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 2eil_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 S N -1.593 114.079 115.700 -0.047 0.000 2.817 2 S HA 0.531 5.000 4.470 -0.000 0.000 0.262 2 S C 0.914 175.477 174.600 -0.062 0.000 1.051 2 S CA 1.647 59.802 58.200 -0.075 0.000 1.185 2 S CB -0.257 62.888 63.200 -0.092 0.000 1.152 2 S HN 2.648 nan 8.310 nan 0.000 0.653 3 A N 1.154 123.948 122.820 -0.043 0.000 2.141 3 A HA 0.091 4.411 4.320 -0.000 0.000 0.295 3 A C 1.046 178.604 177.584 -0.042 0.000 2.126 3 A CA 0.990 53.003 52.037 -0.040 0.000 1.043 3 A CB -1.919 17.054 19.000 -0.046 0.000 1.433 3 A HN 1.928 nan 8.150 nan 0.000 0.686 4 A N -2.310 120.480 122.820 -0.051 0.000 2.407 4 A HA 0.348 4.668 4.320 -0.000 0.000 0.220 4 A C 0.527 178.077 177.584 -0.057 0.000 2.888 4 A CA 1.124 53.132 52.037 -0.047 0.000 1.579 4 A CB -0.879 18.098 19.000 -0.038 0.000 0.161 4 A HN 0.864 nan 8.150 nan 0.000 0.557 5 K N -1.328 119.028 120.400 -0.072 0.000 4.267 5 K HA 0.735 5.056 4.320 -0.000 0.000 0.252 5 K C 1.349 177.903 176.600 -0.077 0.000 1.021 5 K CA 0.040 56.272 56.287 -0.092 0.000 1.869 5 K CB 0.354 32.767 32.500 -0.144 0.000 3.055 5 K HN 0.605 nan 8.250 nan 0.000 0.788 6 G N -0.173 108.580 108.800 -0.078 0.000 4.335 6 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.188 6 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.188 6 G C 0.427 175.332 174.900 0.009 0.000 1.061 6 G CA 0.709 45.785 45.100 -0.040 0.000 1.014 6 G HN 0.553 nan 8.290 nan 0.000 0.340 7 D N 0.589 120.973 120.400 -0.027 0.000 1.733 7 D HA -0.411 4.229 4.640 -0.000 0.000 0.626 7 D C 1.446 177.783 176.300 0.062 0.000 0.604 7 D CA 3.316 57.306 54.000 -0.016 0.000 1.702 7 D CB -0.691 40.048 40.800 -0.102 0.000 0.225 7 D HN 0.629 nan 8.370 nan 0.000 0.193 8 H N -2.491 116.535 119.070 -0.073 0.000 3.810 8 H HA -0.219 4.337 4.556 -0.000 0.000 0.228 8 H C 1.428 176.746 175.328 -0.017 0.000 0.988 8 H CA 1.637 57.660 56.048 -0.041 0.000 1.214 8 H CB -1.505 28.236 29.762 -0.035 0.000 1.201 8 H HN 0.362 nan 8.280 nan 0.000 0.321 9 G N -0.621 108.211 108.800 0.054 0.000 2.498 9 G HA2 0.297 4.257 3.960 -0.000 0.000 0.219 9 G HA3 0.297 4.257 3.960 -0.000 0.000 0.219 9 G C 0.833 175.744 174.900 0.018 0.000 1.119 9 G CA 0.960 46.081 45.100 0.036 0.000 0.766 9 G HN 0.856 nan 8.290 nan 0.000 0.552 13 A N -0.376 122.547 122.820 0.171 0.000 1.933 13 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 13 A C 2.213 179.896 177.584 0.166 0.000 1.175 13 A CA 2.266 54.407 52.037 0.173 0.000 0.628 13 A CB -0.458 18.603 19.000 0.103 0.000 0.814 13 A HN 0.625 nan 8.150 nan 0.000 0.444 14 R N -0.906 119.667 120.500 0.121 0.000 2.096 14 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 14 R C 2.065 178.448 