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 3imd_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE P 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.239 176.300 -0.102 0.000 1.140 55 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 55 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 56 K N 2.688 123.006 120.400 -0.136 0.000 2.324 56 K HA 0.681 4.885 4.320 -0.192 0.000 0.253 56 K C -2.291 174.145 176.600 -0.273 0.000 0.932 56 K CA -1.315 54.879 56.287 -0.156 0.000 0.799 56 K CB 1.360 33.797 32.500 -0.106 0.000 1.154 56 K HN 0.374 nan 8.250 nan 0.000 0.425 57 P HA 0.172 nan 4.420 nan 0.000 0.272 57 P C -0.575 176.486 177.300 -0.399 0.000 1.223 57 P CA -0.236 62.651 63.100 -0.355 0.000 0.784 57 P CB 0.543 32.099 31.700 -0.239 0.000 0.923 58 H N 2.637 121.463 119.070 -0.407 0.000 2.767 58 H HA 0.077 4.530 4.556 -0.171 0.000 0.316 58 H C -1.243 173.773 175.328 -0.521 0.000 1.059 58 H CA -1.336 54.331 56.048 -0.636 0.000 1.461 58 H CB 0.408 29.342 29.762 -1.379 0.000 1.475 58 H HN 0.358 nan 8.280 nan 0.000 0.531 59 P HA -0.040 nan 4.420 nan 0.000 0.249 59 P C 0.827 178.176 177.300 0.081 0.000 1.241 59 P CA 0.543 63.612 63.100 -0.052 0.000 0.781 59 P CB -0.020 31.703 31.700 0.039 0.000 1.088 60 W N -2.620 118.726 121.300 0.076 0.000 2.998 60 W HA 0.341 4.922 4.660 -0.132 0.000 0.336 60 W C -0.472 176.210 176.519 0.273 0.000 1.112 60 W CA -0.609 56.748 57.345 0.020 0.000 1.682 60 W CB -0.632 28.607 29.460 -0.367 0.000 1.065 60 W HN -0.235 nan 8.180 nan 0.000 0.570 61 F N 2.002 122.031 119.950 0.132 0.000 2.390 61 F HA 0.331 4.737 4.527 -0.201 0.000 0.361 61 F C 0.021 175.895 175.800 0.122 0.000 1.124 61 F CA -0.854 57.263 58.000 0.194 0.000 1.149 61 F CB 0.484 39.438 39.000 -0.077 0.000 1.160 61 F HN -0.294 nan 8.300 nan 0.000 0.501 62 F N 3.640 123.435 119.950 -0.259 0.000 2.695 62 F HA 0.326 4.734 4.527 -0.198 0.000 0.303 62 F C 1.475 177.123 175.800 -0.253 0.000 1.091 62 F CA 0.432 58.329 58.000 -0.172 0.000 1.300 62 F CB -0.235 38.710 39.000 -0.092 0.000 1.071 62 F HN 0.730 nan 8.300 nan 0.000 0.578 63 G N 0.761 109.256 108.800 -0.508 0.000 2.550 63 G HA2 -0.379 3.466 3.960 -0.192 0.000 0.277 63 G HA3 -0.379 3.466 3.960 -0.192 0.000 0.277 63 G C 0.353 175.188 174.900 -0.109 0.000 1.190 63 G CA -0.141 44.794 45.100 -0.276 0.000 0.971 63 G HN 0.232 nan 8.290 nan 0.000 0.559 64 K N 1.478 121.874 120.400 -0.008 0.000 2.187 64 K HA 0.429 4.633 4.320 -0.192 0.000 0.242 64 K C 0.517 177.126 176.600 0.015 0.000 1.179 64 K CA -0.140 56.146 56.287 -0.002 0.000 1.097 64 K CB -0.941 31.563 32.500 0.007 0.000 1.634 64 K HN 0.562 nan 8.250 nan 0.000 0.335 65 I N -0.207 120.376 120.570 0.023 0.000 2.412 65 I HA 0.527 4.581 4.170 -0.192 0.000 0.296 65 I C -2.551 173.570 176.117 0.007 0.000 0.987 65 I CA -3.092 58.231 61.300 0.038 0.000 1.180 65 I CB 1.355 39.407 38.000 0.086 0.000 1.340 65 I HN 0.146 nan 8.210 nan 0.000 0.455 66 P HA 0.082 nan 4.420 nan 0.000 0.269 66 P C 0.428 177.711 177.300 -0.028 0.000 1.217 66 P CA -0.287 62.801 63.100 -0.020 0.000 0.783 66 P CB 0.595 32.285 31.700 -0.016 0.000 0.898 67 R N 2.364 122.826 120.500 -0.062 0.000 2.117 67 R HA -0.217 4.007 4.340 -0.192 0.000 0.243 67 R C 1.760 178.030 176.300 -0.050 0.000 1.143 67 R CA 2.069 58.103 56.100 -0.110 0.000 0.968 67 R CB -0.812 29.350 30.300 -0.230 0.000 0.863 67 R HN 0.551 nan 8.270 nan 0.000 0.444 68 A N 0.918 123.714 122.820 -0.040 0.000 1.930 68 A HA -0.095 4.110 4.320 -0.192 0.000 0.217 68 A C 1.936 