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 1n13_1_H DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.075 0.000 1.063 54 I CA 0.000 61.349 61.300 0.081 0.000 1.566 54 I CB 0.000 38.049 38.000 0.082 0.000 1.214 55 M N 7.815 127.470 119.600 0.092 0.000 2.084 55 M HA 0.457 4.937 4.480 0.001 0.000 0.351 55 M C -2.384 173.957 176.300 0.069 0.000 1.240 55 M CA -1.035 54.306 55.300 0.069 0.000 1.083 55 M CB 1.210 33.854 32.600 0.075 0.000 1.593 55 M HN 0.153 nan 8.290 nan 0.000 0.463 56 P HA 0.156 nan 4.420 nan 0.000 0.267 56 P C -2.595 174.720 177.300 0.026 0.000 1.200 56 P CA -0.543 62.575 63.100 0.029 0.000 0.772 56 P CB -0.301 31.400 31.700 0.001 0.000 0.855 57 P HA -0.055 nan 4.420 nan 0.000 0.265 57 P C 0.154 177.452 177.300 -0.002 0.000 1.187 57 P CA 0.754 63.855 63.100 0.000 0.000 0.766 57 P CB 0.014 31.701 31.700 -0.021 0.000 0.820 58 E N -1.208 118.990 120.200 -0.002 0.000 3.799 58 E HA -0.276 4.074 4.350 0.001 0.000 0.320 58 E C 0.332 176.933 176.600 0.001 0.000 0.760 58 E CA 0.686 57.085 56.400 -0.002 0.000 1.153 58 E CB -1.600 28.096 29.700 -0.007 0.000 1.589 58 E HN 0.630 nan 8.360 nan 0.000 0.448 59 A N 1.267 124.089 122.820 0.003 0.000 2.386 59 A HA 0.349 4.670 4.320 0.001 0.000 0.246 59 A C 0.232 177.821 177.584 0.009 0.000 1.089 59 A CA 0.368 52.403 52.037 -0.003 0.000 0.790 59 A CB 0.585 19.580 19.000 -0.007 0.000 1.042 59 A HN 0.244 nan 8.150 nan 0.000 0.497 60 E N 0.528 120.734 120.200 0.009 0.000 2.266 60 E HA 0.520 4.871 4.350 0.001 0.000 0.268 60 E C -1.312 175.301 176.600 0.021 0.000 0.879 60 E CA -0.640 55.769 56.400 0.016 0.000 0.762 60 E CB 1.213 30.923 29.700 0.017 0.000 1.199 60 E HN 0.574 nan 8.360 nan 0.000 0.422 61 I N 4.640 125.223 120.570 0.022 0.000 2.396 61 I HA 0.176 4.346 4.170 0.001 0.000 0.289 61 I C 0.035 176.168 176.117 0.026 0.000 1.056 61 I CA -0.354 60.961 61.300 0.023 0.000 1.365 61 I CB 0.625 38.635 38.000 0.018 0.000 1.407 61 I HN 0.293 nan 8.210 nan 0.000 0.509 62 V N 4.446 124.379 119.914 0.033 0.000 3.102 62 V HA 0.687 4.808 4.120 0.001 0.000 0.312 62 V C -2.671 173.445 176.094 0.037 0.000 1.135 62 V CA -2.248 60.074 62.300 0.036 0.000 1.022 62 V CB 1.242 33.094 31.823 0.047 0.000 1.056 62 V HN 0.451 nan 8.190 nan 0.000 0.436 63 P HA 0.311 nan 4.420 nan 0.000 0.270 63 P C -0.533 176.788 177.300 0.035 0.000 1.223 63 P CA -0.369 62.749 63.100 0.029 0.000 0.785 63 P CB 0.273 31.989 31.700 0.026 0.000 0.923 64 L N 4.301 125.539 121.223 0.025 0.000 2.628 64 L HA 0.120 4.461 4.340 0.001 0.000 0.274 64 L C -1.972 174.909 176.870 0.018 0.000 1.209 64 L CA -0.709 54.141 54.840 0.016 0.000 0.930 64 L CB -0.874 41.184 42.059 -0.001 0.000 1.183 64 L HN 0.350 nan 8.230 nan 0.000 0.492 65 P HA 0.123 nan 4.420 nan 0.000 0.274 65 P C -1.361 175.941 177.300 0.002 0.000 1.256 65 P CA -0.616 62.519 63.100 0.057 0.000 0.795 65 P CB 0.360 32.154 31.700 0.158 0.000 1.038 66 K N 1.598 122.014 120.400 0.026 0.000 2.278 66 K HA 0.192 4.512 4.320 0.001 0.000 0.289 66 K C -0.641 175.941 176.600 -0.029 0.000 1.080 66 K CA -0.117 56.169 56.287 -0.002 0.000 0.934 66 K CB -0.734 31.780 32.500 0.022 0.000 1.093 66 K HN 0.366 nan 8.250 nan 0.000 0.459 67 L N 6.411 127.559 121.223 -0.125 0.000 2.305 67 L HA 0.325 4.666 4.340 0.001 0.000 0.281 67 L C -1.833 174.958 176.870 -0.133 0.000 1.085 67 L CA -2.285 52.413 54.840 -0.238 0.000 0.813 67 L CB 0.801 42.609 42.059 -0.418 0.000 1.157 67 L HN 0.528 nan 8.230 nan 0.000 0.436 68 P HA 0.171 nan 4.420 nan 0.000 0.271 68 P C -0.347 176.918 177.300 -0.059 0.000 1.216 68 P CA -0.177 62.911 63.100 -0.021 0.000 0.771 68 P CB 0.511 32.242 31.700 0.052 0.000 0.864 69 M N 1.946 121.519 119.600 -0.044 0.000 2.251 69 M HA 0.150 4.631 4.480 0.001 0.000 0.343 69 M C 1.486 177.763 176.300 -0.038 0.000 1.245 69 M CA 1.280 56.549 55.300 -0.052 0.000 