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 3imj_1_B DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDIEQVP 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.437 176.600 -0.272 0.000 0.988 56 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 56 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 57 P HA 0.291 nan 4.420 nan 0.000 0.278 57 P C -1.097 175.993 177.300 -0.350 0.000 1.238 57 P CA -0.342 62.572 63.100 -0.309 0.000 0.794 57 P CB 0.506 32.077 31.700 -0.215 0.000 0.955 58 H N 3.255 122.090 119.070 -0.393 0.000 2.929 58 H HA 0.036 5.603 4.556 1.684 0.000 0.317 58 H C -1.291 173.722 175.328 -0.524 0.000 1.031 58 H CA -1.104 54.587 56.048 -0.596 0.000 1.466 58 H CB 0.460 29.455 29.762 -1.279 0.000 1.482 58 H HN 0.366 nan 8.280 nan 0.000 0.561 59 P HA -0.044 nan 4.420 nan 0.000 0.249 59 P C 0.817 178.141 177.300 0.040 0.000 1.241 59 P CA 0.569 63.632 63.100 -0.062 0.000 0.781 59 P CB -0.019 31.718 31.700 0.062 0.000 1.088 60 W N -2.596 118.715 121.300 0.019 0.000 2.998 60 W HA 0.351 6.002 4.660 1.653 0.000 0.336 60 W C -0.525 176.119 176.519 0.208 0.000 1.112 60 W CA -0.608 56.719 57.345 -0.030 0.000 1.682 60 W CB -0.617 28.597 29.460 -0.410 0.000 1.065 60 W HN -0.236 nan 8.180 nan 0.000 0.570 61 F N 1.855 121.802 119.950 -0.004 0.000 2.391 61 F HA 0.364 5.867 4.527 1.627 0.000 0.359 61 F C -0.204 175.594 175.800 -0.005 0.000 1.122 61 F CA -0.950 57.100 58.000 0.084 0.000 1.120 61 F CB 0.614 39.519 39.000 -0.158 0.000 1.142 61 F HN -0.280 nan 8.300 nan 0.000 0.483 62 F N 3.845 123.598 119.950 -0.328 0.000 2.661 62 F HA 0.345 5.874 4.527 1.670 0.000 0.306 62 F C 1.335 176.949 175.800 -0.310 0.000 1.094 62 F CA 0.310 58.179 58.000 -0.219 0.000 1.254 62 F CB -0.066 38.864 39.000 -0.117 0.000 1.040 62 F HN 0.759 nan 8.300 nan 0.000 0.562 63 G N 0.994 109.432 108.800 -0.604 0.000 2.596 63 G HA2 -0.398 4.571 3.960 1.681 0.000 0.295 63 G HA3 -0.398 4.571 3.960 1.681 0.000 0.295 63 G C 0.579 175.402 174.900 -0.128 0.000 1.240 63 G CA -0.001 44.906 45.100 -0.321 0.000 0.985 63 G HN 0.260 nan 8.290 nan 0.000 0.555 64 K N 0.683 121.074 120.400 -0.014 0.000 3.006 64 K HA 0.414 5.743 4.320 1.681 0.000 0.262 64 K C 0.690 177.293 176.600 0.004 0.000 1.289 64 K CA -0.328 55.955 56.287 -0.005 0.000 1.245 64 K CB -0.562 31.943 32.500 0.008 0.000 1.614 64 K HN 0.409 nan 8.250 nan 0.000 0.322 65 I N 2.281 122.856 120.570 0.009 0.000 2.441 65 I HA 0.174 5.352 4.170 1.681 0.000 0.287 65 I C -2.193 173.920 176.117 -0.006 0.000 1.049 65 I CA -2.364 58.950 61.300 0.024 0.000 1.381 65 I CB 0.995 39.031 38.000 0.059 0.000 1.409 65 I HN 0.206 nan 8.210 nan 0.000 0.523 66 P HA 0.041 nan 4.420 nan 0.000 0.268 66 P C 0.166 177.446 177.300 -0.034 0.000 1.208 66 P CA -0.052 63.033 63.100 -0.025 0.000 0.777 66 P CB 0.479 32.167 31.700 -0.019 0.000 0.875 67 R N 2.827 123.290 120.500 -0.062 0.000 2.091 67 R HA -0.214 5.135 4.340 1.681 0.000 0.238 67 R C 1.753 178.027 176.300 -0.043 0.000 1.136 67 R CA 2.104 58.146 56.100 -0.097 0.000 0.959 67 R CB -0.834 29.338 30.300 -0.214 0.000 0.856 67 R HN 0.547 nan 8.270 nan 0.000 0.437 68 A N 0.872 123.668 122.820 -0.040 0.000 2.015 68 A HA -0.104 5.224 4.320 1.681 0.000 0.219 68 A C 2.027 179.609 177.584 -0.003 0.000 1.163 68 A CA 1.029 53.059 52.037 -0.012 0.000 0.646 68 A CB -0.309 18.680 19.000 -0.019 0.000 0.806 68 A HN 0.152 nan 8.150 nan 0.000 0.448 69 K N 0.037 120.429 120.400 -0.012 0.000 2.062 69 K HA 0.047 