179.522 177.584 0.003 0.000 1.175 68 A CA 1.096 53.126 52.037 -0.013 0.000 0.627 68 A CB -0.240 18.749 19.000 -0.018 0.000 0.815 68 A HN 0.144 nan 8.150 nan 0.000 0.443 69 K N -0.114 120.285 120.400 -0.002 0.000 2.211 69 K HA 0.047 4.252 4.320 -0.192 0.000 0.203 69 K C 2.160 178.747 176.600 -0.022 0.000 1.050 69 K CA 1.131 57.417 56.287 -0.001 0.000 0.945 69 K CB -0.509 31.998 32.500 0.011 0.000 0.732 69 K HN 0.448 nan 8.250 nan 0.000 0.451 70 A N 1.357 124.167 122.820 -0.018 0.000 1.898 70 A HA -0.140 4.064 4.320 -0.192 0.000 0.216 70 A C 1.971 179.543 177.584 -0.020 0.000 1.181 70 A CA 1.266 53.273 52.037 -0.050 0.000 0.620 70 A CB -0.247 18.774 19.000 0.034 0.000 0.819 70 A HN 0.334 nan 8.150 nan 0.000 0.442 71 E N -0.553 119.677 120.200 0.050 0.000 2.106 71 E HA -0.198 4.037 4.350 -0.192 0.000 0.192 71 E C 2.035 178.638 176.600 0.005 0.000 0.984 71 E CA 1.097 57.525 56.400 0.046 0.000 0.806 71 E CB -0.145 29.610 29.700 0.092 0.000 0.750 71 E HN 0.826 nan 8.360 nan 0.000 0.458 72 E N 0.747 120.946 120.200 -0.001 0.000 2.051 72 E HA -0.213 4.022 4.350 -0.192 0.000 0.192 72 E C 2.155 178.745 176.600 -0.016 0.000 0.991 72 E CA 0.846 57.242 56.400 -0.006 0.000 0.799 72 E CB 0.030 29.730 29.700 -0.000 0.000 0.748 72 E HN 0.108 nan 8.360 nan 0.000 0.449 73 M N 0.818 120.397 119.600 -0.036 0.000 2.067 73 M HA -0.128 4.237 4.480 -0.192 0.000 0.260 73 M C 2.214 178.480 176.300 -0.056 0.000 1.069 73 M CA 1.432 56.701 55.300 -0.052 0.000 1.117 73 M CB -0.564 31.964 32.600 -0.121 0.000 1.334 73 M HN 0.237 nan 8.290 nan 0.000 0.407 74 L N -0.445 120.734 121.223 -0.073 0.000 2.275 74 L HA -0.154 4.071 4.340 -0.192 0.000 0.215 74 L C 2.203 179.056 176.870 -0.028 0.000 1.119 74 L CA 0.700 55.509 54.840 -0.052 0.000 0.790 74 L CB -0.552 41.472 42.059 -0.059 0.000 0.919 74 L HN 0.260 nan 8.230 nan 0.000 0.443 75 S N -0.401 115.284 115.700 -0.025 0.000 2.474 75 S HA -0.100 4.254 4.470 -0.192 0.000 0.235 75 S C 1.740 176.324 174.600 -0.026 0.000 0.997 75 S CA 0.958 59.145 58.200 -0.023 0.000 0.949 75 S CB -0.039 63.151 63.200 -0.016 0.000 0.766 75 S HN 0.407 nan 8.310 nan 0.000 0.517 76 K N 0.491 120.878 120.400 -0.021 0.000 2.379 76 K HA 0.146 4.351 4.320 -0.192 0.000 0.194 76 K C 0.266 176.852 176.600 -0.024 0.000 1.031 76 K CA 0.198 56.473 56.287 -0.019 0.000 1.037 76 K CB 0.220 32.716 32.500 -0.007 0.000 0.824 76 K HN 0.258 nan 8.250 nan 0.000 0.516 77 Q N 0.879 120.666 119.800 -0.022 0.000 2.314 77 Q HA 0.115 4.340 4.340 -0.192 0.000 0.258 77 Q C 0.736 176.695 176.000 -0.069 0.000 0.954 77 Q CA 0.360 56.152 55.803 -0.018 0.000 0.890 77 Q CB 1.305 30.053 28.738 0.017 0.000 1.210 77 Q HN 0.146 nan 8.270 nan 0.000 0.410 78 R N 0.786 121.194 120.500 -0.153 0.000 2.093 78 R HA 0.012 4.237 4.340 -0.192 0.000 0.224 78 R C 0.297 176.361 176.300 -0.392 0.000 1.101 78 R CA 0.743 56.644 56.100 -0.331 0.000 0.979 78 R CB 0.257 30.237 30.300 -0.534 0.000 0.877 78 R HN 0.547 nan 8.270 nan 0.000 0.441 79 H N 1.007 120.099 119.070 0.037 0.000 2.458 79 H HA 0.164 4.605 4.556 -0.192 0.000 0.330 79 H C -0.587 174.788 175.328 0.078 0.000 1.111 79 H CA -0.812 55.269 56.048 0.054 0.000 1.245 79 H CB 1.001 30.804 29.762 0.069 0.000 1.456 79 H HN -0.047 nan 8.280 nan 0.000 0.488 80 D N 1.007 121.529 120.400 0.204 0.000 2.424 80 D HA 0.195 4.720 4.640 -0.192 0.000 0.244 80 D C 1.493 177.938 176.300 0.242 0.000 1.134 80 D CA 1.267 55.395 54.000 0.214 0.000 0.881 80 D CB 1.066 42.020 40.800 0.256 0.000 1.191 80 D HN 0.934 nan 8.370 