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 2q5e_1_B DATA FIRST_RESID 90 DATA SEQUENCE LLPEVTEEDQ GRICVVIDLD ETLVHSSFKP IXXADFIVPI EIEGTTHQVY DATA SEQUENCE VLKRPYVDEF LRRMGELFEC VLFTASLAKY ADPVTDLLDR CGVFRARLFR DATA SEQUENCE ESCVFHQGCY VKDLSRLGRD LRKTLILDNS PASYIFHPEN AVPVQSWFDD DATA SEQUENCE MADTELLNLI PIFEELSGAE DVYTSLGQLR 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.818 176.870 -0.087 0.000 1.165 90 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 90 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 91 L N 2.524 123.704 121.223 -0.071 0.000 2.357 91 L HA 0.453 4.793 4.340 -0.001 0.000 0.273 91 L C -1.506 175.339 176.870 -0.042 0.000 1.080 91 L CA -1.752 53.045 54.840 -0.071 0.000 0.803 91 L CB 0.636 42.660 42.059 -0.059 0.000 1.174 91 L HN 0.113 nan 8.230 nan 0.000 0.443 92 P HA 0.008 nan 4.420 nan 0.000 0.278 92 P C -0.613 176.677 177.300 -0.016 0.000 1.270 92 P CA -0.353 62.733 63.100 -0.023 0.000 0.800 92 P CB 0.444 32.131 31.700 -0.022 0.000 1.142 93 E N -0.743 119.451 120.200 -0.011 0.000 2.373 93 E HA 0.136 4.486 4.350 -0.001 0.000 0.267 93 E C -0.138 176.457 176.600 -0.007 0.000 1.032 93 E CA -0.595 55.801 56.400 -0.007 0.000 0.889 93 E CB 0.860 30.557 29.700 -0.006 0.000 0.984 93 E HN 0.143 nan 8.360 nan 0.000 0.425 94 V N 4.176 124.087 119.914 -0.005 0.000 2.644 94 V HA -0.072 4.047 4.120 -0.001 0.000 0.305 94 V C 0.543 176.633 176.094 -0.007 0.000 1.053 94 V CA 0.605 62.902 62.300 -0.004 0.000 1.186 94 V CB 0.451 32.273 31.823 -0.002 0.000 0.895 94 V HN 0.863 nan 8.190 nan 0.000 0.490 95 T N 3.630 118.179 114.554 -0.009 0.000 2.726 95 T HA 0.237 4.586 4.350 -0.001 0.000 0.294 95 T C 1.043 175.735 174.700 -0.013 0.000 1.013 95 T CA 0.236 62.329 62.100 -0.011 0.000 0.996 95 T CB 0.636 69.496 68.868 -0.013 0.000 1.016 95 T HN 0.766 nan 8.240 nan 0.000 0.529 96 E N 0.876 121.068 120.200 -0.015 0.000 2.072 96 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 96 E C 2.077 178.664 176.600 -0.021 0.000 0.985 96 E CA 1.664 58.054 56.400 -0.016 0.000 0.801 96 E CB -0.214 29.477 29.700 -0.015 0.000 0.750 96 E HN 0.909 nan 8.360 nan 0.000 0.452 97 E N 1.658 121.844 120.200 -0.024 0.000 2.097 97 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 97 E C 1.409 177.988 176.600 -0.034 0.000 1.000 97 E CA 1.454 57.836 56.400 -0.031 0.000 0.804 97 E CB -0.158 29.521 29.700 -0.035 0.000 0.740 97 E HN 0.167 nan 8.360 nan 0.000 0.454 98 D N 0.330 120.714 120.400 -0.027 0.000 2.340 98 D HA -0.040 4.599 4.640 -0.001 0.000 0.220 98 D C 1.626 177.914 176.300 -0.020 0.000 1.039 98 D CA 0.237 54.223 54.000 -0.024 0.000 0.866 98 D CB 0.002 40.795 40.800 -0.011 0.000 0.913 98 D HN 0.240 nan 8.370 nan 0.000 0.523 99 Q N 0.457 120.245 119.800 -0.020 0.000 2.103 99 Q HA -0.164 4.176 4.340 -0.001 0.000 0.213 99 Q C 1.815 177.806 176.000 -0.016 0.000 1.008 99 Q CA 1.948 57.741 55.803 -0.016 0.000 0.879 99 Q CB -0.261 28.467 28.738 -0.016 0.000 0.946 99 Q HN 0.293 nan 8.270 nan 0.000 0.413 100 G N -0.599 108.185 108.800 -0.026 0.000 3.314 100 G HA2 0.093 4.053 3.960 -0.001 0.000 0.238 100 G HA3 0.093 4.053 3.960 -0.001 0.000 0.238 100 G C -0.177 174.706 174.900 -0.028 0.000 1.184 100 G CA -0.378 44.707 45.100 -0.025 0.000 0.806 100 G HN 0.041 nan 8.290 nan 0.000 0.536 101 R N -0.249 120.238 120.500 -0.023 0.000 2.457 101 R HA 0.449 4.789 4.340 -0.001 0.000 0.284 101 R C 0.026 176.358 176.300 0.053 0.000 1.024 101 R CA -0.703 55.382 56.100 -0.025 0.000 1.025 101 R CB 1.519 31.797 30.300 -0.035 0.000 1.063 101 R HN 0.108 nan 8.270 nan 0.000 0.493 102 I N 1.415 122.062 120.570 0.128 0.000 2.752 102 I HA -0.127 4.042 4.170 -0.001 0.000 0.287 102 I C 0.488 176.764 176.117 0.264 0.000 1.188 102 I CA 0.285 61.731 61.300 0.244 0.000 1.427 102 I CB 0.506 38.749 38.000 0.405 0.000 1.365 102 I HN 0.548 nan 8.210 nan 0.000 0.585 103 C N 7.652 127.027 119.300 0.125 0.000 2.347 103 C HA 0.536 4.995 4.460 -0.001 0.000 0.353 103 C C 0.036 175.036 174.990 0.016 0.000 1.273 103 C CA -0.374 58.689 59.018 0.075 0.000 1.861 103 C CB -0.402 27.362 27.740 0.040 0.000 2.420 103 C HN 0.516 nan 8.230 nan 0.000 0.542 104 V N 7.797 127.690 119.914 -0.034 0.000 2.350 104 V HA 0.313 4.432 4.120 -0.001 0.000 0.285 104 V C 0.031 176.114 176.094 -0.018 0.000 1.014 104 V CA -0.422 61.803 62.300 -0.125 0.000 0.831 104 V CB 1.399 32.974 31.823 -0.412 0.000 1.000 104 V HN 0.737 nan 8.190 nan 0.000 0.433 105 V N 7.114 127.047 119.914 0.031 0.000 2.432 105 V HA 0.424 4.544 4.120 -0.001 0.000 0.271 105 V C 0.034 176.189 176.094 0.102 0.000 1.046 105 V CA -0.019 62.340 62.300 0.100 0.000 0.945 105 V CB 1.237 33.151 31.823 0.152 0.000 0.992 105 V HN 0.651 nan 8.190 nan 0.000 0.471 106 I N 4.014 124.659 120.570 0.124 0.000 2.433 106 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 106 I C -0.198 175.974 176.117 0.092 0.000 1.001 106 I CA -0.564 60.820 61.300 0.139 0.000 1.119 106 I CB 2.018 40.172 38.000 0.257 0.000 1.289 106 I HN 0.530 nan 8.210 nan 0.000 0.438 107 D N 3.505 123.960 120.400 0.091 0.000 2.387 107 D HA 0.273 4.912 4.640 -0.001 0.000 0.251 107 D C 0.211 176.559 176.300 0.081 0.000 1.141 107 D CA -0.228 53.814 54.000 0.070 0.000 0.987 107 D CB 1.492 42.329 40.800 0.061 0.000 1.116 107 D HN 0.310 nan 8.370 nan 0.000 0.491 108 L N 0.669 121.945 121.223 0.088 0.000 2.370 108 L HA 0.268 4.608 4.340 -0.001 0.000 0.191 108 L C -0.111 176.850 176.870 0.152 0.000 1.203 108 L CA 0.713 55.624 54.840 0.119 0.000 0.825 108 L CB -0.439 41.697 42.059 0.128 0.000 1.048 108 L HN 0.424 nan 8.230 nan 0.000 0.487 109 D N 1.382 121.887 120.400 0.175 0.000 2.450 109 D HA 0.043 4.683 4.640 -0.001 0.000 0.247 109 D C 0.358 176.731 176.300 0.120 0.000 1.162 109 D CA 0.547 54.651 54.000 0.175 0.000 0.879 109 D CB 1.004 41.893 40.800 0.149 0.000 1.163 109 D HN 0.282 nan 8.370 nan 0.000 0.472 110 E N -0.085 120.196 120.200 0.134 0.000 3.916 110 E HA -0.209 4.141 4.350 -0.001 0.000 0.331 110 E C 0.830 177.445 176.600 0.024 0.000 0.729 110 E CA 1.708 58.105 56.400 -0.004 0.000 1.222 110 E CB -1.231 28.362 29.700 -0.178 0.000 1.633 110 E HN 0.491 nan 8.360 nan 0.000 0.437 111 T N -1.261 113.338 114.554 0.074 0.000 3.044 111 T HA 0.266 4.616 4.350 -0.001 0.000 0.237 111 T C 1.639 176.356 