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 1mbv_1_B DATA FIRST_RESID 21 DATA SEQUENCE ALKPPSMYKV ILVNDDYTPM EFVIDVLQKF FSYDVERATQ LMLAVHYQGK DATA SEQUENCE AICGVFTAEV AETKVAMVNK YARENEHPLL CTLEKA 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.589 177.584 0.008 0.000 1.274 21 A CA 0.000 52.041 52.037 0.006 0.000 0.836 21 A CB 0.000 19.004 19.000 0.006 0.000 0.831 22 L N -1.100 120.128 121.223 0.009 0.000 2.333 22 L HA 0.949 5.289 4.340 0.000 0.000 0.269 22 L C -0.942 175.934 176.870 0.011 0.000 1.010 22 L CA -0.816 54.031 54.840 0.011 0.000 0.818 22 L CB 1.877 43.943 42.059 0.011 0.000 1.306 22 L HN 0.100 nan 8.230 nan 0.000 0.430 23 K N 1.690 122.099 120.400 0.014 0.000 2.502 23 K HA 0.612 4.932 4.320 0.000 0.000 0.257 23 K C -2.610 174.002 176.600 0.019 0.000 0.938 23 K CA -1.614 54.681 56.287 0.013 0.000 0.819 23 K CB 1.926 34.433 32.500 0.010 0.000 1.333 23 K HN 0.510 nan 8.250 nan 0.000 0.434 24 P HA 0.137 nan 4.420 nan 0.000 0.272 24 P C -2.449 174.871 177.300 0.034 0.000 1.223 24 P CA -0.918 62.197 63.100 0.026 0.000 0.784 24 P CB -0.178 31.535 31.700 0.023 0.000 0.923 25 P HA 0.017 nan 4.420 nan 0.000 0.264 25 P C -0.268 177.079 177.300 0.078 0.000 1.193 25 P CA 0.150 63.296 63.100 0.076 0.000 0.763 25 P CB 0.505 32.260 31.700 0.092 0.000 0.810 26 S N 2.430 118.170 115.700 0.066 0.000 2.614 26 S HA 0.129 4.599 4.470 0.000 0.000 0.251 26 S C 0.750 175.366 174.600 0.026 0.000 1.388 26 S CA 0.000 58.188 58.200 -0.021 0.000 0.973 26 S CB -0.022 63.070 63.200 -0.180 0.000 0.926 26 S HN 0.478 nan 8.310 nan 0.000 0.580 27 M N 0.777 120.332 119.600 -0.075 0.000 2.508 27 M HA 0.459 4.939 4.480 0.000 0.000 0.327 27 M C -1.441 174.811 176.300 -0.081 0.000 1.160 27 M CA -0.305 55.017 55.300 0.037 0.000 0.980 27 M CB 1.293 33.902 32.600 0.015 0.000 1.693 27 M HN 0.568 nan 8.290 nan 0.000 0.452 28 Y N 0.540 120.904 120.300 0.106 0.000 2.429 28 Y HA 0.406 4.956 4.550 0.000 0.000 0.342 28 Y C 0.120 176.110 175.900 0.151 0.000 1.004 28 Y CA -0.654 57.512 58.100 0.110 0.000 1.075 28 Y CB 1.621 40.142 38.460 0.102 0.000 1.214 28 Y HN 0.471 nan 8.280 nan 0.000 0.455 29 K N 1.895 122.424 120.400 0.215 0.000 2.249 29 K HA 0.498 4.818 4.320 0.000 0.000 0.280 29 K C -1.113 175.622 176.600 0.224 0.000 1.033 29 K CA -0.562 55.822 56.287 0.162 0.000 0.946 29 K CB 1.107 33.654 32.500 0.078 0.000 1.005 29 K HN 0.311 nan 8.250 nan 0.000 0.469 30 V N 5.534 125.585 119.914 0.229 0.000 2.328 30 V HA 0.295 4.415 4.120 0.000 0.000 0.278 30 V C 0.018 176.168 176.094 0.094 0.000 1.021 30 V CA -0.639 61.784 62.300 0.204 0.000 0.838 30 V CB 0.653 32.659 31.823 0.305 0.000 0.999 30 V HN 0.620 nan 8.190 nan 0.000 0.447 31 I N 5.008 125.631 120.570 0.088 0.000 2.664 31 I HA 0.415 4.585 4.170 0.000 0.000 0.308 31 I C -0.656 175.499 176.117 0.063 0.000 0.984 31 I CA -0.758 60.574 61.300 0.053 0.000 1.213 31 I CB 1.715 39.748 38.000 0.055 0.000 1.379 31 I HN 0.314 nan 8.210 