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 3f1f_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDE 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.292 176.300 -0.013 0.000 0.893 6 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 6 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 7 M N 0.202 119.793 119.600 -0.015 0.000 1.719 7 M HA 0.165 4.645 4.480 -0.000 0.000 0.172 7 M C -0.204 176.110 176.300 0.024 0.000 1.631 7 M CA 0.160 55.465 55.300 0.008 0.000 0.813 7 M CB 0.090 32.694 32.600 0.007 0.000 1.590 7 M HN 0.678 nan 8.290 nan 0.000 0.618 8 K N 1.614 122.014 120.400 0.000 0.000 2.102 8 K HA -0.292 4.028 4.320 -0.000 0.000 0.126 8 K C -0.393 176.249 176.600 0.071 0.000 1.412 8 K CA 2.156 58.435 56.287 -0.013 0.000 0.569 8 K CB -1.521 30.979 32.500 -0.001 0.000 0.531 8 K HN 0.651 nan 8.250 nan 0.000 0.961 9 Y N -0.575 119.737 120.300 0.020 0.000 2.274 9 Y HA 0.556 5.106 4.550 -0.000 0.000 0.323 9 Y C 0.223 176.141 175.900 0.030 0.000 1.171 9 Y CA -1.644 56.470 58.100 0.023 0.000 1.163 9 Y CB 1.382 39.852 38.460 0.016 0.000 1.183 9 Y HN 0.762 nan 8.280 nan 0.000 0.424 10 R N 2.003 122.625 120.500 0.202 0.000 4.103 10 R HA -0.161 4.179 4.340 -0.000 0.000 0.215 10 R C -1.214 175.140 176.300 0.091 0.000 0.243 10 R CA 1.352 57.506 56.100 0.089 0.000 0.805 10 R CB -1.290 28.991 30.300 -0.033 0.000 1.029 10 R HN 0.944 nan 8.270 nan 0.000 0.545 11 K N 1.362 121.789 120.400 0.045 0.000 2.328 11 K HA 0.613 4.933 4.320 -0.000 0.000 0.246 11 K C -0.485 176.138 176.600 0.039 0.000 0.955 11 K CA -0.657 55.643 56.287 0.021 0.000 0.817 11 K CB 2.279 34.765 32.500 -0.025 0.000 1.208 11 K HN 0.399 nan 8.250 nan 0.000 0.432 12 Q N 1.430 121.243 119.800 0.022 0.000 2.372 12 Q HA 0.171 4.511 4.340 -0.000 0.000 0.273 12 Q C -1.043 174.963 176.000 0.011 0.000 1.078 12 Q CA -0.666 55.158 55.803 0.036 0.000 0.806 12 Q CB 2.105 30.871 28.738 0.046 0.000 1.332 12 Q HN 0.469 nan 8.270 nan 0.000 0.435 13 Q N 1.321 121.141 119.800 0.034 0.000 2.540 13 Q HA -0.031 4.309 4.340 -0.000 0.000 0.256 13 Q C 0.522 176.564 176.000 0.069 0.000 1.084 13 Q CA 0.345 56.175 55.803 0.045 0.000 0.956 13 Q CB 0.708 29.479 28.738 0.055 0.000 1.303 13 Q HN 0.508 nan 8.270 nan 0.000 0.509 14 R N 0.683 121.257 120.500 0.122 0.000 2.055 14 R HA 0.054 4.394 4.340 -0.000 0.000 0.228 14 R C 0.557 177.050 176.300 0.322 0.000 1.143 14 R CA 0.898 57.158 56.100 0.266 0.000 0.945 14 R CB -0.608 29.902 30.300 0.349 0.000 0.841 14 R HN 0.913 nan 8.270 nan 0.000 0.429 15 G N 0.726 109.650 108.800 0.208 0.000 2.801 15 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.686 15 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.686 15 G C -0.697 174.311 174.900 0.180 0.000 1.507 15 G CA 0.019 45.220 45.100 0.168 0.000 0.980 15 G HN 0.361 nan 8.290 nan 0.000 0.589 16 R N -0.186 120.372 120.500 0.096 0.000 2.517 16 R HA 0.725 5.065 4.340 -0.000 0.000 0.250 16 R C 0.595 176.915 176.300 0.034 0.000 1.213 16 R CA -0.799 55.323 56.100 0.036 0.000 1.146 16 R CB 0.249 30.554 30.300 0.009 0.000 1.279 16 R HN 0.538 nan 8.270 nan 0.000 0.597 17 L N 2.170 123.377 121.223 -0.027 0.000 2.784 17 L HA 0.386 4.726 4.340 -0.000 0.000 0.241 17 L C -0.053 176.803 176.870 -0.023 0.000 1.352 17 L CA -0.496 54.330 54.840 -0.024 0.000 0.911 17 L CB 0.753 42.758 42.059 -0.090 0.000 1.227 17 L HN 0.539 nan 8.230 nan 0.000 0.501 18 K N 0.771 121.168 120.400 -0.006 0.000 2.229 18 K HA 0.196 4.516 4.320 -0.000 0.000 0.250 18 K C 1.046 177.641 176.600 -0.008 0.000 1.016 18 K CA 0.282 56.565 56.287 -0.008 0.000 0.866 18 K CB 0.418 32.918 32.500 0.001 0.000 1.028 18 K HN 0.459 nan 8.250 nan 0.000 0.514 19 G N -0.118 108.676 108.800 -0.009 0.000 2.552 19 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.228 19 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.228 19 G C 0.352 175.247 174.900 -0.007 0.000 1.150 19 G CA 0.405 45.499 45.100 -0.010 0.000 0.857 19 G HN 0.660 nan 8.290 nan 0.000 0.512 20 A N 2.249 125.063 122.820 -0.010 0.000 2.426 20 A HA 0.311 4.631 4.320 -0.000 0.000 0.247 20 A C 2.083 179.661 177.584 -0.010 0.000 1.389 20 A CA 1.096 53.127 52.037 -0.010 0.000 1.129 20 A CB -1.056 17.937 19.000 -0.013 0.000 0.928 20 A HN 1.265 nan 8.150 nan 0.000 0.557 21 T N -1.108 113.442 114.554 -0.007 0.000 2.413 21 T HA -0.250 4.100 4.350 -0.000 0.000 0.244 21 T C 1.816 176.509 174.700 -0.010 0.000 1.300 21 T CA 1.579 63.675 62.100 -0.007 0.000 1.251 21 T CB -0.272 68.595 68.868 -0.002 0.000 0.865 21 T HN 0.247 nan 8.240 nan 0.000 0.395 22 K N 2.550 122.944 120.400 -0.009 0.000 2.362 22 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 22 K C 1.508 178.093 176.600 -0.024 0.000 1.046 22 K CA 0.605 56.882 56.287 -0.017 