nan 0.000 0.445 81 G N 1.093 110.031 108.800 0.230 0.000 2.238 81 G HA2 -0.173 3.671 3.960 -0.192 0.000 0.217 81 G HA3 -0.173 3.671 3.960 -0.192 0.000 0.217 81 G C 0.497 175.560 174.900 0.272 0.000 0.996 81 G CA 0.074 45.294 45.100 0.200 0.000 0.632 81 G HN 0.851 nan 8.290 nan 0.000 0.503 82 A N 0.596 123.572 122.820 0.261 0.000 2.524 82 A HA 0.629 4.833 4.320 -0.192 0.000 0.250 82 A C 0.126 177.878 177.584 0.280 0.000 1.078 82 A CA 1.063 53.255 52.037 0.258 0.000 0.761 82 A CB -0.460 18.636 19.000 0.161 0.000 1.012 82 A HN 1.812 nan 8.150 nan 0.000 0.500 83 F N 1.023 121.000 119.950 0.045 0.000 2.824 83 F HA 0.844 5.291 4.527 -0.134 0.000 0.330 83 F C -1.125 174.697 175.800 0.037 0.000 1.175 83 F CA -1.510 56.495 58.000 0.008 0.000 0.974 83 F CB 1.354 40.337 39.000 -0.028 0.000 1.430 83 F HN 0.646 nan 8.300 nan 0.000 0.507 84 L N 0.293 121.486 121.223 -0.050 0.000 2.612 84 L HA 0.668 4.893 4.340 -0.192 0.000 0.256 84 L C -2.082 174.900 176.870 0.187 0.000 0.949 84 L CA -0.933 53.874 54.840 -0.056 0.000 0.867 84 L CB 1.839 43.692 42.059 -0.343 0.000 1.417 84 L HN 0.655 nan 8.230 nan 0.000 0.414 85 I N 2.337 123.093 120.570 0.310 0.000 2.377 85 I HA 0.622 4.677 4.170 -0.192 0.000 0.293 85 I C -0.098 176.091 176.117 0.120 0.000 0.987 85 I CA -0.247 61.230 61.300 0.296 0.000 1.185 85 I CB 1.668 39.956 38.000 0.480 0.000 1.341 85 I HN 0.935 nan 8.210 nan 0.000 0.455 86 R N 4.211 124.776 120.500 0.108 0.000 2.867 86 R HA 0.675 4.900 4.340 -0.192 0.000 0.268 86 R C -1.030 175.320 176.300 0.084 0.000 1.014 86 R CA -0.959 55.141 56.100 -0.001 0.000 0.946 86 R CB 1.826 32.135 30.300 0.015 0.000 1.208 86 R HN 0.391 nan 8.270 nan 0.000 0.477 87 E N 1.259 121.444 120.200 -0.024 0.000 2.081 87 E HA 0.111 4.346 4.350 -0.192 0.000 0.281 87 E C -0.718 175.824 176.600 -0.097 0.000 0.986 87 E CA -0.525 55.810 56.400 -0.110 0.000 0.796 87 E CB 1.757 31.393 29.700 -0.107 0.000 1.085 87 E HN 0.484 nan 8.360 nan 0.000 0.398 88 S N 2.667 118.301 115.700 -0.110 0.000 2.552 88 S HA -0.071 4.283 4.470 -0.192 0.000 0.289 88 S C 0.908 175.458 174.600 -0.083 0.000 1.304 88 S CA 0.226 58.377 58.200 -0.080 0.000 1.063 88 S CB 0.460 63.615 63.200 -0.075 0.000 0.848 88 S HN 0.504 nan 8.310 nan 0.000 0.499 89 E N 2.168 122.329 120.200 -0.065 0.000 2.216 89 E HA -0.039 4.195 4.350 -0.192 0.000 0.192 89 E C 2.076 178.643 176.600 -0.054 0.000 0.973 89 E CA 0.842 57.209 56.400 -0.055 0.000 0.851 89 E CB 0.002 29.675 29.700 -0.045 0.000 0.804 89 E HN 0.850 nan 8.360 nan 0.000 0.477 90 S N 0.674 116.338 115.700 -0.060 0.000 2.428 90 S HA 0.078 4.433 4.470 -0.192 0.000 0.230 90 S C 1.140 175.709 174.600 -0.053 0.000 1.014 90 S CA 0.395 58.561 58.200 -0.056 0.000 0.957 90 S CB 0.298 63.461 63.200 -0.063 0.000 0.784 90 S HN 0.133 nan 8.310 nan 0.000 0.499 91 A N 2.281 125.065 122.820 -0.061 0.000 2.893 91 A HA 0.683 4.888 4.320 -0.192 0.000 0.333 91 A C -3.117 174.420 177.584 -0.079 0.000 1.152 91 A CA -1.657 50.344 52.037 -0.060 0.000 0.782 91 A CB 0.543 19.509 19.000 -0.057 0.000 1.108 91 A HN 0.216 nan 8.150 nan 0.000 0.469 92 P HA 0.326 nan 4.420 nan 0.000 0.264 92 P C 1.200 178.441 177.300 -0.098 0.000 1.193 92 P CA 1.975 65.024 63.100 -0.084 0.000 0.763 92 P CB 0.962 32.629 31.700 -0.055 0.000 0.810 93 G N 1.919 110.626 108.800 -0.156 0.000 2.232 93 G HA2 -0.166 3.678 3.960 -0.192 0.000 0.226 93 G HA3 -0.166 3.678 3.960 -0.192 0.000 0.226 93 G C -0.115 174.635 174.900 -0.249 0.000 0.996 93 G CA -0.320 44.683 45.100 -0.161 0.000 