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 1y1l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVLFVCIHNT ARSVMAEALF NAMAKSWKAE SAGVEKAERV DETVKRLLAE DATA SEQUENCE RGLKAKEKPR TVDEVNLDDF DLIVTVcEES ScVVLPTDKP VTRWHIENPA DATA SEQUENCE GKDEGTYRRV LAEIEERVKK LVGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.838 176.600 0.397 0.000 0.988 1 K CA 0.000 56.395 56.287 0.180 0.000 0.838 1 K CB 0.000 32.569 32.500 0.115 0.000 1.064 2 V N 1.948 122.038 119.914 0.293 0.000 2.881 2 V HA 0.669 4.682 4.120 -0.178 0.000 0.316 2 V C -1.325 174.606 176.094 -0.271 0.000 1.070 2 V CA -1.054 61.204 62.300 -0.069 0.000 0.976 2 V CB 1.696 33.158 31.823 -0.601 0.000 1.038 2 V HN 0.713 nan 8.190 nan 0.000 0.446 3 L N 4.983 125.852 121.223 -0.589 0.000 2.349 3 L HA 0.587 4.820 4.340 -0.178 0.000 0.278 3 L C -1.584 174.853 176.870 -0.723 0.000 0.996 3 L CA -0.506 53.873 54.840 -0.768 0.000 0.825 3 L CB 1.489 42.754 42.059 -1.323 0.000 1.243 3 L HN 0.682 nan 8.230 nan 0.000 0.412 4 F N 5.155 124.875 119.950 -0.382 0.000 2.371 4 F HA 0.413 4.902 4.527 -0.064 0.000 0.363 4 F C 0.185 175.820 175.800 -0.276 0.000 1.122 4 F CA -0.509 57.288 58.000 -0.339 0.000 1.129 4 F CB 1.619 40.463 39.000 -0.260 0.000 1.173 4 F HN 0.147 nan 8.300 nan 0.000 0.489 5 V N 5.123 124.954 119.914 -0.139 0.000 2.604 5 V HA 0.797 4.811 4.120 -0.178 0.000 0.305 5 V C -0.572 175.475 176.094 -0.078 0.000 1.043 5 V CA -0.604 61.626 62.300 -0.116 0.000 0.888 5 V CB 1.167 32.892 31.823 -0.162 0.000 0.995 5 V HN 1.025 nan 8.190 nan 0.000 0.429 6 C N 5.555 124.831 119.300 -0.041 0.000 3.256 6 C HA 0.646 5.000 4.460 -0.178 0.000 0.361 6 C C 1.290 176.298 174.990 0.029 0.000 1.665 6 C CA -0.565 58.452 59.018 -0.002 0.000 1.445 6 C CB 0.861 28.607 27.740 0.009 0.000 2.144 6 C HN 0.911 nan 8.230 nan 0.000 0.448 7 I N 1.277 121.909 120.570 0.104 0.000 2.138 7 I HA -0.098 3.965 4.170 -0.178 0.000 0.225 7 I C 2.641 178.858 176.117 0.167 0.000 1.057 7 I CA 2.193 63.571 61.300 0.130 0.000 1.343 7 I CB -0.881 37.204 38.000 0.141 0.000 1.118 7 I HN 0.953 nan 8.210 nan 0.000 0.395 8 H N 0.957 120.025 119.070 -0.003 0.000 2.545 8 H HA -0.008 4.451 4.556 -0.161 0.000 0.282 8 H C 0.686 176.016 175.328 0.003 0.000 1.020 8 H CA 0.616 56.665 56.048 0.002 0.000 1.243 8 H CB -0.545 29.221 29.762 0.008 0.000 1.377 8 H HN 0.480 nan 8.280 nan 0.000 0.581 9 N N 0.334 118.935 118.700 -0.166 0.000 2.641 9 N HA -0.198 4.435 4.740 -0.178 0.000 0.267 9 N C -0.585 174.820 175.510 -0.176 0.000 1.087 9 N CA 0.510 53.469 53.050 -0.152 0.000 0.731 9 N CB -0.437 38.013 38.487 -0.061 0.000 0.886 9 N HN 0.615 nan 8.380 nan 0.000 0.547 10 T N -1.121 113.262 114.554 -0.286 0.000 3.010 10 T HA 0.376 4.619 4.350 -0.178 0.000 0.253 10 T C 1.047 175.685 174.700 -0.104 0.000 0.939 10 T CA 0.676 62.675 62.100 -0.169 0.000 0.910 10 T CB 0.415 69.185 68.868 -0.163 0.000 1.226 10 T HN 0.566 nan 8.240 nan 0.000 0.508 11 A N 1.587 124.320 122.820 -0.145 0.000 1.962 11 A HA 0.410 4.623 4.320 -0.178 0.000 0.202 11 A C 1.804 179.347 177.584 -0.068 0.000 2.303 11 A CA -0.034 51.971 52.037 -0.054 0.000 1.341 11 A CB -0.194 18.786 19.000 -0.034 0.000 1.044 11 A HN 0.123 nan 8.150 nan 0.000 0.583 12 R N 0.924 121.372 120.500 -0.086 0.000 2.112 12 R HA -0.161 4.072 4.340 -0.178 0.000 0.242 12 R C 2.385 178.645 176.300 -0.067 0.000 1.137 12 R CA 2.011 58.077 56.100 -0.056 0.000 0.944 12 R CB -0.822 29.464 30.300 -0.023 0.000 0.857 12 R HN 0.548 nan 8.270 nan 0.000 0.435 13 S N 0.876 116.533 115.700 -0.071 0.000 2.359 13 S HA -0.143 4.220 4.470 -0.178 0.000 0.223 13 S C 2.255 176.793 174.600 -0.103 0.000 1.039 13 S CA 1.797 59.959 58.200 -0.062 0.000 1.042 13 S CB -0.514 62.651 63.200 -0.058 0.000 0.915 13 S HN 0.120 nan 8.310 nan 0.000 0.439 14 V N 1.978 121.841 119.914 -0.084 0.000 2.427 14 V HA -0.170 3.843 4.120 -0.178 0.000 0.248 14 V C 2.259 178.298 176.094 -0.091 0.000 1.051 14 V CA 1.654 63.911 62.300 -0.071 0.000 1.048 14 V CB -0.823 30.975 31.823 -0.040 0.000 0.666 14 V HN 0.431 nan 8.190 nan 0.000 0.456 15 M N 0.156 119.702 119.600 -0.090 0.000 2.077 15 M HA -0.123 4.250 4.480 -0.178 0.000 0.261 15 M C 2.504 178.709 176.300 -0.158 0.000 1.070 15 M CA 2.207 57.458 55.300 -0.081 0.000 1.125 15 M CB -0.651 31.923 32.600 -0.043 0.000 1.339 15 M HN 0.369 