0.000 0.952 22 K CB -1.125 31.368 32.500 -0.012 0.000 0.753 22 K HN 0.632 nan 8.250 nan 0.000 0.466 23 G N 0.744 109.536 108.800 -0.014 0.000 2.576 23 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 23 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 23 G C 0.157 175.040 174.900 -0.028 0.000 0.782 23 G CA 0.639 45.730 45.100 -0.015 0.000 1.886 23 G HN 0.431 nan 8.290 nan 0.000 0.493 24 G N 0.903 109.674 108.800 -0.047 0.000 2.359 24 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 24 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 24 G C -1.320 173.511 174.900 -0.115 0.000 1.300 24 G CA -0.187 44.875 45.100 -0.064 0.000 0.888 24 G HN 0.482 nan 8.290 nan 0.000 0.541 25 D N -2.447 117.869 120.400 -0.139 0.000 4.547 25 D HA 0.463 5.103 4.640 -0.000 0.000 0.361 25 D C -1.283 174.907 176.300 -0.183 0.000 1.690 25 D CA 0.448 54.276 54.000 -0.287 0.000 0.989 25 D CB 0.322 40.855 40.800 -0.444 0.000 1.506 25 D HN 0.865 nan 8.370 nan 0.000 0.645 26 Y N -1.524 118.735 120.300 -0.067 0.000 2.655 26 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 26 Y C -0.554 175.288 175.900 -0.097 0.000 1.154 26 Y CA -1.341 56.718 58.100 -0.067 0.000 1.055 26 Y CB 0.226 38.649 38.460 -0.061 0.000 1.295 26 Y HN 0.003 nan 8.280 nan 0.000 0.465 27 V N 2.344 122.389 119.914 0.218 0.000 2.446 27 V HA 0.413 4.533 4.120 -0.000 0.000 0.276 27 V C 0.882 177.007 176.094 0.051 0.000 1.030 27 V CA 0.539 62.888 62.300 0.082 0.000 1.033 27 V CB -0.285 31.564 31.823 0.043 0.000 0.993 27 V HN 1.118 nan 8.190 nan 0.000 0.477 28 A N 5.648 128.350 122.820 -0.196 0.000 1.865 28 A HA 0.337 4.657 4.320 -0.000 0.000 0.216 28 A C 0.693 177.886 177.584 -0.652 0.000 1.315 28 A CA 0.825 52.527 52.037 -0.560 0.000 0.605 28 A CB -0.241 17.983 19.000 -1.293 0.000 0.984 28 A HN 0.622 nan 8.150 nan 0.000 0.470 29 F N -1.757 118.037 119.950 -0.260 0.000 2.450 29 F HA 0.613 5.140 4.527 -0.000 0.000 0.361 29 F C 1.180 176.877 175.800 -0.172 0.000 1.092 29 F CA -0.557 57.217 58.000 -0.377 0.000 1.105 29 F CB -0.506 37.847 39.000 -1.078 0.000 1.458 29 F HN 0.774 nan 8.300 nan 0.000 0.496 30 G N 0.596 109.528 108.800 0.221 0.000 2.819 30 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.682 30 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.682 30 G C -0.260 174.728 174.900 0.148 0.000 1.481 30 G CA -0.119 45.175 45.100 0.323 0.000 0.904 30 G HN 0.652 nan 8.290 nan 0.000 0.563 31 D N -0.301 120.189 120.400 0.151 0.000 2.137 31 D HA 0.153 4.793 4.640 -0.000 0.000 0.202 31 D C 1.037 177.129 176.300 -0.347 0.000 0.970 31 D CA 1.617 55.580 54.000 -0.063 0.000 0.837 31 D CB 0.042 40.907 40.800 0.107 0.000 0.981 31 D HN 0.303 nan 8.370 nan 0.000 0.475 32 F N -0.998 119.025 119.950 0.123 0.000 2.706 32 F HA 0.633 5.160 4.527 -0.000 0.000 0.328 32 F C 0.741 176.630 175.800 0.149 0.000 1.123 32 F CA -0.944 57.125 58.000 0.114 0.000 0.978 32 F CB 2.006 41.065 39.000 0.098 0.000 1.404 32 F HN -0.135 nan 8.300 nan 0.000 0.497 33 G N -0.019 108.995 108.800 0.356 0.000 2.645 33 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 33 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 33 G C -2.742 172.300 174.900 0.237 0.000 1.415 33 G CA -0.732 44.535 45.100 0.278 0.000 0.785 33 G HN 0.523 nan 8.290 nan 0.000 0.483 34 L N 0.651 122.017 121.223 0.238 0.000 2.381 34 L HA 0.793 5.133 4.340 -0.000 0.000 0.274 34 L C -0.526 176.433 176.870 0.148 0.000 0.988 34 L CA -1.042 53.924 54.840 0.211 0.000 0.824 34 L CB 1.582 43.832 42.059 0.319 0.000 1.263 34 L HN 0.630 nan 8.230 nan 0.000 0.410 35 V N 4.862 124.834 119.914 0.097 0.000 2.667 35 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 35 V C -0.064 176.056 176.094 0.043 0.000 1.048 35 V CA -0.251 62.080 62.300 0.052 0.000 0.928 35 V CB 1.876 33.719 31.823 0.035 0.000 1.004 35 V HN 1.022 nan 8.190 nan 0.000 0.444 36 A N 5.858 128.693 122.820 0.024 0.000 2.320 36 A HA 0.544 4.864 4.320 -0.000 0.000 0.287 36 A C 0.604 178.193 177.584 0.007 0.000 1.181 36 A CA -0.363 51.686 52.037 0.019 0.000 0.831 36 A CB 0.432 19.440 19.000 0.014 0.000 1.102 36 A HN 1.009 nan 8.150 nan 0.000 0.513 37 L N 0.996 122.222 121.223 0.005 0.000 2.446 37 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 37 L C 0.442 177.307 176.870 -0.008 0.000 1.116 37 L CA 0.881 55.719 54.840 -0.003 0.000 0.844 37 L CB -0.044 42.013 42.059 -0.004 0.000 0.970 37 L HN 0.740 nan 8.230 nan 0.000 0.457 38 E N -0.666 119.529 120.200 -0.008 0.000 2.340 38 E HA 0.344 4.694 4.350 -0.000 0.000 0.273 38 E C -2.545 174.044 176.600 -0.018 0.000 0.891 38 E CA -2.168 54.223 56.400 -0.016 0.000 0.757 38 E CB 2.077 31.767 29.700 -0.017 0.000 1.231 38 E HN -0.199 nan 8.360 nan 0.000 0.439 39 P HA 0.355 nan 