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 3n84_1_E DATA FIRST_RESID 52 DATA SEQUENCE MIEMKPHPWF FGKIPRAKAE EMLSKQRHDG AFLIRESESA PGDFSLSVKF DATA SEQUENCE GNDVQHFKVL RDGAGKYFLW VVKFNSLNEL VDYHRSTSVS RNQQIFLRDI DATA SEQUENCE EQ 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 52 M HA 0.000 nan 4.480 nan 0.000 0.227 52 M C 0.000 176.310 176.300 0.017 0.000 1.140 52 M CA 0.000 55.310 55.300 0.016 0.000 0.988 52 M CB 0.000 32.607 32.600 0.012 0.000 1.302 53 I N 1.717 122.299 120.570 0.020 0.000 7.265 53 I HA -0.189 3.985 4.170 0.007 0.000 0.126 53 I C 0.278 176.401 176.117 0.010 0.000 1.836 53 I CA 0.719 62.033 61.300 0.023 0.000 2.040 53 I CB -1.160 36.862 38.000 0.038 0.000 3.621 53 I HN 0.318 nan 8.210 nan 0.000 0.170 54 E N 6.193 126.396 120.200 0.005 0.000 2.366 54 E HA 0.231 4.585 4.350 0.007 0.000 0.266 54 E C 0.182 176.769 176.600 -0.022 0.000 1.015 54 E CA -0.469 55.926 56.400 -0.008 0.000 0.906 54 E CB 0.549 30.244 29.700 -0.009 0.000 0.979 54 E HN 0.426 nan 8.360 nan 0.000 0.443 55 M N 5.002 124.581 119.600 -0.034 0.000 2.350 55 M HA 0.092 4.576 4.480 0.007 0.000 0.338 55 M C -0.121 176.127 176.300 -0.087 0.000 1.559 55 M CA 0.874 56.137 55.300 -0.062 0.000 1.217 55 M CB 0.219 32.786 32.600 -0.056 0.000 1.808 55 M HN 0.113 nan 8.290 nan 0.000 0.458 56 K N 4.328 124.653 120.400 -0.124 0.000 2.426 56 K HA 0.602 4.926 4.320 0.007 0.000 0.251 56 K C -2.378 174.071 176.600 -0.251 0.000 0.941 56 K CA -1.579 54.622 56.287 -0.143 0.000 0.808 56 K CB 2.078 34.520 32.500 -0.097 0.000 1.265 56 K HN 0.413 nan 8.250 nan 0.000 0.432 57 P HA 0.070 nan 4.420 nan 0.000 0.269 57 P C -0.754 176.305 177.300 -0.401 0.000 1.215 57 P CA -0.134 62.762 63.100 -0.339 0.000 0.780 57 P CB 0.443 32.002 31.700 -0.234 0.000 0.898 58 H N 2.931 121.737 119.070 -0.440 0.000 2.899 58 H HA 0.043 4.602 4.556 0.006 0.000 0.303 58 H C -1.056 173.877 175.328 -0.660 0.000 1.042 58 H CA -1.405 54.205 56.048 -0.731 0.000 1.479 58 H CB 0.317 29.217 29.762 -1.438 0.000 1.493 58 H HN 0.359 nan 8.280 nan 0.000 0.534 59 P HA -0.120 nan 4.420 nan 0.000 0.228 59 P C 1.174 178.409 177.300 -0.108 0.000 1.151 59 P CA 1.020 64.010 63.100 -0.184 0.000 0.770 59 P CB 0.071 31.745 31.700 -0.043 0.000 0.786 60 W N -2.227 119.104 121.300 0.052 0.000 3.197 60 W HA 0.289 4.952 4.660 0.005 0.000 0.274 60 W C -0.133 176.514 176.519 0.213 0.000 1.297 60 W CA -0.736 56.651 57.345 0.069 0.000 1.662 60 W CB -0.930 28.555 29.460 0.042 0.000 1.106 60 W HN -0.219 nan 8.180 nan 0.000 0.663 61 F N 1.748 121.697 119.950 -0.000 0.000 2.411 61 F HA 0.335 4.869 4.527 0.012 0.000 0.355 61 F C -0.208 175.495 175.800 -0.162 0.000 1.117 61 F CA -1.215 56.807 58.000 0.037 0.000 1.139 61 F CB 0.571 39.441 39.000 -0.217 0.000 1.120 61 F HN -0.269 nan 8.300 nan 0.000 0.493 62 F N 3.784 123.346 119.950 -0.647 0.000 2.688 62 F HA 0.374 4.905 4.527 0.008 0.000 0.310 62 F C 1.280 176.666 175.800 -0.691 0.000 1.098 62 F CA 0.303 58.010 58.000 -0.489 0.000 1.228 62 F CB -0.015 38.828 39.000 -0.263 0.000 1.042 62 F HN 0.786 nan 8.300 nan 0.000 0.557 63 G N 1.001 109.000 108.800 -1.334 0.000 2.547 63 G HA2 -0.368 3.596 3.960 0.007 0.000 0.271 63 G HA3 -0.368 3.596 3.960 0.007 0.000 0.271 63 G C 0.381 175.056 174.900 -0.376 0.000 1.209 63 G CA -0.172 44.426 45.100 -0.838 0.000 0.959 63 G HN 0.229 nan 8.290 nan 0.000 0.563 64 K N 1.426 121.735 120.400 -0.152 0.000 2.751 64 K HA 0.375 4.699 4.320 0.007 0.000 0.252 64 K C 0.872 177.439 176.600 -0.055 0.000 1.277 64 K CA -0.135 56.112 56.287 -0.068 0.000 1.226 64 K