5.376 4.320 1.681 0.000 0.205 69 K C 2.173 178.749 176.600 -0.040 0.000 1.051 69 K CA 1.248 57.524 56.287 -0.018 0.000 0.941 69 K CB -0.501 31.991 32.500 -0.013 0.000 0.719 69 K HN 0.372 nan 8.250 nan 0.000 0.440 70 A N 1.223 124.019 122.820 -0.040 0.000 1.933 70 A HA -0.161 5.167 4.320 1.681 0.000 0.218 70 A C 1.993 179.560 177.584 -0.028 0.000 1.175 70 A CA 1.578 53.572 52.037 -0.071 0.000 0.628 70 A CB -0.346 18.649 19.000 -0.008 0.000 0.814 70 A HN 0.424 nan 8.150 nan 0.000 0.444 71 E N -0.708 119.516 120.200 0.040 0.000 2.072 71 E HA -0.190 5.169 4.350 1.681 0.000 0.191 71 E C 2.122 178.722 176.600 0.001 0.000 0.985 71 E CA 1.016 57.442 56.400 0.044 0.000 0.801 71 E CB -0.136 29.620 29.700 0.093 0.000 0.750 71 E HN 0.739 nan 8.360 nan 0.000 0.452 72 E N 0.993 121.189 120.200 -0.006 0.000 2.051 72 E HA -0.232 5.127 4.350 1.681 0.000 0.192 72 E C 2.108 178.695 176.600 -0.021 0.000 0.991 72 E CA 1.014 57.408 56.400 -0.010 0.000 0.799 72 E CB -0.067 29.628 29.700 -0.007 0.000 0.748 72 E HN 0.214 nan 8.360 nan 0.000 0.449 73 M N 0.380 119.953 119.600 -0.045 0.000 2.067 73 M HA -0.160 5.329 4.480 1.681 0.000 0.260 73 M C 2.288 178.551 176.300 -0.062 0.000 1.069 73 M CA 1.385 56.648 55.300 -0.063 0.000 1.117 73 M CB -0.019 32.500 32.600 -0.135 0.000 1.334 73 M HN 0.129 nan 8.290 nan 0.000 0.407 74 L N -0.128 121.047 121.223 -0.080 0.000 2.201 74 L HA -0.123 5.226 4.340 1.681 0.000 0.212 74 L C 2.583 179.431 176.870 -0.037 0.000 1.105 74 L CA 1.187 55.986 54.840 -0.068 0.000 0.775 74 L CB -0.669 41.341 42.059 -0.082 0.000 0.913 74 L HN 0.486 nan 8.230 nan 0.000 0.440 75 S N -0.740 114.945 115.700 -0.026 0.000 2.481 75 S HA -0.107 5.372 4.470 1.681 0.000 0.231 75 S C 1.726 176.324 174.600 -0.005 0.000 0.996 75 S CA 0.495 58.686 58.200 -0.015 0.000 0.942 75 S CB -0.148 63.045 63.200 -0.011 0.000 0.768 75 S HN 0.408 nan 8.310 nan 0.000 0.520 76 K N 0.437 120.838 120.400 0.001 0.000 2.393 76 K HA 0.204 5.532 4.320 1.681 0.000 0.193 76 K C 0.366 176.988 176.600 0.037 0.000 1.026 76 K CA 0.051 56.347 56.287 0.015 0.000 1.064 76 K CB 0.145 32.654 32.500 0.015 0.000 0.833 76 K HN 0.394 nan 8.250 nan 0.000 0.521 77 Q N 0.780 120.604 119.800 0.040 0.000 2.340 77 Q HA 0.068 5.417 4.340 1.681 0.000 0.249 77 Q C 0.814 176.886 176.000 0.120 0.000 0.957 77 Q CA 0.323 56.184 55.803 0.096 0.000 0.882 77 Q CB 1.535 30.304 28.738 0.052 0.000 1.235 77 Q HN 0.134 nan 8.270 nan 0.000 0.439 78 R N 1.451 122.088 120.500 0.228 0.000 2.066 78 R HA -0.060 5.289 4.340 1.681 0.000 0.224 78 R C 0.458 176.893 176.300 0.225 0.000 1.122 78 R CA 0.561 56.772 56.100 0.185 0.000 0.974 78 R CB 0.156 30.538 30.300 0.136 0.000 0.871 78 R HN 0.671 nan 8.270 nan 0.000 0.435 79 H N 0.439 119.541 119.070 0.053 0.000 2.548 79 H HA 0.223 5.789 4.556 1.682 0.000 0.331 79 H C -0.928 174.457 175.328 0.097 0.000 1.093 79 H CA -0.880 55.212 56.048 0.073 0.000 1.367 79 H CB 0.315 30.130 29.762 0.089 0.000 1.455 79 H HN -0.028 nan 8.280 nan 0.000 0.519 80 D N 1.652 122.123 120.400 0.119 0.000 2.389 80 D HA 0.276 5.925 4.640 1.681 0.000 0.247 80 D C 1.383 177.750 176.300 0.112 0.000 1.128 80 D CA 1.497 55.576 54.000 0.131 0.000 0.884 80 D CB 1.093 42.037 40.800 0.239 0.000 1.194 80 D HN 0.949 nan 8.370 nan 0.000 0.441 81 G N 1.262 110.110 108.800 0.081 0.000 2.195 81 G HA2 -0.186 4.783 3.960 1.681 0.000 0.224 81 G HA3 -0.186 4.783 3.960 1.681 0.000 0.224 81 G C 0.496 175.427 174.900 0.053 0.000 0.990 81 