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 2huw_1_B DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDIEQ 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 0.000 176.429 176.600 -0.285 0.000 0.988 56 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 56 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 57 P HA 0.188 nan 4.420 nan 0.000 0.273 57 P C -1.002 176.005 177.300 -0.488 0.000 1.250 57 P CA -0.225 62.634 63.100 -0.403 0.000 0.793 57 P CB 0.415 31.954 31.700 -0.267 0.000 1.011 58 H N 1.158 119.993 119.070 -0.391 0.000 2.604 58 H HA 0.129 4.685 4.556 0.000 0.000 0.306 58 H C -1.443 173.561 175.328 -0.540 0.000 1.075 58 H CA -1.592 54.105 56.048 -0.585 0.000 1.357 58 H CB 0.924 29.929 29.762 -1.261 0.000 1.426 58 H HN 0.345 nan 8.280 nan 0.000 0.470 59 P HA -0.068 nan 4.420 nan 0.000 0.251 59 P C 0.774 178.100 177.300 0.045 0.000 1.251 59 P CA 0.610 63.660 63.100 -0.082 0.000 0.763 59 P CB -0.148 31.561 31.700 0.015 0.000 1.067 60 W N -2.766 118.575 121.300 0.069 0.000 2.998 60 W HA 0.334 4.994 4.660 0.000 0.000 0.336 60 W C -0.467 176.191 176.519 0.232 0.000 1.112 60 W CA -0.618 56.737 57.345 0.018 0.000 1.682 60 W CB -0.611 28.698 29.460 -0.252 0.000 1.065 60 W HN -0.223 nan 8.180 nan 0.000 0.570 61 F N 2.131 122.078 119.950 -0.005 0.000 2.375 61 F HA 0.345 4.872 4.527 0.000 0.000 0.362 61 F C -0.019 175.805 175.800 0.040 0.000 1.129 61 F CA -1.098 56.942 58.000 0.067 0.000 1.154 61 F CB 0.393 39.235 39.000 -0.263 0.000 1.205 61 F HN -0.290 nan 8.300 nan 0.000 0.513 62 F N 3.729 123.434 119.950 -0.408 0.000 2.695 62 F HA 0.314 4.842 4.527 0.000 0.000 0.303 62 F C 1.579 177.161 175.800 -0.364 0.000 1.091 62 F CA 0.397 58.234 58.000 -0.272 0.000 1.300 62 F CB -0.335 38.582 39.000 -0.138 0.000 1.071 62 F HN 0.729 nan 8.300 nan 0.000 0.578 63 G N 0.775 109.150 108.800 -0.708 0.000 2.574 63 G HA2 -0.391 3.569 3.960 0.000 0.000 0.286 63 G HA3 -0.391 3.569 3.960 0.000 0.000 0.286 63 G C 0.299 175.145 174.900 -0.090 0.000 1.212 63 G CA -0.029 44.859 45.100 -0.353 0.000 0.979 63 G HN 0.287 nan 8.290 nan 0.000 0.557 64 K N 1.486 121.890 120.400 0.006 0.000 2.220 64 K HA 0.490 4.810 4.320 0.000 0.000 0.283 64 K C 0.283 176.898 176.600 0.026 0.000 1.098 64 K CA -0.038 56.260 56.287 0.019 0.000 0.928 64 K CB -0.803 31.715 32.500 0.029 0.000 1.214 64 K HN 0.697 nan 8.250 nan 0.000 0.442 65 I N 1.026 121.610 120.570 0.023 0.000 2.769 65 I HA 0.532 4.702 4.170 0.000 0.000 0.298 65 I C -2.756 173.362 176.117 0.001 0.000 1.128 65 I CA -3.133 58.184 61.300 0.028 0.000 1.031 65 I CB 1.906 39.941 38.000 0.059 0.000 1.235 65 I HN 0.284 nan 8.210 nan 0.000 0.423 66 P HA 0.187 nan 4.420 nan 0.000 0.269 66 P C 0.364 177.642 177.300 -0.036 0.000 1.209 66 P CA -0.404 62.683 63.100 -0.023 0.000 0.776 66 P CB 0.814 32.504 31.700 -0.017 0.000 0.876 67 R N 2.735 123.193 120.500 -0.068 0.000 2.091 67 R HA -0.198 4.142 4.340 0.000 0.000 0.238 67 R C 1.760 178.029 176.300 -0.050 0.000 1.136 67 R CA 2.034 58.064 56.100 -0.117 0.000 0.959 67 R CB -0.889 29.265 30.300 -0.243 0.000 0.856 67 R HN 0.536 nan 8.270 nan 0.000 0.437 68 A N 0.762 123.559 122.820 -0.038 0.000 1.972 68 A HA -0.163 4.158 4.320 0.000 0.000 0.219 68 A C 2.052 179.641 177.584 0.007 0.000 1.169 68 A CA 1.634 53.670 52.037 -0.002 0.000 0.635 68 A CB -0.334 18.660 19.000 -0.009 0.000 0.810 68 A HN 0.274 nan 8.150 nan 0.000 0.446 