4.420 nan 0.000 0.275 39 P C -1.315 175.949 177.300 -0.060 0.000 1.228 39 P CA -0.174 62.903 63.100 -0.040 0.000 0.786 39 P CB 0.978 32.644 31.700 -0.057 0.000 0.927 40 A N 1.389 124.179 122.820 -0.050 0.000 2.549 40 A HA 0.484 4.804 4.320 -0.000 0.000 0.291 40 A C -1.962 175.656 177.584 0.057 0.000 1.034 40 A CA -0.727 51.269 52.037 -0.068 0.000 0.655 40 A CB 0.499 19.488 19.000 -0.018 0.000 1.299 40 A HN 0.301 nan 8.150 nan 0.000 0.427 41 W N 0.981 122.268 121.300 -0.021 0.000 2.332 41 W HA 0.565 5.225 4.660 -0.000 0.000 0.306 41 W C -0.736 175.744 176.519 -0.066 0.000 1.149 41 W CA -0.944 56.376 57.345 -0.042 0.000 1.271 41 W CB 0.850 30.279 29.460 -0.051 0.000 1.243 41 W HN 0.359 nan 8.180 nan 0.000 0.459 42 I N 3.353 124.019 120.570 0.160 0.000 2.331 42 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 42 I C 1.177 177.298 176.117 0.007 0.000 0.998 42 I CA -0.564 60.779 61.300 0.071 0.000 1.267 42 I CB 0.754 38.794 38.000 0.067 0.000 1.386 42 I HN 0.259 nan 8.210 nan 0.000 0.476 43 T N 2.808 117.347 114.554 -0.026 0.000 2.868 43 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 43 T C 1.374 176.056 174.700 -0.031 0.000 1.028 43 T CA -0.154 61.900 62.100 -0.077 0.000 1.059 43 T CB 1.049 69.855 68.868 -0.103 0.000 0.991 43 T HN 0.616 nan 8.240 nan 0.000 0.531 44 A N 2.179 124.978 122.820 -0.036 0.000 1.859 44 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 44 A C 2.536 180.134 177.584 0.023 0.000 1.209 44 A CA 2.114 54.149 52.037 -0.003 0.000 0.639 44 A CB -1.164 17.845 19.000 0.016 0.000 0.835 44 A HN 0.984 nan 8.150 nan 0.000 0.450 45 Q N -0.270 119.538 119.800 0.013 0.000 2.096 45 Q HA -0.327 4.013 4.340 -0.000 0.000 0.208 45 Q C 1.994 178.011 176.000 0.030 0.000 0.993 45 Q CA 2.133 57.948 55.803 0.020 0.000 0.862 45 Q CB -0.892 27.850 28.738 0.007 0.000 0.915 45 Q HN 0.831 nan 8.270 nan 0.000 0.416 46 Q N 0.545 120.363 119.800 0.029 0.000 2.077 46 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 46 Q C 2.378 178.432 176.000 0.089 0.000 0.989 46 Q CA 1.578 57.411 55.803 0.049 0.000 0.853 46 Q CB -0.211 28.557 28.738 0.050 0.000 0.907 46 Q HN 0.413 nan 8.270 nan 0.000 0.418 47 I N 0.411 121.054 120.570 0.121 0.000 2.058 47 I HA -0.339 3.831 4.170 -0.000 0.000 0.235 47 I C 2.526 178.739 176.117 0.160 0.000 1.053 47 I CA 1.734 63.163 61.300 0.216 0.000 1.313 47 I CB -0.344 37.771 38.000 0.192 0.000 1.039 47 I HN 0.286 nan 8.210 nan 0.000 0.396 48 E N 1.280 121.544 120.200 0.108 0.000 2.147 48 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 48 E C 1.934 178.549 176.600 0.024 0.000 1.005 48 E CA 1.940 58.381 56.400 0.068 0.000 0.810 48 E CB -0.196 29.536 29.700 0.054 0.000 0.736 48 E HN 0.483 nan 8.360 nan 0.000 0.460 49 A N 0.776 123.608 122.820 0.019 0.000 1.892 49 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 49 A C 2.497 180.050 177.584 -0.052 0.000 1.188 49 A CA 2.469 54.501 52.037 -0.009 0.000 0.631 49 A CB -1.207 17.794 19.000 0.002 0.000 0.822 49 A HN 0.480 nan 8.150 nan 0.000 0.447 50 A N -0.442 122.329 122.820 -0.081 0.000 1.873 50 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 50 A C 2.220 179.652 177.584 -0.253 0.000 1.186 50 A CA 1.648 53.550 52.037 -0.225 0.000 0.616 50 A CB -0.582 18.160 19.000 -0.431 0.000 0.823 50 A HN 0.595 nan 8.150 nan 0.000 0.442 51 R N -0.241 120.158 120.500 -0.168 0.000 2.171 51 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 51 R C 2.001 178.236 176.300 -0.107 0.000 1.113 51 R CA 2.490 58.531 56.100 -0.097 0.000 0.887 51 R CB -1.097 29.217 30.300 0.023 0.000 0.830 51 R HN 0.316 nan 8.270 nan 0.000 0.432 52 V N 1.179 121.053 119.914 -0.067 0.000 2.439 52 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 52 V C 2.381 178.411 176.094 -0.106 0.000 1.074 52 V CA 2.329 64.588 62.300 -0.069 0.000 1.076 52 V CB -0.751 31.048 31.823 -0.040 0.000 0.664 52 V HN 0.637 nan 8.190 nan 0.000 0.461 53 A N -0.884 121.865 122.820 -0.119 0.000 1.858 53 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 53 A C 2.176 179.643 177.584 -0.195 0.000 1.190 53 A CA 2.467 54.426 52.037 -0.130 0.000 0.617 53 A CB -0.649 18.276 19.000 -0.125 0.000 0.827 53 A HN 0.564 nan 8.150 nan 0.000 0.443 54 M N -0.076 119.368 119.600 -0.259 0.000 2.065 54 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 54 M C 2.207 178.099 176.300 -0.679 0.000 1.069 54 M CA 2.226 57.281 55.300 -0.409 0.000 1.110 54 M CB -0.523 31.897 32.600 -0.299 0.000 1.328 54 M HN 0.490 nan 8.290 nan 0.000 0.405 55 V N -1.367 118.287 119.914 -0.434 0.000 2.255 55 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 55 V C 2.220 178.122 176.094 -0.319 0.000 1.051 55 V CA 2.250 64.322 62.300 -0.380 0.000 1.018 55 V CB -0.997 30.746 31.823 -0.133 