G CA 0.068 45.200 45.100 0.053 0.000 0.639 81 G HN 0.831 nan 8.290 nan 0.000 0.514 82 A N 0.471 123.205 122.820 -0.142 0.000 2.548 82 A HA 0.625 5.954 4.320 1.681 0.000 0.247 82 A C 0.130 177.774 177.584 0.099 0.000 1.067 82 A CA 1.063 52.983 52.037 -0.195 0.000 0.757 82 A CB -0.421 18.280 19.000 -0.499 0.000 0.996 82 A HN 1.820 nan 8.150 nan 0.000 0.504 83 F N 1.058 120.972 119.950 -0.060 0.000 2.726 83 F HA 0.840 6.367 4.527 1.665 0.000 0.324 83 F C -1.155 174.665 175.800 0.033 0.000 1.140 83 F CA -1.501 56.475 58.000 -0.039 0.000 0.964 83 F CB 1.407 40.364 39.000 -0.071 0.000 1.399 83 F HN 0.673 nan 8.300 nan 0.000 0.491 84 L N 0.353 121.531 121.223 -0.075 0.000 2.612 84 L HA 0.651 6.000 4.340 1.681 0.000 0.256 84 L C -2.155 174.821 176.870 0.176 0.000 0.949 84 L CA -0.937 53.866 54.840 -0.062 0.000 0.867 84 L CB 1.756 43.655 42.059 -0.267 0.000 1.417 84 L HN 0.655 nan 8.230 nan 0.000 0.414 85 I N 2.373 123.126 120.570 0.305 0.000 2.354 85 I HA 0.616 5.795 4.170 1.681 0.000 0.292 85 I C -0.084 176.111 176.117 0.131 0.000 0.989 85 I CA -0.228 61.253 61.300 0.302 0.000 1.188 85 I CB 1.597 39.894 38.000 0.496 0.000 1.342 85 I HN 0.922 nan 8.210 nan 0.000 0.457 86 R N 4.185 124.757 120.500 0.120 0.000 2.854 86 R HA 0.643 5.991 4.340 1.681 0.000 0.271 86 R C -0.899 175.475 176.300 0.123 0.000 0.994 86 R CA -0.945 55.162 56.100 0.011 0.000 0.945 86 R CB 1.818 32.127 30.300 0.016 0.000 1.194 86 R HN 0.390 nan 8.270 nan 0.000 0.476 87 E N 1.328 121.543 120.200 0.027 0.000 2.223 87 E HA 0.066 5.424 4.350 1.681 0.000 0.282 87 E C -0.455 176.106 176.600 -0.065 0.000 1.046 87 E CA -0.354 56.021 56.400 -0.042 0.000 0.857 87 E CB 1.544 31.208 29.700 -0.059 0.000 1.055 87 E HN 0.483 nan 8.360 nan 0.000 0.409 88 S N 2.504 118.147 115.700 -0.094 0.000 2.561 88 S HA -0.103 5.376 4.470 1.681 0.000 0.294 88 S C 0.987 175.541 174.600 -0.075 0.000 1.294 88 S CA 0.245 58.402 58.200 -0.072 0.000 1.055 88 S CB 0.517 63.672 63.200 -0.076 0.000 0.819 88 S HN 0.516 nan 8.310 nan 0.000 0.503 89 E N 1.886 122.045 120.200 -0.068 0.000 2.057 89 E HA -0.063 5.295 4.350 1.681 0.000 0.190 89 E C 2.274 178.837 176.600 -0.062 0.000 0.969 89 E CA 1.129 57.491 56.400 -0.064 0.000 0.812 89 E CB -0.183 29.475 29.700 -0.071 0.000 0.777 89 E HN 0.876 nan 8.360 nan 0.000 0.455 90 S N 0.607 116.268 115.700 -0.066 0.000 2.406 90 S HA 0.049 5.527 4.470 1.681 0.000 0.228 90 S C 1.042 175.609 174.600 -0.055 0.000 1.020 90 S CA 0.486 58.651 58.200 -0.059 0.000 0.965 90 S CB 0.224 63.386 63.200 -0.062 0.000 0.798 90 S HN 0.166 nan 8.310 nan 0.000 0.488 91 A N 2.702 125.485 122.820 -0.062 0.000 2.536 91 A HA 0.697 6.026 4.320 1.681 0.000 0.329 91 A C -2.994 174.542 177.584 -0.081 0.000 1.321 91 A CA -1.873 50.126 52.037 -0.063 0.000 0.804 91 A CB 0.448 19.412 19.000 -0.061 0.000 1.126 91 A HN 0.215 nan 8.150 nan 0.000 0.480 92 P HA 0.283 nan 4.420 nan 0.000 0.264 92 P C 1.189 178.430 177.300 -0.098 0.000 1.193 92 P CA 1.918 64.970 63.100 -0.080 0.000 0.763 92 P CB 0.873 32.541 31.700 -0.053 0.000 0.810 93 G N 1.499 110.214 108.800 -0.142 0.000 2.176 93 G HA2 -0.182 4.786 3.960 1.681 0.000 0.253 93 G HA3 -0.182 4.786 3.960 1.681 0.000 0.253 93 G C 0.079 174.807 174.900 -0.285 0.000 0.979 93 G CA -0.124 44.877 45.100 -0.166 0.000 0.641 93 G HN 0.501 nan 8.290 nan 0.000 0.530 94 D N -0.667 119.546 120.400 -0.312 0.000 2.494 94 D HA 0.770 6.418 4.640 1.681 0.000 0.259 94 D C 0.056 176.024 176.300 -0.553 0.000 1.109 94 D CA -0.265 53.548 54.000 -0.311 0.000 1.040 94 D CB 0.850 41.588 40.800 -0.103 0.000 1.175 94 D HN 0.053 nan 8.370 nan 0.000 0.584 95 F N -0.411 119.616 119.950 0.128 0.000 2.579 95 F HA 0.533 5.373 4.527 0.520 0.000 0.324 95 F C 0.408 176.260 175.800 0.086 0.000 1.058 95 F CA -0.587 57.495 58.000 0.136 0.000 0.944 95 F CB 1.861 40.993 39.000 0.220 0.000 1.245 95 F HN -0.065 nan 8.300 nan 0.000 0.477 96 S N 1.643 117.509 115.700 0.276 0.000 2.541 96 S HA 0.646 6.125 4.470 1.681 0.000 0.280 96 S C -1.784 172.940 174.600 0.207 0.000 1.112 96 S CA -0.551 57.760 58.200 0.184 0.000 0.925 96 S CB 2.084 65.352 63.200 0.113 0.000 1.067 96 S HN 0.498 nan 8.310 nan 0.000 0.479 97 L N 2.713 124.057 121.223 0.201 0.000 2.305 97 L HA 0.706 6.054 4.340 1.681 0.000 0.284 97 L C -0.788 176.235 176.870 0.256 0.000 1.013 97 L CA 0.169 55.124 54.840 0.191 0.000 0.819 97 L CB 1.347 43.441 42.059 0.058 0.000 1.227 97 L HN 0.560 nan 8.230 nan 0.000 0.417 98 S N 4.126 119.945 115.700 0.197 0.000 2.449 98 S HA 0.830 6.308 4.470 1.681 0.000 0.310 98 S C -0.852 173.794 174.600 0.077 0.000 1.096 98 S CA -0.589 57.663 58.200 0.087 0.000 1.095 98 S CB 1.623 64.870 63.200 0.079 0.000 1.007 98 S HN 0.446 nan 8.310 nan 0.000 0.474 99 V N 3.092 123.035 119.914 0.048 0.000 2.709 99 V HA 0.482 5.611 4.120 1.681 0.000 0.308 99 V C -0.056 176.065 176.094 0.044 0.000 1.062 99 V CA -1.033 61.319 62.300 0.087 0.000 0.901 99 V CB 1.939 33.835 31.823 0.121 0.000 1.003 99 V HN 0.744 nan 8.190 nan 0.000 0.425 100 K N 3.097 123.521 120.400 0.039 0.000 2.249 100 K HA 0.511 5.839 4.320 1.681 0.000 0.280 100 K C -1.658 175.040 176.600 0.164 0.000 1.033 100 K CA -0.257 56.055 56.287 0.043 0.000 0.946 100 K CB 0.782 33.271 32.500 -0.018 0.000 1.005 100 K HN 0.682 nan 8.250 nan 0.000 0.469 101 F N 2.526 122.454 119.950 -0.036 0.000 3.051 101 F HA 0.219 5.755 4.527 1.682 0.000 0.363 101 F C 0.003 175.792 175.800 -0.019 0.000 1.257 101 F CA -0.204 57.782 58.000 -0.023 0.000 1.126 101 F CB 1.140 40.131 39.000 -0.015 0.000 1.476 101 F HN 0.832 nan 8.300 nan 0.000 0.576 102 G N 5.990 114.522 108.800 -0.446 0.000 2.186 102 G HA2 -0.341 4.628 3.960 1.681 0.000 0.229 102 G HA3 -0.341 4.628 3.960 1.681 0.000 0.229 102 G C 0.568 175.343 174.900 -0.210 0.000 0.553 102 G CA 1.241 46.111 45.100 -0.384 0.000 1.032 102 G HN 2.126 nan 8.290 nan 0.000 0.354 103 N N -1.182 117.450 118.700 -0.114 0.000 2.857 103 N HA -0.254 5.494 4.740 1.681 0.000 0.242 103 N C -0.224 175.263 175.510 -0.039 0.000 0.983 103 N CA 2.075 55.087 53.050 -0.064 0.000 0.934 103 N CB -0.982 37.469 38.487 -0.060 0.000 1.115 103 N HN 0.771 nan 8.380 nan 0.000 0.593 104 D N -0.800 119.581 120.400 -0.031 0.000 2.527 104 D HA 0.577 6.225 4.640 1.681 0.000 0.233 104 D C -1.223 175.080 176.300 0.005 0.000 1.063 104 D CA -0.567 53.434 54.000 0.001 0.000 0.880 104 D CB 2.273 43.095 40.800 0.036 0.000 1.457 104 D HN 0.051 nan 8.370 nan 0.000 0.475 105 V N 3.225 123.119 119.914 -0.034 0.000 2.376 105 V HA 0.295 5.423 4.120 1.681 0.000 0.287 105 V C -0.115 175.830 176.094 -0.249 0.000 1.015 105 V CA -0.692 61.536 62.300 -0.119 0.000 0.834 105 V CB 1.490 33.230 31.823 -0.139 0.000 1.001 105 V HN 0.434 nan 8.190 nan 0.000 0.428 106 Q N 4.090 123.768 119.800 -0.204 0.000 2.243 106 Q HA 0.459 5.807 4.340 1.681 0.000 0.252 106 Q C -0.890 174.862 176.000 -0.413 0.000 0.909 106 Q CA -0.516 55.129 55.803 -0.263 0.000 0.922 106 Q CB 1.482 30.145 