CB -0.988 31.508 32.500 -0.006 0.000 1.658 64 K HN 0.542 nan 8.250 nan 0.000 0.303 65 I N -1.176 119.352 120.570 -0.070 0.000 2.396 65 I HA 0.430 4.604 4.170 0.007 0.000 0.292 65 I C -2.443 173.646 176.117 -0.047 0.000 0.999 65 I CA -2.775 58.498 61.300 -0.046 0.000 1.310 65 I CB 0.815 38.790 38.000 -0.043 0.000 1.404 65 I HN 0.059 nan 8.210 nan 0.000 0.496 66 P HA 0.025 nan 4.420 nan 0.000 0.267 66 P C 0.421 177.691 177.300 -0.050 0.000 1.201 66 P CA -0.171 62.905 63.100 -0.041 0.000 0.775 66 P CB 0.546 32.226 31.700 -0.033 0.000 0.854 67 R N 2.815 123.271 120.500 -0.073 0.000 2.091 67 R HA -0.220 4.124 4.340 0.007 0.000 0.238 67 R C 1.794 178.065 176.300 -0.049 0.000 1.136 67 R CA 2.092 58.124 56.100 -0.114 0.000 0.959 67 R CB -0.834 29.319 30.300 -0.244 0.000 0.856 67 R HN 0.548 nan 8.270 nan 0.000 0.437 68 A N 0.950 123.743 122.820 -0.045 0.000 1.902 68 A HA -0.186 4.138 4.320 0.007 0.000 0.217 68 A C 2.097 179.674 177.584 -0.012 0.000 1.181 68 A CA 1.644 53.670 52.037 -0.018 0.000 0.623 68 A CB -0.415 18.571 19.000 -0.024 0.000 0.818 68 A HN 0.376 nan 8.150 nan 0.000 0.443 69 K N -0.498 119.887 120.400 -0.027 0.000 2.148 69 K HA -0.001 4.323 4.320 0.007 0.000 0.204 69 K C 2.104 178.669 176.600 -0.058 0.000 1.050 69 K CA 0.995 57.259 56.287 -0.038 0.000 0.942 69 K CB -0.260 32.216 32.500 -0.040 0.000 0.724 69 K HN 0.404 nan 8.250 nan 0.000 0.446 70 A N 1.144 123.934 122.820 -0.050 0.000 1.930 70 A HA -0.180 4.144 4.320 0.007 0.000 0.217 70 A C 1.783 179.353 177.584 -0.023 0.000 1.175 70 A CA 1.536 53.533 52.037 -0.067 0.000 0.627 70 A CB -0.365 18.639 19.000 0.007 0.000 0.815 70 A HN 0.383 nan 8.150 nan 0.000 0.443 71 E N -0.603 119.623 120.200 0.043 0.000 2.072 71 E HA -0.205 4.149 4.350 0.007 0.000 0.191 71 E C 2.061 178.659 176.600 -0.002 0.000 0.985 71 E CA 1.102 57.529 56.400 0.045 0.000 0.801 71 E CB -0.169 29.585 29.700 0.090 0.000 0.750 71 E HN 0.813 nan 8.360 nan 0.000 0.452 72 E N 0.875 121.067 120.200 -0.014 0.000 2.058 72 E HA -0.229 4.125 4.350 0.007 0.000 0.194 72 E C 2.130 178.707 176.600 -0.039 0.000 0.997 72 E CA 1.223 57.610 56.400 -0.023 0.000 0.801 72 E CB 0.004 29.689 29.700 -0.025 0.000 0.746 72 E HN 0.201 nan 8.360 nan 0.000 0.450 73 M N 0.251 119.812 119.600 -0.065 0.000 2.067 73 M HA -0.173 4.310 4.480 0.007 0.000 0.260 73 M C 2.451 178.703 176.300 -0.080 0.000 1.069 73 M CA 1.385 56.630 55.300 -0.091 0.000 1.117 73 M CB -0.233 32.263 32.600 -0.173 0.000 1.334 73 M HN 0.182 nan 8.290 nan 0.000 0.407 74 L N -0.146 121.029 121.223 -0.080 0.000 2.201 74 L HA -0.139 4.205 4.340 0.007 0.000 0.212 74 L C 2.707 179.563 176.870 -0.022 0.000 1.105 74 L CA 1.161 55.971 54.840 -0.052 0.000 0.775 74 L CB -0.706 41.326 42.059 -0.045 0.000 0.913 74 L HN 0.420 nan 8.230 nan 0.000 0.440 75 S N -0.573 115.114 115.700 -0.022 0.000 2.447 75 S HA -0.154 4.319 4.470 0.007 0.000 0.233 75 S C 1.800 176.388 174.600 -0.020 0.000 1.006 75 S CA 0.703 58.893 58.200 -0.016 0.000 0.957 75 S CB -0.194 62.997 63.200 -0.014 0.000 0.773 75 S HN 0.405 nan 8.310 nan 0.000 0.507 76 K N 0.447 120.833 120.400 -0.023 0.000 2.400 76 K HA 0.181 4.505 4.320 0.007 0.000 0.194 76 K C 0.586 177.174 176.600 -0.020 0.000 1.033 76 K CA 0.169 56.442 56.287 -0.022 0.000 1.021 76 K CB 0.098 32.586 32.500 -0.021 0.000 0.808 76 K HN 0.399 nan 8.250 nan 0.000 0.505 77 Q N 0.676 120.468 119.800 -0.014 0.000 2.394 77 Q HA 0.068 4.412 4.340 0.007 0.000 0.248 77 Q C 0.989 176.973 176.000 -0.027 0.000 0.992 77 Q CA 0.331 56.134 55.803 -0.001 0.000 0.888 77 Q CB 0.894 29.648 