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 3kcr_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 0.000 177.336 177.300 0.060 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 K N 0.132 120.566 120.400 0.057 0.000 2.544 2 K HA 0.084 4.404 4.320 -0.000 0.000 0.274 2 K C -0.104 176.523 176.600 0.046 0.000 0.962 2 K CA 0.715 57.034 56.287 0.053 0.000 0.946 2 K CB -0.046 32.359 32.500 -0.157 0.000 0.905 2 K HN 0.234 nan 8.250 nan 0.000 0.521 3 I N 1.025 121.626 120.570 0.052 0.000 2.646 3 I HA 0.268 4.437 4.170 -0.000 0.000 0.299 3 I C 0.325 176.315 176.117 -0.212 0.000 1.036 3 I CA -0.971 60.358 61.300 0.047 0.000 1.074 3 I CB 2.031 40.170 38.000 0.232 0.000 1.258 3 I HN 0.475 nan 8.210 nan 0.000 0.430 4 K N 2.124 122.454 120.400 -0.117 0.000 2.836 4 K HA 0.684 5.004 4.320 -0.000 0.000 0.300 4 K C -0.562 176.015 176.600 -0.037 0.000 1.004 4 K CA -0.564 55.638 56.287 -0.141 0.000 1.140 4 K CB 0.807 33.256 32.500 -0.084 0.000 1.458 4 K HN 0.706 nan 8.250 nan 0.000 0.550 5 T N -0.517 114.028 114.554 -0.015 0.000 3.105 5 T HA 0.352 4.701 4.350 -0.000 0.000 0.321 5 T C -1.050 173.658 174.700 0.014 0.000 1.135 5 T CA -0.876 61.240 62.100 0.027 0.000 1.053 5 T CB 1.399 70.303 68.868 0.059 0.000 1.133 5 T HN 0.149 nan 8.240 nan 0.000 0.463 6 V N 3.801 123.727 119.914 0.020 0.000 2.407 6 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 6 V C 1.426 177.534 176.094 0.023 0.000 1.018 6 V CA -1.019 61.290 62.300 0.014 0.000 0.842 6 V CB 1.420 33.247 31.823 0.008 0.000 0.996 6 V HN 0.879 nan 8.190 nan 0.000 0.426 7 R N 3.246 123.759 120.500 0.022 0.000 2.190 7 R HA -0.264 4.076 4.340 -0.000 0.000 0.255 7 R C 2.208 178.523 176.300 0.026 0.000 1.143 7 R CA 2.259 58.374 56.100 0.025 0.000 0.965 7 R CB -0.584 29.726 30.300 0.017 0.000 0.889 7 R HN 0.888 nan 8.270 nan 0.000 0.448 8 G N 0.343 109.154 108.800 0.018 0.000 2.511 8 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 8 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 8 G C 1.576 176.485 174.900 0.014 0.000 1.218 8 G CA 0.927 46.035 45.100 0.012 0.000 0.788 8 G HN 0.464 nan 8.290 nan 0.000 0.560 9 A N 0.976 123.808 122.820 0.021 0.000 1.986 9 A HA 0.202 4.521 4.320 -0.000 0.000 0.220 9 A C 2.673 180.294 177.584 0.062 0.000 1.171 9 A CA 2.301 54.358 52.037 0.032 0.000 0.640 9 A CB -0.651 18.374 19.000 0.043 0.000 0.811 9 A HN 0.967 nan 8.150 nan 0.000 0.451 10 A N -1.511 121.351 122.820 0.069 0.000 2.209 10 A HA 0.045 4.365 4.320 -0.000 0.000 0.212 10 A C 1.789 179.441 177.584 0.113 0.000 1.158 10 A CA 1.162 53.263 52.037 0.106 0.000 0.742 10 A CB -0.164 18.890 19.000 0.089 0.000 0.790 10 A HN 0.412 nan 8.150 nan 0.000 0.472 11 K N -0.670 119.769 120.400 0.066 0.000 2.414 11 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 11 K C 0.530 177.141 176.600 0.017 0.000 1.026 11 K CA -0.106 56.213 56.287 0.053 0.000 1.108 11 K CB 0.382 32.901 32.500 0.031 0.000 0.855 11 K HN 0.377 nan 