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 1em8_1_B DATA FIRST_RESID 27 DATA SEQUENCE GEIAIAIPAH VRLVMVANDL PALTDPLVSD VLRALTVSPD QVLQLTPEKI DATA SEQUENCE AMLPQGSHCN SWRLGTDEPL SLEGAQVASP ALTDLRANPT ARAALWQQIC DATA SEQUENCE TYEHDFFPRN 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G C 0.000 174.900 174.900 -0.001 0.000 0.946 27 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 28 E N 0.836 121.036 120.200 -0.000 0.000 1.998 28 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 28 E C 1.288 177.888 176.600 0.001 0.000 0.994 28 E CA 0.671 57.071 56.400 0.000 0.000 0.835 28 E CB 0.112 29.812 29.700 0.000 0.000 0.786 28 E HN 0.593 nan 8.360 nan 0.000 0.467 29 I N 1.219 121.790 120.570 0.001 0.000 2.588 29 I HA 0.155 4.325 4.170 -0.000 0.000 0.283 29 I C 0.276 176.393 176.117 0.001 0.000 1.119 29 I CA -0.163 61.137 61.300 0.001 0.000 1.419 29 I CB 0.802 38.803 38.000 0.001 0.000 1.394 29 I HN 0.056 nan 8.210 nan 0.000 0.562 30 A N 6.972 129.793 122.820 0.001 0.000 2.594 30 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 30 A C -0.983 176.602 177.584 0.001 0.000 1.105 30 A CA -0.614 51.424 52.037 0.001 0.000 0.694 30 A CB 1.441 20.441 19.000 0.001 0.000 1.291 30 A HN 0.450 nan 8.150 nan 0.000 0.410 31 I N 1.704 122.274 120.570 0.000 0.000 2.312 31 I HA 0.473 4.642 4.170 -0.000 0.000 0.291 31 I C 0.803 176.920 176.117 0.000 0.000 1.031 31 I CA -0.064 61.236 61.300 0.000 0.000 1.293 31 I CB 0.340 38.339 38.000 -0.002 0.000 1.403 31 I HN 0.732 nan 8.210 nan 0.000 0.484 32 A N 7.773 130.594 122.820 0.002 0.000 2.304 32 A HA 0.666 4.986 4.320 -0.000 0.000 0.301 32 A C 0.039 177.621 177.584 -0.003 0.000 1.132 32 A CA -0.567 51.471 52.037 0.002 0.000 0.819 32 A CB 0.546 19.550 19.000 0.006 0.000 1.094 32 A HN 0.664 nan 8.150 nan 0.000 0.492 33 I N 3.025 123.589 120.570 -0.010 0.000 2.396 33 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 33 I C -1.810 174.288 176.117 -0.032 0.000 1.056 33 I CA -1.475 59.809 61.300 -0.027 0.000 1.365 33 I CB 0.904 38.885 38.000 -0.032 0.000 1.407 33 I HN 0.496 nan 8.210 nan 0.000 0.509 34 P HA -0.020 nan 4.420 nan 0.000 0.267 34 P C 0.529 177.804 177.300 -0.041 0.000 1.201 34 P CA -0.045 63.040 63.100 -0.026 0.000 0.775 34 P CB 0.742 32.407 31.700 -0.058 0.000 0.854 35 A N 2.342 125.202 122.820 0.067 0.000 1.940 35 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 35 A C 1.743 179.371 177.584 0.074 0.000 1.176 35 A CA 1.784 53.864 52.037 0.072 0.000 0.631 35 A CB -1.282 17.778 19.000 0.100 0.000 0.814 35 A HN 0.809 nan 8.150 nan 0.000 0.446 36 H N -1.666 117.410 119.070 0.010 0.000 2.548 36 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 36 H C 0.209 175.546 175.328 0.016 0.000 0.969 36 H CA 0.351 56.407 56.048 0.013 0.000 1.155 36 H CB -1.218 28.553 29.762 0.015 0.000 1.394 36 H HN 0.142 nan 8.280 nan 0.000 0.570 37 V N 2.977 122.610 119.914 -0.468 0.000 2.572 37 V HA 0.054 4.174 4.120 -0.000 0.000 0.291 37 V C 1.003 177.023 176.094 -0.123 0.000 1.039 37 V CA 0.099 62.215 62.300 -0.306 0.000 1.055 37 V CB 1.349 33.005 31.823 -0.279 0.000 0.969 37 V HN 0.399 nan 8.190 nan 0.000 0.482 38 R N 2.915 123.379 120.500 -0.061 0.000 2.531 38 R HA 0.385 4.725 4.340 -0.000 0.000 0.316 38 R C -0.732 175.570 176.300 0.003 0.000 0.955 38 R CA -0.154 55.928 56.100 -0.031 0.000 1.120 38 R CB 0.757 31.058 30.300 0.003 0.000 1.361 38 R HN 0.519 nan 8.270 nan 0.000 0.534 39 L N 0.416 121.654 121.223 0.025 0.000 2.493 39 L HA 0.445 4.785 4.340 -0.000 0.000 0.265 39 L C -1.386 175.519 176.870 0.058 0.000 0.954 39 L CA -0.755 54.133 54.840 0.081 0.000 0.844 39 L CB 2.405 44.557 42.059 0.155 0.000 1.302 39 L HN -0.271 nan 8.230 nan 0.000 0.405 40 V N 5.722 125.672 119.914 0.059 0.000 2.370 40 V HA 0.474 4.594 4.120 -0.000 0.000 0.283 40 V C 0.165 176.293 