28.738 0.027 0.000 1.257 77 Q HN 0.102 nan 8.270 nan 0.000 0.462 78 R N 0.993 121.453 120.500 -0.066 0.000 2.127 78 R HA 0.034 4.378 4.340 0.007 0.000 0.217 78 R C 0.152 176.271 176.300 -0.301 0.000 1.074 78 R CA 0.840 56.807 56.100 -0.223 0.000 0.991 78 R CB -0.052 30.032 30.300 -0.359 0.000 0.895 78 R HN 0.584 nan 8.270 nan 0.000 0.450 79 H N 0.543 119.642 119.070 0.049 0.000 2.472 79 H HA 0.208 4.769 4.556 0.007 0.000 0.338 79 H C -0.604 174.780 175.328 0.093 0.000 1.133 79 H CA -0.847 55.243 56.048 0.070 0.000 1.216 79 H CB 1.041 30.851 29.762 0.080 0.000 1.497 79 H HN -0.166 nan 8.280 nan 0.000 0.500 80 D N 1.194 121.731 120.400 0.228 0.000 2.455 80 D HA 0.221 4.865 4.640 0.007 0.000 0.241 80 D C 1.401 177.841 176.300 0.233 0.000 1.138 80 D CA 1.610 55.744 54.000 0.224 0.000 0.877 80 D CB 1.036 41.983 40.800 0.245 0.000 1.187 80 D HN 0.918 nan 8.370 nan 0.000 0.451 81 G N 1.165 110.093 108.800 0.214 0.000 2.232 81 G HA2 -0.192 3.772 3.960 0.007 0.000 0.226 81 G HA3 -0.192 3.772 3.960 0.007 0.000 0.226 81 G C 0.522 175.586 174.900 0.274 0.000 0.996 81 G CA 0.147 45.366 45.100 0.197 0.000 0.626 81 G HN 0.870 nan 8.290 nan 0.000 0.509 82 A N 0.540 123.506 122.820 0.243 0.000 2.548 82 A HA 0.594 4.918 4.320 0.007 0.000 0.247 82 A C 0.125 177.839 177.584 0.218 0.000 1.067 82 A CA 1.197 53.360 52.037 0.211 0.000 0.757 82 A CB -0.442 18.634 19.000 0.127 0.000 0.996 82 A HN 1.862 nan 8.150 nan 0.000 0.504 83 F N 0.806 120.782 119.950 0.042 0.000 2.692 83 F HA 0.832 5.362 4.527 0.005 0.000 0.320 83 F C -1.056 174.776 175.800 0.053 0.000 1.123 83 F CA -1.435 56.572 58.000 0.012 0.000 0.961 83 F CB 1.237 40.217 39.000 -0.032 0.000 1.383 83 F HN 0.683 nan 8.300 nan 0.000 0.483 84 L N -0.182 121.031 121.223 -0.017 0.000 2.671 84 L HA 0.755 5.099 4.340 0.007 0.000 0.259 84 L C -1.915 175.097 176.870 0.238 0.000 1.021 84 L CA -1.020 53.837 54.840 0.029 0.000 0.871 84 L CB 2.084 44.027 42.059 -0.193 0.000 1.472 84 L HN 0.759 nan 8.230 nan 0.000 0.410 85 I N 1.243 122.011 120.570 0.331 0.000 2.436 85 I HA 0.671 4.845 4.170 0.007 0.000 0.289 85 I C -0.520 175.625 176.117 0.047 0.000 1.010 85 I CA -0.558 60.882 61.300 0.234 0.000 1.098 85 I CB 1.780 39.956 38.000 0.294 0.000 1.266 85 I HN 0.835 nan 8.210 nan 0.000 0.434 86 R N 4.113 124.579 120.500 -0.057 0.000 2.888 86 R HA 0.629 4.973 4.340 0.007 0.000 0.266 86 R C -1.165 175.028 176.300 -0.179 0.000 1.020 86 R CA -1.002 54.975 56.100 -0.205 0.000 0.963 86 R CB 1.602 31.843 30.300 -0.097 0.000 1.197 86 R HN 0.397 nan 8.270 nan 0.000 0.481 87 E N 1.244 121.338 120.200 -0.176 0.000 2.167 87 E HA 0.092 4.446 4.350 0.007 0.000 0.284 87 E C -0.605 176.036 176.600 0.069 0.000 1.016 87 E CA -0.454 55.975 56.400 0.049 0.000 0.817 87 E CB 1.708 31.469 29.700 0.102 0.000 1.080 87 E HN 0.497 nan 8.360 nan 0.000 0.397 88 S N 2.744 118.517 115.700 0.122 0.000 2.560 88 S HA -0.044 4.430 4.470 0.007 0.000 0.284 88 S C 0.867 175.496 174.600 0.047 0.000 1.327 88 S CA 0.083 58.321 58.200 0.063 0.000 1.055 88 S CB 0.590 63.832 63.200 0.069 0.000 0.868 88 S HN 0.504 nan 8.310 nan 0.000 0.506 89 E N 2.226 122.434 120.200 0.013 0.000 2.102 89 E HA -0.054 4.300 4.350 0.007 0.000 0.190 89 E C 2.232 178.836 176.600 0.007 0.000 0.971 89 E CA 0.994 57.400 56.400 0.010 0.000 0.821 89 E CB -0.157 29.540 29.700 -0.006 0.000 0.777 89 E HN 0.860 nan 8.360 nan 0.000 0.460 90 S N 0.891 116.587 115.700 -0.007 0.000 2.402 90 S HA 0.008 4.482 4.470 0.007 0.000 0.229 90 S C 1.227 175.827 174.600 0.000 0.000 1.021 90 S CA 0.630 58.824 58.200 -0.011 0.000 0.974 90 S CB 0.140 63.323 63.200 -0.028 0.000 0.800 90 S HN 0.151 nan 8.310 nan 0.000 0.484 91 A N 2.480 125.307 122.820 0.011 0.000 2.938 91 A HA 0.673 4.997 4.320 0.007 0.000 0.344 91 A C -2.956 174.655 177.584 0.044 0.000 1.142 91 A CA -1.823 50.226 52.037 0.020 0.000 0.841 91 A CB 0.260 19.268 19.000 0.013 0.000 1.083 91 A HN 0.275 nan 8.150 nan 0.000 0.479 92 P HA 0.252 nan 4.420 nan 0.000 0.261 92 P C 1.191 178.534 177.300 0.071 0.000 1.183 92 P CA 2.102 65.239 63.100 0.063 0.000 0.761 92 P CB 0.762 32.491 31.700 0.048 0.000 0.785 93 G N 1.995 110.859 108.800 0.106 0.000 2.213 93 G HA2 -0.160 3.804 3.960 0.007 0.000 0.226 93 G HA3 -0.160 3.804 3.960 0.007 0.000 0.226 93 G C -0.235 174.715 174.900 0.083 0.000 0.992 93 G CA -0.382 44.773 45.100 0.092 0.000 0.632 93 G HN 0.506 nan 8.290 nan 0.000 0.511 94 D N 0.376 120.848 120.400 0.120 0.000 2.185 94 D HA 0.674 5.318 4.640 0.007 0.000 0.247 94 D C -0.039 176.454 176.300 0.323 0.000 1.027 94 D CA -0.359 53.714 54.000 0.123 0.000 0.861 94 D CB 0.907 41.751 40.800 0.073 0.000 1.202 94 D HN -0.058 nan 8.370 nan 0.000 0.453 95 F N 0.510 120.507 119.950 0.077 0.000 2.377 95 F HA 0.437 4.968 4.527 0.005 0.000 0.328 95 F C 0.785 176.620 175.800 0.059 0.000 1.094 95 F CA -1.031 57.027 58.000 0.097 0.000 1.093 95 F CB 1.077 40.141 39.000 0.107 0.000 1.214 95 F HN 0.009 nan 8.300 nan 0.000 0.518 96 S N 2.446 118.295 115.700 0.249 0.000 2.538 96 S HA 0.554 5.028 4.470 0.007 0.000 0.288 96 S C -1.374 173.327 174.600 0.169 0.000 1.108 96 S CA -0.579 57.723 58.200 0.170 0.000 0.971 96 S CB 2.209 65.484 63.200 0.125 0.000 1.041 96 S HN 0.431 nan 8.310 nan 0.000 0.483 97 L N 3.062 124.393 121.223 0.181 0.000 2.272 97 L HA 0.646 4.990 4.340 0.007 0.000 0.289 97 L C -0.546 176.479 176.870 0.257 0.000 1.032 97 L CA 0.242 55.181 54.840 0.164 0.000 0.810 97 L CB 0.899 42.970 42.059 0.021 0.000 1.205 97 L HN 0.575 nan 8.230 nan 0.000 0.422 98 S N 3.957 119.779 115.700 0.203 0.000 2.475 98 S HA 0.856 5.330 4.470 0.007 0.000 0.298 98 S C -0.846 173.813 174.600 0.099 0.000 1.119 98 S CA -0.596 57.667 58.200 0.104 0.000 1.085 98 S CB 1.731 64.995 63.200 0.106 0.000 1.028 98 S HN 0.457 nan 8.310 nan 0.000 0.489 99 V N 2.914 122.859 119.914 0.051 0.000 2.760 99 V HA 0.433 4.557 4.120 0.007 0.000 0.309 99 V C -0.158 175.992 176.094 0.094 0.000 1.077 99 V CA -1.042 61.333 62.300 0.126 0.000 0.910 99 V CB 2.008 33.932 31.823 0.169 0.000 1.008 99 V HN 0.796 nan 8.190 nan 0.000 0.424 100 K N 3.507 123.979 120.400 0.119 0.000 2.322 100 K HA 0.434 4.758 4.320 0.007 0.000 0.283 100 K C -1.440 175.306 176.600 0.244 0.000 1.042 100 K CA -0.121 56.242 56.287 0.127 0.000 0.958 100 K CB 0.561 33.121 32.500 0.100 0.000 0.984 100 K HN 0.693 nan 8.250 nan 0.000 0.473 101 F N 4.908 124.866 119.950 0.014 0.000 3.034 101 F HA 0.252 4.783 4.527 0.007 0.000 0.371 101 F C 0.322 176.125 175.800 0.005 0.000 1.233 101 F CA 0.319 58.329 58.000 0.017 0.000 1.134 101 F CB 0.673 39.684 39.000 0.020 0.000 1.495 101 F HN 0.935 nan 8.300 nan 0.000 0.563 102 G N 4.845 113.503 108.800 -0.235 0.000 2.591 102 G HA2 -0.390 3.574 3.960 0.007 0.000 0.298 102 G HA3 -0.390 3.574 3.960 0.007 0.000 0.298 102 G C 0.442 175.249 174.900 -0.154 0.000 1.195 102 G CA 0.422 45.354 45.100 -0.280 0.000 0.989 102 G HN 0.643 nan 8.290 nan 0.000 0.551 103 N N 2.162 120.767 118.700 -0.158 0.000 2.327 103 N HA 0.205 4.949 4.740 0.007 0.000 0.231 103 N C -0.473 175.003 175.510 -0.056 0.000 1.130 103 N CA 0.374 53.373 53.050 -0.087 0.000 0.845 103 N CB 0.155 38.597 