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 2fa1_1_B DATA FIRST_RESID 83 DATA SEQUENCE HMNAQARFSQ NLLDQGSHPT SEKLLSVLRP ASGHVADALG ITEGENVIHL DATA SEQUENCE RTLRRVNGVA LCLIDHYFAD LTLWPTLQRF DSGSLHDFLR EQTGIALRRS DATA SEQUENCE QTRISARRAQ AKECQRLEIP NMSPLLCVRT LNHRDGESSP AEYSVSLTRA DATA SEQUENCE DMIEFTMEH 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 83 H HA 0.000 nan 4.556 nan 0.000 0.296 83 H C 0.000 175.339 175.328 0.018 0.000 0.993 83 H CA 0.000 56.059 56.048 0.019 0.000 1.023 83 H CB 0.000 29.771 29.762 0.016 0.000 1.292 84 M N 3.894 123.230 119.600 -0.440 0.000 2.108 84 M HA 0.203 4.684 4.480 0.001 0.000 0.354 84 M C 0.155 176.144 176.300 -0.519 0.000 1.229 84 M CA -0.539 54.557 55.300 -0.340 0.000 1.081 84 M CB 0.583 33.072 32.600 -0.184 0.000 1.606 84 M HN 0.366 nan 8.290 nan 0.000 0.467 85 N N 1.726 120.274 118.700 -0.254 0.000 2.503 85 N HA 0.371 5.111 4.740 0.001 0.000 0.267 85 N C -0.482 174.965 175.510 -0.105 0.000 1.214 85 N CA -0.081 52.879 53.050 -0.151 0.000 0.959 85 N CB 1.184 39.648 38.487 -0.038 0.000 1.142 85 N HN 0.752 nan 8.380 nan 0.000 0.455 86 A N 1.314 124.095 122.820 -0.065 0.000 2.488 86 A HA 0.060 4.381 4.320 0.001 0.000 0.249 86 A C 0.836 178.391 177.584 -0.048 0.000 1.083 86 A CA 0.106 52.114 52.037 -0.048 0.000 0.768 86 A CB 0.156 19.139 19.000 -0.029 0.000 1.017 86 A HN 0.709 nan 8.150 nan 0.000 0.496 87 Q N 0.626 120.397 119.800 -0.047 0.000 2.247 87 Q HA 0.340 4.681 4.340 0.001 0.000 0.211 87 Q C 0.374 176.341 176.000 -0.055 0.000 0.861 87 Q CA 0.443 56.219 55.803 -0.045 0.000 0.949 87 Q CB 0.627 29.344 28.738 -0.035 0.000 1.115 87 Q HN 0.844 nan 8.270 nan 0.000 0.507 88 A N 0.161 122.941 122.820 -0.067 0.000 2.386 88 A HA 0.441 4.761 4.320 0.001 0.000 0.308 88 A C 0.293 177.794 177.584 -0.138 0.000 1.128 88 A CA -0.604 51.384 52.037 -0.082 0.000 0.789 88 A CB 1.294 20.253 19.000 -0.067 0.000 1.325 88 A HN 0.143 nan 8.150 nan 0.000 0.437 89 R N -0.549 119.826 120.500 -0.209 0.000 2.091 89 R HA -0.046 4.295 4.340 0.001 0.000 0.238 89 R C -0.706 175.181 176.300 -0.688 0.000 1.136 89 R CA 1.561 57.376 56.100 -0.475 0.000 0.959 89 R CB -0.173 29.748 30.300 -0.632 0.000 0.856 89 R HN 0.609 nan 8.270 nan 0.000 0.437 90 F N -0.729 119.192 119.950 -0.050 0.000 2.532 90 F HA 0.380 4.908 4.527 0.001 0.000 0.321 90 F C -0.261 175.503 175.800 -0.060 0.000 1.089 90 F CA -0.957 57.016 58.000 -0.046 0.000 0.926 90 F CB 2.343 41.307 39.000 -0.060 0.000 1.168 90 F HN -0.238 nan 8.300 nan 0.000 0.459 91 S N 1.710 117.500 115.700 0.151 0.000 2.454 91 S HA 0.536 5.007 4.470 0.001 0.000 0.306 91 S C -1.102 173.573 174.600 0.126 0.000 1.100 91 S CA -0.665 57.588 58.200 0.089 0.000 1.087 91 S CB 1.680 64.928 63.200 0.080 0.000 1.019 91 S HN 0.517 nan 8.310 nan 0.000 0.480 92 Q N 2.808 122.678 119.800 0.116 0.000 2.304 92 Q HA 0.329 4.669 4.340 0.001 0.000 0.270 92 Q C -0.822 175.349 176.000 0.286 0.000 1.035 92 Q CA -0.557 55.368 55.803 0.204 0.000 0.781 92 Q CB 1.011 29.867 28.738 0.196 0.000 1.261 92 Q HN 0.585 nan 8.270 nan 0.000 0.444 93 N N 3.948 122.772 118.700 0.206 0.000 2.483 93 N HA -0.047 4.694 4.740 0.001 0.000 0.264 93 N C 0.514 176.117 175.510 0.155 0.000 1.197 93 N CA 0.077 53.219 53.050 0.153 0.000 0.927 93 N CB 0.811 39.346 38.487 0.080 0.000 1.065 93 N HN 0.799 nan 8.380 nan 0.000 0.461 94 L N 5.305 126.581 121.223 0.088 0.000 2.046 94 L HA -0.123 4.217 4.340 0.001 0.000 0.208 94 L C 1.830 178.648 176.870 -0.087 0.000 1.077 94 L CA 1.502 56.285 54.840 -0.095 0.000 0.747 94 L CB -0.383 41.587 42.059 -0.148 0.000 0.896 94 L HN 0.588 nan 8.230 nan 0.000 0.432 95 L N -0.779 120.421 121.223 -0.039 0.000 2.201 95 L HA -0.129 4.212 4.340 0.001 0.000 0.212 95 L C 1.856 178.720 176.870 -0.010 0.000 1.105 95 L CA 1.254 56.078 54.840 -0.027 0.000 0.775 95 L CB -1.643 40.404 42.059 -0.020 0.000 0.913 95 L HN 0.311 nan 8.230 nan 0.000 0.440 96 D N -0.636 119.768 120.400 0.008 0.000 2.348 96 D HA -0.081 4.559 4.640 0.001 0.000 0.211 96 D C 2.156 178.478 176.300 0.035 0.000 0.998 96 D CA 0.388 54.391 54.000 0.005 0.000 0.873 96 D CB 0.224 41.025 40.800 0.002 0.000 0.925 96 D HN 0.470 nan 8.370 nan 0.000 0.524 97 Q N 0.400 120.238 119.800 0.064 0.000 2.224 97 Q HA -0.013 4.328 4.340 0.001 0.000 0.203 97 Q C 1.792 177.841 176.000 0.082 0.000 0.970 97 Q CA 1.725 57.615 55.803 0.145 0.000 0.865 97 Q CB -0.866 27.974 28.738 0.172 0.000 0.922 97 Q HN 0.113 nan 8.270 nan 0.000 0.445 98 G N -0.541 108.252 108.800 -0.013 0.000 2.985 98 G HA2 0.086 4.047 3.960 0.001 0.000 0.209 98 G HA3 0.086 4.047 3.960 0.001 0.000 0.209 98 G C 0.290 175.158 174.900 -0.053 0.000 1.165 98 G CA 0.189 45.261 45.100 -0.047 0.000 0.776 98 G HN 0.308 nan 8.290 nan 0.000 0.541 99 S N -0.418 115.240 115.700 -0.070 0.000 2.607 99 S HA 0.144 4.615 4.470 0.001 0.000 0.196 99 S C -0.700 173.894 174.600 -0.011 0.000 0.911 99 S CA -0.640 57.478 58.200 -0.137 0.000 1.133 99 S CB -0.445 62.459 63.200 -0.493 0.000 1.612 99 S HN 0.424 nan 8.310 nan 0.000 0.437 100 H N 2.469 121.544 119.070 0.008 0.000 2.732 100 H HA 0.250 4.806 4.556 0.001 0.000 0.351 100 H C -2.016 173.343 175.328 0.052 0.000 1.090 100 H CA -0.685 55.381 56.048 0.030 0.000 1.431 100 H CB 1.758 31.538 29.762 0.030 0.000 1.447 100 H HN 0.270 nan 8.280 nan 0.000 0.582 101 P HA -0.045 nan 4.420 nan 0.000 0.242 101 P C 1.010 178.398 177.300 0.147 0.000 1.197 101 P CA 0.800 63.928 63.100 0.047 0.000 0.765 101 P CB 0.054 31.726 31.700 -0.047 0.000 0.936 102 T N -5.194 109.547 114.554 0.312 0.000 3.054 102 T HA 0.137 4.488 4.350 0.001 0.000 0.255 102 T C 0.778 