176.094 0.056 0.000 1.023 40 V CA -0.323 61.997 62.300 0.034 0.000 0.857 40 V CB 1.417 33.247 31.823 0.012 0.000 0.985 40 V HN 0.876 nan 8.190 nan 0.000 0.443 41 M N 6.388 126.001 119.600 0.022 0.000 2.129 41 M HA 0.601 5.081 4.480 -0.000 0.000 0.348 41 M C -1.491 174.747 176.300 -0.104 0.000 1.116 41 M CA -0.287 54.987 55.300 -0.043 0.000 1.022 41 M CB 1.256 33.817 32.600 -0.064 0.000 1.599 41 M HN 0.447 nan 8.290 nan 0.000 0.449 42 V N 4.752 124.579 119.914 -0.145 0.000 2.495 42 V HA 0.969 5.089 4.120 -0.000 0.000 0.298 42 V C -0.496 175.493 176.094 -0.175 0.000 1.031 42 V CA -0.488 61.738 62.300 -0.123 0.000 0.871 42 V CB 1.322 33.105 31.823 -0.067 0.000 0.988 42 V HN 0.981 nan 8.190 nan 0.000 0.432 43 A N 3.339 126.075 122.820 -0.140 0.000 2.599 43 A HA 0.472 4.792 4.320 -0.000 0.000 0.294 43 A C 0.185 177.715 177.584 -0.090 0.000 1.055 43 A CA -0.526 51.429 52.037 -0.136 0.000 0.683 43 A CB 0.870 19.753 19.000 -0.195 0.000 1.278 43 A HN 0.717 nan 8.150 nan 0.000 0.412 44 N N 0.168 118.826 118.700 -0.071 0.000 2.120 44 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 44 N C -0.523 174.957 175.510 -0.049 0.000 1.024 44 N CA 1.269 54.289 53.050 -0.050 0.000 0.852 44 N CB 0.126 38.590 38.487 -0.039 0.000 1.003 44 N HN 0.633 nan 8.380 nan 0.000 0.424 45 D N 0.956 121.321 120.400 -0.058 0.000 2.441 45 D HA 0.208 4.848 4.640 -0.000 0.000 0.231 45 D C -0.598 175.660 176.300 -0.071 0.000 1.073 45 D CA -0.165 53.803 54.000 -0.052 0.000 0.850 45 D CB 1.338 42.112 40.800 -0.043 0.000 1.062 45 D HN 0.083 nan 8.370 nan 0.000 0.524 46 L N 4.844 126.030 121.223 -0.063 0.000 2.385 46 L HA 0.229 4.568 4.340 -0.000 0.000 0.281 46 L C -1.351 175.484 176.870 -0.057 0.000 1.106 46 L CA -1.214 53.583 54.840 -0.072 0.000 0.856 46 L CB 0.046 42.071 42.059 -0.056 0.000 1.186 46 L HN 0.117 nan 8.230 nan 0.000 0.453 47 P HA 0.218 nan 4.420 nan 0.000 0.275 47 P C -0.773 176.515 177.300 -0.021 0.000 1.266 47 P CA -0.625 62.451 63.100 -0.041 0.000 0.793 47 P CB 0.974 32.645 31.700 -0.049 0.000 1.074 48 A N 0.808 123.627 122.820 -0.002 0.000 2.328 48 A HA 0.257 4.577 4.320 -0.000 0.000 0.284 48 A C 1.529 179.128 177.584 0.024 0.000 1.160 48 A CA -0.628 51.414 52.037 0.009 0.000 0.818 48 A CB -0.418 18.589 19.000 0.012 0.000 1.087 48 A HN 0.568 nan 8.150 nan 0.000 0.504 49 L N 1.954 123.196 121.223 0.032 0.000 2.353 49 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 49 L C 2.209 179.112 176.870 0.055 0.000 1.133 49 L CA 1.655 56.528 54.840 0.054 0.000 0.798 49 L CB -0.580 41.512 42.059 0.055 0.000 0.922 49 L HN 0.930 nan 8.230 nan 0.000 0.445 50 T N -4.918 109.660 114.554 0.040 0.000 3.144 50 T HA 0.007 4.357 4.350 -0.000 0.000 0.249 50 T C 0.649 175.370 174.700 0.034 0.000 1.089 50 T CA -0.490 61.632 62.100 0.035 0.000 0.989 50 T CB -0.278 68.606 68.868 0.026 0.000 0.992 50 T HN 0.168 nan 8.240 nan 0.000 0.540 51 D N 2.556 122.980 120.400 0.040 0.000 2.443 51 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 51 D C -1.505 174.821 176.300 0.045 0.000 1.136 51 D CA -1.515 52.509 54.000 0.039 0.000 0.879 51 D CB 1.675 42.502 40.800 0.044 0.000 1.195 51 D HN 0.001 nan 8.370 nan 0.000 0.443 52 P HA -0.174 nan 4.420 nan 0.000 0.214 52 P C 1.518 178.841 177.300 0.037 0.000 1.163 52 P CA 0.672 63.788 63.100 0.028 0.000 0.889 52 P CB 0.127 31.839 31.700 0.019 0.000 0.790 53 L N -0.700 120.554 121.223 0.052 0.000 2.027 53 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 53 L C 2.161 179.101 176.870 0.117 0.000 1.074 53 L CA 1.759 56.641 54.840 0.070 0.000 0.745 53 L CB -1.187 40.922 42.059 0.083 0.000 0.898 53 L HN -0.203 nan 8.230 nan 0.000 0.433 54 V N -0.939 119.069 119.914 0.158 0.000 2.287 54 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 54 V C 2.778 178.975 176.094 0.173 0.000 1.053 54 V CA 1.915 64.366 