HN 0.267 nan 8.230 nan 0.000 0.535 81 H N 0.768 119.856 119.070 0.029 0.000 3.107 81 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 81 H C 0.324 175.761 175.328 0.183 0.000 0.981 81 H CA 0.531 56.643 56.048 0.107 0.000 1.443 81 H CB 0.099 29.845 29.762 -0.027 0.000 1.479 81 H HN 0.148 nan 8.280 nan 0.000 0.564 82 H N 0.798 119.781 119.070 -0.146 0.000 2.820 82 H HA -0.171 4.385 4.556 -0.000 0.000 0.295 82 H C -0.546 174.833 175.328 0.085 0.000 1.187 82 H CA 0.707 56.745 56.048 -0.016 0.000 1.144 82 H CB -2.182 27.558 29.762 -0.036 0.000 1.354 82 H HN 0.228 nan 8.280 nan 0.000 0.395 83 V N -0.600 119.452 119.914 0.229 0.000 2.713 83 V HA 0.758 4.878 4.120 -0.000 0.000 0.307 83 V C 0.841 177.061 176.094 0.211 0.000 1.052 83 V CA -0.354 62.040 62.300 0.158 0.000 0.967 83 V CB 2.066 33.936 31.823 0.079 0.000 1.019 83 V HN 0.544 nan 8.190 nan 0.000 0.459 84 A N 3.720 126.620 122.820 0.134 0.000 2.276 84 A HA 0.758 5.077 4.320 -0.000 0.000 0.316 84 A C -0.675 176.970 177.584 0.101 0.000 1.229 84 A CA -0.442 51.692 52.037 0.162 0.000 0.851 84 A CB 0.982 20.029 19.000 0.079 0.000 1.165 84 A HN 0.629 nan 8.150 nan 0.000 0.513 85 V N 2.363 122.366 119.914 0.148 0.000 2.427 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 85 V C 0.233 176.366 176.094 0.065 0.000 1.034 85 V CA -0.264 62.083 62.300 0.079 0.000 0.893 85 V CB 1.682 33.573 31.823 0.113 0.000 0.982 85 V HN 0.906 nan 8.190 nan 0.000 0.452 86 T N 3.448 118.010 114.554 0.014 0.000 2.792 86 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 86 T C 0.188 174.862 174.700 -0.044 0.000 0.990 86 T CA -0.432 61.658 62.100 -0.016 0.000 0.960 86 T CB 1.460 70.310 68.868 -0.030 0.000 0.939 86 T HN 0.955 nan 8.240 nan 0.000 0.439 87 T N -0.712 113.811 114.554 -0.051 0.000 2.922 87 T HA 0.456 4.806 4.350 -0.000 0.000 0.281 87 T C 1.515 176.148 174.700 -0.111 0.000 1.005 87 T CA -0.641 61.423 62.100 -0.059 0.000 0.982 87 T CB 1.091 69.944 68.868 -0.025 0.000 1.158 87 T HN 0.189 nan 8.240 nan 0.000 0.566 88 V N 1.368 121.223 119.914 -0.099 0.000 2.407 88 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 88 V C 2.583 178.612 176.094 -0.108 0.000 1.055 88 V CA 2.484 64.713 62.300 -0.119 0.000 1.049 88 V CB -1.041 30.732 31.823 -0.082 0.000 0.662 88 V HN 0.954 nan 8.190 nan 0.000 0.455 89 E N 0.107 120.262 120.200 -0.074 0.000 2.418 89 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 89 E C 2.062 178.626 176.600 -0.060 0.000 1.026 89 E CA 1.144 57.510 56.400 -0.055 0.000 0.862 89 E CB -0.697 28.982 29.700 -0.034 0.000 0.799 89 E HN 0.618 nan 8.360 nan 0.000 0.518 90 G N 2.251 111.000 108.800 -0.084 0.000 2.534 90 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 90 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 90 G C 1.646 176.469 174.900 -0.128 0.000 1.128 90 G CA 0.671 45.718 45.100 -0.088 0.000 0.784 90 G HN 0.467 nan 8.290 nan 0.000 0.542 91 I N -3.478 116.974 120.570 -0.197 0.000 4.018 91 I HA 0.611 4.781 4.170 -0.000 0.000 0.337 91 I C 0.628 