175.538 174.700 0.099 0.000 1.035 102 T CA -0.247 61.951 62.100 0.163 0.000 0.941 102 T CB -0.669 68.279 68.868 0.133 0.000 1.026 102 T HN -0.003 nan 8.240 nan 0.000 0.533 103 S N 1.519 117.313 115.700 0.156 0.000 2.560 103 S HA 0.179 4.650 4.470 0.001 0.000 0.284 103 S C -0.277 174.383 174.600 0.100 0.000 1.327 103 S CA -0.198 58.085 58.200 0.139 0.000 1.055 103 S CB 0.215 63.551 63.200 0.227 0.000 0.868 103 S HN 0.466 nan 8.310 nan 0.000 0.506 104 E N 2.527 122.768 120.200 0.068 0.000 2.222 104 E HA 0.227 4.578 4.350 0.001 0.000 0.267 104 E C -0.796 175.836 176.600 0.054 0.000 0.884 104 E CA -0.738 55.662 56.400 0.001 0.000 0.764 104 E CB 1.747 31.429 29.700 -0.031 0.000 1.169 104 E HN 0.650 nan 8.360 nan 0.000 0.413 105 K N 3.524 123.928 120.400 0.006 0.000 2.379 105 K HA 0.135 4.456 4.320 0.001 0.000 0.284 105 K C 0.678 177.286 176.600 0.014 0.000 1.044 105 K CA -0.003 56.329 56.287 0.075 0.000 0.974 105 K CB 0.459 33.002 32.500 0.072 0.000 0.962 105 K HN 0.473 nan 8.250 nan 0.000 0.474 106 L N 4.126 125.367 121.223 0.029 0.000 2.470 106 L HA 0.196 4.537 4.340 0.001 0.000 0.219 106 L C 0.236 177.102 176.870 -0.006 0.000 1.071 106 L CA -0.032 54.810 54.840 0.004 0.000 0.850 106 L CB 0.130 42.194 42.059 0.008 0.000 1.040 106 L HN 0.548 nan 8.230 nan 0.000 0.475 107 L N -0.468 120.749 121.223 -0.012 0.000 2.506 107 L HA 0.500 4.840 4.340 0.001 0.000 0.257 107 L C -1.325 175.538 176.870 -0.012 0.000 0.964 107 L CA -0.096 54.724 54.840 -0.033 0.000 0.836 107 L CB 2.360 44.354 42.059 -0.109 0.000 1.384 107 L HN -0.017 nan 8.230 nan 0.000 0.410 108 S N 3.245 118.986 115.700 0.068 0.000 2.750 108 S HA 0.789 5.260 4.470 0.001 0.000 0.276 108 S C -0.914 173.912 174.600 0.378 0.000 1.165 108 S CA -0.179 58.148 58.200 0.212 0.000 1.047 108 S CB 0.930 64.257 63.200 0.211 0.000 1.056 108 S HN 1.403 nan 8.310 nan 0.000 0.481 109 V N 0.571 120.649 119.914 0.274 0.000 3.114 109 V HA 0.718 4.839 4.120 0.001 0.000 0.308 109 V C -0.915 175.037 176.094 -0.236 0.000 1.168 109 V CA -1.345 61.020 62.300 0.108 0.000 1.015 109 V CB 1.548 33.414 31.823 0.071 0.000 1.050 109 V HN 0.863 nan 8.190 nan 0.000 0.433 110 L N 3.506 124.421 121.223 -0.513 0.000 2.305 110 L HA 0.809 5.149 4.340 0.001 0.000 0.281 110 L C 0.282 177.060 176.870 -0.152 0.000 1.085 110 L CA -0.295 54.265 54.840 -0.466 0.000 0.813 110 L CB 1.208 42.887 42.059 -0.633 0.000 1.157 110 L HN 1.003 nan 8.230 nan 0.000 0.436 111 R N 2.790 123.261 120.500 -0.048 0.000 2.680 111 R HA 0.620 4.961 4.340 0.001 0.000 0.269 111 R C -3.083 173.229 176.300 0.019 0.000 1.026 111 R CA -1.921 54.192 56.100 0.021 0.000 0.889 111 R CB 1.246 31.611 30.300 0.109 0.000 1.241 111 R HN 0.126 nan 8.270 nan 0.000 0.463 112 P HA 0.094 nan 4.420 nan 0.000 0.271 112 P C -0.656 176.637 177.300 -0.012 0.000 1.216 112 P CA -0.196 62.900 63.100 -0.006 0.000 0.776 112 P CB 0.950 32.646 31.700 -0.007 0.000 0.881 113 A N 3.172 125.970 122.820 -0.036 0.000 2.451 113 A HA 0.367 4.688 4.320 0.001 0.000 0.266 113 A C 0.891 178.420 177.584 -0.091 0.000 1.119 113 A CA -0.063 51.922 52.037 -0.086 0.000 0.786 113 A CB -0.733 18.210 19.000 -0.096 0.000 1.061 113 A HN 0.624 nan 8.150 nan 0.000 0.503 114 S N 2.496 118.129 115.700 -0.113 0.000 2.580 114 S HA 0.242 4.712 4.470 0.001 0.000 0.261 114 S C 1.441 175.991 174.600 -0.083 0.000 1.366 114 S CA 0.026 58.183 58.200 -0.072 0.000 0.996 114 S CB 0.463 63.643 63.200 -0.032 0.000 0.902 114 S HN 1.289 nan 8.310 nan 0.000 0.566 115 G N 0.182 108.960 108.800 -0.037 0.000 2.422 115 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 115 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 115 G C 1.510 176.380 174.900 -0.050 0.000 1.140 115 G CA 0.960 46.035 45.100 -0.042 0.000 0.775 115 G HN 1.021 nan 8.290 nan 0.000 0.545 116 H N 0.104 119.098 119.070 -0.127 0.000 2.395 116 H HA 0.042 4.598 4.556 0.001 0.000 0.299 116 H C 2.343 177.518 175.328 -0.255 0.000 1.070 116 H CA 1.313 57.272 56.048 -0.149 0.000 1.356 116 H CB -0.159 29.554 29.762 -0.082 0.000 1.401 116 H HN 0.158 nan 8.280 nan 0.000 0.524 117 V N 1.928 121.454 119.914 -0.646 0.000 2.295 117 V HA -0.229 3.892 4.120 0.001 0.000 0.246 117 V C 3.234 179.058 176.094 -0.450 0.000 1.049 117 V CA 1.623 63.509 62.300 -0.689 0.000 1.024 117 V CB -1.229 30.149 31.823 -0.741 0.000 0.648 117 V HN 0.638 nan 8.190 nan 0.000 0.447 118 A N 0.052 122.696 122.820 -0.294 0.000 1.883 118 A HA -0.316 4.004 4.320 0.001 0.000 0.217 118 A C 1.942 179.402 177.584 -0.207 0.000 1.186 118 A CA 2.438 54.356 52.037 -0.199 0.000 0.624 118 A CB -0.809 18.113 19.000 -0.130 0.000 0.822 118 A HN 0.583 nan 8.150 nan 0.000 0.444 119 D N -0.348 119.919 120.400 -0.222 0.000 2.117 119 D HA 0.004 4.645 4.640 0.001 0.000 0.197 119 D C 2.240 178.376 176.300 -0.272 0.000 0.987 119 D CA 1.534 55.412 54.000 -0.203 0.000 0.829 119 D CB -0.166 40.540 40.800 -0.157 0.000 0.961 119 D HN 0.453 nan 8.370 nan 0.000 0.460 120 A N 0.177 122.712 122.820 -0.474 0.000 1.902 120 A HA -0.113 4.208 4.320 0.001 0.000 0.217 120 A C 2.066 179.439 177.584 -0.351 0.000 1.181 120 A CA 0.965 52.662 52.037 -0.567 0.000 0.623 120 A CB -0.684 17.491 19.000 -1.376 0.000 0.818 120 A HN 0.235 nan 8.150 nan 0.000 0.443 121 L N -1.056 119.987 121.223 -0.300 0.000 2.478 121 L HA 0.128 4.468 4.340 0.001 0.000 0.223 121 L C 1.518 178.317 176.870 -0.118 0.000 1.140 121 L CA 0.472 55.209 54.840 -0.171 0.000 0.842 121 L CB -0.392 41.593 42.059 -0.123 0.000 0.953 121 L HN 0.608 nan 8.230 nan 0.000 0.452 122 G N 1.750 110.476 108.800 -0.123 0.000 2.272 122 G HA2 -0.277 3.684 3.960 0.001 0.000 