62.300 0.252 0.000 1.027 54 V CB -1.024 30.916 31.823 0.195 0.000 0.646 54 V HN 0.642 nan 8.190 nan 0.000 0.447 55 S N -0.339 115.421 115.700 0.101 0.000 2.370 55 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 55 S C 1.748 176.368 174.600 0.032 0.000 1.033 55 S CA 1.969 60.208 58.200 0.065 0.000 1.011 55 S CB -0.465 62.761 63.200 0.043 0.000 0.852 55 S HN 0.652 nan 8.310 nan 0.000 0.457 56 D N 0.476 120.884 120.400 0.013 0.000 2.144 56 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 56 D C 2.030 178.292 176.300 -0.063 0.000 0.978 56 D CA 0.920 54.902 54.000 -0.031 0.000 0.833 56 D CB -0.424 40.350 40.800 -0.043 0.000 0.961 56 D HN 0.311 nan 8.370 nan 0.000 0.470 57 V N 0.895 120.766 119.914 -0.071 0.000 2.427 57 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 57 V C 2.568 178.552 176.094 -0.184 0.000 1.051 57 V CA 0.985 63.157 62.300 -0.214 0.000 1.048 57 V CB -0.376 31.167 31.823 -0.467 0.000 0.666 57 V HN 0.209 nan 8.190 nan 0.000 0.456 58 L N -0.261 120.932 121.223 -0.050 0.000 2.046 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 58 L C 2.721 179.599 176.870 0.014 0.000 1.077 58 L CA 1.900 56.746 54.840 0.011 0.000 0.747 58 L CB -0.598 41.513 42.059 0.086 0.000 0.896 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 R N 0.425 120.928 120.500 0.005 0.000 2.096 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 59 R C 2.326 178.633 176.300 0.011 0.000 1.127 59 R CA 1.330 57.435 56.100 0.007 0.000 0.968 59 R CB -0.209 30.081 30.300 -0.016 0.000 0.861 59 R HN 0.322 nan 8.270 nan 0.000 0.440 60 A N 0.856 123.666 122.820 -0.017 0.000 1.933 60 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 60 A C 1.972 179.709 177.584 0.254 0.000 1.175 60 A CA 1.129 53.189 52.037 0.039 0.000 0.628 60 A CB -0.388 18.604 19.000 -0.013 0.000 0.814 60 A HN 0.368 nan 8.150 nan 0.000 0.444 61 L N 0.599 121.888 121.223 0.110 0.000 2.627 61 L HA 0.014 4.354 4.340 -0.000 0.000 0.233 61 L C 1.289 178.320 176.870 0.268 0.000 1.144 61 L CA 0.669 55.560 54.840 0.084 0.000 0.892 61 L CB -0.740 41.182 42.059 -0.229 0.000 1.039 61 L HN 0.678 nan 8.230 nan 0.000 0.442 62 T N -2.868 111.832 114.554 0.243 0.000 3.852 62 T HA -0.188 4.162 4.350 -0.000 0.000 0.361 62 T C -0.136 174.667 174.700 0.171 0.000 0.759 62 T CA 0.298 62.521 62.100 0.205 0.000 1.899 62 T CB -2.668 66.370 68.868 0.284 0.000 1.822 62 T HN 0.035 nan 8.240 nan 0.000 0.778 63 V N 1.094 121.088 119.914 0.134 0.000 2.409 63 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 63 V C 0.693 176.845 176.094 0.096 0.000 1.020 63 V CA -0.391 61.983 62.300 0.122 0.000 0.848 63 V CB 1.724 33.626 31.823 0.131 0.000 0.990 63 V HN 0.696 nan 8.190 nan 0.000 0.430 64 S N 6.891 122.644 115.700 0.090 0.000 2.580 64 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 64 S C -0.751 173.899 174.600 0.084 0.000 1.329 64 S CA -1.097 57.150 58.200 0.078 0.000 1.036 64 S CB 1.200 64.444 63.200 0.073 0.000 0.919 64 S HN 0.676 nan 8.310 nan 0.000 0.515 65 P HA -0.148 nan 4.420 nan 0.000 0.217 65 P C 0.501 177.851 177.300 0.084 0.000 1.148 65 P CA 1.233 64.381 63.100 0.080 0.000 0.828 65 P CB -0.031 31.709 31.700 0.068 0.000 0.783 66 D N -0.044 120.410 120.400 0.091 0.000 2.351 66 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 66 D C 1.623 178.021 176.300 0.164 0.000 0.968 66 D CA 0.900 54.974 54.000 0.124 0.000 0.899 66 D CB -0.250 40.618 40.800 0.115 0.000 0.907 66 D HN 0.443 nan 8.370 nan 0.000 0.514 67 Q N 0.194 120.060 119.800 0.111 0.000 2.246 67 Q HA 0.141 4.481 4.340 -0.000 0.000 0.202 67 Q C -0.277 175.729 176.000 0.010 0.000 0.883 67 Q CA -0.068 55.770 55.803 0.057 0.000 0.952 67 Q CB 1.321 30.101 28.738 0.069 0.000 1.078 67 Q HN 0.011 nan 8.270 nan 0.000 0.493 68 V N 1.668 121.603 119.914 0.035 0.000 2.435 68 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 