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 1hwt_1_G DATA FIRST_RESID 59 DATA SEQUENCE RIPLSCTICR KRKVKCDKLR PHCQQCTKTG VAHLCHYMEQ TWAEEAEKEL DATA SEQUENCE LKDNELKKLR ERVKSLEKTL 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 59 R HA 0.000 nan 4.340 nan 0.000 0.000 59 R C 0.000 176.334 176.300 0.056 0.000 0.000 59 R CA 0.000 56.124 56.100 0.041 0.000 0.000 59 R CB 0.000 30.318 30.300 0.030 0.000 0.000 60 I N 2.440 123.043 120.570 0.054 0.000 2.418 60 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 60 I C -2.010 174.147 176.117 0.067 0.000 1.008 60 I CA -2.051 59.291 61.300 0.070 0.000 1.104 60 I CB 1.900 39.940 38.000 0.068 0.000 1.264 60 I HN 0.220 nan 8.210 nan 0.000 0.438 61 P HA 0.109 nan 4.420 nan 0.000 0.262 61 P C 0.525 177.881 177.300 0.094 0.000 1.182 61 P CA -0.034 63.109 63.100 0.072 0.000 0.761 61 P CB 0.636 32.378 31.700 0.070 0.000 0.795 62 L N 0.314 121.587 121.223 0.083 0.000 2.418 62 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 62 L C 0.759 177.742 176.870 0.188 0.000 1.125 62 L CA 0.600 55.499 54.840 0.097 0.000 0.835 62 L CB -0.206 41.879 42.059 0.044 0.000 0.953 62 L HN 0.290 nan 8.230 nan 0.000 0.454 63 S N 0.283 116.074 115.700 0.152 0.000 2.554 63 S HA 0.206 4.675 4.470 -0.000 0.000 0.278 63 S C 0.231 174.880 174.600 0.082 0.000 1.242 63 S CA -1.070 57.222 58.200 0.153 0.000 1.051 63 S CB 1.172 64.409 63.200 0.063 0.000 0.986 63 S HN 0.385 nan 8.310 nan 0.000 0.502 64 C N 2.701 121.947 119.300 -0.089 0.000 2.665 64 C HA 0.169 4.629 4.460 -0.000 0.000 0.416 64 C C 2.229 177.035 174.990 -0.305 0.000 1.305 64 C CA 0.119 58.833 59.018 -0.507 0.000 1.903 64 C CB -0.958 26.310 27.740 -0.786 0.000 2.704 64 C HN 1.005 nan 8.230 nan 0.000 0.629 65 T N 1.655 115.970 114.554 -0.397 0.000 2.737 65 T HA -0.198 4.151 4.350 -0.000 0.000 0.269 65 T C 1.553 176.138 174.700 -0.192 0.000 1.040 65 T CA 1.852 63.789 62.100 -0.272 0.000 1.142 65 T CB -0.406 68.242 68.868 -0.366 0.000 0.861 65 T HN 0.699 nan 8.240 nan 0.000 0.456 66 I N 1.138 121.570 120.570 -0.230 0.000 2.202 66 I HA -0.077 4.093 4.170 -0.000 0.000 0.242 66 I C 2.936 178.994 176.117 -0.099 0.000 1.091 66 I CA 0.320 61.533 61.300 -0.145 0.000 1.368 66 I CB -1.597 36.313 38.000 -0.151 0.000 1.058 66 I HN 0.391 nan 8.210 nan 0.000 0.410 67 C N 0.302 119.540 119.300 -0.104 0.000 2.422 67 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 67 C C 3.000 177.965 174.990 -0.042 0.000 1.305 67 C CA 0.566 59.549 59.018 -0.058 0.000 1.757 67 C CB -1.020 26.694 27.740 -0.043 0.000 1.962 67 C HN 0.423 nan 8.230 nan 0.000 0.499 68 R N 1.054 121.524 120.500 -0.051 0.000 2.070 68 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 68 R C 2.242 178.528 176.300 -0.024 0.000 1.138 68 R CA 1.634 57.717 56.100 -0.029 0.000 0.936 68 R CB -0.207 30.077 30.300 -0.027 0.000 0.839 68 R HN 0.450 nan 8.270 