nan 8.290 nan 0.000 0.409 16 A N 0.203 122.856 122.820 -0.279 0.000 1.917 16 A HA -0.268 3.945 4.320 -0.178 0.000 0.219 16 A C 1.958 179.077 177.584 -0.774 0.000 1.182 16 A CA 2.260 53.957 52.037 -0.566 0.000 0.633 16 A CB -0.996 17.463 19.000 -0.902 0.000 0.819 16 A HN 0.627 nan 8.150 nan 0.000 0.448 17 E N -0.135 119.666 120.200 -0.665 0.000 2.012 17 E HA -0.181 4.062 4.350 -0.178 0.000 0.197 17 E C 2.187 178.773 176.600 -0.022 0.000 1.007 17 E CA 1.447 57.686 56.400 -0.269 0.000 0.816 17 E CB -0.384 29.271 29.700 -0.075 0.000 0.762 17 E HN 0.498 nan 8.360 nan 0.000 0.451 18 A N 0.928 123.730 122.820 -0.030 0.000 1.917 18 A HA -0.190 4.023 4.320 -0.178 0.000 0.219 18 A C 2.302 179.909 177.584 0.039 0.000 1.182 18 A CA 1.656 53.706 52.037 0.022 0.000 0.633 18 A CB -0.783 18.219 19.000 0.003 0.000 0.819 18 A HN 0.376 nan 8.150 nan 0.000 0.448 19 L N -2.482 118.747 121.223 0.010 0.000 2.056 19 L HA -0.108 4.125 4.340 -0.178 0.000 0.207 19 L C 2.431 179.339 176.870 0.063 0.000 1.078 19 L CA 1.367 56.220 54.840 0.021 0.000 0.749 19 L CB -0.506 41.552 42.059 -0.001 0.000 0.901 19 L HN 0.499 nan 8.230 nan 0.000 0.433 20 F N 1.358 121.295 119.950 -0.020 0.000 2.046 20 F HA -0.287 4.139 4.527 -0.169 0.000 0.297 20 F C 2.246 178.103 175.800 0.095 0.000 1.123 20 F CA 2.192 60.242 58.000 0.082 0.000 1.199 20 F CB -0.407 38.713 39.000 0.200 0.000 0.972 20 F HN 0.093 nan 8.300 nan 0.000 0.474 21 N N -0.085 118.830 118.700 0.359 0.000 2.137 21 N HA -0.219 4.414 4.740 -0.178 0.000 0.190 21 N C 1.685 177.250 175.510 0.092 0.000 1.017 21 N CA 0.935 54.133 53.050 0.247 0.000 0.859 21 N CB -0.362 38.256 38.487 0.219 0.000 1.002 21 N HN 0.394 nan 8.380 nan 0.000 0.428 22 A N -0.042 122.808 122.820 0.051 0.000 2.206 22 A HA 0.068 4.281 4.320 -0.178 0.000 0.211 22 A C 1.837 179.406 177.584 -0.025 0.000 1.158 22 A CA 0.750 52.796 52.037 0.015 0.000 0.761 22 A CB -0.042 18.966 19.000 0.013 0.000 0.801 22 A HN 0.224 nan 8.150 nan 0.000 0.473 23 M N -1.388 118.164 119.600 -0.080 0.000 2.564 23 M HA 0.261 4.634 4.480 -0.178 0.000 0.254 23 M C 0.929 177.124 176.300 -0.175 0.000 1.299 23 M CA 0.271 55.494 55.300 -0.129 0.000 1.143 23 M CB 0.315 32.818 32.600 -0.163 0.000 1.427 23 M HN 0.273 nan 8.290 nan 0.000 0.538 24 A N 1.338 124.006 122.820 -0.254 0.000 2.363 24 A HA 0.240 4.453 4.320 -0.178 0.000 0.270 24 A C 1.016 178.603 177.584 0.005 0.000 1.121 24 A CA -0.204 51.717 52.037 -0.194 0.000 0.800 24 A CB 0.677 19.491 19.000 -0.310 0.000 1.052 24 A HN 0.139 nan 8.150 nan 0.000 0.493 25 K N 1.207 121.636 120.400 0.048 0.000 2.108 25 K HA -0.056 4.157 4.320 -0.178 0.000 0.204 25 K C 1.888 178.561 176.600 0.123 0.000 1.036 25 K CA 1.949 58.280 56.287 0.074 0.000 0.965 25 K CB -0.246 32.287 32.500 0.055 0.000 0.804 25 K HN 0.782 nan 8.250 nan 0.000 0.454 26 S N -0.921 114.887 115.700 0.181 0.000 2.427 26 S HA 0.043 4.406 4.470 -0.178 0.000 0.224 26 S C 0.768 175.513 174.600 0.242 0.000 1.047 26 S CA -0.466 57.839 58.200 0.175 0.000 0.953 26 S CB -0.476 62.809 63.200 0.141 0.000 0.824 26 S HN 0.217 nan 8.310 nan 0.000 0.502 27 W N 2.798 124.184 121.300 0.142 0.000 2.150 27 W HA 0.557 5.108 4.660 -0.182 0.000 0.341 27 W C 0.783 177.503 176.519 0.335 0.000 1.276 27 W CA -0.497 56.996 57.345 0.247 0.000 1.238 27 W CB 0.519 30.221 29.460 0.403 0.000 1.128 27 W HN 0.096 nan 8.180 nan 0.000 0.581 28 K N 1.216 121.949 120.400 0.554 0.000 2.331 28 K HA 0.917 5.130 4.320 -0.178 0.000 0.238 28 K C -0.925 175.902 176.600 0.378 0.000 1.058 28 K CA -1.170 55.374 56.287 0.429 0.000 0.871 28 K CB 1.949 34.585 32.500 0.227 0.000 1.292 28 K HN 0.427 nan 8.250 nan 0.000 0.470 29 A N 0.781 123.772 122.820 0.284 0.000 2.572 29 A HA 0.600 4.813 4.320 -0.178 0.000 0.295 29 A C -1.488 176.225 177.584 0.215 0.000 1.072 29 A CA -0.622 51.519 52.037 0.173 0.000 0.691 29 A CB 1.586 20.681 19.000 0.159 0.000 1.291 29 A HN 0.667 nan 8.150 nan 0.000 0.404 30 E N -0.389 119.937 120.200 0.209 0.000 2.456 30 E HA 0.717 4.960 4.350 -0.178 0.000 0.276 30 E C -1.108 175.548 176.600 0.093 0.000 0.981 30 E CA -0.729 55.777 56.400 0.177 0.000 0.814 30 E CB 2.403 32.285 29.700 0.303 0.000 1.382 30 E HN 0.842 nan 8.360 nan 0.000 0.459 31 S N -0.507 115.215 115.700 0.037 0.000 2.588 31 S HA 0.937 5.300 4.470 -0.178 0.000 0.275 31 S C -1.022 173.545 174.600 -0.054 0.000 1.130 31 S CA -0.732 57.464 58.200 -0.007 0.000 0.855 31 S CB 2.123 65.335 63.200 0.021 0.000 1.116 31 S HN 0.697 nan 8.310 nan 0.000 0.472 32 A N 0.288 123.057 122.820 -0.084 0.000 2.602 32 A HA 0.989 5.202 4.320 -0.178 0.000 0.290 32 A C -0.263 177.284 177.584 -0.061 0.000 1.114 32 A CA -0.456 51.538 52.037 -0.072 0.000 0.683 32 A CB 1.125 20.064 19.000 -0.103 0.000 1.281 32 A HN 1.771 nan 8.150 nan 0.000 0.416 33 G N -1.179 107.599 108.800 -0.037 0.000 2.574 33 G HA2 0.530 4.383 3.960 -0.178 0.000 0.299 33 G HA3 0.530 4.383 3.960 -0.178 0.000 0.299 33 G C 0.251 175.146 174.900 -0.008 0.000 1.298 33 G CA 0.061 45.149 45.100 -0.019 0.000 0.952 33 G HN 0.959 nan 8.290 nan 0.000 0.477 34 V N -0.361 119.557 119.914 0.006 0.000 2.548 34 V HA 0.072 4.085 4.120 -0.178 0.000 0.249 34 V C 1.112 177.216 176.094 0.016 0.000 1.055 34 V CA 1.676 63.979 62.300 0.006 0.000 1.065 34 V CB -0.216 31.613 31.823 0.009 0.000 0.681 34 V HN 0.687 nan 8.190 nan 0.000 0.462 35 E N 0.359 120.579 120.200 0.034 0.000 2.343 35 E HA 0.395 4.638 4.350 -0.178 0.000 0.270 35 E C -0.663 175.963 176.600 0.044 0.000 0.895 35 E CA -0.919 55.503 56.400 0.036 0.000 0.767 35 E CB 2.002 31.724 29.700 0.038 0.000 1.248 35 E HN 0.397 nan 8.360 nan 0.000 0.440 36 K N 0.869 121.289 120.400 0.034 0.000 2.469 36 K HA 0.439 4.652 4.320 -0.178 0.000 0.274 36 K C -1.035 175.592 176.600 0.046 0.000 0.983 36 K CA -0.067 56.239 56.287 0.033 0.000 0.974 36 K CB 1.017 33.532 32.500 0.024 0.000 0.913 36 K HN 0.391 nan 8.250 nan 0.000 0.493 37 A N 2.220 125.063 122.820 0.038 0.000 2.517 37 A HA 0.270 4.483 4.320 -0.178 0.000 0.297 37 A C 0.004 177.605 177.584 0.028 0.000 1.050 37 A CA -0.897 51.166 52.037 0.044 0.000 0.694 37 A CB 1.240 20.269 19.000 0.049 0.000 1.277 37 A HN 0.790 nan 8.150 nan 0.000 0.400 38 E N 0.800 121.018 120.200 0.029 0.000 2.051 38 E HA -0.043 4.200 4.350 -0.178 0.000 0.189 38 E C 0.330 176.941 176.600 0.018 0.000 0.979 38 E CA 1.045 57.458 56.400 0.021 0.000 0.803 38 E CB -0.123 29.590 29.700 0.021 0.000 0.761 38 E HN 0.696 nan 8.360 nan 0.000 0.451 39 R N 0.096 120.608 120.500 0.020 0.000 2.803 39 R HA 0.549 4.782 4.340 -0.178 0.000 0.276 39 R C -0.593 175.714 176.300 0.012 0.000 0.978 39 R CA -0.938 55.171 56.100 0.016 0.000 0.939 39 R CB 0.806 31.116 30.300 0.017 0.000 1.179 39 R HN -0.236 nan 8.270 nan 0.000 0.472 40 V N 2.359 122.277 119.914 0.007 0.000 2.649 40 V HA 0.089 4.103 4.120 -0.178 0.000 0.292 40 V C 0.355 176.458 176.094 0.015 0.000 1.055 40 V CA -0.361 61.940 62.300 0.003 0.000 1.023 40 V CB 1.236 33.059 31.823 0.001 0.000 0.992 40 V HN 0.803 nan 8.190 nan 0.000 0.480 41 D N 3.489 123.906 120.400 0.029 0.000 2.571 41 D HA -0.060 4.473 4.640 -0.178 0.000 0.231 41 D C 0.948 177.260 176.300 0.020 0.000 1.133 41 D CA 0.095 54.128 54.000 0.054 0.000 0.862 41 D CB 1.006 41.895 40.800 0.149 0.000 1.179 41 D HN 0.553 nan 8.370 nan 0.000 0.474 42 E N 2.054 122.247 120.200 -0.012 0.000 2.216 42 E HA -0.081 4.162 4.350 -0.178 0.000 0.192 42 E C 1.854 178.408 176.600 -0.076 0.000 0.988 42 E CA 0.750 57.128 56.400 -0.037 0.000 0.834 42 E CB -0.166 29.510 29.700 -0.041 0.000 0.772 42 E HN 0.523 nan 8.360 nan 0.000 0.479 43 T N 1.224 115.685 114.554 -0.156 0.000 2.821 43 T HA -0.071 4.172 4.350 -0.178 0.000 0.267 43 T C 2.193 176.832 174.700 -0.102 0.000 1.046 43 T CA 1.035 62.969 62.100 -0.276 0.000 1.139 43 T CB -0.157 68.203 68.868 -0.847 0.000 0.871 43 T HN -0.034 nan 8.240 nan 0.000 0.454 44 V N 2.836 122.763 119.914 0.022 0.000 2.270 44 V HA -0.209 3.804 4.120 -0.178 0.000 0.245 44 V C 2.553 178.667 176.094 0.034 0.000 1.043 44 V CA 1.956 64.312 62.300 0.092 0.000 1.014 44 V CB -0.665 31.228 31.823 0.117 0.000 0.645 44 V HN 0.632 nan 8.190 nan 0.000 0.447 45 K N 0.987 121.396 120.400 0.015 0.000 2.209 45 K HA -0.229 3.984 4.320 -0.178 0.000 0.204 45 K C 2.248 178.847 176.600 -0.001 0.000 1.048 45 K CA 1.763 58.054 56.287 0.006 0.000 0.940 45 K CB -0.336 32.165 32.500 0.002 0.000 0.729 45 K HN 0.379 nan 8.250 nan 0.000 0.451 46 R N 0.860 121.352 120.500 -0.013 0.000 2.057 46 R HA -0.074 4.159 4.340 -0.178 0.000 0.229 46 R C 2.088 178.382 176.300 -0.009 0.000 1.136 46 R CA 0.937 57.026 56.100 -0.019 0.000 0.952 46 R CB -0.244 30.032 30.300 -0.040 