0.626 93 G HN 0.508 nan 8.290 nan 0.000 0.509 94 D N 0.042 120.292 120.400 -0.250 0.000 2.217 94 D HA 0.708 5.233 4.640 -0.192 0.000 0.248 94 D C 0.020 176.123 176.300 -0.328 0.000 1.008 94 D CA -0.213 53.676 54.000 -0.184 0.000 0.914 94 D CB 0.937 41.700 40.800 -0.063 0.000 1.182 94 D HN 0.077 nan 8.370 nan 0.000 0.451 95 F N 0.021 120.040 119.950 0.115 0.000 2.483 95 F HA 0.574 4.993 4.527 -0.180 0.000 0.329 95 F C 0.713 176.558 175.800 0.074 0.000 1.064 95 F CA -0.478 57.594 58.000 0.120 0.000 0.986 95 F CB 1.486 40.602 39.000 0.193 0.000 1.218 95 F HN 0.007 nan 8.300 nan 0.000 0.484 96 S N 1.528 117.388 115.700 0.267 0.000 2.549 96 S HA 0.632 4.987 4.470 -0.192 0.000 0.280 96 S C -1.769 172.950 174.600 0.198 0.000 1.109 96 S CA -0.571 57.736 58.200 0.179 0.000 0.905 96 S CB 2.115 65.383 63.200 0.114 0.000 1.081 96 S HN 0.478 nan 8.310 nan 0.000 0.477 97 L N 2.448 123.787 121.223 0.193 0.000 2.313 97 L HA 0.735 4.960 4.340 -0.192 0.000 0.283 97 L C -0.820 176.192 176.870 0.237 0.000 1.013 97 L CA 0.168 55.121 54.840 0.189 0.000 0.816 97 L CB 1.504 43.612 42.059 0.081 0.000 1.236 97 L HN 0.581 nan 8.230 nan 0.000 0.419 98 S N 4.114 119.918 115.700 0.172 0.000 2.552 98 S HA 0.801 5.156 4.470 -0.192 0.000 0.314 98 S C -0.872 173.763 174.600 0.057 0.000 1.099 98 S CA -0.587 57.624 58.200 0.020 0.000 1.070 98 S CB 1.557 64.758 63.200 0.001 0.000 0.998 98 S HN 0.439 nan 8.310 nan 0.000 0.474 99 V N 2.813 122.751 119.914 0.040 0.000 2.735 99 V HA 0.544 4.549 4.120 -0.192 0.000 0.310 99 V C -0.211 175.933 176.094 0.083 0.000 1.061 99 V CA -1.139 61.236 62.300 0.125 0.000 0.913 99 V CB 1.980 33.911 31.823 0.180 0.000 1.005 99 V HN 0.686 nan 8.190 nan 0.000 0.428 100 K N 3.050 123.521 120.400 0.118 0.000 2.234 100 K HA 0.519 4.724 4.320 -0.192 0.000 0.282 100 K C -1.396 175.331 176.600 0.212 0.000 1.039 100 K CA -0.001 56.351 56.287 0.108 0.000 0.928 100 K CB 0.541 33.087 32.500 0.078 0.000 1.039 100 K HN 0.594 nan 8.250 nan 0.000 0.470 101 F N 5.235 125.194 119.950 0.014 0.000 2.941 101 F HA 0.432 4.844 4.527 -0.191 0.000 0.359 101 F C 0.518 176.324 175.800 0.011 0.000 1.231 101 F CA 0.537 58.550 58.000 0.021 0.000 1.089 101 F CB 0.877 39.891 39.000 0.025 0.000 1.407 101 F HN 0.828 nan 8.300 nan 0.000 0.538 102 G N 5.132 113.582 108.800 -0.584 0.000 2.561 102 G HA2 -0.427 3.417 3.960 -0.192 0.000 0.289 102 G HA3 -0.427 3.417 3.960 -0.192 0.000 0.289 102 G C 0.390 175.162 174.900 -0.213 0.000 1.169 102 G CA 0.721 45.538 45.100 -0.471 0.000 0.980 102 G HN 0.694 nan 8.290 nan 0.000 0.550 103 N N 2.126 120.731 118.700 -0.158 0.000 2.268 103 N HA 0.300 4.925 4.740 -0.192 0.000 0.204 103 N C -0.491 174.994 175.510 -0.042 0.000 1.124 103 N CA 0.476 53.477 53.050 -0.081 0.000 0.838 103 N CB 0.387 38.835 38.487 -0.065 0.000 0.994 103 N HN 0.431 nan 8.380 nan 0.000 0.489 104 D N -0.611 119.772 120.400 -0.028 0.000 2.450 104 D HA 0.389 4.914 4.640 -0.192 0.000 0.238 104 D C -0.669 175.648 176.300 0.028 0.000 1.020 104 D CA -0.469 53.542 54.000 0.020 0.000 1.010 104 D CB 2.553 43.392 40.800 0.064 0.000 1.342 104 D HN -0.341 nan 8.370 nan 0.000 0.530 105 V N 1.388 121.303 119.914 0.003 0.000 2.483 105 V HA 0.229 4.234 4.120 -0.192 0.000 0.297 105 V C -0.337 175.649 176.094 -0.180 0.000 1.027 105 V CA -0.690 61.560 62.300 -0.083 0.000 0.855 105 V CB 1.710 33.462 31.823 -0.118 0.000 0.995 105 V HN 0.331 nan 8.190 nan 0.000 0.424 106 Q N 4.003 123.697 119.800 -0.178 0.000 2.241 106 Q HA 0.488 4.713 4.340 -0.192 0.000 