8.250 nan 0.000 0.517 12 R N -0.199 120.290 120.500 -0.019 0.000 2.468 12 R HA 0.212 4.552 4.340 -0.000 0.000 0.280 12 R C -0.660 175.402 176.300 -0.397 0.000 0.963 12 R CA 0.061 56.061 56.100 -0.167 0.000 1.083 12 R CB 0.385 30.578 30.300 -0.178 0.000 1.200 12 R HN -0.106 nan 8.270 nan 0.000 0.541 13 F N 0.126 120.154 119.950 0.130 0.000 2.654 13 F HA 0.362 4.889 4.527 -0.000 0.000 0.308 13 F C -0.824 175.112 175.800 0.227 0.000 1.108 13 F CA -1.331 56.789 58.000 0.200 0.000 0.957 13 F CB 2.015 41.128 39.000 0.188 0.000 1.309 13 F HN -0.350 nan 8.300 nan 0.000 0.446 14 K N 3.053 123.816 120.400 0.605 0.000 2.613 14 K HA 0.303 4.623 4.320 -0.000 0.000 0.248 14 K C -0.995 175.744 176.600 0.233 0.000 0.959 14 K CA -0.715 55.771 56.287 0.331 0.000 0.855 14 K CB 1.459 34.062 32.500 0.170 0.000 1.143 14 K HN 0.647 nan 8.250 nan 0.000 0.437 15 K N 2.724 123.078 120.400 -0.076 0.000 2.451 15 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 15 K C -0.268 176.132 176.600 -0.333 0.000 1.020 15 K CA 0.267 56.121 56.287 -0.721 0.000 1.008 15 K CB 0.456 32.315 32.500 -1.068 0.000 0.917 15 K HN 0.714 nan 8.250 nan 0.000 0.478 16 T N 0.868 115.252 114.554 -0.283 0.000 2.897 16 T HA 0.214 4.564 4.350 -0.000 0.000 0.294 16 T C 1.228 175.810 174.700 -0.197 0.000 1.004 16 T CA -0.642 61.360 62.100 -0.164 0.000 1.106 16 T CB 1.643 70.456 68.868 -0.092 0.000 0.949 16 T HN 0.613 nan 8.240 nan 0.000 0.520 17 G N 1.305 110.027 108.800 -0.131 0.000 2.813 17 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.209 17 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.209 17 G C 1.297 176.143 174.900 -0.090 0.000 1.150 17 G CA 0.240 45.272 45.100 -0.113 0.000 0.785 17 G HN 0.908 nan 8.290 nan 0.000 0.535 18 K N -0.772 119.580 120.400 -0.081 0.000 2.062 18 K HA 0.287 4.606 4.320 -0.000 0.000 0.205 18 K C 1.708 178.264 176.600 -0.075 0.000 1.051 18 K CA 1.499 57.749 56.287 -0.062 0.000 0.941 18 K CB -0.059 32.415 32.500 -0.043 0.000 0.719 18 K HN 0.192 nan 8.250 nan 0.000 0.440 19 G N 0.203 108.936 108.800 -0.113 0.000 3.953 19 G HA2 0.045 4.005 3.960 -0.000 0.000 0.175 19 G HA3 0.045 4.005 3.960 -0.000 0.000 0.175 19 G C 0.519 175.299 174.900 -0.200 0.000 0.875 19 G CA -0.170 44.853 45.100 -0.128 0.000 0.908 19 G HN 0.545 nan 8.290 nan 0.000 0.367 20 G N -0.216 108.500 108.800 -0.140 0.000 2.647 20 G HA2 0.459 4.419 3.960 -0.000 0.000 0.271 20 G HA3 0.459 4.419 3.960 -0.000 0.000 0.271 20 G C -0.736 174.063 174.900 -0.169 0.000 1.300 20 G CA -0.023 45.043 45.100 -0.056 0.000 0.997 20 G HN 0.325 nan 8.290 nan 0.000 0.533 21 F N -0.831 119.051 119.950 -0.113 0.000 2.591 21 F HA 0.462 4.989 4.527 -0.000 0.000 0.309 21 F C 0.330 176.237 175.800 0.178 0.000 1.098 21 F CA -1.030 56.913 58.000 -0.096 0.000 0.937 21 F CB 2.608 41.262 39.000 -0.576 0.000 1.250 21 F HN 0.516 nan 8.300 nan 0.000 0.447 22 K N 0.649 121.425 120.400 0.627 0.000 2.395 22 K HA 0.843 5.163 4.320 -0.000 