38.487 -0.076 0.000 1.073 103 N HN 0.477 nan 8.380 nan 0.000 0.496 104 D N -0.644 119.729 120.400 -0.045 0.000 2.652 104 D HA 0.395 5.039 4.640 0.007 0.000 0.285 104 D C -1.166 175.159 176.300 0.043 0.000 1.173 104 D CA -0.472 53.533 54.000 0.009 0.000 0.981 104 D CB 2.648 43.466 40.800 0.031 0.000 1.440 104 D HN -0.324 nan 8.370 nan 0.000 0.485 105 V N 1.741 121.671 119.914 0.026 0.000 2.525 105 V HA 0.371 4.495 4.120 0.007 0.000 0.299 105 V C -0.413 175.573 176.094 -0.179 0.000 1.034 105 V CA -0.717 61.549 62.300 -0.056 0.000 0.863 105 V CB 1.658 33.423 31.823 -0.097 0.000 0.999 105 V HN 0.403 nan 8.190 nan 0.000 0.423 106 Q N 3.728 123.430 119.800 -0.163 0.000 2.230 106 Q HA 0.559 4.903 4.340 0.007 0.000 0.253 106 Q C -1.086 174.662 176.000 -0.420 0.000 0.919 106 Q CA -0.672 54.989 55.803 -0.237 0.000 0.908 106 Q CB 1.904 30.553 28.738 -0.148 0.000 1.245 106 Q HN 0.703 nan 8.270 nan 0.000 0.437 107 H N 1.684 120.631 119.070 -0.204 0.000 2.538 107 H HA 0.422 4.982 4.556 0.006 0.000 0.353 107 H C -1.111 174.007 175.328 -0.351 0.000 1.109 107 H CA -0.416 55.573 56.048 -0.099 0.000 1.192 107 H CB 0.988 30.713 29.762 -0.061 0.000 1.555 107 H HN 0.445 nan 8.280 nan 0.000 0.518 108 F N 1.073 121.030 119.950 0.013 0.000 2.507 108 F HA 0.261 4.793 4.527 0.007 0.000 0.325 108 F C 0.567 176.305 175.800 -0.104 0.000 1.116 108 F CA -0.919 57.017 58.000 -0.106 0.000 0.930 108 F CB 1.859 40.755 39.000 -0.174 0.000 1.146 108 F HN 0.263 nan 8.300 nan 0.000 0.447 109 K N 2.610 122.999 120.400 -0.018 0.000 2.297 109 K HA 0.484 4.808 4.320 0.007 0.000 0.286 109 K C -1.017 175.530 176.600 -0.088 0.000 1.053 109 K CA -0.355 55.906 56.287 -0.044 0.000 0.940 109 K CB 0.824 33.263 32.500 -0.101 0.000 1.019 109 K HN 0.528 nan 8.250 nan 0.000 0.475 110 V N 6.894 126.795 119.914 -0.021 0.000 2.427 110 V HA 0.141 4.265 4.120 0.007 0.000 0.268 110 V C 0.343 176.370 176.094 -0.113 0.000 1.046 110 V CA -0.387 61.886 62.300 -0.045 0.000 0.970 110 V CB 0.288 32.148 31.823 0.062 0.000 1.001 110 V HN 0.688 nan 8.190 nan 0.000 0.476 111 L N 5.525 126.551 121.223 -0.329 0.000 2.399 111 L HA 0.681 5.025 4.340 0.007 0.000 0.265 111 L C 0.389 177.118 176.870 -0.236 0.000 1.089 111 L CA -0.536 53.995 54.840 -0.516 0.000 0.802 111 L CB 1.044 42.319 42.059 -1.306 0.000 1.180 111 L HN 0.525 nan 8.230 nan 0.000 0.454 112 R N 1.342 121.807 120.500 -0.057 0.000 2.514 112 R HA 0.237 4.581 4.340 0.007 0.000 0.296 112 R C -1.517 174.891 176.300 0.180 0.000 1.012 112 R CA -0.600 55.538 56.100 0.064 0.000 0.897 112 R CB 1.664 31.935 30.300 -0.049 0.000 1.184 112 R HN 0.807 nan 8.270 nan 0.000 0.440 113 D N 2.482 123.031 120.400 0.248 0.000 2.447 113 D HA 0.128 4.772 4.640 0.007 0.000 0.265 113 D C 1.210 177.514 176.300 0.005 0.000 1.250 113 D CA -0.215 53.864 54.000 0.132 0.000 1.046 113 D CB 0.192 40.982 40.800 -0.018 0.000 1.095 113 D HN 0.517 nan 8.370 nan 0.000 0.555 114 G N -1.512 107.280 108.800 -0.014 0.000 2.509 114 G HA2 0.043 4.007 3.960 0.007 0.000 0.218 114 G HA3 0.043 4.007 3.960 0.007 0.000 0.218 114 G C 1.174 176.045 174.900 -0.049 0.000 1.124 114 G CA 0.589 45.672 45.100 -0.029 0.000 0.776 114 G HN 0.635 nan 8.290 nan 0.000 0.547 115 A N -0.382 122.397 122.820 -0.068 0.000 2.275 115 A HA 0.502 4.826 4.320 0.007 0.000 0.212 115 A C 1.904 179.429 177.584 -0.097 0.000 1.201 115 A CA 1.092 53.084 52.037 -0.076 0.000 0.843 115 A CB -0.346 18.604 19.000 -0.083 0.000 0.873 115 A HN 1.449 nan 8.150 nan 0.000 0.492 116 G N -0.320 108.405 108.800 -0.125 0.000 2.143 116 G HA2 -0.263 