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 2is9_1_A DATA FIRST_RESID 66 DATA SEQUENCE AHPPVYPKEL TQVFEHYINN NLFDIDSLVK FIEELGYNLE DLATLCLAHL DATA SEQUENCE LGYKKLEEPL KREDFLSTWF MQGCSTISDM QECIKTLDVK LHEDLQYFTQ DATA SEQUENCE IYNYAFNLIL DPNRKDIDTD EGIQYWKLFF QPEYPVRMEP DLLEAWFRFL DATA SEQUENCE RDEGKTTISK DTWRMLLLFF KRYPTIQKII SDYDETAAWP FIIDEFYECL DATA SEQUENCE QDQQ 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 66 A HA 0.000 nan 4.320 nan 0.000 0.244 66 A C 0.000 177.478 177.584 -0.177 0.000 1.274 66 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 66 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 67 H N 2.743 121.806 119.070 -0.012 0.000 2.707 67 H HA 0.377 4.932 4.556 -0.000 0.000 0.359 67 H C -1.723 173.594 175.328 -0.018 0.000 1.113 67 H CA -0.462 55.576 56.048 -0.017 0.000 1.422 67 H CB 0.394 30.140 29.762 -0.026 0.000 1.443 67 H HN 0.605 nan 8.280 nan 0.000 0.591 68 P HA 0.101 nan 4.420 nan 0.000 0.269 68 P C -2.322 174.991 177.300 0.022 0.000 1.215 68 P CA -1.041 62.090 63.100 0.052 0.000 0.780 68 P CB -0.222 31.502 31.700 0.040 0.000 0.898 69 P HA 0.019 nan 4.420 nan 0.000 0.270 69 P C 1.105 178.338 177.300 -0.113 0.000 1.223 69 P CA -0.276 62.812 63.100 -0.020 0.000 0.785 69 P CB 0.667 32.382 31.700 0.025 0.000 0.923 70 V N 0.690 120.467 119.914 -0.229 0.000 2.295 70 V HA -0.189 3.932 4.120 0.001 0.000 0.246 70 V C 0.710 176.411 176.094 -0.655 0.000 1.049 70 V CA 1.695 63.680 62.300 -0.525 0.000 1.024 70 V CB -1.071 30.302 31.823 -0.750 0.000 0.648 70 V HN 0.464 nan 8.190 nan 0.000 0.447 71 Y N -0.566 119.637 120.300 -0.162 0.000 2.361 71 Y HA 0.504 5.055 4.550 0.002 0.000 0.332 71 Y C -2.047 173.867 175.900 0.023 0.000 1.101 71 Y CA -3.650 54.388 58.100 -0.104 0.000 1.137 71 Y CB -0.063 38.373 38.460 -0.040 0.000 1.207 71 Y HN 0.065 nan 8.280 nan 0.000 0.463 72 P HA -0.008 nan 4.420 nan 0.000 0.266 72 P C 0.480 177.888 177.300 0.181 0.000 1.193 72 P CA -0.112 63.111 63.100 0.205 0.000 0.770 72 P CB 0.924 32.763 31.700 0.232 0.000 0.836 73 K N 2.510 122.990 120.400 0.134 0.000 2.063 73 K HA -0.238 4.083 4.320 0.001 0.000 0.208 73 K C 1.496 178.172 176.600 0.126 0.000 1.048 73 K CA 1.900 58.258 56.287 0.117 0.000 0.928 73 K CB -0.373 32.179 32.500 0.087 0.000 0.713 73 K HN 0.325 nan 8.250 nan 0.000 0.442 74 E N 0.212 120.485 120.200 0.122 0.000 2.097 74 E HA -0.191 4.159 4.350 0.001 0.000 0.196 74 E C 1.769 178.460 176.600 0.152 0.000 1.000 74 E CA 1.264 57.734 56.400 0.116 0.000 0.804 74 E CB -0.304 29.455 29.700 0.099 0.000 0.740 74 E HN 0.248 nan 8.360 nan 0.000 0.454 75 L N 0.562 121.898 121.223 0.188 0.000 2.044 75 L HA -0.111 4.229 4.340 0.001 0.000 