174.700 0.028 0.000 1.001 111 T CA 0.850 62.978 62.100 0.047 0.000 1.160 111 T CB 0.178 69.081 68.868 0.059 0.000 0.889 111 T HN 0.072 nan 8.240 nan 0.000 0.442 112 L N 1.091 122.362 121.223 0.079 0.000 2.500 112 L HA 0.395 4.735 4.340 -0.001 0.000 0.219 112 L C 0.520 177.443 176.870 0.090 0.000 1.057 112 L CA -0.043 54.832 54.840 0.059 0.000 0.854 112 L CB 0.622 42.765 42.059 0.140 0.000 1.078 112 L HN 0.180 nan 8.230 nan 0.000 0.480 113 V N -3.706 116.340 119.914 0.220 0.000 3.202 113 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 113 V C -1.695 174.683 176.094 0.474 0.000 1.283 113 V CA -0.827 61.676 62.300 0.337 0.000 1.065 113 V CB 2.332 34.322 31.823 0.279 0.000 1.079 113 V HN 0.171 nan 8.190 nan 0.000 0.448 114 H N 0.121 119.418 119.070 0.378 0.000 3.018 114 H HA 0.795 5.351 4.556 -0.001 0.000 0.334 114 H C -0.814 174.610 175.328 0.160 0.000 0.983 114 H CA 0.230 56.397 56.048 0.199 0.000 1.363 114 H CB 1.748 31.526 29.762 0.027 0.000 1.668 114 H HN 0.971 nan 8.280 nan 0.000 0.513 115 S N 2.826 118.306 115.700 -0.367 0.000 2.690 115 S HA 0.695 5.165 4.470 -0.001 0.000 0.291 115 S C -0.675 173.642 174.600 -0.472 0.000 1.138 115 S CA -0.684 57.362 58.200 -0.257 0.000 1.013 115 S CB 1.605 64.768 63.200 -0.060 0.000 1.053 115 S HN 0.649 nan 8.310 nan 0.000 0.539 116 S N -0.582 114.940 115.700 -0.297 0.000 2.547 116 S HA 0.556 5.026 4.470 -0.001 0.000 0.270 116 S C -0.727 173.757 174.600 -0.193 0.000 1.150 116 S CA -0.647 57.405 58.200 -0.247 0.000 0.850 116 S CB 0.415 63.576 63.200 -0.066 0.000 1.118 116 S HN 0.532 nan 8.310 nan 0.000 0.461 117 F N 1.503 121.502 119.950 0.083 0.000 2.698 117 F HA 0.358 4.885 4.527 -0.001 0.000 0.295 117 F C 1.303 177.162 175.800 0.098 0.000 1.124 117 F CA -0.174 57.899 58.000 0.121 0.000 1.426 117 F CB 0.236 39.245 39.000 0.016 0.000 1.120 117 F HN 0.427 nan 8.300 nan 0.000 0.583 118 K N 3.125 123.612 120.400 0.145 0.000 2.412 118 K HA 0.120 4.440 4.320 -0.001 0.000 0.284 118 K C -2.651 173.770 176.600 -0.297 0.000 1.046 118 K CA -1.621 54.652 56.287 -0.024 0.000 0.999 118 K CB 0.383 32.867 32.500 -0.027 0.000 0.941 118 K HN -0.150 nan 8.250 nan 0.000 0.474 119 P HA 0.010 nan 4.420 nan 0.000 0.267 119 P C -0.638 176.304 177.300 -0.597 0.000 1.209 119 P CA 0.070 62.451 63.100 -1.198 0.000 0.763 119 P CB 0.364 31.659 31.700 -0.675 0.000 0.816 124 D N 0.546 120.856 120.400 -0.149 0.000 2.271 124 D HA 0.224 4.863 4.640 -0.001 0.000 0.206 124 D C -0.208 175.790 176.300 -0.504 0.000 0.967 124 D CA 1.675 55.425 54.000 -0.418 0.000 0.867 124 D CB 0.204 40.591 40.800 -0.688 0.000 0.960 124 D HN 0.504 nan 8.370 nan 0.000 0.509 125 F N 0.033 120.016 119.950 0.056 0.000 2.591 125 F HA 0.455 4.982 4.527 -0.001 0.000 0.309 125 F C -0.411 175.379 175.800 -0.017 0.000 1.098 125 F CA -1.164 56.845 58.000 0.016 0.000 0.937 125 F CB 2.049 41.047 39.000 -0.003 0.000 1.250 125 F HN -0.413 nan 8.300 nan 0.000 0.447 126 I N 3.977 124.631 120.570 0.140 0.000 2.362 126 I HA 0.527 4.697 4.170 -0.001 0.000 0.289 126 I C -0.874 175.199 176.117 -0.074 0.000 0.994 126 I CA -1.101 60.151 61.300 -0.081 0.000 1.158 126 I CB 1.756 39.691 38.000 -0.109 0.000 1.315 126 I HN 0.367 nan 8.210 nan 0.000 0.451 127 V N 4.545 124.389 119.914 -0.117 0.000 2.588 127 V HA 0.712 4.831 4.120 -0.001 0.000 0.304 127 V C -2.903 173.162 176.094 -0.048 0.000 1.042 127 V CA -2.420 59.839 62.300 -0.068 0.000 0.877 127 V CB 1.582 33.369 31.823 -0.059 0.000 0.996 127 V HN 0.438 nan 8.190 nan 0.000 0.425 128 P HA 0.677 nan 4.420 nan 0.000 0.297 128 P C -0.967 176.349 177.300 0.028 0.000 1.319 128 P CA -0.255 62.853 63.100 0.014 0.000 0.810 128 P CB 1.397 33.098 31.700 0.002 0.000 0.947 129 I N 2.211 122.824 120.570 0.072 0.000 2.569 129 I HA 0.268 4.438 4.170 -0.001 0.000 0.296 129 I C 0.287 176.414 176.117 0.016 0.000 1.028 129 I CA -0.932 60.411 61.300 0.071 0.000 1.082 129 I CB 2.001 40.102 38.000 0.168 0.000 1.264 129 I HN 0.342 nan 8.210 nan 0.000 0.429 130 E N 7.326 127.512 120.200 -0.024 0.000 2.152 130 E HA 0.369 4.719 4.350 -0.001 0.000 0.285 130 E C -1.366 175.179 176.600 -0.091 0.000 1.043 130 E CA -0.326 56.022 56.400 -0.086 0.000 0.839 130 E CB 0.801 30.456 29.700 -0.075 0.000 1.069 130 E HN 0.339 nan 8.360 nan 0.000 0.399 131 I N 3.910 124.362 120.570 -0.197 0.000 2.328 131 I HA 0.115 4.284 4.170 -0.001 0.000 0.287 131 I C -0.071 175.943 176.117 -0.171 0.000 1.012 131 I CA -0.658 60.548 61.300 -0.156 0.000 1.195 131 I CB 0.597 38.504 38.000 -0.156 0.000 1.350 131 I HN 0.893 nan 8.210 nan 0.000 0.464 132 E N 4.574 124.721 120.200 -0.089 0.000 2.199 132 E HA -0.249 4.100 4.350 -0.001 0.000 0.208 132 E C 1.204 177.753 176.600 -0.085 0.000 1.310 132 E CA 0.916 57.276 56.400 -0.068 0.000 0.709 132 E CB -1.029 28.644 29.700 -0.045 0.000 1.127 132 E HN 1.130 nan 8.360 nan 0.000 0.354 133 G N -0.704 108.041 108.800 -0.091 0.000 2.205 133 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.261 133 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.261 133 G C 0.397 175.238 174.900 -0.099 0.000 0.980 133 G CA 0.790 45.843 45.100 -0.078 0.000 0.632 133 G HN 0.937 nan 8.290 nan 0.000 0.533 134 T N -0.764 113.691 114.554 -0.165 0.000 2.902 134 T HA 0.653 5.003 4.350 -0.001 0.000 0.283 134 T C 0.238 174.757 174.700 -0.302 0.000 1.009 134 T CA 0.477 62.459 62.100 -0.197 0.000 1.051 134 T CB 1.957 70.730 68.868 -0.159 0.000 0.999 134 T HN 1.205 nan 8.240 nan 0.000 0.474 135 T N 0.574 115.024 114.554 -0.172 0.000 2.806 135 T HA 0.433 4.783 4.350 -0.001 0.000 0.290 135 T C -0.612 174.069 174.700 -0.032 0.000 0.966 135 T CA -0.725 61.304 62.100 -0.117 0.000 1.060 135 T CB 0.190 69.042 68.868 -0.027 0.000 0.927 135 T HN 0.707 nan 8.240 nan 0.000 0.485 136 H N 2.164 121.269 119.070 0.059 0.000 2.529 136 H HA 0.439 4.995 4.556 -0.001 0.000 0.348 136 H C -0.040 175.371 175.328 0.139 0.000 1.152 136 H CA -0.906 55.206 56.048 0.106 0.000 1.202 136 H CB 1.483 31.309 29.762 0.107 0.000 1.562 136 H HN 0.615 nan 8.280 nan 0.000 0.515 137 Q N 1.919 121.889 119.800 0.282 0.000 2.303 137 Q HA 0.288 4.627 4.340 -0.001 0.000 0.257 137 Q C -0.389 175.621 176.000 0.017 0.000 0.941 137 Q CA -0.671 55.161 55.803 0.049 0.000 0.931 137 Q CB 2.226 30.923 28.738 -0.070 0.000 1.215 