176.712 176.117 -0.055 0.000 1.327 91 I CA 0.138 61.294 61.300 -0.240 0.000 1.100 91 I CB 0.767 38.368 38.000 -0.665 0.000 1.025 91 I HN 0.094 nan 8.210 nan 0.000 0.396 92 G N 0.269 109.049 108.800 -0.032 0.000 2.347 92 G HA2 0.391 4.350 3.960 -0.000 0.000 0.303 92 G HA3 0.391 4.350 3.960 -0.000 0.000 0.303 92 G C -1.649 173.253 174.900 0.004 0.000 1.481 92 G CA 0.031 45.143 45.100 0.020 0.000 0.914 92 G HN 0.263 nan 8.290 nan 0.000 0.638 93 S N -1.606 114.101 115.700 0.013 0.000 2.537 93 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 93 S C 1.295 175.902 174.600 0.011 0.000 1.148 93 S CA 0.998 59.202 58.200 0.006 0.000 0.868 93 S CB 1.273 64.473 63.200 0.000 0.000 1.115 93 S HN 2.003 nan 8.310 nan 0.000 0.461 94 T N 1.478 116.037 114.554 0.009 0.000 3.007 94 T HA 0.030 4.380 4.350 -0.000 0.000 0.270 94 T C 1.273 175.977 174.700 0.007 0.000 1.107 94 T CA 0.914 63.020 62.100 0.009 0.000 1.118 94 T CB -0.350 68.523 68.868 0.007 0.000 0.889 94 T HN 0.635 nan 8.240 nan 0.000 0.506 95 K N 0.934 121.337 120.400 0.005 0.000 2.228 95 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 95 K C 2.377 178.980 176.600 0.005 0.000 1.051 95 K CA 1.503 57.792 56.287 0.004 0.000 0.960 95 K CB 0.048 32.549 32.500 0.002 0.000 0.743 95 K HN 0.687 nan 8.250 nan 0.000 0.458 96 T N -2.222 112.336 114.554 0.007 0.000 3.409 96 T HA 0.166 4.516 4.350 -0.000 0.000 0.188 96 T C 0.167 174.873 174.700 0.011 0.000 0.929 96 T CA -0.569 61.536 62.100 0.008 0.000 1.184 96 T CB 0.262 69.135 68.868 0.009 0.000 1.570 96 T HN -0.015 nan 8.240 nan 0.000 0.367 97 R N 0.317 120.826 120.500 0.015 0.000 2.604 97 R HA 0.508 4.848 4.340 -0.000 0.000 0.270 97 R C -1.609 174.710 176.300 0.032 0.000 1.052 97 R CA -0.749 55.362 56.100 0.019 0.000 0.902 97 R CB 1.585 31.894 30.300 0.015 0.000 1.233 97 R HN 0.472 nan 8.270 nan 0.000 0.455 98 L N 3.733 124.978 121.223 0.037 0.000 2.456 98 L HA 0.182 4.521 4.340 -0.000 0.000 0.272 98 L C 1.015 177.940 176.870 0.093 0.000 1.189 98 L CA -0.219 54.659 54.840 0.063 0.000 0.846 98 L CB 0.311 42.406 42.059 0.060 0.000 1.111 98 L HN 0.505 nan 8.230 nan 0.000 0.475 99 H N 4.677 123.768 119.070 0.036 0.000 2.707 99 H HA 0.067 4.623 4.556 -0.000 0.000 0.359 99 H C -1.809 173.594 175.328 0.126 0.000 1.113 99 H CA -1.456 54.633 56.048 0.069 0.000 1.422 99 H CB 1.714 31.500 29.762 0.040 0.000 1.443 99 H HN 0.345 nan 8.280 nan 0.000 0.591 100 P HA -0.195 nan 4.420 nan 0.000 0.217 100 P C 1.774 179.374 177.300 0.500 0.000 1.151 100 P CA 0.920 64.133 63.100 0.188 0.000 0.849 100 P CB 0.231 32.038 31.700 0.178 0.000 0.787 101 V N -0.260 120.083 119.914 0.715 0.000 2.287 101 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 101 V C 2.549 178.937 176.094 0.491 0.000 1.053 101 V CA 2.029 64.678 62.300 0.582 0.000 1.027 101 V CB -1.344 30.653 31.823 0.290 0.000 0.646 101 V HN 0.191 nan 8.190 nan 0.000 0.447 102 Q N -0.344 119.658 119.800 0.336 0.000 2.020 102 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 102 Q C 2.372 178.468 