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 1y0n_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMLIPHDLL EADTLNNLLE DFVTRXXXXX XXETPLDVRV ERARHALRRG DATA SEQUENCE EAVILFDPES QQCQLMLRSE VPAELLRD 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 -1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 -1 G C 0.000 174.949 174.900 0.082 0.000 0.000 -1 G CA 0.000 45.203 45.100 0.171 0.000 0.000 0 H N 0.639 119.673 119.070 -0.060 0.000 4.089 0 H HA -0.132 4.422 4.556 -0.003 0.000 0.337 0 H C 0.116 175.454 175.328 0.017 0.000 0.868 0 H CA 1.175 57.202 56.048 -0.035 0.000 0.994 0 H CB -0.687 29.060 29.762 -0.025 0.000 1.306 0 H HN 1.053 nan 8.280 nan 0.000 0.347 1 M N 2.964 122.654 119.600 0.151 0.000 2.664 1 M HA 0.605 5.083 4.480 -0.004 0.000 0.314 1 M C -0.711 175.691 176.300 0.170 0.000 1.200 1 M CA -1.137 54.252 55.300 0.149 0.000 0.916 1 M CB 2.309 34.996 32.600 0.145 0.000 1.717 1 M HN 0.345 nan 8.290 nan 0.000 0.470 2 L N 3.716 125.006 121.223 0.112 0.000 2.380 2 L HA 0.466 4.804 4.340 -0.004 0.000 0.273 2 L C -0.255 176.656 176.870 0.069 0.000 1.138 2 L CA -0.586 54.307 54.840 0.088 0.000 0.832 2 L CB 0.799 42.889 42.059 0.052 0.000 1.124 2 L HN 0.707 nan 8.230 nan 0.000 0.454 3 I N 1.345 121.948 120.570 0.055 0.000 2.466 3 I HA 0.509 4.677 4.170 -0.004 0.000 0.289 3 I C -2.505 173.603 176.117 -0.014 0.000 1.026 3 I CA -2.443 58.855 61.300 -0.003 0.000 1.078 3 I CB 1.951 39.915 38.000 -0.060 0.000 1.249 3 I HN 0.302 nan 8.210 nan 0.000 0.429 4 P HA 0.027 nan 4.420 nan 0.000 0.268 4 P C 0.734 177.959 177.300 -0.124 0.000 1.204 4 P CA 0.264 63.310 63.100 -0.091 0.000 0.768 4 P CB 0.284 31.896 31.700 -0.146 0.000 0.842 5 H N 3.291 122.336 119.070 -0.041 0.000 2.422 5 H HA -0.162 4.392 4.556 -0.003 0.000 0.298 5 H C 0.750 176.056 175.328 -0.036 0.000 1.098 5 H CA 1.832 57.856 56.048 -0.040 0.000 1.315 5 H CB -0.825 28.910 29.762 -0.044 0.000 1.382 5 H HN 0.460 nan 8.280 nan 0.000 0.523 6 D N 0.821 120.908 120.400 -0.522 0.000 2.371 6 D HA -0.080 4.558 4.640 -0.004 0.000 0.221 6 D C 1.914 178.121 176.300 -0.155 0.000 0.986 6 D CA 0.111 53.941 54.000 -0.283 0.000 0.899 6 D CB -0.259 40.335 40.800 -0.343 0.000 0.902 6 D HN 0.337 nan 8.370 nan 0.000 0.530 7 L N 0.328 121.461 121.223 -0.149 0.000 2.509 7 L HA 0.218 4.556 4.340 -0.004 0.000 0.222 7 L C 0.601 177.420 176.870 -0.086 0.000 1.123 7 L CA 0.264 55.039 54.840 -0.109 0.000 0.856 7 L CB -0.038 41.952 42.059 -0.115 0.000 0.985 7 L HN -0.043 nan 8.230 nan 0.000 0.456 8 L N 0.559 121.743 121.223 -0.064 0.000 2.371 8 L HA 0.173 4.510 4.340 -0.004 0.000 0.272 8 L C 0.651 177.505 176.870 -0.027 0.000 1.124 8 L CA -0.417 54.396 54.840 -0.044 0.000 0.816 8 L CB 0.573 