0.000 0.641 55 V HN 0.457 nan 8.190 nan 0.000 0.445 56 R N -0.516 119.864 120.500 -0.201 0.000 2.170 56 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 56 R C 2.493 178.717 176.300 -0.125 0.000 1.145 56 R CA 1.993 58.019 56.100 -0.125 0.000 0.984 56 R CB -0.846 29.403 30.300 -0.086 0.000 0.869 56 R HN 0.892 nan 8.270 nan 0.000 0.455 57 H N -0.426 118.461 119.070 -0.304 0.000 2.294 57 H HA -0.088 4.468 4.556 -0.000 0.000 0.306 57 H C -0.171 175.082 175.328 -0.126 0.000 1.065 57 H CA 1.342 57.252 56.048 -0.231 0.000 1.343 57 H CB 0.031 29.629 29.762 -0.273 0.000 1.396 57 H HN 0.145 nan 8.280 nan 0.000 0.506 58 F N 2.730 122.717 119.950 0.062 0.000 2.359 58 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 58 F C 0.251 176.044 175.800 -0.013 0.000 1.132 58 F CA -1.370 56.623 58.000 -0.012 0.000 1.246 58 F CB -0.425 38.617 39.000 0.071 0.000 1.569 58 F HN -0.047 nan 8.300 nan 0.000 0.561 59 R N 1.667 122.216 120.500 0.081 0.000 2.638 59 R HA 0.168 4.508 4.340 -0.000 0.000 0.268 59 R C 0.208 176.572 176.300 0.106 0.000 1.006 59 R CA -0.278 55.856 56.100 0.057 0.000 1.088 59 R CB 0.054 30.359 30.300 0.008 0.000 0.950 59 R HN 0.807 nan 8.270 nan 0.000 0.419 60 R N 0.185 120.739 120.500 0.089 0.000 3.422 60 R HA -0.180 4.160 4.340 -0.000 0.000 0.267 60 R C 0.294 176.656 176.300 0.103 0.000 1.074 60 R CA 0.684 56.829 56.100 0.076 0.000 0.718 60 R CB -2.103 28.223 30.300 0.042 0.000 1.157 60 R HN 0.955 nan 8.270 nan 0.000 0.440 61 G N -0.715 108.207 108.800 0.203 0.000 2.568 61 G HA2 0.604 4.564 3.960 -0.000 0.000 0.293 61 G HA3 0.604 4.564 3.960 -0.000 0.000 0.293 61 G C 0.966 175.887 174.900 0.034 0.000 1.347 61 G CA -0.278 44.927 45.100 0.175 0.000 1.039 61 G HN 0.199 nan 8.290 nan 0.000 0.523 62 G N -0.891 107.810 108.800 -0.165 0.000 2.434 62 G HA2 0.243 4.203 3.960 -0.000 0.000 0.150 62 G HA3 0.243 4.203 3.960 -0.000 0.000 0.150 62 G C 0.173 175.035 174.900 -0.063 0.000 1.744 62 G CA 0.587 45.608 45.100 -0.130 0.000 0.973 62 G HN 0.666 nan 8.290 nan 0.000 0.397 63 K N -0.538 119.803 120.400 -0.098 0.000 2.507 63 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 63 K C -1.163 175.301 176.600 -0.226 0.000 0.943 63 K CA -0.545 55.621 56.287 -0.202 0.000 0.794 63 K CB 1.406 33.693 32.500 -0.356 0.000 1.188 63 K HN 0.295 nan 8.250 nan 0.000 0.428 64 I N 4.926 125.391 120.570 -0.174 0.000 2.321 64 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 64 I C -0.596 175.428 176.117 -0.156 0.000 0.998 64 I CA -0.782 60.497 61.300 -0.035 0.000 1.227 64 I CB 0.609 38.673 38.000 0.107 0.000 1.368 64 I HN 0.401 nan 8.210 nan 0.000 0.466 65 F N 6.235 126.303 119.950 0.197 0.000 2.399 65 F HA 0.540 5.067 4.527 0.000 0.000 0.328 65 F C 0.525 176.460 175.800 0.225 0.000 1.084 65 F CA -0.851 57.248 58.000 0.165 0.000 1.053 65 F CB 1.321 40.447 39.000 0.210 0.000 1.209 65 F HN 0.279 nan 8.300 nan 0.000 0.502 66 I N 0.115 120.894 120.570 0.349 0.000 2.563 66 I HA 0.477 4.647 4.170 -0.000 0.000 0.276 66 I C 0.403 176.582 176.117 0.104 0.000 1.074 66 I CA -0.616 60.798 61.300 0.191 0.000 1.124 66 I CB 1.442 39.565 38.000 0.205 0.000 1.225 66 I HN 0.605 nan 8.210 nan 0.000 0.482 67 R N 3.636 124.162 120.500 0.044 0.000 2.189 67 R HA 0.124 4.464 4.340 -0.000 0.000 0.223 67 R C 0.906 177.199 176.300 -0.010 0.000 1.092 67 R CA 0.968 57.090 56.100 0.037 0.000 0.989 67 R CB -0.080 30.218 30.300 -0.003 0.000 0.876 67 R HN 0.723 nan 8.270 nan 0.000 0.457 68 I N -2.675 117.848 120.570 -0.078 0.000 2.677 68 I HA 0.476 4.646 4.170 -0.000 0.000 0.305 68 I C -0.716 175.476 176.117 0.126 0.000 0.988 68 I CA -0.735 60.550 61.300 -0.026 0.000 1.260 68 I CB 1.128 39.056 38.000 -0.119 0.000 1.410 68 I HN -0.266 nan 8.210 nan 0.000 0.523 69 F N 5.258 125.181 119.950 -0.046 0.000 2.623 69 F HA 0.526 5.053 4.527 -0.000 0.000 0.323 69 F C -2.760 173.025 175.800 -0.025 0.000 1.158 69 F CA -2.001 55.982 58.000 -0.028 0.000 1.030 69 F CB 2.033 41.018 39.000 -0.025 0.000 1.280 69 F HN 0.342 nan 8.300 nan 0.000 0.474 70 P HA 0.238 nan 4.420 nan 0.000 0.275 70 P C -0.897 175.974 177.300 -0.714 0.000 1.276 70 P CA 0.147 62.909 63.100 -0.563 0.000 0.782 70 P CB 1.070 32.523 31.700 -0.411 0.000 0.851 71 D N 1.026 121.218 120.400 -0.346 0.000 2.516 71 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 71 D C 0.276 176.545 176.300 -0.051 0.000 1.246 71 D CA -0.019 53.838 54.000 -0.238 0.000 0.808 71 D CB -0.013 40.727 40.800 -0.101 0.000 1.147 71 D HN 0.212 nan 8.370 nan 0.000 0.527 72 K N 1.630 122.006 120.400 -0.040 0.000 2.297 72 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 72 K C -2.622 174.036 176.600 0.097 0.000 1.053 72 K CA -1.825 54.440 56.287 -0.037 0.000 0.940 72 K CB 0.995 33.349 32.500 -0.244 0.000 1.019 72 K HN -0.148 nan 8.250 nan 0.000 0.475 73 P HA -0.045 nan 4.420 nan 0.000 0.271 73 P C -1.513 175.680 177.300 -0.179 0.000 1.216 73 P CA -0.005 63.035 63.100 -0.100 0.000 0.771 73 P CB 0.281 31.993 31.700 0.019 0.000 0.864 74 Y N 3.490 123.529 120.300 -0.435 0.000 2.587 74 Y HA 0.276 4.826 4.550 -0.000 0.000 0.328 74 Y C 0.193 175.960 175.900 -0.221 0.000 0.980 74 Y CA -0.488 57.423 58.100 -0.315 0.000 1.272 74 Y CB -0.013 38.278 38.460 -0.282 0.000 1.094 74 Y HN 0.297 nan 8.280 nan 0.000 0.503 75 T N 1.776 116.059 114.554 -0.452 0.000 2.899 75 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 75 T C -0.542 173.880 174.700 -0.463 0.000 1.033 75 T CA -0.680 61.204 62.100 -0.360 0.000 1.084 75 T CB 1.827 70.561 68.868 -0.223 0.000 0.979 75 T HN 0.569 nan 8.240 nan 0.000 0.532 76 K N 0.256 120.492 120.400 -0.273 0.000 2.589 76 K HA 0.389 4.709 4.320 -0.000 0.000 0.265 76 K C -1.791 174.739 176.600 -0.117 0.000 0.935 76 K CA -0.500 55.660 56.287 -0.212 0.000 0.850 76 K CB 1.750 34.131 32.500 -0.199 0.000 1.372 76 K HN 0.666 nan 8.250 nan 0.000 0.420 77 K N 3.743 124.093 120.400 -0.084 0.000 2.159 77 K HA 0.430 4.750 4.320 -0.000 0.000 0.266 77 K C -1.765 174.812 176.600 -0.038 0.000 0.975 77 K CA -2.312 53.942 56.287 -0.055 0.000 0.865 77 K CB 1.108 33.580 32.500 -0.046 0.000 1.087 77 K HN 0.430 nan 8.250 nan 0.000 0.446 78 P HA 0.013 nan 4.420 nan 0.000 0.269 78 P C -0.786 176.506 177.300 -0.014 0.000 1.376 78 P CA 0.281 63.368 63.100 -0.020 0.000 0.775 78 P CB -0.062 31.626 31.700 -0.019 0.000 1.345 79 L N -2.381 118.834 121.223 -0.014 0.000 3.640 79 L HA -0.137 4.203 4.340 -0.000 0.000 0.424 79 L C 0.463 177.327 176.870 -0.010 0.000 1.237 79 L CA 0.687 55.522 54.840 -0.010 0.000 0.849 79 L CB -1.865 40.190 42.059 -0.006 0.000 1.990 79 L HN 0.085 nan 8.230 nan 0.000 0.710 80 E N -1.338 118.854 120.200 -0.013 0.000 3.530 80 E HA 0.722 5.072 4.350 -0.000 0.000 0.175 80 E C 0.774 177.367 176.600 -0.012 0.000 0.861 80 E CA 0.046 56.439 56.400 -0.012 0.000 1.136 80 E CB 0.707 30.399 29.700 -0.014 0.000 1.859 80 E HN -0.088 nan 8.360 nan 0.000 0.369 81 V N -0.313 119.593 119.914 -0.013 0.000 4.491 81 V HA 0.223 4.343 4.120 -0.000 0.000 0.164 81 V C 0.883 176.969 176.094 -0.014 0.000 1.146 81 V CA 0.058 62.350 62.300 -0.012 0.000 1.322 81 V CB 0.463 32.281 31.823 -0.009 0.000 1.741 81 V HN 0.276 nan 8.190 nan 0.000 0.542 82 R N -0.226 120.266 120.500 -0.014 0.000 2.580 82 R HA 0.317 4.657 4.340 -0.000 0.000 0.285 82 R C 0.356 176.647 176.300 -0.015 0.000 0.947 82 R CA -0.067 56.025 56.100 -0.014 0.000 1.102 82 R CB 0.225 30.518 30.300 -0.011 0.000 1.696 82 R HN 0.636 nan 8.270 nan 0.000 0.506 83 M N 0.556 120.147 119.600 -0.015 0.000 2.188 83 M HA 0.459 4.939 4.480 -0.000 0.000 0.354 83 M C 0.559 176.848 176.300 -0.019 0.000 1.342 83 M CA 0.797 56.088 55.300 -0.016 0.000 1.117 83 M CB 1.001 33.592 32.600 -0.014 0.000 1.670 83 M HN 0.228 nan 8.290 nan 0.000 0.466 84 G N 3.153 111.941 108.800 -0.020 0.000 2.877 84 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.279 84 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.279 84 G C -1.029 173.854 174.900 -0.028 0.000 1.431 84 G CA -0.082 45.004 45.100 -0.024 0.000 0.883 84 G HN 1.167 nan 8.290 nan 0.000 0.547 85 K N 0.268 120.649 120.400 -0.033 0.000 2.130 85 K HA 0.591 4.911 4.320 -0.000 0.000 0.268 85 K C 1.122 177.692 176.600 -0.050 0.000 0.983 85 K CA -0.031 56.232 56.287 -0.040 0.000 0.893 85 K CB 0.683 33.159 32.500 -0.039 0.000 1.066 85 K HN 1.406 nan 8.250 nan 0.000 0.450 86 G N 2.801 111.562 108.800 -0.064 0.000 2.257 86 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.235 86 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.235 86 G C 0.457 175.311 174.900 -0.077 0.000 1.225 86 G CA 0.012 45.066 45.100 -0.077 0.000 0.878 86 G HN 0.896 nan 8.290 nan 0.000 0.505 87 K N 1.875 122.236 120.400 -0.066 0.000 2.211 87 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 87 K C 1.812 178.366 176.600 -0.078 0.000 1.047 87 K CA 0.974 57.226 56.287 -0.058 0.000 0.935 87 K CB -0.432 32.041 32.500 -0.045 0.000 0.728 87 K HN 1.153 nan 8.250 nan 0.000 0.452 88 G N 0.490 109.227 108.800 -0.105 0.000 2.791 88 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.256 88 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.256 88 G C -0.147 174.667 174.900 -0.142 0.000 1.380 88 G CA 0.100 45.110 45.100 -0.151 0.000 0.904 88 G HN 0.583 nan 8.290 nan 0.000 0.563 89 N N -3.519 115.067 118.700 -0.190 0.000 2.979 89 N HA -0.233 4.507 4.740 -0.000 0.000 0.234 89 N C 1.157 176.594 175.510 -0.121 0.000 0.938 89 N CA 1.523 54.430 53.050 -0.238 0.000 0.961 89 N CB -1.442 36.912 38.487 -0.222 0.000 1.089 89 