nan 0.000 0.501 32 L N 5.390 126.642 121.223 0.048 0.000 2.356 32 L HA 0.477 4.817 4.340 0.000 0.000 0.277 32 L C -0.572 176.331 176.870 0.055 0.000 0.996 32 L CA -0.498 54.383 54.840 0.068 0.000 0.822 32 L CB 1.732 43.838 42.059 0.077 0.000 1.256 32 L HN 0.188 nan 8.230 nan 0.000 0.413 33 V N 3.852 123.802 119.914 0.061 0.000 2.398 33 V HA 0.418 4.538 4.120 0.000 0.000 0.286 33 V C 0.223 176.350 176.094 0.055 0.000 1.026 33 V CA -1.018 61.312 62.300 0.050 0.000 0.868 33 V CB 1.542 33.394 31.823 0.048 0.000 0.982 33 V HN 0.820 nan 8.190 nan 0.000 0.443 34 N N 3.388 122.111 118.700 0.038 0.000 2.479 34 N HA 0.309 5.049 4.740 0.000 0.000 0.257 34 N C -0.715 174.821 175.510 0.044 0.000 1.232 34 N CA 0.093 53.165 53.050 0.036 0.000 0.920 34 N CB 0.790 39.269 38.487 -0.014 0.000 1.105 34 N HN 0.991 nan 8.380 nan 0.000 0.444 35 D N -0.449 119.990 120.400 0.065 0.000 2.602 35 D HA 0.289 4.930 4.640 0.000 0.000 0.236 35 D C -0.656 175.693 176.300 0.083 0.000 1.209 35 D CA -0.669 53.381 54.000 0.083 0.000 0.831 35 D CB 0.767 41.636 40.800 0.115 0.000 1.478 35 D HN 0.262 nan 8.370 nan 0.000 0.438 36 D N -0.371 120.083 120.400 0.090 0.000 2.317 36 D HA -0.026 4.614 4.640 0.000 0.000 0.211 36 D C 0.538 176.773 176.300 -0.109 0.000 0.966 36 D CA 0.940 54.934 54.000 -0.011 0.000 0.876 36 D CB 0.052 40.810 40.800 -0.069 0.000 0.927 36 D HN 0.433 nan 8.370 nan 0.000 0.519 37 Y N 0.370 120.683 120.300 0.021 0.000 2.481 37 Y HA 0.123 4.673 4.550 0.000 0.000 0.258 37 Y C 0.949 176.836 175.900 -0.023 0.000 1.103 37 Y CA 0.211 58.317 58.100 0.010 0.000 1.287 37 Y CB 0.266 38.739 38.460 0.022 0.000 1.108 37 Y HN -0.278 nan 8.280 nan 0.000 0.529 38 T N 4.883 119.498 114.554 0.102 0.000 2.870 38 T HA 0.123 4.473 4.350 0.000 0.000 0.300 38 T C -2.434 172.217 174.700 -0.080 0.000 0.989 38 T CA -1.192 60.888 62.100 -0.034 0.000 1.139 38 T CB 0.672 69.588 68.868 0.080 0.000 0.920 38 T HN -0.030 nan 8.240 nan 0.000 0.537 39 P HA 0.174 nan 4.420 nan 0.000 0.276 39 P C 0.759 178.048 177.300 -0.017 0.000 1.235 39 P CA -0.271 62.763 63.100 -0.110 0.000 0.772 39 P CB 0.719 32.335 31.700 -0.141 0.000 0.871 40 M N 1.742 121.314 119.600 -0.046 0.000 2.144 40 M HA -0.232 4.248 4.480 0.000 0.000 0.260 40 M C 1.521 177.830 176.300 0.016 0.000 1.067 40 M CA 2.110 57.386 55.300 -0.040 0.000 1.095 40 M CB -0.658 31.864 32.600 -0.131 0.000 1.365 40 M HN 0.349 nan 8.290 nan 0.000 0.406 41 E N 0.063 120.282 120.200 0.033 0.000 2.118 41 E HA -0.197 4.153 4.350 0.000 0.000 0.195 41 E C 1.618 178.290 176.600 0.121 0.000 0.992 41 E CA 1.237 57.676 56.400 0.066 0.000 0.804 41 E CB -0.504 29.242 29.700 0.077 0.000 0.741 41 E HN 0.427 nan 8.360 nan 0.000 0.458 42 F N 0.647 120.605 119.950 0.014 0.000 2.102 42 F HA -0.212 4.315 4.527 0.000 0.000 0.298 42 F C 2.032 177.894 175.800 0.103 0.000 1.105 42 F CA 0.992 59.040 58.000 0.080 0.000 1.239 42 F CB -0.480 38.519 39.000 -0.000 0.000 0.991 42 F HN -0.143 nan 