0.254 106 Q C -0.958 174.778 176.000 -0.440 0.000 0.917 106 Q CA -0.528 55.124 55.803 -0.251 0.000 0.919 106 Q CB 1.491 30.150 28.738 -0.132 0.000 1.237 106 Q HN 0.683 nan 8.270 nan 0.000 0.434 107 H N 2.331 121.218 119.070 -0.305 0.000 2.469 107 H HA 0.405 4.846 4.556 -0.191 0.000 0.342 107 H C -1.040 174.000 175.328 -0.480 0.000 1.115 107 H CA -0.303 55.612 56.048 -0.222 0.000 1.204 107 H CB 0.883 30.567 29.762 -0.130 0.000 1.492 107 H HN 0.463 nan 8.280 nan 0.000 0.499 108 F N 1.620 121.574 119.950 0.007 0.000 2.540 108 F HA 0.255 4.688 4.527 -0.156 0.000 0.317 108 F C 0.242 175.981 175.800 -0.101 0.000 1.104 108 F CA -1.128 56.802 58.000 -0.116 0.000 0.913 108 F CB 1.874 40.749 39.000 -0.208 0.000 1.170 108 F HN 0.310 nan 8.300 nan 0.000 0.450 109 K N 1.468 121.875 120.400 0.011 0.000 2.234 109 K HA 0.629 4.834 4.320 -0.192 0.000 0.282 109 K C -1.045 175.518 176.600 -0.061 0.000 1.039 109 K CA -0.712 55.561 56.287 -0.023 0.000 0.928 109 K CB 1.524 33.978 32.500 -0.076 0.000 1.039 109 K HN 0.386 nan 8.250 nan 0.000 0.470 110 V N 5.480 125.405 119.914 0.019 0.000 2.372 110 V HA 0.113 4.117 4.120 -0.192 0.000 0.261 110 V C 0.226 176.283 176.094 -0.061 0.000 1.055 110 V CA -0.497 61.820 62.300 0.028 0.000 0.930 110 V CB -0.122 31.835 31.823 0.224 0.000 1.031 110 V HN 0.632 nan 8.190 nan 0.000 0.479 111 L N 6.315 127.322 121.223 -0.359 0.000 2.421 111 L HA 0.632 4.857 4.340 -0.192 0.000 0.263 111 L C 0.351 176.901 176.870 -0.534 0.000 1.122 111 L CA -0.602 53.866 54.840 -0.621 0.000 0.804 111 L CB 0.683 41.992 42.059 -1.249 0.000 1.150 111 L HN 0.483 nan 8.230 nan 0.000 0.457 112 R N 0.816 121.147 120.500 -0.282 0.000 2.740 112 R HA 0.380 4.605 4.340 -0.192 0.000 0.282 112 R C -0.986 175.423 176.300 0.182 0.000 0.969 112 R CA -0.878 55.189 56.100 -0.055 0.000 0.918 112 R CB 1.768 32.010 30.300 -0.098 0.000 1.175 112 R HN 0.671 nan 8.270 nan 0.000 0.464 113 D N -0.153 120.385 120.400 0.229 0.000 2.539 113 D HA 0.175 4.699 4.640 -0.192 0.000 0.280 113 D C 1.144 177.480 176.300 0.060 0.000 1.208 113 D CA -0.388 53.720 54.000 0.180 0.000 1.088 113 D CB -0.107 40.749 40.800 0.094 0.000 1.149 113 D HN 0.419 nan 8.370 nan 0.000 0.596 114 G N -1.106 107.712 108.800 0.032 0.000 2.443 114 G HA2 0.016 3.860 3.960 -0.192 0.000 0.219 114 G HA3 0.016 3.860 3.960 -0.192 0.000 0.219 114 G C 1.299 176.199 174.900 0.000 0.000 1.131 114 G CA 0.884 45.991 45.100 0.012 0.000 0.775 114 G HN 0.624 nan 8.290 nan 0.000 0.547 115 A N -0.560 122.257 122.820 -0.005 0.000 2.218 115 A HA 0.488 4.693 4.320 -0.192 0.000 0.209 115 A C 1.900 179.471 177.584 -0.023 0.000 1.168 115 A CA 1.253 53.284 52.037 -0.010 0.000 0.804 115 A CB -0.248 18.746 19.000 -0.010 0.000 0.834 115 A HN 1.526 nan 8.150 nan 0.000 0.482 116 G N -0.452 108.319 108.800 -0.049 0.000 2.131 116 G HA2 -0.215 3.630 3.960 -0.192 0.000 0.223 116 G HA3 -0.215 3.630 3.960 -0.192 0.000 0.223 116 G C 0.058 174.808 174.900 -0.250 0.000 0.990 116 G CA 0.229 45.251 45.100 -0.131 0.000 0.671 116 G HN 0.540 nan 8.290 nan 0.000 0.521 117 K N -0.249 120.084 120.400 -0.112 0.000 2.237 117 K HA 0.500 4.705 4.320 -0.192 0.000 0.270 117 K C -0.289 176.311 176.600 0.001 0.000 1.015 117 K CA -0.342 55.929 56.287 -0.026 0.000 0.949 117 K CB 0.644 33.168 32.500 0.039 0.000 0.976 117 K HN 0.233 nan 8.250 nan 0.000 0.472 118 Y N 2.107 122.543 120.300 0.226 0.000 2.334 118 Y HA 0.395 4.833 4.550 -0.187 0.000 0.328 118 Y C 0.050 176.195 175.900 0.409 0.000 1.130 118 Y CA -0.649 57.602 