0.000 0.848 46 R HN 0.154 nan 8.270 nan 0.000 0.430 47 L N 1.295 122.517 121.223 -0.003 0.000 2.079 47 L HA -0.139 4.094 4.340 -0.178 0.000 0.210 47 L C 2.310 179.189 176.870 0.015 0.000 1.081 47 L CA 1.498 56.346 54.840 0.013 0.000 0.752 47 L CB -0.577 41.508 42.059 0.042 0.000 0.896 47 L HN 0.267 nan 8.230 nan 0.000 0.433 48 L N -1.694 119.538 121.223 0.016 0.000 2.095 48 L HA -0.081 4.152 4.340 -0.178 0.000 0.204 48 L C 2.533 179.408 176.870 0.008 0.000 1.080 48 L CA 0.936 55.783 54.840 0.012 0.000 0.759 48 L CB -0.669 41.397 42.059 0.012 0.000 0.914 48 L HN 0.220 nan 8.230 nan 0.000 0.439 49 A N -0.366 122.457 122.820 0.006 0.000 2.070 49 A HA -0.235 3.979 4.320 -0.178 0.000 0.220 49 A C 2.192 179.778 177.584 0.002 0.000 1.159 49 A CA 1.555 53.594 52.037 0.004 0.000 0.656 49 A CB -0.425 18.576 19.000 0.001 0.000 0.800 49 A HN 0.469 nan 8.150 nan 0.000 0.453 50 E N -0.662 119.539 120.200 0.002 0.000 2.347 50 E HA -0.071 4.172 4.350 -0.178 0.000 0.196 50 E C 1.846 178.448 176.600 0.003 0.000 1.008 50 E CA 0.458 56.858 56.400 0.001 0.000 0.852 50 E CB -0.012 29.689 29.700 0.000 0.000 0.783 50 E HN 0.560 nan 8.360 nan 0.000 0.505 51 R N -0.954 119.549 120.500 0.004 0.000 2.468 51 R HA 0.109 4.342 4.340 -0.178 0.000 0.280 51 R C 0.430 176.733 176.300 0.005 0.000 0.963 51 R CA 0.664 56.767 56.100 0.004 0.000 1.083 51 R CB 0.473 30.776 30.300 0.005 0.000 1.200 51 R HN 0.218 nan 8.270 nan 0.000 0.541 52 G N 1.514 110.317 108.800 0.005 0.000 2.198 52 G HA2 -0.244 3.609 3.960 -0.178 0.000 0.257 52 G HA3 -0.244 3.609 3.960 -0.178 0.000 0.257 52 G C -0.364 174.542 174.900 0.010 0.000 1.042 52 G CA 0.224 45.328 45.100 0.007 0.000 0.791 52 G HN 0.229 nan 8.290 nan 0.000 0.502 53 L N -0.761 120.468 121.223 0.010 0.000 2.365 53 L HA 0.626 4.859 4.340 -0.178 0.000 0.273 53 L C -0.196 176.681 176.870 0.013 0.000 1.000 53 L CA -1.255 53.593 54.840 0.013 0.000 0.819 53 L CB 2.039 44.105 42.059 0.013 0.000 1.284 53 L HN 0.006 nan 8.230 nan 0.000 0.418 54 K N 2.263 122.672 120.400 0.016 0.000 2.234 54 K HA 0.650 4.863 4.320 -0.178 0.000 0.277 54 K C -0.064 176.545 176.600 0.015 0.000 1.038 54 K CA -0.228 56.068 56.287 0.014 0.000 0.888 54 K CB 1.731 34.241 32.500 0.016 0.000 1.091 54 K HN 0.599 nan 8.250 nan 0.000 0.467 55 A N 2.637 125.464 122.820 0.011 0.000 2.310 55 A HA 0.187 4.400 4.320 -0.178 0.000 0.260 55 A C -0.033 177.558 177.584 0.012 0.000 1.112 55 A CA -0.368 51.674 52.037 0.009 0.000 0.804 55 A CB 0.158 19.162 19.000 0.007 0.000 1.081 55 A HN 0.767 nan 8.150 nan 0.000 0.499 56 K N -0.514 119.891 120.400 0.009 0.000 2.414 56 K HA 0.040 4.253 4.320 -0.178 0.000 0.272 56 K C 0.514 177.121 176.600 0.012 0.000 0.993 56 K CA 0.429 56.725 56.287 0.014 0.000 0.964 56 K CB 0.358 32.865 32.500 0.012 0.000 0.925 56 K HN 0.647 nan 8.250 nan 0.000 0.487 57 E N 2.443 122.652 120.200 0.015 0.000 2.077 57 E HA -0.169 4.074 4.350 -0.178 0.000 0.193 57 E C -0.391 176.215 176.600 0.010 0.000 0.989 57 E CA 1.548 57.955 56.400 0.013 0.000 0.800 57 E CB -0.099 29.610 29.700 0.014 0.000 0.746 57 E HN 0.590 nan 8.360 nan 0.000 0.452 58 K N -0.987 119.419 120.400 0.011 0.000 2.542 58 K HA 0.450 4.663 4.320 -0.178 0.000 0.259 58 K C -3.173 173.431 176.600 0.007 0.000 0.932 58 K CA -2.252 54.040 56.287 0.009 0.000 0.820 58 K CB 1.919 34.425 32.500 0.011 0.000 1.345 58 K HN -0.304 nan 8.250 nan 0.000 0.432 59 P HA -0.027 nan 4.420 nan 0.000 0.264 59 P C -1.160 176.142 177.300 0.003 0.000 1.193 59 P CA -0.034 63.063 63.100 -0.004 0.000 0.763 59 P CB 0.366 32.061 31.700 -0.008 0.000 0.810 60 R N 1.321 121.822 120.500 0.002 0.000 2.360 60 R HA 0.522 4.755 4.340 -0.178 0.000 0.318 60 R C -0.725 175.576 176.300 0.002 0.000 0.950 60 R CA -0.616 55.489 56.100 0.008 0.000 0.837 60 R CB 0.255 30.567 30.300 0.019 0.000 1.165 60 R HN 0.203 nan 8.270 nan 0.000 0.458 61 T N 2.206 116.763 114.554 0.006 0.000 2.932 61 T HA -0.066 4.177 4.350 -0.178 0.000 0.312 61 T C 1.331 176.029 174.700 -0.003 0.000 1.071 61 T CA -0.407 61.694 62.100 0.002 0.000 1.128 61 T CB 1.545 70.418 68.868 0.008 0.000 0.984 61 T HN 0.544 nan 8.240 nan 0.000 0.549 62 V N 1.235 121.140 119.914 -0.015 0.000 3.078 62 V HA -0.102 3.911 4.120 -0.178 0.000 0.265 62 V C 1.898 177.990 176.094 -0.004 0.000 1.122 62 V CA 1.823 64.108 62.300 -0.025 