69 K N 0.035 120.432 120.400 -0.005 0.000 2.103 69 K HA 0.139 4.459 4.320 0.000 0.000 0.204 69 K C 2.007 178.591 176.600 -0.026 0.000 1.052 69 K CA 1.295 57.577 56.287 -0.008 0.000 0.945 69 K CB -0.504 31.994 32.500 -0.003 0.000 0.722 69 K HN 0.326 nan 8.250 nan 0.000 0.443 70 A N 0.901 123.701 122.820 -0.032 0.000 1.902 70 A HA -0.184 4.136 4.320 0.000 0.000 0.217 70 A C 1.915 179.489 177.584 -0.017 0.000 1.181 70 A CA 1.782 53.777 52.037 -0.071 0.000 0.623 70 A CB -0.494 18.491 19.000 -0.025 0.000 0.818 70 A HN 0.457 nan 8.150 nan 0.000 0.443 71 E N -0.170 120.065 120.200 0.058 0.000 2.051 71 E HA -0.214 4.136 4.350 0.000 0.000 0.192 71 E C 2.013 178.622 176.600 0.015 0.000 0.991 71 E CA 1.378 57.813 56.400 0.060 0.000 0.799 71 E CB -0.247 29.518 29.700 0.108 0.000 0.748 71 E HN 0.734 nan 8.360 nan 0.000 0.449 72 E N 0.622 120.827 120.200 0.008 0.000 2.058 72 E HA -0.247 4.103 4.350 0.000 0.000 0.194 72 E C 2.171 178.766 176.600 -0.008 0.000 0.997 72 E CA 1.711 58.112 56.400 0.001 0.000 0.801 72 E CB -0.227 29.475 29.700 0.002 0.000 0.746 72 E HN 0.228 nan 8.360 nan 0.000 0.450 73 M N 0.691 120.276 119.600 -0.025 0.000 2.086 73 M HA -0.125 4.355 4.480 0.000 0.000 0.261 73 M C 1.895 178.174 176.300 -0.036 0.000 1.067 73 M CA 1.735 57.013 55.300 -0.035 0.000 1.116 73 M CB -0.366 32.186 32.600 -0.079 0.000 1.348 73 M HN 0.008 nan 8.290 nan 0.000 0.407 74 L N 0.496 121.691 121.223 -0.047 0.000 2.141 74 L HA -0.086 4.255 4.340 0.000 0.000 0.209 74 L C 2.675 179.544 176.870 -0.002 0.000 1.094 74 L CA 1.247 56.072 54.840 -0.025 0.000 0.763 74 L CB -0.929 41.114 42.059 -0.026 0.000 0.908 74 L HN 0.659 nan 8.230 nan 0.000 0.437 75 S N -0.496 115.201 115.700 -0.005 0.000 2.469 75 S HA -0.169 4.301 4.470 0.000 0.000 0.238 75 S C 1.752 176.350 174.600 -0.004 0.000 0.998 75 S CA 0.820 59.018 58.200 -0.003 0.000 0.957 75 S CB -0.240 62.958 63.200 -0.003 0.000 0.764 75 S HN 0.427 nan 8.310 nan 0.000 0.514 76 K N 0.269 120.669 120.400 -0.001 0.000 2.379 76 K HA 0.195 4.515 4.320 0.000 0.000 0.194 76 K C 0.453 177.056 176.600 0.006 0.000 1.031 76 K CA 0.018 56.306 56.287 0.001 0.000 1.037 76 K CB 0.103 32.606 32.500 0.005 0.000 0.824 76 K HN 0.353 nan 8.250 nan 0.000 0.516 77 Q N 0.993 120.802 119.800 0.015 0.000 2.392 77 Q HA -0.011 4.329 4.340 0.000 0.000 0.262 77 Q C 0.953 176.961 176.000 0.014 0.000 1.003 77 Q CA 0.540 56.364 55.803 0.035 0.000 0.888 77 Q CB 1.283 30.056 28.738 0.059 0.000 1.260 77 Q HN 0.192 nan 8.270 nan 0.000 0.435 78 R N 2.085 122.586 120.500 0.002 0.000 2.080 78 R HA -0.045 4.296 4.340 0.000 0.000 0.222 78 R C -0.200 175.979 176.300 -0.201 0.000 1.107 78 R CA 0.789 56.813 56.100 -0.126 0.000 0.980 78 R CB 0.240 30.414 30.300 -0.211 0.000 0.879 78 R HN 0.582 nan 8.270 nan 0.000 0.439 79 H N 1.064 120.168 119.070 0.057 0.000 2.473 79 H HA 0.193 4.749 4.556 0.000 0.000 0.327 79 H C -0.826 174.564 175.328 0.104 0.000 1.105 79 H CA -0.722 55.372 56.048 0.076 0.000 1.280 79 H CB 1.149 30.963 29.762 0.087 0.000 1.450 79 H HN 0.112 nan 8.280 nan 0.000 0.492 80 D N 1.568 122.105 120.400 0.228 0.000 2.443 80 D HA 0.179 4.819 4.640 0.000 0.000 0.239 80 D C 1.428 177.889 176.300 0.269 0.000 1.136 80 D CA 1.542 55.696 54.000 0.256 0.000 0.879 80 D CB 1.095 42.090 40.800 0.325 0.000 1.195 80 D HN 0.937 nan 8.370 nan 0.000 0.443 81 G N 0.833 109.779 108.800 0.245 0.000 2.232 81 