137 Q HN 0.293 nan 8.270 nan 0.000 0.437 138 V N 4.257 124.112 119.914 -0.099 0.000 2.432 138 V HA 0.196 4.316 4.120 -0.001 0.000 0.275 138 V C -0.653 175.256 176.094 -0.310 0.000 1.043 138 V CA -0.546 61.670 62.300 -0.140 0.000 0.925 138 V CB 0.107 31.909 31.823 -0.034 0.000 0.985 138 V HN 0.541 nan 8.190 nan 0.000 0.466 139 Y N 3.668 123.968 120.300 -0.000 0.000 2.367 139 Y HA 0.535 5.085 4.550 -0.001 0.000 0.342 139 Y C 0.164 176.078 175.900 0.025 0.000 0.979 139 Y CA -0.672 57.446 58.100 0.030 0.000 1.161 139 Y CB 1.399 39.873 38.460 0.024 0.000 1.155 139 Y HN 0.357 nan 8.280 nan 0.000 0.503 140 V N 5.813 125.833 119.914 0.176 0.000 2.417 140 V HA 0.382 4.502 4.120 -0.001 0.000 0.291 140 V C -0.162 176.010 176.094 0.129 0.000 1.024 140 V CA -0.975 61.429 62.300 0.174 0.000 0.861 140 V CB 1.575 33.572 31.823 0.289 0.000 0.985 140 V HN 0.613 nan 8.190 nan 0.000 0.436 141 L N 4.744 126.083 121.223 0.193 0.000 2.309 141 L HA 0.516 4.856 4.340 -0.001 0.000 0.282 141 L C 0.369 177.398 176.870 0.266 0.000 1.036 141 L CA -0.601 54.377 54.840 0.231 0.000 0.806 141 L CB 1.389 43.688 42.059 0.400 0.000 1.220 141 L HN 0.523 nan 8.230 nan 0.000 0.429 142 K N 3.265 123.676 120.400 0.019 0.000 2.276 142 K HA 0.225 4.544 4.320 -0.001 0.000 0.283 142 K C -0.076 176.249 176.600 -0.457 0.000 1.044 142 K CA -0.504 55.715 56.287 -0.114 0.000 0.944 142 K CB 1.060 33.449 32.500 -0.185 0.000 1.012 142 K HN 0.468 nan 8.250 nan 0.000 0.472 143 R N 3.589 123.634 120.500 -0.758 0.000 2.570 143 R HA 0.034 4.373 4.340 -0.001 0.000 0.277 143 R C -2.242 173.545 176.300 -0.854 0.000 1.039 143 R CA -1.199 53.994 56.100 -1.511 0.000 1.065 143 R CB 0.221 29.930 30.300 -0.984 0.000 0.964 143 R HN 0.263 nan 8.270 nan 0.000 0.428 144 P HA -0.106 nan 4.420 nan 0.000 0.260 144 P C -1.127 175.894 177.300 -0.464 0.000 1.172 144 P CA 0.854 63.545 63.100 -0.681 0.000 0.760 144 P CB 0.035 31.329 31.700 -0.676 0.000 0.773 145 Y N -0.507 119.707 120.300 -0.144 0.000 4.838 145 Y HA -0.237 4.313 4.550 -0.001 0.000 0.247 145 Y C 1.466 177.358 175.900 -0.014 0.000 1.009 145 Y CA 0.033 58.096 58.100 -0.062 0.000 2.046 145 Y CB -2.406 36.028 38.460 -0.043 0.000 1.549 145 Y HN 0.206 nan 8.280 nan 0.000 0.651 146 V N 0.415 120.350 119.914 0.035 0.000 2.453 146 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 146 V C 1.896 178.084 176.094 0.157 0.000 1.048 146 V CA 2.674 65.033 62.300 0.098 0.000 1.049 146 V CB -0.053 31.779 31.823 0.014 0.000 0.672 146 V HN 0.429 nan 8.190 nan 0.000 0.457 147 D N 0.180 120.637 120.400 0.095 0.000 2.123 147 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 147 D C 2.129 178.471 176.300 0.070 0.000 0.992 147 D CA 1.640 55.684 54.000 0.074 0.000 0.833 147 D CB -0.197 40.637 40.800 0.056 0.000 0.954 147 D HN 0.666 nan 8.370 nan 0.000 0.455 148 E N 0.317 120.582 120.200 0.110 0.000 2.216 148 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 148 E C 2.126 178.779 176.600 0.089 0.000 0.988 148 E CA 0.117 56.568 56.400 0.086 0.000 0.834 148 E CB -0.858 28.903 29.700 0.101 0.000 0.772 148 E HN 0.328 nan 8.360 nan 0.000 0.479 149 F N 2.488 122.445 119.950 0.012 0.000 2.075 149 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 149 F C 2.117 177.885 175.800 -0.054 0.000 1.113 149 F CA 1.382 59.376 58.000 -0.010 0.000 1.218 149 F CB -0.270 38.732 39.000 0.004 0.000 0.984 149 F HN -0.125 nan 8.300 nan 0.000 0.472 150 L N -0.099 121.038 121.223 -0.142 0.000 2.093 150 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 150 L C 2.720 179.419 176.870 -0.285 0.000 1.085 150 L CA 1.479 56.138 54.840 -0.301 0.000 0.755 150 L CB -0.751 41.211 42.059 -0.162 0.000 0.904 150 L HN 0.166 nan 8.230 nan 0.000 0.435 151 R N 0.364 120.762 120.500 -0.170 0.000 2.066 151 R HA -0.195 4.144 4.340 -0.001 0.000 0.232 151 R C 2.489 178.695 176.300 -0.156 0.000 1.131 151 R CA 1.358 57.376 56.100 -0.138 0.000 0.955 151 R CB -0.051 30.204 30.300 -0.074 0.000 0.851 151 R HN 0.060 nan 8.270 nan 0.000 0.432 152 R N 0.341 120.744 120.500 -0.162 0.000 2.081 152 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 152 R C 2.148 178.333 176.300 -0.192 0.000 1.131 152 R CA 1.716 57.727 56.100 -0.149 0.000 0.960 152 R CB -0.268 29.968 30.300 -0.107 0.000 0.856 152 R HN 0.211 nan 8.270 nan 0.000 0.436 153 M N -0.829 118.568 119.600 -0.338 0.000 2.099 153 M HA 0.046 4.525 4.480 -0.001 0.000 0.262 153 M C 2.247 178.465 176.300 -0.136 0.000 1.067 153 M CA 1.812 56.947 55.300 -0.274 0.000 1.124 153 M CB -1.557 30.680 32.600 -0.605 0.000 1.353 153 M HN 0.383 nan 8.290 nan 0.000 0.410 154 G N 0.455 109.127 108.800 -0.213 0.000 2.503 154 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.221 154 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.221 154 G C 1.508 176.333 174.900 -0.125 0.000 1.131 154 G CA 1.230 46.230 45.100 -0.166 0.000 0.756 154 G HN 0.558 nan 8.290 nan 0.000 0.572 155 E N -0.347 119.774 120.200 -0.131 0.000 2.072 155 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 155 E C 2.428 178.929 176.600 -0.165 0.000 0.985 155 E CA 0.674 56.998 56.400 -0.125 0.000 0.801 155 E CB -0.107 29.526 29.700 -0.112 0.000 0.750 155 E HN 0.433 nan 8.360 nan 0.000 0.452 156 L N -0.851 120.240 121.223 -0.220 0.000 2.513 156 L HA 0.203 4.543 4.340 -0.001 0.000 0.222 156 L C 0.119 176.556 176.870 -0.721 0.000 1.096 156 L CA -0.029 54.534 54.840 -0.462 0.000 0.857 156 L CB 0.387 42.111 42.059 -0.557 0.000 1.026 156 L HN -0.023 nan 8.230 nan 0.000 0.469 157 F N -1.359 118.516 119.950 -0.125 0.000 2.675 157 F HA 0.305 4.832 4.527 -0.000 0.000 0.324 157 F C 0.106 175.846 175.800 -0.100 0.000 1.106 157 F CA -0.986 56.949 58.000 -0.108 0.000 0.970 157 F CB 1.403 40.317 39.000 -0.143 0.000 1.385 157 F HN -0.308 nan 8.300 nan 0.000 0.489 158 E N 1.457 121.763 120.200 0.176 0.000 2.046 158 E HA 0.379 4.729 4.350 -0.001 0.000 0.279 158 E C -1.546 175.096 176.600 0.071 0.000 0.989 158 E CA -0.328 56.118 56.400 0.078 0.000 0.798 158 E CB 0.645 30.378 29.700 0.054 0.000 1.086 158 E HN 0.594 nan 8.360 nan 0.000 0.399 159 C N 4.314 123.638 119.300 0.040 0.000 2.330 159 C HA 0.557 5.017 4.460 -0.001 0.000 0.344 159 C C -0.145 174.985 174.990 0.232 0.000 1.273 159 C CA -0.708 58.351 59.018 0.067 0.000 1.879 