0.000 1.141 62 V CB -0.454 31.340 31.823 -0.049 0.000 0.735 62 V HN 0.879 nan 8.190 nan 0.000 0.498 63 D N 0.302 120.703 120.400 0.002 0.000 2.149 63 D HA -0.127 4.406 4.640 -0.178 0.000 0.201 63 D C 1.907 178.217 176.300 0.016 0.000 0.972 63 D CA 1.083 55.088 54.000 0.008 0.000 0.835 63 D CB -0.065 40.739 40.800 0.007 0.000 0.966 63 D HN 0.618 nan 8.370 nan 0.000 0.476 64 E N -0.595 119.616 120.200 0.019 0.000 2.485 64 E HA 0.086 4.329 4.350 -0.178 0.000 0.194 64 E C -0.522 176.103 176.600 0.041 0.000 1.098 64 E CA -0.029 56.386 56.400 0.025 0.000 0.878 64 E CB 0.848 30.561 29.700 0.023 0.000 0.939 64 E HN 0.068 nan 8.360 nan 0.000 0.503 65 V N 1.250 121.194 119.914 0.050 0.000 2.623 65 V HA 0.146 4.159 4.120 -0.178 0.000 0.304 65 V C -0.667 175.490 176.094 0.106 0.000 1.054 65 V CA -1.092 61.265 62.300 0.095 0.000 0.882 65 V CB 1.868 33.764 31.823 0.122 0.000 1.002 65 V HN 0.081 nan 8.190 nan 0.000 0.424 66 N N 3.991 122.758 118.700 0.111 0.000 2.482 66 N HA 0.350 4.983 4.740 -0.178 0.000 0.242 66 N C 1.229 176.836 175.510 0.161 0.000 1.100 66 N CA -0.337 52.766 53.050 0.088 0.000 0.946 66 N CB 0.840 39.347 38.487 0.032 0.000 1.227 66 N HN 0.647 nan 8.380 nan 0.000 0.508 67 L N 0.984 122.312 121.223 0.175 0.000 2.064 67 L HA -0.299 3.934 4.340 -0.178 0.000 0.216 67 L C 1.291 178.312 176.870 0.251 0.000 1.077 67 L CA 1.267 56.258 54.840 0.252 0.000 0.766 67 L CB -0.215 41.900 42.059 0.094 0.000 0.890 67 L HN 0.567 nan 8.230 nan 0.000 0.435 68 D N -0.098 120.361 120.400 0.099 0.000 2.315 68 D HA -0.188 4.345 4.640 -0.178 0.000 0.211 68 D C 1.597 177.883 176.300 -0.024 0.000 0.977 68 D CA 1.101 55.124 54.000 0.039 0.000 0.894 68 D CB -0.286 40.517 40.800 0.005 0.000 0.910 68 D HN 0.421 nan 8.370 nan 0.000 0.490 69 D N -0.230 120.106 120.400 -0.107 0.000 2.178 69 D HA -0.086 4.447 4.640 -0.178 0.000 0.201 69 D C 0.706 176.716 176.300 -0.482 0.000 0.980 69 D CA 0.511 54.295 54.000 -0.359 0.000 0.842 69 D CB -0.081 40.363 40.800 -0.593 0.000 0.948 69 D HN 0.221 nan 8.370 nan 0.000 0.472 70 F N 0.629 120.545 119.950 -0.057 0.000 2.370 70 F HA 0.219 4.656 4.527 -0.149 0.000 0.319 70 F C 1.658 177.428 175.800 -0.049 0.000 1.129 70 F CA -0.367 57.597 58.000 -0.060 0.000 1.109 70 F CB 0.734 39.692 39.000 -0.069 0.000 1.262 70 F HN -0.248 nan 8.300 nan 0.000 0.534 71 D N 0.657 121.155 120.400 0.164 0.000 2.500 71 D HA 0.142 4.675 4.640 -0.178 0.000 0.217 71 D C -0.617 175.807 176.300 0.206 0.000 1.159 71 D CA 0.553 54.626 54.000 0.121 0.000 0.828 71 D CB 1.568 42.367 40.800 -0.002 0.000 1.039 71 D HN 0.134 nan 8.370 nan 0.000 0.512 72 L N 2.107 123.439 121.223 0.183 0.000 2.973 72 L HA 0.248 4.481 4.340 -0.178 0.000 0.254 72 L C -2.074 174.716 176.870 -0.135 0.000 0.947 72 L CA -0.295 54.571 54.840 0.043 0.000 1.064 72 L CB 1.905 43.998 42.059 0.057 0.000 1.534 72 L HN -0.156 nan 8.230 nan 0.000 0.504 73 I N 6.367 126.824 120.570 -0.188 0.000 2.306 73 I HA 0.234 4.297 4.170 -0.178 0.000 0.288 73 I C -0.830 175.044 176.117 -0.404 0.000 1.036 73 I CA -0.209 60.889 61.300 -0.337 0.000 1.221 73 I CB 1.753 39.587 38.000 -0.276 0.000 1.385 73 I HN 0.461 nan 8.210 nan 0.000 0.472 74 V N 8.189 127.731 119.914 -0.620 0.000 2.461 74 V HA 0.403 4.416 4.120 -0.178 0.000 0.275 74 V C 0.018 175.754 176.094 -0.597 0.000 1.047 74 V CA 0.225 62.086 62.300 -0.732 0.000 0.955 74 V CB 1.304 32.427 31.823 -1.167 0.000 0.988 74 V HN 0.852 nan 8.190 nan 0.000 0.471 75 T N 6.590 120.863 114.554 -0.468 0.000 2.756 75 T HA 0.376 4.619 4.350 -0.178 0.000 0.290 75 T C -0.203 174.348 174.700 -0.249 0.000 0.985 75 T CA -0.204 61.718 62.100 -0.296 0.000 0.955 75 T CB 1.182 69.932 68.868 -0.197 0.000 0.930 75 T HN 0.599 nan 8.240 nan 0.000 0.451 76 V N 4.888 124.717 119.914 -0.142 0.000 2.338 76 V HA 0.127 4.140 4.120 -0.178 0.000 0.255 76 V C 0.685 176.784 176.094 0.009 0.000 1.082 76 V CA -0.677 61.617 62.300 -0.010 0.000 0.951 76 V CB -0.967 30.891 31.823 0.059 0.000 1.102 76 V HN 1.040 nan 8.190 nan 0.000 0.489 77 c N 4.202 122.798 118.600 -0.006 0.000 2.422 77 c HA 0.451 4.914 4.570 -0.178 0.000 0.364 77 c C 0.995 175.168 174.090 0.140 0.000 1.251 77 c CA -0.996 55.358 56.329 0.041 0.000 2.441 77 c CB 0.323 42.832 42.510 -0.001 0.000 2.393 77 c HN 0.729 nan 8.230 nan 0.000 0.606 78 E N 0.529 