nan 0.000 0.429 69 K N -0.424 119.957 120.400 -0.031 0.000 2.147 69 K HA -0.069 4.250 4.320 -0.000 0.000 0.205 69 K C 2.080 178.669 176.600 -0.019 0.000 1.049 69 K CA 1.147 57.421 56.287 -0.020 0.000 0.936 69 K CB 0.067 32.554 32.500 -0.021 0.000 0.722 69 K HN 0.091 nan 8.250 nan 0.000 0.446 70 R N 0.475 120.960 120.500 -0.026 0.000 2.193 70 R HA 0.002 4.341 4.340 -0.000 0.000 0.213 70 R C 0.265 176.557 176.300 -0.014 0.000 1.055 70 R CA 0.565 56.653 56.100 -0.020 0.000 0.995 70 R CB 0.045 30.331 30.300 -0.024 0.000 0.893 70 R HN 0.070 nan 8.270 nan 0.000 0.459 71 K N -0.180 120.212 120.400 -0.014 0.000 3.167 71 K HA -0.118 4.202 4.320 -0.000 0.000 0.272 71 K C -0.454 176.142 176.600 -0.007 0.000 1.137 71 K CA 0.633 56.914 56.287 -0.009 0.000 0.800 71 K CB -1.541 30.955 32.500 -0.008 0.000 1.253 71 K HN 0.200 nan 8.250 nan 0.000 0.497 72 V N -2.688 117.222 119.914 -0.007 0.000 3.103 72 V HA 0.598 4.718 4.120 -0.000 0.000 0.318 72 V C 0.107 176.202 176.094 0.001 0.000 1.114 72 V CA -1.147 61.151 62.300 -0.003 0.000 1.020 72 V CB 1.953 33.773 31.823 -0.004 0.000 1.085 72 V HN 0.168 nan 8.190 nan 0.000 0.446 73 K N 1.347 121.751 120.400 0.007 0.000 2.339 73 K HA 0.394 4.714 4.320 -0.000 0.000 0.286 73 K C -0.617 175.995 176.600 0.021 0.000 1.050 73 K CA 0.082 56.377 56.287 0.013 0.000 0.956 73 K CB 0.351 32.859 32.500 0.013 0.000 0.990 73 K HN 0.987 nan 8.250 nan 0.000 0.475 74 C N 5.918 125.237 119.300 0.032 0.000 2.330 74 C HA 0.291 4.751 4.460 -0.000 0.000 0.344 74 C C 0.872 175.902 174.990 0.067 0.000 1.273 74 C CA -0.579 58.471 59.018 0.054 0.000 1.879 74 C CB -0.192 27.593 27.740 0.075 0.000 2.376 74 C HN 1.055 nan 8.230 nan 0.000 0.534 75 D N 2.547 122.990 120.400 0.072 0.000 2.349 75 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 75 D C 0.614 176.959 176.300 0.074 0.000 1.029 75 D CA 0.059 54.095 54.000 0.061 0.000 0.879 75 D CB -0.125 40.706 40.800 0.052 0.000 0.906 75 D HN 0.751 nan 8.370 nan 0.000 0.528 76 K N -0.059 120.422 120.400 0.135 0.000 2.960 76 K HA -0.180 4.140 4.320 -0.000 0.000 0.259 76 K C -0.135 176.473 176.600 0.014 0.000 1.025 76 K CA 0.384 56.745 56.287 0.123 0.000 0.756 76 K CB -1.609 30.900 32.500 0.015 0.000 1.221 76 K HN 0.394 nan 8.250 nan 0.000 0.483 77 L N 1.078 122.361 121.223 0.101 0.000 2.371 77 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 77 L C 0.988 177.905 176.870 0.078 0.000 1.124 77 L CA -0.659 54.210 54.840 0.048 0.000 0.816 77 L CB 0.678 42.773 42.059 0.060 0.000 1.129 77 L HN 0.064 nan 8.230 nan 0.000 0.448 78 R N 2.504 122.997 120.500 -0.012 0.000 2.720 78 R HA 0.359 4.699 4.340 -0.000 0.000 0.272 78 R C -1.470 174.806 176.300 -0.039 0.000 0.991 78 R CA -1.639 54.451 56.100 -0.018 0.000 1.010 78 R CB 0.778 31.019 30.300 -0.098 0.000 1.141 78 R HN 0.446 nan 8.270 nan 0.000 0.494 79 P HA -0.014 nan 4.420 nan 0.000 0.222 79 