42.624 42.059 -0.014 0.000 1.129 8 L HN 0.036 nan 8.230 nan 0.000 0.448 9 E N 1.726 121.910 120.200 -0.028 0.000 2.465 9 E HA -0.057 4.290 4.350 -0.004 0.000 0.260 9 E C 0.596 177.196 176.600 0.001 0.000 0.980 9 E CA 0.316 56.707 56.400 -0.015 0.000 0.927 9 E CB 1.479 31.169 29.700 -0.016 0.000 0.934 9 E HN 0.723 nan 8.360 nan 0.000 0.459 10 A N 5.346 128.169 122.820 0.005 0.000 1.940 10 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 10 A C 1.564 179.159 177.584 0.018 0.000 1.176 10 A CA 1.830 53.876 52.037 0.014 0.000 0.631 10 A CB -0.136 18.872 19.000 0.013 0.000 0.814 10 A HN 0.635 nan 8.150 nan 0.000 0.446 11 D N -0.865 119.544 120.400 0.015 0.000 2.149 11 D HA -0.097 4.541 4.640 -0.004 0.000 0.201 11 D C 2.370 178.685 176.300 0.024 0.000 0.972 11 D CA 2.000 56.011 54.000 0.019 0.000 0.835 11 D CB -0.625 40.184 40.800 0.016 0.000 0.966 11 D HN 0.606 nan 8.370 nan 0.000 0.476 12 T N -0.290 114.277 114.554 0.022 0.000 2.788 12 T HA -0.157 4.191 4.350 -0.004 0.000 0.268 12 T C 2.010 176.730 174.700 0.035 0.000 1.044 12 T CA 0.762 62.880 62.100 0.030 0.000 1.139 12 T CB -0.460 68.425 68.868 0.029 0.000 0.867 12 T HN 0.039 nan 8.240 nan 0.000 0.454 13 L N 2.307 123.548 121.223 0.030 0.000 2.079 13 L HA -0.020 4.317 4.340 -0.004 0.000 0.210 13 L C 2.114 179.006 176.870 0.037 0.000 1.081 13 L CA 1.798 56.659 54.840 0.035 0.000 0.752 13 L CB -1.178 40.905 42.059 0.040 0.000 0.896 13 L HN 0.245 nan 8.230 nan 0.000 0.433 14 N N 0.055 118.776 118.700 0.035 0.000 2.120 14 N HA -0.158 4.580 4.740 -0.004 0.000 0.188 14 N C 1.570 177.107 175.510 0.044 0.000 1.024 14 N CA 1.413 54.485 53.050 0.037 0.000 0.852 14 N CB -0.619 37.886 38.487 0.030 0.000 1.003 14 N HN 0.440 nan 8.380 nan 0.000 0.424 15 N N 1.288 120.013 118.700 0.043 0.000 2.084 15 N HA -0.052 4.686 4.740 -0.004 0.000 0.190 15 N C 1.953 177.501 175.510 0.063 0.000 1.030 15 N CA 0.548 53.627 53.050 0.048 0.000 0.849 15 N CB -0.498 38.015 38.487 0.044 0.000 1.012 15 N HN 0.267 nan 8.380 nan 0.000 0.423 16 L N 0.659 121.921 121.223 0.064 0.000 2.042 16 L HA -0.136 4.202 4.340 -0.004 0.000 0.210 16 L C 2.291 179.225 176.870 0.106 0.000 1.076 16 L CA 0.889 55.776 54.840 0.079 0.000 0.749 16 L CB -0.541 41.553 42.059 0.058 0.000 0.893 16 L HN 0.123 nan 8.230 nan 0.000 0.432 17 L N -0.264 121.010 121.223 0.085 0.000 2.017 17 L HA -0.229 4.108 4.340 -0.004 0.000 0.208 17 L C 2.674 179.639 176.870 0.159 0.000 1.073 17 L CA 1.448 56.359 54.840 0.118 0.000 0.745 17 L CB -0.441 41.660 42.059 0.071 0.000 0.894 17 L HN 0.314 nan 8.230 nan 0.000 0.432 18 E N 0.218 120.479 120.200 0.102 0.000 2.051 18 E HA -0.262 4.085 4.350 -0.004 0.000 0.192 18 E C 1.691 178.341 176.600 0.082 0.000 