120.817 120.200 0.147 0.000 3.218 78 E HA 0.054 4.297 4.350 -0.178 0.000 0.265 78 E C 1.078 177.779 176.600 0.167 0.000 1.393 78 E CA -0.365 56.111 56.400 0.128 0.000 1.160 78 E CB 0.100 29.843 29.700 0.072 0.000 1.272 78 E HN 0.778 nan 8.360 nan 0.000 0.720 79 E N 0.175 120.419 120.200 0.074 0.000 2.153 79 E HA -0.143 4.100 4.350 -0.178 0.000 0.194 79 E C 0.032 176.605 176.600 -0.044 0.000 0.988 79 E CA 1.162 57.566 56.400 0.007 0.000 0.811 79 E CB 0.216 29.911 29.700 -0.009 0.000 0.746 79 E HN 0.359 nan 8.360 nan 0.000 0.466 80 S N -0.689 115.017 115.700 0.010 0.000 2.584 80 S HA 0.162 4.525 4.470 -0.178 0.000 0.189 80 S C -0.648 173.975 174.600 0.038 0.000 0.869 80 S CA -0.303 57.898 58.200 0.002 0.000 1.097 80 S CB 0.226 63.413 63.200 -0.023 0.000 1.677 80 S HN 0.116 nan 8.310 nan 0.000 0.460 81 S N -0.553 115.194 115.700 0.077 0.000 2.835 81 S HA 0.252 4.615 4.470 -0.178 0.000 0.140 81 S C -0.394 174.247 174.600 0.069 0.000 1.131 81 S CA -0.559 57.676 58.200 0.059 0.000 1.110 81 S CB -0.503 62.718 63.200 0.034 0.000 1.683 81 S HN 0.583 nan 8.310 nan 0.000 0.473 82 c N 2.760 121.411 118.600 0.086 0.000 2.555 82 c HA 0.549 5.012 4.570 -0.178 0.000 0.385 82 c C 1.126 175.226 174.090 0.018 0.000 1.296 82 c CA 0.054 56.413 56.329 0.050 0.000 1.757 82 c CB -0.693 41.849 42.510 0.054 0.000 2.445 82 c HN 0.792 nan 8.230 nan 0.000 0.571 83 V N 7.770 127.685 119.914 0.000 0.000 2.715 83 V HA 0.387 4.400 4.120 -0.178 0.000 0.299 83 V C 0.154 176.232 176.094 -0.025 0.000 1.054 83 V CA 0.287 62.581 62.300 -0.010 0.000 1.077 83 V CB 1.524 33.340 31.823 -0.012 0.000 0.972 83 V HN 0.730 nan 8.190 nan 0.000 0.484 84 V N 7.466 127.367 119.914 -0.021 0.000 2.532 84 V HA 0.585 4.598 4.120 -0.178 0.000 0.295 84 V C -0.311 175.764 176.094 -0.031 0.000 1.041 84 V CA -0.543 61.740 62.300 -0.027 0.000 0.926 84 V CB 1.752 33.565 31.823 -0.016 0.000 0.992 84 V HN 0.857 nan 8.190 nan 0.000 0.457 85 L N 6.990 128.189 121.223 -0.040 0.000 2.322 85 L HA 0.600 4.833 4.340 -0.178 0.000 0.269 85 L C -1.959 174.895 176.870 -0.027 0.000 1.012 85 L CA -1.515 53.302 54.840 -0.039 0.000 0.815 85 L CB 1.583 43.607 42.059 -0.059 0.000 1.295 85 L HN 0.514 nan 8.230 nan 0.000 0.438 86 P HA 0.073 nan 4.420 nan 0.000 0.235 86 P C -0.596 176.700 177.300 -0.007 0.000 1.765 86 P CA 0.132 63.226 63.100 -0.011 0.000 1.034 86 P CB 0.015 31.712 31.700 -0.006 0.000 1.984 87 T N 0.248 114.795 114.554 -0.010 0.000 3.295 87 T HA 0.114 4.357 4.350 -0.178 0.000 0.331 87 T C 0.204 174.900 174.700 -0.007 0.000 1.142 87 T CA -0.480 61.617 62.100 -0.005 0.000 1.078 87 T CB 0.943 69.809 68.868 -0.003 0.000 1.150 87 T HN 0.013 nan 8.240 nan 0.000 0.465 88 D N 2.706 123.105 120.400 -0.002 0.000 2.352 88 D HA 0.044 4.577 4.640 -0.178 0.000 0.232 88 D C 0.891 177.191 176.300 0.000 0.000 1.055 88 D CA 0.286 54.285 54.000 -0.002 0.000 0.891 88 D CB 0.497 41.297 40.800 0.000 0.000 0.897 88 D HN 0.262 nan 8.370 nan 0.000 0.529 89 K N 1.479 121.879 120.400 0.001 0.000 2.136 89 K HA 0.196 4.409 4.320 -0.178 0.000 0.237 89 K C -2.129 174.470 176.600 -0.002 0.000 1.048 89 K CA -1.142 55.149 56.287 0.006 0.000 0.880 89 K CB -0.073 32.435 32.500 0.015 0.000 1.105 89 K HN 0.005 nan 8.250 nan 0.000 0.507 90 P HA 0.160 nan 4.420 nan 0.000 0.286 90 P C -0.902 176.373 177.300 -0.041 0.000 1.269 90 P CA -0.362 62.735 63.100 -0.006 0.000 0.787 90 P CB 1.038 32.750 31.700 0.019 0.000 0.920 91 V N 2.181 122.059 119.914 -0.060 0.000 2.851 91 V HA 0.571 4.584 4.120 -0.178 0.000 0.307 91 V C -0.720 175.309 176.094 -0.109 0.000 1.129 91 V CA -0.222 62.010 62.300 -0.112 0.000 0.932 91 V CB 2.172 33.924 31.823 -0.117 0.000 1.024 91 V HN 0.584 nan 8.190 nan 0.000 0.426 92 T N 5.435 119.889 114.554 -0.167 0.000 2.922 92 T HA 0.718 4.961 4.350 -0.178 0.000 0.281 92 T C -0.550 174.038 174.700 -0.186 0.000 1.005 92 T CA -0.839 61.185 62.100 -0.126 0.000 0.982 92 T CB 1.215 70.036 68.868 -0.078 0.000 1.158 92 T HN 0.839 nan 8.240 nan 0.000 0.566 93 R N -0.133 120.310 120.500 -0.095 0.000 2.514 93 R HA 0.332 4.565 4.340 -0.178 0.000 0.296 93 R C -1.745 174.571 176.300 0.026 0.000 1.012 93 R CA -0.651 55.363 56.100 -0.144 0.000 0.897 93 R CB 1.498 31.695 30.300 -0.171 0.000 1.184 93 R HN 0.471 nan 8.270 nan 0.000 0.440 94 W N 3.382 124.535 121.300 -0.246 0.000 