176.000 0.161 0.000 0.982 102 Q CA 2.012 57.939 55.803 0.207 0.000 0.838 102 Q CB -0.326 28.495 28.738 0.139 0.000 0.899 102 Q HN 0.709 nan 8.270 nan 0.000 0.423 103 E N 0.472 120.764 120.200 0.154 0.000 2.065 103 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 103 E C 2.080 178.724 176.600 0.073 0.000 1.016 103 E CA 1.141 57.596 56.400 0.091 0.000 0.818 103 E CB 0.177 29.924 29.700 0.078 0.000 0.749 103 E HN 0.152 nan 8.360 nan 0.000 0.453 104 R N 0.402 120.991 120.500 0.149 0.000 2.075 104 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 104 R C 2.500 178.781 176.300 -0.031 0.000 1.126 104 R CA 0.975 57.125 56.100 0.084 0.000 0.963 104 R CB -1.133 29.281 30.300 0.190 0.000 0.858 104 R HN 0.412 nan 8.270 nan 0.000 0.435 105 I N 0.810 121.371 120.570 -0.014 0.000 2.226 105 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 105 I C 2.084 178.119 176.117 -0.138 0.000 1.100 105 I CA 1.436 62.621 61.300 -0.192 0.000 1.374 105 I CB -0.169 37.738 38.000 -0.154 0.000 1.057 105 I HN 0.128 nan 8.210 nan 0.000 0.413 106 A N 0.807 123.586 122.820 -0.069 0.000 1.845 106 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 106 A C 2.310 179.786 177.584 -0.179 0.000 1.195 106 A CA 1.930 53.916 52.037 -0.085 0.000 0.616 106 A CB -0.633 18.346 19.000 -0.036 0.000 0.832 106 A HN 0.415 nan 8.150 nan 0.000 0.443 107 K N 0.088 120.382 120.400 -0.177 0.000 2.365 107 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 107 K C 1.476 177.802 176.600 -0.457 0.000 1.045 107 K CA 0.999 57.130 56.287 -0.260 0.000 0.962 107 K CB -0.040 32.376 32.500 -0.140 0.000 0.759 107 K HN 0.355 nan 8.250 nan 0.000 0.469 108 S N 0.102 115.582 115.700 -0.367 0.000 2.631 108 S HA 0.015 4.484 4.470 -0.000 0.000 0.217 108 S C -0.374 174.062 174.600 -0.274 0.000 0.958 108 S CA -0.110 57.906 58.200 -0.306 0.000 0.920 108 S CB -0.174 62.916 63.200 -0.183 0.000 0.776 108 S HN 0.332 nan 8.310 nan 0.000 0.517 109 H N -1.430 117.599 119.070 -0.067 0.000 2.862 109 H HA -0.152 4.404 4.556 -0.000 0.000 0.290 109 H C 1.120 176.396 175.328 -0.087 0.000 1.211 109 H CA 0.635 56.645 56.048 -0.064 0.000 1.140 109 H CB -1.839 27.893 29.762 -0.050 0.000 1.341 109 H HN 0.497 nan 8.280 nan 0.000 0.392 110 G N -0.140 108.607 108.800 -0.089 0.000 3.088 110 G HA2 0.190 4.149 3.960 -0.000 0.000 0.212 110 G HA3 0.190 4.149 3.960 -0.000 0.000 0.212 110 G C 0.398 175.235 174.900 -0.105 0.000 1.173 110 G CA 0.734 45.756 45.100 -0.130 0.000 0.779 110 G HN 0.357 nan 8.290 nan 0.000 0.540 111 S N -1.059 114.604 115.700 -0.061 0.000 2.614 111 S HA 0.522 4.992 4.470 -0.000 0.000 0.288 111 S C 0.217 174.810 174.600 -0.012 0.000 1.137 111 S CA -0.646 57.532 58.200 -0.037 0.000 0.992 111 S CB 1.867 65.051 63.200 -0.026 0.000 1.026 111 S HN 0.310 nan 8.310 nan 0.000 0.486 112 Q N 1.536 121.328 119.800 -0.013 0.000 2.418 112 Q HA 0.107 4.447 4.340 -0.000 0.000 0.176 112 Q C 2.219 178.224 176.000 0.009 0.000 0.747 112 Q CA 0.760 56.560 55.803 -0.004 0.000 0.776 112 Q CB -0.490 