159 C CB 0.512 28.205 27.740 -0.078 0.000 2.376 159 C HN 0.511 nan 8.230 nan 0.000 0.534 160 V N 4.359 124.422 119.914 0.248 0.000 2.638 160 V HA 0.384 4.503 4.120 -0.001 0.000 0.306 160 V C -0.372 175.746 176.094 0.040 0.000 1.052 160 V CA -0.519 61.878 62.300 0.161 0.000 0.885 160 V CB 1.813 33.653 31.823 0.028 0.000 0.999 160 V HN 0.735 nan 8.190 nan 0.000 0.424 161 L N 5.629 126.630 121.223 -0.370 0.000 2.315 161 L HA 0.479 4.819 4.340 -0.001 0.000 0.283 161 L C -0.890 175.825 176.870 -0.259 0.000 1.089 161 L CA 0.550 55.025 54.840 -0.607 0.000 0.833 161 L CB 0.036 41.386 42.059 -1.181 0.000 1.170 161 L HN 0.636 nan 8.230 nan 0.000 0.442 162 F N 4.958 124.768 119.950 -0.234 0.000 2.445 162 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 162 F C -0.231 175.512 175.800 -0.096 0.000 1.125 162 F CA -0.633 57.263 58.000 -0.172 0.000 0.983 162 F CB 1.406 40.351 39.000 -0.092 0.000 1.198 162 F HN 0.517 nan 8.300 nan 0.000 0.436 163 T N 3.286 118.058 114.554 0.363 0.000 2.906 163 T HA 0.574 4.923 4.350 -0.001 0.000 0.295 163 T C 0.313 175.129 174.700 0.193 0.000 1.061 163 T CA -0.004 62.215 62.100 0.199 0.000 1.000 163 T CB 1.865 70.843 68.868 0.183 0.000 1.103 163 T HN 0.672 nan 8.240 nan 0.000 0.486 164 A N 2.413 125.282 122.820 0.081 0.000 2.218 164 A HA 0.374 4.694 4.320 -0.001 0.000 0.209 164 A C 1.300 178.837 177.584 -0.079 0.000 1.168 164 A CA 0.454 52.468 52.037 -0.039 0.000 0.804 164 A CB -0.566 18.414 19.000 -0.034 0.000 0.834 164 A HN 1.014 nan 8.150 nan 0.000 0.482 165 S N -0.494 115.248 115.700 0.070 0.000 2.614 165 S HA 0.578 5.047 4.470 -0.001 0.000 0.265 165 S C -0.091 174.578 174.600 0.115 0.000 1.303 165 S CA -0.553 57.704 58.200 0.096 0.000 1.000 165 S CB 0.397 63.741 63.200 0.240 0.000 0.935 165 S HN 0.253 nan 8.310 nan 0.000 0.551 166 L N 1.916 123.177 121.223 0.063 0.000 2.350 166 L HA 0.428 4.767 4.340 -0.001 0.000 0.275 166 L C 1.750 178.517 176.870 -0.172 0.000 1.099 166 L CA -0.348 54.473 54.840 -0.032 0.000 0.808 166 L CB 0.683 42.724 42.059 -0.030 0.000 1.149 166 L HN 1.009 nan 8.230 nan 0.000 0.442 167 A N 3.448 125.948 122.820 -0.533 0.000 1.971 167 A HA -0.251 4.068 4.320 -0.001 0.000 0.222 167 A C 2.157 179.476 177.584 -0.442 0.000 1.182 167 A CA 2.275 53.734 52.037 -0.963 0.000 0.649 167 A CB -0.632 17.723 19.000 -1.074 0.000 0.818 167 A HN 0.929 nan 8.150 nan 0.000 0.458 168 K N -1.939 118.325 120.400 -0.226 0.000 2.211 168 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 168 K C 1.896 178.475 176.600 -0.035 0.000 1.047 168 K CA 1.844 58.064 56.287 -0.112 0.000 0.935 168 K CB -0.415 32.053 32.500 -0.054 0.000 0.728 168 K HN 0.580 nan 8.250 nan 0.000 0.452 169 Y N 0.823 121.044 120.300 -0.132 0.000 2.301 169 Y HA 0.228 4.778 4.550 -0.000 0.000 0.295 169 Y C 2.333 178.177 175.900 -0.093 0.000 1.126 169 Y CA 0.954 59.003 58.100 -0.085 0.000 1.154 169 Y CB -0.164 38.268 38.460 -0.046 0.000 1.075 169 Y HN 0.096 nan 8.280 nan 0.000 0.534 170 A N -0.061 122.585 122.820 -0.290 0.000 1.935 170 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 170 A C 1.855 179.308 177.584 -0.219 0.000 1.178 170 A CA 1.364 53.219 52.037 -0.303 0.000 0.640 170 A CB -0.705 18.350 19.000 0.092 0.000 0.825 170 A HN 0.484 nan 8.150 nan 0.000 0.447 171 D N 0.184 120.429 120.400 -0.258 0.000 2.120 171 D HA -0.133 4.507 4.640 -0.001 0.000 0.191 171 D C -0.382 175.822 176.300 -0.159 0.000 0.994 171 D CA 2.042 55.952 54.000 -0.150 0.000 0.838 171 D CB -1.283 39.409 40.800 -0.180 0.000 0.976 171 D HN 0.299 nan 8.370 nan 0.000 0.447 172 P HA -0.093 nan 4.420 nan 0.000 0.215 172 P C 1.900 179.050 177.300 -0.250 0.000 1.153 172 P CA 0.943 63.932 63.100 -0.184 0.000 0.853 172 P CB -0.000 31.606 31.700 -0.157 0.000 0.788 173 V N 0.334 120.052 119.914 -0.326 0.000 2.332 173 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 173 V C 2.566 178.487 176.094 -0.288 0.000 1.055 173 V CA 2.605 64.690 62.300 -0.358 0.000 1.038 173 V CB -1.922 29.593 31.823 -0.514 0.000 0.651 173 V HN 0.199 nan 8.190 nan 0.000 0.450 174 T N -1.006 113.430 114.554 -0.195 0.000 2.985 174 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 174 T C 1.591 176.250 174.700 -0.068 0.000 1.076 174 T CA 1.102 63.156 62.100 -0.077 0.000 1.135 174 T CB -0.311 68.543 68.868 -0.024 0.000 0.890 174 T HN 0.428 nan 8.240 nan 0.000 0.480 175 D N 1.204 121.535 120.400 -0.115 0.000 2.182 175 D HA -0.007 4.633 4.640 -0.001 0.000 0.201 175 D C 1.935 178.127 176.300 -0.180 0.000 0.986 175 D CA 0.792 54.728 54.000 -0.107 0.000 0.847 175 D CB -0.123 40.610 40.800 -0.111 0.000 0.942 175 D HN 0.341 nan 8.370 nan 0.000 0.467 176 L N -0.336 120.675 121.223 -0.352 0.000 2.202 176 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 176 L C 2.263 178.792 176.870 -0.569 0.000 1.083 176 L CA 0.248 54.722 54.840 -0.610 0.000 0.790 176 L CB -0.076 41.309 42.059 -1.124 0.000 0.942 176 L HN 0.036 nan 8.230 nan 0.000 0.452 177 L N -0.376 120.616 121.223 -0.386 0.000 2.131 177 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 177 L C 1.107 178.031 176.870 0.089 0.000 1.087 177 L CA 1.401 56.260 54.840 0.032 0.000 0.767 177 L CB -0.118 42.055 42.059 0.190 0.000 0.917 177 L HN 0.068 nan 8.230 nan 0.000 0.441 178 D N -0.119 120.322 120.400 0.068 0.000 2.845 178 D HA 0.017 4.657 4.640 -0.001 0.000 0.235 178 D C 1.586 177.890 176.300 0.007 0.000 1.158 178 D CA -0.075 53.964 54.000 0.065 0.000 0.990 178 D CB 0.171 41.072 40.800 0.169 0.000 1.094 178 D HN 0.389 nan 8.370 nan 0.000 0.486 179 R N -0.339 120.166 120.500 0.008 0.000 2.133 179 R HA -0.172 4.167 4.340 -0.001 0.000 0.247 179 R C 1.355 177.646 176.300 -0.015 0.000 1.151 179 R CA 1.727 57.826 56.100 -0.001 0.000 0.971 179 R CB -1.044 29.268 30.300 0.020 0.000 0.866 179 R HN 0.257 nan 8.270 nan 0.000 0.447 180 C N 0.287 119.567 119.300 -0.033 0.000 2.780 180 C HA 0.547 5.007 4.460 -0.001 0.000 0.287 180 C C 1.207 176.162 174.990 -0.057 0.000 1.288 180 C CA -0.536 58.455 59.018 -0.044 0.000 1.713 180 C CB -0.522 27.187 27.740 -0.052 0.000 1.955 180 C HN 0.825 nan 8.230 nan 0.000 0.613 181 G N 1.460 110.229 108.800 -0.052 0.000 2.221 181 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.265 181 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.265 