0.205 75 L C 2.230 179.276 176.870 0.293 0.000 1.075 75 L CA 2.340 57.327 54.840 0.244 0.000 0.747 75 L CB -1.181 41.036 42.059 0.263 0.000 0.903 75 L HN 0.326 nan 8.230 nan 0.000 0.435 76 T N -3.304 111.389 114.554 0.232 0.000 2.759 76 T HA -0.258 4.092 4.350 0.001 0.000 0.269 76 T C 1.810 176.639 174.700 0.215 0.000 1.042 76 T CA 1.568 63.795 62.100 0.211 0.000 1.140 76 T CB -0.578 68.388 68.868 0.163 0.000 0.864 76 T HN 0.481 nan 8.240 nan 0.000 0.455 77 Q N 0.505 120.410 119.800 0.176 0.000 2.096 77 Q HA -0.070 4.270 4.340 0.001 0.000 0.204 77 Q C 2.621 178.718 176.000 0.161 0.000 0.982 77 Q CA 1.626 57.514 55.803 0.142 0.000 0.850 77 Q CB -0.507 28.296 28.738 0.107 0.000 0.901 77 Q HN 0.477 nan 8.270 nan 0.000 0.422 78 V N 0.356 120.403 119.914 0.222 0.000 2.295 78 V HA -0.254 3.866 4.120 0.001 0.000 0.246 78 V C 1.883 178.133 176.094 0.260 0.000 1.049 78 V CA 1.852 64.335 62.300 0.303 0.000 1.024 78 V CB -0.642 31.440 31.823 0.431 0.000 0.648 78 V HN 0.332 nan 8.190 nan 0.000 0.447 79 F N 1.231 121.153 119.950 -0.046 0.000 2.095 79 F HA -0.176 4.352 4.527 0.001 0.000 0.298 79 F C 2.512 178.266 175.800 -0.078 0.000 1.104 79 F CA 1.916 59.688 58.000 -0.380 0.000 1.232 79 F CB -0.179 38.524 39.000 -0.495 0.000 0.987 79 F HN 0.125 nan 8.300 nan 0.000 0.475 80 E N -0.846 119.386 120.200 0.054 0.000 2.204 80 E HA -0.254 4.097 4.350 0.001 0.000 0.194 80 E C 2.007 178.526 176.600 -0.136 0.000 0.989 80 E CA 1.370 57.755 56.400 -0.026 0.000 0.824 80 E CB -0.728 29.015 29.700 0.072 0.000 0.756 80 E HN 0.623 nan 8.360 nan 0.000 0.477 81 H N -0.710 118.223 119.070 -0.227 0.000 2.353 81 H HA -0.137 4.419 4.556 0.001 0.000 0.300 81 H C 1.219 176.187 175.328 -0.601 0.000 1.090 81 H CA 1.758 57.548 56.048 -0.429 0.000 1.327 81 H CB 0.024 29.446 29.762 -0.567 0.000 1.383 81 H HN 0.120 nan 8.280 nan 0.000 0.508 82 Y N -0.441 119.768 120.300 -0.152 0.000 2.509 82 Y HA 0.150 4.700 4.550 0.001 0.000 0.270 82 Y C 1.058 176.631 175.900 -0.545 0.000 1.103 82 Y CA -0.273 57.639 58.100 -0.312 0.000 1.278 82 Y CB 0.149 38.456 38.460 -0.255 0.000 1.087 82 Y HN 0.132 nan 8.280 nan 0.000 0.542 83 I N 2.085 122.368 120.570 -0.478 0.000 2.845 83 I HA -0.195 3.975 4.170 0.001 0.000 0.296 83 I C -0.430 175.506 176.117 -0.301 0.000 1.216 83 I CA 0.915 61.932 61.300 -0.472 0.000 1.438 83 I CB 0.306 38.017 38.000 -0.481 0.000 1.342 83 I HN 0.281 nan 8.210 nan 0.000 0.577 84 N N 6.756 125.314 118.700 -0.236 0.000 2.546 84 N HA 0.176 4.916 4.740 0.001 0.000 0.238 84 N C 0.302 175.751 175.510 -0.102 0.000 0.984 84 N CA -0.415 52.541 53.050 -0.157 0.000 0.935 84 N CB 0.632 39.036 38.487 -0.138 0.000 1.122 84 N HN 0.718 nan 8.380 nan 