0.991 18 E CA 1.656 58.103 56.400 0.079 0.000 0.799 18 E CB 0.072 29.803 29.700 0.053 0.000 0.748 18 E HN 0.386 nan 8.360 nan 0.000 0.449 19 D N 0.024 120.482 120.400 0.096 0.000 2.116 19 D HA -0.199 4.438 4.640 -0.004 0.000 0.193 19 D C 1.644 178.013 176.300 0.114 0.000 0.998 19 D CA 1.111 55.167 54.000 0.093 0.000 0.836 19 D CB -0.506 40.355 40.800 0.102 0.000 0.951 19 D HN 0.253 nan 8.370 nan 0.000 0.449 20 F N 1.529 121.487 119.950 0.014 0.000 2.102 20 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 20 F C 2.158 177.962 175.800 0.007 0.000 1.105 20 F CA 1.434 59.440 58.000 0.010 0.000 1.239 20 F CB -0.364 38.642 39.000 0.010 0.000 0.991 20 F HN -0.069 nan 8.300 nan 0.000 0.474 21 V N -1.525 118.360 119.914 -0.048 0.000 3.380 21 V HA -0.019 4.098 4.120 -0.004 0.000 0.268 21 V C 1.464 177.478 176.094 -0.135 0.000 1.168 21 V CA 1.693 63.896 62.300 -0.163 0.000 1.156 21 V CB -1.705 30.121 31.823 0.004 0.000 0.785 21 V HN 0.556 nan 8.190 nan 0.000 0.487 22 T N -1.444 113.058 114.554 -0.086 0.000 3.092 22 T HA 0.253 4.601 4.350 -0.004 0.000 0.258 22 T C 1.022 175.674 174.700 -0.079 0.000 1.031 22 T CA -0.182 61.877 62.100 -0.068 0.000 0.925 22 T CB -0.187 68.665 68.868 -0.026 0.000 1.036 22 T HN 0.823 nan 8.240 nan 0.000 0.544 32 T N 5.612 120.161 114.554 -0.008 0.000 2.908 32 T HA 0.216 4.563 4.350 -0.004 0.000 0.301 32 T C -2.215 172.482 174.700 -0.005 0.000 1.019 32 T CA -0.527 61.570 62.100 -0.006 0.000 1.152 32 T CB 0.187 69.052 68.868 -0.006 0.000 0.966 32 T HN 0.277 nan 8.240 nan 0.000 0.540 33 P HA 0.066 nan 4.420 nan 0.000 0.268 33 P C 1.064 178.365 177.300 0.003 0.000 1.208 33 P CA -0.552 62.548 63.100 -0.000 0.000 0.777 33 P CB 0.454 32.155 31.700 0.001 0.000 0.875 34 L N 2.733 123.958 121.223 0.004 0.000 1.997 34 L HA -0.253 4.085 4.340 -0.004 0.000 0.216 34 L C 1.923 178.803 176.870 0.016 0.000 1.074 34 L CA 2.457 57.303 54.840 0.009 0.000 0.763 34 L CB -1.462 40.603 42.059 0.010 0.000 0.890 34 L HN 0.503 nan 8.230 nan 0.000 0.434 35 D N -1.675 118.733 120.400 0.014 0.000 2.144 35 D HA -0.182 4.455 4.640 -0.004 0.000 0.199 35 D C 2.009 178.318 176.300 0.016 0.000 0.984 35 D CA 1.497 55.507 54.000 0.016 0.000 0.834 35 D CB -0.030 40.776 40.800 0.012 0.000 0.955 35 D HN 0.208 nan 8.370 nan 0.000 0.465 36 V N 0.353 120.273 119.914 0.011 0.000 2.295 36 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 36 V C 2.637 178.742 176.094 0.018 0.000 1.049 36 V CA 1.985 64.290 62.300 0.008 0.000 1.024 36 V CB -0.570 31.254 31.823 0.002 0.000 0.648 36 V HN 0.245 nan 8.190 nan 0.000 0.447 37 R N -0.552 119.960 120.500 0.021 0.000 2.096 37 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 37 R C 2.231 178.569 176.300 