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 81 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 81 G C 0.512 175.572 174.900 0.268 0.000 0.996 81 G CA 0.178 45.398 45.100 0.200 0.000 0.626 81 G HN 0.872 nan 8.290 nan 0.000 0.509 82 A N 0.406 123.380 122.820 0.257 0.000 2.546 82 A HA 0.621 4.941 4.320 0.000 0.000 0.243 82 A C 0.085 177.834 177.584 0.276 0.000 1.063 82 A CA 1.239 53.424 52.037 0.246 0.000 0.757 82 A CB -0.339 18.758 19.000 0.162 0.000 0.991 82 A HN 1.919 nan 8.150 nan 0.000 0.503 83 F N 0.713 120.693 119.950 0.050 0.000 2.789 83 F HA 0.797 5.324 4.527 0.000 0.000 0.319 83 F C -1.340 174.492 175.800 0.053 0.000 1.168 83 F CA -1.435 56.576 58.000 0.018 0.000 0.934 83 F CB 1.199 40.182 39.000 -0.029 0.000 1.375 83 F HN 0.730 nan 8.300 nan 0.000 0.480 84 L N 0.350 121.503 121.223 -0.116 0.000 2.710 84 L HA 0.720 5.061 4.340 0.000 0.000 0.260 84 L C -2.099 174.889 176.870 0.197 0.000 0.993 84 L CA -0.996 53.778 54.840 -0.109 0.000 0.877 84 L CB 1.634 43.479 42.059 -0.357 0.000 1.461 84 L HN 0.656 nan 8.230 nan 0.000 0.413 85 I N 1.937 122.704 120.570 0.329 0.000 2.412 85 I HA 0.663 4.833 4.170 0.000 0.000 0.296 85 I C -0.151 176.065 176.117 0.165 0.000 0.987 85 I CA -0.234 61.254 61.300 0.313 0.000 1.180 85 I CB 1.708 39.998 38.000 0.483 0.000 1.340 85 I HN 0.928 nan 8.210 nan 0.000 0.455 86 R N 3.900 124.494 120.500 0.157 0.000 2.808 86 R HA 0.600 4.940 4.340 0.000 0.000 0.272 86 R C -0.966 175.444 176.300 0.183 0.000 0.995 86 R CA -0.912 55.231 56.100 0.072 0.000 0.917 86 R CB 1.833 32.157 30.300 0.039 0.000 1.217 86 R HN 0.406 nan 8.270 nan 0.000 0.471 87 E N 1.449 121.712 120.200 0.104 0.000 2.299 87 E HA 0.025 4.375 4.350 0.000 0.000 0.272 87 E C -0.347 176.243 176.600 -0.017 0.000 1.043 87 E CA -0.172 56.248 56.400 0.034 0.000 0.895 87 E CB 1.286 30.980 29.700 -0.010 0.000 1.011 87 E HN 0.501 nan 8.360 nan 0.000 0.432 88 S N 2.372 118.043 115.700 -0.048 0.000 2.573 88 S HA -0.124 4.346 4.470 0.000 0.000 0.297 88 S C 1.168 175.733 174.600 -0.057 0.000 1.280 88 S CA 0.389 58.563 58.200 -0.044 0.000 1.061 88 S CB 0.413 63.579 63.200 -0.056 0.000 0.812 88 S HN 0.645 nan 8.310 nan 0.000 0.500 89 E N 2.988 123.154 120.200 -0.057 0.000 2.166 89 E HA -0.023 4.327 4.350 0.000 0.000 0.192 89 E C 1.674 178.240 176.600 -0.056 0.000 0.967 89 E CA 0.843 57.210 56.400 -0.056 0.000 0.840 89 E CB -0.466 29.199 29.700 -0.060 0.000 0.795 89 E HN 0.691 nan 8.360 nan 0.000 0.470 90 S N 0.492 116.155 115.700 -0.061 0.000 2.527 90 S HA 0.268 4.738 4.470 0.000 0.000 0.222 90 S C 1.015 175.585 174.600 -0.050 0.000 0.985 90 S CA 0.048 58.216 58.200 -0.055 0.000 0.921 90 S CB 0.447 63.612 63.200 -0.059 0.000 0.772 90 S HN 0.374 nan 8.310 nan 0.000 0.529 91 A N 1.945 124.732 122.820 -0.056 0.000 3.216 91 A HA 0.662 4.982 4.320 0.000 0.000 0.321 91 A C -3.084 174.456 177.584 -0.073 0.000 1.042 91 A CA -1.503 50.500 52.037 -0.057 0.000 0.838 91 A CB 0.421 19.387 19.000 -0.056 0.000 1.136 91 A HN 0.220 nan 8.150 nan 0.000 0.483 92 P HA 0.264 nan 4.420 nan 0.000 0.264 92 P C 1.258 178.501 177.300 -0.096 0.000 1.183 92 P CA 2.329 65.383 63.100 -0.076 0.000 0.763 92 P CB 0.790 32.459 31.700 -0.051 0.000 0.807 93 G N 1.313 110.029 108.800 -0.140 0.000 2.213 93 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 93 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 93 G C 0.052 174.790 174.900 -0.269 0.000 