0.000 0.510 85 N N 2.722 121.369 118.700 -0.089 0.000 2.255 85 N HA -0.333 4.407 4.740 0.001 0.000 0.167 85 N C 0.111 175.601 175.510 -0.033 0.000 0.511 85 N CA 2.445 55.463 53.050 -0.053 0.000 1.462 85 N CB -0.884 37.580 38.487 -0.038 0.000 1.370 85 N HN 0.662 nan 8.380 nan 0.000 0.407 86 N N 1.287 119.981 118.700 -0.011 0.000 2.205 86 N HA 0.207 4.948 4.740 0.001 0.000 0.201 86 N C -0.181 175.360 175.510 0.050 0.000 1.128 86 N CA 0.239 53.303 53.050 0.024 0.000 0.867 86 N CB 0.295 38.797 38.487 0.025 0.000 0.996 86 N HN 0.563 nan 8.380 nan 0.000 0.503 87 L N 0.450 121.685 121.223 0.021 0.000 2.410 87 L HA 0.425 4.766 4.340 0.001 0.000 0.270 87 L C -1.066 175.816 176.870 0.021 0.000 0.983 87 L CA -1.019 53.857 54.840 0.060 0.000 0.822 87 L CB 2.368 44.456 42.059 0.048 0.000 1.285 87 L HN -0.152 nan 8.230 nan 0.000 0.409 88 F N 3.985 123.903 119.950 -0.054 0.000 2.566 88 F HA 0.099 4.627 4.527 0.001 0.000 0.349 88 F C 0.613 176.428 175.800 0.025 0.000 1.245 88 F CA -0.522 57.416 58.000 -0.103 0.000 1.169 88 F CB -0.069 38.871 39.000 -0.099 0.000 1.470 88 F HN 0.582 nan 8.300 nan 0.000 0.634 89 D N 2.780 123.166 120.400 -0.024 0.000 2.530 89 D HA 0.051 4.691 4.640 0.001 0.000 0.282 89 D C 1.363 177.696 176.300 0.055 0.000 1.204 89 D CA -0.453 53.584 54.000 0.061 0.000 1.093 89 D CB 0.137 40.946 40.800 0.014 0.000 1.154 89 D HN 0.284 nan 8.370 nan 0.000 0.593 90 I N 0.214 120.822 120.570 0.063 0.000 2.286 90 I HA -0.189 3.982 4.170 0.001 0.000 0.248 90 I C 1.175 177.297 176.117 0.008 0.000 1.115 90 I CA 1.547 62.885 61.300 0.062 0.000 1.392 90 I CB -0.556 37.472 38.000 0.047 0.000 1.065 90 I HN 0.231 nan 8.210 nan 0.000 0.418 91 D N -0.210 120.172 120.400 -0.031 0.000 2.144 91 D HA -0.122 4.518 4.640 0.001 0.000 0.200 91 D C 2.311 178.552 176.300 -0.098 0.000 0.978 91 D CA 1.397 55.367 54.000 -0.048 0.000 0.833 91 D CB -0.130 40.639 40.800 -0.051 0.000 0.961 91 D HN 0.318 nan 8.370 nan 0.000 0.470 92 S N 0.931 116.491 115.700 -0.234 0.000 2.359 92 S HA -0.150 4.320 4.470 0.001 0.000 0.224 92 S C 1.916 176.284 174.600 -0.386 0.000 1.035 92 S CA 0.485 58.378 58.200 -0.511 0.000 1.018 92 S CB -0.316 62.158 63.200 -1.210 0.000 0.876 92 S HN 0.153 nan 8.310 nan 0.000 0.448 93 L N 1.992 123.130 121.223 -0.142 0.000 2.012 93 L HA -0.046 4.294 4.340 0.001 0.000 0.210 93 L C 2.213 179.181 176.870 0.163 0.000 1.073 93 L CA 1.577 56.558 54.840 0.236 0.000 0.748 93 L CB -0.781 41.453 42.059 0.292 0.000 0.891 93 L HN 0.135 nan 8.230 nan 0.000 0.431 94 V N -0.188 119.766 119.914 0.068 0.000 2.343 94 V HA -0.263 3.857 4.120 0.001 0.000 0.247 94 V C 2.705 178.832 176.094 0.056 0.000 1.051 94 V CA 1.744 64.077 