176.300 0.137 0.000 1.127 14 R CA 1.900 58.066 56.100 0.109 0.000 0.968 14 R CB -0.454 29.892 30.300 0.077 0.000 0.861 14 R HN 0.493 nan 8.270 nan 0.000 0.440 15 T N -0.569 114.037 114.554 0.087 0.000 2.777 15 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 15 T C 1.034 175.645 174.700 -0.148 0.000 1.040 15 T CA 1.464 63.544 62.100 -0.033 0.000 1.141 15 T CB -0.242 68.501 68.868 -0.210 0.000 0.868 15 T HN 0.450 nan 8.240 nan 0.000 0.444 16 W N 1.517 122.838 121.300 0.036 0.000 2.519 16 W HA 0.137 4.797 4.660 -0.000 0.000 0.266 16 W C 2.630 179.144 176.519 -0.007 0.000 1.253 16 W CA 0.032 57.375 57.345 -0.003 0.000 1.274 16 W CB -0.057 29.384 29.460 -0.031 0.000 1.114 16 W HN 0.057 nan 8.180 nan 0.000 0.596 17 R N 0.135 120.748 120.500 0.188 0.000 2.093 17 R HA -0.109 4.231 4.340 -0.000 0.000 0.224 17 R C 2.061 178.468 176.300 0.179 0.000 1.101 17 R CA 1.030 57.191 56.100 0.101 0.000 0.979 17 R CB -0.966 29.422 30.300 0.148 0.000 0.877 17 R HN 0.268 nan 8.270 nan 0.000 0.441 18 F N 1.266 121.233 119.950 0.029 0.000 2.095 18 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 18 F C 1.957 177.748 175.800 -0.015 0.000 1.104 18 F CA 0.988 59.003 58.000 0.025 0.000 1.232 18 F CB 0.057 39.035 39.000 -0.037 0.000 0.987 18 F HN 0.022 nan 8.300 nan 0.000 0.475 19 L N -0.496 120.788 121.223 0.101 0.000 2.093 19 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 19 L C 2.328 179.214 176.870 0.027 0.000 1.085 19 L CA 1.508 56.322 54.840 -0.043 0.000 0.755 19 L CB -0.985 40.942 42.059 -0.221 0.000 0.904 19 L HN 0.122 nan 8.230 nan 0.000 0.435 20 T N -0.287 114.263 114.554 -0.006 0.000 2.708 20 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 20 T C 1.565 176.185 174.700 -0.133 0.000 1.037 20 T CA 1.645 63.654 62.100 -0.152 0.000 1.146 20 T CB -0.312 68.311 68.868 -0.408 0.000 0.865 20 T HN 0.199 nan 8.240 nan 0.000 0.435 21 F N 0.436 120.448 119.950 0.103 0.000 2.569 21 F HA 0.259 4.786 4.527 -0.000 0.000 0.295 21 F C 2.556 178.413 175.800 0.095 0.000 1.115 21 F CA 0.091 58.139 58.000 0.080 0.000 1.450 21 F CB 0.024 39.058 39.000 0.055 0.000 1.107 21 F HN 0.225 nan 8.300 nan 0.000 0.563 22 G N -0.732 108.258 108.800 0.316 0.000 2.744 22 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 22 G HA3 0.064 4.024 3.960 -0.000 0.000 0.211 22 G C 1.068 176.048 174.900 0.132 0.000 1.146 22 G CA 0.483 45.740 45.100 0.261 0.000 0.787 22 G HN 0.262 nan 8.290 nan 0.000 0.534 23 L N -0.747 120.528 121.223 0.085 0.000 2.678 23 L HA 0.632 4.972 4.340 -0.000 0.000 0.187 23 L C 2.659 179.547 176.870 0.031 0.000 1.073 23 L CA 1.360 56.219 54.840 0.031 0.000 0.883 23 L CB -0.625 41.422 42.059 -0.019 0.000 1.501 23 L HN 0.019 nan 8.230 nan 0.000 0.488 24 A N 0.673 123.510 122.820 0.029 