8.300 nan 0.000 0.474 43 V N 0.979 120.919 119.914 0.043 0.000 2.287 43 V HA -0.353 3.767 4.120 0.000 0.000 0.248 43 V C 2.564 178.640 176.094 -0.029 0.000 1.053 43 V CA 2.191 64.484 62.300 -0.012 0.000 1.027 43 V CB -0.728 31.125 31.823 0.050 0.000 0.646 43 V HN 0.365 nan 8.190 nan 0.000 0.447 44 I N 0.323 120.894 120.570 0.001 0.000 2.151 44 I HA -0.292 3.879 4.170 0.000 0.000 0.243 44 I C 2.433 178.557 176.117 0.013 0.000 1.080 44 I CA 2.292 63.603 61.300 0.019 0.000 1.339 44 I CB -0.547 37.467 38.000 0.023 0.000 1.039 44 I HN 0.425 nan 8.210 nan 0.000 0.409 45 D N 0.744 121.126 120.400 -0.030 0.000 2.097 45 D HA -0.147 4.493 4.640 0.000 0.000 0.195 45 D C 2.158 178.385 176.300 -0.121 0.000 0.989 45 D CA 1.220 55.191 54.000 -0.049 0.000 0.827 45 D CB 0.004 40.796 40.800 -0.014 0.000 0.966 45 D HN 0.071 nan 8.370 nan 0.000 0.456 46 V N 0.509 120.264 119.914 -0.265 0.000 2.287 46 V HA -0.247 3.873 4.120 0.000 0.000 0.248 46 V C 2.746 178.872 176.094 0.052 0.000 1.053 46 V CA 1.455 63.618 62.300 -0.228 0.000 1.027 46 V CB -0.559 31.065 31.823 -0.333 0.000 0.646 46 V HN 0.303 nan 8.190 nan 0.000 0.447 47 L N -0.595 120.721 121.223 0.155 0.000 2.079 47 L HA -0.257 4.083 4.340 0.000 0.000 0.210 47 L C 2.725 179.802 176.870 0.345 0.000 1.081 47 L CA 1.721 56.807 54.840 0.409 0.000 0.752 47 L CB -0.530 41.731 42.059 0.337 0.000 0.896 47 L HN 0.421 nan 8.230 nan 0.000 0.433 48 Q N -0.496 119.404 119.800 0.167 0.000 2.049 48 Q HA -0.216 4.124 4.340 0.000 0.000 0.198 48 Q C 2.210 178.199 176.000 -0.018 0.000 0.971 48 Q CA 1.219 57.085 55.803 0.105 0.000 0.833 48 Q CB -0.044 28.729 28.738 0.058 0.000 0.896 48 Q HN 0.388 nan 8.270 nan 0.000 0.434 49 K N 0.261 120.594 120.400 -0.112 0.000 2.025 49 K HA -0.091 4.230 4.320 0.000 0.000 0.207 49 K C 1.376 177.660 176.600 -0.527 0.000 1.049 49 K CA 1.165 57.249 56.287 -0.339 0.000 0.933 49 K CB 0.081 32.278 32.500 -0.506 0.000 0.714 49 K HN 0.048 nan 8.250 nan 0.000 0.438 50 F N -1.183 118.504 119.950 -0.438 0.000 2.765 50 F HA 0.148 4.675 4.527 0.000 0.000 0.302 50 F C 0.563 175.852 175.800 -0.852 0.000 1.111 50 F CA 0.101 57.690 58.000 -0.685 0.000 1.359 50 F CB 0.534 38.964 39.000 -0.950 0.000 1.097 50 F HN -0.040 nan 8.300 nan 0.000 0.577 51 F N -1.347 118.596 119.950 -0.011 0.000 2.838 51 F HA 0.214 4.741 4.527 0.000 0.000 0.329 51 F C 0.962 176.524 175.800 -0.397 0.000 1.116 51 F CA -0.784 57.112 58.000 -0.172 0.000 1.155 51 F CB -0.391 38.504 39.000 -0.176 0.000 1.106 51 F HN -0.256 nan 8.300 nan 0.000 0.538 52 S N 0.424 116.067 115.700 -0.096 0.000 3.682 52 S HA -0.244 4.226 4.470 0.000 0.000 0.354 52 S C -0.618 173.942 174.600 -0.067 0.000 1.034 52 S CA 0.316 58.461 58.200 -0.092 0.000 1.084 52 S CB -2.205 60.942 63.200 -0.087 0.000 0.903 52 S HN 0.302 nan 8.310 nan 0.000 0.470 53 Y N 2.149 122.501 120.300 0.087 0.000 2.387 53 Y HA 0.457 5.008 4.550 0.000 0.000 0.330 53 Y C 0.774 176.696 175.900 0.037 0.000 