62.300 0.054 0.000 1.036 94 V CB -0.732 31.109 31.823 0.030 0.000 0.654 94 V HN 0.415 nan 8.190 nan 0.000 0.451 95 K N -0.785 119.648 120.400 0.056 0.000 2.097 95 K HA -0.109 4.212 4.320 0.001 0.000 0.205 95 K C 2.064 178.665 176.600 0.002 0.000 1.050 95 K CA 1.290 57.639 56.287 0.103 0.000 0.938 95 K CB -0.613 32.026 32.500 0.230 0.000 0.718 95 K HN 0.459 nan 8.250 nan 0.000 0.442 96 F N 2.181 121.903 119.950 -0.381 0.000 2.075 96 F HA -0.141 4.387 4.527 0.001 0.000 0.297 96 F C 2.118 177.839 175.800 -0.131 0.000 1.113 96 F CA 1.024 58.682 58.000 -0.570 0.000 1.218 96 F CB -0.546 38.327 39.000 -0.213 0.000 0.984 96 F HN -0.142 nan 8.300 nan 0.000 0.472 97 I N 0.313 120.844 120.570 -0.064 0.000 2.194 97 I HA -0.335 3.835 4.170 0.001 0.000 0.246 97 I C 2.323 178.430 176.117 -0.016 0.000 1.093 97 I CA 1.907 63.169 61.300 -0.063 0.000 1.355 97 I CB -0.515 37.517 38.000 0.054 0.000 1.046 97 I HN 0.234 nan 8.210 nan 0.000 0.413 98 E N 0.073 120.272 120.200 -0.001 0.000 2.106 98 E HA -0.271 4.079 4.350 0.001 0.000 0.192 98 E C 1.998 178.594 176.600 -0.007 0.000 0.984 98 E CA 1.098 57.506 56.400 0.013 0.000 0.806 98 E CB -0.014 29.707 29.700 0.035 0.000 0.750 98 E HN 0.330 nan 8.360 nan 0.000 0.458 99 E N 0.944 121.134 120.200 -0.016 0.000 2.204 99 E HA -0.108 4.243 4.350 0.001 0.000 0.194 99 E C 1.742 178.305 176.600 -0.061 0.000 0.989 99 E CA 0.683 57.086 56.400 0.004 0.000 0.824 99 E CB -0.073 29.695 29.700 0.113 0.000 0.756 99 E HN 0.213 nan 8.360 nan 0.000 0.477 100 L N -1.209 119.933 121.223 -0.136 0.000 2.376 100 L HA 0.087 4.427 4.340 0.001 0.000 0.219 100 L C 1.476 178.347 176.870 0.002 0.000 1.133 100 L CA 0.823 55.622 54.840 -0.068 0.000 0.816 100 L CB -0.158 41.843 42.059 -0.095 0.000 0.933 100 L HN 0.489 nan 8.230 nan 0.000 0.449 101 G N -2.044 106.695 108.800 -0.101 0.000 2.159 101 G HA2 -0.221 3.739 3.960 0.001 0.000 0.170 101 G HA3 -0.221 3.739 3.960 0.001 0.000 0.170 101 G C -0.216 174.338 174.900 -0.577 0.000 1.007 101 G CA -0.595 44.291 45.100 -0.357 0.000 0.672 101 G HN 0.211 nan 8.290 nan 0.000 0.507 102 Y N -0.074 120.205 120.300 -0.034 0.000 2.686 102 Y HA 0.680 5.230 4.550 0.001 0.000 0.330 102 Y C 0.568 176.459 175.900 -0.015 0.000 1.082 102 Y CA -1.038 57.053 58.100 -0.015 0.000 1.158 102 Y CB 1.240 39.695 38.460 -0.009 0.000 1.333 102 Y HN 0.135 nan 8.280 nan 0.000 0.519 103 N N -0.106 118.699 118.700 0.175 0.000 2.362 103 N HA 0.278 5.018 4.740 0.001 0.000 0.299 103 N C 0.185 175.741 175.510 0.077 0.000 1.170 103 N CA -0.643 52.459 53.050 0.086 0.000 0.825 103 N CB 1.827 40.342 38.487 0.046 0.000 1.299 103 N HN 0.511 nan 8.380 nan 0.000 0.502 104 L N 1.646 122.896 121.223 