2.361 94 W HA 0.298 4.851 4.660 -0.179 0.000 0.314 94 W C -0.007 176.381 176.519 -0.219 0.000 1.041 94 W CA -0.851 56.383 57.345 -0.186 0.000 1.241 94 W CB 0.821 30.252 29.460 -0.049 0.000 1.279 94 W HN 0.404 nan 8.180 nan 0.000 0.436 95 H N 5.114 124.309 119.070 0.209 0.000 2.911 95 H HA 0.354 4.807 4.556 -0.170 0.000 0.273 95 H C -0.130 175.254 175.328 0.092 0.000 1.157 95 H CA 0.152 56.270 56.048 0.116 0.000 1.402 95 H CB 0.542 30.345 29.762 0.069 0.000 1.463 95 H HN 0.227 nan 8.280 nan 0.000 0.475 96 I N 2.182 122.861 120.570 0.182 0.000 2.436 96 I HA 0.078 4.141 4.170 -0.178 0.000 0.289 96 I C 0.664 176.826 176.117 0.075 0.000 1.010 96 I CA -0.804 60.565 61.300 0.114 0.000 1.098 96 I CB 2.442 40.517 38.000 0.124 0.000 1.266 96 I HN 0.451 nan 8.210 nan 0.000 0.434 97 E N 5.439 125.662 120.200 0.039 0.000 2.529 97 E HA -0.134 4.109 4.350 -0.178 0.000 0.259 97 E C -0.171 176.422 176.600 -0.012 0.000 0.966 97 E CA -0.045 56.362 56.400 0.012 0.000 0.937 97 E CB 0.526 30.223 29.700 -0.006 0.000 0.923 97 E HN 0.426 nan 8.360 nan 0.000 0.468 98 N N 6.249 124.946 118.700 -0.005 0.000 2.399 98 N HA 0.053 4.686 4.740 -0.178 0.000 0.259 98 N C -1.719 173.743 175.510 -0.079 0.000 1.160 98 N CA -1.936 51.106 53.050 -0.013 0.000 0.946 98 N CB 1.134 39.635 38.487 0.023 0.000 1.156 98 N HN 0.413 nan 8.380 nan 0.000 0.489 99 P HA -0.026 nan 4.420 nan 0.000 0.225 99 P C -0.137 177.008 177.300 -0.259 0.000 1.156 99 P CA 0.196 63.036 63.100 -0.432 0.000 0.787 99 P CB 0.053 31.110 31.700 -1.073 0.000 0.802 100 A N 0.457 123.226 122.820 -0.085 0.000 2.583 100 A HA 0.287 4.500 4.320 -0.178 0.000 0.249 100 A C 1.649 179.325 177.584 0.153 0.000 1.035 100 A CA 1.015 53.137 52.037 0.141 0.000 0.777 100 A CB -1.379 17.734 19.000 0.189 0.000 0.942 100 A HN 0.453 nan 8.150 nan 0.000 0.516 101 G N 2.514 111.447 108.800 0.222 0.000 2.900 101 G HA2 -0.345 3.508 3.960 -0.178 0.000 0.223 101 G HA3 -0.345 3.508 3.960 -0.178 0.000 0.223 101 G C 1.302 176.294 174.900 0.154 0.000 1.293 101 G CA 0.627 45.814 45.100 0.146 0.000 0.792 101 G HN 0.749 nan 8.290 nan 0.000 0.527 102 K N 0.954 121.448 120.400 0.157 0.000 2.173 102 K HA -0.148 4.065 4.320 -0.178 0.000 0.207 102 K C 1.421 178.133 176.600 0.186 0.000 1.046 102 K CA 1.461 57.830 56.287 0.137 0.000 0.929 102 K CB -0.464 32.096 32.500 0.101 0.000 0.720 102 K HN 0.658 nan 8.250 nan 0.000 0.453 103 D N 0.104 120.704 120.400 0.334 0.000 3.750 103 D HA -0.332 4.201 4.640 -0.178 0.000 0.149 103 D C 0.790 177.185 176.300 0.159 0.000 0.867 103 D CA 2.669 56.772 54.000 0.172 0.000 1.010 103 D CB -0.836 39.959 40.800 -0.009 0.000 0.462 103 D HN 0.538 nan 8.370 nan 0.000 0.436 104 E N -1.912 118.313 120.200 0.041 0.000 3.556 104 E HA -0.304 3.939 4.350 -0.178 0.000 0.346 104 E C 1.321 177.960 176.600 0.064 0.000 1.552 104 E CA 1.863 58.287 56.400 0.040 0.000 1.969 104 E CB -1.608 28.122 29.700 0.050 0.000 1.833 104 E HN 0.642 nan 8.360 nan 0.000 0.447 105 G N -1.279 107.562 108.800 0.069 0.000 2.838 105 G HA2 0.018 3.871 3.960 -0.178 0.000 0.210 105 G HA3 0.018 3.871 3.960 -0.178 0.000 0.210 105 G C 1.312 176.274 174.900 0.103 0.000 1.153 105 G CA 0.880 46.023 45.100 0.072 0.000 0.778 105 G HN 0.463 nan 8.290 nan 0.000 0.539 106 T N 0.586 115.213 114.554 0.122 0.000 2.737 106 T HA -0.207 4.036 4.350 -0.178 0.000 0.269 106 T C 1.934 176.697 174.700 0.105 0.000 1.040 106 T CA 1.239 63.398 62.100 0.098 0.000 1.142 106 T CB -0.315 68.606 68.868 0.089 0.000 0.861 106 T HN 0.359 nan 8.240 nan 0.000 0.456 107 Y N 1.342 121.648 120.300 0.010 0.000 2.145 107 Y HA -0.089 4.356 4.550 -0.175 0.000 0.286 107 Y C 2.665 178.567 175.900 0.004 0.000 1.145 107 Y CA 1.159 59.264 58.100 0.009 0.000 1.148 107 Y CB -0.219 38.245 38.460 0.007 0.000 0.981 107 Y HN 0.078 nan 8.280 nan 0.000 0.507 108 R N -0.477 120.125 120.500 0.170 0.000 2.081 108 R HA -0.180 4.053 4.340 -0.178 0.000 0.235 108 R C 2.449 178.777 176.300 0.047 0.000 1.131 108 R CA 1.236 57.389 56.100 0.087 0.000 0.960 108 R CB -0.300 30.037 30.300 0.061 0.000 0.856 108 R HN 0.220 nan 8.270 nan 0.000 0.436 109 R N 0.953 121.477 120.500 0.040 0.000 2.081 109 R HA -0.116 4.117 4.340 -0.178 0.000 0.235 109 R C 2.012 178.310 176.300 -0.003 0.000 1.131 109 R CA 1.462 57.570 56.100 0.014 0.000 0.960 109 R CB -0.320 