0.062 0.000 1.127 37 R CA 1.407 57.526 56.100 0.033 0.000 0.968 37 R CB -0.518 29.792 30.300 0.017 0.000 0.861 37 R HN 0.407 nan 8.270 nan 0.000 0.440 38 V N 1.257 121.204 119.914 0.056 0.000 2.343 38 V HA -0.207 3.910 4.120 -0.004 0.000 0.247 38 V C 2.228 178.357 176.094 0.059 0.000 1.051 38 V CA 1.668 64.010 62.300 0.069 0.000 1.036 38 V CB -0.356 31.499 31.823 0.052 0.000 0.654 38 V HN 0.272 nan 8.190 nan 0.000 0.451 39 E N 0.121 120.346 120.200 0.041 0.000 2.106 39 E HA -0.174 4.174 4.350 -0.004 0.000 0.192 39 E C 2.418 179.048 176.600 0.049 0.000 0.984 39 E CA 0.985 57.405 56.400 0.033 0.000 0.806 39 E CB -0.239 29.468 29.700 0.012 0.000 0.750 39 E HN 0.566 nan 8.360 nan 0.000 0.458 40 R N 0.409 120.942 120.500 0.054 0.000 2.081 40 R HA -0.071 4.267 4.340 -0.004 0.000 0.235 40 R C 2.322 178.693 176.300 0.118 0.000 1.131 40 R CA 1.258 57.406 56.100 0.079 0.000 0.960 40 R CB -0.289 30.053 30.300 0.069 0.000 0.856 40 R HN 0.081 nan 8.270 nan 0.000 0.436 41 A N 1.073 123.966 122.820 0.121 0.000 1.930 41 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 41 A C 2.050 179.633 177.584 -0.003 0.000 1.175 41 A CA 0.979 53.085 52.037 0.115 0.000 0.627 41 A CB -0.275 18.860 19.000 0.225 0.000 0.815 41 A HN 0.195 nan 8.150 nan 0.000 0.443 42 R N -1.691 118.813 120.500 0.006 0.000 2.081 42 R HA -0.153 4.184 4.340 -0.004 0.000 0.235 42 R C 2.226 178.497 176.300 -0.048 0.000 1.131 42 R CA 1.601 57.670 56.100 -0.051 0.000 0.960 42 R CB -0.478 29.817 30.300 -0.008 0.000 0.856 42 R HN 0.758 nan 8.270 nan 0.000 0.436 43 H N 0.665 119.694 119.070 -0.069 0.000 2.353 43 H HA -0.019 4.534 4.556 -0.005 0.000 0.300 43 H C 1.856 177.141 175.328 -0.072 0.000 1.090 43 H CA 1.813 57.827 56.048 -0.057 0.000 1.327 43 H CB -0.141 29.606 29.762 -0.023 0.000 1.383 43 H HN 0.238 nan 8.280 nan 0.000 0.508 44 A N 0.404 123.199 122.820 -0.041 0.000 1.940 44 A HA -0.126 4.192 4.320 -0.004 0.000 0.219 44 A C 2.558 180.033 177.584 -0.182 0.000 1.176 44 A CA 1.593 53.570 52.037 -0.100 0.000 0.631 44 A CB -0.883 18.105 19.000 -0.021 0.000 0.814 44 A HN 0.474 nan 8.150 nan 0.000 0.446 45 L N -1.223 119.854 121.223 -0.243 0.000 2.056 45 L HA -0.172 4.166 4.340 -0.004 0.000 0.207 45 L C 2.863 179.497 176.870 -0.394 0.000 1.078 45 L CA 1.387 56.006 54.840 -0.368 0.000 0.749 45 L CB -0.444 41.267 42.059 -0.580 0.000 0.901 45 L HN 0.349 nan 8.230 nan 0.000 0.433 46 R N -0.104 120.174 120.500 -0.370 0.000 2.105 46 R HA -0.133 4.205 4.340 -0.004 0.000 0.239 46 R C 2.133 178.342 176.300 -0.152 0.000 1.135 46 R CA 1.152 57.139 56.100 -0.188 0.000 0.967 46 R CB -0.237 29.986 30.300 -0.130 0.000 0.861 46 R HN 0.350 nan 8.270 nan 0.000 0.442 47 R N -0.302 120.053 120.500 -0.242 0.000 2.313 47 R HA 0.056 4.394 4.340 -0.004 0.000 0.199 47 R C 0.948 177.187 176.300 -0.101 0.000 0.958 47 R CA 0.518 56.504 56.100 -0.190 0.000 1.047 47 R CB 0.368 30.513 30.300 -0.258 0.000 0.955 47 R HN 0.387 nan 8.270 nan 0.000 0.481 48 G N 1.585 110.335 108.800 -0.084 0.000 2.168 48 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.257 48 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.257 48 G C 0.480 175.348 174.900 -0.053 0.000 0.997 48 G CA 0.696 45.768 45.100 -0.047 0.000 0.708 48 G HN 0.478 nan 8.290 nan 0.000 0.520 49 E N -0.355 119.802 120.200 -0.071 0.000 2.442 49 E HA 0.440 4.787 4.350 -0.004 0.000 0.195 49 E C 1.358 177.924 176.600 -0.055 0.000 1.030 49 E CA 0.604 56.975 56.400 -0.047 0.000 0.869 49 E CB 0.357 30.036 29.700 -0.034 0.000 0.857 49 E HN 0.754 nan 8.360 nan 0.000 0.505 50 A N 1.045 123.800 122.820 -0.109 0.000 2.374 50 A HA 0.625 4.943 4.320 -0.004 0.000 0.317 50 A C -0.346 177.148 177.584 -0.149 0.000 1.094 50 A CA -0.696 51.231 52.037 -0.183 0.000 0.765 50 A CB 1.326 20.110 19.000 -0.360 0.000 1.268 50 A HN 0.035 nan 8.150 nan 0.000 0.438 51 V N -0.921 118.913 119.914 -0.133 0.000 3.167 51 V HA 0.817 4.935 4.120 -0.004 0.000 0.310 51 V C -0.793 175.263 176.094 -0.064 0.000 1.207 51 V CA -0.927 61.336 62.300 -0.063 0.000 1.059 51 V CB 1.684 33.495 31.823 -0.020 0.000 1.079 51 V HN 0.718 nan 8.190 nan 0.000 0.446 52 I N 1.897 122.467 120.570 -0.001 0.000 2.389 52 I HA 0.470 4.637 4.170 -0.004 0.000 0.288 52 I C -0.627 175.543 176.117 0.088 0.000 0.999 52 I CA -0.411 60.908 61.300 0.032 0.000 1.129 52 I CB 1.713 39.741 38.000 0.046 0.000 1.288 52 I HN 0.437 nan 8.210 nan 0.000 0.444 53 L N 6.102 127.399 121.223 0.122 0.000 2.289 53 L HA 0.470 4.807 4.340 -0.004 0.000 0.285 53 L C -0.901 176.169 176.870 0.333 0.000 1.049 53 L CA -0.496 54.472 54.840 0.213 0.000 0.804 53 L CB 1.407 43.568 42.059 0.171 0.000 1.195 53 L HN 0.448 nan 8.230 nan 0.000 0.428 54 F N 2.740 122.770 119.950 0.134 0.000 2.507 54 F HA 0.353 4.878 4.527 -0.004 0.000 0.325 54 F C -0.431 175.290 175.800 -0.132 0.000 1.116 54 F CA -0.946 57.069 58.000 0.026 0.000 0.930 54 F CB 1.509 40.509 39.000 -0.000 0.000 1.146 54 F HN 0.319 nan 8.300 nan 0.000 0.447 55 D N 8.332 128.026 120.400 -1.177 0.000 2.412 55 D HA 0.369 5.006 4.640 -0.004 0.000 0.224 55 D C -1.952 173.625 176.300 -1.205 0.000 1.093 55 D CA -2.509 50.800 54.000 -1.151 0.000 0.850 55 D CB 1.927 42.086 40.800 -1.069 0.000 1.046 55 D HN 0.194 nan 8.370 nan 0.000 0.507 56 P HA -0.196 nan 4.420 nan 0.000 0.219 56 P C -0.200 176.944 177.300 -0.260 0.000 1.161 56 P CA 1.487 64.391 63.100 -0.327 0.000 0.909 56 P CB 0.034 31.654 31.700 -0.133 0.000 0.793 57 E N -1.432 118.618 120.200 -0.250 0.000 2.231 57 E HA 0.413 4.761 4.350 -0.004 0.000 0.277 57 E C 0.581 177.052 176.600 -0.214 0.000 0.999 57 E CA 0.062 56.360 56.400 -0.170 0.000 0.827 57 E CB 1.053 30.685 29.700 -0.115 0.000 1.101 57 E HN 0.120 nan 8.360 nan 0.000 0.393 58 S N 2.625 118.240 115.700 -0.143 0.000 1.860 58 S HA -0.411 4.056 4.470 -0.004 0.000 0.241 58 S C 0.954 175.473 174.600 -0.135 0.000 1.007 58 S CA 1.215 59.339 58.200 -0.127 0.000 1.412 58 S CB -1.926 61.189 63.200 -0.141 0.000 1.757 58 S HN 0.849 nan 8.310 nan 0.000 0.547 59 Q N 0.587 120.244 119.800 -0.239 0.000 2.422 59 Q HA -0.259 4.078 4.340 -0.004 0.000 0.245 59 Q C -0.028 175.930 176.000 -0.069 0.000 0.922 59 Q CA 1.682 57.379 55.803 -0.177 0.000 1.192 59 Q CB -1.318 27.492 28.738 0.120 0.000 1.641 59 Q HN 0.899 nan 8.270 nan 0.000 0.552 60 Q N -0.432 119.240 119.800 -0.214 0.000 2.259 60 Q HA 0.372 4.709 4.340 -0.004 0.000 0.246 60 Q C -0.560 175.464 176.000 0.039 0.000 0.920 60 Q CA -0.174 55.612 55.803 -0.028 0.000 0.895 60 Q CB 1.449 30.171 28.738 -0.027 0.000 1.220 60 Q HN 0.233 nan 8.270 nan 0.000 0.439 61 C N 1.668 121.082 119.300 0.191 0.000 2.454 61 C HA 0.568 5.026 4.460 -0.004 0.000 0.336 61 C C -0.363 174.729 174.990 0.169 0.000 1.189 61 C CA -0.356 58.809 59.018 0.245 0.000 1.877 61 C CB 1.666 29.547 27.740 0.236 0.000 2.348 61 C HN 0.822 nan 8.230 nan 0.000 0.508 62 Q N 1.446 121.345 119.800 0.164 0.000 2.309 62 Q HA 0.589 4.927 4.340 -0.004 0.000 0.273 62 Q C -1.874 174.166 176.000 0.067 0.000 1.040 62 Q CA -0.570 55.302 55.803 0.115 0.000 0.834 62 Q CB 1.437 30.240 28.738 0.108 0.000 1.345 62 Q HN 0.716 nan 8.270 nan 0.000 0.414 63 L N 3.743 124.986 121.223 0.033 0.000 2.331 63 L HA 0.488 4.825 4.340 -0.004 0.000 0.278 63 L C -0.599 176.213 176.870 -0.096 0.000 1.106 63 L CA 0.643 55.411 54.840 -0.119 0.000 0.824 63 L CB 0.734 42.633 42.059 -0.267 0.000 1.142 63 L HN 0.713 nan 8.230 nan 0.000 0.443 64 M N 4.181 123.681 119.600 -0.168 0.000 2.484 64 M HA 0.383 4.861 4.480 -0.004 0.000 0.289 64 M C -1.111 175.139 176.300 -0.083 0.000 1.206 64 M CA -0.724 54.565 55.300 -0.018 0.000 0.892 64 M CB 2.360 34.970 32.600 0.018 0.000 1.712 64 M HN 0.311 nan 8.290 nan 0.000 0.462 65 L N 2.281 123.558 121.223 0.090 0.000 2.455 65 L HA 0.155 4.493 4.340 -0.004 0.000 0.272 65 L C 1.581 178.464 176.870 0.021 0.000 1.174 65 L CA 0.233 55.112 54.840 0.064 0.000 0.869 65 L CB 0.247 42.395 42.059 0.149 0.000 1.130 65 L HN 0.809 nan 8.230 nan 0.000 0.474 66 R N 1.758 122.255 120.500 -0.005 0.000 2.133 66 R HA -0.242 4.095 4.340 -0.004 0.000 0.247 66 R C 2.211 178.516 176.300 0.008 0.000 1.151 66 R CA 2.125 58.223 56.100 -0.004 0.000 0.971 66 R CB -0.087 