68 V C -0.651 175.447 176.094 0.007 0.000 1.030 68 V CA -0.879 61.442 62.300 0.035 0.000 0.881 68 V CB 1.659 33.527 31.823 0.074 0.000 0.983 68 V HN 0.124 nan 8.190 nan 0.000 0.445 69 L N 5.210 126.429 121.223 -0.006 0.000 2.298 69 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 69 L C -0.141 176.724 176.870 -0.008 0.000 1.013 69 L CA 0.186 55.017 54.840 -0.016 0.000 0.824 69 L CB 1.398 43.436 42.059 -0.035 0.000 1.221 69 L HN 0.699 nan 8.230 nan 0.000 0.418 70 Q N 5.696 125.490 119.800 -0.010 0.000 2.256 70 Q HA 0.693 5.033 4.340 -0.000 0.000 0.254 70 Q C -1.394 174.589 176.000 -0.028 0.000 0.916 70 Q CA -0.347 55.441 55.803 -0.026 0.000 0.932 70 Q CB 1.945 30.666 28.738 -0.028 0.000 1.207 70 Q HN 0.629 nan 8.270 nan 0.000 0.426 71 L N 1.360 122.560 121.223 -0.039 0.000 2.472 71 L HA 0.429 4.769 4.340 -0.000 0.000 0.260 71 L C 0.030 176.874 176.870 -0.042 0.000 0.963 71 L CA -1.007 53.814 54.840 -0.033 0.000 0.829 71 L CB 2.343 44.388 42.059 -0.024 0.000 1.348 71 L HN 0.663 nan 8.230 nan 0.000 0.408 72 T N -1.942 112.591 114.554 -0.036 0.000 2.868 72 T HA 0.223 4.573 4.350 -0.000 0.000 0.292 72 T C -2.005 172.676 174.700 -0.032 0.000 1.028 72 T CA -1.517 60.560 62.100 -0.038 0.000 1.059 72 T CB 0.968 69.818 68.868 -0.030 0.000 0.991 72 T HN 0.351 nan 8.240 nan 0.000 0.531 73 P HA -0.215 nan 4.420 nan 0.000 0.218 73 P C 1.594 178.883 177.300 -0.017 0.000 1.146 73 P CA 1.490 64.576 63.100 -0.024 0.000 0.820 73 P CB -0.020 31.666 31.700 -0.023 0.000 0.778 74 E N 0.847 121.037 120.200 -0.016 0.000 2.005 74 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 74 E C 1.672 178.266 176.600 -0.010 0.000 1.010 74 E CA 1.313 57.706 56.400 -0.012 0.000 0.825 74 E CB -0.985 28.708 29.700 -0.011 0.000 0.769 74 E HN 0.150 nan 8.360 nan 0.000 0.456 75 K N 0.192 120.585 120.400 -0.011 0.000 2.160 75 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 75 K C 2.196 178.791 176.600 -0.008 0.000 1.047 75 K CA 1.264 57.545 56.287 -0.010 0.000 0.930 75 K CB -0.210 32.283 32.500 -0.011 0.000 0.720 75 K HN 0.254 nan 8.250 nan 0.000 0.450 76 I N 1.261 121.826 120.570 -0.009 0.000 2.315 76 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 76 I C 2.275 178.390 176.117 -0.004 0.000 1.125 76 I CA 1.291 62.587 61.300 -0.006 0.000 1.392 76 I CB -1.253 36.743 38.000 -0.006 0.000 1.065 76 I HN 0.121 nan 8.210 nan 0.000 0.424 77 A N -0.391 122.427 122.820 -0.004 0.000 2.168 77 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 77 A C 2.211 179.793 177.584 -0.003 0.000 1.152 77 A CA 0.709 52.744 52.037 -0.003 0.000 0.716 77 A CB -0.377 18.621 19.000 -0.003 0.000 0.794 77 A HN 0.393 nan 8.150 nan 0.000 0.465 78 M N -0.375 119.223 119.600 -0.003 0.000 2.502 78 M HA 0.231 4.711 4.480 -0.000 0.000 0.243 78 M C -0.271 176.028 176.300 -0.002 0.000 1.130 78 M CA 0.132 55.431 55.300 -0.002 0.000 1.055 78 M CB -0.001 32.597 32.600 -0.003 0.000 1.457 78 M HN 0.202 nan 8.290 nan 0.000 0.488 79 L N 2.874 124.096 121.223 -0.001 0.000 2.426 79 L HA 0.203 4.543 4.340 -0.000 0.000 0.271 79 L C -1.741 175.129 176.870 0.001 0.000 1.169 79 L CA -1.859 52.981 54.840 -0.000 0.000 0.836 79 L CB -0.203 41.856 42.059 0.000 0.000 1.112 79 L HN -0.076 nan 8.230 nan 0.000 0.465 80 P HA -0.087 nan 4.420 nan 0.000 0.265 80 P C -0.666 176.635 177.300 0.002 0.000 1.193 80 P CA -0.272 62.829 63.100 0.002 0.000 0.765 80 P CB 0.624 32.326 31.700 0.003 0.000 0.823 81 Q N 2.150 121.950 119.800 -0.001 0.000 2.269 81 Q HA 0.070 4.410 4.340 -0.000 0.000 0.300 81 Q C 1.270 177.267 176.000 -0.005 0.000 1.070 81 Q CA 1.916 57.717 55.803 -0.004 0.000 0.957 81 Q CB -0.411 28.323 28.738 -0.006 0.000 1.131 81 Q HN 0.917 nan 8.270 nan 0.000 0.377 82 G N 2.957 111.752 108.800 -0.007 0.000 2.144 82 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 