0.000 1.841 24 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 24 A C 2.164 179.764 177.584 0.026 0.000 1.199 24 A CA 2.411 54.460 52.037 0.021 0.000 0.621 24 A CB -1.213 17.795 19.000 0.013 0.000 0.835 24 A HN 0.470 nan 8.150 nan 0.000 0.445 25 L N -0.647 120.605 121.223 0.049 0.000 2.046 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 25 L C -0.431 176.476 176.870 0.062 0.000 1.077 25 L CA 1.479 56.362 54.840 0.071 0.000 0.747 25 L CB -1.524 40.625 42.059 0.149 0.000 0.896 25 L HN 0.253 nan 8.230 nan 0.000 0.432 26 P HA -0.112 nan 4.420 nan 0.000 0.216 26 P C 1.777 179.088 177.300 0.019 0.000 1.150 26 P CA 1.282 64.411 63.100 0.048 0.000 0.837 26 P CB 0.122 31.855 31.700 0.056 0.000 0.786 27 S N -0.903 114.805 115.700 0.013 0.000 2.368 27 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 27 S C 1.955 176.540 174.600 -0.024 0.000 1.030 27 S CA 1.116 59.312 58.200 -0.007 0.000 0.999 27 S CB -1.116 62.080 63.200 -0.007 0.000 0.844 27 S HN -0.026 nan 8.310 nan 0.000 0.459 28 V N 1.837 121.740 119.914 -0.019 0.000 2.427 28 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 28 V C 2.571 178.634 176.094 -0.051 0.000 1.051 28 V CA 1.534 63.809 62.300 -0.040 0.000 1.048 28 V CB -1.117 30.691 31.823 -0.025 0.000 0.666 28 V HN 0.527 nan 8.190 nan 0.000 0.456 29 A N -0.234 122.573 122.820 -0.022 0.000 1.898 29 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 29 A C 2.218 179.778 177.584 -0.040 0.000 1.181 29 A CA 1.619 53.644 52.037 -0.020 0.000 0.620 29 A CB -0.478 18.527 19.000 0.008 0.000 0.819 29 A HN 0.477 nan 8.150 nan 0.000 0.442 30 L N -0.866 120.335 121.223 -0.036 0.000 2.017 30 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 30 L C 2.713 179.533 176.870 -0.084 0.000 1.073 30 L CA 1.436 56.248 54.840 -0.046 0.000 0.745 30 L CB -0.596 41.444 42.059 -0.032 0.000 0.894 30 L HN 0.481 nan 8.230 nan 0.000 0.432 31 C N -0.866 118.374 119.300 -0.101 0.000 2.422 31 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 31 C C 2.870 177.722 174.990 -0.230 0.000 1.305 31 C CA 1.331 60.259 59.018 -0.149 0.000 1.757 31 C CB -0.901 26.758 27.740 -0.136 0.000 1.962 31 C HN 0.537 nan 8.230 nan 0.000 0.499 32 T N 0.802 115.220 114.554 -0.226 0.000 2.904 32 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 32 T C 1.809 176.362 174.700 -0.245 0.000 1.059 32 T CA 0.688 62.582 62.100 -0.344 0.000 1.137 32 T CB -0.178 68.549 68.868 -0.235 0.000 0.879 32 T HN 0.336 nan 8.240 nan 0.000 0.467 33 L N 2.268 123.417 121.223 -0.123 0.000 1.988 33 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 33 L C 2.338 179.152 176.870 -0.094 0.000 1.071 33 L CA 1.738 56.548 54.840 -0.051 0.000 0.744 33 L CB -1.195 40.843 42.059 -0.036 0.000 0.893 33 L HN 0.310 nan 8.230 