N HN 1.020 nan 8.380 nan 0.000 0.576 90 V N 0.692 120.576 119.914 -0.049 0.000 2.287 90 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 90 V C 1.986 178.111 176.094 0.052 0.000 1.053 90 V CA 2.132 64.436 62.300 0.007 0.000 1.027 90 V CB -0.170 31.659 31.823 0.010 0.000 0.646 90 V HN 0.349 nan 8.190 nan 0.000 0.447 91 E N -0.895 119.397 120.200 0.153 0.000 2.435 91 E HA 0.161 4.511 4.350 -0.000 0.000 0.195 91 E C 1.623 178.208 176.600 -0.025 0.000 1.029 91 E CA 0.875 57.312 56.400 0.062 0.000 0.865 91 E CB 0.139 29.826 29.700 -0.022 0.000 0.833 91 E HN 0.604 nan 8.360 nan 0.000 0.510 92 G N 0.382 109.135 108.800 -0.080 0.000 4.315 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 92 G C -0.181 174.324 174.900 -0.658 0.000 1.649 92 G CA 0.204 45.111 45.100 -0.320 0.000 1.108 92 G HN 0.241 nan 8.290 nan 0.000 0.667 93 Y N -0.449 119.808 120.300 -0.072 0.000 2.615 93 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 93 Y C 0.391 176.163 175.900 -0.213 0.000 1.089 93 Y CA -0.415 57.599 58.100 -0.143 0.000 1.049 93 Y CB 2.411 40.771 38.460 -0.168 0.000 1.296 93 Y HN 1.031 nan 8.280 nan 0.000 0.470 94 V N -1.517 118.348 119.914 -0.082 0.000 3.202 94 V HA 1.029 5.149 4.120 -0.000 0.000 0.306 94 V C -1.375 174.624 176.094 -0.158 0.000 1.283 94 V CA -1.326 60.876 62.300 -0.162 0.000 1.065 94 V CB 1.513 33.175 31.823 -0.268 0.000 1.079 94 V HN 1.054 nan 8.190 nan 0.000 0.448 95 A N 0.757 123.525 122.820 -0.086 0.000 2.371 95 A HA 0.828 5.148 4.320 -0.000 0.000 0.311 95 A C -0.396 177.230 177.584 0.071 0.000 1.068 95 A CA -0.409 51.603 52.037 -0.043 0.000 0.744 95 A CB 1.698 20.672 19.000 -0.043 0.000 1.239 95 A HN 2.068 nan 8.150 nan 0.000 0.435 96 V N 1.601 121.575 119.914 0.100 0.000 2.352 96 V HA 0.393 4.513 4.120 -0.000 0.000 0.253 96 V C -0.040 176.123 176.094 0.116 0.000 1.083 96 V CA -0.502 61.922 62.300 0.207 0.000 0.993 96 V CB -0.299 31.644 31.823 0.201 0.000 1.111 96 V HN 0.494 nan 8.190 nan 0.000 0.490 97 V N 4.974 124.952 119.914 0.107 0.000 2.333 97 V HA 0.461 4.581 4.120 -0.000 0.000 0.274 97 V C 0.274 176.387 176.094 0.031 0.000 1.028 97 V CA -0.706 61.622 62.300 0.046 0.000 0.851 97 V CB 0.544 32.387 31.823 0.033 0.000 1.000 97 V HN 0.889 nan 8.190 nan 0.000 0.456 98 K N 4.917 125.326 120.400 0.015 0.000 2.123 98 K HA 0.537 4.857 4.320 -0.000 0.000 0.248 98 K C -2.814 173.782 176.600 -0.007 0.000 0.969 98 K CA -2.132 54.156 56.287 0.001 0.000 0.882 98 K CB 1.060 33.562 32.500 0.002 0.000 1.080 98 K HN 0.289 nan 8.250 nan 0.000 0.441 99 P HA -0.115 nan 4.420 nan 0.000 0.256 99 P C 0.444 177.735 177.300 -0.015 0.000 1.173 99 P CA 1.219 64.312 63.100 -0.012 0.000 0.768 99 P CB 0.243 31.935 31.700 -0.014 0.000 0.758 100 G N 2.632 111.423 108.800 -0.015 0.000 2.617 100 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.197 100 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.197 100 G C 0.386 175.268 174.900 -0.029 0.000 1.017 100 G CA -0.512 44.575 45.100 -0.021 0.000 0.713 100 G HN 0.653 nan 8.290 nan 0.000 0.481 101 R N 1.318 121.798 120.500 -0.034 0.000 2.638 101 R HA 0.404 4.744 4.340 -0.000 0.000 0.268 101 R C 0.298 176.568 176.300 -0.051 0.000 1.006 101 R CA 0.508 56.576 56.100 -0.053 0.000 1.088 101 R CB 0.475 30.748 30.300 -0.046 0.000 0.950 101 R HN 0.314 nan 8.270 nan 0.000 0.419 102 V N 7.291 127.159 119.914 -0.077 0.000 2.406 102 V HA 0.154 4.274 4.120 -0.000 0.000 0.272 102 V C 0.920 176.954 176.094 -0.100 0.000 1.043 102 V CA -0.151 62.114 62.300 -0.058 0.000 0.915 102 V CB 1.202 32.984 31.823 -0.069 0.000 0.988 102 V HN 0.909 nan 8.190 nan 0.000 0.466 103 M N 3.502 123.025 119.600 -0.128 0.000 2.691 103 M HA 0.392 4.872 4.480 -0.000 0.000 0.261 103 M C -0.505 175.350 176.300 -0.742 0.000 1.227 103 M CA 1.251 56.276 55.300 -0.458 0.000 1.197 103 M CB 0.538 32.833 32.600 -0.507 0.000 1.294 103 M HN 0.501 nan 8.290 nan 0.000 0.508 104 F N 0.616 120.646 119.950 0.133 0.000 2.581 104 F HA 0.407 4.934 4.527 -0.000 0.000 0.311 104 F C -0.493 175.446 175.800 0.231 0.000 1.113 104 F CA -1.279 56.830 58.000 0.182 0.000 0.935 104 F CB 1.325 40.412 39.000 0.146 0.000 1.232 104 F HN -0.178 nan 8.300 nan 0.000 0.445 105 E N 2.988 123.493 120.200 0.509 0.000 2.171 105 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 105 E C -0.820 176.106 176.600 0.542 0.000 0.916 105 E CA -0.745 55.966 56.400 0.519 0.000 0.774 105 E CB 2.707 32.758 29.700 0.585 0.000 1.128 105 E HN 0.462 nan 8.360 nan 0.000 0.403 106 V N -1.026 119.147 119.914 0.433 0.000 2.630 106 V HA 0.984 5.104 4.120 -0.000 0.000 0.305 106 V C -0.145 176.147 176.094 0.330 0.000 1.046 106 V CA -0.805 61.699 62.300 0.339 0.000 0.934 106 V CB 1.478 33.473 31.823 0.286 0.000 1.003 106 V HN 