0.000 0.245 22 K C -1.687 175.181 176.600 0.447 0.000 1.017 22 K CA -1.052 55.555 56.287 0.532 0.000 0.852 22 K CB 2.668 35.292 32.500 0.207 0.000 1.311 22 K HN 0.812 nan 8.250 nan 0.000 0.452 23 H N -1.712 117.471 119.070 0.188 0.000 2.980 23 H HA 0.436 4.992 4.556 -0.000 0.000 0.367 23 H C -1.669 173.680 175.328 0.035 0.000 1.206 23 H CA -1.124 54.894 56.048 -0.051 0.000 1.126 23 H CB 1.851 31.415 29.762 -0.330 0.000 1.838 23 H HN 0.575 nan 8.280 nan 0.000 0.552 24 K N 2.148 122.482 120.400 -0.109 0.000 2.264 24 K HA 0.178 4.498 4.320 -0.000 0.000 0.277 24 K C -0.629 176.002 176.600 0.052 0.000 1.067 24 K CA -0.813 55.365 56.287 -0.181 0.000 0.900 24 K CB 0.191 32.625 32.500 -0.111 0.000 1.124 24 K HN 0.645 nan 8.250 nan 0.000 0.469 25 H N 1.234 120.320 119.070 0.026 0.000 2.948 25 H HA -0.006 4.550 4.556 -0.000 0.000 0.351 25 H C 0.510 175.925 175.328 0.145 0.000 1.079 25 H CA 0.064 56.229 56.048 0.195 0.000 1.407 25 H CB 0.456 30.293 29.762 0.126 0.000 1.373 25 H HN 0.702 nan 8.280 nan 0.000 0.605 26 A N 1.450 124.427 122.820 0.260 0.000 2.280 26 A HA 0.267 4.587 4.320 -0.000 0.000 0.268 26 A C 0.587 178.234 177.584 0.105 0.000 1.111 26 A CA -0.111 52.000 52.037 0.123 0.000 0.814 26 A CB -0.064 18.965 19.000 0.049 0.000 1.093 26 A HN 0.902 nan 8.150 nan 0.000 0.498 27 N N -2.756 115.989 118.700 0.074 0.000 2.829 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 27 N C -0.042 175.509 175.510 0.069 0.000 1.090 27 N CA 0.868 53.959 53.050 0.068 0.000 0.781 27 N CB -1.388 37.132 38.487 0.056 0.000 1.124 27 N HN 0.463 nan 8.380 nan 0.000 0.559 28 L N -0.306 120.956 121.223 0.066 0.000 2.592 28 L HA 0.275 4.615 4.340 -0.000 0.000 0.227 28 L C 1.647 178.536 176.870 0.031 0.000 1.127 28 L CA 1.087 55.956 54.840 0.049 0.000 0.884 28 L CB 0.104 42.191 42.059 0.047 0.000 1.065 28 L HN 0.351 nan 8.230 nan 0.000 0.457 29 R N -3.394 117.130 120.500 0.039 0.000 4.126 29 R HA 0.188 4.528 4.340 -0.000 0.000 0.128 29 R C 0.425 176.742 176.300 0.029 0.000 0.687 29 R CA -0.474 55.632 56.100 0.010 0.000 1.049 29 R CB -0.083 30.206 30.300 -0.019 0.000 1.559 29 R HN 0.111 nan 8.270 nan 0.000 0.455 30 H N 2.343 121.416 119.070 0.004 0.000 3.145 30 H HA 0.242 4.798 4.556 -0.000 0.000 0.263 30 H C -0.030 175.300 175.328 0.003 0.000 1.057 30 H CA 0.458 56.507 56.048 0.002 0.000 1.477 30 H CB 0.114 29.877 29.762 0.001 0.000 1.529 30 H HN 0.238 nan 8.280 nan 0.000 0.508 31 I N 4.096 124.786 120.570 0.200 0.000 8.610 31 I HA -0.371 3.799 4.170 -0.000 0.000 0.126 31 I C -0.925 175.230 176.117 0.063 0.000 1.769 31 I CA 0.926 62.290 61.300 0.107 0.000 2.163 31 I CB 0.184 38.236 38.000 0.087 0.000 3.702 31 I HN 0.800 nan 8.210 nan 0.000 0.206 32 L N 6.385 127.631 121.223 0.039 0.000 3.226 32 L HA 0.087 4.427 4.340 -0.000 0.000 0.352 32 L C 0.601 177.480 176.870 0.015 0.000 1.312 32 L CA 0.395 55.249 54.840 0.025 0.000 0.822 32 L CB 0.621 42.691 42.059 0.019 0.000 1.249 32 