58.100 0.252 0.000 1.163 118 Y CB 0.642 39.209 38.460 0.179 0.000 1.207 118 Y HN 0.481 nan 8.280 nan 0.000 0.471 119 F N -0.798 119.308 119.950 0.260 0.000 2.713 119 F HA 0.606 5.010 4.527 -0.206 0.000 0.311 119 F C -1.211 174.653 175.800 0.106 0.000 1.141 119 F CA -1.166 56.958 58.000 0.206 0.000 0.939 119 F CB 1.012 40.071 39.000 0.098 0.000 1.325 119 F HN 0.293 nan 8.300 nan 0.000 0.453 120 L N -0.671 120.685 121.223 0.222 0.000 2.526 120 L HA 0.304 4.529 4.340 -0.192 0.000 0.210 120 L C 0.600 177.323 176.870 -0.245 0.000 1.048 120 L CA 0.449 55.168 54.840 -0.203 0.000 0.852 120 L CB 0.336 42.154 42.059 -0.402 0.000 1.128 120 L HN 0.810 nan 8.230 nan 0.000 0.482 121 W N -1.381 120.161 121.300 0.403 0.000 4.409 121 W HA 0.178 4.708 4.660 -0.216 0.000 0.188 121 W C 1.763 178.475 176.519 0.322 0.000 2.080 121 W CA 0.520 58.071 57.345 0.342 0.000 2.369 121 W CB 0.037 29.627 29.460 0.218 0.000 1.412 121 W HN -0.275 nan 8.180 nan 0.000 0.720 122 V N -2.591 117.576 119.914 0.421 0.000 3.058 122 V HA 0.294 4.298 4.120 -0.192 0.000 0.233 122 V C 0.448 176.473 176.094 -0.115 0.000 1.255 122 V CA -0.184 62.159 62.300 0.071 0.000 1.267 122 V CB -0.738 31.125 31.823 0.067 0.000 1.049 122 V HN -0.144 nan 8.190 nan 0.000 0.486 123 V N 4.518 124.413 119.914 -0.031 0.000 2.479 123 V HA 0.284 4.289 4.120 -0.192 0.000 0.281 123 V C 0.254 176.054 176.094 -0.489 0.000 1.031 123 V CA -0.169 61.951 62.300 -0.301 0.000 1.038 123 V CB -0.024 31.576 31.823 -0.372 0.000 0.981 123 V HN 0.778 nan 8.190 nan 0.000 0.478 124 K N 4.239 124.211 120.400 -0.714 0.000 2.156 124 K HA 0.800 5.004 4.320 -0.192 0.000 0.250 124 K C -1.418 174.535 176.600 -1.079 0.000 0.955 124 K CA -0.677 55.230 56.287 -0.634 0.000 0.855 124 K CB 1.882 34.224 32.500 -0.263 0.000 1.101 124 K HN 0.333 nan 8.250 nan 0.000 0.434 125 F N 0.139 120.144 119.950 0.093 0.000 2.603 125 F HA 0.325 4.855 4.527 0.005 0.000 0.317 125 F C 1.024 176.933 175.800 0.182 0.000 1.066 125 F CA -1.197 56.855 58.000 0.087 0.000 0.941 125 F CB 1.554 40.587 39.000 0.055 0.000 1.291 125 F HN 0.506 nan 8.300 nan 0.000 0.472 126 N N 0.122 119.008 118.700 0.309 0.000 2.512 126 N HA -0.031 4.593 4.740 -0.192 0.000 0.183 126 N C -0.145 175.562 175.510 0.328 0.000 1.073 126 N CA 0.633 53.837 53.050 0.258 0.000 0.911 126 N CB 0.124 38.709 38.487 0.163 0.000 0.964 126 N HN 0.617 nan 8.380 nan 0.000 0.447 127 S N -1.804 114.074 115.700 0.298 0.000 2.596 127 S HA 0.392 4.747 4.470 -0.192 0.000 0.270 127 S C 0.688 175.142 174.600 -0.243 0.000 1.155 127 S CA -0.805 57.420 58.200 0.042 0.000 0.827 127 S CB 0.915 64.138 63.200 0.037 0.000 1.130 127 S HN -0.077 nan 8.310 nan 0.000 0.467 128 L N 1.372 122.232 121.223 -0.604 0.000 2.093 128 L HA -0.015 4.210 4.340 -0.192 0.000 0.208 128 L C 2.644 179.362 176.870 -0.253 0.000 1.085 128 L CA 1.492 56.010 54.840 -0.536 0.000 0.755 128 L CB -0.649 41.111 42.059 -0.499 0.000 0.904 128 L HN 0.888 nan 8.230 nan 0.000 0.435 129 N N -0.034 118.641 118.700 -0.042 0.000 2.104 129 N HA -0.237 4.388 4.740 -0.192 0.000 0.190 129 N C 1.715 177.166 175.510 -0.099 0.000 1.024 129 N CA 1.355 54.447 53.050 0.070 0.000 0.853 129 N CB 0.141 38.721 38.487 0.156 0.000 1.008 129 N HN 0.360 nan 8.380 nan 0.000 0.424 130 E N -0.079 120.052 120.200 -0.116 0.000 2.152 130 E HA -0.135 4.100 4.350 -0.192 0.000 0.192 130 E C 1.846 178.051 176.600 -0.658 0.000 0.983 130 E CA 0.328 56.598 56.400 -0.216 0.000 0.818 130 E CB 0.051 29.750 29.700 -0.002 0.000 0.758 130 E HN 