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 3i1r_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 K N 1.031 121.465 120.400 0.058 0.000 2.550 2 K HA 0.104 4.424 4.320 0.000 0.000 0.280 2 K C 0.287 176.964 176.600 0.128 0.000 0.987 2 K CA 0.166 56.516 56.287 0.106 0.000 1.048 2 K CB 0.277 32.808 32.500 0.052 0.000 0.879 2 K HN 0.337 nan 8.250 nan 0.000 0.491 3 I N 4.046 124.742 120.570 0.210 0.000 2.581 3 I HA -0.084 4.086 4.170 0.000 0.000 0.285 3 I C 0.688 176.943 176.117 0.229 0.000 1.129 3 I CA 0.395 61.807 61.300 0.187 0.000 1.397 3 I CB 0.126 38.211 38.000 0.141 0.000 1.399 3 I HN 0.303 nan 8.210 nan 0.000 0.537 4 K N 5.079 125.550 120.400 0.117 0.000 2.378 4 K HA 0.086 4.406 4.320 0.000 0.000 0.288 4 K C 0.401 177.064 176.600 0.104 0.000 1.057 4 K CA -0.120 56.216 56.287 0.083 0.000 0.971 4 K CB 0.580 33.105 32.500 0.043 0.000 0.975 4 K HN 0.593 nan 8.250 nan 0.000 0.475 5 T N 0.589 115.217 114.554 0.123 0.000 2.918 5 T HA 0.075 4.425 4.350 0.000 0.000 0.302 5 T C 0.272 175.015 174.700 0.071 0.000 1.045 5 T CA -0.850 61.326 62.100 0.127 0.000 1.114 5 T CB 0.550 69.516 68.868 0.164 0.000 0.965 5 T HN 0.189 nan 8.240 nan 0.000 0.540 6 V N 7.560 127.510 119.914 0.060 0.000 2.403 6 V HA 0.149 4.269 4.120 0.000 0.000 0.265 6 V C 1.797 177.919 176.094 0.048 0.000 1.034 6 V CA -0.524 61.801 62.300 0.042 0.000 1.036 6 V CB 0.076 31.918 31.823 0.031 0.000 1.032 6 V HN 0.810 nan 8.190 nan 0.000 0.478 7 R N 4.536 125.058 120.500 0.037 0.000 2.080 7 R HA -0.100 4.240 4.340 0.000 0.000 0.236 7 R C 2.379 178.701 176.300 0.037 0.000 1.137 7 R CA 1.702 57.823 56.100 0.034 0.000 0.943 7 R CB -1.203 29.109 30.300 0.021 0.000 0.846 7 R HN 0.805 nan 8.270 nan 0.000 0.431 8 G N 0.237 109.055 108.800 0.030 0.000 2.469 8 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 8 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 8 G C 1.520 176.446 174.900 0.044 0.000 1.150 8 G CA 1.202 46.316 45.100 0.025 0.000 0.763 8 G HN 0.475 nan 8.290 nan 0.000 0.561 9 A N 0.807 123.675 122.820 0.081 0.000 2.070 9 A HA 0.352 4.672 4.320 0.000 0.000 0.220 9 A C 2.677 180.381 177.584 0.200 0.000 1.159 9 A CA 1.935 54.076 52.037 0.174 0.000 0.656 9 A CB -0.453 18.637 19.000 0.151 0.000 0.800 9 A HN 0.776 nan 8.150 nan 0.000 0.453 10 A N -0.259 122.633 122.820 0.120 0.000 2.066 10 A HA -0.003 4.318 4.320 0.000 0.000 0.218 10 A C 1.681 179.316 177.584 0.084 0.000 1.157 10 A CA 1.168 53.277 52.037 0.119 0.000 0.670 10 A CB -0.181 18.872 19.000 0.088 0.000 0.804 10 A HN 0.494 nan 8.150 nan 0.000 0.453 11 K N -0.828 119.593 120.400 0.036 0.000 2.493 11 K HA 0.273 4.593 4.320 0.000 0.000 0.207 11 K C 0.483 177.043 176.600 -0.066 0.000 1.033 11 K CA -0.031 56.255 56.287 -0.003 0.000 1.161 11 K CB 0.418 32.913 32.500 -0.007 0.000 0.873 11 K HN 0.343 nan 8.250 nan 