28.738 -0.124 0.000 1.215 106 Q HN 0.666 nan 8.270 nan 0.000 0.427 107 H N 2.503 121.450 119.070 -0.204 0.000 2.476 107 H HA 0.368 5.929 4.556 1.675 0.000 0.328 107 H C -0.985 174.143 175.328 -0.333 0.000 1.073 107 H CA -0.245 55.723 56.048 -0.134 0.000 1.229 107 H CB 0.618 30.325 29.762 -0.090 0.000 1.432 107 H HN 0.445 nan 8.280 nan 0.000 0.477 108 F N 2.029 121.985 119.950 0.010 0.000 2.520 108 F HA 0.267 5.796 4.527 1.669 0.000 0.322 108 F C 0.414 176.161 175.800 -0.088 0.000 1.103 108 F CA -1.104 56.832 58.000 -0.106 0.000 0.926 108 F CB 1.787 40.672 39.000 -0.191 0.000 1.154 108 F HN 0.306 nan 8.300 nan 0.000 0.453 109 K N 1.344 121.759 120.400 0.025 0.000 2.172 109 K HA 0.655 5.984 4.320 1.681 0.000 0.276 109 K C -1.065 175.506 176.600 -0.048 0.000 1.013 109 K CA -0.774 55.507 56.287 -0.011 0.000 0.913 109 K CB 1.600 34.058 32.500 -0.069 0.000 1.055 109 K HN 0.376 nan 8.250 nan 0.000 0.461 110 V N 4.677 124.608 119.914 0.028 0.000 2.356 110 V HA 0.055 5.183 4.120 1.681 0.000 0.258 110 V C 0.179 176.243 176.094 -0.049 0.000 1.065 110 V CA -0.767 61.559 62.300 0.043 0.000 0.935 110 V CB -0.004 31.967 31.823 0.247 0.000 1.061 110 V HN 0.609 nan 8.190 nan 0.000 0.484 111 L N 5.949 126.961 121.223 -0.352 0.000 2.436 111 L HA 0.530 5.879 4.340 1.681 0.000 0.265 111 L C 0.506 177.095 176.870 -0.470 0.000 1.168 111 L CA 0.305 54.782 54.840 -0.604 0.000 0.815 111 L CB 0.578 41.861 42.059 -1.293 0.000 1.109 111 L HN 0.543 nan 8.230 nan 0.000 0.462 112 R N 1.075 121.448 120.500 -0.211 0.000 2.686 112 R HA 0.431 5.779 4.340 1.681 0.000 0.286 112 R C -0.732 175.706 176.300 0.230 0.000 0.969 112 R CA -0.842 55.265 56.100 0.011 0.000 0.898 112 R CB 2.015 32.268 30.300 -0.077 0.000 1.183 112 R HN 0.660 nan 8.270 nan 0.000 0.456 113 D N -0.474 120.094 120.400 0.279 0.000 2.588 113 D HA 0.229 5.877 4.640 1.681 0.000 0.268 113 D C 1.106 177.446 176.300 0.067 0.000 1.176 113 D CA -0.596 53.522 54.000 0.197 0.000 1.080 113 D CB 0.093 40.952 40.800 0.098 0.000 1.186 113 D HN 0.424 nan 8.370 nan 0.000 0.619 114 G N -1.209 107.612 108.800 0.035 0.000 2.509 114 G HA2 0.039 5.007 3.960 1.681 0.000 0.218 114 G HA3 0.039 5.007 3.960 1.681 0.000 0.218 114 G C 1.112 176.014 174.900 0.003 0.000 1.124 114 G CA 0.741 45.849 45.100 0.014 0.000 0.776 114 G HN 0.639 nan 8.290 nan 0.000 0.547 115 A N -0.497 122.321 122.820 -0.003 0.000 2.308 115 A HA 0.511 5.840 4.320 1.681 0.000 0.217 115 A C 1.886 179.466 177.584 -0.007 0.000 1.216 115 A CA 1.082 53.115 52.037 -0.006 0.000 0.864 115 A CB -0.293 18.698 19.000 -0.015 0.000 0.902 115 A HN 1.456 nan 8.150 nan 0.000 0.499 116 G N -0.170 108.619 108.800 -0.020 0.000 2.148 116 G HA2 -0.239 4.729 3.960 1.681 0.000 0.254 116 G HA3 -0.239 4.729 3.960 1.681 0.000 0.254 116 G C 0.217 175.042 174.900 -0.126 0.000 0.981 116 G CA 0.423 45.482 45.100 -0.068 0.000 0.670 116 G HN 0.455 nan 8.290 nan 0.000 0.528 117 K N -0.642 119.739 120.400 -0.033 0.000 2.138 117 K HA 0.499 5.828 4.320 1.681 0.000 0.251 117 K C -0.233 176.406 176.600 0.065 0.000 1.015 117 K CA -0.116 56.205 56.287 0.057 0.000 0.917 117 K CB 0.597 33.144 32.500 0.078 0.000 1.021 117 K HN 0.234 nan 8.250 nan 0.000 0.485 118 Y N 0.254 120.734 120.300 0.301 0.000 2.409 118 Y HA 0.455 5.752 4.550 1.244 0.000 0.339 118 Y C -0.046 176.178 175.900 0.539 0.000 1.033 118 Y CA -0.808 57.493 58.100 0.335 0.000 1.094 118 Y CB 1.293 39.900 38.460 0.244 0.000 1.210 118 Y HN 0.532 nan 8.280 