0.044 0.000 2.081 104 L HA -0.170 4.171 4.340 0.001 0.000 0.212 104 L C 2.078 178.966 176.870 0.030 0.000 1.080 104 L CA 1.762 56.623 54.840 0.034 0.000 0.754 104 L CB -0.456 41.615 42.059 0.020 0.000 0.893 104 L HN 0.713 nan 8.230 nan 0.000 0.433 105 E N -1.230 118.966 120.200 -0.007 0.000 2.482 105 E HA -0.066 4.284 4.350 0.001 0.000 0.196 105 E C -0.224 176.311 176.600 -0.108 0.000 1.047 105 E CA -0.010 56.334 56.400 -0.092 0.000 0.869 105 E CB -0.644 28.956 29.700 -0.166 0.000 0.836 105 E HN 0.434 nan 8.360 nan 0.000 0.520 106 D N 1.330 121.729 120.400 -0.003 0.000 2.372 106 D HA 0.087 4.727 4.640 0.001 0.000 0.243 106 D C 1.526 177.836 176.300 0.017 0.000 1.121 106 D CA -0.168 53.847 54.000 0.025 0.000 0.898 106 D CB 1.307 42.188 40.800 0.133 0.000 1.202 106 D HN 0.017 nan 8.370 nan 0.000 0.428 107 L N 1.309 122.513 121.223 -0.032 0.000 2.131 107 L HA -0.197 4.143 4.340 0.001 0.000 0.210 107 L C 2.293 179.151 176.870 -0.020 0.000 1.092 107 L CA 1.150 55.935 54.840 -0.092 0.000 0.759 107 L CB -0.435 41.449 42.059 -0.292 0.000 0.903 107 L HN 0.416 nan 8.230 nan 0.000 0.435 108 A N -0.161 122.655 122.820 -0.007 0.000 1.978 108 A HA -0.198 4.122 4.320 0.001 0.000 0.220 108 A C 2.360 179.847 177.584 -0.162 0.000 1.170 108 A CA 2.269 54.232 52.037 -0.123 0.000 0.636 108 A CB -0.808 17.956 19.000 -0.393 0.000 0.810 108 A HN 0.379 nan 8.150 nan 0.000 0.448 109 T N 0.663 115.157 114.554 -0.101 0.000 2.788 109 T HA -0.104 4.246 4.350 0.001 0.000 0.268 109 T C 1.755 176.462 174.700 0.012 0.000 1.044 109 T CA 1.479 63.551 62.100 -0.046 0.000 1.139 109 T CB -0.421 68.450 68.868 0.005 0.000 0.867 109 T HN 0.432 nan 8.240 nan 0.000 0.454 110 L N 0.444 121.697 121.223 0.051 0.000 2.042 110 L HA -0.133 4.207 4.340 0.001 0.000 0.210 110 L C 2.907 179.863 176.870 0.143 0.000 1.076 110 L CA 0.991 55.907 54.840 0.127 0.000 0.749 110 L CB -0.966 41.166 42.059 0.120 0.000 0.893 110 L HN 0.374 nan 8.230 nan 0.000 0.432 111 C N -0.320 119.024 119.300 0.073 0.000 2.413 111 C HA -0.170 4.290 4.460 0.001 0.000 0.276 111 C C 2.759 177.823 174.990 0.123 0.000 1.248 111 C CA 0.574 59.661 59.018 0.116 0.000 1.742 111 C CB -0.811 27.033 27.740 0.173 0.000 2.017 111 C HN 0.493 nan 8.230 nan 0.000 0.481 112 L N 2.151 123.414 121.223 0.067 0.000 1.994 112 L HA -0.039 4.301 4.340 0.001 0.000 0.208 112 L C 2.617 179.545 176.870 0.096 0.000 1.071 112 L CA 2.487 57.372 54.840 0.074 0.000 0.745 112 L CB -1.057 41.042 42.059 0.068 0.000 0.892 112 L HN 0.252 nan 8.230 nan 0.000 0.431 113 A N -1.270 121.604 122.820 0.090 0.000 1.908 113 A HA -0.319 4.002 4.320 0.001 0.000 0.218 113 A C 2.444 180.188 177.584 0.267 0.000 1.181 113 A CA 