181 G C 0.570 175.407 174.900 -0.106 0.000 1.041 181 G CA 0.503 45.577 45.100 -0.043 0.000 0.807 181 G HN 0.397 nan 8.290 nan 0.000 0.502 182 V N -0.802 118.979 119.914 -0.222 0.000 2.568 182 V HA -0.025 4.095 4.120 -0.001 0.000 0.253 182 V C 1.656 177.513 176.094 -0.394 0.000 1.072 182 V CA 1.558 63.651 62.300 -0.345 0.000 1.084 182 V CB -0.498 31.030 31.823 -0.491 0.000 0.676 182 V HN 0.460 nan 8.190 nan 0.000 0.469 183 F N 1.003 120.929 119.950 -0.040 0.000 2.471 183 F HA 0.253 4.780 4.527 -0.000 0.000 0.365 183 F C 1.384 177.155 175.800 -0.048 0.000 1.095 183 F CA -0.522 57.451 58.000 -0.046 0.000 1.174 183 F CB 0.500 39.473 39.000 -0.045 0.000 1.105 183 F HN -0.063 nan 8.300 nan 0.000 0.535 184 R N 2.631 123.203 120.500 0.119 0.000 2.328 184 R HA 0.373 4.713 4.340 -0.001 0.000 0.200 184 R C -0.135 176.184 176.300 0.031 0.000 0.983 184 R CA 0.042 56.172 56.100 0.049 0.000 1.062 184 R CB -0.938 29.376 30.300 0.023 0.000 0.956 184 R HN 0.639 nan 8.270 nan 0.000 0.479 185 A N 0.553 123.397 122.820 0.040 0.000 2.598 185 A HA 0.435 4.755 4.320 -0.001 0.000 0.302 185 A C -1.312 176.180 177.584 -0.154 0.000 0.955 185 A CA -0.931 51.071 52.037 -0.059 0.000 0.734 185 A CB 0.837 19.785 19.000 -0.087 0.000 1.192 185 A HN 0.211 nan 8.150 nan 0.000 0.391 186 R N 1.177 121.504 120.500 -0.288 0.000 2.476 186 R HA 0.664 5.004 4.340 -0.001 0.000 0.305 186 R C -1.252 174.497 176.300 -0.918 0.000 0.965 186 R CA -0.518 55.249 56.100 -0.555 0.000 0.867 186 R CB 1.757 31.798 30.300 -0.432 0.000 1.176 186 R HN 0.609 nan 8.270 nan 0.000 0.447 187 L N 3.827 124.475 121.223 -0.959 0.000 2.334 187 L HA 0.610 4.949 4.340 -0.001 0.000 0.276 187 L C -0.599 175.757 176.870 -0.858 0.000 1.014 187 L CA -0.669 53.589 54.840 -0.970 0.000 0.815 187 L CB 1.058 42.404 42.059 -1.188 0.000 1.268 187 L HN 0.445 nan 8.230 nan 0.000 0.428 188 F N -0.025 119.890 119.950 -0.058 0.000 2.671 188 F HA 0.451 4.978 4.527 -0.001 0.000 0.373 188 F C 1.320 177.177 175.800 0.096 0.000 1.122 188 F CA -0.903 57.120 58.000 0.038 0.000 1.082 188 F CB 0.857 39.853 39.000 -0.006 0.000 1.399 188 F HN 0.372 nan 8.300 nan 0.000 0.509 189 R N 0.916 121.571 120.500 0.259 0.000 2.190 189 R HA -0.288 4.052 4.340 -0.001 0.000 0.255 189 R C 1.456 177.818 176.300 0.103 0.000 1.143 189 R CA 2.781 58.892 56.100 0.019 0.000 0.965 189 R CB -0.527 29.689 30.300 -0.140 0.000 0.889 189 R HN 0.760 nan 8.270 nan 0.000 0.448 190 E N -0.376 119.912 120.200 0.147 0.000 2.209 190 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 190 E C 1.710 178.421 176.600 0.185 0.000 0.993 190 E CA 1.629 58.123 56.400 0.156 0.000 0.819 190 E CB -0.039 29.737 29.700 0.128 0.000 0.745 190 E HN 0.288 nan 8.360 nan 0.000 0.477 191 S N -0.229 115.588 115.700 0.195 0.000 2.593 191 S HA 0.067 4.537 4.470 -0.001 0.000 0.217 191 S C 0.404 175.265 174.600 0.435 0.000 0.966 191 S CA -0.239 58.072 58.200 0.185 0.000 0.914 191 S CB -0.034 63.099 63.200 -0.110 0.000 0.776 191 S HN 0.263 nan 8.310 nan 0.000 0.523 192 C N 1.653 121.224 119.300 0.452 0.000 2.382 192 C HA 0.619 5.079 4.460 -0.001 0.000 0.363 192 C C 0.825 176.044 174.990 0.381 0.000 1.213 192 C CA -1.350 57.918 59.018 0.417 0.000 2.363 192 C CB 0.737 28.700 27.740 0.372 0.000 2.397 192 C HN 0.370 nan 8.230 nan 0.000 0.573 193 V N 2.558 122.654 119.914 0.304 0.000 2.498 193 V HA 0.440 4.560 4.120 -0.001 0.000 0.279 193 V C -0.485 175.764 176.094 0.258 0.000 1.048 193 V CA -0.197 62.289 62.300 0.310 0.000 0.967 193 V CB 0.621 32.659 31.823 0.359 0.000 0.988 193 V HN 0.677 nan 8.190 nan 0.000 0.473 194 F N 7.209 127.224 119.950 0.108 0.000 2.472 194 F HA 0.373 4.900 4.527 -0.001 0.000 0.364 194 F C 0.290 176.104 175.800 0.022 0.000 1.090 194 F CA 0.033 57.980 58.000 -0.088 0.000 1.188 194 F CB 0.083 39.035 39.000 -0.079 0.000 1.105 194 F HN 0.804 nan 8.300 nan 0.000 0.536 195 H N 7.384 125.992 119.070 -0.770 0.000 2.675 195 H HA 0.160 4.716 4.556 -0.000 0.000 0.258 195 H C -0.544 174.382 175.328 -0.670 0.000 1.271 195 H CA -0.371 55.394 56.048 -0.471 0.000 1.462 195 H CB 0.313 29.913 29.762 -0.269 0.000 1.467 195 H HN 0.788 nan 8.280 nan 0.000 0.501 196 Q N 2.724 122.065 119.800 -0.765 0.000 2.410 196 Q HA -0.249 4.091 4.340 -0.001 0.000 0.369 196 Q C 1.014 176.684 176.000 -0.549 0.000 1.342 196 Q CA 1.046 56.525 55.803 -0.541 0.000 1.133 196 Q CB -1.503 27.077 28.738 -0.263 0.000 1.288 196 Q HN 1.104 nan 8.270 nan 0.000 0.320 197 G N -1.436 106.822 108.800 -0.904 0.000 2.234 197 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.260 197 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.260 197 G C 0.332 174.980 174.900 -0.420 0.000 0.987 197 G CA 0.064 44.944 45.100 -0.366 0.000 0.625 197 G HN 0.637 nan 8.290 nan 0.000 0.532 198 C N 0.305 119.270 119.300 -0.559 0.000 2.370 198 C HA 0.681 5.140 4.460 -0.001 0.000 0.354 198 C C 0.130 174.829 174.990 -0.485 0.000 1.218 198 C CA -0.772 58.029 59.018 -0.362 0.000 2.154 198 C CB 0.220 27.816 27.740 -0.241 0.000 2.391 198 C HN 0.329 nan 8.230 nan 0.000 0.540 199 Y N 1.741 121.990 120.300 -0.085 0.000 2.385 199 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 199 Y C 0.353 176.156 175.900 -0.162 0.000 0.965 199 Y CA -0.258 57.821 58.100 -0.036 0.000 1.180 199 Y CB 0.783 39.274 38.460 0.052 0.000 1.139 199 Y HN 0.388 nan 8.280 nan 0.000 0.502 200 V N 4.477 124.321 119.914 -0.118 0.000 2.539 200 V HA 0.280 4.399 4.120 -0.001 0.000 0.292 200 V C -0.262 175.670 176.094 -0.271 0.000 1.045 200 V CA -1.349 60.747 62.300 -0.340 0.000 0.945 200 V CB 1.576 32.937 31.823 -0.769 0.000 0.993 200 V HN 0.586 nan 8.190 nan 0.000 0.464 201 K N 2.830 123.006 120.400 -0.373 0.000 2.231 201 K HA 0.234 4.554 4.320 -0.001 0.000 0.275 201 K C -0.540 176.000 176.600 -0.099 0.000 1.105 201 K CA -0.362 55.604 56.287 -0.534 0.000 0.931 201 K CB 0.364 32.334 32.500 -0.884 0.000 1.296 201 K HN 0.585 nan 8.250 nan 0.000 0.446 202 D N 4.302 124.796 120.400 0.156 0.000 2.402 202 D HA 0.038 4.678 4.640 -0.001 0.000 0.235 202 D C 0.923 177.393 176.300 0.284 0.000 1.226 202 D CA -0.137 54.100 54.000 0.394 0.000 0.918 202 D CB 0.603 41.711 40.800 0.512 0.000 1.043 202 D HN 0.428 nan 8.370 nan 0.000 0.506 203 L N 2.605 123.846 121.223 0.030 0.000 2.191 203 