P C -0.338 176.795 177.300 -0.278 0.000 1.153 79 P CA 1.228 64.161 63.100 -0.279 0.000 0.798 79 P CB 0.435 31.833 31.700 -0.503 0.000 0.796 80 H N -0.444 118.725 119.070 0.164 0.000 2.637 80 H HA 0.243 4.799 4.556 -0.000 0.000 0.363 80 H C 0.334 175.743 175.328 0.134 0.000 1.131 80 H CA -1.251 54.882 56.048 0.142 0.000 1.183 80 H CB 1.257 31.062 29.762 0.071 0.000 1.637 80 H HN 0.135 nan 8.280 nan 0.000 0.531 81 C N 1.658 121.108 119.300 0.250 0.000 2.656 81 C HA 0.123 4.583 4.460 -0.000 0.000 0.391 81 C C 1.863 176.922 174.990 0.114 0.000 1.300 81 C CA -0.610 58.514 59.018 0.176 0.000 2.302 81 C CB 0.781 28.614 27.740 0.155 0.000 2.655 81 C HN 0.731 nan 8.230 nan 0.000 0.656 82 Q N 0.451 120.302 119.800 0.085 0.000 2.291 82 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 82 Q C 2.184 178.209 176.000 0.042 0.000 0.970 82 Q CA 1.612 57.451 55.803 0.061 0.000 0.876 82 Q CB -0.278 28.489 28.738 0.048 0.000 0.935 82 Q HN 0.910 nan 8.270 nan 0.000 0.455 83 Q N -0.747 119.074 119.800 0.034 0.000 2.046 83 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 83 Q C 2.227 178.230 176.000 0.005 0.000 0.975 83 Q CA 1.559 57.371 55.803 0.015 0.000 0.836 83 Q CB -0.198 28.544 28.738 0.007 0.000 0.896 83 Q HN 0.355 nan 8.270 nan 0.000 0.428 84 C N -0.642 118.657 119.300 -0.002 0.000 2.446 84 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 84 C C 2.651 177.641 174.990 -0.000 0.000 1.275 84 C CA 1.240 60.244 59.018 -0.023 0.000 1.727 84 C CB -1.038 26.668 27.740 -0.057 0.000 2.010 84 C HN 0.597 nan 8.230 nan 0.000 0.486 85 T N 0.711 115.281 114.554 0.028 0.000 2.635 85 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 85 T C 1.819 176.537 174.700 0.030 0.000 1.040 85 T CA 1.682 63.806 62.100 0.040 0.000 1.156 85 T CB -0.253 68.654 68.868 0.064 0.000 0.863 85 T HN 0.506 nan 8.240 nan 0.000 0.430 86 K N 0.667 121.083 120.400 0.026 0.000 2.209 86 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 86 K C 2.251 178.860 176.600 0.015 0.000 1.048 86 K CA 1.435 57.734 56.287 0.020 0.000 0.940 86 K CB -0.111 32.400 32.500 0.018 0.000 0.729 86 K HN 0.507 nan 8.250 nan 0.000 0.451 87 T N -3.428 111.133 114.554 0.012 0.000 3.107 87 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 87 T C 1.257 175.967 174.700 0.018 0.000 1.096 87 T CA 0.208 62.314 62.100 0.010 0.000 1.012 87 T CB 0.459 69.328 68.868 0.001 0.000 0.977 87 T HN 0.261 nan 8.240 nan 0.000 0.527 88 G N 1.357 110.172 108.800 0.025 0.000 2.136 88 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 88 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 88 G C 0.527 175.480 174.900 0.087 0.000 0.989 88 G CA 0.185 45.309 45.100 0.041 0.000 0.682 88 G HN 1.364 nan 8.290 nan 0.000 0.522 89 V N -3.258 116.689 119.914 0.055 0.000 3.043 89 V HA 0.764 4.884 4.120 -0.000 0.000 0.357 89 V C 2.003 178.040 176.094 -0.095 0.000 1.372 89 