0.991 93 G CA -0.164 44.840 45.100 -0.159 0.000 0.629 93 G HN 0.516 nan 8.290 nan 0.000 0.517 94 D N -0.582 119.646 120.400 -0.286 0.000 2.506 94 D HA 0.773 5.413 4.640 0.000 0.000 0.254 94 D C -0.138 175.879 176.300 -0.472 0.000 1.089 94 D CA -0.291 53.529 54.000 -0.301 0.000 1.050 94 D CB 0.935 41.675 40.800 -0.099 0.000 1.221 94 D HN 0.070 nan 8.370 nan 0.000 0.589 95 F N -0.348 119.675 119.950 0.121 0.000 2.556 95 F HA 0.535 5.062 4.527 0.000 0.000 0.327 95 F C 0.437 176.285 175.800 0.080 0.000 1.059 95 F CA -0.553 57.526 58.000 0.132 0.000 0.953 95 F CB 1.880 41.008 39.000 0.214 0.000 1.227 95 F HN -0.064 nan 8.300 nan 0.000 0.478 96 S N 1.680 117.548 115.700 0.280 0.000 2.548 96 S HA 0.659 5.129 4.470 0.000 0.000 0.286 96 S C -1.754 172.966 174.600 0.199 0.000 1.098 96 S CA -0.582 57.725 58.200 0.177 0.000 0.930 96 S CB 2.159 65.421 63.200 0.103 0.000 1.070 96 S HN 0.493 nan 8.310 nan 0.000 0.480 97 L N 2.328 123.667 121.223 0.194 0.000 2.313 97 L HA 0.742 5.082 4.340 0.000 0.000 0.283 97 L C -0.800 176.234 176.870 0.274 0.000 1.013 97 L CA 0.174 55.127 54.840 0.189 0.000 0.816 97 L CB 1.524 43.608 42.059 0.041 0.000 1.236 97 L HN 0.575 nan 8.230 nan 0.000 0.419 98 S N 3.911 119.754 115.700 0.238 0.000 2.478 98 S HA 0.839 5.309 4.470 0.000 0.000 0.312 98 S C -0.964 173.726 174.600 0.150 0.000 1.094 98 S CA -0.573 57.739 58.200 0.186 0.000 1.081 98 S CB 1.711 65.020 63.200 0.181 0.000 1.007 98 S HN 0.450 nan 8.310 nan 0.000 0.475 99 V N 3.421 123.403 119.914 0.114 0.000 2.709 99 V HA 0.478 4.598 4.120 0.000 0.000 0.308 99 V C -0.138 176.025 176.094 0.115 0.000 1.062 99 V CA -1.027 61.361 62.300 0.146 0.000 0.901 99 V CB 2.027 33.931 31.823 0.135 0.000 1.003 99 V HN 0.679 nan 8.190 nan 0.000 0.425 100 K N 3.583 124.064 120.400 0.136 0.000 2.298 100 K HA 0.410 4.731 4.320 0.000 0.000 0.280 100 K C -1.584 175.164 176.600 0.247 0.000 1.032 100 K CA -0.060 56.307 56.287 0.134 0.000 0.958 100 K CB 0.693 33.256 32.500 0.106 0.000 0.978 100 K HN 0.684 nan 8.250 nan 0.000 0.472 101 F N 3.718 123.678 119.950 0.016 0.000 2.915 101 F HA 0.282 4.809 4.527 0.000 0.000 0.350 101 F C 0.467 176.271 175.800 0.006 0.000 1.248 101 F CA 0.470 58.481 58.000 0.018 0.000 1.084 101 F CB 0.822 39.834 39.000 0.019 0.000 1.391 101 F HN 0.888 nan 8.300 nan 0.000 0.548 102 G N 5.023 113.554 108.800 -0.449 0.000 2.611 102 G HA2 -0.398 3.562 3.960 0.000 0.000 0.301 102 G HA3 -0.398 3.562 3.960 0.000 0.000 0.301 102 G C 0.520 175.311 174.900 -0.183 0.000 1.233 102 G CA 0.478 45.338 45.100 -0.401 0.000 0.993 102 G HN 0.666 nan 8.290 nan 0.000 0.553 103 N N 2.783 121.393 118.700 -0.151 0.000 2.383 103 N HA 0.174 4.914 4.740 0.000 0.000 0.192 103 N C -0.200 175.284 175.510 -0.043 0.000 1.141 103 N CA 1.324 54.327 53.050 -0.079 0.000 0.851 103 N CB 0.107 38.554 38.487 -0.067 0.000 0.976 103 N HN 0.617 nan 8.380 nan 0.000 0.465 104 D N -1.089 119.293 120.400 -0.030 0.000 2.585 104 D HA 0.453 5.093 4.640 0.000 0.000 0.254 104 D C -0.668 175.642 176.300 0.017 0.000 1.067 104 D CA -0.546 53.456 54.000 0.004 0.000 1.090 104 D CB 1.974 42.791 40.800 0.028 0.000 1.408 104 D HN -0.332 nan 8.370 nan 0.000 0.554 105 V N 0.994 120.891 119.914 -0.029 0.000 2.482 105 V HA 0.284 4.405 4.120 0.000 0.000 0.295 105 V C -0.785 175.154 176.094 -0.259 0.000 1.026 105 V CA -0.713 61.525 62.300 -0.105 0.000 0.856 105 V CB 1.370 33.110 31.823 -0.138 