3.701 3.960 0.007 0.000 0.248 116 G HA3 -0.263 3.701 3.960 0.007 0.000 0.248 116 G C 0.125 174.819 174.900 -0.342 0.000 0.991 116 G CA 0.601 45.575 45.100 -0.211 0.000 0.689 116 G HN 0.581 nan 8.290 nan 0.000 0.522 117 K N -0.514 119.743 120.400 -0.239 0.000 2.118 117 K HA 0.572 4.896 4.320 0.007 0.000 0.267 117 K C -0.261 176.259 176.600 -0.133 0.000 0.991 117 K CA -0.619 55.556 56.287 -0.188 0.000 0.916 117 K CB 0.835 33.276 32.500 -0.099 0.000 1.041 117 K HN 0.239 nan 8.250 nan 0.000 0.455 118 Y N 2.313 122.763 120.300 0.250 0.000 2.334 118 Y HA 0.412 4.964 4.550 0.003 0.000 0.328 118 Y C 0.025 176.232 175.900 0.512 0.000 1.130 118 Y CA -0.493 57.786 58.100 0.299 0.000 1.163 118 Y CB 0.810 39.379 38.460 0.181 0.000 1.207 118 Y HN 0.505 nan 8.280 nan 0.000 0.471 119 F N -0.672 119.454 119.950 0.294 0.000 2.741 119 F HA 0.570 5.100 4.527 0.005 0.000 0.311 119 F C -1.394 174.479 175.800 0.123 0.000 1.149 119 F CA -1.130 57.027 58.000 0.261 0.000 0.930 119 F CB 1.017 40.100 39.000 0.139 0.000 1.312 119 F HN 0.271 nan 8.300 nan 0.000 0.450 120 L N -0.994 120.322 121.223 0.156 0.000 2.694 120 L HA 0.348 4.692 4.340 0.007 0.000 0.228 120 L C 0.420 177.058 176.870 -0.388 0.000 1.048 120 L CA 0.161 54.824 54.840 -0.294 0.000 0.887 120 L CB 0.430 42.265 42.059 -0.374 0.000 1.265 120 L HN 0.800 nan 8.230 nan 0.000 0.492 121 W N -1.685 119.831 121.300 0.360 0.000 4.473 121 W HA 0.309 4.973 4.660 0.006 0.000 0.236 121 W C 1.616 178.336 176.519 0.335 0.000 3.424 121 W CA 0.014 57.541 57.345 0.303 0.000 1.244 121 W CB 0.035 29.631 29.460 0.228 0.000 2.099 121 W HN -0.488 nan 8.180 nan 0.000 0.363 122 V N -0.046 120.147 119.914 0.465 0.000 2.948 122 V HA 0.117 4.240 4.120 0.007 0.000 0.234 122 V C 0.399 176.488 176.094 -0.007 0.000 1.205 122 V CA -0.009 62.394 62.300 0.172 0.000 1.234 122 V CB -0.201 31.699 31.823 0.128 0.000 1.020 122 V HN -0.090 nan 8.190 nan 0.000 0.491 123 V N 3.539 123.448 119.914 -0.008 0.000 2.540 123 V HA 0.086 4.210 4.120 0.007 0.000 0.297 123 V C 0.295 176.099 176.094 -0.484 0.000 1.024 123 V CA 0.225 62.339 62.300 -0.310 0.000 1.105 123 V CB 0.005 31.557 31.823 -0.453 0.000 0.938 123 V HN 0.331 nan 8.190 nan 0.000 0.482 124 K N 4.566 124.599 120.400 -0.611 0.000 2.110 124 K HA 0.631 4.955 4.320 0.007 0.000 0.263 124 K C -0.896 175.227 176.600 -0.796 0.000 0.975 124 K CA -0.282 55.710 56.287 -0.492 0.000 0.895 124 K CB 1.640 33.923 32.500 -0.361 0.000 1.060 124 K HN 0.431 nan 8.250 nan 0.000 0.448 125 F N 0.515 120.474 119.950 0.014 0.000 2.563 125 F HA 0.303 4.833 4.527 0.004 0.000 0.316 125 F C 1.373 177.216 175.800 0.071 0.000 1.076 125 F CA -0.857 57.160 58.000 0.027 0.000 0.921 125 F CB 1.357 40.390 39.000 0.055 0.000 1.209 125 F HN 0.372 nan 8.300 nan 0.000 0.462 126 N N 0.317 119.158 118.700 0.235 0.000 2.463 126 N HA -0.002 4.742 4.740 0.007 0.000 0.181 126 N C -0.262 175.399 175.510 0.252 0.000 1.078 126 N CA 0.434 53.584 53.050 0.168 0.000 0.902 126 N CB 0.260 38.811 38.487 0.108 0.000 0.970 126 N HN 0.604 nan 8.380 nan 0.000 0.451 127 S N -1.783 114.119 115.700 0.337 0.000 2.588 127 S HA 0.391 4.865 4.470 0.007 0.000 0.269 127 S C 0.648 175.412 174.600 0.274 0.000 1.157 127 S CA -0.790 57.615 58.200 0.342 0.000 0.824 127 S CB 0.889 64.237 63.200 0.246 0.000 1.126 127 S HN -0.080 nan 8.310 nan 0.000 0.464 128 L N 1.024 122.344 121.223 0.161 0.000 2.093 128 L HA -0.017 4.327 4.340 0.007 0.000 0.208 128 L C 2.509 179.334 176.870 -0.076 0.000 1.085 128 L CA 1.431 56.249 54.840 -0.036 0.000 0.755 128 L CB -0.588 41.481 42.059 