1.133 53 Y CA -1.922 56.216 58.100 0.063 0.000 1.152 53 Y CB 0.695 39.201 38.460 0.077 0.000 1.215 53 Y HN 0.359 nan 8.280 nan 0.000 0.466 54 D N 0.196 120.726 120.400 0.217 0.000 2.354 54 D HA 0.091 4.732 4.640 0.000 0.000 0.247 54 D C 0.947 177.299 176.300 0.087 0.000 1.138 54 D CA -0.339 53.729 54.000 0.112 0.000 0.958 54 D CB 1.362 42.208 40.800 0.078 0.000 1.144 54 D HN 0.323 nan 8.370 nan 0.000 0.458 55 V N 0.447 120.394 119.914 0.055 0.000 2.380 55 V HA -0.277 3.843 4.120 0.000 0.000 0.251 55 V C 2.509 178.612 176.094 0.015 0.000 1.063 55 V CA 2.030 64.352 62.300 0.036 0.000 1.055 55 V CB -1.069 30.771 31.823 0.028 0.000 0.657 55 V HN 0.677 nan 8.190 nan 0.000 0.455 56 E N 0.439 120.646 120.200 0.011 0.000 2.021 56 E HA -0.314 4.036 4.350 0.000 0.000 0.200 56 E C 2.491 179.070 176.600 -0.035 0.000 1.015 56 E CA 2.145 58.541 56.400 -0.006 0.000 0.824 56 E CB -0.109 29.590 29.700 -0.002 0.000 0.762 56 E HN 0.466 nan 8.360 nan 0.000 0.454 57 R N -0.108 120.357 120.500 -0.058 0.000 2.075 57 R HA -0.095 4.245 4.340 0.000 0.000 0.232 57 R C 2.233 178.389 176.300 -0.240 0.000 1.126 57 R CA 1.341 57.342 56.100 -0.165 0.000 0.963 57 R CB -0.325 29.843 30.300 -0.219 0.000 0.858 57 R HN 0.218 nan 8.270 nan 0.000 0.435 58 A N -0.436 122.296 122.820 -0.146 0.000 1.892 58 A HA -0.204 4.116 4.320 0.000 0.000 0.218 58 A C 2.146 179.695 177.584 -0.058 0.000 1.188 58 A CA 2.263 54.252 52.037 -0.080 0.000 0.631 58 A CB -1.082 17.955 19.000 0.062 0.000 0.822 58 A HN 0.439 nan 8.150 nan 0.000 0.447 59 T N -0.014 114.520 114.554 -0.034 0.000 2.746 59 T HA -0.164 4.186 4.350 0.000 0.000 0.267 59 T C 2.057 176.743 174.700 -0.023 0.000 1.039 59 T CA 1.663 63.752 62.100 -0.018 0.000 1.142 59 T CB -0.274 68.591 68.868 -0.005 0.000 0.866 59 T HN 0.641 nan 8.240 nan 0.000 0.444 60 Q N 0.322 120.095 119.800 -0.045 0.000 1.975 60 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 60 Q C 2.344 178.320 176.000 -0.039 0.000 0.990 60 Q CA 1.144 56.925 55.803 -0.036 0.000 0.845 60 Q CB -0.478 28.221 28.738 -0.065 0.000 0.913 60 Q HN 0.252 nan 8.270 nan 0.000 0.420 61 L N 0.801 121.959 121.223 -0.108 0.000 2.089 61 L HA -0.242 4.098 4.340 0.000 0.000 0.213 61 L C 2.297 179.146 176.870 -0.035 0.000 1.079 61 L CA 1.707 56.482 54.840 -0.109 0.000 0.758 61 L CB -0.649 41.276 42.059 -0.223 0.000 0.891 61 L HN 0.416 nan 8.230 nan 0.000 0.433 62 M N -1.377 118.210 119.600 -0.022 0.000 2.086 62 M HA -0.213 4.267 4.480 0.000 0.000 0.261 62 M C 2.269 178.584 176.300 0.025 0.000 1.067 62 M CA 1.893 57.196 55.300 0.004 0.000 1.116 62 M CB -0.648 31.949 32.600 -0.006 0.000 1.348 62 M HN 0.290 nan 8.290 nan 0.000 0.407 63 L N 0.290 121.542 121.223 0.049 0.000 2.187 63 L HA -0.187 4.153 4.340 0.000 0.000 0.213 63 L C 2.644 179.631 176.870 0.195 0.000 1.100 63 L CA 1.002 55.931 54.840 0.148 0.000 0.765 63 L CB -0.937 41.252 42.059 0.217 0.000 0.904 63 L HN 0.386 nan 8.230 nan 0.000 0.437 64 A N -0.237 122.644 122.820 0.102 0.000 1.832 64 A HA -0.128 4.192 4.320 0.000 0.000 0.214 64 A C 2.295 179.918 177.584 0.065 0.000 1.204 64 A CA 1.456 53.545 52.037 0.087 0.000 0.606 64 A CB -0.924 18.093 19.000 0.029 0.000 0.849 64 A HN 0.080 nan 8.150 nan 0.000 0.445 65 V N 0.116 120.052 119.914 0.036 0.000 2.226 65 V HA -0.414 3.706 4.120 0.000 0.000 0.254 65 V C 2.536 178.627 176.094 -0.005 0.000 1.065 65 V CA 2.967 65.281 62.300 0.024 0.000 1.039 65 V CB -1.164 30.681 31.823 0.035 0.000 0.653 65 V HN 0.850 nan 8.190 nan 0.000 0.450 66 H N -1.384 117.607 119.070 -0.132 0.000 2.352 66 H HA -0.185 4.371 4.556 0.000 0.000 0.299 66 H C 1.939 177.083 175.328 -0.306 0.000 1.097 66 H CA 2.513 58.384 56.048 -0.295 0.000 1.311 66 H CB -0.145 29.293 29.762 -0.540 0.000 1.377 66 H HN 0.588 nan 8.280 nan 0.000 0.504 67 Y N -0.693 119.573 120.300 -0.056 0.000 2.441 67 Y HA 0.045 4.595 4.550 0.000 0.000 0.288 67 Y C 2.538 178.397 175.900 -0.068 0.000 1.118 67 Y CA 0.253 58.297 58.100 -0.093 0.000 1.215 67 Y CB 0.017 38.476 38.460 -0.003 0.000 1.118 67 Y HN 0.167 nan 8.280 nan 0.000 0.547 68 Q N -0.578 119.286 119.800 0.107 0.000 2.016 68 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 68 Q C 1.873 177.882 176.000 0.015 0.000 0.978 68 Q CA 1.815 57.650 55.803 0.052 0.000 0.833 68 Q CB -0.404 28.357 28.738 0.039 0.000 0.895 68 Q HN 0.642 nan 8.270 nan 0.000 0.427 69 G N 0.639 109.435 108.800 -0.007 0.000 2.797 69 G HA2 -0.161 3.800 3.960 0.000 0.000 0.195 69 G HA3 -0.161 3.800 3.960 0.000 0.000 0.195 69 G C 0.138 175.036 174.900 -0.004 0.000 1.026 69 G CA 0.157 45.244 45.100 -0.022 0.000 0.759 69 G HN 0.365 nan 8.290 nan 0.000 0.475 70 K N -0.847 119.558 120.400 0.008 0.000 2.507 70 K HA 0.885 5.205 4.320 0.000 0.000 0.284 70 K C -1.079 175.529 176.600 0.014 0.000 1.038 70 K CA -0.467 55.830 56.287 0.016 0.000 0.903 70 K CB 1.762 34.273 32.500 0.019 0.000 1.531 70 K HN 1.563 nan 8.250 nan 0.000 0.430 71 A N 0.863 123.690 122.820 0.011 0.000 2.577 71 A HA 0.482 4.802 4.320 0.000 0.000 0.297 71 A C -1.370 176.205 177.584 -0.014 0.000 1.060 71 A CA -0.900 51.136 52.037 -0.003 0.000 0.697 71 A CB 0.963 19.958 19.000 -0.007 0.000 1.281 71 A HN 0.636 nan 8.150 nan 0.000 0.402 72 I N 2.354 122.910 120.570 -0.023 0.000 2.322 72 I HA 0.086 4.256 4.170 0.000 0.000 0.292 72 I C 0.763 176.835 176.117 -0.076 0.000 1.060 72 I CA -0.367 60.914 61.300 -0.032 0.000 1.309 72 I CB 0.966 38.954 38.000 -0.020 0.000 1.415 72 I HN 0.766 nan 8.210 nan 0.000 0.492 73 C N 4.706 123.909 119.300 -0.162 0.000 2.468 73 C HA 0.255 4.715 4.460 0.000 0.000 0.277 73 C C 1.263 176.057 174.990 -0.327 0.000 1.400 73 C CA 0.372 59.169 59.018 -0.369 0.000 1.770 73 C CB -1.085 26.041 27.740 -1.024 0.000 1.905 73 C HN 0.981 nan 8.230 nan 0.000 0.519 74 G N -1.419 107.285 108.800 -0.160 0.000 2.349 74 G HA2 0.480 4.440 3.960 0.000 0.000 0.294 74 G HA3 0.480 4.440 3.960 0.000 0.000 0.294 74 G C -2.086 172.711 