0.294 nan 8.360 nan 0.000 0.467 131 L N 0.526 121.382 121.223 -0.611 0.000 2.027 131 L HA -0.133 4.091 4.340 -0.192 0.000 0.206 131 L C 2.138 178.760 176.870 -0.413 0.000 1.074 131 L CA 1.379 55.815 54.840 -0.672 0.000 0.745 131 L CB -0.345 41.619 42.059 -0.158 0.000 0.898 131 L HN -0.053 nan 8.230 nan 0.000 0.433 132 V N 0.013 119.651 119.914 -0.461 0.000 2.295 132 V HA -0.284 3.721 4.120 -0.192 0.000 0.246 132 V C 2.265 178.106 176.094 -0.421 0.000 1.049 132 V CA 2.052 64.008 62.300 -0.574 0.000 1.024 132 V CB -0.724 30.513 31.823 -0.977 0.000 0.648 132 V HN 0.461 nan 8.190 nan 0.000 0.447 133 D N -1.280 118.933 120.400 -0.312 0.000 2.144 133 D HA -0.191 4.333 4.640 -0.192 0.000 0.199 133 D C 1.882 178.079 176.300 -0.171 0.000 0.984 133 D CA 1.398 55.288 54.000 -0.183 0.000 0.834 133 D CB -0.281 40.463 40.800 -0.092 0.000 0.955 133 D HN 0.610 nan 8.370 nan 0.000 0.465 134 Y N 1.067 121.117 120.300 -0.417 0.000 2.200 134 Y HA -0.182 4.154 4.550 -0.356 0.000 0.290 134 Y C 2.000 177.670 175.900 -0.384 0.000 1.137 134 Y CA 1.552 59.404 58.100 -0.415 0.000 1.163 134 Y CB -0.224 37.834 38.460 -0.670 0.000 0.988 134 Y HN 0.120 nan 8.280 nan 0.000 0.518 135 H N 0.352 119.287 119.070 -0.226 0.000 2.556 135 H HA 0.099 4.575 4.556 -0.133 0.000 0.268 135 H C 1.681 176.856 175.328 -0.255 0.000 0.996 135 H CA 0.651 56.531 56.048 -0.279 0.000 1.157 135 H CB 0.139 29.725 29.762 -0.292 0.000 1.355 135 H HN 0.480 nan 8.280 nan 0.000 0.597 136 R N 0.034 120.440 120.500 -0.156 0.000 2.200 136 R HA -0.019 4.206 4.340 -0.192 0.000 0.208 136 R C 1.804 178.101 176.300 -0.004 0.000 1.033 136 R CA 1.146 57.198 56.100 -0.080 0.000 1.000 136 R CB 0.377 30.622 30.300 -0.091 0.000 0.906 136 R HN 0.186 nan 8.270 nan 0.000 0.462 137 S N -1.642 114.008 115.700 -0.083 0.000 2.578 137 S HA 0.156 4.511 4.470 -0.192 0.000 0.228 137 S C 0.338 174.941 174.600 0.005 0.000 1.022 137 S CA -0.453 57.678 58.200 -0.115 0.000 0.967 137 S CB 0.968 64.054 63.200 -0.191 0.000 0.914 137 S HN -0.118 nan 8.310 nan 0.000 0.515 138 T N 2.023 116.533 114.554 -0.073 0.000 2.881 138 T HA 0.515 4.750 4.350 -0.192 0.000 0.290 138 T C -0.514 174.135 174.700 -0.086 0.000 1.000 138 T CA -0.404 61.617 62.100 -0.132 0.000 0.978 138 T CB 1.770 70.242 68.868 -0.660 0.000 0.997 138 T HN 0.205 nan 8.240 nan 0.000 0.443 139 S N 1.467 117.010 115.700 -0.263 0.000 2.558 139 S HA 0.048 4.402 4.470 -0.192 0.000 0.288 139 S C 1.713 176.235 174.600 -0.130 0.000 1.318 139 S CA -0.343 57.566 58.200 -0.484 0.000 1.056 139 S CB 0.174 63.028 63.200 -0.575 0.000 0.853 139 S HN 0.624 nan 8.310 nan 0.000 0.505 140 V N 2.602 122.366 119.914 -0.250 0.000 2.951 140 V HA 0.223 4.228 4.120 -0.192 0.000 0.255 140 V C 0.986 177.023 176.094 -0.096 0.000 1.088 140 V CA 0.780 62.843 62.300 -0.395 0.000 1.109 140 V CB -0.564 30.724 31.823 -0.892 0.000 0.724 140 V HN 0.636 nan 8.190 nan 0.000 0.471 141 S N -0.181 115.498 115.700 -0.035 0.000 2.549 141 S HA 0.517 4.871 4.470 -0.192 0.000 0.297 141 S C 0.679 175.222 174.600 -0.095 0.000 1.115 141 S CA -0.740 57.542 58.200 0.137 0.000 1.059 141 S CB 1.730 64.942 63.200 0.020 0.000 1.046 141 S HN 0.439 nan 8.310 nan 0.000 0.506 142 R N 1.972 122.390 120.500 -0.137 0.000 2.312 142 R HA 0.239 4.463 4.340 -0.192 0.000 0.205 142 R C 0.501 176.693 176.300 -0.180 0.000 0.904 142 R CA 0.103 56.019 56.100 -0.307 0.000 1.052 142 R CB 0.067 30.042 30.300 -0.542 0.000 1.014 142 R HN 0.538 nan 8.270 nan 0.000 0.503 143 N N 0.063 118.688 118.700 -0.124 