28.235 28.738 -0.021 0.000 1.118 112 Q HN 0.953 nan 8.270 nan 0.000 0.570 113 C N -0.177 119.130 119.300 0.012 0.000 2.432 113 C HA 0.291 4.751 4.460 -0.000 0.000 0.280 113 C C 1.712 176.747 174.990 0.075 0.000 1.353 113 C CA 0.603 59.641 59.018 0.034 0.000 1.766 113 C CB -1.093 26.662 27.740 0.025 0.000 1.924 113 C HN 0.900 nan 8.230 nan 0.000 0.509 114 G N -0.804 108.038 108.800 0.070 0.000 2.176 114 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.253 114 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.253 114 G C 0.405 175.372 174.900 0.112 0.000 0.979 114 G CA 0.479 45.623 45.100 0.073 0.000 0.641 114 G HN 0.555 nan 8.290 nan 0.000 0.530 115 F N 1.258 121.204 119.950 -0.007 0.000 2.259 115 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 115 F C 2.809 178.615 175.800 0.009 0.000 1.088 115 F CA 2.160 60.161 58.000 0.002 0.000 1.358 115 F CB -0.154 38.847 39.000 0.002 0.000 1.040 115 F HN 0.582 nan 8.300 nan 0.000 0.505 116 C N -1.785 117.591 119.300 0.126 0.000 2.618 116 C HA 0.121 4.581 4.460 -0.000 0.000 0.264 116 C C 2.398 177.401 174.990 0.021 0.000 1.334 116 C CA 0.601 59.657 59.018 0.062 0.000 1.731 116 C CB -1.564 26.223 27.740 0.078 0.000 1.852 116 C HN 0.347 nan 8.230 nan 0.000 0.566 117 T N 2.956 117.515 114.554 0.008 0.000 2.684 117 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 117 T C -0.294 174.416 174.700 0.018 0.000 1.036 117 T CA 2.404 64.512 62.100 0.014 0.000 1.148 117 T CB -1.389 67.484 68.868 0.009 0.000 0.863 117 T HN 0.427 nan 8.240 nan 0.000 0.436 118 P HA -0.096 nan 4.420 nan 0.000 0.216 118 P C 1.751 179.050 177.300 -0.002 0.000 1.153 118 P CA 1.359 64.438 63.100 -0.034 0.000 0.858 118 P CB -0.504 31.141 31.700 -0.092 0.000 0.789 119 G N -0.740 108.063 108.800 0.005 0.000 2.402 119 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 119 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 119 G C 1.557 176.524 174.900 0.113 0.000 1.162 119 G CA 0.439 45.567 45.100 0.047 0.000 0.777 119 G HN 0.227 nan 8.290 nan 0.000 0.539 120 I N 0.345 120.991 120.570 0.127 0.000 2.226 120 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 120 I C 2.780 179.058 176.117 0.268 0.000 1.100 120 I CA 0.422 61.844 61.300 0.203 0.000 1.374 120 I CB -0.113 37.945 38.000 0.096 0.000 1.057 120 I HN 0.019 nan 8.210 nan 0.000 0.413 121 V N 0.424 120.456 119.914 0.196 0.000 2.332 121 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 121 V C 2.426 178.571 176.094 0.084 0.000 1.055 121 V CA 1.597 63.997 62.300 0.167 0.000 1.038 121 V CB -0.445 31.440 31.823 0.103 0.000 0.651 121 V HN 0.393 nan 8.190 nan 0.000 0.450 122 M N -0.963 118.676 119.600 0.064 0.000 2.349 122 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 122 M C 2.327 178.674 176.300 0.079 0.000 1.076 122 M CA 1.177 56.504 55.300 0.045 0.000 1.126 122 M CB -1.175 31.430 32.600 0.008 0.000 1.392 122 M HN 0.316 nan 8.290 nan 0.000 0.440 123 S N 0.596 116.367 115.700 0.119 0.000 2.383 123 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 