1.061 69 M CB -0.368 32.209 32.600 -0.040 0.000 1.723 69 M HN 0.823 nan 8.290 nan 0.000 0.449 70 G N 1.502 110.273 108.800 -0.049 0.000 2.199 70 G HA2 -0.201 3.759 3.960 0.001 0.000 0.254 70 G HA3 -0.201 3.759 3.960 0.001 0.000 0.254 70 G C 0.268 175.162 174.900 -0.011 0.000 0.982 70 G CA -0.019 45.065 45.100 -0.026 0.000 0.632 70 G HN 1.093 nan 8.290 nan 0.000 0.529 71 A N 0.305 123.103 122.820 -0.036 0.000 2.531 71 A HA 0.527 4.847 4.320 0.001 0.000 0.236 71 A C 0.793 178.389 177.584 0.021 0.000 1.062 71 A CA 0.459 52.496 52.037 -0.000 0.000 0.760 71 A CB 0.136 19.025 19.000 -0.185 0.000 0.995 71 A HN 0.985 nan 8.150 nan 0.000 0.501 72 L N 3.379 124.694 121.223 0.155 0.000 2.302 72 L HA 0.248 4.589 4.340 0.001 0.000 0.285 72 L C -0.709 176.330 176.870 0.282 0.000 1.090 72 L CA -0.455 54.486 54.840 0.169 0.000 0.866 72 L CB 0.302 42.463 42.059 0.169 0.000 1.244 72 L HN 0.402 nan 8.230 nan 0.000 0.435 73 V N 4.433 124.440 119.914 0.156 0.000 2.350 73 V HA 0.269 4.389 4.120 0.001 0.000 0.276 73 V C -2.001 174.220 176.094 0.212 0.000 1.028 73 V CA -1.774 60.645 62.300 0.198 0.000 0.860 73 V CB 1.124 32.916 31.823 -0.053 0.000 0.990 73 V HN 0.534 nan 8.190 nan 0.000 0.453 74 P HA 0.267 nan 4.420 nan 0.000 0.265 74 P C -0.399 177.006 177.300 0.175 0.000 1.222 74 P CA 0.396 63.612 63.100 0.194 0.000 0.767 74 P CB 0.327 32.134 31.700 0.178 0.000 0.801 75 T N 2.131 116.796 114.554 0.184 0.000 2.921 75 T HA 0.626 4.977 4.350 0.001 0.000 0.297 75 T C -0.633 174.195 174.700 0.212 0.000 1.013 75 T CA -0.527 61.702 62.100 0.215 0.000 0.990 75 T CB 1.727 70.771 68.868 0.294 0.000 1.023 75 T HN 0.242 nan 8.240 nan 0.000 0.447 76 A N 3.264 126.168 122.820 0.141 0.000 2.290 76 A HA 0.845 5.165 4.320 0.001 0.000 0.310 76 A C -0.936 176.716 177.584 0.113 0.000 1.202 76 A CA -0.554 51.513 52.037 0.051 0.000 0.837 76 A CB 0.040 19.055 19.000 0.025 0.000 1.139 76 A HN 0.921 nan 8.150 nan 0.000 0.509 77 Y N -0.455 119.845 120.300 0.000 0.000 2.609 77 Y HA 0.774 5.324 4.550 0.001 0.000 0.336 77 Y C -0.156 175.735 175.900 -0.015 0.000 1.129 77 Y CA -0.941 57.107 58.100 -0.087 0.000 1.040 77 Y CB 0.807 39.209 38.460 -0.097 0.000 1.310 77 Y HN 0.903 nan 8.280 nan 0.000 0.460 78 G N 0.890 109.782 108.800 0.153 0.000 2.591 78 G HA2 0.621 4.581 3.960 0.001 0.000 0.306 78 G HA3 0.621 4.581 3.960 0.001 0.000 0.306 78 G C -2.237 172.818 174.900 0.259 0.000 1.334 78 G CA -0.985 44.195 45.100 0.133 0.000 0.981 78 G HN 1.194 nan 8.290 nan 0.000 0.491 79 Y N -0.182 120.200 120.300 0.137 0.000 2.609 79 Y HA 0.814 5.365 4.550 0.001 0.000 0.336 79 Y C -1.563 174.377 175.900 0.067 0.000 1.129 79 Y CA -1.689 56.508 58.100 0.161 0.000 1.040 79 Y CB 1.897 40.552 38.460 0.325 0.000 1.310 79 Y HN 0.675 nan 8.280 nan 0.000 0.460 80 I N 3.394 123.996 120.570 0.054 0.000 2.692 80 I HA 0.623 4.793 4.170 0.001 0.000 0.293 80 I C -1.951 174.217 176.117 0.084 0.000 1.200 80 I CA -0.988 60.277 61.300 -0.058 0.000 1.036 80 I CB 1.692 39.637 38.000 -0.092 0.000 1.258 80 I HN 0.758 nan 8.210 nan 0.000 0.421 81 I N 5.991 126.604 120.570 0.072 0.000 2.509 81 I HA 0.506 4.676 4.170 0.001 0.000 0.293 81 I C -0.501 175.642 176.117 0.043 0.000 1.020 81 I CA -0.505 60.844 61.300 0.082 0.000 1.088 81 I CB 2.098 40.172 38.000 0.125 0.000 1.267 81 I HN 0.512 nan 8.210 nan 0.000 0.430 82 S N 2.829 118.555 115.700 0.042 0.000 2.540 82 S HA 0.384 4.854 4.470 0.001 0.000 0.275 82 S C -0.830 173.796 174.600 0.042 0.000 1.123 82 S CA -0.684 57.539 58.200 0.038 0.000 0.907 82 S CB 1.444 64.669 63.200 0.042 0.000 1.081 82 S HN 0.736 nan 8.310 nan 0.000 0.476 83 D N 2.252 122.672 120.400 0.033 0.000 2.501 83 D HA 0.175 4.816 4.640 0.001 0.000 0.226 83 D C -0.172 176.144 176.300 0.028 0.000 1.198 83 D CA -0.102 53.917 54.000 0.031 0.000 0.830 83 D CB 0.068 40.881 40.800 0.023 0.000 1.014 