nan 0.000 0.433 34 N N -0.639 117.957 118.700 -0.173 0.000 2.061 34 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 34 N C 1.702 176.977 175.510 -0.392 0.000 1.030 34 N CA 2.013 54.869 53.050 -0.324 0.000 0.856 34 N CB 0.200 38.513 38.487 -0.291 0.000 1.023 34 N HN 0.291 nan 8.380 nan 0.000 0.424 35 S N -0.297 115.226 115.700 -0.296 0.000 2.355 35 S HA -0.065 4.405 4.470 -0.000 0.000 0.222 35 S C 0.619 175.286 174.600 0.111 0.000 1.031 35 S CA 0.721 58.782 58.200 -0.231 0.000 0.993 35 S CB -0.337 62.555 63.200 -0.514 0.000 0.859 35 S HN 0.474 nan 8.310 nan 0.000 0.453 36 W N 1.570 122.834 121.300 -0.061 0.000 1.992 36 W HA 0.435 5.095 4.660 -0.000 0.000 0.449 36 W C 0.654 177.157 176.519 -0.028 0.000 0.617 36 W CA -0.589 56.738 57.345 -0.029 0.000 2.341 36 W CB 0.077 29.525 29.460 -0.021 0.000 1.156 36 W HN 0.262 nan 8.180 nan 0.000 0.538 37 L N -1.220 120.133 121.223 0.218 0.000 1.665 37 L HA 0.077 4.417 4.340 -0.000 0.000 0.152 37 L C 1.640 178.664 176.870 0.257 0.000 1.320 37 L CA 0.557 55.492 54.840 0.158 0.000 1.147 37 L CB -0.184 41.911 42.059 0.060 0.000 2.398 37 L HN -0.085 nan 8.230 nan 0.000 0.483 38 H N 0.434 119.566 119.070 0.104 0.000 2.556 38 H HA 0.251 4.807 4.556 -0.000 0.000 0.268 38 H C 1.805 177.196 175.328 0.105 0.000 0.996 38 H CA 0.502 56.600 56.048 0.083 0.000 1.157 38 H CB -0.630 29.170 29.762 0.063 0.000 1.355 38 H HN 0.497 nan 8.280 nan 0.000 0.597 39 S N 0.043 115.902 115.700 0.264 0.000 2.159 39 S HA 0.078 4.548 4.470 -0.000 0.000 0.163 39 S C 1.137 175.827 174.600 0.150 0.000 1.394 39 S CA 0.131 58.469 58.200 0.230 0.000 2.434 39 S CB -0.944 62.418 63.200 0.269 0.000 0.341 39 S HN 0.610 nan 8.310 nan 0.000 0.348 40 G N 1.745 110.591 108.800 0.077 0.000 3.347 40 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.597 40 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.597 40 G C -0.578 174.384 174.900 0.103 0.000 0.831 40 G CA -0.074 45.028 45.100 0.002 0.000 0.778 40 G HN 0.921 nan 8.290 nan 0.000 0.459 41 H N 2.117 121.196 119.070 0.016 0.000 3.237 41 H HA 0.078 4.634 4.556 -0.000 0.000 0.270 41 H C 1.578 176.914 175.328 0.015 0.000 0.900 41 H CA 0.562 56.618 56.048 0.013 0.000 1.415 41 H CB 0.290 30.050 29.762 -0.004 0.000 1.484 41 H HN 0.539 nan 8.280 nan 0.000 0.540 42 R N 2.423 123.008 120.500 0.141 0.000 2.390 42 R HA 0.045 4.385 4.340 -0.000 0.000 0.291 42 R C 0.634 176.972 176.300 0.063 0.000 1.070 42 R CA -0.622 55.529 56.100 0.085 0.000 1.014 42 R CB 1.084 31.427 30.300 0.072 0.000 1.007 42 R HN 0.617 nan 8.270 nan 0.000 0.466 43 E N 4.722 124.950 120.200 0.046 0.000 2.752 43 E HA -0.131 4.219 4.350 -0.000 0.000 0.241 43 E C -0.182 176.432 176.600 0.025 0.000 1.016 43 E CA 0.273 56.689 56.400 0.026 0.000 0.952 43 E