0.000 1.001 105 V HN 0.371 nan 8.190 nan 0.000 0.424 106 Q N 3.950 123.647 119.800 -0.172 0.000 2.235 106 Q HA 0.514 4.854 4.340 0.000 0.000 0.250 106 Q C -0.983 174.821 176.000 -0.327 0.000 0.909 106 Q CA -0.608 55.062 55.803 -0.221 0.000 0.910 106 Q CB 1.590 30.310 28.738 -0.029 0.000 1.223 106 Q HN 0.656 nan 8.270 nan 0.000 0.432 107 H N 1.867 120.861 119.070 -0.127 0.000 2.489 107 H HA 0.416 4.972 4.556 0.000 0.000 0.343 107 H C -1.060 174.107 175.328 -0.269 0.000 1.086 107 H CA -0.319 55.690 56.048 -0.065 0.000 1.198 107 H CB 0.720 30.443 29.762 -0.065 0.000 1.490 107 H HN 0.449 nan 8.280 nan 0.000 0.504 108 F N 1.101 121.068 119.950 0.029 0.000 2.551 108 F HA 0.341 4.868 4.527 0.000 0.000 0.316 108 F C 0.535 176.278 175.800 -0.094 0.000 1.089 108 F CA -0.929 57.014 58.000 -0.095 0.000 0.915 108 F CB 1.717 40.610 39.000 -0.179 0.000 1.186 108 F HN 0.163 nan 8.300 nan 0.000 0.456 109 K N 1.471 121.874 120.400 0.005 0.000 2.174 109 K HA 0.506 4.826 4.320 0.000 0.000 0.275 109 K C -0.937 175.621 176.600 -0.070 0.000 1.015 109 K CA -0.650 55.613 56.287 -0.040 0.000 0.933 109 K CB 1.527 33.961 32.500 -0.110 0.000 1.025 109 K HN 0.319 nan 8.250 nan 0.000 0.463 110 V N 5.661 125.572 119.914 -0.005 0.000 2.304 110 V HA 0.129 4.249 4.120 0.000 0.000 0.262 110 V C 0.181 176.222 176.094 -0.088 0.000 1.061 110 V CA -0.477 61.825 62.300 0.004 0.000 0.872 110 V CB -0.269 31.679 31.823 0.209 0.000 1.077 110 V HN 0.583 nan 8.190 nan 0.000 0.480 111 L N 5.675 126.661 121.223 -0.396 0.000 2.464 111 L HA 0.544 4.884 4.340 0.000 0.000 0.264 111 L C 0.587 177.165 176.870 -0.486 0.000 1.199 111 L CA -0.198 54.270 54.840 -0.620 0.000 0.818 111 L CB 0.399 41.712 42.059 -1.245 0.000 1.102 111 L HN 0.500 nan 8.230 nan 0.000 0.473 112 R N 0.494 120.891 120.500 -0.173 0.000 2.744 112 R HA 0.401 4.742 4.340 0.000 0.000 0.279 112 R C -1.488 174.987 176.300 0.293 0.000 0.977 112 R CA -0.910 55.232 56.100 0.069 0.000 0.906 112 R CB 2.155 32.414 30.300 -0.068 0.000 1.197 112 R HN 0.688 nan 8.270 nan 0.000 0.463 113 D N -0.222 120.355 120.400 0.295 0.000 2.569 113 D HA 0.201 4.841 4.640 0.000 0.000 0.266 113 D C 1.108 177.444 176.300 0.061 0.000 1.164 113 D CA -0.674 53.431 54.000 0.176 0.000 1.071 113 D CB 0.216 41.046 40.800 0.050 0.000 1.183 113 D HN 0.472 nan 8.370 nan 0.000 0.613 114 G N -1.249 107.569 108.800 0.030 0.000 2.498 114 G HA2 0.032 3.992 3.960 0.000 0.000 0.219 114 G HA3 0.032 3.992 3.960 0.000 0.000 0.219 114 G C 1.066 175.967 174.900 0.002 0.000 1.119 114 G CA 0.715 45.822 45.100 0.012 0.000 0.766 114 G HN 0.639 nan 8.290 nan 0.000 0.552 115 A N -0.673 122.146 122.820 -0.002 0.000 2.308 115 A HA 0.521 4.841 4.320 0.000 0.000 0.217 115 A C 1.862 179.444 177.584 -0.003 0.000 1.216 115 A CA 1.076 53.110 52.037 -0.004 0.000 0.864 115 A CB -0.197 18.797 19.000 -0.011 0.000 0.902 115 A HN 1.452 nan 8.150 nan 0.000 0.499 116 G N -0.284 108.507 108.800 -0.016 0.000 2.141 116 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 116 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 116 G C 0.189 175.028 174.900 -0.102 0.000 0.982 116 G CA 0.310 45.374 45.100 -0.061 0.000 0.662 116 G HN 0.401 nan 8.290 nan 0.000 0.527 117 K N -0.437 119.959 120.400 -0.006 0.000 2.180 117 K HA 0.531 4.851 4.320 0.000 0.000 0.251 117 K C -0.205 176.462 176.600 0.113 0.000 1.014 117 K CA -0.113 56.233 56.287 0.098 0.000 0.913 