83 D HN 0.222 nan 8.370 nan 0.000 0.496 84 V N 1.753 121.685 119.914 0.030 0.000 2.348 84 V HA 0.310 4.430 4.120 0.001 0.000 0.270 84 V C -2.172 173.938 176.094 0.027 0.000 1.037 84 V CA -1.629 60.685 62.300 0.024 0.000 0.872 84 V CB 1.051 32.886 31.823 0.020 0.000 1.002 84 V HN -0.041 nan 8.190 nan 0.000 0.464 85 P HA 0.179 nan 4.420 nan 0.000 0.265 85 P C 1.110 178.417 177.300 0.011 0.000 1.193 85 P CA 1.366 64.476 63.100 0.018 0.000 0.765 85 P CB 0.663 32.370 31.700 0.012 0.000 0.823 86 G N 1.662 110.465 108.800 0.005 0.000 2.245 86 G HA2 -0.310 3.650 3.960 0.001 0.000 0.264 86 G HA3 -0.310 3.650 3.960 0.001 0.000 0.264 86 G C 0.291 175.191 174.900 0.001 0.000 0.985 86 G CA 0.149 45.248 45.100 -0.003 0.000 0.625 86 G HN 0.633 nan 8.290 nan 0.000 0.536 87 E N 1.169 121.378 120.200 0.014 0.000 2.360 87 E HA 0.459 4.809 4.350 0.001 0.000 0.269 87 E C -0.179 176.438 176.600 0.027 0.000 1.022 87 E CA 0.167 56.579 56.400 0.021 0.000 0.887 87 E CB 0.346 30.062 29.700 0.027 0.000 0.990 87 E HN 0.133 nan 8.360 nan 0.000 0.426 88 T N 5.766 120.335 114.554 0.025 0.000 2.767 88 T HA 0.415 4.765 4.350 0.001 0.000 0.284 88 T C -0.069 174.661 174.700 0.049 0.000 0.973 88 T CA -0.523 61.596 62.100 0.033 0.000 0.996 88 T CB 0.108 68.988 68.868 0.021 0.000 0.927 88 T HN 0.431 nan 8.240 nan 0.000 0.456 89 I N -0.217 120.399 120.570 0.077 0.000 2.646 89 I HA 0.885 5.055 4.170 0.001 0.000 0.299 89 I C -0.489 175.676 176.117 0.080 0.000 1.036 89 I CA -0.775 60.566 61.300 0.067 0.000 1.074 89 I CB 2.400 40.441 38.000 0.068 0.000 1.258 89 I HN 0.394 nan 8.210 nan 0.000 0.430 90 S N 2.539 118.270 115.700 0.053 0.000 2.595 90 S HA 0.936 5.407 4.470 0.001 0.000 0.281 90 S C -0.849 173.772 174.600 0.035 0.000 1.117 90 S CA -0.698 57.542 58.200 0.066 0.000 0.873 90 S CB 2.035 65.287 63.200 0.087 0.000 1.108 90 S HN 1.025 nan 8.310 nan 0.000 0.477 91 A N 0.701 123.553 122.820 0.053 0.000 2.486 91 A HA 0.955 5.275 4.320 0.001 0.000 0.300 91 A C -0.971 176.641 177.584 0.047 0.000 1.048 91 A CA -0.585 51.469 52.037 0.028 0.000 0.696 91 A CB 1.457 20.474 19.000 0.029 0.000 1.278 91 A HN 1.288 nan 8.150 nan 0.000 0.405 92 A N 0.872 123.730 122.820 0.062 0.000 2.556 92 A HA 0.866 5.187 4.320 0.001 0.000 0.294 92 A C -1.463 176.138 177.584 0.029 0.000 1.091 92 A CA -0.369 51.701 52.037 0.056 0.000 0.704 92 A CB 1.233 20.292 19.000 0.098 0.000 1.300 92 A HN 1.784 nan 8.150 nan 0.000 0.406 93 I N 0.755 121.326 120.570 0.001 0.000 2.686 93 I HA 0.714 4.884 4.170 0.001 0.000 0.295 93 I C -0.198 175.913 176.117 -0.010 0.000 1.114 93 I CA 0.283 61.577 61.300 -0.011 0.000 1.038 93 I CB 2.378 40.354 38.000 -0.041 0.000 1.238 93 I HN 0.976 nan 8.210 nan 0.000 0.420 94 S N 5.699 121.392 115.700 -0.013 0.000 2.588 94 S HA 0.855 5.326 4.470 0.001 0.000 0.275 94 S C -1.498 173.084 174.600 -0.030 0.000 1.130 94 S CA -0.757 57.426 58.200 -0.027 0.000 0.855 94 S CB 1.842 65.017 63.200 -0.041 0.000 1.116 94 S HN 0.893 nan 8.310 nan 0.000 0.472 95 V N 1.043 120.930 119.914 -0.044 0.000 2.567 95 V HA 0.783 4.904 4.120 0.001 0.000 0.298 95 V C -0.333 175.702 176.094 -0.099 0.000 1.047 95 V CA -0.309 61.966 62.300 -0.042 0.000 0.880 95 V CB 1.042 32.860 31.823 -0.008 0.000 1.009 95 V HN 1.525 nan 8.190 nan 0.000 0.429 96 A N 7.974 130.685 122.820 -0.182 0.000 2.309 96 A HA 0.788 5.108 4.320 0.001 0.000 0.290 96 A C -0.342 177.079 177.584 -0.272 0.000 1.206 96 A CA -0.378 51.398 52.037 -0.434 0.000 0.850 96 A CB 0.205 18.616 19.000 -0.982 0.000 1.118 96 A HN 0.861 nan 8.150 nan 0.000 0.523 97 I N 5.210 125.689 120.570 -0.152 0.000 2.336 97 I HA 0.322 4.492 4.170 0.001 0.000 0.292 97 I C -1.991 174.244 176.117 0.196 0.000 0.991 97 I CA -2.216 59.122 61.300 0.063 0.000 1.227 97 I CB 2.179 40.198 38.000 0.032 0.000 1.366 97 I HN 0.498 nan 8.210 nan 0.000 0.466 98 P