CB 0.292 30.005 29.700 0.022 0.000 0.921 43 E HN 0.397 nan 8.360 nan 0.000 0.515 44 R N 5.386 125.883 120.500 -0.005 0.000 2.502 44 R HA 0.131 4.471 4.340 -0.000 0.000 0.292 44 R C -1.996 174.335 176.300 0.051 0.000 0.998 44 R CA -1.021 55.085 56.100 0.009 0.000 1.056 44 R CB -0.168 30.064 30.300 -0.114 0.000 0.939 44 R HN 0.157 nan 8.270 nan 0.000 0.411 45 P HA 0.026 nan 4.420 nan 0.000 0.269 45 P C -0.432 177.016 177.300 0.248 0.000 1.209 45 P CA -0.254 62.945 63.100 0.165 0.000 0.776 45 P CB 0.728 32.529 31.700 0.169 0.000 0.876 46 A N 3.297 126.232 122.820 0.193 0.000 2.561 46 A HA 0.083 4.403 4.320 -0.000 0.000 0.234 46 A C 0.011 177.778 177.584 0.304 0.000 1.055 46 A CA -0.205 51.969 52.037 0.228 0.000 0.756 46 A CB -0.634 18.446 19.000 0.132 0.000 0.986 46 A HN 0.610 nan 8.150 nan 0.000 0.505 47 F N 2.234 122.308 119.950 0.207 0.000 2.443 47 F HA 0.590 5.117 4.527 -0.000 0.000 0.353 47 F C -0.139 175.644 175.800 -0.028 0.000 1.101 47 F CA -0.200 57.839 58.000 0.066 0.000 1.226 47 F CB 0.402 39.404 39.000 0.005 0.000 1.140 47 F HN 0.399 nan 8.300 nan 0.000 0.557 48 I N 7.458 127.503 120.570 -0.875 0.000 2.500 48 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 48 I C -2.264 173.084 176.117 -1.281 0.000 1.063 48 I CA -1.994 58.738 61.300 -0.948 0.000 1.062 48 I CB 2.084 39.593 38.000 -0.818 0.000 1.223 48 I HN 0.438 nan 8.210 nan 0.000 0.435 49 P HA 0.038 nan 4.420 nan 0.000 0.246 49 P C -0.761 176.227 177.300 -0.520 0.000 1.675 49 P CA -0.009 62.632 63.100 -0.766 0.000 0.908 49 P CB -0.681 30.760 31.700 -0.432 0.000 1.890 50 Y N 0.260 120.347 120.300 -0.354 0.000 2.712 50 Y HA -0.090 4.460 4.550 -0.000 0.000 0.333 50 Y C 2.207 177.991 175.900 -0.194 0.000 1.225 50 Y CA 0.678 58.687 58.100 -0.152 0.000 1.499 50 Y CB 0.049 38.438 38.460 -0.119 0.000 1.288 50 Y HN 0.342 nan 8.280 nan 0.000 0.575 51 H N 1.958 121.182 119.070 0.256 0.000 2.547 51 H HA -0.074 4.482 4.556 -0.000 0.000 0.272 51 H C 1.365 176.794 175.328 0.169 0.000 0.989 51 H CA 1.279 57.422 56.048 0.158 0.000 1.214 51 H CB 0.256 30.090 29.762 0.121 0.000 1.389 51 H HN 0.772 nan 8.280 nan 0.000 0.577 52 H N -0.990 118.162 119.070 0.137 0.000 2.539 52 H HA 0.257 4.813 4.556 -0.000 0.000 0.269 52 H C 0.519 175.878 175.328 0.052 0.000 0.980 52 H CA -0.074 56.018 56.048 0.073 0.000 1.152 52 H CB -0.013 29.769 29.762 0.033 0.000 1.407 52 H HN 0.145 nan 8.280 nan 0.000 0.564 53 L N -0.038 121.027 121.223 -0.264 0.000 2.256 53 L HA 0.421 4.761 4.340 -0.000 0.000 0.261 53 L C 0.386 177.224 176.870 -0.054 0.000 1.022 53 L CA -1.638 53.088 54.840 -0.190 0.000 0.828 53 L CB 1.238 43.144 42.059 -0.256 0.000 1.374 53 L HN -0.108 nan 8.230 nan 0.000 0.436 54 R N 0.742 121.244 120.500 0.004 0.000 3.301 54 R HA -0.148 4.192 4.340 -0.000 0.000 0.249 54 R C -0.559 175.757 176.300 0.027 0.000 0.964 54 R CA 0.284 56.410 56.100 0.045 0.000 0.653 54 R CB -1.967 28.364 30.300 0.052 0.000 1.043 54 R HN 0.278 nan 8.270 nan 0.000 0.454 55 I N 0.990 121.579 120.570 0.030 0.000 2.710 55 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 55 I C 0.851 176.939 176.117 -0.049 0.000 1.181 55 I CA 0.722 62.026 61.300 0.006 0.000 1.430 55 I CB 0.423 38.435 38.000 0.019 0.000 1.367 55 I HN 0.182 nan 8.210 nan 0.000 0.577 56 R N 4.571 125.021 120.500 -0.083 0.000 2.797 56 R HA 0.194 4.534 4.340 -0.000 0.000 0.274 56 R C 0.550 176.765 176.300 -0.140 0.000 1.652 56 R CA -0.187 55.811 56.100 -0.170 0.000 1.175 56 R CB 1.151 31.359 30.300 -0.152 0.000 1.283 56 R HN 0.742 nan 8.270 nan 0.000 0.513 57 T N -2.122 112.337 114.554 -0.158 0.000 3.014 57 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 57 T C 0.596 175.213 174.700 -0.138 0.000 1.060 57 T CA 0.181 62.213 62.100 -0.113 0.000 1.040 57 T CB 0.908 69.729 68.868 -0.078 0.000 0.971 57 T HN 0.321 nan 8.240 nan 0.000 0.497 58 K N 1.705 121.975 120.400 -0.217 0.000 2.557 58 K HA 0.446 4.766 4.320 -0.000 0.000 0.257 58 K C -3.138 173.248 176.600 -0.356 0.000 0.933 58 K CA -1.627 54.528 56.287 -0.220 0.000 0.820 58 K CB 1.894 34.294 32.500 -0.167 0.000 1.330 58 K HN -0.111 nan 8.250 nan 0.000 0.432 59 P HA 0.089 nan 4.420 nan 0.000 0.271 59 P C -0.613 176.436 177.300 -0.417 0.000 1.218 59 P CA 0.002 62.891 63.100 -0.353 0.000 0.780 59 P CB 0.278 31.861 31.700 -0.195 0.000 0.901 60 F N 0.279 119.959 119.950 -0.451 0.000 2.506 60 F HA -0.020 4.507 4.527 -0.000 0.000 0.351 60 F C 1.879 177.266 175.800 -0.688 0.000 1.136 60 F CA 0.241 57.726 58.000 -0.857 0.000 1.298 60 F CB 0.130 38.192 39.000 -1.563 0.000 1.145 60 F HN 0.245 nan 8.300 nan 0.000 0.593 61 S N 1.883 117.414 115.700 -0.281 0.000 2.851 61 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 61 S C -0.837 173.934 174.600 0.284 0.000 0.958 61 S CA -0.159 58.084 58.200 0.072 0.000 0.990 61 S CB -0.953 62.384 63.200 0.228 0.000 0.790 61 S HN 0.576 nan 8.310 nan 0.000 0.509 62 W N -1.980 119.407 121.300 0.145 0.000 3.075 62 W HA 0.703 5.363 4.660 -0.000 0.000 0.334 62 W C 0.481 177.023 176.519 0.039 0.000 1.243 62 W CA -0.588 56.798 57.345 0.069 0.000 1.170 62 W CB -0.112 29.372 29.460 0.041 0.000 1.452 62 W HN 0.138 nan 8.180 nan 0.000 0.572 63 G N 1.854 110.800 108.800 0.242 0.000 2.614 63 G HA2 -0.416 3.545 3.960 -0.000 0.000 0.303 63 G HA3 -0.416 3.545 3.960 -0.000 0.000 0.303 63 G C 0.484 175.415 174.900 0.050 0.000 1.270 63 G CA 1.473 46.636 45.100 0.105 0.000 0.988 63 G HN 1.333 nan 8.290 nan 0.000 0.551 64 D N 1.213 121.646 120.400 0.056 0.000 2.328 64 D HA 0.363 5.003 4.640 -0.000 