117 K CB 0.489 33.058 32.500 0.114 0.000 1.008 117 K HN 0.253 nan 8.250 nan 0.000 0.490 118 Y N 0.242 120.739 120.300 0.328 0.000 2.429 118 Y HA 0.490 5.040 4.550 0.000 0.000 0.342 118 Y C 0.001 176.217 175.900 0.527 0.000 1.004 118 Y CA -0.823 57.472 58.100 0.326 0.000 1.075 118 Y CB 1.346 39.933 38.460 0.213 0.000 1.214 118 Y HN 0.554 nan 8.280 nan 0.000 0.455 119 F N -0.976 119.170 119.950 0.326 0.000 2.741 119 F HA 0.570 5.097 4.527 0.000 0.000 0.311 119 F C -1.381 174.501 175.800 0.137 0.000 1.149 119 F CA -1.158 57.024 58.000 0.303 0.000 0.930 119 F CB 0.932 40.051 39.000 0.199 0.000 1.312 119 F HN 0.296 nan 8.300 nan 0.000 0.450 120 L N -0.829 120.498 121.223 0.174 0.000 2.547 120 L HA 0.319 4.659 4.340 0.000 0.000 0.218 120 L C 0.548 177.184 176.870 -0.390 0.000 1.048 120 L CA 0.432 55.114 54.840 -0.263 0.000 0.859 120 L CB 0.355 42.196 42.059 -0.364 0.000 1.128 120 L HN 0.813 nan 8.230 nan 0.000 0.483 121 W N -2.187 119.341 121.300 0.380 0.000 4.441 121 W HA 0.254 4.914 4.660 0.000 0.000 0.179 121 W C 1.637 178.359 176.519 0.338 0.000 2.822 121 W CA 0.051 57.592 57.345 0.327 0.000 2.030 121 W CB 0.235 29.828 29.460 0.222 0.000 1.760 121 W HN -0.471 nan 8.180 nan 0.000 0.574 122 V N -0.293 119.906 119.914 0.475 0.000 3.029 122 V HA 0.133 4.253 4.120 0.000 0.000 0.230 122 V C 0.483 176.581 176.094 0.007 0.000 1.254 122 V CA -0.085 62.316 62.300 0.168 0.000 1.276 122 V CB -0.294 31.602 31.823 0.122 0.000 1.080 122 V HN -0.147 nan 8.190 nan 0.000 0.495 123 V N 3.345 123.276 119.914 0.028 0.000 2.617 123 V HA 0.073 4.193 4.120 0.000 0.000 0.304 123 V C 0.223 176.113 176.094 -0.341 0.000 1.040 123 V CA 0.368 62.525 62.300 -0.239 0.000 1.149 123 V CB 0.050 31.646 31.823 -0.378 0.000 0.914 123 V HN 0.334 nan 8.190 nan 0.000 0.487 124 K N 4.515 124.624 120.400 -0.484 0.000 2.164 124 K HA 0.614 4.934 4.320 0.000 0.000 0.258 124 K C -0.941 175.325 176.600 -0.557 0.000 0.951 124 K CA -0.291 55.801 56.287 -0.325 0.000 0.844 124 K CB 1.696 34.061 32.500 -0.224 0.000 1.099 124 K HN 0.418 nan 8.250 nan 0.000 0.435 125 F N 0.752 120.764 119.950 0.103 0.000 2.546 125 F HA 0.337 4.864 4.527 0.000 0.000 0.320 125 F C 1.504 177.411 175.800 0.178 0.000 1.076 125 F CA -0.855 57.195 58.000 0.085 0.000 0.928 125 F CB 1.197 40.234 39.000 0.062 0.000 1.189 125 F HN 0.377 nan 8.300 nan 0.000 0.465 126 N N 0.210 119.087 118.700 0.294 0.000 2.457 126 N HA -0.040 4.700 4.740 0.000 0.000 0.180 126 N C 0.015 175.729 175.510 0.340 0.000 1.050 126 N CA 0.583 53.787 53.050 0.258 0.000 0.906 126 N CB 0.218 38.796 38.487 0.152 0.000 0.968 126 N HN 0.600 nan 8.380 nan 0.000 0.445 127 S N -1.474 114.386 115.700 0.267 0.000 2.579 127 S HA 0.376 4.847 4.470 0.000 0.000 0.272 127 S C 0.699 175.109 174.600 -0.316 0.000 1.141 127 S CA -0.817 57.400 58.200 0.028 0.000 0.843 127 S CB 1.279 64.495 63.200 0.027 0.000 1.122 127 S HN -0.051 nan 8.310 nan 0.000 0.468 128 L N 1.479 122.257 121.223 -0.742 0.000 2.083 128 L HA -0.082 4.258 4.340 0.000 0.000 0.209 128 L C 2.565 179.231 176.870 -0.341 0.000 1.083 128 L CA 1.614 56.042 54.840 -0.685 0.000 0.752 128 L CB -0.559 41.117 42.059 -0.638 0.000 0.899 128 L HN 0.943 nan 8.230 nan 0.000 0.433 129 N N -0.479 118.139 118.700 -0.136 0.000 2.120 129 N HA -0.235 4.505 4.740 0.000 0.000 0.188 129 N C 1.628 177.056 175.510 -0.136 0.000 1.024 129 N CA 1.261 54.295 53.050 -0.026 0.000 0.852 