0.017 0.000 0.904 128 L HN 0.811 nan 8.230 nan 0.000 0.435 129 N N 0.051 118.809 118.700 0.097 0.000 2.309 129 N HA -0.174 4.570 4.740 0.007 0.000 0.182 129 N C 1.700 177.196 175.510 -0.022 0.000 1.018 129 N CA 1.027 54.108 53.050 0.052 0.000 0.876 129 N CB 0.157 38.683 38.487 0.066 0.000 0.972 129 N HN 0.306 nan 8.380 nan 0.000 0.434 130 E N -0.166 120.039 120.200 0.008 0.000 2.107 130 E HA -0.107 4.247 4.350 0.007 0.000 0.191 130 E C 1.907 178.312 176.600 -0.326 0.000 0.982 130 E CA 0.403 56.803 56.400 0.000 0.000 0.809 130 E CB -0.041 29.767 29.700 0.180 0.000 0.756 130 E HN 0.366 nan 8.360 nan 0.000 0.459 131 L N 0.713 121.588 121.223 -0.581 0.000 1.994 131 L HA -0.198 4.146 4.340 0.007 0.000 0.208 131 L C 2.285 178.787 176.870 -0.613 0.000 1.071 131 L CA 1.110 55.247 54.840 -1.172 0.000 0.745 131 L CB -0.171 41.497 42.059 -0.652 0.000 0.892 131 L HN -0.009 nan 8.230 nan 0.000 0.431 132 V N 0.338 119.969 119.914 -0.472 0.000 2.255 132 V HA -0.336 3.788 4.120 0.007 0.000 0.247 132 V C 2.264 178.173 176.094 -0.309 0.000 1.051 132 V CA 2.241 64.245 62.300 -0.493 0.000 1.018 132 V CB -0.756 30.693 31.823 -0.623 0.000 0.641 132 V HN 0.524 nan 8.190 nan 0.000 0.445 133 D N -1.287 119.005 120.400 -0.181 0.000 2.123 133 D HA -0.212 4.431 4.640 0.007 0.000 0.196 133 D C 1.912 178.169 176.300 -0.072 0.000 0.992 133 D CA 1.679 55.634 54.000 -0.075 0.000 0.833 133 D CB -0.358 40.443 40.800 0.002 0.000 0.954 133 D HN 0.615 nan 8.370 nan 0.000 0.455 134 Y N 1.225 121.366 120.300 -0.265 0.000 2.128 134 Y HA -0.244 4.310 4.550 0.007 0.000 0.284 134 Y C 2.054 177.780 175.900 -0.291 0.000 1.154 134 Y CA 1.722 59.663 58.100 -0.266 0.000 1.149 134 Y CB -0.254 37.993 38.460 -0.356 0.000 0.976 134 Y HN 0.150 nan 8.280 nan 0.000 0.505 135 H N 0.375 119.427 119.070 -0.030 0.000 2.562 135 H HA 0.092 4.652 4.556 0.006 0.000 0.272 135 H C 1.715 176.972 175.328 -0.119 0.000 1.019 135 H CA 0.704 56.689 56.048 -0.104 0.000 1.160 135 H CB 0.013 29.671 29.762 -0.174 0.000 1.334 135 H HN 0.497 nan 8.280 nan 0.000 0.611 136 R N 0.046 120.511 120.500 -0.059 0.000 2.210 136 R HA -0.011 4.333 4.340 0.007 0.000 0.203 136 R C 1.708 177.948 176.300 -0.100 0.000 1.010 136 R CA 1.107 57.181 56.100 -0.044 0.000 1.008 136 R CB 0.429 30.691 30.300 -0.063 0.000 0.923 136 R HN 0.216 nan 8.270 nan 0.000 0.469 137 S N -1.846 113.758 115.700 -0.159 0.000 2.604 137 S HA 0.159 4.633 4.470 0.007 0.000 0.235 137 S C 0.471 174.971 174.600 -0.167 0.000 1.043 137 S CA -0.444 57.574 58.200 -0.304 0.000 0.997 137 S CB 0.973 64.009 63.200 -0.272 0.000 0.956 137 S HN -0.125 nan 8.310 nan 0.000 0.535 138 T N 2.158 116.664 114.554 -0.081 0.000 2.863 138 T HA 0.553 4.907 4.350 0.007 0.000 0.285 138 T C -0.437 174.400 174.700 0.228 0.000 1.009 138 T CA -0.375 61.729 62.100 0.007 0.000 0.989 138 T CB 1.790 70.355 68.868 -0.504 0.000 1.004 138 T HN 0.221 nan 8.240 nan 0.000 0.455 139 S N 1.215 116.973 115.700 0.096 0.000 2.558 139 S HA 0.008 4.482 4.470 0.007 0.000 0.293 139 S C 1.461 176.063 174.600 0.004 0.000 1.292 139 S CA -0.335 57.757 58.200 -0.180 0.000 1.063 139 S CB 0.431 63.431 63.200 -0.333 0.000 0.831 139 S HN 0.603 nan 8.310 nan 0.000 0.499 140 V N 4.320 124.126 119.914 -0.179 0.000 3.141 140 V HA 0.134 4.258 4.120 0.007 0.000 0.265 140 V C 0.826 176.852 176.094 -0.114 0.000 1.126 140 V CA 1.523 63.544 62.300 -0.465 0.000 1.141 140 V CB 0.054 31.393 31.823 -0.806 0.000 0.743 140 V HN 0.771 nan 8.190 nan 0.000 0.492 141 S N -0.558 115.120 115.700 -0.037 0.000 2.536 141 S HA 0.463 4.936 4.470 