0.280 122 G HA3 -0.277 3.684 3.960 0.001 0.000 0.280 122 G C 0.026 174.887 174.900 -0.064 0.000 1.067 122 G CA 0.728 45.780 45.100 -0.080 0.000 0.902 122 G HN 0.506 nan 8.290 nan 0.000 0.500 123 I N -4.424 116.100 120.570 -0.077 0.000 3.516 123 I HA 0.880 5.050 4.170 0.001 0.000 0.302 123 I C 0.122 176.203 176.117 -0.059 0.000 1.143 123 I CA -1.327 59.938 61.300 -0.057 0.000 1.003 123 I CB 1.516 39.486 38.000 -0.049 0.000 1.347 123 I HN -0.052 nan 8.210 nan 0.000 0.486 124 T N 1.215 115.741 114.554 -0.046 0.000 2.743 124 T HA 0.194 4.545 4.350 0.001 0.000 0.293 124 T C -0.205 174.466 174.700 -0.048 0.000 0.945 124 T CA -0.195 61.879 62.100 -0.042 0.000 1.030 124 T CB 0.622 69.472 68.868 -0.030 0.000 0.912 124 T HN 0.661 nan 8.240 nan 0.000 0.483 125 E N 1.886 122.055 120.200 -0.051 0.000 2.765 125 E HA 0.119 4.469 4.350 0.001 0.000 0.256 125 E C 1.345 177.923 176.600 -0.037 0.000 0.935 125 E CA 1.171 57.541 56.400 -0.049 0.000 0.954 125 E CB -0.343 29.331 29.700 -0.043 0.000 0.908 125 E HN 0.977 nan 8.360 nan 0.000 0.500 126 G N 3.509 112.287 108.800 -0.037 0.000 2.195 126 G HA2 -0.235 3.725 3.960 0.001 0.000 0.246 126 G HA3 -0.235 3.725 3.960 0.001 0.000 0.246 126 G C -0.054 174.831 174.900 -0.025 0.000 0.984 126 G CA 0.176 45.260 45.100 -0.026 0.000 0.633 126 G HN 0.567 nan 8.290 nan 0.000 0.525 127 E N 1.214 121.397 120.200 -0.029 0.000 2.354 127 E HA 0.286 4.637 4.350 0.001 0.000 0.269 127 E C 0.571 177.157 176.600 -0.024 0.000 1.036 127 E CA -0.614 55.771 56.400 -0.025 0.000 0.876 127 E CB 0.328 30.014 29.700 -0.023 0.000 1.009 127 E HN 0.296 nan 8.360 nan 0.000 0.416 128 N N 0.815 119.498 118.700 -0.027 0.000 2.458 128 N HA 0.070 4.811 4.740 0.001 0.000 0.258 128 N C -0.329 175.171 175.510 -0.016 0.000 1.219 128 N CA 0.041 53.069 53.050 -0.037 0.000 0.902 128 N CB 0.593 39.035 38.487 -0.075 0.000 1.076 128 N HN 0.229 nan 8.380 nan 0.000 0.455 129 V N -0.506 119.414 119.914 0.010 0.000 3.074 129 V HA 0.613 4.733 4.120 0.001 0.000 0.314 129 V C 0.119 176.265 176.094 0.086 0.000 1.117 129 V CA -1.096 61.252 62.300 0.080 0.000 1.014 129 V CB 1.562 33.472 31.823 0.146 0.000 1.057 129 V HN 0.407 nan 8.190 nan 0.000 0.438 130 I N 2.243 122.924 120.570 0.185 0.000 2.395 130 I HA 0.385 4.556 4.170 0.001 0.000 0.289 130 I C -0.066 176.296 176.117 0.408 0.000 1.023 130 I CA -0.109 61.318 61.300 0.211 0.000 1.350 130 I CB 0.651 38.857 38.000 0.343 0.000 1.409 130 I HN 0.845 nan 8.210 nan 0.000 0.507 131 H N 7.068 126.256 119.070 0.197 0.000 2.646 131 H HA 0.496 5.052 4.556 0.001 0.000 0.328 131 H C -1.613 173.804 175.328 0.148 0.000 0.998 131 H CA -0.986 55.133 56.048 0.118 0.000 1.225 131 H CB 1.316 31.147 29.762 0.116 0.000 1.457 131 H HN 0.368 nan 8.280 nan 0.000 0.505 132 L N 4.946 126.294 121.223 0.208 0.000 2.334 132 L HA 0.439 4.780 4.340 0.001 0.000 0.276 132 L C -0.140 176.741 176.870 0.017 0.000 1.014 132 L CA -0.466 54.409 54.840 0.059 0.000 0.815 132 L CB 1.786 43.940 42.059 0.157 0.000 1.268 132 L HN 0.608 nan 8.230 nan 0.000 0.428 133 R N 1.005 121.457 120.500 -0.081 0.000 2.494 133 R HA 0.768 5.109 4.340 0.001 0.000 0.305 133 R C -0.999 175.365 176.300 0.108 0.000 0.959 133 R CA -0.303 55.814 56.100 0.028 0.000 0.864 133 R CB 1.391 31.658 30.300 -0.055 0.000 1.159 133 R HN 0.818 nan 8.270 nan 0.000 0.446 134 T N 1.131 115.783 114.554 0.164 0.000 2.916 134 T HA 0.648 4.999 4.350 0.001 0.000 0.292 134 T C -1.069 173.692 174.700 0.101 0.000 1.055 134 T CA -0.891 61.314 62.100 0.174 0.000 1.009 134 T CB 1.788 70.823 68.868 0.278 0.000 1.118 134 T HN 0.375 nan 8.240 nan 0.000 0.497 135 L N 0.526 121.793 121.223 0.073 0.000 2.455 135 L HA 0.698 5.039 4.340 0.001 0.000 0.264 135 L C -0.762 176.109 176.870 0.002 0.000 0.968 135 L CA -0.726 54.127 54.840 0.023 0.000 0.827 135 L CB 2.265 44.328 42.059 0.007 0.000 1.317 135 L HN 0.940 nan 8.230 nan 0.000 0.407 136 R N 4.063 124.536 120.500 -0.045 0.000 2.445 136 R HA 0.710 5.051 4.340 0.001 0.000 0.308 136 R C -1.088 175.134 176.300 -0.130 0.000 0.961 136 R CA -0.631 55.404 56.100 -0.108 0.000 0.862 136 R CB 1.243 31.411 30.300 -0.221 0.000 1.144 136 R HN 0.757 nan 8.270 nan 0.000 0.447 137 R N 2.199 122.623 120.500 -0.127 0.000 2.803 137 R HA 0.534 4.875 4.340 0.001 0.000 0.276 137 R C -1.149 175.044 176.300 -0.179 0.000 0.978 137 R CA -1.000 55.021 56.100 -0.133 0.000 0.939 137 R CB 2.527 32.780 30.300 -0.079 0.000 1.179 137 R HN 0.272 nan 8.270 nan 0.000 0.472 138 V N 2.937 122.729 119.914 -0.204 0.000 2.483 138 V HA 0.176 4.297 4.120 0.001 0.000 0.297 138 V C -0.190 175.864 176.094 -0.068 0.000 1.027 138 V CA -0.970 61.206 62.300 -0.206 0.000 0.855 138 V CB 1.510 33.046 31.823 -0.479 0.000 0.995 138 V HN 0.845 nan 8.190 nan 0.000 0.424 139 N N 4.135 122.819 118.700 -0.027 0.000 2.727 139 N HA -0.230 4.511 4.740 0.001 0.000 0.249 139 N C 1.187 176.696 175.510 -0.001 0.000 1.048 139 N CA 1.572 54.627 53.050 0.007 0.000 0.714 139 N CB -0.926 37.589 38.487 0.048 0.000 0.959 139 N HN 1.521 nan 8.380 nan 0.000 0.544 140 G N -2.854 105.934 108.800 -0.020 0.000 2.268 140 G HA2 -0.326 3.635 3.960 0.001 0.000 0.240 140 G HA3 -0.326 3.635 3.960 0.001 0.000 0.240 140 G C 0.008 174.894 174.900 -0.022 0.000 1.010 140 G CA 0.209 45.298 45.100 -0.018 0.000 0.618 140 G HN 0.462 nan 8.290 nan 0.000 0.516 141 V N 2.298 122.197 119.914 -0.026 0.000 2.385 141 V HA 0.686 4.807 4.120 0.001 0.000 0.269 141 V C 1.008 177.071 176.094 -0.051 0.000 1.043 141 V CA -0.254 62.033 62.300 -0.022 0.000 0.906 141 V CB 1.043 32.870 31.823 0.007 0.000 0.995 141 V HN 1.140 nan 8.190 nan 0.000 