82 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 82 G C 0.005 174.909 174.900 0.007 0.000 0.988 82 G CA 0.190 45.283 45.100 -0.012 0.000 0.659 82 G HN 0.607 nan 8.290 nan 0.000 0.522 83 S N 0.091 115.803 115.700 0.020 0.000 2.576 83 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 83 S C -0.173 174.490 174.600 0.106 0.000 1.339 83 S CA 0.060 58.287 58.200 0.045 0.000 1.039 83 S CB 1.178 64.394 63.200 0.027 0.000 0.902 83 S HN 0.562 nan 8.310 nan 0.000 0.516 84 H N 0.434 119.484 119.070 -0.034 0.000 3.172 84 H HA 0.543 5.099 4.556 -0.000 0.000 0.322 84 H C -1.150 174.146 175.328 -0.053 0.000 1.003 84 H CA -0.783 55.237 56.048 -0.047 0.000 1.466 84 H CB 0.751 30.485 29.762 -0.047 0.000 1.673 84 H HN 0.656 nan 8.280 nan 0.000 0.512 85 C N 5.462 124.662 119.300 -0.167 0.000 3.171 85 C HA 0.435 4.895 4.460 -0.000 0.000 0.336 85 C C -0.990 173.888 174.990 -0.186 0.000 1.198 85 C CA -0.842 58.050 59.018 -0.210 0.000 1.319 85 C CB 1.007 28.690 27.740 -0.095 0.000 1.682 85 C HN 0.917 nan 8.230 nan 0.000 0.497 86 N N 2.248 120.825 118.700 -0.205 0.000 2.444 86 N HA 0.523 5.263 4.740 -0.000 0.000 0.255 86 N C -0.233 175.290 175.510 0.022 0.000 1.255 86 N CA 0.317 53.274 53.050 -0.154 0.000 0.933 86 N CB 1.315 39.656 38.487 -0.244 0.000 1.143 86 N HN 0.936 nan 8.380 nan 0.000 0.453 87 S N -0.836 114.924 115.700 0.099 0.000 2.618 87 S HA 0.622 5.092 4.470 -0.000 0.000 0.277 87 S C -1.852 172.920 174.600 0.287 0.000 1.138 87 S CA -1.018 57.278 58.200 0.160 0.000 0.844 87 S CB 1.942 65.193 63.200 0.084 0.000 1.127 87 S HN 0.643 nan 8.310 nan 0.000 0.474 88 W N 3.198 124.527 121.300 0.048 0.000 2.756 88 W HA 0.606 5.266 4.660 -0.000 0.000 0.333 88 W C -0.929 175.605 176.519 0.025 0.000 1.025 88 W CA -1.089 56.278 57.345 0.036 0.000 1.246 88 W CB 1.189 30.659 29.460 0.016 0.000 1.358 88 W HN 1.040 nan 8.180 nan 0.000 0.444 89 R N 4.616 125.170 120.500 0.091 0.000 2.589 89 R HA 0.865 5.205 4.340 -0.000 0.000 0.293 89 R C -1.611 174.574 176.300 -0.192 0.000 0.963 89 R CA -0.930 55.091 56.100 -0.132 0.000 0.905 89 R CB 1.773 32.063 30.300 -0.017 0.000 1.144 89 R HN 0.347 nan 8.270 nan 0.000 0.459 90 L N 1.729 122.776 121.223 -0.294 0.000 2.346 90 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 90 L C 1.050 177.864 176.870 -0.093 0.000 1.006 90 L CA 0.162 54.883 54.840 -0.198 0.000 0.817 90 L CB 1.934 43.794 42.059 -0.331 0.000 1.272 90 L HN 0.999 nan 8.230 nan 0.000 0.421 91 G N 1.639 110.422 108.800 -0.028 0.000 2.296 91 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.282 91 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.282 91 G C 0.290 175.181 174.900 -0.015 0.000 1.014 91 G CA 0.798 45.889 45.100 -0.015 0.000 0.812 91 G HN 0.582 nan 8.290 nan 0.000 0.508 92 T N -0.389 114.158 114.554 -0.011 0.000 3.009 92 T HA 0.585 4.935 4.350 -0.000 0.000 0.346 92 T C 1.121 175.829 174.700 0.013 0.000 1.092 92 T CA 0.574 62.670 62.100 -0.007 0.000 1.080 92 T CB 1.051 69.907 68.868 -0.021 0.000 1.037 92 T HN 0.518 nan 8.240 nan 0.000 0.487 93 D N 2.182 122.592 120.400 0.017 0.000 2.097 93 D HA 0.028 4.668 4.640 -0.000 0.000 0.195 93 D C 1.102 177.417 176.300 0.026 0.000 0.989 93 D CA 1.397 55.412 54.000 0.026 0.000 0.827 93 D CB -0.729 40.084 40.800 0.022 0.000 0.966 93 D HN 0.819 nan 8.370 nan 0.000 0.456 94 E N 1.540 121.750 120.200 0.017 0.000 2.498 94 E HA 0.411 4.761 4.350 -0.000 0.000 0.252 94 E C -2.263 174.349 176.600 0.021 0.000 1.025 94 E CA -0.998 55.412 56.400 0.017 0.000 0.938 94 E CB -0.796 28.910 29.700 0.010 0.000 0.947 94 E HN 0.461 nan 8.360 nan 0.000 0.478 95 P HA 0.081 nan 4.420 nan 0.000 0.267 95 P C -0.085 177.228 177.300 0.021 0.000 1.200 95 P CA -0.332 62.787 63.100 0.031 0.000 0.772 95 P CB 0.512 32.232 31.700 0.034 0.000 0.855 96 L N 1.364 122.600 121.223 0.022 