123 S C 1.819 176.401 174.600 -0.029 0.000 1.026 123 S CA 1.090 59.343 58.200 0.088 0.000 0.981 123 S CB -0.152 63.182 63.200 0.224 0.000 0.818 123 S HN 0.376 nan 8.310 nan 0.000 0.472 124 M N 0.348 119.959 119.600 0.019 0.000 2.156 124 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 124 M C 1.712 177.842 176.300 -0.283 0.000 1.067 124 M CA 1.368 56.517 55.300 -0.251 0.000 1.131 124 M CB -0.660 31.570 32.600 -0.618 0.000 1.368 124 M HN 0.376 nan 8.290 nan 0.000 0.416 125 Y N 0.075 120.200 120.300 -0.292 0.000 2.242 125 Y HA -0.161 4.388 4.550 -0.000 0.000 0.291 125 Y C 1.974 177.726 175.900 -0.247 0.000 1.137 125 Y CA 2.211 60.123 58.100 -0.314 0.000 1.181 125 Y CB -0.595 37.667 38.460 -0.329 0.000 0.989 125 Y HN 0.253 nan 8.280 nan 0.000 0.527 126 T N 1.089 115.551 114.554 -0.153 0.000 2.737 126 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 126 T C 1.798 176.363 174.700 -0.226 0.000 1.038 126 T CA 1.452 63.447 62.100 -0.176 0.000 1.144 126 T CB -0.690 68.146 68.868 -0.053 0.000 0.866 126 T HN 0.319 nan 8.240 nan 0.000 0.434 127 L N 1.217 122.302 121.223 -0.229 0.000 2.013 127 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 127 L C 2.167 178.880 176.870 -0.263 0.000 1.073 127 L CA 1.716 56.415 54.840 -0.234 0.000 0.753 127 L CB -0.833 41.057 42.059 -0.280 0.000 0.890 127 L HN 0.269 nan 8.230 nan 0.000 0.432 128 L N -0.892 120.115 121.223 -0.359 0.000 2.083 128 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 128 L C 2.674 179.348 176.870 -0.326 0.000 1.083 128 L CA 0.908 55.532 54.840 -0.360 0.000 0.752 128 L CB -0.624 41.168 42.059 -0.445 0.000 0.899 128 L HN 0.251 nan 8.230 nan 0.000 0.433 129 R N -0.046 120.193 120.500 -0.436 0.000 2.237 129 R HA -0.062 4.278 4.340 -0.000 0.000 0.219 129 R C 1.586 177.806 176.300 -0.133 0.000 1.080 129 R CA 0.725 56.610 56.100 -0.358 0.000 0.995 129 R CB -0.562 29.394 30.300 -0.574 0.000 0.875 129 R HN 0.524 nan 8.270 nan 0.000 0.462 130 N N 0.229 118.865 118.700 -0.107 0.000 2.432 130 N HA -0.065 4.675 4.740 -0.000 0.000 0.174 130 N C 0.020 175.498 175.510 -0.052 0.000 1.037 130 N CA 0.442 53.472 53.050 -0.033 0.000 0.892 130 N CB 0.444 38.914 38.487 -0.029 0.000 1.049 130 N HN 0.038 nan 8.380 nan 0.000 0.442 131 Q N 0.151 119.898 119.800 -0.088 0.000 3.147 131 Q HA 0.327 4.667 4.340 -0.000 0.000 0.224 131 Q C -2.498 173.451 176.000 -0.085 0.000 0.901 131 Q CA -1.422 54.337 55.803 -0.072 0.000 0.729 131 Q CB 1.752 30.450 28.738 -0.066 0.000 1.363 131 Q HN -0.115 nan 8.270 nan 0.000 0.467 132 P HA -0.147 nan 4.420 nan 0.000 0.219 132 P C -0.769 176.521 177.300 -0.016 0.000 1.146 132 P CA 1.246 64.313 63.100 -0.056 0.000 0.808 132 P CB 0.268 31.950 31.700 -0.030 0.000 0.779 133 E N -0.810 119.388 120.200 -0.005 0.000 2.593 133 E HA 0.350 4.700 4.350 -0.000 0.000 0.232 133 E C -2.790 173.819 176.600 0.015 0.000 1.026 133 E CA -2.320 54.096 56.400 0.026 0.000 0.772 133 E CB 0.792 30.513 29.700 0.035 0.000 1.310 133 E HN 0.152 nan 8.360 nan 0.000 