0.467 142 A N 5.692 128.489 122.820 -0.039 0.000 2.524 142 A HA 0.489 4.810 4.320 0.001 0.000 0.250 142 A C 0.722 178.271 177.584 -0.059 0.000 1.078 142 A CA 0.177 52.184 52.037 -0.050 0.000 0.761 142 A CB 0.121 19.104 19.000 -0.028 0.000 1.012 142 A HN 0.919 nan 8.150 nan 0.000 0.500 143 L N 1.377 122.545 121.223 -0.092 0.000 2.694 143 L HA 0.217 4.558 4.340 0.001 0.000 0.228 143 L C 0.481 177.304 176.870 -0.078 0.000 1.048 143 L CA 0.193 54.972 54.840 -0.102 0.000 0.887 143 L CB 0.624 42.561 42.059 -0.204 0.000 1.265 143 L HN 0.716 nan 8.230 nan 0.000 0.492 144 C N 1.070 120.324 119.300 -0.077 0.000 2.608 144 C HA 0.685 5.145 4.460 0.001 0.000 0.325 144 C C -1.214 173.763 174.990 -0.022 0.000 1.147 144 C CA -0.848 58.148 59.018 -0.037 0.000 1.359 144 C CB 1.087 28.804 27.740 -0.038 0.000 1.912 144 C HN 0.192 nan 8.230 nan 0.000 0.466 145 L N 7.258 128.476 121.223 -0.007 0.000 2.341 145 L HA 0.836 5.177 4.340 0.001 0.000 0.278 145 L C -0.947 175.908 176.870 -0.024 0.000 1.005 145 L CA -0.219 54.620 54.840 -0.001 0.000 0.818 145 L CB 1.297 43.360 42.059 0.006 0.000 1.259 145 L HN 0.689 nan 8.230 nan 0.000 0.418 146 I N 3.835 124.381 120.570 -0.040 0.000 2.533 146 I HA 0.369 4.540 4.170 0.001 0.000 0.290 146 I C -1.144 174.858 176.117 -0.193 0.000 1.056 146 I CA -0.703 60.484 61.300 -0.189 0.000 1.057 146 I CB 2.125 39.917 38.000 -0.347 0.000 1.240 146 I HN 0.493 nan 8.210 nan 0.000 0.423 147 D N 5.112 125.356 120.400 -0.260 0.000 2.303 147 D HA 0.346 4.987 4.640 0.001 0.000 0.236 147 D C -0.643 175.332 176.300 -0.541 0.000 1.068 147 D CA -0.207 53.648 54.000 -0.242 0.000 0.830 147 D CB 1.309 42.023 40.800 -0.143 0.000 1.109 147 D HN 0.417 nan 8.370 nan 0.000 0.496 148 H N 2.473 121.327 119.070 -0.361 0.000 2.505 148 H HA 0.262 4.819 4.556 0.001 0.000 0.338 148 H C -0.747 174.305 175.328 -0.459 0.000 1.057 148 H CA -0.422 55.414 56.048 -0.353 0.000 1.202 148 H CB 1.258 30.977 29.762 -0.071 0.000 1.466 148 H HN 0.348 nan 8.280 nan 0.000 0.499 149 Y N 2.417 122.654 120.300 -0.106 0.000 2.350 149 Y HA 0.309 4.859 4.550 0.001 0.000 0.338 149 Y C -0.542 175.249 175.900 -0.182 0.000 0.961 149 Y CA -0.712 57.387 58.100 -0.003 0.000 1.100 149 Y CB 1.182 39.641 38.460 -0.002 0.000 1.179 149 Y HN 0.422 nan 8.280 nan 0.000 0.454 150 F N 0.458 120.546 119.950 0.230 0.000 2.508 150 F HA 0.599 5.127 4.527 0.001 0.000 0.325 150 F C 0.792 176.656 175.800 0.107 0.000 1.090 150 F CA -0.894 57.191 58.000 0.142 0.000 0.945 150 F CB 2.152 41.225 39.000 0.121 0.000 1.156 150 F HN 0.621 nan 8.300 nan 0.000 0.463 151 A N 0.331 123.282 122.820 0.219 0.000 2.147 151 A HA 0.019 4.339 4.320 0.001 0.000 0.211 151 A C 0.463 178.117 177.584 0.118 0.000 1.160 151 A CA 0.379 52.490 52.037 0.124 0.000 0.781 151 A CB -0.248 18.782 19.000 0.050 0.000 0.842 151 A HN 0.624 nan 8.150 nan 0.000 0.475 152 D N 0.666 121.159 120.400 0.155 0.000 2.441 152 D HA 0.293 4.934 4.640 0.001 0.000 0.221 152 D C 0.842 177.208 176.300 0.111 0.000 1.156 152 D CA -0.201 53.864 54.000 0.109 0.000 0.896 152 D CB 0.346 41.205 40.800 0.099 0.000 1.028 152 D HN 0.264 nan 8.370 nan 0.000 0.509 153 L N 2.665 123.941 121.223 0.088 0.000 2.465 153 L HA -0.097 4.244 4.340 0.001 0.000 0.224 153 L C 2.379 179.325 176.870 0.126 0.000 1.145 153 L CA 0.999 55.898 54.840 0.099 0.000 0.834 153 L CB -0.564 41.522 42.059 0.045 0.000 0.944 153 L HN 0.457 nan 8.230 nan 0.000 0.451 154 T N -2.320 112.286 114.554 0.087 0.000 2.977 154 T HA -0.140 4.210 4.350 0.001 0.000 0.271 154 T C 1.597 176.339 174.700 0.070 0.000 1.105 154 T CA 0.847 62.991 62.100 0.073 0.000 1.116 154 T CB -0.327 68.566 68.868 0.042 0.000 0.878 154 T HN 0.347 nan 8.240 nan 0.000 0.509 155 L N -0.965 120.301 121.223 0.072 0.000 2.554 155 L HA 0.238 4.579 4.340 0.001 0.000 0.226 155 L C 2.436 179.348 176.870 0.071 0.000 1.137 155 L CA 0.029 54.877 54.840 0.014 0.000 0.863 155 L CB -0.600 41.414 42.059 -0.076 0.000 0.985 155 L HN 0.441 nan 8.230 nan 0.000 0.451 156 W N 3.169 124.440 121.300 -0.048 0.000 2.335 156 W HA -0.153 4.508 4.660 0.001 0.000 0.311 156 W C -0.889 175.623 176.519 -0.012 0.000 1.213 156 W CA 1.297 58.626 57.345 -0.027 0.000 1.274 156 W CB -0.978 28.484 29.460 0.003 0.000 1.148 156 W HN 0.106 nan 8.180 nan 0.000 0.498 157 P HA -0.131 nan 4.420 nan 0.000 0.220 157 P C 1.526 178.695 177.300 -0.218 0.000 1.148 157 P CA 2.446 65.388 63.100 -0.263 0.000 0.803 157 P CB -0.198 31.444 31.700 -0.097 0.000 0.782 158 T N -0.610 113.861 114.554 -0.138 0.000 2.735 158 T HA -0.001 4.350 4.350 0.001 0.000 0.256 158 T C 1.707 176.424 174.700 0.028 0.000 1.042 158 T CA 0.926 62.983 62.100 -0.071 0.000 1.147 158 T CB -0.908 67.881 68.868 -0.131 0.000 0.865 158 T HN 0.038 nan 8.240 nan 0.000 0.421 159 L N 1.695 122.875 121.223 -0.071 0.000 2.201 159 L HA -0.117 4.224 4.340 0.001 0.000 0.212 159 L C 2.929 179.737 176.870 -0.104 0.000 1.105 159 L CA 1.109 55.925 54.840 -0.040 0.000 0.775 159 L CB -0.670 41.281 42.059 -0.180 0.000 0.913 159 L HN 0.483 nan 8.230 nan 0.000 0.440 160 Q N -0.361 119.169 119.800 -0.450 0.000 2.364 160 Q HA -0.149 4.191 4.340 0.001 0.000 0.207 160 Q C 1.690 177.517 176.000 -0.288 0.000 0.970 160 Q CA 0.823 56.259 55.803 -0.612 0.000 0.888 160 Q CB -0.047 27.899 28.738 -1.319 0.000 0.951 160 Q HN 0.346 nan 8.270 nan 0.000 0.469 161 R N -0.063 120.340 120.500 -0.161 0.000 2.300 161 R HA 0.147 4.488 4.340 0.001 0.000 0.199 161 R C 0.073 176.202 176.300 -0.285 0.000 0.920 161 R CA -0.188 55.840 56.100 -0.119 0.000 1.046 161 R CB -0.323 29.997 30.300 0.034 0.000 0.984 161 R HN 0.240 nan 8.270 nan 0.000 