0.000 2.348 143 N HA 0.042 4.667 4.740 -0.192 0.000 0.183 143 N C -0.265 175.152 175.510 -0.155 0.000 1.094 143 N CA 0.553 53.535 53.050 -0.112 0.000 0.885 143 N CB 0.812 39.255 38.487 -0.074 0.000 1.065 143 N HN 0.084 nan 8.380 nan 0.000 0.472 144 Q N -0.414 119.245 119.800 -0.235 0.000 2.501 144 Q HA 0.373 4.598 4.340 -0.192 0.000 0.288 144 Q C -1.126 174.683 176.000 -0.318 0.000 1.051 144 Q CA -0.602 55.014 55.803 -0.312 0.000 0.788 144 Q CB 1.638 29.971 28.738 -0.674 0.000 1.469 144 Q HN -0.142 nan 8.270 nan 0.000 0.416 145 Q N 1.456 121.098 119.800 -0.264 0.000 2.441 145 Q HA 0.391 4.616 4.340 -0.192 0.000 0.234 145 Q C -0.856 174.870 176.000 -0.456 0.000 1.078 145 Q CA 0.215 55.794 55.803 -0.373 0.000 0.907 145 Q CB 0.086 28.769 28.738 -0.093 0.000 1.269 145 Q HN 0.534 nan 8.270 nan 0.000 0.502 146 I N 3.108 123.301 120.570 -0.628 0.000 2.382 146 I HA 0.351 4.405 4.170 -0.192 0.000 0.285 146 I C -0.578 175.201 176.117 -0.563 0.000 1.007 146 I CA -0.641 60.422 61.300 -0.396 0.000 1.142 146 I CB 0.752 38.612 38.000 -0.233 0.000 1.289 146 I HN 0.232 nan 8.210 nan 0.000 0.453 147 F N 5.775 125.701 119.950 -0.040 0.000 2.436 147 F HA 0.467 4.852 4.527 -0.236 0.000 0.340 147 F C 0.304 176.046 175.800 -0.098 0.000 1.113 147 F CA -0.822 57.126 58.000 -0.086 0.000 1.022 147 F CB 1.201 40.157 39.000 -0.072 0.000 1.128 147 F HN 0.164 nan 8.300 nan 0.000 0.466 148 L N 4.941 126.121 121.223 -0.073 0.000 2.455 148 L HA 0.335 4.560 4.340 -0.192 0.000 0.272 148 L C 0.078 176.945 176.870 -0.005 0.000 1.174 148 L CA 0.025 54.703 54.840 -0.269 0.000 0.869 148 L CB 0.257 41.756 42.059 -0.932 0.000 1.130 148 L HN 0.736 nan 8.230 nan 0.000 0.474 149 R N 0.785 121.436 120.500 0.252 0.000 2.725 149 R HA 0.471 4.696 4.340 -0.192 0.000 0.277 149 R C -1.428 175.148 176.300 0.460 0.000 0.987 149 R CA -1.103 55.180 56.100 0.306 0.000 0.901 149 R CB 1.500 31.914 30.300 0.190 0.000 1.207 149 R HN 0.297 nan 8.270 nan 0.000 0.463 150 D N 2.910 123.522 120.400 0.352 0.000 2.472 150 D HA 0.089 4.614 4.640 -0.192 0.000 0.237 150 D C 0.691 177.084 176.300 0.155 0.000 1.141 150 D CA 0.053 54.192 54.000 0.232 0.000 0.875 150 D CB 0.617 41.545 40.800 0.212 0.000 1.192 150 D HN 0.515 nan 8.370 nan 0.000 0.450 151 I N -1.726 118.892 120.570 0.081 0.000 2.779 151 I HA 0.128 4.182 4.170 -0.192 0.000 0.285 151 I C 0.332 176.517 176.117 0.113 0.000 1.134 151 I CA -0.316 61.041 61.300 0.095 0.000 1.398 151 I CB 0.467 38.509 38.000 0.070 0.000 1.404 151 I HN 0.087 nan 8.210 nan 0.000 0.587 152 E N 5.111 125.380 120.200 0.115 0.000 1.996 152 E HA 0.130 4.365 4.350 -0.192 0.000 0.280 152 E C -0.653 176.001 176.600 0.089 0.000 1.092 152 E CA -0.542 55.920 56.400 0.104 0.000 0.862 152 E CB 0.664 30.432 29.700 0.114 0.000 1.066 152 E HN 0.505 nan 8.360 nan 0.000 0.396 153 Q N 1.174 121.024 119.800 0.083 0.000 2.394 153 Q HA 0.131 4.356 4.340 -0.192 0.000 0.248 153 Q C 0.054 176.088 176.000 0.057 0.000 0.992 153 Q CA -0.149 55.699 55.803 0.076 0.000 0.888 153 Q CB 1.156 29.927 28.738 0.056 0.000 1.257 153 Q HN 0.295 nan 8.270 nan 0.000 0.462 154 V N 4.797 124.742 119.914 0.053 0.000 2.427 154 V HA 0.105 4.109 4.120 -0.192 0.000 0.268 154 V C -1.114 174.995 176.094 0.026 0.000 1.046 154 V CA -0.969 61.354 62.300 0.038 0.000 0.970 154 V CB 0.098 31.944 31.823 0.038 0.000 1.001 154 V HN 0.743 nan 8.190 nan 0.000 0.476 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.108 63.100 0.014 0.000 0.800 155 P CB 0.000 31.709 31.700 0.015 0.000 0.726