0.000 2.452 96 L HA 0.142 4.481 4.340 -0.000 0.000 0.267 96 L C 1.044 177.922 176.870 0.012 0.000 1.188 96 L CA 0.011 54.860 54.840 0.014 0.000 0.821 96 L CB 0.296 42.364 42.059 0.015 0.000 1.102 96 L HN 0.420 nan 8.230 nan 0.000 0.470 97 S N 2.347 118.052 115.700 0.008 0.000 2.945 97 S HA 0.420 4.890 4.470 -0.000 0.000 0.227 97 S C -0.525 174.080 174.600 0.008 0.000 1.353 97 S CA -0.595 57.609 58.200 0.006 0.000 1.236 97 S CB -0.285 62.917 63.200 0.003 0.000 1.069 97 S HN 0.379 nan 8.310 nan 0.000 0.509 98 L N 1.310 122.541 121.223 0.014 0.000 2.441 98 L HA 0.518 4.858 4.340 -0.000 0.000 0.270 98 L C -0.558 176.336 176.870 0.040 0.000 0.973 98 L CA -0.314 54.540 54.840 0.024 0.000 0.842 98 L CB 1.530 43.600 42.059 0.017 0.000 1.239 98 L HN 0.182 nan 8.230 nan 0.000 0.406 99 E N 3.149 123.392 120.200 0.073 0.000 2.437 99 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 99 E C 0.352 177.106 176.600 0.257 0.000 1.030 99 E CA 1.014 57.495 56.400 0.134 0.000 0.934 99 E CB 0.740 30.476 29.700 0.060 0.000 0.943 99 E HN 0.954 nan 8.360 nan 0.000 0.444 100 G N 0.113 109.023 108.800 0.184 0.000 2.355 100 G HA2 0.221 4.181 3.960 -0.000 0.000 0.619 100 G HA3 0.221 4.181 3.960 -0.000 0.000 0.619 100 G C -1.036 173.745 174.900 -0.198 0.000 1.337 100 G CA -0.509 44.568 45.100 -0.040 0.000 0.993 100 G HN 0.614 nan 8.290 nan 0.000 0.599 101 A N -0.036 122.540 122.820 -0.407 0.000 2.454 101 A HA 0.621 4.941 4.320 -0.000 0.000 0.260 101 A C 0.469 177.804 177.584 -0.415 0.000 1.106 101 A CA 0.427 52.043 52.037 -0.702 0.000 0.780 101 A CB 0.185 18.594 19.000 -0.984 0.000 1.044 101 A HN 0.624 nan 8.150 nan 0.000 0.498 102 Q N 1.998 121.567 119.800 -0.385 0.000 2.368 102 Q HA 0.466 4.806 4.340 -0.000 0.000 0.263 102 Q C -1.067 175.000 176.000 0.111 0.000 1.009 102 Q CA -0.527 55.247 55.803 -0.049 0.000 0.818 102 Q CB 2.124 30.865 28.738 0.006 0.000 1.239 102 Q HN 0.543 nan 8.270 nan 0.000 0.464 103 V N 1.654 121.696 119.914 0.214 0.000 2.539 103 V HA 0.759 4.879 4.120 -0.000 0.000 0.292 103 V C -0.236 176.046 176.094 0.314 0.000 1.045 103 V CA -0.497 61.954 62.300 0.252 0.000 0.945 103 V CB 1.506 33.392 31.823 0.105 0.000 0.993 103 V HN 0.820 nan 8.190 nan 0.000 0.464 104 A N 3.675 126.655 122.820 0.267 0.000 2.414 104 A HA 0.948 5.268 4.320 -0.000 0.000 0.306 104 A C -0.300 177.439 177.584 0.258 0.000 1.054 104 A CA -0.239 51.956 52.037 0.262 0.000 0.724 104 A CB 1.981 21.078 19.000 0.163 0.000 1.267 104 A HN 1.126 nan 8.150 nan 0.000 0.418 105 S N 1.439 117.315 115.700 0.293 0.000 2.638 105 S HA 0.880 5.350 4.470 -0.000 0.000 0.274 105 S C -3.260 171.439 174.600 0.165 0.000 1.157 105 S CA -1.368 56.988 58.200 0.260 0.000 0.826 105 S CB 1.356 64.820 63.200 0.440 0.000 1.139 105 S HN 0.378 nan 8.310 nan 0.000 0.474 106 P HA 0.398 nan 4.420 nan 0.000 0.275 106 P C -0.296 177.039 177.300 0.059 0.000 1.270 106 P CA -0.238 62.908 63.100 0.076 0.000 0.791 106 P CB 0.041 31.782 31.700 0.067 0.000 1.089 107 A N 0.127 122.962 122.820 0.024 0.000 2.475 107 A HA -0.005 4.315 4.320 -0.000 0.000 0.239 107 A C 1.322 178.915 177.584 0.015 0.000 1.087 107 A CA -0.064 51.970 52.037 -0.005 0.000 0.779 107 A CB -0.810 18.184 19.000 -0.009 0.000 1.036 107 A HN 0.652 nan 8.150 nan 0.000 0.506 108 L N 1.471 122.688 121.223 -0.009 0.000 2.042 108 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 108 L C 2.611 179.501 176.870 0.034 0.000 1.076 108 L CA 2.911 57.766 54.840 0.024 0.000 0.749 108 L CB -0.898 41.157 42.059 -0.007 0.000 0.893 108 L HN 0.940 nan 8.230 nan 0.000 0.432 109 T N -1.219 113.345 114.554 0.016 0.000 2.665 109 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 109 T C 1.593 176.308 174.700 0.025 0.000 1.035 109 T CA 2.081 64.191 62.100 0.017 0.000 1.151 109 T CB -0.303 68.570 68.868 0.008 0.000 0.862 109 T HN 