0.000 0.221 64 D C 1.781 178.094 176.300 0.023 0.000 1.072 64 D CA 1.097 55.127 54.000 0.050 0.000 0.850 64 D CB -0.418 40.432 40.800 0.084 0.000 0.922 64 D HN 2.179 nan 8.370 nan 0.000 0.516 65 G N 0.930 109.721 108.800 -0.015 0.000 2.184 65 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.264 65 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.264 65 G C 0.898 175.795 174.900 -0.005 0.000 0.975 65 G CA 0.457 45.509 45.100 -0.080 0.000 0.642 65 G HN 0.528 nan 8.290 nan 0.000 0.536 66 N N -0.420 118.315 118.700 0.058 0.000 2.171 66 N HA 0.204 4.944 4.740 -0.000 0.000 0.212 66 N C 0.161 175.627 175.510 -0.073 0.000 1.184 66 N CA 0.032 53.081 53.050 -0.002 0.000 0.888 66 N CB 0.378 38.793 38.487 -0.120 0.000 1.038 66 N HN 0.557 nan 8.380 nan 0.000 0.517 67 H N -0.536 118.536 119.070 0.003 0.000 2.459 67 H HA 0.285 4.841 4.556 -0.000 0.000 0.332 67 H C 0.223 175.495 175.328 -0.092 0.000 1.094 67 H CA -0.624 55.348 56.048 -0.125 0.000 1.224 67 H CB 1.261 30.865 29.762 -0.263 0.000 1.449 67 H HN 0.045 nan 8.280 nan 0.000 0.484 68 T N -0.416 114.164 114.554 0.043 0.000 2.795 68 T HA -0.064 4.286 4.350 -0.000 0.000 0.314 68 T C 1.393 176.178 174.700 0.142 0.000 1.069 68 T CA -0.358 61.671 62.100 -0.118 0.000 1.071 68 T CB 0.449 69.373 68.868 0.093 0.000 0.988 68 T HN 0.531 nan 8.240 nan 0.000 0.543 69 F N 0.549 120.441 119.950 -0.096 0.000 2.091 69 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 69 F C 1.238 176.644 175.800 -0.657 0.000 1.103 69 F CA 1.393 59.025 58.000 -0.613 0.000 1.228 69 F CB -0.080 38.330 39.000 -0.984 0.000 0.984 69 F HN 0.568 nan 8.300 nan 0.000 0.477 70 F N -1.101 118.900 119.950 0.085 0.000 2.942 70 F HA 0.175 4.702 4.527 -0.000 0.000 0.324 70 F C 0.011 175.848 175.800 0.062 0.000 1.265 70 F CA -0.704 57.315 58.000 0.032 0.000 1.255 70 F CB -0.791 38.248 39.000 0.065 0.000 1.048 70 F HN -0.174 nan 8.300 nan 0.000 0.512 71 H N 1.661 120.783 119.070 0.087 0.000 3.070 71 H HA 0.031 4.587 4.556 -0.000 0.000 0.313 71 H C 0.008 175.394 175.328 0.097 0.000 0.997 71 H CA 0.432 56.546 56.048 0.111 0.000 1.438 71 H CB 0.391 30.240 29.762 0.145 0.000 1.455 71 H HN 0.198 nan 8.280 nan 0.000 0.575 72 N N 6.234 124.710 118.700 -0.373 0.000 2.518 72 N HA 0.202 4.942 4.740 -0.000 0.000 0.254 72 N C -2.191 173.086 175.510 -0.388 0.000 0.979 72 N CA -2.531 50.372 53.050 -0.246 0.000 0.930 72 N CB 1.575 39.995 38.487 -0.111 0.000 1.152 72 N HN 0.406 nan 8.380 nan 0.000 0.505 73 P HA -0.151 nan 4.420 nan 0.000 0.217 73 P C 1.320 178.628 177.300 0.014 0.000 1.151 73 P CA 0.939 64.017 63.100 -0.037 0.000 0.849 73 P CB 0.385 32.140 31.700 0.091 0.000 0.787 74 R N 0.075 120.553 120.500 -0.037 0.000 2.096 74 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 