30.208 30.300 -0.009 0.000 0.866 66 R HN 0.888 nan 8.270 nan 0.000 0.447 67 S N -0.252 115.459 115.700 0.018 0.000 2.442 67 S HA -0.114 4.354 4.470 -0.004 0.000 0.236 67 S C 1.261 175.873 174.600 0.020 0.000 1.007 67 S CA 1.270 59.482 58.200 0.019 0.000 0.965 67 S CB -0.036 63.179 63.200 0.025 0.000 0.773 67 S HN 0.534 nan 8.310 nan 0.000 0.504 68 E N 0.631 120.848 120.200 0.027 0.000 2.479 68 E HA 0.185 4.533 4.350 -0.004 0.000 0.193 68 E C -0.560 176.044 176.600 0.007 0.000 1.049 68 E CA -0.119 56.295 56.400 0.023 0.000 0.870 68 E CB 0.527 30.252 29.700 0.042 0.000 0.944 68 E HN 0.349 nan 8.360 nan 0.000 0.492 69 V N 3.475 123.391 119.914 0.003 0.000 2.432 69 V HA 0.156 4.273 4.120 -0.004 0.000 0.275 69 V C -2.089 174.001 176.094 -0.006 0.000 1.043 69 V CA -1.868 60.427 62.300 -0.008 0.000 0.925 69 V CB 0.691 32.510 31.823 -0.007 0.000 0.985 69 V HN -0.015 nan 8.190 nan 0.000 0.466 70 P HA 0.081 nan 4.420 nan 0.000 0.266 70 P C 0.720 178.020 177.300 -0.000 0.000 1.193 70 P CA 0.145 63.242 63.100 -0.005 0.000 0.770 70 P CB 0.715 32.410 31.700 -0.008 0.000 0.836 71 A N 2.828 125.649 122.820 0.002 0.000 1.940 71 A HA -0.242 4.075 4.320 -0.004 0.000 0.219 71 A C 2.107 179.695 177.584 0.007 0.000 1.176 71 A CA 1.876 53.916 52.037 0.004 0.000 0.631 71 A CB -1.074 17.928 19.000 0.004 0.000 0.814 71 A HN 0.561 nan 8.150 nan 0.000 0.446 72 E N 0.157 120.361 120.200 0.007 0.000 2.171 72 E HA -0.147 4.200 4.350 -0.004 0.000 0.197 72 E C 1.543 178.152 176.600 0.016 0.000 0.997 72 E CA 1.282 57.688 56.400 0.011 0.000 0.810 72 E CB -0.355 29.351 29.700 0.010 0.000 0.738 72 E HN 0.646 nan 8.360 nan 0.000 0.467 73 L N -0.404 120.829 121.223 0.016 0.000 2.592 73 L HA 0.122 4.459 4.340 -0.004 0.000 0.227 73 L C 1.508 178.393 176.870 0.024 0.000 1.127 73 L CA 0.038 54.893 54.840 0.025 0.000 0.884 73 L CB 0.077 42.147 42.059 0.018 0.000 1.065 73 L HN 0.113 nan 8.230 nan 0.000 0.457 74 L N -1.189 120.044 121.223 0.016 0.000 2.590 74 L HA 0.167 4.505 4.340 -0.004 0.000 0.227 74 L C 0.851 177.729 176.870 0.013 0.000 1.099 74 L CA -0.148 54.700 54.840 0.014 0.000 0.872 74 L CB 0.072 42.136 42.059 0.008 0.000 1.088 74 L HN 0.076 nan 8.230 nan 0.000 0.479 75 R N 1.975 122.484 120.500 0.014 0.000 2.248 75 R HA 0.329 4.667 4.340 -0.004 0.000 0.337 75 R C -1.055 175.255 176.300 0.017 0.000 1.085 75 R CA 0.357 56.465 56.100 0.013 0.000 0.934 75 R CB 0.197 30.504 30.300 0.012 0.000 1.034 75 R HN 0.180 nan 8.270 nan 0.000 0.465 76 D N 0.000 120.409 120.400 0.016 0.000 6.856 76 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 76 D CA 0.000 54.012 54.000 0.019 0.000 0.868 76 D CB 0.000 40.818 40.800 0.029 0.000 0.688 76 D HN 0.000 nan 8.370 nan 0.000 0.683