HA 0.089 nan 4.420 nan 0.000 0.277 98 P C -0.079 177.316 177.300 0.159 0.000 1.240 98 P CA -0.512 62.833 63.100 0.408 0.000 0.798 98 P CB 1.655 33.480 31.700 0.209 0.000 0.979 99 K N 1.167 121.644 120.400 0.128 0.000 2.062 99 K HA -0.108 4.213 4.320 0.001 0.000 0.205 99 K C 0.363 176.960 176.600 -0.005 0.000 1.051 99 K CA 1.015 57.334 56.287 0.053 0.000 0.941 99 K CB -0.245 32.287 32.500 0.052 0.000 0.719 99 K HN 0.432 nan 8.250 nan 0.000 0.440 100 D N 1.660 122.024 120.400 -0.060 0.000 2.344 100 D HA 0.005 4.645 4.640 0.001 0.000 0.253 100 D C 0.421 176.647 176.300 -0.124 0.000 1.255 100 D CA 0.070 53.997 54.000 -0.121 0.000 0.894 100 D CB 1.035 41.703 40.800 -0.220 0.000 1.067 100 D HN -0.070 nan 8.370 nan 0.000 0.492 101 K N 1.677 122.030 120.400 -0.079 0.000 2.515 101 K HA -0.070 4.250 4.320 0.001 0.000 0.196 101 K C 1.604 178.153 176.600 -0.085 0.000 1.038 101 K CA 0.346 56.597 56.287 -0.061 0.000 0.967 101 K CB -0.266 32.213 32.500 -0.035 0.000 0.780 101 K HN 0.439 nan 8.250 nan 0.000 0.483 102 S N -0.408 115.216 115.700 -0.126 0.000 2.527 102 S HA 0.085 4.556 4.470 0.001 0.000 0.222 102 S C 1.036 175.523 174.600 -0.190 0.000 0.985 102 S CA -0.240 57.881 58.200 -0.131 0.000 0.921 102 S CB -0.153 62.970 63.200 -0.128 0.000 0.772 102 S HN 0.074 nan 8.310 nan 0.000 0.529 103 L N 1.559 122.608 121.223 -0.290 0.000 2.431 103 L HA 0.499 4.839 4.340 0.001 0.000 0.260 103 L C 0.800 177.552 176.870 -0.198 0.000 1.098 103 L CA -1.309 53.252 54.840 -0.466 0.000 0.800 103 L CB 0.822 42.267 42.059 -1.023 0.000 1.210 103 L HN 0.409 nan 8.230 nan 0.000 0.465 104 C N -1.148 118.113 119.300 -0.064 0.000 2.325 104 C HA 0.843 5.303 4.460 0.001 0.000 0.370 104 C C 0.611 175.802 174.990 0.336 0.000 1.217 104 C CA -0.740 58.371 59.018 0.155 0.000 2.254 104 C CB 0.457 28.320 27.740 0.204 0.000 2.282 104 C HN 0.818 nan 8.230 nan 0.000 0.564 105 G N 0.076 109.046 108.800 0.283 0.000 2.451 105 G HA2 0.553 4.513 3.960 0.001 0.000 0.303 105 G HA3 0.553 4.513 3.960 0.001 0.000 0.303 105 G C -1.325 173.772 174.900 0.329 0.000 1.166 105 G CA -0.490 44.814 45.100 0.341 0.000 0.884 105 G HN 0.984 nan 8.290 nan 0.000 0.514 106 L N 1.529 122.956 121.223 0.340 0.000 2.305 106 L HA 0.610 4.951 4.340 0.001 0.000 0.284 106 L C -0.455 176.467 176.870 0.087 0.000 1.013 106 L CA -0.715 54.262 54.840 0.228 0.000 0.819 106 L CB 1.234 43.486 42.059 0.322 0.000 1.227 106 L HN 0.398 nan 8.230 nan 0.000 0.417 107 I N 5.955 126.563 120.570 0.064 0.000 2.359 107 I HA 0.428 4.599 4.170 0.001 0.000 0.294 107 I C -0.202 175.925 176.117 0.017 0.000 0.987 107 I CA -0.299 61.019 61.300 0.030 0.000 1.225 107 I CB 1.349 39.368 38.000 0.032 0.000 1.366 107 I HN 0.485 nan 8.210 nan 0.000 0.466 108 M N 6.112 125.715 119.600 0.005 0.000 2.530 108 M HA 0.449 4.930 4.480 0.001 0.000 0.307 108 M C -0.628 175.680 176.300 0.015 0.000 1.161 108 M CA -0.598 54.707 55.300 0.008 0.000 0.903 108 M CB 2.395 34.995 32.600 0.001 0.000 1.711 108 M HN 0.560 nan 8.290 nan 0.000 0.451 109 E N 1.898 122.115 120.200 0.027 0.000 2.343 109 E HA 0.611 4.961 4.350 0.001 0.000 0.270 109 E C -2.102 174.563 176.600 0.108 0.000 0.895 109 E CA -0.640 55.783 56.400 0.038 0.000 0.767 109 E CB 3.216 32.913 29.700 -0.005 0.000 1.248 109 E HN 0.619 nan 8.360 nan 0.000 0.440 110 Y N 0.647 120.923 120.300 -0.040 0.000 2.544 110 Y HA 0.345 4.896 4.550 0.000 0.000 0.342 110 Y C -1.737 174.143 175.900 -0.033 0.000 1.062 110 Y CA -0.595 57.483 58.100 -0.037 0.000 1.023 110 Y CB 1.720 40.161 38.460 -0.032 0.000 1.308 110 Y HN 0.695 nan 8.280 nan 0.000 0.457 111 E N 3.502 123.152 120.200 -0.917 0.000 2.366 111 E HA 0.759 5.109 4.350 0.001 0.000 0.278 111 E C -1.372 174.729 176.600 -0.832 0.000 0.923 111 E CA -0.733 55.293 56.400 -0.624 0.000 0.761 111 E CB 2.067 31.570 29.700 -0.330 0.000 1.231 111 E HN 