L HN 0.779 nan 8.230 nan 0.000 0.590 33 T N -1.728 112.836 114.554 0.016 0.000 3.014 33 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 33 T C 1.508 176.211 174.700 0.006 0.000 1.060 33 T CA 0.702 62.807 62.100 0.009 0.000 1.040 33 T CB 0.284 69.158 68.868 0.010 0.000 0.971 33 T HN 0.165 nan 8.240 nan 0.000 0.497 34 K N 0.242 120.647 120.400 0.009 0.000 2.361 34 K HA 0.137 4.456 4.320 -0.000 0.000 0.196 34 K C 0.011 176.612 176.600 0.001 0.000 1.039 34 K CA 0.386 56.676 56.287 0.006 0.000 1.001 34 K CB 0.286 32.792 32.500 0.009 0.000 0.795 34 K HN 0.088 nan 8.250 nan 0.000 0.495 35 K N 0.952 121.351 120.400 -0.002 0.000 2.143 35 K HA 0.275 4.595 4.320 -0.000 0.000 0.272 35 K C -0.435 176.152 176.600 -0.022 0.000 1.001 35 K CA -0.289 55.993 56.287 -0.009 0.000 0.915 35 K CB 1.387 33.882 32.500 -0.009 0.000 1.047 35 K HN 0.041 nan 8.250 nan 0.000 0.458 36 A N 1.540 124.342 122.820 -0.031 0.000 2.448 36 A HA 0.085 4.405 4.320 -0.000 0.000 0.239 36 A C 0.823 178.361 177.584 -0.076 0.000 1.080 36 A CA 0.208 52.219 52.037 -0.044 0.000 0.779 36 A CB -0.058 18.917 19.000 -0.041 0.000 1.026 36 A HN 0.761 nan 8.150 nan 0.000 0.499 37 T N 0.714 115.221 114.554 -0.078 0.000 2.985 37 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 37 T C 1.796 176.382 174.700 -0.191 0.000 1.076 37 T CA 1.543 63.584 62.100 -0.098 0.000 1.135 37 T CB -0.137 68.693 68.868 -0.063 0.000 0.890 37 T HN 0.623 nan 8.240 nan 0.000 0.480 38 K N 1.513 121.775 120.400 -0.229 0.000 2.032 38 K HA 0.005 4.325 4.320 -0.000 0.000 0.209 38 K C 2.321 178.376 176.600 -0.908 0.000 1.048 38 K CA 1.184 57.166 56.287 -0.509 0.000 0.927 38 K CB -0.211 32.194 32.500 -0.159 0.000 0.712 38 K HN 0.186 nan 8.250 nan 0.000 0.441 39 R N 0.477 120.760 120.500 -0.362 0.000 2.075 39 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 39 R C 2.043 178.258 176.300 -0.141 0.000 1.126 39 R CA 1.740 57.725 56.100 -0.191 0.000 0.963 39 R CB -0.067 30.200 30.300 -0.056 0.000 0.858 39 R HN -0.020 nan 8.270 nan 0.000 0.435 40 K N 0.462 120.782 120.400 -0.133 0.000 2.057 40 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 40 K C 2.209 178.774 176.600 -0.059 0.000 1.050 40 K CA 1.366 57.615 56.287 -0.063 0.000 0.935 40 K CB -0.118 32.350 32.500 -0.052 0.000 0.715 40 K HN 0.056 nan 8.250 nan 0.000 0.439 41 R N -0.151 120.260 120.500 -0.148 0.000 2.105 41 R HA -0.130 4.209 4.340 -0.000 0.000 0.239 41 R C 0.517 176.883 176.300 0.111 0.000 1.135 41 R CA 1.827 57.888 56.100 -0.065 0.000 0.967 41 R CB -0.209 30.010 30.300 -0.135 0.000 0.861 41 R HN 0.499 nan 8.270 nan 0.000 0.442 42 H N -0.635 118.470 119.070 0.059 0.000 2.640 42 H HA 0.178 4.734 4.556 -0.000 0.000 0.312 42 H C 0.802 176.228 175.328 0.163 0.000 1.110 42 H CA -0.473 55.632 56.048 0.095 0.000 1.098 42 H CB 0.475 30.276 29.762 0.064 0.000 1.485 42 H HN 0.179 nan 8.280 nan 0.000 0.526 43 L N -0.868 120.490 121.223 0.226 0.000 2.953 43 L HA 0.141 