0.493 162 F N 2.031 121.708 119.950 -0.456 0.000 2.572 162 F HA -0.070 4.458 4.527 0.001 0.000 0.370 162 F C 1.223 176.744 175.800 -0.464 0.000 1.103 162 F CA 0.204 57.723 58.000 -0.801 0.000 1.286 162 F CB 0.699 39.431 39.000 -0.446 0.000 1.105 162 F HN -0.026 nan 8.300 nan 0.000 0.583 163 D N 1.727 121.274 120.400 -1.420 0.000 2.753 163 D HA 0.158 4.799 4.640 0.001 0.000 0.291 163 D C -0.505 175.177 176.300 -1.030 0.000 1.075 163 D CA 0.812 54.266 54.000 -0.910 0.000 0.946 163 D CB 0.557 41.011 40.800 -0.576 0.000 1.376 163 D HN 0.529 nan 8.370 nan 0.000 0.482 164 S N -1.591 113.351 115.700 -1.263 0.000 2.595 164 S HA 0.637 5.107 4.470 0.001 0.000 0.270 164 S C 0.186 174.546 174.600 -0.400 0.000 1.145 164 S CA -0.238 57.579 58.200 -0.638 0.000 0.825 164 S CB 1.290 64.301 63.200 -0.315 0.000 1.107 164 S HN 0.933 nan 8.310 nan 0.000 0.461 165 G N 1.012 109.810 108.800 -0.004 0.000 2.582 165 G HA2 0.152 4.112 3.960 0.001 0.000 0.222 165 G HA3 0.152 4.112 3.960 0.001 0.000 0.222 165 G C -0.127 174.980 174.900 0.344 0.000 1.311 165 G CA -0.164 45.029 45.100 0.156 0.000 0.915 165 G HN 2.087 nan 8.290 nan 0.000 0.528 166 S N -0.277 115.572 115.700 0.247 0.000 2.430 166 S HA 0.336 4.806 4.470 0.001 0.000 0.282 166 S C 1.630 176.343 174.600 0.187 0.000 1.186 166 S CA 0.417 58.719 58.200 0.170 0.000 1.060 166 S CB 0.788 64.049 63.200 0.101 0.000 0.966 166 S HN 1.729 nan 8.310 nan 0.000 0.501 167 L N 6.326 127.484 121.223 -0.108 0.000 2.042 167 L HA -0.076 4.265 4.340 0.001 0.000 0.210 167 L C 2.061 178.953 176.870 0.037 0.000 1.076 167 L CA 2.049 56.599 54.840 -0.484 0.000 0.749 167 L CB -0.827 40.760 42.059 -0.788 0.000 0.893 167 L HN 0.922 nan 8.230 nan 0.000 0.432 168 H N -1.565 117.486 119.070 -0.032 0.000 2.395 168 H HA -0.102 4.455 4.556 0.001 0.000 0.299 168 H C 1.593 176.944 175.328 0.037 0.000 1.070 168 H CA 0.710 56.771 56.048 0.021 0.000 1.356 168 H CB 0.264 30.050 29.762 0.040 0.000 1.401 168 H HN 0.386 nan 8.280 nan 0.000 0.524 169 D N 0.755 121.277 120.400 0.204 0.000 2.104 169 D HA -0.164 4.476 4.640 0.001 0.000 0.194 169 D C 1.923 178.314 176.300 0.151 0.000 0.994 169 D CA 0.773 54.861 54.000 0.146 0.000 0.830 169 D CB -0.519 40.368 40.800 0.144 0.000 0.959 169 D HN 0.212 nan 8.370 nan 0.000 0.452 170 F N 1.306 121.312 119.950 0.093 0.000 2.069 170 F HA -0.200 4.327 4.527 0.001 0.000 0.298 170 F C 2.126 177.945 175.800 0.032 0.000 1.113 170 F CA 0.992 59.053 58.000 0.102 0.000 1.214 170 F CB -0.568 38.588 39.000 0.260 0.000 0.978 170 F HN -0.054 nan 8.300 nan 0.000 0.474 171 L N 0.927 122.075 121.223 -0.124 0.000 2.042 171 L HA -0.172 4.168 4.340 0.001 0.000 0.210 171 L C 2.614 179.362 176.870 -0.203 0.000 1.076 171 L CA 1.973 56.669 54.840 -0.240 0.000 0.749 171 L CB -0.962 41.024 42.059 -0.121 0.000 0.893 171 L HN 0.215 nan 8.230 nan 0.000 0.432 172 R N -0.507 119.931 120.500 -0.103 0.000 2.081 172 R HA -0.180 4.160 4.340 0.001 0.000 0.235 172 R C 2.167 178.407 176.300 -0.100 0.000 1.131 172 R CA 1.890 57.944 56.100 -0.076 0.000 0.960 172 R CB -0.174 30.114 30.300 -0.019 0.000 0.856 172 R HN 0.533 nan 8.270 nan 0.000 0.436 173 E N -0.207 119.924 120.200 -0.114 0.000 2.072 173 E HA -0.187 4.163 4.350 0.001 0.000 0.191 173 E C 2.191 178.694 176.600 -0.161 0.000 0.985 173 E CA 0.954 57.290 56.400 -0.106 0.000 0.801 173 E CB 0.073 29.728 29.700 -0.076 0.000 0.750 173 E HN 0.280 nan 8.360 nan 0.000 0.452 174 Q N -0.502 119.125 119.800 -0.288 0.000 2.167 174 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 174 Q C 1.996 177.881 176.000 -0.191 0.000 0.970 174 Q CA 1.910 57.533 55.803 -0.300 0.000 0.855 174 Q CB 0.074 28.496 28.738 -0.527 0.000 0.911 174 Q HN 0.456 nan 8.270 nan 0.000 0.438 175 T N -6.409 108.045 114.554 -0.166 0.000 3.087 175 T HA 0.368 4.718 4.350 0.001 0.000 0.283 175 T C 1.228 175.881 174.700 -0.079 0.000 0.956 175 T CA 0.649 62.681 62.100 -0.114 0.000 0.894 175 T CB 0.763 69.561 68.868 -0.117 0.000 1.160 175 T HN 0.297 nan 8.240 nan 0.000 0.532 176 G N 2.024 110.778 108.800 -0.078 0.000 2.196 176 G HA2 -0.247 3.714 3.960 0.001 0.000 0.268 176 G HA3 -0.247 3.714 3.960 0.001 0.000 0.268 176 G C 0.065 174.939 174.900 -0.044 0.000 0.975 176 G CA 0.391 45.460 45.100 -0.052 0.000 0.648 176 G HN 0.707 nan 8.290 nan 0.000 0.538 177 I N 1.527 122.064 120.570 -0.055 0.000 2.396 177 I HA 0.479 4.649 4.170 0.001 0.000 0.289 177 I C 0.805 176.896 176.117 -0.044 0.000 1.056 177 I CA 0.105 61.380 61.300 -0.042 0.000 1.365 177 I CB 1.317 39.291 38.000 -0.043 0.000 1.407 177 I HN 0.268 nan 8.210 nan 0.000 0.509 178 A N 8.208 131.012 122.820 -0.028 0.000 2.271 178 A HA 0.688 5.009 4.320 0.001 0.000 0.317 178 A C -0.495 177.072 177.584 -0.029 0.000 1.245 178 A CA -0.546 51.477 52.037 -0.023 0.000 0.857 178 A CB 0.490 19.489 19.000 -0.001 0.000 1.175 178 A HN 0.680 nan 8.150 nan 0.000 0.512 179 L N 2.574 123.749 121.223 -0.080 0.000 2.350 179 L HA 0.548 4.888 4.340 0.001 0.000 0.275 179 L C 0.783 177.659 176.870 0.009 0.000 1.099 179 L CA -0.293 54.490 54.840 -0.095 0.000 0.808 179 L CB 0.935 42.779 42.059 -0.358 0.000 1.149 179 L HN 0.770 nan 8.230 nan 0.000 0.442 180 R N 3.028 123.561 120.500 0.055 0.000 2.621 180 R HA 0.391 4.732 4.340 0.001 0.000 0.292 180 R C -0.678 175.696 176.300 0.124 0.000 0.969 180 R CA -0.901 55.248 56.100 0.082 0.000 0.887 180 R CB 1.640 31.975 30.300 0.059 0.000 1.180 180 R HN 0.609 nan 8.270 nan 0.000 0.450 181 R N 1.280 121.846 120.500 0.110 0.000 2.537 181 R HA -0.009 4.332 4.340 0.001 0.000 0.280 181 R C 0.922 177.283 176.300 0.102 0.000 1.058 181 R CA 0.597 56.769 