0.000 0.491 12 R N -0.739 119.680 120.500 -0.135 0.000 2.591 12 R HA 0.209 4.549 4.340 0.000 0.000 0.288 12 R C -0.462 175.499 176.300 -0.566 0.000 0.947 12 R CA -0.087 55.785 56.100 -0.380 0.000 1.085 12 R CB 0.625 30.595 30.300 -0.549 0.000 1.618 12 R HN -0.055 nan 8.270 nan 0.000 0.524 13 F N 0.819 120.813 119.950 0.073 0.000 2.579 13 F HA 0.538 5.065 4.527 0.000 0.000 0.324 13 F C 0.002 175.911 175.800 0.183 0.000 1.058 13 F CA -1.032 57.048 58.000 0.135 0.000 0.944 13 F CB 1.499 40.534 39.000 0.058 0.000 1.245 13 F HN -0.422 nan 8.300 nan 0.000 0.477 14 K N 2.609 123.274 120.400 0.441 0.000 2.695 14 K HA 0.210 4.530 4.320 0.000 0.000 0.255 14 K C -1.154 175.563 176.600 0.195 0.000 1.016 14 K CA -0.735 55.724 56.287 0.286 0.000 0.928 14 K CB 1.574 34.164 32.500 0.151 0.000 1.235 14 K HN 0.640 nan 8.250 nan 0.000 0.467 15 K N 2.185 122.638 120.400 0.088 0.000 2.569 15 K HA -0.045 4.275 4.320 0.000 0.000 0.280 15 K C 0.160 176.628 176.600 -0.219 0.000 0.984 15 K CA 0.864 56.930 56.287 -0.369 0.000 1.064 15 K CB 0.332 32.645 32.500 -0.312 0.000 0.866 15 K HN 0.711 nan 8.250 nan 0.000 0.492 16 T N 0.515 114.898 114.554 -0.285 0.000 2.893 16 T HA 0.413 4.763 4.350 0.000 0.000 0.281 16 T C 1.424 176.049 174.700 -0.125 0.000 1.027 16 T CA -0.347 61.667 62.100 -0.143 0.000 0.953 16 T CB 0.933 69.741 68.868 -0.100 0.000 1.434 16 T HN 0.454 nan 8.240 nan 0.000 0.597 17 G N -0.290 108.463 108.800 -0.079 0.000 2.422 17 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 17 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 17 G C 1.226 176.085 174.900 -0.069 0.000 1.146 17 G CA 0.289 45.353 45.100 -0.061 0.000 0.769 17 G HN 0.662 nan 8.290 nan 0.000 0.547 18 K N -0.299 120.054 120.400 -0.078 0.000 2.399 18 K HA 0.316 4.636 4.320 0.000 0.000 0.204 18 K C 1.257 177.799 176.600 -0.097 0.000 1.023 18 K CA 0.340 56.585 56.287 -0.069 0.000 1.127 18 K CB 0.745 33.218 32.500 -0.045 0.000 0.856 18 K HN 0.318 nan 8.250 nan 0.000 0.514 19 G N 0.809 109.510 108.800 -0.164 0.000 2.176 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 19 G C 0.545 175.227 174.900 -0.364 0.000 0.986 19 G CA -0.171 44.783 45.100 -0.242 0.000 0.643 19 G HN 0.481 nan 8.290 nan 0.000 0.522 20 G N -1.062 107.577 108.800 -0.267 0.000 2.481 20 G HA2 0.526 4.486 3.960 0.000 0.000 0.251 20 G HA3 0.526 4.486 3.960 0.000 0.000 0.251 20 G C 0.576 175.213 174.900 -0.438 0.000 1.492 20 G CA 0.592 45.590 45.100 -0.170 0.000 1.060 20 G HN 0.470 nan 8.290 nan 0.000 0.553 21 F N -0.803 119.176 119.950 0.049 0.000 2.495 21 F HA 0.243 4.770 4.527 0.000 0.000 0.326 21 F C 0.529 176.437 175.800 0.180 0.000 0.815 21 F CA 0.486 58.544 58.000 0.097 0.000 1.045 21 F CB 0.415 39.441 39.000 0.043 0.000 0.946 21 F HN 0.554 nan 8.300 nan 0.000 0.683 22 K N 1.885 122.506 120.400 0.370 0.000 7.548 22 