4.481 4.340 -0.000 0.000 0.258 43 L C 2.068 178.997 176.870 0.098 0.000 1.100 43 L CA 0.107 55.096 54.840 0.248 0.000 0.971 43 L CB 0.299 42.434 42.059 0.128 0.000 1.474 43 L HN 0.183 nan 8.230 nan 0.000 0.540 44 R N 0.859 121.371 120.500 0.022 0.000 2.113 44 R HA -0.146 4.194 4.340 -0.000 0.000 0.244 44 R C -1.333 174.817 176.300 -0.249 0.000 1.142 44 R CA 1.287 57.344 56.100 -0.072 0.000 0.953 44 R CB -1.796 28.488 30.300 -0.027 0.000 0.860 44 R HN 0.307 nan 8.270 nan 0.000 0.438 45 P HA 0.131 nan 4.420 nan 0.000 0.297 45 P C -0.742 176.021 177.300 -0.895 0.000 1.303 45 P CA -0.034 62.827 63.100 -0.398 0.000 0.753 45 P CB 0.535 32.201 31.700 -0.057 0.000 1.281 46 K N -0.419 119.735 120.400 -0.411 0.000 2.371 46 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 46 K C -1.285 175.317 176.600 0.002 0.000 0.934 46 K CA -0.735 55.369 56.287 -0.305 0.000 0.798 46 K CB 2.455 34.858 32.500 -0.161 0.000 1.204 46 K HN 0.478 nan 8.250 nan 0.000 0.427 47 A N 2.810 125.654 122.820 0.039 0.000 2.574 47 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 47 A C -0.836 176.855 177.584 0.180 0.000 1.062 47 A CA -0.974 51.139 52.037 0.126 0.000 0.686 47 A CB 1.095 20.186 19.000 0.153 0.000 1.285 47 A HN 0.574 nan 8.150 nan 0.000 0.403 48 M N 1.692 121.434 119.600 0.237 0.000 2.248 48 M HA 0.226 4.706 4.480 -0.000 0.000 0.337 48 M C 0.616 177.114 176.300 0.329 0.000 1.121 48 M CA -0.191 55.303 55.300 0.323 0.000 1.155 48 M CB 0.209 32.926 32.600 0.194 0.000 1.514 48 M HN 0.584 nan 8.290 nan 0.000 0.452 49 V N 3.047 123.195 119.914 0.390 0.000 2.843 49 V HA 0.078 4.198 4.120 -0.000 0.000 0.305 49 V C 0.285 176.464 176.094 0.142 0.000 1.065 49 V CA 0.123 62.582 62.300 0.265 0.000 1.116 49 V CB 1.083 33.076 31.823 0.282 0.000 0.968 49 V HN 0.978 nan 8.190 nan 0.000 0.487 50 S N 6.893 122.651 115.700 0.096 0.000 2.562 50 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 50 S C -0.028 174.598 174.600 0.043 0.000 1.281 50 S CA -0.751 57.485 58.200 0.060 0.000 1.045 50 S CB 0.945 64.171 63.200 0.042 0.000 0.962 50 S HN 0.755 nan 8.310 nan 0.000 0.503 51 K N 0.946 121.365 120.400 0.032 0.000 2.393 51 K HA 0.054 4.373 4.320 -0.000 0.000 0.264 51 K C 1.499 178.108 176.600 0.014 0.000 0.979 51 K CA 1.111 57.410 56.287 0.021 0.000 0.893 51 K CB -0.305 32.205 32.500 0.017 0.000 0.967 51 K HN 1.087 nan 8.250 nan 0.000 0.521 52 G N 0.497 109.302 108.800 0.009 0.000 2.179 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 52 G C 0.261 175.163 174.900 0.003 0.000 0.977 52 G CA 0.672 45.775 45.100 0.005 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.533 53 D N -1.616 118.787 120.400 0.005 0.000 2.319 53 D HA 0.024 4.664 4.640 -0.000 0.000 0.406 53 D C 1.899 178.200 176.300 0.002 0.000 1.087 53 D CA 0.152 54.156 54.000 0.005 0.000 0.945 53 D CB -0.212 40.597 40.800 0.014 0.000 1.430 53 D HN 0.228 nan 8.370 nan 0.000 0.487 54 L N 1.975 123.198 121.223 -0.001 0.000 2.046 