0.413 134 P HA 0.126 nan 4.420 nan 0.000 0.280 134 P C 0.065 177.381 177.300 0.027 0.000 1.272 134 P CA -0.319 62.780 63.100 -0.001 0.000 0.819 134 P CB 0.917 32.598 31.700 -0.033 0.000 1.122 135 T N -3.045 111.519 114.554 0.017 0.000 2.874 135 T HA 0.193 4.543 4.350 -0.000 0.000 0.281 135 T C 1.429 176.157 174.700 0.047 0.000 0.994 135 T CA -0.651 61.468 62.100 0.031 0.000 1.015 135 T CB -0.042 68.838 68.868 0.019 0.000 1.028 135 T HN 0.057 nan 8.240 nan 0.000 0.523 136 V N 1.216 121.166 119.914 0.060 0.000 2.380 136 V HA -0.172 3.948 4.120 -0.000 0.000 0.251 136 V C 2.735 178.868 176.094 0.065 0.000 1.063 136 V CA 2.169 64.517 62.300 0.079 0.000 1.055 136 V CB -1.149 30.718 31.823 0.073 0.000 0.657 136 V HN 0.875 nan 8.190 nan 0.000 0.455 137 E N 0.035 120.258 120.200 0.039 0.000 2.072 137 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 137 E C 2.246 178.849 176.600 0.005 0.000 0.985 137 E CA 1.243 57.658 56.400 0.025 0.000 0.801 137 E CB -0.255 29.453 29.700 0.013 0.000 0.750 137 E HN 0.658 nan 8.360 nan 0.000 0.452 138 E N -0.021 120.173 120.200 -0.010 0.000 2.110 138 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 138 E C 1.956 178.505 176.600 -0.085 0.000 0.988 138 E CA 0.845 57.215 56.400 -0.049 0.000 0.804 138 E CB -0.081 29.588 29.700 -0.051 0.000 0.745 138 E HN 0.263 nan 8.360 nan 0.000 0.458 139 I N 0.723 121.274 120.570 -0.031 0.000 2.113 139 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 139 I C 2.634 178.760 176.117 0.015 0.000 1.070 139 I CA 1.508 62.801 61.300 -0.012 0.000 1.332 139 I CB -0.315 37.776 38.000 0.151 0.000 1.044 139 I HN 0.119 nan 8.210 nan 0.000 0.402 140 E N 1.306 121.577 120.200 0.119 0.000 2.097 140 E HA -0.313 4.037 4.350 -0.000 0.000 0.196 140 E C 1.685 178.339 176.600 0.091 0.000 1.000 140 E CA 2.040 58.550 56.400 0.184 0.000 0.804 140 E CB -0.110 29.664 29.700 0.123 0.000 0.740 140 E HN 0.342 nan 8.360 nan 0.000 0.454 141 D N -0.432 119.952 120.400 -0.025 0.000 2.264 141 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 141 D C 1.441 177.646 176.300 -0.158 0.000 0.966 141 D CA 1.131 55.092 54.000 -0.064 0.000 0.864 141 D CB -0.203 40.560 40.800 -0.061 0.000 0.933 141 D HN 0.360 nan 8.370 nan 0.000 0.499 142 A N -0.991 121.600 122.820 -0.382 0.000 2.239 142 A HA -0.004 4.316 4.320 -0.000 0.000 0.209 142 A C 1.004 178.234 177.584 -0.590 0.000 1.171 142 A CA 0.345 52.045 52.037 -0.563 0.000 0.768 142 A CB -0.637 17.880 19.000 -0.805 0.000 0.790 142 A HN 0.240 nan 8.150 nan 0.000 0.478 143 F N -1.797 118.174 119.950 0.036 0.000 2.724 143 F HA 0.153 4.680 4.527 -0.000 0.000 0.310 143 F C 1.879 177.698 175.800 0.031 0.000 1.107 143 F CA -0.328 57.705 58.000 0.055 0.000 1.218 143 F CB 0.252 39.307 39.000 0.093 0.000 1.042 143 F HN 0.141 nan 8.300 nan 0.000 0.540 144 Q N 0.618 120.495 119.800 0.128 0.000 2.234 144 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 144 Q C 2.054 178.103 176.000 0.082 0.000 0.980 144 Q CA 1.349 57.197 55.803 0.076 0.000 0.869 144 