K HA -0.239 4.081 4.320 0.000 0.000 0.614 22 K C -1.540 175.293 176.600 0.388 0.000 2.594 22 K CA 1.353 57.809 56.287 0.283 0.000 1.990 22 K CB -1.402 31.171 32.500 0.121 0.000 2.036 22 K HN 0.687 nan 8.250 nan 0.000 0.281 23 H N -0.015 119.093 119.070 0.063 0.000 2.933 23 H HA 0.594 5.150 4.556 0.000 0.000 0.310 23 H C -1.310 173.939 175.328 -0.131 0.000 1.351 23 H CA -1.304 54.702 56.048 -0.070 0.000 1.137 23 H CB 1.116 30.799 29.762 -0.131 0.000 1.853 23 H HN 0.724 nan 8.280 nan 0.000 0.539 24 K N 0.505 120.783 120.400 -0.203 0.000 2.118 24 K HA 0.171 4.491 4.320 0.000 0.000 0.264 24 K C -0.509 175.946 176.600 -0.241 0.000 1.000 24 K CA -0.676 55.469 56.287 -0.237 0.000 0.929 24 K CB 0.519 32.968 32.500 -0.085 0.000 1.021 24 K HN 0.563 nan 8.250 nan 0.000 0.463 25 H N 0.565 119.554 119.070 -0.135 0.000 2.690 25 H HA 0.125 4.681 4.556 0.000 0.000 0.365 25 H C -0.042 175.303 175.328 0.029 0.000 1.142 25 H CA 0.152 56.184 56.048 -0.027 0.000 1.417 25 H CB 1.305 31.055 29.762 -0.020 0.000 1.446 25 H HN 0.715 nan 8.280 nan 0.000 0.599 26 A N 1.573 124.524 122.820 0.218 0.000 2.257 26 A HA 0.279 4.599 4.320 0.000 0.000 0.289 26 A C 0.806 178.448 177.584 0.096 0.000 1.095 26 A CA 0.046 52.157 52.037 0.123 0.000 0.836 26 A CB 0.218 19.283 19.000 0.107 0.000 1.111 26 A HN 1.041 nan 8.150 nan 0.000 0.497 27 N N -2.833 115.909 118.700 0.070 0.000 2.994 27 N HA -0.163 4.577 4.740 0.000 0.000 0.221 27 N C -0.501 175.044 175.510 0.057 0.000 0.900 27 N CA 0.832 53.919 53.050 0.061 0.000 1.008 27 N CB -0.825 37.688 38.487 0.043 0.000 1.053 27 N HN 0.446 nan 8.380 nan 0.000 0.580 28 L N 1.064 122.323 121.223 0.060 0.000 2.843 28 L HA 0.381 4.721 4.340 0.000 0.000 0.234 28 L C 0.729 177.632 176.870 0.055 0.000 1.264 28 L CA 0.468 55.338 54.840 0.050 0.000 1.052 28 L CB 0.229 42.317 42.059 0.048 0.000 1.372 28 L HN 0.136 nan 8.230 nan 0.000 0.466 29 R N -0.687 119.861 120.500 0.080 0.000 2.551 29 R HA 0.275 4.615 4.340 0.000 0.000 0.316 29 R C -0.365 176.039 176.300 0.174 0.000 0.934 29 R CA -0.153 56.001 56.100 0.091 0.000 1.117 29 R CB 0.325 30.660 30.300 0.058 0.000 1.626 29 R HN 0.534 nan 8.270 nan 0.000 0.513 30 H N -0.865 118.207 119.070 0.003 0.000 2.921 30 H HA 0.045 4.601 4.556 0.000 0.000 0.287 30 H C -1.229 174.099 175.328 0.000 0.000 1.434 30 H CA -0.363 55.686 56.048 0.002 0.000 1.178 30 H CB 0.929 30.693 29.762 0.003 0.000 1.836 30 H HN -0.035 nan 8.280 nan 0.000 0.495 31 I N 2.958 123.242 120.570 -0.477 0.000 2.753 31 I HA -0.272 3.898 4.170 0.000 0.000 0.126 31 I C -0.405 175.651 176.117 -0.101 0.000 0.885 31 I CA 1.101 62.238 61.300 -0.271 0.000 2.786 31 I CB -0.867 36.986 38.000 -0.245 0.000 0.574 31 I HN 0.504 nan 8.210 nan 0.000 0.352 32 L N 4.092 125.270 121.223 -0.076 0.000 2.717 32 L HA 0.061 4.401 4.340 0.000 0.000 0.239 32 L C 