0.502 nan 8.240 nan 0.000 0.438 110 D N 0.297 120.715 120.400 0.029 0.000 2.194 110 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 110 D C 2.054 178.383 176.300 0.048 0.000 0.964 110 D CA 0.479 54.499 54.000 0.034 0.000 0.846 110 D CB -0.266 40.553 40.800 0.032 0.000 0.962 110 D HN 0.336 nan 8.370 nan 0.000 0.490 111 L N 1.439 122.702 121.223 0.066 0.000 2.027 111 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 111 L C 2.288 179.199 176.870 0.068 0.000 1.074 111 L CA 1.526 56.418 54.840 0.087 0.000 0.745 111 L CB -0.391 41.754 42.059 0.142 0.000 0.898 111 L HN -0.190 nan 8.230 nan 0.000 0.433 112 R N -0.639 119.897 120.500 0.061 0.000 2.159 112 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 112 R C 1.654 177.973 176.300 0.032 0.000 1.131 112 R CA 1.325 57.453 56.100 0.045 0.000 0.982 112 R CB -0.170 30.154 30.300 0.039 0.000 0.868 112 R HN 0.515 nan 8.270 nan 0.000 0.453 113 A N -0.290 122.549 122.820 0.030 0.000 2.348 113 A HA 0.096 4.415 4.320 -0.000 0.000 0.224 113 A C 0.258 177.856 177.584 0.023 0.000 1.227 113 A CA -0.281 51.770 52.037 0.023 0.000 0.885 113 A CB 0.224 19.236 19.000 0.019 0.000 0.933 113 A HN 0.209 nan 8.150 nan 0.000 0.506 114 N N 0.413 119.131 118.700 0.030 0.000 2.626 114 N HA 0.289 5.029 4.740 -0.000 0.000 0.242 114 N C -2.542 172.986 175.510 0.030 0.000 1.005 114 N CA -1.691 51.377 53.050 0.029 0.000 0.905 114 N CB 1.652 40.159 38.487 0.034 0.000 1.128 114 N HN -0.134 nan 8.380 nan 0.000 0.512 115 P HA -0.064 nan 4.420 nan 0.000 0.216 115 P C 1.022 178.337 177.300 0.026 0.000 1.150 115 P CA 1.380 64.491 63.100 0.018 0.000 0.837 115 P CB 0.411 32.118 31.700 0.011 0.000 0.786 116 T N -0.724 113.846 114.554 0.027 0.000 2.788 116 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 116 T C 1.900 176.625 174.700 0.042 0.000 1.044 116 T CA 1.552 63.671 62.100 0.032 0.000 1.139 116 T CB -0.909 67.975 68.868 0.027 0.000 0.867 116 T HN 0.056 nan 8.240 nan 0.000 0.454 117 A N 1.848 124.695 122.820 0.044 0.000 1.933 117 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 117 A C 2.402 180.026 177.584 0.067 0.000 1.175 117 A CA 1.206 53.277 52.037 0.057 0.000 0.628 117 A CB -0.429 18.608 19.000 0.061 0.000 0.814 117 A HN 0.398 nan 8.150 nan 0.000 0.444 118 R N -0.591 119.945 120.500 0.059 0.000 2.075 118 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 118 R C 2.504 178.852 176.300 0.081 0.000 1.126 118 R CA 1.164 57.298 56.100 0.058 0.000 0.963 118 R CB -0.474 29.844 30.300 0.030 0.000 0.858 118 R HN 0.500 nan 8.270 nan 0.000 0.435 119 A N 1.424 124.290 122.820 0.076 0.000 1.902 119 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 119 A C 2.382 180.046 177.584 0.133 0.000 1.181 119 A CA 1.664 53.770 52.037 0.116 0.000 0.623 119 A CB -0.561 18.488 19.000 0.081 0.000 0.818 119 A HN 0.391 nan 8.150 nan 0.000 0.443 120 A N -0.448 122.422 122.820 0.084 0.000 1.933 120 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 120 A C 2.196 179.815 177.584 0.059 0.000 1.175 120 A CA 1.424 53.497 52.037 0.059 0.000 0.628 120 A CB -0.568 18.460 19.000 0.047 0.000 0.814 120 A HN 0.538 nan 8.150 nan 0.000 0.444 121 L N -1.248 120.022 121.223 0.078 0.000 2.017 121 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 121 L C 2.531 179.442 176.870 0.068 0.000 1.073 121 L CA 1.821 56.692 54.840 0.053 0.000 0.745 121 L CB -0.340 41.739 42.059 0.034 0.000 0.894 121 L HN 0.816 nan 8.230 nan 0.000 0.432 122 W N 0.703 121.959 121.300 -0.074 0.000 2.335 122 W HA -0.319 4.341 4.660 -0.000 0.000 0.311 122 W C 2.387 178.885 176.519 -0.034 0.000 1.213 122 W CA 1.792 59.100 57.345 -0.061 0.000 1.274 122 W CB -0.188 29.247 29.460 -0.042 0.000 1.148 122 W HN 0.387 nan 8.180 nan 0.000 0.498 123 Q N 0.501 120.253 119.800 -0.080 0.000 2.096 123 Q HA -0.347 3.993 4.340 -0.000 0.000 0.204 