1.064 nan 8.360 nan 0.000 0.443 112 G N 1.044 109.600 108.800 -0.408 0.000 2.349 112 G HA2 0.292 4.253 3.960 0.001 0.000 0.294 112 G HA3 0.292 4.253 3.960 0.001 0.000 0.294 112 G C -1.472 173.392 174.900 -0.061 0.000 1.380 112 G CA -1.001 43.957 45.100 -0.237 0.000 0.811 112 G HN 0.295 nan 8.290 nan 0.000 0.519 113 K N 0.582 120.971 120.400 -0.017 0.000 2.222 113 K HA 0.472 4.792 4.320 0.001 0.000 0.243 113 K C -0.066 176.559 176.600 0.041 0.000 1.160 113 K CA -0.208 56.087 56.287 0.014 0.000 1.090 113 K CB -0.256 32.248 32.500 0.008 0.000 1.694 113 K HN 0.747 nan 8.250 nan 0.000 0.361 114 C N -1.948 117.387 119.300 0.059 0.000 3.316 114 C HA 0.603 5.064 4.460 0.001 0.000 0.360 114 C C 0.350 175.380 174.990 0.066 0.000 1.560 114 C CA -1.194 57.867 59.018 0.071 0.000 1.229 114 C CB 1.003 28.811 27.740 0.112 0.000 1.823 114 C HN 0.574 nan 8.230 nan 0.000 0.440 115 S N 0.406 116.140 115.700 0.057 0.000 2.645 115 S HA 0.280 4.750 4.470 0.001 0.000 0.266 115 S C 0.861 175.496 174.600 0.058 0.000 1.258 115 S CA 0.141 58.369 58.200 0.047 0.000 0.990 115 S CB 0.852 64.070 63.200 0.030 0.000 0.967 115 S HN 1.109 nan 8.310 nan 0.000 0.556 116 K N 0.965 121.394 120.400 0.049 0.000 2.063 116 K HA -0.174 4.147 4.320 0.001 0.000 0.208 116 K C 2.161 178.784 176.600 0.038 0.000 1.048 116 K CA 1.596 57.913 56.287 0.050 0.000 0.928 116 K CB -0.324 32.200 32.500 0.040 0.000 0.713 116 K HN 0.730 nan 8.250 nan 0.000 0.442 117 K N 0.425 120.840 120.400 0.025 0.000 2.026 117 K HA -0.169 4.152 4.320 0.001 0.000 0.208 117 K C 1.872 178.474 176.600 0.003 0.000 1.048 117 K CA 1.617 57.911 56.287 0.010 0.000 0.929 117 K CB 0.054 32.558 32.500 0.006 0.000 0.713 117 K HN 0.119 nan 8.250 nan 0.000 0.439 118 E N 0.243 120.450 120.200 0.011 0.000 2.106 118 E HA -0.139 4.212 4.350 0.001 0.000 0.192 118 E C 1.918 178.505 176.600 -0.021 0.000 0.984 118 E CA 1.109 57.505 56.400 -0.005 0.000 0.806 118 E CB -0.190 29.519 29.700 0.015 0.000 0.750 118 E HN 0.443 nan 8.360 nan 0.000 0.458 119 A N 1.206 124.062 122.820 0.060 0.000 1.898 119 A HA -0.211 4.110 4.320 0.001 0.000 0.216 119 A C 2.136 179.734 177.584 0.023 0.000 1.181 119 A CA 1.719 53.839 52.037 0.138 0.000 0.620 119 A CB -0.441 18.707 19.000 0.246 0.000 0.819 119 A HN 0.275 nan 8.150 nan 0.000 0.442 120 E N -0.265 119.942 120.200 0.012 0.000 2.106 120 E HA -0.206 4.144 4.350 0.001 0.000 0.192 120 E C 2.060 178.626 176.600 -0.057 0.000 0.984 120 E CA 1.345 57.737 56.400 -0.012 0.000 0.806 120 E CB -0.108 29.591 29.700 -0.003 0.000 0.750 120 E HN 0.614 nan 8.360 nan 0.000 0.458 121 K N -0.280 120.078 120.400 -0.070 0.000 2.057 121 K HA -0.125 4.196 4.320 0.001 0.000 0.207 121 K C 2.031 178.547 176.600 -0.139 0.000 1.049 121 K CA 1.826 58.061 56.287 -0.087 0.000 0.931 121 K CB -0.059 32.396 32.500 -0.074 0.000 0.714 121 K HN 0.074 nan 8.250 nan 0.000 0.440 122 T N 0.542 114.957 114.554 -0.230 0.000 2.708 122 T HA -0.136 4.214 4.350 0.001 0.000 0.266 122 T C 1.744 176.265 174.700 -0.299 0.000 1.037 122 T CA 1.351 63.229 62.100 -0.370 0.000 1.146 122 T CB -0.233 68.151 68.868 -0.807 0.000 0.865 122 T HN 0.073 nan 8.240 nan 0.000 0.435 123 V N 1.367 121.144 119.914 -0.229 0.000 2.515 123 V HA -0.139 3.982 4.120 0.001 0.000 0.250 123 V C 2.531 178.579 176.094 -0.078 0.000 1.058 123 V CA 1.621 63.865 62.300 -0.093 0.000 1.064 123 V CB -0.421 31.407 31.823 0.009 0.000 0.675 123 V HN 0.378 nan 8.190 nan 0.000 0.461 124 R N -0.338 120.111 120.500 -0.085 0.000 2.075 124 R HA -0.178 4.162 4.340 0.001 0.000 0.232 124 R C 2.275 178.524 176.300 -0.085 0.000 1.126 124 R CA 1.694 57.747 56.100 -0.079 0.000 0.963 124 R CB -0.296 29.962 30.300 -0.069 0.000 0.858 124 R HN 0.540 nan 8.270 nan 0.000 0.435 125 E N 0.994 121.139 120.200 -0.091 0.000 2.077 125 E HA -0.157 4.193 4.350 0.001 0.000 0.193 125 E C 1.857 