174.900 -0.171 0.000 1.380 74 G CA -0.175 44.806 45.100 -0.199 0.000 0.811 74 G HN -0.075 nan 8.290 nan 0.000 0.519 75 V N 0.628 120.191 119.914 -0.585 0.000 2.612 75 V HA 0.786 4.906 4.120 0.000 0.000 0.301 75 V C -1.107 174.725 176.094 -0.437 0.000 1.059 75 V CA -0.526 61.622 62.300 -0.254 0.000 0.886 75 V CB 1.024 32.761 31.823 -0.144 0.000 1.007 75 V HN 0.689 nan 8.190 nan 0.000 0.426 76 F N 0.531 120.536 119.950 0.092 0.000 2.790 76 F HA 0.685 5.212 4.527 0.000 0.000 0.337 76 F C 0.668 176.541 175.800 0.121 0.000 1.163 76 F CA -1.189 56.867 58.000 0.092 0.000 0.997 76 F CB 0.864 39.920 39.000 0.093 0.000 1.437 76 F HN 0.461 nan 8.300 nan 0.000 0.512 77 T N -0.921 113.827 114.554 0.323 0.000 2.930 77 T HA 0.415 4.766 4.350 0.000 0.000 0.306 77 T C 1.065 175.906 174.700 0.235 0.000 1.045 77 T CA -0.085 62.151 62.100 0.227 0.000 1.134 77 T CB 1.136 70.096 68.868 0.152 0.000 0.961 77 T HN 0.861 nan 8.240 nan 0.000 0.545 78 A N 1.680 124.668 122.820 0.279 0.000 1.903 78 A HA -0.186 4.135 4.320 0.000 0.000 0.219 78 A C 2.290 179.856 177.584 -0.031 0.000 1.191 78 A CA 2.066 54.167 52.037 0.107 0.000 0.638 78 A CB -1.211 17.842 19.000 0.088 0.000 0.823 78 A HN 1.047 nan 8.150 nan 0.000 0.451 79 E N -0.556 119.655 120.200 0.017 0.000 2.114 79 E HA -0.194 4.157 4.350 0.000 0.000 0.199 79 E C 1.957 178.540 176.600 -0.027 0.000 1.008 79 E CA 1.802 58.196 56.400 -0.010 0.000 0.810 79 E CB -0.147 29.562 29.700 0.016 0.000 0.739 79 E HN 0.385 nan 8.360 nan 0.000 0.456 80 V N 0.625 120.538 119.914 -0.001 0.000 2.273 80 V HA -0.179 3.941 4.120 0.000 0.000 0.242 80 V C 2.419 178.414 176.094 -0.164 0.000 1.035 80 V CA 1.551 63.817 62.300 -0.057 0.000 1.013 80 V CB -0.664 31.162 31.823 0.005 0.000 0.652 80 V HN 0.429 nan 8.190 nan 0.000 0.452 81 A N -0.221 122.511 122.820 -0.147 0.000 1.940 81 A HA -0.375 3.945 4.320 0.000 0.000 0.221 81 A C 2.227 179.717 177.584 -0.157 0.000 1.190 81 A CA 2.571 54.498 52.037 -0.184 0.000 0.647 81 A CB -0.739 18.286 19.000 0.042 0.000 0.821 81 A HN 0.704 nan 8.150 nan 0.000 0.457 82 E N -1.039 119.067 120.200 -0.156 0.000 2.085 82 E HA -0.203 4.147 4.350 0.000 0.000 0.194 82 E C 1.926 178.459 176.600 -0.111 0.000 0.994 82 E CA 1.783 58.097 56.400 -0.144 0.000 0.801 82 E CB -0.236 29.377 29.700 -0.146 0.000 0.743 82 E HN 0.577 nan 8.360 nan 0.000 0.453 83 T N 0.778 115.264 114.554 -0.113 0.000 2.812 83 T HA -0.077 4.273 4.350 0.000 0.000 0.264 83 T C 1.754 176.386 174.700 -0.113 0.000 1.042 83 T CA 1.154 63.197 62.100 -0.096 0.000 1.140 83 T CB -0.055 68.762 68.868 -0.084 0.000 0.870 83 T HN 0.152 nan 8.240 nan 0.000 0.445 84 K N 0.655 120.950 120.400 -0.175 0.000 2.026 84 K HA -0.037 4.283 4.320 0.000 0.000 0.208 84 K C 2.351 178.868 176.600 -0.139 0.000 1.048 84 K CA 0.944 57.120 56.287 -0.186 0.000 0.929 84 K CB -0.608 31.711 32.500 -0.302 0.000 0.713 84 K HN 0.135 nan 8.250 nan 0.000 0.439 85 V N 1.644 121.500 119.914 -0.097 0.000 