123 Q C 2.435 178.284 176.000 -0.251 0.000 0.982 123 Q CA 2.329 58.008 55.803 -0.205 0.000 0.850 123 Q CB -0.622 28.076 28.738 -0.067 0.000 0.901 123 Q HN 0.444 nan 8.270 nan 0.000 0.422 124 Q N 0.006 119.712 119.800 -0.157 0.000 2.084 124 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 124 Q C 2.037 177.934 176.000 -0.171 0.000 0.978 124 Q CA 1.507 57.223 55.803 -0.146 0.000 0.844 124 Q CB -0.080 28.642 28.738 -0.026 0.000 0.898 124 Q HN 0.540 nan 8.270 nan 0.000 0.426 125 I N -0.077 120.366 120.570 -0.210 0.000 2.286 125 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 125 I C 2.347 178.250 176.117 -0.355 0.000 1.115 125 I CA 0.659 61.799 61.300 -0.266 0.000 1.392 125 I CB -0.244 37.563 38.000 -0.322 0.000 1.065 125 I HN 0.393 nan 8.210 nan 0.000 0.418 126 C N 0.247 119.203 119.300 -0.573 0.000 2.425 126 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 126 C C 2.936 177.738 174.990 -0.314 0.000 1.280 126 C CA 1.344 60.075 59.018 -0.477 0.000 1.744 126 C CB -1.161 26.224 27.740 -0.593 0.000 1.989 126 C HN 0.494 nan 8.230 nan 0.000 0.491 127 T N -0.804 113.528 114.554 -0.369 0.000 2.849 127 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 127 T C 0.831 175.254 174.700 -0.461 0.000 1.066 127 T CA 1.385 63.217 62.100 -0.447 0.000 1.130 127 T CB -0.343 68.166 68.868 -0.598 0.000 0.864 127 T HN 0.710 nan 8.240 nan 0.000 0.481 128 Y N 1.099 121.310 120.300 -0.148 0.000 2.708 128 Y HA 0.201 4.751 4.550 -0.000 0.000 0.287 128 Y C 1.881 177.685 175.900 -0.159 0.000 1.145 128 Y CA -0.861 57.170 58.100 -0.115 0.000 1.249 128 Y CB -0.107 38.379 38.460 0.043 0.000 1.152 128 Y HN 0.387 nan 8.280 nan 0.000 0.532 129 E N -0.617 119.526 120.200 -0.095 0.000 2.130 129 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 129 E C 0.798 177.432 176.600 0.056 0.000 0.998 129 E CA 1.872 58.212 56.400 -0.100 0.000 0.806 129 E CB -0.530 29.265 29.700 0.159 0.000 0.738 129 E HN 0.688 nan 8.360 nan 0.000 0.459 130 H N 0.565 119.616 119.070 -0.031 0.000 2.491 130 H HA -0.040 4.516 4.556 -0.000 0.000 0.290 130 H C 1.218 176.477 175.328 -0.115 0.000 1.050 130 H CA 0.725 56.754 56.048 -0.033 0.000 1.309 130 H CB 0.219 29.975 29.762 -0.010 0.000 1.392 130 H HN 0.300 nan 8.280 nan 0.000 0.554 131 D N 0.047 120.377 120.400 -0.116 0.000 2.216 131 D HA -0.046 4.593 4.640 -0.000 0.000 0.208 131 D C 1.364 177.326 176.300 -0.562 0.000 0.960 131 D CA 0.799 54.558 54.000 -0.401 0.000 0.861 131 D CB 0.060 40.457 40.800 -0.672 0.000 0.985 131 D HN 0.354 nan 8.370 nan 0.000 0.493 132 F N -0.473 119.295 119.950 -0.302 0.000 2.505 132 F HA 0.207 4.734 4.527 -0.000 0.000 0.289 132 F C 1.076 176.758 175.800 -0.196 0.000 1.101 132 F CA 0.171 57.943 58.000 -0.380 0.000 1.446 132 F CB 0.224 38.811 39.000 -0.689 0.000 1.123 132 F HN -0.215 nan 8.300 nan 0.000 0.564 133 F N 1.053 121.136 119.950 0.221 0.000 2.664 133 F HA 0.385 4.912 4.527 -0.000 0.000 0.322 133 F C -2.489 173.373 175.800 0.104 0.000 1.324 133 F CA -2.369 55.722 58.000 0.153 0.000 1.154 133 F CB -0.602 38.490 39.000 0.153 0.000 1.236 133 F HN -0.337 nan 8.300 nan 0.000 0.532 134 P HA 0.079 nan 4.420 nan 0.000 0.262 134 P C 0.410 177.759 177.300 0.082 0.000 1.182 134 P CA 0.166 63.317 63.100 0.085 0.000 0.761 134 P CB 0.482 32.204 31.700 0.036 0.000 0.795 135 R N 1.067 121.585 120.500 0.030 0.000 2.582 135 R HA 0.679 5.019 4.340 -0.000 0.000 0.271 135 R C 0.437 176.742 176.300 0.009 0.000 1.078 135 R CA 0.441 56.554 56.100 0.023 0.000 1.127 135 R CB -0.877 29.415 30.300 -0.013 0.000 1.038 135 R HN 0.852 nan 8.270 nan 0.000 0.500 136 N N 0.000 118.710 118.700 0.016 0.000 1.763 136 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 136 N CA 0.000 53.057 53.050 0.011 0.000 0.885 136 N CB 0.000 38.497 38.487 0.017 0.000 1.341 136 N HN 0.000 nan 8.380 nan 0.000 0.667