Q CB -0.182 28.576 28.738 0.032 0.000 0.912 144 Q HN 0.502 nan 8.270 nan 0.000 0.436 145 G N -0.075 108.787 108.800 0.104 0.000 3.523 145 G HA2 0.067 4.027 3.960 -0.000 0.000 0.270 145 G HA3 0.067 4.027 3.960 -0.000 0.000 0.270 145 G C -0.132 174.848 174.900 0.133 0.000 1.134 145 G CA -0.323 44.837 45.100 0.099 0.000 0.825 145 G HN 0.067 nan 8.290 nan 0.000 0.534 146 N N 0.809 119.616 118.700 0.178 0.000 2.442 146 N HA 0.413 5.153 4.740 -0.000 0.000 0.274 146 N C -0.994 174.644 175.510 0.213 0.000 1.002 146 N CA -0.248 52.921 53.050 0.198 0.000 0.910 146 N CB 2.443 41.089 38.487 0.264 0.000 1.244 146 N HN 0.009 nan 8.380 nan 0.000 0.492 147 L N 1.122 122.460 121.223 0.193 0.000 2.325 147 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 147 L C 0.009 176.990 176.870 0.185 0.000 1.023 147 L CA -0.830 54.150 54.840 0.234 0.000 0.811 147 L CB 1.897 44.058 42.059 0.169 0.000 1.249 147 L HN 0.466 nan 8.230 nan 0.000 0.431 148 C N 2.624 122.015 119.300 0.151 0.000 2.481 148 C HA 0.519 4.979 4.460 -0.000 0.000 0.324 148 C C 0.794 175.680 174.990 -0.174 0.000 1.170 148 C CA -0.585 58.374 59.018 -0.098 0.000 1.361 148 C CB 1.687 29.238 27.740 -0.314 0.000 1.977 148 C HN 0.982 nan 8.230 nan 0.000 0.459 149 R N 2.679 123.124 120.500 -0.092 0.000 2.308 149 R HA 0.307 4.647 4.340 -0.000 0.000 0.202 149 R C 1.264 177.508 176.300 -0.092 0.000 0.898 149 R CA 1.306 57.367 56.100 -0.066 0.000 1.046 149 R CB -0.714 29.576 30.300 -0.018 0.000 1.026 149 R HN 0.870 nan 8.270 nan 0.000 0.512 150 C N -1.409 117.819 119.300 -0.120 0.000 2.541 150 C HA 0.138 4.598 4.460 -0.000 0.000 0.284 150 C C 2.263 177.175 174.990 -0.130 0.000 1.341 150 C CA 0.956 59.914 59.018 -0.099 0.000 1.732 150 C CB -0.085 27.612 27.740 -0.071 0.000 2.126 150 C HN 0.646 nan 8.230 nan 0.000 0.505 151 T N -2.023 112.406 114.554 -0.207 0.000 3.067 151 T HA 0.265 4.615 4.350 -0.000 0.000 0.257 151 T C 1.638 176.232 174.700 -0.178 0.000 1.105 151 T CA 1.240 63.229 62.100 -0.184 0.000 1.104 151 T CB -0.340 68.407 68.868 -0.201 0.000 0.925 151 T HN 0.893 nan 8.240 nan 0.000 0.498 152 G N 1.013 109.661 108.800 -0.253 0.000 2.187 152 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 152 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 152 G C 0.585 175.505 174.900 0.033 0.000 1.000 152 G CA 0.734 45.772 45.100 -0.103 0.000 0.718 152 G HN 0.691 nan 8.290 nan 0.000 0.519 153 Y N -3.246 117.041 120.300 -0.022 0.000 3.035 153 Y HA -0.400 4.150 4.550 -0.000 0.000 0.474 153 Y C 2.328 178.208 175.900 -0.034 0.000 1.222 153 Y CA 2.363 60.442 58.100 -0.035 0.000 2.575 153 Y CB -1.621 36.831 38.460 -0.013 0.000 0.874 153 Y HN 0.443 nan 8.280 nan 0.000 0.516 154 R N 1.184 121.759 120.500 0.126 0.000 2.159 154 R HA -0.212 4.128 4.340 -0.000 0.000 0.249 154 R C -0.934 175.383 176.300 0.027 0.000 1.136 154 R CA 2.902 59.043 56.100 0.068 0.000 0.951 154 R CB -1.592 28.737 30.300 0.049 0.000 0.876 154 R HN 0.448 nan 8.270 nan 0.000 0.440 155 P HA -0.064 nan 4.420 nan 0.000 0.225 