1.911 178.759 176.870 -0.037 0.000 1.086 32 L CA 0.719 55.537 54.840 -0.038 0.000 0.897 32 L CB -0.193 41.853 42.059 -0.022 0.000 1.214 32 L HN 0.711 nan 8.230 nan 0.000 0.508 33 T N 0.845 115.373 114.554 -0.044 0.000 2.849 33 T HA -0.224 4.126 4.350 0.000 0.000 0.270 33 T C 1.713 176.394 174.700 -0.032 0.000 1.066 33 T CA 1.807 63.886 62.100 -0.035 0.000 1.130 33 T CB -0.017 68.829 68.868 -0.037 0.000 0.864 33 T HN 0.383 nan 8.240 nan 0.000 0.481 34 K N -0.002 120.377 120.400 -0.034 0.000 2.404 34 K HA 0.144 4.464 4.320 0.000 0.000 0.194 34 K C 0.228 176.813 176.600 -0.025 0.000 1.023 34 K CA -0.072 56.198 56.287 -0.028 0.000 1.094 34 K CB 0.263 32.745 32.500 -0.029 0.000 0.841 34 K HN 0.204 nan 8.250 nan 0.000 0.523 35 K N 1.304 121.688 120.400 -0.026 0.000 2.110 35 K HA 0.402 4.722 4.320 0.000 0.000 0.263 35 K C -0.503 176.079 176.600 -0.031 0.000 0.975 35 K CA -0.698 55.573 56.287 -0.026 0.000 0.895 35 K CB 1.743 34.229 32.500 -0.023 0.000 1.060 35 K HN 0.158 nan 8.250 nan 0.000 0.448 36 A N 1.476 124.275 122.820 -0.035 0.000 2.483 36 A HA 0.040 4.360 4.320 0.000 0.000 0.238 36 A C 1.010 178.558 177.584 -0.059 0.000 1.070 36 A CA -0.055 51.956 52.037 -0.044 0.000 0.770 36 A CB 0.063 19.036 19.000 -0.045 0.000 1.008 36 A HN 0.832 nan 8.150 nan 0.000 0.497 37 T N 1.219 115.737 114.554 -0.061 0.000 2.720 37 T HA -0.167 4.183 4.350 0.000 0.000 0.268 37 T C 1.947 176.573 174.700 -0.124 0.000 1.037 37 T CA 1.782 63.838 62.100 -0.074 0.000 1.144 37 T CB -0.229 68.603 68.868 -0.060 0.000 0.864 37 T HN 0.761 nan 8.240 nan 0.000 0.444 38 K N 1.236 121.551 120.400 -0.143 0.000 1.977 38 K HA -0.233 4.087 4.320 0.000 0.000 0.218 38 K C 2.499 178.901 176.600 -0.331 0.000 1.051 38 K CA 1.826 57.959 56.287 -0.256 0.000 0.953 38 K CB -0.246 32.153 32.500 -0.169 0.000 0.727 38 K HN 0.185 nan 8.250 nan 0.000 0.445 39 R N 0.892 121.289 120.500 -0.171 0.000 2.113 39 R HA -0.211 4.129 4.340 0.000 0.000 0.244 39 R C 2.092 178.327 176.300 -0.108 0.000 1.142 39 R CA 2.415 58.451 56.100 -0.107 0.000 0.953 39 R CB -0.156 30.112 30.300 -0.052 0.000 0.860 39 R HN 0.235 nan 8.270 nan 0.000 0.438 40 K N -0.014 120.328 120.400 -0.096 0.000 2.057 40 K HA -0.182 4.138 4.320 0.000 0.000 0.207 40 K C 2.307 178.864 176.600 -0.071 0.000 1.049 40 K CA 1.608 57.857 56.287 -0.064 0.000 0.931 40 K CB -0.311 32.162 32.500 -0.045 0.000 0.714 40 K HN 0.210 nan 8.250 nan 0.000 0.440 41 R N 1.094 121.511 120.500 -0.139 0.000 2.119 41 R HA -0.222 4.118 4.340 0.000 0.000 0.246 41 R C 1.667 177.956 176.300 -0.019 0.000 1.146 41 R CA 1.965 57.993 56.100 -0.120 0.000 0.962 41 R CB -0.294 29.872 30.300 -0.224 0.000 0.863 41 R HN 0.486 nan 8.270 nan 0.000 0.442 42 H N -0.763 118.294 119.070 -0.022 0.000 2.529 42 H HA 0.039 4.595 4.556 0.000 0.000 0.277 42 H C 1.655 176.958 175.328 -0.042 