29.988 30.300 0.012 0.000 0.856 109 R HN 0.102 nan 8.270 nan 0.000 0.436 110 V N 1.671 121.577 119.914 -0.014 0.000 2.407 110 V HA -0.246 3.767 4.120 -0.178 0.000 0.248 110 V C 2.425 178.506 176.094 -0.021 0.000 1.055 110 V CA 1.472 63.749 62.300 -0.038 0.000 1.049 110 V CB -0.529 31.231 31.823 -0.106 0.000 0.662 110 V HN 0.291 nan 8.190 nan 0.000 0.455 111 L N 0.902 122.125 121.223 -0.000 0.000 2.017 111 L HA -0.109 4.124 4.340 -0.178 0.000 0.208 111 L C 2.454 179.321 176.870 -0.006 0.000 1.073 111 L CA 2.437 57.281 54.840 0.007 0.000 0.745 111 L CB -0.944 41.133 42.059 0.030 0.000 0.894 111 L HN 0.222 nan 8.230 nan 0.000 0.432 112 A N -0.921 121.894 122.820 -0.008 0.000 1.877 112 A HA -0.225 3.988 4.320 -0.178 0.000 0.216 112 A C 2.199 179.760 177.584 -0.038 0.000 1.186 112 A CA 1.821 53.846 52.037 -0.019 0.000 0.620 112 A CB -0.676 18.315 19.000 -0.015 0.000 0.822 112 A HN 0.600 nan 8.150 nan 0.000 0.443 113 E N -0.338 119.836 120.200 -0.043 0.000 2.058 113 E HA -0.179 4.064 4.350 -0.178 0.000 0.194 113 E C 1.953 178.492 176.600 -0.101 0.000 0.997 113 E CA 1.348 57.705 56.400 -0.072 0.000 0.801 113 E CB -0.331 29.334 29.700 -0.059 0.000 0.746 113 E HN 0.701 nan 8.360 nan 0.000 0.450 114 I N 1.003 121.542 120.570 -0.053 0.000 2.264 114 I HA -0.286 3.777 4.170 -0.178 0.000 0.248 114 I C 2.611 178.704 176.117 -0.039 0.000 1.111 114 I CA 1.217 62.505 61.300 -0.021 0.000 1.382 114 I CB -0.299 37.720 38.000 0.033 0.000 1.060 114 I HN 0.175 nan 8.210 nan 0.000 0.418 115 E N 1.008 121.185 120.200 -0.039 0.000 2.072 115 E HA -0.273 3.970 4.350 -0.178 0.000 0.191 115 E C 2.186 178.750 176.600 -0.060 0.000 0.985 115 E CA 1.130 57.510 56.400 -0.034 0.000 0.801 115 E CB -0.012 29.672 29.700 -0.027 0.000 0.750 115 E HN 0.406 nan 8.360 nan 0.000 0.452 116 E N 0.484 120.632 120.200 -0.086 0.000 2.110 116 E HA -0.226 4.017 4.350 -0.178 0.000 0.193 116 E C 2.073 178.581 176.600 -0.154 0.000 0.988 116 E CA 0.929 57.267 56.400 -0.104 0.000 0.804 116 E CB 0.090 29.727 29.700 -0.105 0.000 0.745 116 E HN 0.204 nan 8.360 nan 0.000 0.458 117 R N -0.114 120.237 120.500 -0.247 0.000 2.075 117 R HA -0.025 4.208 4.340 -0.178 0.000 0.226 117 R C 2.537 178.700 176.300 -0.229 0.000 1.114 117 R CA 1.021 56.855 56.100 -0.443 0.000 0.972 117 R CB -0.090 29.609 30.300 -1.001 0.000 0.869 117 R HN 0.067 nan 8.270 nan 0.000 0.437 118 V N 1.793 121.690 119.914 -0.027 0.000 2.307 118 V HA -0.267 3.746 4.120 -0.178 0.000 0.245 118 V C 2.417 178.549 176.094 0.064 0.000 1.045 118 V CA 1.764 64.192 62.300 0.214 0.000 1.024 118 V CB -0.461 31.502 31.823 0.233 0.000 0.651 118 V HN 0.305 nan 8.190 nan 0.000 0.449 119 K N 0.530 120.918 120.400 -0.019 0.000 2.020 119 K HA -0.294 3.919 4.320 -0.178 0.000 0.212 119 K C 2.313 178.881 176.600 -0.052 0.000 1.050 119 K CA 2.258 58.513 56.287 -0.053 0.000 0.929 119 K CB -0.253 32.214 32.500 -0.054 0.000 0.714 119 K HN 0.376 nan 8.250 nan 0.000 0.443 120 K N 0.439 120.807 120.400 -0.054 0.000 2.026 120 K HA -0.178 4.035 4.320 -0.178 0.000 0.208 120 K C 2.234 178.822 176.600 -0.019 0.000 1.048 120 K CA 1.453 57.711 56.287 -0.050 0.000 0.929 120 K CB -0.234 32.219 32.500 -0.079 0.000 0.713 120 K HN 0.185 nan 8.250 nan 0.000 0.439 121 L N 1.297 122.540 121.223 0.033 0.000 2.079 121 L HA -0.111 4.122 4.340 -0.178 0.000 0.210 121 L C 1.570 178.448 176.870 0.012 0.000 1.081 121 L CA 1.434 56.337 54.840 0.105 0.000 0.752 121 L CB -0.261 42.006 42.059 0.346 0.000 0.896 121 L HN -0.016 nan 8.230 nan 0.000 0.433 122 V N 0.651 120.533 119.914 -0.053 0.000 3.590 122 V HA -0.039 3.974 4.120 -0.178 0.000 0.272 122 V C 2.350 178.361 176.094 -0.137 0.000 1.233 122 V CA 0.963 63.146 62.300 -0.196 0.000 1.182 122 V CB -1.479 30.151 31.823 -0.321 0.000 0.901 122 V HN 0.632 nan 8.190 nan 0.000 0.485 123 G N 0.253 109.004 108.800 -0.082 0.000 2.443 123 G HA2 -0.079 3.774 3.960 -0.178 0.000 0.219 123 G HA3 -0.079 3.774 3.960 -0.178 0.000 0.219 123 G C 0.602 175.473 174.900 -0.049 0.000 1.131 123 G CA 0.562 45.631 45.100 -0.052 0.000 0.775 123 G HN 0.562 nan 8.290 nan 0.000 0.547 124 E N 0.000 120.147 120.200 -0.089 0.000 2.725 124 E HA 0.000 4.243 4.350 -0.178 0.000 0.291 124 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 124 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440