V CA 0.737 63.056 62.300 0.031 0.000 1.214 89 V CB -0.074 31.710 31.823 -0.064 0.000 1.224 89 V HN 1.203 nan 8.190 nan 0.000 0.507 90 A N 1.795 124.590 122.820 -0.041 0.000 1.986 90 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 90 A C 2.074 179.352 177.584 -0.510 0.000 1.171 90 A CA 2.282 54.173 52.037 -0.244 0.000 0.640 90 A CB -0.959 17.954 19.000 -0.145 0.000 0.811 90 A HN 0.989 nan 8.150 nan 0.000 0.451 91 H N -0.926 117.953 119.070 -0.318 0.000 2.561 91 H HA 0.117 4.673 4.556 -0.000 0.000 0.278 91 H C 1.188 176.425 175.328 -0.152 0.000 1.014 91 H CA 1.172 57.075 56.048 -0.242 0.000 1.211 91 H CB -0.467 29.229 29.762 -0.111 0.000 1.365 91 H HN 0.489 nan 8.280 nan 0.000 0.594 92 L N 0.387 121.227 121.223 -0.637 0.000 2.766 92 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 92 L C 0.482 177.254 176.870 -0.163 0.000 1.136 92 L CA -0.356 54.241 54.840 -0.405 0.000 0.933 92 L CB 0.678 42.443 42.059 -0.491 0.000 1.241 92 L HN 0.167 nan 8.230 nan 0.000 0.522 93 C N 2.024 121.204 119.300 -0.201 0.000 2.373 93 C HA 0.486 4.945 4.460 -0.000 0.000 0.354 93 C C 0.178 175.191 174.990 0.039 0.000 1.249 93 C CA -0.196 58.741 59.018 -0.136 0.000 1.784 93 C CB -1.389 26.294 27.740 -0.094 0.000 2.408 93 C HN 0.604 nan 8.230 nan 0.000 0.542 94 H N 2.419 121.367 119.070 -0.204 0.000 3.012 94 H HA 0.640 5.196 4.556 -0.000 0.000 0.367 94 H C -1.953 173.192 175.328 -0.304 0.000 1.211 94 H CA -0.786 55.180 56.048 -0.136 0.000 1.139 94 H CB 0.508 30.257 29.762 -0.021 0.000 1.838 94 H HN 0.547 nan 8.280 nan 0.000 0.550 95 Y N 1.317 121.682 120.300 0.108 0.000 2.420 95 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 95 Y C 0.510 176.478 175.900 0.114 0.000 1.094 95 Y CA -1.309 56.817 58.100 0.043 0.000 1.126 95 Y CB 1.686 40.167 38.460 0.034 0.000 1.217 95 Y HN 0.437 nan 8.280 nan 0.000 0.462 96 M N 1.788 121.524 119.600 0.226 0.000 2.238 96 M HA 0.111 4.591 4.480 -0.000 0.000 0.347 96 M C 0.123 176.508 176.300 0.142 0.000 1.173 96 M CA 0.583 55.987 55.300 0.172 0.000 1.147 96 M CB 0.652 33.331 32.600 0.132 0.000 1.547 96 M HN 0.831 nan 8.290 nan 0.000 0.455 97 E N 0.541 120.803 120.200 0.104 0.000 2.539 97 E HA 0.074 4.424 4.350 -0.000 0.000 0.215 97 E C -0.366 176.264 176.600 0.051 0.000 0.965 97 E CA 0.172 56.615 56.400 0.070 0.000 1.019 97 E CB 0.931 30.666 29.700 0.057 0.000 1.059 97 E HN 0.676 nan 8.360 nan 0.000 0.496 98 Q N -0.559 119.273 119.800 0.053 0.000 2.693 98 Q HA 0.326 4.666 4.340 -0.000 0.000 0.306 98 Q C -0.388 175.650 176.000 0.063 0.000 0.969 98 Q CA -1.014 54.815 55.803 0.044 0.000 0.757 98 Q CB 0.802 29.552 28.738 0.020 0.000 1.494 98 Q HN -0.031 nan 8.270 nan 0.000 0.459 99 T N -2.851 111.744 114.554 0.069 0.000 2.802 99 T HA 0.008 4.358 4.350 -0.000 0.000 0.305 99 T C 0.250 175.038 174.700 0.146 0.000 1.053 99 T CA -0.279 61.891 62.100 0.118 0.000 1.058 99 T