0.000 0.999 42 H CA 0.529 56.560 56.048 -0.028 0.000 1.256 42 H CB 0.253 29.984 29.762 -0.052 0.000 1.402 42 H HN 0.209 nan 8.280 nan 0.000 0.566 43 L N 0.028 121.279 121.223 0.047 0.000 2.509 43 L HA 0.008 4.348 4.340 0.000 0.000 0.222 43 L C 2.266 179.234 176.870 0.164 0.000 1.123 43 L CA 0.269 55.123 54.840 0.023 0.000 0.856 43 L CB 0.002 42.050 42.059 -0.020 0.000 0.985 43 L HN 0.228 nan 8.230 nan 0.000 0.456 44 R N 0.477 121.044 120.500 0.112 0.000 2.061 44 R HA -0.020 4.320 4.340 0.000 0.000 0.230 44 R C -1.159 175.190 176.300 0.082 0.000 1.140 44 R CA 0.493 56.642 56.100 0.080 0.000 0.940 44 R CB -1.377 28.952 30.300 0.049 0.000 0.839 44 R HN 0.247 nan 8.270 nan 0.000 0.429 45 P HA -0.047 nan 4.420 nan 0.000 0.271 45 P C -0.570 176.718 177.300 -0.019 0.000 1.233 45 P CA 0.413 63.539 63.100 0.044 0.000 0.795 45 P CB 0.473 32.210 31.700 0.061 0.000 0.936 46 K N -0.125 120.225 120.400 -0.083 0.000 2.140 46 K HA 0.674 4.994 4.320 0.000 0.000 0.237 46 K C 0.215 176.655 176.600 -0.267 0.000 1.045 46 K CA -0.323 55.842 56.287 -0.203 0.000 0.896 46 K CB 0.206 32.634 32.500 -0.119 0.000 1.122 46 K HN 0.725 nan 8.250 nan 0.000 0.503 47 A N 0.348 122.939 122.820 -0.382 0.000 2.597 47 A HA 0.482 4.802 4.320 0.000 0.000 0.292 47 A C -0.987 176.566 177.584 -0.051 0.000 1.057 47 A CA -0.822 51.063 52.037 -0.253 0.000 0.674 47 A CB 0.949 19.732 19.000 -0.362 0.000 1.278 47 A HN 0.439 nan 8.150 nan 0.000 0.416 48 M N 1.490 121.140 119.600 0.083 0.000 2.242 48 M HA 0.311 4.791 4.480 0.000 0.000 0.344 48 M C 0.493 176.953 176.300 0.267 0.000 1.140 48 M CA -0.290 55.119 55.300 0.182 0.000 1.160 48 M CB 0.856 33.523 32.600 0.111 0.000 1.491 48 M HN 0.882 nan 8.290 nan 0.000 0.459 49 V N 3.196 123.264 119.914 0.256 0.000 2.607 49 V HA 0.387 4.507 4.120 0.000 0.000 0.289 49 V C 0.461 176.605 176.094 0.083 0.000 1.053 49 V CA -0.353 62.026 62.300 0.131 0.000 0.996 49 V CB 1.283 33.121 31.823 0.026 0.000 0.995 49 V HN 1.060 nan 8.190 nan 0.000 0.476 50 S N 5.198 120.926 115.700 0.048 0.000 2.626 50 S HA 0.348 4.818 4.470 0.000 0.000 0.257 50 S C 0.793 175.402 174.600 0.015 0.000 1.288 50 S CA -0.277 57.946 58.200 0.039 0.000 0.980 50 S CB 0.597 63.819 63.200 0.036 0.000 0.975 50 S HN 0.795 nan 8.310 nan 0.000 0.577 51 K N 1.009 121.417 120.400 0.014 0.000 2.025 51 K HA 0.144 4.464 4.320 0.000 0.000 0.207 51 K C 2.309 178.902 176.600 -0.011 0.000 1.049 51 K CA 1.520 57.811 56.287 0.006 0.000 0.933 51 K CB -1.280 31.225 32.500 0.008 0.000 0.714 51 K HN 0.759 nan 8.250 nan 0.000 0.438 52 G N 1.062 109.854 108.800 -0.013 0.000 2.442 52 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 52 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 52 G C 0.895 175.768 174.900 -0.045 0.000 1.141 52 G CA 1.262 46.348 45.100 -0.023 0.000 0.763 52 G HN 0.258 nan 8.290 