178.414 176.600 -0.070 0.000 0.989 125 E CA 1.463 57.815 56.400 -0.080 0.000 0.800 125 E CB -0.050 29.596 29.700 -0.090 0.000 0.746 125 E HN 0.197 nan 8.360 nan 0.000 0.452 126 M N -0.285 119.269 119.600 -0.077 0.000 2.159 126 M HA -0.133 4.348 4.480 0.001 0.000 0.263 126 M C 2.274 178.552 176.300 -0.038 0.000 1.063 126 M CA 1.672 56.942 55.300 -0.051 0.000 1.110 126 M CB -0.223 32.353 32.600 -0.040 0.000 1.374 126 M HN 0.253 nan 8.290 nan 0.000 0.411 127 A N 0.114 122.900 122.820 -0.057 0.000 1.898 127 A HA -0.180 4.141 4.320 0.001 0.000 0.216 127 A C 2.142 179.671 177.584 -0.093 0.000 1.181 127 A CA 1.767 53.758 52.037 -0.076 0.000 0.620 127 A CB -0.583 18.344 19.000 -0.121 0.000 0.819 127 A HN 0.437 nan 8.150 nan 0.000 0.442 128 K N -0.302 120.044 120.400 -0.090 0.000 2.097 128 K HA -0.061 4.259 4.320 0.001 0.000 0.206 128 K C 1.764 178.378 176.600 0.022 0.000 1.049 128 K CA 1.425 57.678 56.287 -0.056 0.000 0.933 128 K CB -0.293 32.176 32.500 -0.050 0.000 0.717 128 K HN 0.500 nan 8.250 nan 0.000 0.442 129 I N 0.518 121.089 120.570 0.002 0.000 2.286 129 I HA -0.196 3.975 4.170 0.001 0.000 0.248 129 I C 2.358 178.487 176.117 0.021 0.000 1.115 129 I CA 1.328 62.632 61.300 0.007 0.000 1.392 129 I CB -0.448 37.544 38.000 -0.014 0.000 1.065 129 I HN 0.366 nan 8.210 nan 0.000 0.418 130 G N 0.371 109.195 108.800 0.039 0.000 2.422 130 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 130 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 130 G C 1.475 176.422 174.900 0.079 0.000 1.146 130 G CA 0.436 45.562 45.100 0.042 0.000 0.769 130 G HN 0.201 nan 8.290 nan 0.000 0.547 131 F N 0.830 120.713 119.950 -0.112 0.000 2.259 131 F HA 0.110 4.638 4.527 0.001 0.000 0.298 131 F C 2.509 178.251 175.800 -0.097 0.000 1.088 131 F CA 0.901 58.843 58.000 -0.097 0.000 1.358 131 F CB -0.312 38.712 39.000 0.040 0.000 1.040 131 F HN 0.284 nan 8.300 nan 0.000 0.505 132 E N -0.105 120.160 120.200 0.108 0.000 2.110 132 E HA -0.224 4.127 4.350 0.001 0.000 0.193 132 E C 2.188 178.765 176.600 -0.038 0.000 0.988 132 E CA 1.197 57.620 56.400 0.038 0.000 0.804 132 E CB -0.092 29.628 29.700 0.033 0.000 0.745 132 E HN 0.338 nan 8.360 nan 0.000 0.458 133 M N -0.247 119.308 119.600 -0.075 0.000 2.229 133 M HA -0.102 4.378 4.480 0.001 0.000 0.264 133 M C 2.196 178.376 176.300 -0.199 0.000 1.063 133 M CA 1.357 56.588 55.300 -0.115 0.000 1.114 133 M CB 0.035 32.571 32.600 -0.108 0.000 1.387 133 M HN -0.012 nan 8.290 nan 0.000 0.420 134 R N -0.296 119.988 120.500 -0.361 0.000 2.210 134 R HA 0.122 4.462 4.340 0.001 0.000 0.203 134 R C 1.051 177.131 176.300 -0.366 0.000 1.010 134 R CA 0.635 56.365 56.100 -0.617 0.000 1.008 134 R CB 0.136 29.516 30.300 -1.532 0.000 0.923 134 R HN 0.530 nan 8.270 nan 0.000 0.469 135 G N 0.632 109.330 108.800 -0.170 0.000 2.182 135 G HA2 -0.188 3.772 3.960 0.001 0.000 0.248 135 G HA3 -0.188 3.772 3.960 0.001 0.000 0.248 135 G C -0.754 174.281 174.900 0.225 0.000 1.042 135 G CA -0.249 44.874 45.100 0.037 0.000 0.775 135 G HN 0.120 nan 8.290 nan 0.000 0.501 136 W N 0.672 121.883 121.300 -0.148 0.000 2.469 136 W HA 0.621 5.281 4.660 0.000 0.000 0.320 136 W C 0.618 177.131 176.519 -0.010 0.000 1.086 136 W CA -1.830 55.383 57.345 -0.220 0.000 1.211 136 W CB 0.634 29.687 29.460 -0.678 0.000 1.298 136 W HN 0.188 nan 8.180 nan 0.000 0.525 137 E N 1.670 122.005 120.200 0.225 0.000 2.373 137 E HA 0.164 4.514 4.350 0.001 0.000 0.267 137 E C -0.801 176.014 176.600 0.358 0.000 1.032 137 E CA -0.623 55.910 56.400 0.221 0.000 0.889 137 E CB 1.145 30.911 29.700 0.110 0.000 0.984 137 E HN 0.159 nan 8.360 nan 0.000 0.425 138 L N 3.269 124.674 121.223 0.304 0.000 2.289 138 L HA 0.116 4.456 4.340 0.001 0.000 0.285 138 L C 0.590 177.533 176.870 0.121 0.000 1.049 138 L CA 0.314 55.301 54.840 0.245 0.000 0.804 138 L CB 1.245 43.371 42.059 