2.324 85 V HA -0.316 3.804 4.120 0.000 0.000 0.250 85 V C 2.413 178.459 176.094 -0.080 0.000 1.060 85 V CA 2.147 64.411 62.300 -0.060 0.000 1.042 85 V CB -0.731 31.071 31.823 -0.036 0.000 0.650 85 V HN 0.386 nan 8.190 nan 0.000 0.450 86 A N -0.425 122.350 122.820 -0.075 0.000 1.877 86 A HA -0.225 4.095 4.320 0.000 0.000 0.216 86 A C 2.232 179.778 177.584 -0.064 0.000 1.186 86 A CA 2.230 54.233 52.037 -0.057 0.000 0.620 86 A CB -0.448 18.526 19.000 -0.043 0.000 0.822 86 A HN 0.509 nan 8.150 nan 0.000 0.443 87 M N -0.711 118.849 119.600 -0.067 0.000 2.065 87 M HA -0.151 4.329 4.480 0.000 0.000 0.259 87 M C 2.150 178.293 176.300 -0.261 0.000 1.069 87 M CA 1.673 56.955 55.300 -0.030 0.000 1.110 87 M CB -0.888 31.781 32.600 0.115 0.000 1.328 87 M HN 0.208 nan 8.290 nan 0.000 0.405 88 V N 1.355 120.937 119.914 -0.553 0.000 2.282 88 V HA -0.300 3.820 4.120 0.000 0.000 0.249 88 V C 2.218 178.123 176.094 -0.314 0.000 1.057 88 V CA 1.995 63.790 62.300 -0.842 0.000 1.032 88 V CB -0.927 30.533 31.823 -0.605 0.000 0.645 88 V HN 0.494 nan 8.190 nan 0.000 0.447 89 N N -0.239 118.375 118.700 -0.144 0.000 2.205 89 N HA -0.203 4.537 4.740 0.000 0.000 0.186 89 N C 1.862 177.384 175.510 0.020 0.000 1.015 89 N CA 1.595 54.628 53.050 -0.028 0.000 0.862 89 N CB -0.228 38.248 38.487 -0.018 0.000 0.986 89 N HN 0.555 nan 8.380 nan 0.000 0.429 90 K N -0.022 120.388 120.400 0.017 0.000 1.984 90 K HA -0.165 4.155 4.320 0.000 0.000 0.209 90 K C 2.091 178.761 176.600 0.116 0.000 1.046 90 K CA 0.875 57.194 56.287 0.053 0.000 0.934 90 K CB -0.395 32.141 32.500 0.060 0.000 0.717 90 K HN 0.028 nan 8.250 nan 0.000 0.438 91 Y N 1.174 121.489 120.300 0.025 0.000 2.096 91 Y HA -0.377 4.173 4.550 0.000 0.000 0.278 91 Y C 1.990 178.018 175.900 0.213 0.000 1.192 91 Y CA 2.088 60.271 58.100 0.138 0.000 1.143 91 Y CB -0.567 37.978 38.460 0.143 0.000 0.963 91 Y HN 0.270 nan 8.280 nan 0.000 0.505 92 A N 0.171 123.240 122.820 0.416 0.000 1.851 92 A HA -0.292 4.029 4.320 0.000 0.000 0.216 92 A C 2.241 179.874 177.584 0.082 0.000 1.195 92 A CA 2.253 54.536 52.037 0.409 0.000 0.622 92 A CB -0.935 18.255 19.000 0.317 0.000 0.831 92 A HN 0.512 nan 8.150 nan 0.000 0.444 93 R N 0.175 120.701 120.500 0.044 0.000 2.103 93 R HA -0.170 4.171 4.340 0.000 0.000 0.242 93 R C 2.000 178.243 176.300 -0.095 0.000 1.142 93 R CA 2.232 58.314 56.100 -0.031 0.000 0.960 93 R CB -0.498 29.796 30.300 -0.010 0.000 0.858 93 R HN 0.717 nan 8.270 nan 0.000 0.439 94 E N -0.417 119.731 120.200 -0.088 0.000 2.106 94 E HA -0.099 4.251 4.350 0.000 0.000 0.192 94 E C 0.782 177.241 176.600 -0.235 0.000 0.984 94 E CA 0.899 57.216 56.400 -0.138 0.000 0.806 94 E CB -0.071 29.555 29.700 -0.123 0.000 0.750 94 E HN 0.416 nan 8.360 nan 0.000 0.458 95 N N 1.159 119.663 118.700 -0.327 0.000 2.322 95 N HA -0.017 4.724 4.740 0.000 0.000 0.216 95 N C -0.725 174.291 175.510 -0.824 0.000 1.144 95 N CA 0.215 52.969 53.050 -0.492 0.000 0.830 95 N CB 