74 R C 1.626 177.913 176.300 -0.022 0.000 1.127 74 R CA 1.988 58.056 56.100 -0.054 0.000 0.968 74 R CB -0.522 29.719 30.300 -0.098 0.000 0.861 74 R HN 0.227 nan 8.270 nan 0.000 0.440 75 V N -3.846 116.086 119.914 0.030 0.000 3.548 75 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 75 V C -0.243 175.984 176.094 0.221 0.000 1.446 75 V CA -0.215 62.169 62.300 0.140 0.000 1.023 75 V CB 0.078 31.926 31.823 0.042 0.000 0.820 75 V HN 0.042 nan 8.190 nan 0.000 0.438 76 N N 3.926 122.668 118.700 0.071 0.000 2.546 76 N HA 0.476 5.216 4.740 -0.000 0.000 0.238 76 N C -2.872 172.629 175.510 -0.014 0.000 0.984 76 N CA -1.318 51.731 53.050 -0.001 0.000 0.935 76 N CB 1.694 40.115 38.487 -0.110 0.000 1.122 76 N HN 0.375 nan 8.380 nan 0.000 0.510 77 P HA 0.121 nan 4.420 nan 0.000 0.276 77 P C -0.319 176.870 177.300 -0.185 0.000 1.244 77 P CA -0.270 62.542 63.100 -0.480 0.000 0.801 77 P CB 1.482 32.565 31.700 -1.029 0.000 1.006 78 L N 2.472 123.553 121.223 -0.236 0.000 2.469 78 L HA 0.228 4.568 4.340 -0.000 0.000 0.253 78 L C -1.111 175.675 176.870 -0.140 0.000 1.143 78 L CA -2.075 52.666 54.840 -0.165 0.000 0.804 78 L CB 0.086 42.013 42.059 -0.220 0.000 1.214 78 L HN 0.186 nan 8.230 nan 0.000 0.476 79 P HA -0.143 nan 4.420 nan 0.000 0.218 79 P C 1.014 178.368 177.300 0.090 0.000 1.146 79 P CA 1.261 64.379 63.100 0.031 0.000 0.813 79 P CB 0.058 31.750 31.700 -0.014 0.000 0.778 80 T N -5.304 109.215 114.554 -0.059 0.000 3.122 80 T HA 0.519 4.869 4.350 -0.000 0.000 0.250 80 T C 0.819 175.308 174.700 -0.352 0.000 1.067 80 T CA 0.064 62.121 62.100 -0.072 0.000 0.966 80 T CB -0.174 68.651 68.868 -0.072 0.000 1.002 80 T HN 0.271 nan 8.240 nan 0.000 0.542 81 G N 0.429 108.627 108.800 -1.003 0.000 2.408 81 G HA2 0.067 4.027 3.960 -0.000 0.000 0.682 81 G HA3 0.067 4.027 3.960 -0.000 0.000 0.682 81 G C -1.080 173.294 174.900 -0.876 0.000 1.303 81 G CA -1.230 42.827 45.100 -1.738 0.000 0.966 81 G HN 0.249 nan 8.290 nan 0.000 0.560 82 Y N 1.057 121.022 120.300 -0.557 0.000 2.550 82 Y HA 0.365 4.915 4.550 -0.000 0.000 0.343 82 Y C 1.633 177.451 175.900 -0.137 0.000 1.245 82 Y CA 0.703 58.664 58.100 -0.232 0.000 1.462 82 Y CB 0.455 38.839 38.460 -0.127 0.000 1.340 82 Y HN 0.571 nan 8.280 nan 0.000 0.604 83 E N 1.357 121.645 120.200 0.146 0.000 2.314 83 E HA 0.159 4.509 4.350 -0.000 0.000 0.262 83 E C -0.289 176.359 176.600 0.079 0.000 1.093 83 E CA -0.969 55.491 56.400 0.100 0.000 0.908 83 E CB 0.750 30.544 29.700 0.156 0.000 1.091 83 E HN 0.401 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.432 120.400 0.053 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.307 56.287 0.034 0.000 0.838 84 K CB 0.000 32.516 32.500 0.027 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543