0.007 0.000 0.298 141 S C 0.824 175.223 174.600 -0.335 0.000 1.083 141 S CA -0.688 57.574 58.200 0.102 0.000 0.995 141 S CB 1.620 64.886 63.200 0.111 0.000 1.058 141 S HN 0.579 nan 8.310 nan 0.000 0.488 142 R N 2.841 122.901 120.500 -0.733 0.000 2.297 142 R HA 0.254 4.598 4.340 0.007 0.000 0.197 142 R C 0.359 176.458 176.300 -0.335 0.000 0.943 142 R CA 0.515 56.222 56.100 -0.655 0.000 1.038 142 R CB -0.203 29.524 30.300 -0.955 0.000 0.957 142 R HN 0.401 nan 8.270 nan 0.000 0.484 143 N N 0.067 118.632 118.700 -0.225 0.000 2.428 143 N HA 0.027 4.771 4.740 0.007 0.000 0.181 143 N C -0.133 175.311 175.510 -0.110 0.000 1.028 143 N CA 0.679 53.658 53.050 -0.118 0.000 0.877 143 N CB 0.270 38.729 38.487 -0.046 0.000 1.064 143 N HN 0.180 nan 8.380 nan 0.000 0.434 144 Q N -0.189 119.515 119.800 -0.160 0.000 2.458 144 Q HA 0.326 4.670 4.340 0.007 0.000 0.282 144 Q C -0.954 174.887 176.000 -0.267 0.000 1.106 144 Q CA -0.492 55.202 55.803 -0.183 0.000 0.814 144 Q CB 2.205 30.787 28.738 -0.260 0.000 1.425 144 Q HN 0.036 nan 8.270 nan 0.000 0.437 145 Q N 1.784 121.435 119.800 -0.248 0.000 2.389 145 Q HA 0.409 4.753 4.340 0.007 0.000 0.244 145 Q C -1.273 174.426 176.000 -0.502 0.000 1.056 145 Q CA 0.095 55.656 55.803 -0.402 0.000 0.908 145 Q CB 0.089 28.658 28.738 -0.281 0.000 1.273 145 Q HN 0.534 nan 8.270 nan 0.000 0.471 146 I N 4.533 124.728 120.570 -0.626 0.000 2.468 146 I HA 0.345 4.519 4.170 0.007 0.000 0.285 146 I C -1.032 174.784 176.117 -0.502 0.000 1.039 146 I CA -0.650 60.372 61.300 -0.464 0.000 1.074 146 I CB 1.298 39.081 38.000 -0.362 0.000 1.228 146 I HN 0.463 nan 8.210 nan 0.000 0.436 147 F N 5.644 125.570 119.950 -0.040 0.000 2.443 147 F HA 0.509 5.040 4.527 0.006 0.000 0.335 147 F C 0.239 176.003 175.800 -0.061 0.000 1.104 147 F CA -0.922 57.040 58.000 -0.063 0.000 1.013 147 F CB 1.371 40.346 39.000 -0.043 0.000 1.136 147 F HN 0.139 nan 8.300 nan 0.000 0.470 148 L N 4.748 125.997 121.223 0.042 0.000 2.416 148 L HA 0.427 4.771 4.340 0.007 0.000 0.272 148 L C -0.012 176.930 176.870 0.119 0.000 1.161 148 L CA -0.195 54.593 54.840 -0.087 0.000 0.845 148 L CB 0.451 42.116 42.059 -0.657 0.000 1.119 148 L HN 0.715 nan 8.230 nan 0.000 0.464 149 R N 0.593 121.297 120.500 0.339 0.000 2.698 149 R HA 0.479 4.823 4.340 0.007 0.000 0.275 149 R C -1.541 175.003 176.300 0.406 0.000 1.001 149 R CA -1.105 55.187 56.100 0.320 0.000 0.896 149 R CB 1.491 31.890 30.300 0.164 0.000 1.218 149 R HN 0.326 nan 8.270 nan 0.000 0.462 150 D N 1.976 122.545 120.400 0.281 0.000 2.423 150 D HA 0.114 4.758 4.640 0.007 0.000 0.238 150 D C 0.502 176.832 176.300 0.050 0.000 1.142 150 D CA 0.116 54.187 54.000 0.118 0.000 0.884 150 D CB 0.813 41.688 40.800 0.125 0.000 1.199 150 D HN 0.370 nan 8.370 nan 0.000 0.438 151 I N 1.524 122.073 120.570 -0.034 0.000 2.648 151 I HA -0.079 4.095 4.170 0.007 0.000 0.284 151 I C 1.091 177.241 176.117 0.056 0.000 1.153 151 I CA 0.410 61.716 61.300 0.010 0.000 1.426 151 I CB 0.362 38.365 38.000 0.005 0.000 1.381 151 I HN 0.079 nan 8.210 nan 0.000 0.571 152 E N 7.660 127.903 120.200 0.071 0.000 2.259 152 E HA 0.213 4.567 4.350 0.007 0.000 0.281 152 E C -0.468 176.167 176.600 0.059 0.000 1.027 152 E CA -0.390 56.054 56.400 0.073 0.000 0.838 152 E CB 1.029 30.788 29.700 0.099 0.000 1.066 152 E HN 0.530 nan 8.360 nan 0.000 0.401 153 Q N 0.000 119.832 119.800 0.053 0.000 2.315 153 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 153 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 153 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481