nan 0.000 0.456 119 F N -0.597 119.555 119.950 0.336 0.000 2.719 119 F HA 0.557 6.111 4.527 1.712 0.000 0.309 119 F C -1.357 174.526 175.800 0.139 0.000 1.138 119 F CA -1.131 57.039 58.000 0.284 0.000 0.943 119 F CB 0.932 40.007 39.000 0.126 0.000 1.304 119 F HN 0.305 nan 8.300 nan 0.000 0.445 120 L N -0.365 120.987 121.223 0.214 0.000 2.445 120 L HA 0.291 5.639 4.340 1.681 0.000 0.207 120 L C 0.617 177.260 176.870 -0.378 0.000 1.053 120 L CA 0.532 55.222 54.840 -0.249 0.000 0.841 120 L CB 0.202 42.023 42.059 -0.396 0.000 1.074 120 L HN 0.811 nan 8.230 nan 0.000 0.479 121 W N -2.171 119.367 121.300 0.396 0.000 4.441 121 W HA 0.252 5.938 4.660 1.710 0.000 0.179 121 W C 1.685 178.407 176.519 0.338 0.000 2.822 121 W CA -0.000 57.548 57.345 0.338 0.000 2.030 121 W CB 0.132 29.728 29.460 0.227 0.000 1.760 121 W HN -0.475 nan 8.180 nan 0.000 0.574 122 V N -0.111 120.061 119.914 0.430 0.000 2.996 122 V HA 0.127 5.255 4.120 1.681 0.000 0.235 122 V C 0.428 176.469 176.094 -0.089 0.000 1.205 122 V CA -0.028 62.335 62.300 0.106 0.000 1.225 122 V CB -0.127 31.748 31.823 0.086 0.000 0.995 122 V HN -0.134 nan 8.190 nan 0.000 0.484 123 V N 3.585 123.462 119.914 -0.061 0.000 2.540 123 V HA 0.104 5.232 4.120 1.681 0.000 0.297 123 V C 0.297 175.981 176.094 -0.683 0.000 1.024 123 V CA 0.112 62.181 62.300 -0.384 0.000 1.105 123 V CB 0.034 31.574 31.823 -0.472 0.000 0.938 123 V HN 0.322 nan 8.190 nan 0.000 0.482 124 K N 4.810 124.769 120.400 -0.735 0.000 2.118 124 K HA 0.635 5.963 4.320 1.681 0.000 0.267 124 K C -0.850 175.213 176.600 -0.896 0.000 0.991 124 K CA -0.164 55.760 56.287 -0.606 0.000 0.916 124 K CB 1.468 33.764 32.500 -0.341 0.000 1.041 124 K HN 0.453 nan 8.250 nan 0.000 0.455 125 F N 0.321 120.314 119.950 0.071 0.000 2.588 125 F HA 0.295 5.820 4.527 1.664 0.000 0.314 125 F C 1.261 177.163 175.800 0.170 0.000 1.069 125 F CA -0.962 57.078 58.000 0.067 0.000 0.931 125 F CB 1.216 40.241 39.000 0.043 0.000 1.260 125 F HN 0.336 nan 8.300 nan 0.000 0.465 126 N N 0.136 119.021 118.700 0.308 0.000 2.463 126 N HA 0.017 5.766 4.740 1.681 0.000 0.181 126 N C -0.332 175.369 175.510 0.318 0.000 1.078 126 N CA 0.397 53.605 53.050 0.264 0.000 0.902 126 N CB 0.229 38.810 38.487 0.157 0.000 0.970 126 N HN 0.616 nan 8.380 nan 0.000 0.451 127 S N -2.021 113.823 115.700 0.241 0.000 2.588 127 S HA 0.375 5.854 4.470 1.681 0.000 0.269 127 S C 0.583 174.962 174.600 -0.368 0.000 1.157 127 S CA -0.792 57.386 58.200 -0.037 0.000 0.824 127 S CB 0.708 63.911 63.200 0.005 0.000 1.126 127 S HN -0.072 nan 8.310 nan 0.000 0.464 128 L N 1.339 122.148 121.223 -0.690 0.000 2.141 128 L HA -0.038 5.310 4.340 1.681 0.000 0.209 128 L C 2.600 179.282 176.870 -0.314 0.000 1.094 128 L CA 1.498 55.986 54.840 -0.588 0.000 0.763 128 L CB -0.670 41.090 42.059 -0.499 0.000 0.908 128 L HN 0.876 nan 8.230 nan 0.000 0.437 129 N N -0.028 118.618 118.700 -0.089 0.000 2.084 129 N HA -0.228 5.521 4.740 1.681 0.000 0.190 129 N C 1.735 177.173 175.510 -0.120 0.000 1.030 129 N CA 1.283 54.351 53.050 0.030 0.000 0.849 129 N CB 0.145 38.715 38.487 0.139 0.000 1.012 129 N HN 0.341 nan 8.380 nan 0.000 0.423 130 E N 0.405 120.535 120.200 -0.115 0.000 2.152 130 E HA -0.145 5.213 4.350 1.681 0.000 0.192 130 E C 2.037 178.367 176.600 -0.449 0.000 0.983 130 E CA 0.426 56.755 56.400 -0.118 0.000 0.818 130 E CB 0.008 29.750 29.700 0.070 0.000 0.758 130 E HN 0.390 nan 8.360 nan 0.000 0.467 131 L N 0.544 121.347 121.223 -0.701 