nan 0.000 0.554 53 D N 0.018 120.383 120.400 -0.058 0.000 2.249 53 D HA -0.008 4.632 4.640 0.000 0.000 0.205 53 D C 2.347 178.554 176.300 -0.156 0.000 0.962 53 D CA -0.040 53.896 54.000 -0.106 0.000 0.860 53 D CB -0.296 40.436 40.800 -0.114 0.000 0.955 53 D HN 0.145 nan 8.370 nan 0.000 0.505 54 L N 1.518 122.675 121.223 -0.111 0.000 2.103 54 L HA -0.155 4.185 4.340 0.000 0.000 0.215 54 L C 2.227 179.017 176.870 -0.134 0.000 1.080 54 L CA 1.839 56.614 54.840 -0.108 0.000 0.764 54 L CB -1.018 41.038 42.059 -0.004 0.000 0.890 54 L HN 0.096 nan 8.230 nan 0.000 0.435 55 G N -0.986 107.754 108.800 -0.100 0.000 2.453 55 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 55 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 55 G C 1.464 176.283 174.900 -0.135 0.000 1.201 55 G CA 0.842 45.887 45.100 -0.092 0.000 0.784 55 G HN 0.278 nan 8.290 nan 0.000 0.545 56 L N 0.666 121.798 121.223 -0.151 0.000 1.956 56 L HA -0.134 4.206 4.340 0.000 0.000 0.216 56 L C 3.248 179.971 176.870 -0.245 0.000 1.073 56 L CA 1.325 56.067 54.840 -0.163 0.000 0.762 56 L CB -1.629 40.338 42.059 -0.154 0.000 0.889 56 L HN 0.125 nan 8.230 nan 0.000 0.433 57 V N 0.394 120.065 119.914 -0.405 0.000 2.250 57 V HA -0.340 3.780 4.120 0.000 0.000 0.250 57 V C 2.603 178.378 176.094 -0.533 0.000 1.060 57 V CA 2.098 63.997 62.300 -0.668 0.000 1.030 57 V CB -0.480 30.632 31.823 -1.184 0.000 0.643 57 V HN 0.335 nan 8.190 nan 0.000 0.445 58 I N 0.633 120.962 120.570 -0.402 0.000 2.208 58 I HA -0.281 3.889 4.170 0.000 0.000 0.245 58 I C 2.620 178.662 176.117 -0.126 0.000 1.097 58 I CA 1.659 62.849 61.300 -0.182 0.000 1.363 58 I CB -0.741 37.233 38.000 -0.044 0.000 1.051 58 I HN 0.331 nan 8.210 nan 0.000 0.413 59 A N -0.372 122.373 122.820 -0.126 0.000 2.131 59 A HA -0.203 4.117 4.320 0.000 0.000 0.220 59 A C 2.257 179.797 177.584 -0.074 0.000 1.158 59 A CA 1.617 53.602 52.037 -0.085 0.000 0.665 59 A CB -0.905 18.049 19.000 -0.076 0.000 0.795 59 A HN 0.599 nan 8.150 nan 0.000 0.460 60 C N -1.721 117.517 119.300 -0.104 0.000 2.735 60 C HA 0.388 4.848 4.460 0.000 0.000 0.271 60 C C 0.970 175.951 174.990 -0.014 0.000 1.281 60 C CA -0.063 58.918 59.018 -0.063 0.000 1.719 60 C CB -0.883 26.801 27.740 -0.093 0.000 2.024 60 C HN 0.522 nan 8.230 nan 0.000 0.566 61 L N 1.193 122.404 121.223 -0.021 0.000 2.783 61 L HA 0.222 4.562 4.340 0.000 0.000 0.265 61 L C -1.555 175.351 176.870 0.061 0.000 1.398 61 L CA -0.891 53.986 54.840 0.062 0.000 0.802 61 L CB 0.274 42.379 42.059 0.076 0.000 1.126 61 L HN -0.031 nan 8.230 nan 0.000 0.529 62 P HA -0.204 nan 4.420 nan 0.000 0.221 62 P C 0.536 177.633 177.300 -0.338 0.000 1.141 62 P CA 1.520 64.503 63.100 -0.195 0.000 0.794 62 P CB 0.012 31.535 31.700 -0.295 0.000 0.764 63 Y N -1.144 119.184 120.300 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