CB 0.520 69.459 68.868 0.118 0.000 0.988 99 T HN 0.792 nan 8.240 nan 0.000 0.539 100 W N 1.461 122.774 121.300 0.022 0.000 2.363 100 W HA 0.026 4.686 4.660 -0.000 0.000 0.296 100 W C 2.299 178.829 176.519 0.018 0.000 1.212 100 W CA 1.357 58.715 57.345 0.022 0.000 1.260 100 W CB -0.591 28.879 29.460 0.017 0.000 1.131 100 W HN 0.895 nan 8.180 nan 0.000 0.530 101 A N 0.559 123.620 122.820 0.401 0.000 1.877 101 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 101 A C 1.788 179.332 177.584 -0.068 0.000 1.186 101 A CA 1.954 54.114 52.037 0.206 0.000 0.620 101 A CB -0.939 18.227 19.000 0.277 0.000 0.822 101 A HN 0.484 nan 8.150 nan 0.000 0.443 102 E N -0.665 119.523 120.200 -0.019 0.000 2.110 102 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 102 E C 2.045 178.574 176.600 -0.118 0.000 0.988 102 E CA 1.391 57.761 56.400 -0.049 0.000 0.804 102 E CB -0.115 29.579 29.700 -0.010 0.000 0.745 102 E HN 0.777 nan 8.360 nan 0.000 0.458 103 E N 0.468 120.565 120.200 -0.172 0.000 2.028 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 103 E C 2.049 178.458 176.600 -0.319 0.000 0.988 103 E CA 0.989 57.262 56.400 -0.211 0.000 0.799 103 E CB -0.077 29.504 29.700 -0.197 0.000 0.755 103 E HN 0.240 nan 8.360 nan 0.000 0.447 104 A N 0.925 123.399 122.820 -0.576 0.000 1.917 104 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 104 A C 2.085 179.479 177.584 -0.317 0.000 1.182 104 A CA 2.096 53.766 52.037 -0.611 0.000 0.633 104 A CB -0.684 17.636 19.000 -1.133 0.000 0.819 104 A HN 0.292 nan 8.150 nan 0.000 0.448 105 E N 0.104 120.158 120.200 -0.243 0.000 2.150 105 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 105 E C 1.954 178.490 176.600 -0.105 0.000 0.985 105 E CA 1.784 58.106 56.400 -0.130 0.000 0.814 105 E CB -0.232 29.418 29.700 -0.084 0.000 0.752 105 E HN 0.635 nan 8.360 nan 0.000 0.466 106 K N 0.014 120.345 120.400 -0.116 0.000 2.057 106 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 106 K C 1.683 178.231 176.600 -0.086 0.000 1.050 106 K CA 1.408 57.643 56.287 -0.087 0.000 0.935 106 K CB 0.022 32.472 32.500 -0.083 0.000 0.715 106 K HN 0.015 nan 8.250 nan 0.000 0.439 107 E N 0.824 120.957 120.200 -0.112 0.000 2.347 107 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 107 E C 1.932 178.485 176.600 -0.078 0.000 1.008 107 E CA 0.510 56.852 56.400 -0.096 0.000 0.852 107 E CB 0.043 29.674 29.700 -0.115 0.000 0.783 107 E HN 0.393 nan 8.360 nan 0.000 0.505 108 L N 0.013 121.187 121.223 -0.082 0.000 2.109 108 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 108 L C 2.305 179.149 176.870 -0.043 0.000 1.086 108 L CA 0.604 55.410 54.840 -0.058 0.000 0.760 108 L CB -0.169 41.856 42.059 -0.057 0.000 0.910 108 L HN 0.133 nan 8.230 nan 0.000 0.437 109 L N -0.701 120.496 121.223 -0.045 0.000 2.156 109 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 109 L C 2.458 179.309 