56.100 0.119 0.000 1.057 181 R CB 0.793 31.140 30.300 0.078 0.000 0.973 181 R HN 0.826 nan 8.270 nan 0.000 0.438 182 S N 2.704 118.496 115.700 0.154 0.000 2.566 182 S HA 0.083 4.554 4.470 0.001 0.000 0.234 182 S C 0.245 174.872 174.600 0.045 0.000 1.075 182 S CA -0.093 58.122 58.200 0.024 0.000 0.926 182 S CB 0.583 63.636 63.200 -0.244 0.000 0.811 182 S HN 0.683 nan 8.310 nan 0.000 0.518 183 Q N 0.114 119.974 119.800 0.100 0.000 2.389 183 Q HA 0.625 4.966 4.340 0.001 0.000 0.277 183 Q C -1.764 174.275 176.000 0.066 0.000 1.082 183 Q CA -0.521 55.323 55.803 0.069 0.000 0.810 183 Q CB 2.603 31.387 28.738 0.076 0.000 1.374 183 Q HN 0.280 nan 8.270 nan 0.000 0.422 184 T N 1.439 116.017 114.554 0.040 0.000 2.893 184 T HA 0.560 4.911 4.350 0.001 0.000 0.293 184 T C -0.999 173.715 174.700 0.023 0.000 1.027 184 T CA -0.735 61.378 62.100 0.021 0.000 0.988 184 T CB 1.228 70.087 68.868 -0.015 0.000 1.043 184 T HN 0.327 nan 8.240 nan 0.000 0.461 185 R N 2.030 122.547 120.500 0.027 0.000 2.534 185 R HA 0.687 5.028 4.340 0.001 0.000 0.301 185 R C -0.957 175.349 176.300 0.011 0.000 0.961 185 R CA -0.741 55.377 56.100 0.030 0.000 0.871 185 R CB 1.821 32.155 30.300 0.056 0.000 1.170 185 R HN 0.527 nan 8.270 nan 0.000 0.446 186 I N 1.980 122.557 120.570 0.011 0.000 2.466 186 I HA 0.323 4.493 4.170 0.001 0.000 0.289 186 I C -0.203 175.934 176.117 0.035 0.000 1.026 186 I CA -0.498 60.810 61.300 0.012 0.000 1.078 186 I CB 2.116 40.119 38.000 0.005 0.000 1.249 186 I HN 0.695 nan 8.210 nan 0.000 0.429 187 S N 4.488 120.214 115.700 0.044 0.000 2.651 187 S HA 0.941 5.412 4.470 0.001 0.000 0.279 187 S C -1.030 173.602 174.600 0.052 0.000 1.148 187 S CA -0.771 57.455 58.200 0.043 0.000 0.837 187 S CB 2.464 65.684 63.200 0.032 0.000 1.138 187 S HN 0.769 nan 8.310 nan 0.000 0.478 188 A N 1.296 124.141 122.820 0.043 0.000 2.414 188 A HA 0.970 5.290 4.320 0.001 0.000 0.306 188 A C -0.353 177.247 177.584 0.027 0.000 1.054 188 A CA -0.989 51.073 52.037 0.042 0.000 0.724 188 A CB 1.313 20.339 19.000 0.043 0.000 1.267 188 A HN 1.141 nan 8.150 nan 0.000 0.418 189 R N 1.309 121.824 120.500 0.024 0.000 2.752 189 R HA 0.555 4.895 4.340 0.001 0.000 0.271 189 R C -1.225 175.083 176.300 0.013 0.000 1.026 189 R CA -0.956 55.153 56.100 0.015 0.000 0.901 189 R CB 1.120 31.426 30.300 0.010 0.000 1.243 189 R HN 0.665 nan 8.270 nan 0.000 0.463 190 R N 0.371 120.876 120.500 0.009 0.000 2.390 190 R HA 0.353 4.694 4.340 0.001 0.000 0.291 190 R C -0.080 176.224 176.300 0.007 0.000 1.070 190 R CA -0.049 56.056 56.100 0.008 0.000 1.014 190 R CB 1.310 31.613 30.300 0.005 0.000 1.007 190 R HN 0.701 nan 8.270 nan 0.000 0.466 191 A N 3.237 126.061 122.820 0.008 0.000 2.492 191 A HA 0.042 4.362 4.320 0.001 0.000 0.254 191 A C -0.144 177.444 177.584 0.007 0.000 1.091 191 A CA 0.198 52.240 52.037 0.008 0.000 0.768 191 A CB 0.371 19.377 19.000 0.009 0.000 1.028 191 A HN 0.713 nan 8.150 nan 0.000 0.498 192 Q N 1.433 121.236 119.800 0.006 0.000 2.365 192 Q HA 0.579 4.920 4.340 0.001 0.000 0.269 192 Q C 0.425 176.430 176.000 0.008 0.000 1.061 192 Q CA 0.391 56.197 55.803 0.006 0.000 0.816 192 Q CB 1.775 30.515 28.738 0.003 0.000 1.325 192 Q HN 2.007 nan 8.270 nan 0.000 0.446 193 A N 2.255 125.080 122.820 0.009 0.000 5.255 193 A HA -0.271 4.049 4.320 0.001 0.000 0.295 193 A C 0.723 178.316 177.584 0.015 0.000 2.040 193 A CA 1.151 53.194 52.037 0.011 0.000 0.716 193 A CB -1.394 17.613 19.000 0.011 0.000 1.229 193 A HN 0.738 nan 8.150 nan 0.000 0.358 194 K N 0.847 121.259 120.400 0.020 0.000 2.283 194 K HA -0.051 4.270 4.320 0.001 0.000 0.202 194 K C 1.837 178.452 176.600 0.025 0.000 1.048 194 K CA 1.713 58.015 56.287 0.025 0.000 0.948 194 K CB -0.432 32.089 32.500 0.035 0.000 0.742 194 K HN 0.705 nan 8.250 nan 0.000 0.458 195 E N 0.027 120.240 120.200 0.022 0.000 2.051 195 E HA -0.171 4.179 4.350 0.001 0.000 0.192 195 E C 2.201 178.811 176.600 0.015 0.000 0.991 195 E CA 1.410 57.822 56.400 0.020 0.000 0.799 195 E CB -0.205 29.505 29.700 0.017 0.000 0.748 195 E HN 0.213 nan 8.360 nan 0.000 0.449 196 C N 0.812 120.120 119.300 0.013 0.000 2.413 196 C HA -0.172 4.289 4.460 0.001 0.000 0.276 196 C C 2.757 177.753 174.990 0.010 0.000 1.248 196 C CA 0.877 59.901 59.018 0.010 0.000 1.742 196 C CB -0.835 26.911 27.740 0.009 0.000 2.017 196 C HN 0.488 nan 8.230 nan 0.000 0.481 197 Q N 0.195 120.002 119.800 0.013 0.000 2.046 197 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 197 Q C 2.447 178.454 176.000 0.013 0.000 0.975 197 Q CA 1.429 57.240 55.803 0.013 0.000 0.836 197 Q CB -0.043 28.704 28.738 0.015 0.000 0.896 197 Q HN 0.621 nan 8.270 nan 0.000 0.428 198 R N -0.390 120.120 120.500 0.016 0.000 2.119 198 R HA 0.027 4.368 4.340 0.001 0.000 0.222 198 R C 1.992 178.298 176.300 0.010 0.000 1.088 198 R CA 0.670 56.780 56.100 0.016 0.000 0.984 198 R CB 0.066 30.381 30.300 0.026 0.000 0.884 198 R HN 0.265 nan 8.270 nan 0.000 0.447 199 L N 0.764 121.992 121.223 0.008 0.000 2.591 199 L HA 0.053 4.393 4.340 0.001 0.000 0.228 199 L C -0.302 176.568 176.870 -0.000 0.000 1.133 199 L CA 0.317 55.158 54.840 0.002 0.000 0.880 199 L CB 0.016 42.077 42.059 0.003 0.000 1.033 199 L HN 0.246 nan 8.230 nan 0.000 0.450 200 E N 1.103 121.304 120.200 0.003 0.000 2.271 200 E HA -0.221 4.130 4.350 0.001 0.000 0.223 200 E C -0.413 176.189 176.600 0.003 0.000 1.223 200 E CA 0.501 56.902 56.400 0.002 0.000 0.704 200 E CB -1.488 28.211 29.700 -0.000 0.000 1.194 200 E HN 0.582 nan 8.360 nan 0.000 0.375 201 I N -4.713 115.860 120.570 0.004 0.000 2.969 201 I HA 0.712 4.882 4.170 0.001 0.000 0.307 201 I C -2.689 