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 203 L C 2.365 179.198 176.870 -0.061 0.000 1.103 203 L CA 1.130 55.882 54.840 -0.146 0.000 0.769 203 L CB -0.561 41.210 42.059 -0.479 0.000 0.908 203 L HN 0.397 nan 8.230 nan 0.000 0.438 204 S N 0.089 115.815 115.700 0.044 0.000 2.474 204 S HA -0.161 4.308 4.470 -0.001 0.000 0.235 204 S C 1.770 176.443 174.600 0.122 0.000 0.997 204 S CA 0.574 58.850 58.200 0.128 0.000 0.949 204 S CB -0.295 63.050 63.200 0.242 0.000 0.766 204 S HN 0.444 nan 8.310 nan 0.000 0.517 205 R N -0.089 120.501 120.500 0.150 0.000 2.363 205 R HA 0.352 4.692 4.340 -0.001 0.000 0.236 205 R C 0.886 177.232 176.300 0.077 0.000 0.966 205 R CA -0.156 56.018 56.100 0.123 0.000 1.100 205 R CB -0.123 30.274 30.300 0.161 0.000 1.125 205 R HN 0.269 nan 8.270 nan 0.000 0.514 206 L N -0.663 120.598 121.223 0.064 0.000 2.145 206 L HA 0.237 4.577 4.340 -0.001 0.000 0.201 206 L C 1.346 178.224 176.870 0.013 0.000 1.075 206 L CA 1.798 56.655 54.840 0.028 0.000 0.773 206 L CB -0.310 41.769 42.059 0.033 0.000 0.936 206 L HN 0.420 nan 8.230 nan 0.000 0.451 207 G N -0.015 108.799 108.800 0.023 0.000 2.167 207 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.194 207 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.194 207 G C 0.037 174.946 174.900 0.015 0.000 1.027 207 G CA -0.265 44.845 45.100 0.017 0.000 0.717 207 G HN 0.175 nan 8.290 nan 0.000 0.501 208 R N -0.053 120.457 120.500 0.018 0.000 2.725 208 R HA 0.418 4.758 4.340 -0.001 0.000 0.277 208 R C -0.877 175.435 176.300 0.021 0.000 0.987 208 R CA -1.066 55.044 56.100 0.017 0.000 0.901 208 R CB 1.106 31.414 30.300 0.013 0.000 1.207 208 R HN 0.202 nan 8.270 nan 0.000 0.463 209 D N 1.633 122.046 120.400 0.022 0.000 2.525 209 D HA -0.036 4.603 4.640 -0.001 0.000 0.235 209 D C 0.903 177.214 176.300 0.017 0.000 1.137 209 D CA 0.310 54.327 54.000 0.028 0.000 0.868 209 D CB 0.942 41.756 40.800 0.023 0.000 1.180 209 D HN 0.423 nan 8.370 nan 0.000 0.465 210 L N 3.484 124.734 121.223 0.045 0.000 2.509 210 L HA 0.087 4.427 4.340 -0.001 0.000 0.222 210 L C 2.250 179.080 176.870 -0.066 0.000 1.123 210 L CA 0.150 55.013 54.840 0.038 0.000 0.856 210 L CB 0.035 42.191 42.059 0.161 0.000 0.985 210 L HN 0.267 nan 8.230 nan 0.000 0.456 211 R N 0.099 120.578 120.500 -0.035 0.000 2.316 211 R HA -0.010 4.329 4.340 -0.001 0.000 0.202 211 R C 0.668 176.867 176.300 -0.169 0.000 1.029 211 R CA 0.611 56.612 56.100 -0.165 0.000 1.018 211 R CB 0.219 30.521 30.300 0.003 0.000 0.888 211 R HN 0.081 nan 8.270 nan 0.000 0.471 212 K N 0.167 120.512 120.400 -0.092 0.000 2.758 212 K HA 0.207 4.526 4.320 -0.001 0.000 0.208 212 K C -0.658 175.928 176.600 -0.024 0.000 1.091 212 K CA 0.117 56.379 56.287 -0.043 0.000 1.059 212 K CB 1.770 34.268 32.500 -0.003 0.000 0.801 212 K HN -0.089 nan 8.250 nan 0.000 0.470 213 T N 0.988 115.500 114.554 -0.069 0.000 2.912 213 T HA 0.613 4.963 4.350 -0.001 0.000 0.299 213 T C -0.433 174.227 174.700 -0.066 0.000 1.052 213 T CA -0.502 61.572 62.100 -0.043 0.000 0.996 213 T CB 1.956 70.800 68.868 -0.040 0.000 1.070 213 T HN -0.010 nan 8.240 nan 0.000 0.465 214 L N 2.122 123.322 121.223 -0.039 0.000 2.327 214 L HA 0.754 5.093 4.340 -0.001 0.000 0.258 214 L C -1.054 175.809 176.870 -0.012 0.000 1.024 214 L CA -1.229 53.591 54.840 -0.033 0.000 0.825 214 L CB 2.342 44.403 42.059 0.003 0.000 1.386 214 L HN 0.588 nan 8.230 nan 0.000 0.417 215 I N 1.764 122.324 120.570 -0.018 0.000 2.478 215 I HA 0.428 4.598 4.170 -0.001 0.000 0.287 215 I C -1.677 174.457 176.117 0.028 0.000 1.042 215 I CA -0.671 60.635 61.300 0.010 0.000 1.067 215 I CB 1.863 39.868 38.000 0.009 0.000 1.233 215 I HN 0.438 nan 8.210 nan 0.000 0.431 216 L N 8.296 129.579 121.223 0.100 0.000 2.265 216 L HA 0.671 5.010 4.340 -0.001 0.000 0.289 216 L C -1.264 175.684 176.870 0.131 0.000 1.033 216 L CA 0.484 55.410 54.840 0.144 0.000 0.814 216 L CB 0.861 43.054 42.059 0.222 0.000 1.203 216 L HN 0.646 nan 8.230 nan 0.000 0.423 217 D N 2.633 123.124 120.400 0.151 0.000 2.803 217 D HA 0.159 4.799 4.640 -0.001 0.000 0.218 217 D C 0.106 176.504 176.300 0.163 0.000 1.245 217 D CA -0.234 53.863 54.000 0.161 0.000 0.821 217 D CB 1.564 42.499 40.800 0.226 0.000 1.626 217 D HN 0.644 nan 8.370 nan 0.000 0.487 218 N N 0.439 119.192 118.700 0.089 0.000 2.446 218 N HA -0.060 4.679 4.740 -0.001 0.000 0.179 218 N C -0.215 175.318 175.510 0.037 0.000 1.054 218 N CA 0.031 53.118 53.050 0.061 0.000 0.905 218 N CB 0.196 38.689 38.487 0.010 0.000 0.973 218 N HN 0.049 nan 8.380 nan 0.000 0.448 219 S N 1.910 117.606 115.700 -0.006 0.000 2.438 219 S HA 0.338 4.808 4.470 -0.001 0.000 0.316 219 S C -1.902 172.491 174.600 -0.344 0.000 1.084 219 S CA -1.118 57.017 58.200 -0.109 0.000 1.107 219 S CB 2.225 65.368 63.200 -0.094 0.000 0.981 219 S HN -0.007 nan 8.310 nan 0.000 0.466 220 P HA -0.132 nan 4.420 nan 0.000 0.216 220 P C 1.511 178.330 177.300 -0.801 0.000 1.150 220 P CA 1.108 63.677 63.100 -0.884 0.000 0.837 220 P CB 0.060 31.556 31.700 -0.340 0.000 0.786 221 A N -0.380 122.179 122.820 -0.435 0.000 1.997 221 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 221 A C 2.305 179.641 177.584 -0.413 0.000 1.172 221 A CA 2.386 54.207 52.037 -0.361 0.000 0.645 221 A CB -1.703 17.160 19.000 -0.227 0.000 0.813 221 A HN 0.184 nan 8.150 nan 0.000 0.454 222 S N -1.387 114.069 115.700 -0.407 0.000 2.442 222 S HA -0.094 4.376 4.470 -0.001 0.000 0.236 222 S C 0.870 175.312 174.600 -0.264 0.000 1.007 222 S CA 1.313 59.332 58.200 -0.300 0.000 0.965 222 S CB -0.388 62.703 63.200 -0.183 0.000 0.773 222 S HN 0.948 nan 8.310 nan 0.000 0.504 223 Y N -1.772 118.423 120.300 -0.176 0.000 2.699 223 Y HA 0.591 5.141 4.550 -0.000 0.000 0.282 223 Y C 0.677 176.501 175.900 -0.126 0.000 1.058 223 Y CA -1.166 56.862 58.100 -0.120 0.000 1.194 223 Y CB -1.205 37.239 38.460 -0.027 0.000 1.193 223 Y HN -0.012 nan 8.280 nan 0.000 0.562 224 I N 0.018 120.425 120.570 -0.271 0.000 2.335 224 I HA -0.273 3.897 4.170 -0.001 0.000 0.251 224 I C 1.457 177.553 176.117 -0.035 0.000 1.129 224 I CA 1.981 63.124 61.300 -0.262 0.000 1.402 224 I CB -0.178 37.490 38.000 -0.553 0.000 1.069 224 I HN 0.365 nan 8.210 nan 0.000 0.424 225 F N -1.122 118.767 119.950 -0.102 0.000 2.664 225 F HA 0.048 4.574 4.527 -0.001 0.000 0.296 225 F C 0.940 176.415 175.800 -0.542 0.000 1.125 225 F CA 0.159 57.983 58.000 -0.293 0.000 1.444 225 F CB 0.162 38.984 39.000 -0.296 0.000 1.114 225 F HN 0.139 nan 8.300 nan 0.000 0.576 226 H N 0.469 119.679 119.070 0.234 0.000 2.616 226 H HA 0.156 4.711 4.556 -0.000 0.000 0.229 226 H C -2.003 173.416 175.328 0.151 0.000 1.418 226 H CA -1.258 54.901 56.048 0.185 0.000 1.248 226 H CB 0.106 29.976 29.762 0.180 0.000 1.822 226 H HN 0.047 nan 8.280 nan 0.000 0.522 227 P HA -0.156 nan 4.420 nan 0.000 0.222 227 P C 1.286 178.615 177.300 0.049 0.000 1.147 227 P CA 1.109 64.328 63.100 0.197 0.000 0.790 227 P CB 0.390 32.211 31.700 0.202 0.000 0.780 228 E N 0.058 120.325 120.200 0.112 0.000 2.502 228 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 228 E C 0.453 177.204 176.600 0.252 0.000 1.062 228 E CA 0.350 56.833 56.400 0.138 0.000 0.867 228 E CB -0.986 28.763 29.700 0.082 0.000 0.888 228 E HN 0.247 nan 8.360 nan 0.000 0.510 229 N N 0.665 119.471 118.700 0.176 0.000 2.230 229 N HA 0.181 4.920 4.740 -0.001 0.000 0.202 229 N C -0.287 175.158 175.510 -0.108 0.000 1.119 229 N CA 0.289 53.379 53.050 0.067 0.000 0.851 229 N CB 1.001 39.544 38.487 0.092 0.000 0.990 229 N HN 0.232 nan 8.380 nan 0.000 0.497 230 A N 0.349 123.015 122.820 -0.257 0.000 2.309 230 A HA 0.497 4.817 4.320 -0.001 0.000 0.298 230 A C -0.264 177.149 177.584 -0.285 0.000 1.165 230 A CA -0.389 51.346 52.037 -0.503 0.000 0.821 230 A CB 0.649 18.875 19.000 -1.290 0.000 1.102 230 A HN 0.023 nan 8.150 nan 0.000 0.500 231 V N 5.399 125.195 119.914 -0.198 0.000 2.275 231 V HA 0.271 4.391 4.120 -0.001 0.000 0.272 231 V C -2.310 173.748 176.094 -0.061 0.000 1.028 231 V CA -1.343 60.877 62.300 -0.133 0.000 0.810 231 V CB 0.731 32.468 31.823 -0.142 0.000 1.043 231 V HN 0.769 nan 8.190 nan 0.000 0.453 232 P HA 0.339 nan 4.420 nan 0.000 0.275 232 P C -0.700 176.629 177.300 0.047 0.000 1.228 232 P CA -0.046 63.086 63.100 0.053 0.000 0.786 232 P CB 1.493 33.251 31.700 0.096 0.000 0.927 233 V N 2.209 122.164 119.914 0.068 0.000 2.925 233 V HA 0.364 4.483 4.120 -0.001 0.000 0.311 233 V C -0.834 175.289 176.094 0.049 0.000 1.104 233 V CA -0.812 61.514 62.300 0.042 0.000 0.954 233 V CB 2.018 33.856 31.823 0.024 0.000 1.022 233 V HN 0.656 nan 8.190 nan 0.000 0.427 234 Q N 3.831 123.657 119.800 0.044 0.000 2.306 234 Q HA 0.493 4.832 4.340 -0.001 0.000 0.241 234 Q C -0.172 175.847 176.000 0.031 0.000 0.948 234 Q CA -0.369 55.465 55.803 0.051 0.000 0.886 234 Q CB 1.236 30.014 28.738 0.066 0.000 1.227 234 Q HN 0.671 nan 8.270 nan 0.000 0.457 235 S N 1.692 117.389 115.700 -0.005 0.000 2.558 235 S HA -0.002 4.468 4.470 -0.001 0.000 0.291 235 S C -1.054 173.414 174.600 -0.220 0.000 1.306 235 S CA -0.235 57.857 58.200 -0.180 0.000 1.056 235 S CB 0.017 63.087 63.200 -0.216 0.000 0.836 235 S HN 0.609 nan 8.310 nan 0.000 0.504 236 W N 3.306 124.280 121.300 -0.544 0.000 2.666 236 W HA 0.630 5.290 4.660 -0.000 0.000 0.334 236 W C -0.756 175.317 176.519 -0.745 0.000 1.051 236 W CA -0.874 56.204 57.345 -0.446 0.000 1.224 236 W CB 0.668 30.006 29.460 -0.205 0.000 1.405 236 W HN 0.659 nan 8.180 nan 0.000 0.513 237 F N 1.193 120.360 119.950 -1.306 0.000 2.102 237 F HA 0.150 4.677 4.527 -0.000 0.000 0.254 237 F C 1.283 176.059 175.800 -1.708 0.000 0.975 237 F CA 0.278 57.428 58.000 -1.418 0.000 1.176 237 F CB 0.256 38.702 39.000 -0.923 0.000 1.358 237 F HN 0.246 nan 8.300 nan 0.000 0.728 238 D N -1.783 117.904 120.400 -1.189 0.000 2.682 238 D HA 0.051 4.691 4.640 -0.001 0.000 0.291 238 D C -0.733 175.438 176.300 -0.216 0.000 1.585 238 D CA -0.061 53.477 54.000 -0.769 0.000 0.845 238 D CB -1.094 39.510 40.800 -0.326 0.000 1.323 238 D HN 0.015 nan 8.370 nan 0.000 0.438 239 D N 1.370 121.691 120.400 -0.133 0.000 2.348 239 D HA 0.035 4.675 4.640 -0.001 0.000 0.259 239 D C 1.177 177.735 176.300 0.430 0.000 1.296 239 D CA -0.164 53.944 54.000 0.179 0.000 0.931 239 D CB 0.727 41.631 40.800 0.174 0.000 1.067 239 D HN -0.113 nan 8.370 nan 0.000 0.503 240 M N 2.921 122.674 119.600 0.254 0.000 2.632 240 M HA -0.009 4.470 4.480 -0.001 0.000 0.256 240 M C 1.587 177.945 176.300 0.097 0.000 1.080 240 M CA 0.401 55.806 55.300 0.176 0.000 1.084 240 M CB -1.068 31.592 32.600 0.100 0.000 1.439 240 M HN 0.491 nan 8.290 nan 0.000 0.509 241 A N -0.592 122.302 122.820 0.124 0.000 2.251 241 A HA 0.024 4.343 4.320 -0.001 0.000 0.209 241 A C 0.486 178.149 177.584 0.133 0.000 1.187 241 A CA -0.206 51.895 52.037 0.106 0.000 0.823 241 A CB -0.715 18.340 19.000 0.092 0.000 0.846 241 A HN 0.397 nan 8.150 nan 0.000 0.486 242 D N 0.098 120.596 120.400 0.162 0.000 2.424 242 D HA 0.258 4.898 4.640 -0.001 0.000 0.244 242 D C 1.066 177.450 176.300 0.140 0.000 1.134 242 D CA 1.293 55.384 54.000 0.151 0.000 0.881 242 D CB 0.726 41.630 40.800 0.173 0.000 1.191 242 D HN 0.178 nan 8.370 nan 0.000 0.445 243 T N -0.328 114.317 114.554 0.153 0.000 3.332 243 T HA 0.163 4.513 4.350 -0.001 0.000 0.304 243 T C 0.938 175.681 174.700 0.072 0.000 0.971 243 T CA -0.579 61.646 62.100 0.207 0.000 0.954 243 T CB 0.226 69.183 68.868 0.149 0.000 1.175 243 T HN 0.315 nan 8.240 nan 0.000 0.519 244 E N 1.317 121.538 120.200 0.034 0.000 2.106 244 E HA 0.047 4.396 4.350 -0.001 0.000 0.192 244 E C 1.870 178.432 176.600 -0.063 0.000 0.984 244 E CA 0.778 57.172 56.400 -0.010 0.000 0.806 244 E CB -0.073 29.619 29.700 -0.012 0.000 0.750 244 E HN 0.557 nan 8.360 nan 0.000 0.458 245 L N 0.278 121.426 121.223 -0.125 0.000 2.093 245 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 245 L C 2.529 179.379 176.870 -0.032 0.000 1.085 245 L CA 0.535 55.203 54.840 -0.286 0.000 0.755 245 L CB -0.319 41.499 42.059 -0.403 0.000 0.904 245 L HN 0.154 nan 8.230 nan 0.000 0.435 246 L N 0.170 121.381 121.223 -0.020 0.000 2.072 246 L HA -0.135 4.205 4.340 -0.001 0.000 0.205 246 L C 2.222 179.077 176.870 -0.025 0.000 1.079 246 L CA 1.567 56.355 54.840 -0.086 0.000 0.752 246 L CB -0.793 41.007 42.059 -0.433 0.000 0.906 246 L HN 0.243 nan 8.230 nan 0.000 0.436 247 N N -0.563 118.122 118.700 -0.025 0.000 2.430 247 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 247 N C 1.760 177.299 175.510 0.048 0.000 1.032 247 N CA 1.069 54.120 53.050 0.003 0.000 0.893 247 N CB -0.177 38.309 