0.784 nan 8.190 nan 0.000 0.451 107 A N 1.783 124.728 122.820 0.207 0.000 2.609 107 A HA 0.872 5.192 4.320 -0.000 0.000 0.291 107 A C 0.561 178.166 177.584 0.035 0.000 1.096 107 A CA -0.232 51.914 52.037 0.182 0.000 0.684 107 A CB 1.108 20.285 19.000 0.295 0.000 1.282 107 A HN 2.664 nan 8.150 nan 0.000 0.412 108 G N -1.165 107.656 108.800 0.035 0.000 2.176 108 G HA2 0.192 4.152 3.960 -0.000 0.000 0.252 108 G HA3 0.192 4.152 3.960 -0.000 0.000 0.252 108 G C 0.309 175.147 174.900 -0.104 0.000 1.024 108 G CA 0.808 45.892 45.100 -0.027 0.000 0.755 108 G HN 2.364 nan 8.290 nan 0.000 0.507 109 V N -3.925 115.938 119.914 -0.085 0.000 3.181 109 V HA 0.954 5.074 4.120 -0.000 0.000 0.308 109 V C 0.457 176.542 176.094 -0.015 0.000 1.214 109 V CA -0.139 62.079 62.300 -0.138 0.000 1.053 109 V CB 1.483 33.092 31.823 -0.357 0.000 1.069 109 V HN 1.179 nan 8.190 nan 0.000 0.441 110 T N -1.627 112.915 114.554 -0.020 0.000 2.849 110 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 110 T C 0.860 175.551 174.700 -0.014 0.000 1.004 110 T CA 0.288 62.402 62.100 0.023 0.000 1.021 110 T CB 1.151 70.029 68.868 0.016 0.000 1.013 110 T HN 0.834 nan 8.240 nan 0.000 0.527 111 E N 1.098 121.293 120.200 -0.008 0.000 2.033 111 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 111 E C 2.249 178.734 176.600 -0.192 0.000 1.011 111 E CA 1.647 57.929 56.400 -0.197 0.000 0.815 111 E CB -0.161 29.504 29.700 -0.060 0.000 0.755 111 E HN 0.903 nan 8.360 nan 0.000 0.451 112 E N 1.292 121.451 120.200 -0.069 0.000 2.284 112 E HA -0.284 4.066 4.350 -0.000 0.000 0.200 112 E C 1.665 178.275 176.600 0.016 0.000 1.008 112 E CA 1.410 57.795 56.400 -0.025 0.000 0.829 112 E CB -0.297 29.412 29.700 0.015 0.000 0.744 112 E HN 0.457 nan 8.360 nan 0.000 0.491 113 Q N 0.139 119.953 119.800 0.023 0.000 2.134 113 Q HA 0.164 4.504 4.340 -0.000 0.000 0.195 113 Q C 2.344 178.379 176.000 0.058 0.000 0.958 113 Q CA 0.937 56.827 55.803 0.145 0.000 0.840 113 Q CB -0.007 28.809 28.738 0.130 0.000 0.918 113 Q HN 0.404 nan 8.270 nan 0.000 0.467 114 A N 1.231 123.993 122.820 -0.097 0.000 1.858 114 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 114 A C 2.084 179.544 177.584 -0.208 0.000 1.190 114 A CA 1.424 53.364 52.037 -0.162 0.000 0.617 114 A CB -0.441 18.288 19.000 -0.453 0.000 0.827 114 A HN 0.221 nan 8.150 nan 0.000 0.443 115 M N -0.602 118.822 119.600 -0.293 0.000 2.082 115 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 115 M C 1.971 178.190 176.300 -0.136 0.000 1.071 115 M CA 2.171 57.350 55.300 -0.201 0.000 1.103 115 M CB -1.673 30.826 32.600 -0.168 0.000 1.307 115 M HN 0.525 nan 8.290 nan 0.000 0.409 116 E N 0.320 120.439 120.200 -0.135 0.000 2.017 116 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 116 E C 2.066 178.474 176.600 -0.321 0.000 0.997 116 E CA 2.037 58.326 56.400 -0.185 0.000 0.804 116 E CB -0.425 29.183 29.700 -0.153 0.000 0.757 116 E HN 0.408 nan 8.360 nan 0.000 0.448 117 A N 0.582 123.130 122.820 -0.453 0.000 1.865 117 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 117 A C 2.399 179.865 177.584 -0.195 0.000 1.191 117 A CA 1.681 53.479 52.037 -0.398 0.000 0.623 117 A CB -0.977 17.911 19.000 -0.186 0.000 0.826 117 A HN 0.360 nan 8.150 nan 0.000 0.444 118 L N -1.092 120.068 121.223 -0.105 0.000 2.265 118 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 118 L C 2.799 179.621 176.870 -0.081 0.000 1.117 118 L CA 1.492 56.294 54.840 -0.063 0.000 0.782 118 L CB -0.420 41.643 42.059 0.007 0.000 0.914 118 L HN 0.519 nan 8.230 nan 0.000 0.441 119 R N 0.420 120.864 120.500 -0.094 0.000 2.062 119 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 119 R C 2.289 178.562 176.300 -0.045 0.000 1.125 119 R CA 0.981 57.033 56.100 -0.079 0.000 0.966 119 R CB 0.048 30.319 30.300 -0.049 0.000 0.861 119 R HN 0.150 nan 8.270 nan 0.000 0.433 120 I N 1.727 122.284 120.570 -0.022 0.000 2.248 120 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 120 I C 2.552 178.674 176.117 0.008 0.000 1.107 120 I CA 1.549 62.883 61.300 0.056 0.000 1.373 120 I CB -1.592 36.370 38.000 -0.063 0.000 1.055 120 I HN 0.273 nan 8.210 nan 0.000 0.418 121 A N 0.957 123.712 122.820 -0.107 0.000 1.933 121 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 121 A C 2.507 180.031 177.584 -0.101 0.000 1.175 121 A CA 1.770 53.705 52.037 -0.170 0.000 0.628 121 A CB -1.345 17.449 19.000 -0.342 0.000 0.814 121 A HN 0.437 nan 8.150 nan 0.000 0.444 122 G N -1.826 106.911 108.800 -0.104 0.000 2.479 122 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 122 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 122 G C 1.376 176.184 174.900 -0.154 0.000 1.115 122 G CA 1.004 46.031 45.100 -0.121 0.000 0.757 122 G HN 0.700 nan 8.290 