0.000 2.017 131 L HA -0.181 5.168 4.340 1.681 0.000 0.208 131 L C 2.271 178.764 176.870 -0.630 0.000 1.073 131 L CA 1.050 55.193 54.840 -1.161 0.000 0.745 131 L CB -0.124 41.534 42.059 -0.668 0.000 0.894 131 L HN -0.010 nan 8.230 nan 0.000 0.432 132 V N 0.309 119.882 119.914 -0.569 0.000 2.287 132 V HA -0.312 4.817 4.120 1.681 0.000 0.248 132 V C 2.163 177.993 176.094 -0.440 0.000 1.053 132 V CA 2.206 64.126 62.300 -0.634 0.000 1.027 132 V CB -0.689 30.504 31.823 -1.050 0.000 0.646 132 V HN 0.531 nan 8.190 nan 0.000 0.447 133 D N -1.427 118.793 120.400 -0.300 0.000 2.178 133 D HA -0.173 5.476 4.640 1.681 0.000 0.202 133 D C 1.874 178.104 176.300 -0.116 0.000 0.974 133 D CA 1.277 55.186 54.000 -0.150 0.000 0.841 133 D CB -0.253 40.516 40.800 -0.052 0.000 0.953 133 D HN 0.619 nan 8.370 nan 0.000 0.478 134 Y N 1.127 121.243 120.300 -0.306 0.000 2.200 134 Y HA -0.180 5.380 4.550 1.683 0.000 0.290 134 Y C 1.976 177.678 175.900 -0.330 0.000 1.137 134 Y CA 1.532 59.458 58.100 -0.290 0.000 1.163 134 Y CB -0.158 38.090 38.460 -0.352 0.000 0.988 134 Y HN 0.091 nan 8.280 nan 0.000 0.518 135 H N 0.325 119.311 119.070 -0.139 0.000 2.553 135 H HA 0.126 5.688 4.556 1.676 0.000 0.269 135 H C 1.626 176.830 175.328 -0.207 0.000 1.011 135 H CA 0.574 56.501 56.048 -0.202 0.000 1.150 135 H CB 0.107 29.713 29.762 -0.261 0.000 1.339 135 H HN 0.468 nan 8.280 nan 0.000 0.604 136 R N 0.010 120.432 120.500 -0.130 0.000 2.240 136 R HA -0.021 5.327 4.340 1.681 0.000 0.203 136 R C 1.841 178.092 176.300 -0.082 0.000 1.011 136 R CA 1.081 57.127 56.100 -0.090 0.000 1.007 136 R CB 0.423 30.668 30.300 -0.093 0.000 0.911 136 R HN 0.223 nan 8.270 nan 0.000 0.468 137 S N -1.709 113.907 115.700 -0.141 0.000 2.593 137 S HA 0.112 5.591 4.470 1.681 0.000 0.235 137 S C 0.558 175.095 174.600 -0.106 0.000 1.059 137 S CA -0.397 57.656 58.200 -0.246 0.000 0.953 137 S CB 0.782 63.825 63.200 -0.262 0.000 0.897 137 S HN -0.094 nan 8.310 nan 0.000 0.507 138 T N 2.344 116.836 114.554 -0.103 0.000 2.823 138 T HA 0.583 5.941 4.350 1.681 0.000 0.279 138 T C -0.348 174.469 174.700 0.195 0.000 0.998 138 T CA -0.383 61.689 62.100 -0.047 0.000 0.994 138 T CB 1.681 70.200 68.868 -0.582 0.000 0.960 138 T HN 0.247 nan 8.240 nan 0.000 0.448 139 S N 1.300 117.061 115.700 0.101 0.000 2.560 139 S HA 0.075 5.553 4.470 1.681 0.000 0.284 139 S C 1.586 176.193 174.600 0.010 0.000 1.327 139 S CA -0.569 57.522 58.200 -0.182 0.000 1.055 139 S CB 0.176 63.149 63.200 -0.379 0.000 0.868 139 S HN 0.628 nan 8.310 nan 0.000 0.506 140 V N 2.471 122.278 119.914 -0.178 0.000 3.406 140 V HA 0.264 5.393 4.120 1.681 0.000 0.263 140 V C 0.902 177.039 176.094 0.072 0.000 1.172 140 V CA 0.556 62.666 62.300 -0.318 0.000 1.140 140 V CB -0.429 30.872 31.823 -0.870 0.000 0.784 140 V HN 0.620 nan 8.190 nan 0.000 0.467 141 S N -0.056 115.633 115.700 -0.018 0.000 2.509 141 S HA 0.510 5.989 4.470 1.681 0.000 0.297 141 S C 0.768 175.253 174.600 -0.191 0.000 1.118 141 S CA -0.711 57.506 58.200 0.028 0.000 1.074 141 S CB 1.653 64.787 63.200 -0.110 0.000 1.038 141 S HN 0.450 nan 8.310 nan 0.000 0.498 142 R N 2.446 122.756 120.500 -0.316 0.000 2.276 142 R HA 0.133 5.482 4.340 1.681 0.000 0.196 142 R C 0.832 176.992 176.300 -0.233 0.000 0.961 142 R CA 0.324 56.186 56.100 -0.396 0.000 1.024 142 R CB -0.009 29.919 30.300 -0.621 0.000 0.940 142 R HN 0.554 nan 8.270 nan 0.000 0.480 143 N N 0.372 118.964 118.700 -0.181 0.000 2.322 143 N HA -0.011 5.737 