155 P C 1.614 178.852 177.300 -0.103 0.000 1.156 155 P CA 1.154 64.237 63.100 -0.030 0.000 0.787 155 P CB -0.137 31.554 31.700 -0.015 0.000 0.802 156 I N -0.689 119.803 120.570 -0.129 0.000 2.286 156 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 156 I C 2.627 178.617 176.117 -0.213 0.000 1.104 156 I CA 1.018 62.151 61.300 -0.278 0.000 1.397 156 I CB -0.624 37.221 38.000 -0.257 0.000 1.072 156 I HN -0.164 nan 8.210 nan 0.000 0.417 157 L N 0.171 121.387 121.223 -0.013 0.000 2.056 157 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 157 L C 2.719 179.649 176.870 0.101 0.000 1.078 157 L CA 1.405 56.317 54.840 0.120 0.000 0.749 157 L CB -0.631 41.515 42.059 0.146 0.000 0.901 157 L HN 0.340 nan 8.230 nan 0.000 0.433 158 Q N 0.096 119.919 119.800 0.040 0.000 2.096 158 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 158 Q C 2.133 178.142 176.000 0.015 0.000 0.982 158 Q CA 1.876 57.699 55.803 0.033 0.000 0.850 158 Q CB -0.223 28.526 28.738 0.018 0.000 0.901 158 Q HN 0.543 nan 8.270 nan 0.000 0.422 159 G N -0.456 108.307 108.800 -0.062 0.000 2.402 159 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 159 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 159 G C 0.931 175.860 174.900 0.048 0.000 1.162 159 G CA 0.454 45.495 45.100 -0.099 0.000 0.777 159 G HN 0.313 nan 8.290 nan 0.000 0.539 160 F N 0.882 120.930 119.950 0.163 0.000 2.367 160 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 160 F C 2.547 178.518 175.800 0.286 0.000 1.094 160 F CA 0.371 58.563 58.000 0.321 0.000 1.409 160 F CB -0.414 38.811 39.000 0.375 0.000 1.064 160 F HN 0.150 nan 8.300 nan 0.000 0.528 161 R N -0.172 120.532 120.500 0.341 0.000 2.249 161 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 161 R C 1.897 178.292 176.300 0.158 0.000 1.121 161 R CA 1.587 57.825 56.100 0.231 0.000 0.997 161 R CB -0.790 29.605 30.300 0.157 0.000 0.867 161 R HN 0.086 nan 8.270 nan 0.000 0.465 162 T N -0.185 114.424 114.554 0.092 0.000 2.996 162 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 162 T C 0.571 175.204 174.700 -0.113 0.000 1.126 162 T CA 1.086 63.153 62.100 -0.056 0.000 1.103 162 T CB -0.229 68.538 68.868 -0.167 0.000 0.870 162 T HN 0.367 nan 8.240 nan 0.000 0.528 163 F N 0.637 120.655 119.950 0.113 0.000 2.727 163 F HA 0.484 5.011 4.527 -0.000 0.000 0.302 163 F C 1.210 177.041 175.800 0.051 0.000 1.097 163 F CA -0.679 57.368 58.000 0.079 0.000 1.330 163 F CB 0.164 39.211 39.000 0.078 0.000 1.084 163 F HN 0.120 nan 8.300 nan 0.000 0.578 164 A N -0.093 122.845 122.820 0.197 0.000 2.247 164 A HA 0.868 5.188 4.320 -0.000 0.000 0.313 164 A C -0.146 177.488 177.584 0.084 0.000 1.109 164 A CA -0.304 51.811 52.037 0.130 0.000 0.890 164 A CB 0.781 19.852 19.000 0.118 0.000 1.239 164 A HN 0.072 nan 8.150 nan 0.000 0.506 165 K N 0.000 120.438 120.400 0.063 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.313 56.287 0.043 0.000 0.838 165 K CB 0.000 32.522 32.500 0.037 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543