0.112 0.000 1.195 138 L HN 0.573 nan 8.230 nan 0.000 0.428 139 D N 3.713 124.171 120.400 0.096 0.000 2.232 139 D HA 0.049 4.689 4.640 0.001 0.000 0.220 139 D C 0.152 176.458 176.300 0.011 0.000 0.982 139 D CA 0.693 54.723 54.000 0.051 0.000 0.892 139 D CB 0.605 41.437 40.800 0.053 0.000 1.040 139 D HN 0.685 nan 8.370 nan 0.000 0.463 140 R N -1.108 119.379 120.500 -0.021 0.000 2.741 140 R HA 0.519 4.859 4.340 0.001 0.000 0.276 140 R C -1.483 174.761 176.300 -0.093 0.000 1.028 140 R CA -0.759 55.314 56.100 -0.046 0.000 0.865 140 R CB 0.417 30.703 30.300 -0.024 0.000 1.268 140 R HN -0.063 nan 8.270 nan 0.000 0.475 141 I N 1.107 121.624 120.570 -0.088 0.000 2.447 141 I HA 0.336 4.507 4.170 0.001 0.000 0.287 141 I C -0.495 175.584 176.117 -0.064 0.000 1.023 141 I CA -0.757 60.480 61.300 -0.105 0.000 1.083 141 I CB 2.192 40.119 38.000 -0.122 0.000 1.245 141 I HN 0.516 nan 8.210 nan 0.000 0.434 142 E N 4.942 125.110 120.200 -0.053 0.000 2.179 142 E HA 0.626 4.976 4.350 0.001 0.000 0.275 142 E C -0.853 175.729 176.600 -0.030 0.000 0.945 142 E CA -0.500 55.882 56.400 -0.031 0.000 0.792 142 E CB 2.284 31.973 29.700 -0.019 0.000 1.125 142 E HN 0.689 nan 8.360 nan 0.000 0.397 143 S N 1.994 117.681 115.700 -0.022 0.000 2.625 143 S HA 0.794 5.264 4.470 0.001 0.000 0.271 143 S C -0.740 173.854 174.600 -0.009 0.000 1.161 143 S CA -0.961 57.228 58.200 -0.018 0.000 0.820 143 S CB 1.151 64.336 63.200 -0.024 0.000 1.137 143 S HN 0.564 nan 8.310 nan 0.000 0.470 144 I N -2.449 118.118 120.570 -0.005 0.000 3.004 144 I HA 0.981 5.151 4.170 0.001 0.000 0.305 144 I C -0.865 175.256 176.117 0.008 0.000 1.312 144 I CA -1.314 59.987 61.300 0.002 0.000 0.992 144 I CB 1.445 39.447 38.000 0.003 0.000 1.282 144 I HN 1.110 nan 8.210 nan 0.000 0.449 145 A N 2.834 125.664 122.820 0.018 0.000 2.593 145 A HA 0.942 5.263 4.320 0.001 0.000 0.290 145 A C -1.710 175.898 177.584 0.040 0.000 1.126 145 A CA -0.731 51.325 52.037 0.031 0.000 0.695 145 A CB 2.117 21.141 19.000 0.040 0.000 1.290 145 A HN 1.270 nan 8.150 nan 0.000 0.414 146 V N 0.156 120.102 119.914 0.054 0.000 3.048 146 V HA 0.693 4.814 4.120 0.001 0.000 0.303 146 V C -1.488 174.655 176.094 0.083 0.000 1.214 146 V CA -0.230 62.111 62.300 0.068 0.000 0.984 146 V CB 2.082 33.954 31.823 0.081 0.000 1.054 146 V HN 1.255 nan 8.190 nan 0.000 0.430 147 E N 3.927 124.180 120.200 0.088 0.000 2.336 147 E HA 0.719 5.070 4.350 0.001 0.000 0.267 147 E C -1.565 175.122 176.600 0.145 0.000 0.906 147 E CA -0.901 55.559 56.400 0.099 0.000 0.781 147 E CB 2.631 32.370 29.700 0.064 0.000 1.261 147 E HN 0.833 nan 8.360 nan 0.000 0.436 148 H N -0.047 119.043 119.070 0.034 0.000 2.856 148 H HA 0.326 4.883 4.556 0.000 0.000 0.355 148 H C -1.540 173.802 175.328 0.024 0.000 1.079 148 H CA -0.462 55.604 56.048 0.030 0.000 1.240 148 H CB 2.282 32.066 29.762 0.037 0.000 1.701 148 H HN 0.499 nan 8.280 nan 0.000 0.527 149 T N 5.261 119.581 114.554 -0.390 0.000 2.738 149 T HA 0.214 4.565 4.350 0.001 0.000 0.298 149 T C -0.198 174.344 174.700 -0.264 0.000 0.962 149 T CA -0.619 61.351 62.100 -0.217 0.000 0.972 149 T CB 0.368 69.140 68.868 -0.160 0.000 0.928 149 T HN 0.365 nan 8.240 nan 0.000 0.474 150 V N 4.849 124.763 119.914 0.000 0.000 2.540 150 V HA 0.007 4.128 4.120 0.001 0.000 0.297 150 V C 1.336 177.450 176.094 0.033 0.000 1.024 150 V CA 0.569 62.929 62.300 0.101 0.000 1.105 150 V CB 0.230 32.123 31.823 0.116 0.000 0.938 150 V HN 0.913 nan 8.190 nan 0.000 0.482 151 E N 3.364 123.599 120.200 0.058 0.000 2.110 151 E HA -0.005 4.345 4.350 0.001 0.000 0.193 151 E C 1.466 178.089 176.600 0.037 0.000 0.950 151 E CA 0.490 56.907 56.400 0.029 0.000 0.840 151 E CB 0.305 30.023 29.700 0.029 0.000 0.809 151 E HN 0.578 nan 8.360 nan 0.000 0.465 152 K N -0.437 119.996 120.400 0.054 0.000 2.606 152 K HA 0.346 4.666 4.320 0.001 