54 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 54 L C 2.072 178.902 176.870 -0.066 0.000 1.077 54 L CA 2.317 57.144 54.840 -0.021 0.000 0.747 54 L CB -0.751 41.308 42.059 0.001 0.000 0.896 54 L HN 0.069 nan 8.230 nan 0.000 0.432 55 G N -1.115 107.659 108.800 -0.044 0.000 2.882 55 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.206 55 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.206 55 G C 1.153 176.012 174.900 -0.069 0.000 1.155 55 G CA 0.340 45.410 45.100 -0.050 0.000 0.800 55 G HN 0.434 nan 8.290 nan 0.000 0.524 56 L N 0.091 121.266 121.223 -0.081 0.000 2.808 56 L HA 0.177 4.517 4.340 -0.000 0.000 0.246 56 L C 2.092 178.898 176.870 -0.107 0.000 1.153 56 L CA -0.272 54.527 54.840 -0.068 0.000 0.956 56 L CB 0.698 42.736 42.059 -0.035 0.000 1.270 56 L HN 0.004 nan 8.230 nan 0.000 0.528 57 V N 1.091 120.877 119.914 -0.215 0.000 2.307 57 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 57 V C 1.975 177.886 176.094 -0.304 0.000 1.045 57 V CA 2.214 64.284 62.300 -0.383 0.000 1.024 57 V CB -0.163 31.133 31.823 -0.879 0.000 0.651 57 V HN 0.548 nan 8.190 nan 0.000 0.449 58 I N -2.040 118.394 120.570 -0.227 0.000 4.018 58 I HA 0.432 4.602 4.170 -0.000 0.000 0.337 58 I C 1.900 177.981 176.117 -0.059 0.000 1.327 58 I CA 0.611 61.836 61.300 -0.124 0.000 1.100 58 I CB -0.113 37.849 38.000 -0.064 0.000 1.025 58 I HN 0.059 nan 8.210 nan 0.000 0.396 59 A N 0.371 123.154 122.820 -0.061 0.000 2.167 59 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 59 A C 1.632 179.205 177.584 -0.020 0.000 1.151 59 A CA 0.811 52.829 52.037 -0.032 0.000 0.735 59 A CB -0.667 18.316 19.000 -0.029 0.000 0.802 59 A HN 0.669 nan 8.150 nan 0.000 0.467 60 C N -0.927 118.356 119.300 -0.029 0.000 3.386 60 C HA 0.543 5.003 4.460 -0.000 0.000 0.279 60 C C -0.039 174.954 174.990 0.005 0.000 1.508 60 C CA -0.565 58.446 59.018 -0.011 0.000 1.801 60 C CB -1.341 26.387 27.740 -0.020 0.000 2.798 60 C HN 0.423 nan 8.230 nan 0.000 0.605 61 L N 2.535 123.763 121.223 0.009 0.000 2.441 61 L HA 0.518 4.858 4.340 -0.000 0.000 0.270 61 L C -2.121 174.781 176.870 0.054 0.000 0.973 61 L CA -0.413 54.450 54.840 0.039 0.000 0.842 61 L CB 2.567 44.645 42.059 0.031 0.000 1.239 61 L HN -0.008 nan 8.230 nan 0.000 0.406 62 P HA 0.248 nan 4.420 nan 0.000 0.490 62 P C -1.252 176.070 177.300 0.037 0.000 1.197 62 P CA -0.048 63.078 63.100 0.043 0.000 2.037 62 P CB 1.053 32.774 31.700 0.035 0.000 1.559 63 Y N 0.588 120.901 120.300 0.022 0.000 2.513 63 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 63 Y C 0.043 175.958 175.900 0.024 0.000 1.055 63 Y CA -0.850 57.262 58.100 0.020 0.000 1.020 63 Y CB 2.137 40.606 38.460 0.015 0.000 1.301 63 Y HN 0.012 nan 8.280 nan 0.000 0.453 64 A N 0.000 123.005 122.820 0.308 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.136 52.037 0.165 0.000 0.836 64 A CB 0.000 19.076 19.000 0.127 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486