176.870 -0.032 0.000 1.095 109 L CA 1.011 55.831 54.840 -0.034 0.000 0.770 109 L CB -0.377 41.662 42.059 -0.033 0.000 0.914 109 L HN 0.155 nan 8.230 nan 0.000 0.439 110 K N 0.252 120.628 120.400 -0.039 0.000 2.026 110 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 110 K C 1.708 178.290 176.600 -0.029 0.000 1.048 110 K CA 1.476 57.742 56.287 -0.035 0.000 0.929 110 K CB -0.123 32.351 32.500 -0.043 0.000 0.713 110 K HN 0.136 nan 8.250 nan 0.000 0.439 111 D N 0.066 120.448 120.400 -0.031 0.000 2.116 111 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 111 D C 1.631 177.920 176.300 -0.018 0.000 0.998 111 D CA 1.279 55.264 54.000 -0.024 0.000 0.836 111 D CB -0.350 40.436 40.800 -0.024 0.000 0.951 111 D HN 0.133 nan 8.370 nan 0.000 0.449 112 N N -0.187 118.501 118.700 -0.018 0.000 2.142 112 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 112 N C 1.429 176.931 175.510 -0.013 0.000 1.023 112 N CA 0.831 53.872 53.050 -0.014 0.000 0.852 112 N CB 0.094 38.572 38.487 -0.014 0.000 0.998 112 N HN -0.032 nan 8.380 nan 0.000 0.424 113 E N 0.354 120.544 120.200 -0.016 0.000 2.106 113 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 113 E C 1.924 178.516 176.600 -0.013 0.000 0.984 113 E CA 0.316 56.708 56.400 -0.014 0.000 0.806 113 E CB -0.373 29.318 29.700 -0.016 0.000 0.750 113 E HN 0.372 nan 8.360 nan 0.000 0.458 114 L N 0.766 121.980 121.223 -0.014 0.000 1.994 114 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 114 L C 2.456 179.320 176.870 -0.010 0.000 1.071 114 L CA 1.658 56.490 54.840 -0.013 0.000 0.745 114 L CB -0.242 41.809 42.059 -0.014 0.000 0.892 114 L HN 0.106 nan 8.230 nan 0.000 0.431 115 K N 0.174 120.569 120.400 -0.010 0.000 2.032 115 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 115 K C 2.029 178.625 176.600 -0.007 0.000 1.048 115 K CA 1.777 58.060 56.287 -0.007 0.000 0.927 115 K CB -0.100 32.395 32.500 -0.007 0.000 0.712 115 K HN 0.277 nan 8.250 nan 0.000 0.441 116 K N 0.575 120.970 120.400 -0.007 0.000 2.147 116 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 116 K C 2.254 178.851 176.600 -0.006 0.000 1.049 116 K CA 1.202 57.485 56.287 -0.006 0.000 0.936 116 K CB -0.116 32.379 32.500 -0.007 0.000 0.722 116 K HN 0.227 nan 8.250 nan 0.000 0.446 117 L N 0.489 121.708 121.223 -0.007 0.000 2.023 117 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 117 L C 2.745 179.612 176.870 -0.006 0.000 1.073 117 L CA 1.044 55.880 54.840 -0.006 0.000 0.745 117 L CB -0.313 41.742 42.059 -0.008 0.000 0.900 117 L HN 0.150 nan 8.230 nan 0.000 0.435 118 R N 0.187 120.683 120.500 -0.006 0.000 2.127 118 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 118 R C 2.036 178.334 176.300 -0.004 0.000 1.134 118 R CA 1.589 57.686 56.100 -0.005 0.000 0.975 118 R CB -0.026 30.271 30.300 -0.005 0.000 0.865 118 R HN 0.447 nan 8.270 nan 0.000 0.447 119 E N -0.709 