38.487 -0.002 0.000 0.957 247 N HN 0.379 nan 8.380 nan 0.000 0.442 248 L N -0.005 121.280 121.223 0.105 0.000 2.375 248 L HA 0.125 4.465 4.340 -0.001 0.000 0.215 248 L C 1.907 178.973 176.870 0.326 0.000 1.108 248 L CA 0.061 55.015 54.840 0.189 0.000 0.830 248 L CB -0.045 42.176 42.059 0.270 0.000 0.959 248 L HN 0.032 nan 8.230 nan 0.000 0.457 249 I N 0.960 121.718 120.570 0.314 0.000 2.127 249 I HA -0.224 3.946 4.170 -0.001 0.000 0.241 249 I C -0.294 175.938 176.117 0.191 0.000 1.075 249 I CA 1.588 63.060 61.300 0.287 0.000 1.334 249 I CB -1.385 36.726 38.000 0.184 0.000 1.040 249 I HN 0.211 nan 8.210 nan 0.000 0.405 250 P HA -0.163 nan 4.420 nan 0.000 0.221 250 P C 1.829 179.171 177.300 0.069 0.000 1.145 250 P CA 1.656 64.799 63.100 0.072 0.000 0.795 250 P CB -0.103 31.617 31.700 0.033 0.000 0.775 251 I N -1.788 118.816 120.570 0.057 0.000 2.286 251 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 251 I C 2.341 178.425 176.117 -0.054 0.000 1.104 251 I CA 1.367 62.640 61.300 -0.045 0.000 1.397 251 I CB -0.579 37.342 38.000 -0.131 0.000 1.072 251 I HN -0.178 nan 8.210 nan 0.000 0.417 252 F N 1.149 121.172 119.950 0.121 0.000 2.325 252 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 252 F C 2.453 178.392 175.800 0.233 0.000 1.090 252 F CA 1.016 59.139 58.000 0.206 0.000 1.392 252 F CB -0.169 38.970 39.000 0.231 0.000 1.053 252 F HN 0.053 nan 8.300 nan 0.000 0.521 253 E N -0.033 120.334 120.200 0.279 0.000 2.106 253 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 253 E C 1.917 178.569 176.600 0.088 0.000 0.984 253 E CA 1.173 57.657 56.400 0.141 0.000 0.806 253 E CB -0.064 29.686 29.700 0.084 0.000 0.750 253 E HN 0.376 nan 8.360 nan 0.000 0.458 254 E N 0.348 120.595 120.200 0.078 0.000 2.152 254 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 254 E C 1.739 178.371 176.600 0.052 0.000 0.983 254 E CA 0.622 57.046 56.400 0.041 0.000 0.818 254 E CB 0.172 29.881 29.700 0.015 0.000 0.758 254 E HN 0.186 nan 8.360 nan 0.000 0.467 255 L N 0.081 121.369 121.223 0.108 0.000 2.375 255 L HA 0.018 4.358 4.340 -0.001 0.000 0.215 255 L C 2.394 179.377 176.870 0.189 0.000 1.108 255 L CA 0.695 55.617 54.840 0.137 0.000 0.830 255 L CB -0.304 41.844 42.059 0.147 0.000 0.959 255 L HN 0.174 nan 8.230 nan 0.000 0.457 256 S N 0.344 116.143 115.700 0.165 0.000 2.387 256 S HA -0.157 4.313 4.470 -0.001 0.000 0.230 256 S C 1.657 176.175 174.600 -0.136 0.000 1.035 256 S CA 1.329 59.442 58.200 -0.146 0.000 1.014 256 S CB -0.763 62.209 63.200 -0.379 0.000 0.836 256 S HN 0.421 nan 8.310 nan 0.000 0.466 257 G N 0.602 109.365 108.800 -0.061 0.000 3.707 257 G HA2 0.636 4.595 3.960 -0.001 0.000 0.286 257 G HA3 0.636 4.595 3.960 -0.001 0.000 0.286 257 G C 0.109 174.999 174.900 -0.017 0.000 1.112 257 G CA 0.043 45.111 45.100 -0.053 0.000 0.861 257 G HN 0.768 nan 8.290 nan 0.000 0.534 258 A N -0.298 122.527 122.820 0.009 0.000 2.304 258 A HA 0.690 5.009 4.320 -0.001 0.000 0.271 258 A C 0.954 178.541 177.584 0.004 0.000 1.091 258 A CA -0.311 51.732 52.037 0.010 0.000 0.812 258 A CB 0.931 19.942 19.000 0.017 0.000 1.056 258 A HN 0.147 nan 8.150 nan 0.000 0.489 259 E N -0.368 119.831 120.200 -0.001 0.000 2.399 259 E HA 0.065 4.415 4.350 -0.001 0.000 0.205 259 E C -0.670 175.925 176.600 -0.008 0.000 0.906 259 E CA 0.370 56.769 56.400 -0.002 0.000 0.998 259 E CB 0.708 30.409 29.700 0.002 0.000 1.002 259 E HN 0.720 nan 8.360 nan 0.000 0.501 260 D N 1.130 121.524 120.400 -0.011 0.000 2.402 260 D HA 0.073 4.713 4.640 -0.001 0.000 0.252 260 D C 1.187 177.451 176.300 -0.061 0.000 1.294 260 D CA -0.144 53.840 54.000 -0.027 0.000 0.948 260 D CB 1.911 42.729 40.800 0.030 0.000 1.202 260 D HN -0.137 nan 8.370 nan 0.000 0.561 261 V N 2.603 122.415 119.914 -0.170 0.000 2.667 261 V HA -0.146 3.974 4.120 -0.001 0.000 0.252 261 V C 1.514 177.507 176.094 -0.168 0.000 1.065 261 V CA 1.011 63.206 62.300 -0.176 0.000 1.083 261 V CB -1.280 30.419 31.823 -0.208 0.000 0.692 261 V HN 0.502 nan 8.190 nan 0.000 0.468 262 Y N 1.907 122.217 120.300 0.018 0.000 2.274 262 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 262 Y C 2.874 178.778 175.900 0.007 0.000 1.145 262 Y CA 1.704 59.811 58.100 0.011 0.000 1.203 262 Y CB -1.014 37.458 38.460 0.019 0.000 0.984 262 Y HN 0.253 nan 8.280 nan 0.000 0.533 263 T N -0.785 113.843 114.554 0.124 0.000 2.732 263 T HA -0.160 4.190 4.350 -0.001 0.000 0.261 263 T C 2.092 176.818 174.700 0.042 0.000 1.040 263 T CA 1.579 63.725 62.100 0.076 0.000 1.145 263 T CB -0.499 68.403 68.868 0.057 0.000 0.866 263 T HN 0.300 nan 8.240 nan 0.000 0.427 264 S N 2.153 117.865 115.700 0.019 0.000 2.359 264 S HA -0.025 4.445 4.470 -0.001 0.000 0.224 264 S C 2.126 176.725 174.600 -0.001 0.000 1.035 264 S CA 0.968 59.171 58.200 0.005 0.000 1.018 264 S CB -0.778 62.421 63.200 -0.002 0.000 0.876 264 S HN 0.293 nan 8.310 nan 0.000 0.448 265 L N 1.319 122.540 121.223 -0.004 0.000 2.051 265 L HA -0.172 4.168 4.340 -0.001 0.000 0.214 265 L C 2.790 179.662 176.870 0.004 0.000 1.076 265 L CA 1.378 56.209 54.840 -0.014 0.000 0.758 265 L CB -1.246 40.810 42.059 -0.004 0.000 0.890 265 L HN 0.478 nan 8.230 nan 0.000 0.433 266 G N -0.191 108.627 108.800 0.029 0.000 2.433 266 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 266 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 266 G C 1.290 176.199 174.900 0.015 0.000 1.186 266 G CA 0.622 45.739 45.100 0.029 0.000 0.779 266 G HN 0.602 nan 8.290 nan 0.000 0.543 267 Q N -0.132 119.677 119.800 0.014 0.000 2.452 267 Q HA 0.264 4.604 4.340 -0.001 0.000 0.214 267 Q C 1.641 177.641 176.000 -0.000 0.000 0.966 267 Q CA 0.219 56.026 55.803 0.007 0.000 0.964 267 Q CB 0.031 28.774 28.738 0.009 0.000 0.992 267 Q HN 0.432 nan 8.270 nan 0.000 0.517 268 L N -0.064 121.156 121.223 -0.006 0.000 2.541 268 L HA 0.280 4.620 4.340 -0.001 0.000 0.187 268 L C 0.924 177.787 176.870 -0.012 0.000 1.098 268 L CA 0.505 55.336 54.840 -0.014 0.000 0.846 268 L CB 0.205 42.246 42.059 -0.029 0.000 1.151 268 L HN 0.049 nan 8.230 nan 0.000 0.492 269 R N 0.000 120.493 120.500 -0.011 0.000 2.786 269 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 269 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 269 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535