0.466 38.681 38.487 -0.454 0.000 1.034 95 N HN 0.171 nan 8.380 nan 0.000 0.484 96 E N 0.553 120.422 120.200 -0.552 0.000 2.476 96 E HA -0.199 4.152 4.350 0.000 0.000 0.251 96 E C -0.734 175.535 176.600 -0.552 0.000 1.130 96 E CA 0.802 56.904 56.400 -0.497 0.000 0.736 96 E CB -1.187 28.282 29.700 -0.385 0.000 1.298 96 E HN 0.513 nan 8.360 nan 0.000 0.400 97 H N -1.072 117.860 119.070 -0.230 0.000 2.747 97 H HA 0.210 4.766 4.556 0.000 0.000 0.371 97 H C -1.772 173.526 175.328 -0.050 0.000 1.161 97 H CA -2.211 53.735 56.048 -0.170 0.000 1.167 97 H CB 1.373 30.949 29.762 -0.310 0.000 1.732 97 H HN -0.114 nan 8.280 nan 0.000 0.544 98 P HA -0.024 nan 4.420 nan 0.000 0.249 98 P C 0.470 177.850 177.300 0.133 0.000 1.241 98 P CA -0.218 62.942 63.100 0.100 0.000 0.781 98 P CB 0.188 31.934 31.700 0.076 0.000 1.088 99 L N 1.413 122.757 121.223 0.202 0.000 2.780 99 L HA -0.044 4.297 4.340 0.000 0.000 0.275 99 L C -0.003 176.957 176.870 0.149 0.000 1.153 99 L CA 0.234 55.201 54.840 0.213 0.000 0.993 99 L CB -0.831 41.442 42.059 0.356 0.000 1.319 99 L HN -0.111 nan 8.230 nan 0.000 0.479 100 L N 6.996 128.284 121.223 0.108 0.000 2.290 100 L HA 0.310 4.650 4.340 0.000 0.000 0.284 100 L C -0.360 176.551 176.870 0.070 0.000 1.078 100 L CA 0.138 55.024 54.840 0.077 0.000 0.815 100 L CB 0.803 42.899 42.059 0.061 0.000 1.162 100 L HN 0.842 nan 8.230 nan 0.000 0.435 101 C N 5.219 124.551 119.300 0.054 0.000 2.351 101 C HA 0.917 5.377 4.460 0.000 0.000 0.326 101 C C 0.399 175.418 174.990 0.048 0.000 1.272 101 C CA 0.286 59.338 59.018 0.058 0.000 1.650 101 C CB 0.334 28.096 27.740 0.036 0.000 2.257 101 C HN 1.038 nan 8.230 nan 0.000 0.505 102 T N 3.537 118.128 114.554 0.062 0.000 2.804 102 T HA 0.846 5.196 4.350 0.000 0.000 0.290 102 T C -0.985 173.763 174.700 0.079 0.000 1.099 102 T CA -0.717 61.417 62.100 0.057 0.000 1.011 102 T CB 1.444 70.345 68.868 0.056 0.000 1.291 102 T HN 1.090 nan 8.240 nan 0.000 0.523 103 L N -2.067 119.209 121.223 0.087 0.000 2.393 103 L HA 0.970 5.310 4.340 0.000 0.000 0.260 103 L C -0.668 176.330 176.870 0.214 0.000 1.002 103 L CA -1.134 53.797 54.840 0.151 0.000 0.818 103 L CB 1.256 43.382 42.059 0.112 0.000 1.369 103 L HN 1.048 nan 8.230 nan 0.000 0.412 104 E N 0.085 120.467 120.200 0.303 0.000 2.408 104 E HA 0.487 4.837 4.350 0.000 0.000 0.275 104 E C -1.333 175.341 176.600 0.124 0.000 0.935 104 E CA -0.957 55.583 56.400 0.234 0.000 0.775 104 E CB 2.184 31.945 29.700 0.103 0.000 1.277 104 E HN 0.665 nan 8.360 nan 0.000 0.455 105 K N 1.261 121.564 120.400 -0.162 0.000 2.350 105 K HA 0.348 4.668 4.320 0.000 0.000 0.279 105 K C 0.002 176.425 176.600 -0.295 0.000 1.027 105 K CA -0.124 55.792 56.287 -0.618 0.000 0.969 105 K CB 1.029 33.279 32.500 -0.416 0.000 0.954 105 K HN 0.556 nan 8.250 nan 0.000 0.474 106 A N 0.000 122.643 122.820 -0.296 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 106 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486