4.740 1.681 0.000 0.186 143 N C 0.312 175.736 175.510 -0.143 0.000 1.037 143 N CA 0.998 53.969 53.050 -0.132 0.000 0.869 143 N CB 0.176 38.606 38.487 -0.094 0.000 1.036 143 N HN 0.032 nan 8.380 nan 0.000 0.439 144 Q N -0.163 119.504 119.800 -0.222 0.000 2.418 144 Q HA 0.403 5.751 4.340 1.681 0.000 0.276 144 Q C -0.837 174.952 176.000 -0.351 0.000 1.081 144 Q CA -0.466 55.181 55.803 -0.261 0.000 0.864 144 Q CB 1.477 29.977 28.738 -0.396 0.000 1.384 144 Q HN 0.063 nan 8.270 nan 0.000 0.467 145 Q N 1.018 120.615 119.800 -0.339 0.000 2.423 145 Q HA 0.356 5.704 4.340 1.681 0.000 0.235 145 Q C -0.836 174.716 176.000 -0.746 0.000 1.100 145 Q CA 0.116 55.582 55.803 -0.562 0.000 0.908 145 Q CB 0.175 28.731 28.738 -0.303 0.000 1.312 145 Q HN 0.414 nan 8.270 nan 0.000 0.497 146 I N 3.462 123.530 120.570 -0.837 0.000 2.405 146 I HA 0.311 5.490 4.170 1.681 0.000 0.280 146 I C -0.730 175.026 176.117 -0.601 0.000 1.027 146 I CA -0.543 60.394 61.300 -0.604 0.000 1.161 146 I CB 0.516 38.225 38.000 -0.484 0.000 1.300 146 I HN 0.344 nan 8.210 nan 0.000 0.463 147 F N 5.556 125.459 119.950 -0.079 0.000 2.421 147 F HA 0.458 5.992 4.527 1.679 0.000 0.337 147 F C 0.410 176.132 175.800 -0.130 0.000 1.105 147 F CA -0.903 57.035 58.000 -0.104 0.000 1.049 147 F CB 1.075 40.035 39.000 -0.066 0.000 1.139 147 F HN 0.158 nan 8.300 nan 0.000 0.479 148 L N 4.603 125.773 121.223 -0.088 0.000 2.462 148 L HA 0.338 5.687 4.340 1.681 0.000 0.272 148 L C -0.044 176.800 176.870 -0.043 0.000 1.166 148 L CA 0.165 54.806 54.840 -0.332 0.000 0.880 148 L CB 0.298 41.754 42.059 -1.005 0.000 1.142 148 L HN 0.658 nan 8.230 nan 0.000 0.473 149 R N 1.888 122.522 120.500 0.223 0.000 2.575 149 R HA 0.296 5.645 4.340 1.681 0.000 0.293 149 R C -1.224 175.418 176.300 0.570 0.000 0.983 149 R CA -1.113 55.214 56.100 0.378 0.000 0.887 149 R CB 2.033 32.565 30.300 0.387 0.000 1.184 149 R HN 0.491 nan 8.270 nan 0.000 0.445 150 D N 2.811 123.512 120.400 0.502 0.000 2.472 150 D HA 0.027 5.676 4.640 1.681 0.000 0.237 150 D C 0.513 177.024 176.300 0.351 0.000 1.141 150 D CA 0.155 54.371 54.000 0.360 0.000 0.875 150 D CB 0.527 41.510 40.800 0.305 0.000 1.192 150 D HN 0.300 nan 8.370 nan 0.000 0.450 151 I N -0.887 119.802 120.570 0.198 0.000 2.754 151 I HA 0.122 5.300 4.170 1.681 0.000 0.285 151 I C 0.603 176.861 176.117 0.235 0.000 1.166 151 I CA -0.096 61.342 61.300 0.229 0.000 1.417 151 I CB 0.248 38.337 38.000 0.149 0.000 1.382 151 I HN 0.258 nan 8.210 nan 0.000 0.588 152 E N 4.594 124.935 120.200 0.235 0.000 2.210 152 E HA 0.311 5.669 4.350 1.681 0.000 0.266 152 E C -0.534 176.132 176.600 0.110 0.000 0.883 152 E CA -0.856 55.619 56.400 0.125 0.000 0.761 152 E CB 2.238 31.953 29.700 0.025 0.000 1.156 152 E HN 0.845 nan 8.360 nan 0.000 0.412 153 Q N 2.296 122.147 119.800 0.085 0.000 1.865 153 Q HA 0.082 5.430 4.340 1.681 0.000 0.268 153 Q C -0.194 175.836 176.000 0.050 0.000 0.961 153 Q CA 0.662 56.509 55.803 0.073 0.000 0.870 153 Q CB 0.179 28.955 28.738 0.065 0.000 0.929 153 Q HN 0.542 nan 8.270 nan 0.000 0.450 154 V N 2.575 122.511 119.914 0.036 0.000 4.591 154 V HA -0.225 4.904 4.120 1.681 0.000 0.449 154 V C -1.863 174.245 176.094 0.024 0.000 0.685 154 V CA -0.069 62.245 62.300 0.024 0.000 1.751 154 V CB -1.774 30.058 31.823 0.016 0.000 2.089 154 V HN 0.594 nan 8.190 nan 0.000 0.491 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.111 63.100 0.019 0.000 0.800 155 P CB 0.000 31.711 31.700 0.018 0.000 0.726