129 N CB 0.155 38.680 38.487 0.063 0.000 1.003 129 N HN 0.385 nan 8.380 nan 0.000 0.424 130 E N 0.616 120.750 120.200 -0.110 0.000 2.107 130 E HA -0.156 4.194 4.350 0.000 0.000 0.191 130 E C 2.110 178.494 176.600 -0.360 0.000 0.982 130 E CA 0.481 56.837 56.400 -0.072 0.000 0.809 130 E CB -0.051 29.721 29.700 0.120 0.000 0.756 130 E HN 0.405 nan 8.360 nan 0.000 0.459 131 L N 0.889 121.726 121.223 -0.643 0.000 2.017 131 L HA -0.184 4.156 4.340 0.000 0.000 0.208 131 L C 2.305 178.773 176.870 -0.670 0.000 1.073 131 L CA 1.043 55.135 54.840 -1.246 0.000 0.745 131 L CB -0.100 41.513 42.059 -0.743 0.000 0.894 131 L HN -0.009 nan 8.230 nan 0.000 0.432 132 V N 0.292 119.865 119.914 -0.569 0.000 2.261 132 V HA -0.300 3.820 4.120 0.000 0.000 0.246 132 V C 2.212 178.039 176.094 -0.444 0.000 1.047 132 V CA 2.167 64.090 62.300 -0.627 0.000 1.015 132 V CB -0.699 30.520 31.823 -1.006 0.000 0.642 132 V HN 0.512 nan 8.190 nan 0.000 0.446 133 D N -1.158 119.057 120.400 -0.308 0.000 2.144 133 D HA -0.207 4.433 4.640 0.000 0.000 0.199 133 D C 1.908 178.130 176.300 -0.129 0.000 0.984 133 D CA 1.496 55.397 54.000 -0.165 0.000 0.834 133 D CB -0.329 40.431 40.800 -0.067 0.000 0.955 133 D HN 0.603 nan 8.370 nan 0.000 0.465 134 Y N 1.186 121.314 120.300 -0.286 0.000 2.207 134 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 134 Y C 1.944 177.638 175.900 -0.344 0.000 1.156 134 Y CA 1.617 59.558 58.100 -0.265 0.000 1.182 134 Y CB -0.204 38.100 38.460 -0.260 0.000 0.979 134 Y HN 0.136 nan 8.280 nan 0.000 0.521 135 H N 0.185 119.156 119.070 -0.163 0.000 2.547 135 H HA 0.148 4.704 4.556 0.000 0.000 0.274 135 H C 1.620 176.825 175.328 -0.206 0.000 1.024 135 H CA 0.472 56.389 56.048 -0.219 0.000 1.155 135 H CB 0.107 29.706 29.762 -0.271 0.000 1.344 135 H HN 0.471 nan 8.280 nan 0.000 0.598 136 R N 0.069 120.482 120.500 -0.145 0.000 2.240 136 R HA -0.012 4.328 4.340 0.000 0.000 0.203 136 R C 1.519 177.759 176.300 -0.100 0.000 1.011 136 R CA 1.101 57.139 56.100 -0.103 0.000 1.007 136 R CB 0.458 30.689 30.300 -0.115 0.000 0.911 136 R HN 0.192 nan 8.270 nan 0.000 0.468 137 S N -2.039 113.569 115.700 -0.154 0.000 2.687 137 S HA 0.161 4.631 4.470 0.000 0.000 0.247 137 S C 0.307 174.856 174.600 -0.084 0.000 1.050 137 S CA -0.510 57.530 58.200 -0.267 0.000 1.063 137 S CB 1.084 64.118 63.200 -0.276 0.000 1.039 137 S HN -0.131 nan 8.310 nan 0.000 0.580 138 T N 2.241 116.769 114.554 -0.044 0.000 2.841 138 T HA 0.533 4.883 4.350 0.000 0.000 0.285 138 T C -0.455 174.315 174.700 0.116 0.000 0.991 138 T CA -0.348 61.733 62.100 -0.032 0.000 0.966 138 T CB 1.753 70.274 68.868 -0.578 0.000 0.962 138 T HN 0.225 nan 8.240 nan 0.000 0.438 139 S N 1.620 117.297 115.700 -0.037 0.000 2.558 139 S HA 0.025 4.495 4.470 0.000 0.000 0.293 139 S C 1.688 176.273 174.600 -0.025 0.000 1.292 139 S CA -0.342 57.681 58.200 -0.295 0.000 1.063 139 S CB 0.134 63.068 63.200 -0.444 0.000 0.831 139 S HN 0.640 nan 8.310 nan 0.000 0.499 140 V N 2.761 122.560 119.914 -0.192 0.000 3.306 140 V HA 0.237 4.357 4.120 0.000 0.000 0.264 140 V C 0.919 176.985 176.094 -0.047 0.000 1.149 140 V CA 0.745 62.822 62.300 -0.372 0.000 1.143 140 V CB -0.520 30.803 31.823 -0.833 0.000 0.767 140 V HN 0.651 nan 8.190 nan 0.000 0.476 141 S N -0.156 115.499 115.700 -0.075 0.000 2.509 141 S HA 0.518 4.988 4.470 0.000 0.000 0.297 141 S C 0.723 175.214 174.600 -0.183 0.000 1.118 141 S CA -0.720 57.494 58.200 0.024 0.000 1.074 141 S CB 1.755 64.894 63.200 -0.102 0.000 1.038 141 S HN 0.449 nan 8.310 nan 0.000 0.498 142 R N 2.278 122.609 120.500 -0.282 0.000 2.280 142 R HA 0.167 4.507 4.340 0.000 0.000 0.195 142 R C 0.895 177.063 176.300 -0.221 0.000 0.935 142 R CA 0.335 56.200 56.100 -0.391 0.000 1.033 142 R CB 0.012 29.927 30.300 -0.642 0.000 0.964 142 R HN 0.564 nan 8.270 nan 0.000 0.489 143 N N 0.176 118.783 118.700 -0.155 0.000 2.333 143 N HA -0.004 4.736 4.740 0.000 0.000 0.183 143 N C 0.181 175.625 175.510 -0.109 0.000 1.030 143 N CA 0.924 53.913 53.050 -0.103 0.000 0.867 143 N CB 0.286 38.740 38.487 -0.055 0.000 1.027 143 N HN 0.039 nan 8.380 nan 0.000 0.435 144 Q N -0.153 119.540 119.800 -0.179 0.000 2.445 144 Q HA 0.386 4.726 4.340 0.000 0.000 0.281 144 Q C -0.858 174.955 176.000 -0.311 0.000 1.101 144 Q CA -0.607 55.074 55.803 -0.204 0.000 0.833 144 Q CB 1.464 30.045 28.738 -0.263 0.000 1.416 144 Q HN -0.027 nan 8.270 nan 0.000 0.451 145 Q N 1.186 120.815 119.800 -0.285 0.000 2.361 145 Q HA 0.378 4.718 4.340 0.000 0.000 0.250 145 Q C -0.806 174.817 176.000 -0.629 0.000 1.023 145 Q CA 0.294 55.809 55.803 -0.480 0.000 0.915 145 Q CB 0.284 28.865 28.738 -0.261 0.000 1.238 145 Q HN 0.518 nan 8.270 nan 0.000 0.451 146 I N 3.873 123.957 120.570 -0.810 0.000 2.476 146 I HA 0.331 4.501 4.170 0.000 0.000 0.281 146 I C -0.793 174.960 176.117 -0.605 0.000 1.040 146 I CA -0.581 60.360 61.300 -0.599 0.000 1.094 146 I CB 0.862 38.540 38.000 -0.538 0.000 1.219 146 I HN 0.317 nan 8.210 nan 0.000 0.450 147 F N 5.601 125.505 119.950 -0.077 0.000 2.443 147 F HA 0.502 5.030 4.527 0.000 0.000 0.335 147 F C 0.331 176.063 175.800 -0.113 0.000 1.104 147 F CA -0.902 57.037 58.000 -0.103 0.000 1.013 147 F CB 1.190 40.142 39.000 -0.079 0.000 1.136 147 F HN 0.137 nan 8.300 nan 0.000 0.470 148 L N 4.507 125.694 121.223 -0.061 0.000 2.453 148 L HA 0.407 4.747 4.340 0.000 0.000 0.272 148 L C 0.001 176.872 176.870 0.002 0.000 1.182 148 L CA -0.117 54.569 54.840 -0.257 0.000 0.858 148 L CB 0.378 41.883 42.059 -0.923 0.000 1.120 148 L HN 0.737 nan 8.230 nan 0.000 0.474 149 R N 0.686 121.351 120.500 0.275 0.000 2.584 149 R HA 0.419 4.759 4.340 0.000 0.000 0.276 149 R C -1.547 175.011 176.300 0.429 0.000 1.046 149 R CA -1.061 55.219 56.100 0.300 0.000 0.906 149 R CB 1.434 31.833 30.300 0.165 0.000 1.215 149 R HN 0.341 nan 8.270 nan 0.000 0.449 150 D N 2.614 123.214 120.400 0.333 0.000 2.478 150 D HA 0.050 4.690 4.640 0.000 0.000 0.234 150 D C 0.644 177.016 176.300 0.121 0.000 1.154 150 D CA 0.341 54.457 54.000 0.194 0.000 0.874 150 D CB 0.799 41.714 40.800 0.192 0.000 1.198 150 D HN 0.385 nan 8.370 nan 0.000 0.455 151 I N 1.500 122.105 120.570 0.058 0.000 2.752 151 I HA -0.101 4.069 4.170 0.000 0.000 0.287 151 I C 1.147 177.323 176.117 0.099 0.000 1.188 151 I CA 0.533 61.881 61.300 0.081 0.000 1.427 151 I CB 0.368 38.416 38.000 0.080 0.000 1.365 151 I HN 0.110 nan 8.210 nan 0.000 0.585 152 E N 5.809 126.073 120.200 0.107 0.000 2.249 152 E HA 0.211 4.561 4.350 0.000 0.000 0.280 152 E C -0.671 175.979 176.600 0.084 0.000 1.016 152 E CA -0.753 55.706 56.400 0.098 0.000 0.830 152 E CB 1.222 30.998 29.700 0.127 0.000 1.081 152 E HN 0.378 nan 8.360 nan 0.000 0.395 153 Q N 0.000 119.841 119.800 0.069 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 153 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481