173.431 176.117 0.005 0.000 1.149 201 I CA -3.198 58.105 61.300 0.005 0.000 1.008 201 I CB 2.174 40.177 38.000 0.005 0.000 1.232 201 I HN -0.310 nan 8.210 nan 0.000 0.435 202 P HA 0.136 nan 4.420 nan 0.000 0.272 202 P C -0.810 176.493 177.300 0.005 0.000 1.223 202 P CA -0.147 62.956 63.100 0.004 0.000 0.784 202 P CB 0.366 32.069 31.700 0.004 0.000 0.923 203 N N 2.352 121.055 118.700 0.005 0.000 2.294 203 N HA -0.060 4.681 4.740 0.001 0.000 0.248 203 N C 0.577 176.090 175.510 0.004 0.000 1.242 203 N CA 0.576 53.629 53.050 0.005 0.000 0.848 203 N CB -0.117 38.373 38.487 0.004 0.000 1.084 203 N HN 0.349 nan 8.380 nan 0.000 0.457 204 M N -0.580 119.023 119.600 0.005 0.000 2.908 204 M HA -0.240 4.241 4.480 0.001 0.000 0.191 204 M C -0.478 175.825 176.300 0.005 0.000 0.619 204 M CA 0.637 55.940 55.300 0.005 0.000 0.709 204 M CB -3.058 29.544 32.600 0.004 0.000 2.554 204 M HN 0.441 nan 8.290 nan 0.000 0.356 205 S N 2.339 118.042 115.700 0.005 0.000 2.562 205 S HA 0.370 4.841 4.470 0.001 0.000 0.281 205 S C -1.611 172.993 174.600 0.006 0.000 1.333 205 S CA -0.751 57.452 58.200 0.005 0.000 1.052 205 S CB 0.628 63.831 63.200 0.005 0.000 0.884 205 S HN 0.259 nan 8.310 nan 0.000 0.506 206 P HA 0.258 nan 4.420 nan 0.000 0.271 206 P C -1.003 176.304 177.300 0.012 0.000 1.216 206 P CA -0.193 62.912 63.100 0.010 0.000 0.776 206 P CB 0.501 32.206 31.700 0.008 0.000 0.881 207 L N 2.687 123.922 121.223 0.019 0.000 2.354 207 L HA 0.487 4.828 4.340 0.001 0.000 0.269 207 L C 0.306 177.204 176.870 0.046 0.000 1.005 207 L CA -1.199 53.657 54.840 0.028 0.000 0.819 207 L CB 1.892 43.967 42.059 0.027 0.000 1.311 207 L HN 0.230 nan 8.230 nan 0.000 0.423 208 L N 2.045 123.311 121.223 0.072 0.000 2.289 208 L HA 0.401 4.742 4.340 0.001 0.000 0.285 208 L C -0.483 176.470 176.870 0.138 0.000 1.049 208 L CA -0.281 54.639 54.840 0.132 0.000 0.804 208 L CB 1.605 43.798 42.059 0.225 0.000 1.195 208 L HN 0.615 nan 8.230 nan 0.000 0.428 209 C N 5.005 124.366 119.300 0.101 0.000 2.319 209 C HA 0.743 5.204 4.460 0.001 0.000 0.323 209 C C -0.331 174.681 174.990 0.037 0.000 1.277 209 C CA -0.436 58.618 59.018 0.060 0.000 1.517 209 C CB 0.726 28.489 27.740 0.038 0.000 2.206 209 C HN 0.550 nan 8.230 nan 0.000 0.486 210 V N 7.815 127.727 119.914 -0.004 0.000 2.444 210 V HA 0.585 4.706 4.120 0.001 0.000 0.294 210 V C -0.142 175.910 176.094 -0.069 0.000 1.022 210 V CA -0.423 61.833 62.300 -0.074 0.000 0.850 210 V CB 1.401 33.098 31.823 -0.210 0.000 0.992 210 V HN 0.865 nan 8.190 nan 0.000 0.426 211 R N 2.666 123.150 120.500 -0.027 0.000 2.494 211 R HA 0.792 5.133 4.340 0.001 0.000 0.305 211 R C -0.846 175.478 176.300 0.040 0.000 0.959 211 R CA -0.543 55.556 56.100 -0.001 0.000 0.864 211 R CB 2.344 32.721 30.300 0.128 0.000 1.159 211 R HN 0.680 nan 8.270 nan 0.000 0.446 212 T N 3.021 117.591 114.554 0.028 0.000 2.900 212 T HA 0.476 4.826 4.350 0.001 0.000 0.295 212 T C -0.569 174.222 174.700 0.153 0.000 1.044 212 T CA -0.713 61.426 62.100 0.065 0.000 0.995 212 T CB 1.558 70.433 68.868 0.012 0.000 1.072 212 T HN 0.223 nan 8.240 nan 0.000 0.473 213 L N 2.881 124.193 121.223 0.149 0.000 2.333 213 L HA 0.546 4.887 4.340 0.001 0.000 0.280 213 L C -0.299 176.639 176.870 0.114 0.000 1.004 213 L CA -0.782 54.126 54.840 0.114 0.000 0.820 213 L CB 1.531 43.662 42.059 0.120 0.000 1.247 213 L HN 0.623 nan 8.230 nan 0.000 0.416 214 N N 0.621 119.312 118.700 -0.015 0.000 2.314 214 N HA 0.565 5.306 4.740 0.001 0.000 0.304 214 N C -1.351 174.086 175.510 -0.121 0.000 1.073 214 N CA -0.828 52.259 53.050 0.063 0.000 0.822 214 N CB 1.589 40.103 38.487 0.044 0.000 1.280 214 N HN 0.474 nan 8.380 nan 0.000 0.489 215 H N -0.264 118.810 119.070 0.007 0.000 2.621 215 H HA 0.375 4.931 4.556 0.001 0.000 0.360 215 H C -0.398 174.928 175.328 -0.003 0.000 1.163 215 H CA -0.822 55.229 56.048 0.005 0.000 1.194 215 H CB 1.071 30.837 29.762 0.006 0.000 1.649 215 H HN 0.371 nan 8.280 nan 0.000 0.532 216 R N 1.164 121.724 120.500 0.100 0.000 2.623 216 R HA -0.028 4.313 4.340 0.001 0.000 0.271 216 R C -0.404 175.929 176.300 0.054 0.000 1.043 216 R CA -0.384 55.747 56.100 0.051 0.000 1.083 216 R CB 0.290 30.611 30.300 0.036 0.000 0.974 216 R HN 0.626 nan 8.270 nan 0.000 0.436 217 D N 2.757 123.175 120.400 0.030 0.000 2.419 217 D HA 0.074 4.714 4.640 0.001 0.000 0.281 217 D C 0.153 176.465 176.300 0.021 0.000 1.398 217 D CA 1.717 55.731 54.000 0.024 0.000 1.047 217 D CB 0.222 41.030 40.800 0.013 0.000 1.115 217 D HN 0.728 nan 8.370 nan 0.000 0.540 218 G N 2.958 111.772 108.800 0.023 0.000 2.458 218 G HA2 0.022 3.983 3.960 0.001 0.000 0.066 218 G HA3 0.022 3.983 3.960 0.001 0.000 0.066 218 G C -1.028 173.887 174.900 0.025 0.000 0.986 218 G CA -0.240 44.874 45.100 0.023 0.000 1.131 218 G HN 0.429 nan 8.290 nan 0.000 0.453 219 E N -0.040 120.187 120.200 0.046 0.000 2.388 219 E HA 0.446 4.796 4.350 0.001 0.000 0.289 219 E C -0.172 176.484 176.600 0.093 0.000 0.944 219 E CA 0.289 56.709 56.400 0.034 0.000 0.792 219 E CB 1.141 30.847 29.700 0.010 0.000 1.239 219 E HN 1.323 nan 8.360 nan 0.000 0.412 220 S N 1.252 116.993 115.700 0.067 0.000 3.477 220 S HA -0.188 4.283 4.470 0.001 0.000 0.357 220 S C -0.378 174.359 174.600 0.228 0.000 1.083 220 S CA 1.413 59.666 58.200 0.089 0.000 1.042 220 S CB -1.593 61.592 63.200 -0.026 0.000 0.911 220 S HN 0.469 nan 8.310 nan 0.000 0.490 221 S N 1.727 117.618 115.700 0.319 0.000 2.756 221 S HA 0.509 4.979 4.470 0.001 0.000 0.303 221 S C -2.601 172.008 174.600 0.016 0.000 1.135 221 S CA -1.326 56.955 58.200 0.135 0.000 1.066 221 S CB 1.927 65.165 63.200 0.064 0.000 1.008 