nan 0.000 0.560 123 H N 0.201 119.251 119.070 -0.033 0.000 2.529 123 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 123 H C 1.921 177.237 175.328 -0.020 0.000 0.999 123 H CA 0.892 56.925 56.048 -0.025 0.000 1.256 123 H CB 0.453 30.195 29.762 -0.033 0.000 1.402 123 H HN 0.262 nan 8.280 nan 0.000 0.566 124 K N 0.550 120.992 120.400 0.071 0.000 2.323 124 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 124 K C 0.868 177.492 176.600 0.041 0.000 1.043 124 K CA 0.054 56.366 56.287 0.041 0.000 0.997 124 K CB 0.474 32.978 32.500 0.008 0.000 0.807 124 K HN 0.180 nan 8.250 nan 0.000 0.497 125 L N 4.168 125.416 121.223 0.040 0.000 2.331 125 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 125 L C -1.297 175.594 176.870 0.036 0.000 1.106 125 L CA -1.505 53.368 54.840 0.055 0.000 0.824 125 L CB 0.849 42.958 42.059 0.084 0.000 1.142 125 L HN -0.112 nan 8.230 nan 0.000 0.443 126 P HA 0.001 nan 4.420 nan 0.000 0.250 126 P C -0.118 177.190 177.300 0.014 0.000 1.239 126 P CA 1.029 64.143 63.100 0.023 0.000 0.756 126 P CB -0.025 31.689 31.700 0.023 0.000 1.013 127 I N -1.220 119.358 120.570 0.014 0.000 2.934 127 I HA 0.323 4.493 4.170 -0.000 0.000 0.306 127 I C 0.396 176.510 176.117 -0.005 0.000 1.110 127 I CA -1.507 59.797 61.300 0.006 0.000 1.019 127 I CB 2.578 40.587 38.000 0.016 0.000 1.227 127 I HN -0.384 nan 8.210 nan 0.000 0.434 128 K N 2.391 122.786 120.400 -0.009 0.000 2.350 128 K HA 0.385 4.705 4.320 -0.000 0.000 0.279 128 K C -0.141 176.455 176.600 -0.008 0.000 1.027 128 K CA -0.008 56.270 56.287 -0.016 0.000 0.969 128 K CB 1.045 33.536 32.500 -0.014 0.000 0.954 128 K HN 0.802 nan 8.250 nan 0.000 0.474 129 T N -0.511 114.034 114.554 -0.014 0.000 2.716 129 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 129 T C -1.009 173.693 174.700 0.004 0.000 1.052 129 T CA -1.007 61.096 62.100 0.005 0.000 1.024 129 T CB 2.125 71.002 68.868 0.015 0.000 1.349 129 T HN 0.323 nan 8.240 nan 0.000 0.525 130 K N 0.475 120.890 120.400 0.024 0.000 2.557 130 K HA 0.446 4.766 4.320 -0.000 0.000 0.261 130 K C -1.820 174.814 176.600 0.057 0.000 0.932 130 K CA -0.660 55.645 56.287 0.029 0.000 0.829 130 K CB 2.055 34.570 32.500 0.025 0.000 1.358 130 K HN 0.809 nan 8.250 nan 0.000 0.430 131 I N 3.464 124.071 120.570 0.063 0.000 2.354 131 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 131 I C 0.048 176.253 176.117 0.147 0.000 0.989 131 I CA -1.240 60.123 61.300 0.104 0.000 1.188 131 I CB 1.672 39.714 38.000 0.070 0.000 1.342 131 I HN 0.079 nan 8.210 nan 0.000 0.457 132 V N 6.217 126.245 119.914 0.190 0.000 2.547 132 V HA 0.440 4.560 4.120 -0.000 0.000 0.299 132 V C 1.042 177.294 176.094 0.264 0.000 1.040 132 V CA -0.813 61.596 62.300 0.182 0.000 0.913 132 V CB 2.016 33.903 31.823 0.107 0.000 0.992 132 V HN 0.734 nan 8.190 nan 0.000 0.449 133 R N 1.978 122.585 120.500 0.179 0.000 2.104 133 R HA 0.075 4.415 4.340 -0.000 0.000 0.219 133 R C 1.353 177.498 176.300 -0.258 0.000 1.150 133 R CA 1.706 57.755 56.100 -0.085 0.000 0.900 133 R CB -0.090 30.208 30.300 -0.004 0.000 0.804 133 R HN 0.703 nan 8.270 nan 0.000 0.448 134 R N -0.757 119.676 120.500 -0.112 0.000 2.519 134 R HA -0.019 4.321 4.340 -0.000 0.000 0.050 134 R C -0.239 176.055 176.300 -0.010 0.000 0.501 134 R CA 0.933 56.985 56.100 -0.080 0.000 0.746 134 R CB -1.133 29.073 30.300 -0.157 0.000 0.882 134 R HN 0.248 nan 8.270 nan 0.000 0.576 135 D N 0.376 120.798 120.400 0.037 0.000 3.088 135 D HA -0.352 4.288 4.640 -0.000 0.000 0.553 135 D C 1.024 177.355 176.300 0.053 0.000 0.552 135 D CA 3.905 57.976 54.000 0.117 0.000 1.445 135 D CB -0.948 40.040 40.800 0.314 0.000 0.247 135 D HN 0.639 nan 8.370 nan 0.000 0.213 136 A N -4.005 118.857 122.820 0.070 0.000 2.270 136 A HA 0.071 4.391 4.320 -0.000 0.000 0.166 136 A C -0.436 177.086 177.584 -0.103 0.000 2.220 136 A CA -0.090 51.899 52.037 -0.079 0.000 1.443 136 A CB -0.523 18.374 19.000 -0.171 0.000 1.368 136 A HN 0.250 nan 8.150 nan 0.000 0.346 137 Y N 2.665 122.916 120.300 -0.081 0.000 2.863 137 Y HA 0.140 4.690 4.550 -0.000 0.000 0.359 137 Y C 1.032 176.829 175.900 -0.170 0.000 1.312 137 Y CA 1.398 59.440 58.100 -0.097 0.000 1.650 137 Y CB 0.060 38.483 38.460 -0.062 0.000 1.201 137 Y HN 0.384 nan 8.280 nan 0.000 0.531 138 D N 0.553 120.886 120.400 -0.112 0.000 3.100 138 D HA 0.281 4.921 4.640 -0.000 0.000 0.197 138 D C 0.120 176.258 176.300 -0.270 0.000 1.362 138 D CA 0.126 53.973 54.000 -0.255 0.000 1.477 138 D CB 0.576 41.252 40.800 -0.207 0.000 1.048 138 D HN 0.458 nan 8.370 nan 0.000 0.186 139 E N 0.000 120.090 120.200 -0.183 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 139 E CB 0.000 29.603 29.700 -0.162 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440