119.488 120.200 -0.004 0.000 2.107 119 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 119 E C 1.992 178.590 176.600 -0.003 0.000 0.982 119 E CA 0.806 57.204 56.400 -0.003 0.000 0.809 119 E CB 0.052 29.750 29.700 -0.003 0.000 0.756 119 E HN 0.104 nan 8.360 nan 0.000 0.459 120 R N 0.504 121.002 120.500 -0.004 0.000 2.115 120 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 120 R C 1.947 178.245 176.300 -0.003 0.000 1.100 120 R CA 0.843 56.941 56.100 -0.004 0.000 0.980 120 R CB -0.345 29.953 30.300 -0.004 0.000 0.875 120 R HN -0.013 nan 8.270 nan 0.000 0.445 121 V N 1.141 121.053 119.914 -0.003 0.000 2.427 121 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 121 V C 2.198 178.290 176.094 -0.003 0.000 1.051 121 V CA 1.622 63.920 62.300 -0.003 0.000 1.048 121 V CB -0.401 31.420 31.823 -0.003 0.000 0.666 121 V HN 0.250 nan 8.190 nan 0.000 0.456 122 K N 0.193 120.591 120.400 -0.003 0.000 2.026 122 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 122 K C 2.561 179.160 176.600 -0.002 0.000 1.048 122 K CA 1.785 58.071 56.287 -0.002 0.000 0.929 122 K CB -0.681 31.818 32.500 -0.002 0.000 0.713 122 K HN 0.517 nan 8.250 nan 0.000 0.439 123 S N 0.860 116.558 115.700 -0.002 0.000 2.383 123 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 123 S C 2.040 176.638 174.600 -0.002 0.000 1.026 123 S CA 0.651 58.850 58.200 -0.002 0.000 0.981 123 S CB -0.074 63.125 63.200 -0.002 0.000 0.818 123 S HN 0.245 nan 8.310 nan 0.000 0.472 124 L N 0.415 121.636 121.223 -0.002 0.000 2.217 124 L HA 0.048 4.387 4.340 -0.000 0.000 0.211 124 L C 2.668 179.537 176.870 -0.002 0.000 1.107 124 L CA 1.087 55.925 54.840 -0.002 0.000 0.783 124 L CB -0.293 41.764 42.059 -0.002 0.000 0.919 124 L HN 0.456 nan 8.230 nan 0.000 0.442 125 E N -0.129 120.070 120.200 -0.002 0.000 2.022 125 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 125 E C 1.294 177.893 176.600 -0.002 0.000 0.973 125 E CA 0.430 56.829 56.400 -0.002 0.000 0.816 125 E CB 0.210 29.909 29.700 -0.002 0.000 0.781 125 E HN 0.107 nan 8.360 nan 0.000 0.456 126 K N 0.898 121.297 120.400 -0.002 0.000 2.687 126 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 126 K C 0.891 177.491 176.600 -0.001 0.000 1.018 126 K CA 0.577 56.863 56.287 -0.001 0.000 1.035 126 K CB -0.395 32.105 32.500 -0.001 0.000 0.834 126 K HN 0.050 nan 8.250 nan 0.000 0.496 127 T N 0.280 114.833 114.554 -0.001 0.000 3.308 127 T HA 0.386 4.736 4.350 -0.000 0.000 0.270 127 T C -0.433 174.266 174.700 -0.001 0.000 0.992 127 T CA -0.503 61.596 62.100 -0.001 0.000 0.931 127 T CB -0.650 68.217 68.868 -0.001 0.000 1.142 127 T HN 0.202 nan 8.240 nan 0.000 0.525 128 L N 0.000 121.222 121.223 -0.001 0.000 2.949 128 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 128 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 128 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502