221 S HN 0.117 nan 8.310 nan 0.000 0.482 222 P HA 0.186 nan 4.420 nan 0.000 0.267 222 P C 0.343 177.472 177.300 -0.285 0.000 1.209 222 P CA -0.155 62.538 63.100 -0.677 0.000 0.763 222 P CB 0.853 32.274 31.700 -0.464 0.000 0.816 223 A N 3.358 126.036 122.820 -0.238 0.000 2.021 223 A HA -0.007 4.314 4.320 0.001 0.000 0.216 223 A C 0.900 178.453 177.584 -0.052 0.000 1.163 223 A CA 0.943 52.949 52.037 -0.051 0.000 0.676 223 A CB -0.180 18.832 19.000 0.019 0.000 0.818 223 A HN 0.630 nan 8.150 nan 0.000 0.453 224 E N -1.313 118.780 120.200 -0.179 0.000 2.308 224 E HA 0.431 4.781 4.350 0.001 0.000 0.275 224 E C -2.202 174.322 176.600 -0.127 0.000 0.890 224 E CA -0.757 55.436 56.400 -0.345 0.000 0.754 224 E CB 1.505 30.921 29.700 -0.473 0.000 1.207 224 E HN 0.154 nan 8.360 nan 0.000 0.426 225 Y N 3.319 123.491 120.300 -0.214 0.000 2.328 225 Y HA 0.440 4.990 4.550 0.001 0.000 0.333 225 Y C -1.204 174.682 175.900 -0.024 0.000 0.958 225 Y CA -1.020 57.022 58.100 -0.095 0.000 1.167 225 Y CB 1.259 39.665 38.460 -0.089 0.000 1.151 225 Y HN 0.434 nan 8.280 nan 0.000 0.470 226 S N 5.006 120.499 115.700 -0.344 0.000 2.500 226 S HA 0.820 5.291 4.470 0.001 0.000 0.301 226 S C -1.674 172.613 174.600 -0.520 0.000 1.092 226 S CA -0.772 57.161 58.200 -0.445 0.000 1.030 226 S CB 1.672 64.668 63.200 -0.340 0.000 1.031 226 S HN 0.416 nan 8.310 nan 0.000 0.483 227 V N 2.789 122.436 119.914 -0.446 0.000 2.350 227 V HA 0.629 4.750 4.120 0.001 0.000 0.285 227 V C 0.057 176.038 176.094 -0.189 0.000 1.014 227 V CA -0.490 61.646 62.300 -0.272 0.000 0.831 227 V CB 1.082 32.823 31.823 -0.138 0.000 1.000 227 V HN 1.004 nan 8.190 nan 0.000 0.433 228 S N 6.325 121.944 115.700 -0.135 0.000 2.475 228 S HA 0.810 5.281 4.470 0.001 0.000 0.298 228 S C -0.921 173.675 174.600 -0.007 0.000 1.119 228 S CA -0.534 57.616 58.200 -0.083 0.000 1.085 228 S CB 0.926 64.083 63.200 -0.072 0.000 1.028 228 S HN 0.571 nan 8.310 nan 0.000 0.489 229 L N 3.957 125.186 121.223 0.010 0.000 2.356 229 L HA 0.536 4.876 4.340 0.001 0.000 0.277 229 L C -0.391 176.505 176.870 0.044 0.000 0.996 229 L CA -0.500 54.360 54.840 0.034 0.000 0.822 229 L CB 2.310 44.381 42.059 0.019 0.000 1.256 229 L HN 0.618 nan 8.230 nan 0.000 0.413 230 T N 1.901 116.496 114.554 0.068 0.000 2.876 230 T HA 0.403 4.753 4.350 0.001 0.000 0.289 230 T C -0.147 174.555 174.700 0.003 0.000 1.014 230 T CA -0.768 61.352 62.100 0.033 0.000 0.986 230 T CB 1.697 70.599 68.868 0.058 0.000 1.021 230 T HN 0.417 nan 8.240 nan 0.000 0.458 231 R N 1.672 122.162 120.500 -0.017 0.000 2.446 231 R HA 0.230 4.571 4.340 0.001 0.000 0.314 231 R C 1.300 177.583 176.300 -0.029 0.000 1.003 231 R CA -0.178 55.914 56.100 -0.013 0.000 1.018 231 R CB 0.287 30.583 30.300 -0.007 0.000 0.945 231 R HN 0.794 nan 8.270 nan 0.000 0.419 232 A N 3.446 126.254 122.820 -0.020 0.000 2.015 232 A HA -0.163 4.158 4.320 0.001 0.000 0.219 232 A C 1.456 179.022 177.584 -0.030 0.000 1.163 232 A CA 1.449 53.468 52.037 -0.031 0.000 0.646 232 A CB -0.114 18.882 19.000 -0.006 0.000 0.806 232 A HN 0.838 nan 8.150 nan 0.000 0.448 233 D N -1.192 119.200 120.400 -0.014 0.000 2.363 233 D HA -0.069 4.572 4.640 0.001 0.000 0.220 233 D C 1.369 177.668 176.300 -0.003 0.000 0.994 233 D CA 0.637 54.631 54.000 -0.010 0.000 0.890 233 D CB -0.145 40.653 40.800 -0.003 0.000 0.906 233 D HN 0.409 nan 8.370 nan 0.000 0.530 234 M N -0.425 119.184 119.600 0.015 0.000 2.470 234 M HA 0.322 4.803 4.480 0.001 0.000 0.262 234 M C 0.401 176.765 176.300 0.107 0.000 1.211 234 M CA 0.070 55.422 55.300 0.086 0.000 1.125 234 M CB 1.447 34.151 32.600 0.173 0.000 1.480 234 M HN -0.111 nan 8.290 nan 0.000 0.541 235 I N 0.552 121.108 120.570 -0.022 0.000 2.545 235 I HA 0.270 4.441 4.170 0.001 0.000 0.292 235 I C -0.394 175.568 176.117 -0.258 0.000 1.040 235 I CA -0.508 60.722 61.300 -0.117 0.000 1.068 235 I CB 2.902 40.753 38.000 -0.248 0.000 1.251 235 I HN 0.029 nan 8.210 nan 0.000 0.424 236 E N 5.040 125.103 120.200 -0.229 0.000 2.199 236 E HA 0.484 4.835 4.350 0.001 0.000 0.269 236 E C -1.554 174.903 176.600 -0.239 0.000 0.899 236 E CA -0.631 55.641 56.400 -0.214 0.000 0.772 236 E CB 1.413 31.068 29.700 -0.076 0.000 1.155 236 E HN 0.260 nan 8.360 nan 0.000 0.408 237 F N 1.670 121.644 119.950 0.041 0.000 2.375 237 F HA 0.299 4.827 4.527 0.001 0.000 0.333 237 F C 0.881 176.702 175.800 0.036 0.000 1.104 237 F CA -0.224 57.800 58.000 0.040 0.000 1.149 237 F CB 1.686 40.707 39.000 0.034 0.000 1.190 237 F HN 0.349 nan 8.300 nan 0.000 0.533 238 T N 1.088 115.799 114.554 0.261 0.000 2.908 238 T HA 0.758 5.108 4.350 0.001 0.000 0.290 238 T C -0.775 173.977 174.700 0.088 0.000 1.034 238 T CA -0.873 61.314 62.100 0.144 0.000 1.010 238 T CB 1.969 70.902 68.868 0.109 0.000 1.068 238 T HN 0.699 nan 8.240 nan 0.000 0.481 239 M N 1.914 121.533 119.600 0.031 0.000 2.322 239 M HA 0.442 4.923 4.480 0.001 0.000 0.286 239 M C -1.721 174.454 176.300 -0.209 0.000 1.111 239 M CA -0.491 54.735 55.300 -0.124 0.000 0.941 239 M CB 2.049 34.541 32.600 -0.180 0.000 1.671 239 M HN 0.662 nan 8.290 nan 0.000 0.470 240 E N 4.082 124.142 120.200 -0.233 0.000 2.204 240 E HA 0.490 4.840 4.350 0.001 0.000 0.276 240 E C -1.003 175.423 176.600 -0.289 0.000 0.974 240 E CA -0.390 55.926 56.400 -0.140 0.000 0.815 240 E CB 1.355 31.037 29.700 -0.031 0.000 1.119 240 E HN 0.701 nan 8.360 nan 0.000 0.393 241 H N 0.000 119.088 119.070 0.030 0.000 2.539 241 H HA 0.000 4.557 4.556 0.001 0.000 0.296 241 H CA 0.000 56.062 56.048 0.024 0.000 1.023 241 H CB 0.000 29.775 29.762 0.021 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496