0.000 0.199 152 K C -0.671 175.956 176.600 0.045 0.000 1.403 152 K CA 0.207 56.517 56.287 0.040 0.000 1.011 152 K CB 1.078 33.596 32.500 0.030 0.000 1.623 152 K HN -0.014 nan 8.250 nan 0.000 0.512 153 L N 0.848 122.105 121.223 0.056 0.000 2.661 153 L HA 0.630 4.971 4.340 0.001 0.000 0.263 153 L C -1.189 175.706 176.870 0.040 0.000 0.956 153 L CA -0.589 54.277 54.840 0.044 0.000 0.918 153 L CB 1.683 43.754 42.059 0.021 0.000 1.280 153 L HN 0.288 nan 8.230 nan 0.000 0.416 154 G N 1.938 110.762 108.800 0.041 0.000 2.630 154 G HA2 0.660 4.620 3.960 0.001 0.000 0.296 154 G HA3 0.660 4.620 3.960 0.001 0.000 0.296 154 G C -1.907 172.910 174.900 -0.138 0.000 1.285 154 G CA -0.608 44.430 45.100 -0.104 0.000 0.958 154 G HN 0.643 nan 8.290 nan 0.000 0.479 155 C N 0.274 119.399 119.300 -0.291 0.000 2.535 155 C HA 0.863 5.324 4.460 0.001 0.000 0.319 155 C C 0.098 175.031 174.990 -0.094 0.000 1.171 155 C CA -0.054 58.903 59.018 -0.102 0.000 1.394 155 C CB 0.303 28.017 27.740 -0.045 0.000 1.990 155 C HN 1.217 nan 8.230 nan 0.000 0.466 156 A N 4.698 127.552 122.820 0.058 0.000 2.330 156 A HA 0.881 5.201 4.320 0.001 0.000 0.327 156 A C -1.180 176.547 177.584 0.239 0.000 1.155 156 A CA -0.364 51.744 52.037 0.117 0.000 0.803 156 A CB 0.776 19.842 19.000 0.110 0.000 1.208 156 A HN 1.359 nan 8.150 nan 0.000 0.477 157 F N 1.896 121.875 119.950 0.047 0.000 2.581 157 F HA 0.711 5.238 4.527 0.000 0.000 0.311 157 F C -0.373 175.464 175.800 0.060 0.000 1.113 157 F CA -0.259 57.784 58.000 0.071 0.000 0.935 157 F CB 1.811 40.808 39.000 -0.006 0.000 1.232 157 F HN 0.859 nan 8.300 nan 0.000 0.445 158 A N 4.061 126.495 122.820 -0.644 0.000 2.422 158 A HA 0.992 5.312 4.320 0.001 0.000 0.302 158 A C -1.692 175.477 177.584 -0.692 0.000 1.041 158 A CA -0.066 51.668 52.037 -0.505 0.000 0.708 158 A CB 1.332 20.227 19.000 -0.173 0.000 1.257 158 A HN 1.725 nan 8.150 nan 0.000 0.414 159 A N 0.470 123.013 122.820 -0.462 0.000 2.594 159 A HA 0.936 5.256 4.320 0.001 0.000 0.291 159 A C -0.577 176.974 177.584 -0.055 0.000 1.105 159 A CA -0.029 51.866 52.037 -0.238 0.000 0.694 159 A CB 1.338 20.208 19.000 -0.218 0.000 1.291 159 A HN 2.476 nan 8.150 nan 0.000 0.410 160 A N 0.459 123.289 122.820 0.017 0.000 2.323 160 A HA 0.736 5.056 4.320 0.001 0.000 0.305 160 A C 0.001 177.628 177.584 0.073 0.000 1.275 160 A CA 0.210 52.269 52.037 0.036 0.000 0.804 160 A CB 0.336 19.354 19.000 0.031 0.000 1.152 160 A HN 2.259 nan 8.150 nan 0.000 0.487 161 A N 2.840 125.703 122.820 0.073 0.000 2.260 161 A HA 0.649 4.970 4.320 0.001 0.000 0.308 161 A C -0.586 177.062 177.584 0.106 0.000 1.254 161 A CA -0.309 51.783 52.037 0.092 0.000 0.874 161 A CB 0.007 19.042 19.000 0.059 0.000 1.153 161 A HN 0.714 nan 8.150 nan 0.000 0.527 162 L N 3.103 124.405 121.223 0.131 0.000 2.292 162 L HA 0.507 4.848 4.340 0.001 0.000 0.284 162 L C 0.167 177.183 176.870 0.243 0.000 1.065 162 L CA 0.294 55.199 54.840 0.108 0.000 0.806 162 L CB 0.571 42.655 42.059 0.043 0.000 1.175 162 L HN 0.879 nan 8.230 nan 0.000 0.431 163 W N 2.775 123.961 121.300 -0.190 0.000 3.483 163 W HA 0.438 5.099 4.660 0.001 0.000 0.378 163 W C -1.568 174.694 176.519 -0.427 0.000 1.097 163 W CA -0.722 56.514 57.345 -0.180 0.000 1.075 163 W CB 1.621 31.099 29.460 0.031 0.000 1.534 163 W HN 0.206 nan 8.180 nan 0.000 0.610 164 Y N 2.139 122.134 120.300 -0.509 0.000 2.425 164 Y HA 0.314 4.865 4.550 0.000 0.000 0.344 164 Y C 0.435 176.235 175.900 -0.165 0.000 0.969 164 Y CA -1.050 56.825 58.100 -0.376 0.000 1.052 164 Y CB 1.919 40.039 38.460 -0.568 0.000 1.215 164 Y HN -0.008 nan 8.280 nan 0.000 0.451 165 K N 0.000 120.439 120.400 0.066 0.000 2.780 165 K HA 0.000 4.320 4.320 0.001 0.000 0.191 165 K CA 0.000 56.333 56.287 0.076 0.000 0.838 165 K CB 0.000 32.530 32.500 0.050 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543