1.924 54.034 52.037 0.121 0.000 0.627 113 A CB -1.252 17.746 19.000 -0.003 0.000 0.818 113 A HN 0.782 nan 8.150 nan 0.000 0.445 114 H N -0.602 118.456 119.070 -0.019 0.000 2.353 114 H HA -0.128 4.428 4.556 0.001 0.000 0.300 114 H C 2.057 177.276 175.328 -0.181 0.000 1.090 114 H CA 1.907 57.708 56.048 -0.410 0.000 1.327 114 H CB -0.222 29.139 29.762 -0.669 0.000 1.383 114 H HN 0.360 nan 8.280 nan 0.000 0.508 115 L N 1.065 122.265 121.223 -0.038 0.000 2.012 115 L HA -0.156 4.184 4.340 0.001 0.000 0.210 115 L C 2.319 179.046 176.870 -0.238 0.000 1.073 115 L CA 1.438 56.194 54.840 -0.139 0.000 0.748 115 L CB -0.620 41.350 42.059 -0.148 0.000 0.891 115 L HN 0.256 nan 8.230 nan 0.000 0.431 116 L N -0.577 120.555 121.223 -0.152 0.000 2.552 116 L HA 0.183 4.523 4.340 0.001 0.000 0.227 116 L C 1.434 178.241 176.870 -0.104 0.000 1.146 116 L CA 0.589 55.338 54.840 -0.150 0.000 0.858 116 L CB -0.588 41.495 42.059 0.040 0.000 0.969 116 L HN 0.573 nan 8.230 nan 0.000 0.451 117 G N -1.271 107.490 108.800 -0.065 0.000 2.132 117 G HA2 -0.311 3.650 3.960 0.001 0.000 0.228 117 G HA3 -0.311 3.650 3.960 0.001 0.000 0.228 117 G C -0.031 174.885 174.900 0.027 0.000 1.000 117 G CA -0.582 44.465 45.100 -0.087 0.000 0.693 117 G HN 0.233 nan 8.290 nan 0.000 0.515 118 Y N 0.419 120.759 120.300 0.066 0.000 2.610 118 Y HA 0.272 4.823 4.550 0.001 0.000 0.332 118 Y C 1.910 177.908 175.900 0.164 0.000 1.201 118 Y CA 0.933 59.105 58.100 0.120 0.000 1.465 118 Y CB 0.727 39.282 38.460 0.158 0.000 1.283 118 Y HN 0.141 nan 8.280 nan 0.000 0.563 119 K N 1.679 122.199 120.400 0.199 0.000 2.244 119 K HA 0.115 4.435 4.320 0.001 0.000 0.200 119 K C -0.156 176.470 176.600 0.044 0.000 1.052 119 K CA 0.660 57.017 56.287 0.118 0.000 0.980 119 K CB 0.370 32.903 32.500 0.056 0.000 0.838 119 K HN 0.338 nan 8.250 nan 0.000 0.481 120 K N 1.084 121.537 120.400 0.089 0.000 2.427 120 K HA 0.142 4.462 4.320 0.001 0.000 0.252 120 K C 0.334 177.012 176.600 0.130 0.000 0.931 120 K CA -0.416 55.889 56.287 0.030 0.000 0.793 120 K CB 2.293 34.795 32.500 0.004 0.000 1.211 120 K HN -0.115 nan 8.250 nan 0.000 0.426 121 L N 2.246 123.477 121.223 0.014 0.000 2.079 121 L HA -0.141 4.200 4.340 0.001 0.000 0.210 121 L C 1.168 178.100 176.870 0.104 0.000 1.081 121 L CA 2.136 56.978 54.840 0.003 0.000 0.752 121 L CB -0.003 42.001 42.059 -0.091 0.000 0.896 121 L HN 0.672 nan 8.230 nan 0.000 0.433 122 E N -0.829 119.422 120.200 0.086 0.000 2.463 122 E HA 0.020 4.371 4.350 0.001 0.000 0.193 122 E C 0.048 176.723 176.600 0.125 0.000 1.041 122 E CA -0.180 56.278 56.400 0.096 0.000 0.879 122 E CB 0.311 30.032 29.700 0.035 0.000 0.997 122 E HN 0.452 nan 8.360 nan 0.000 0.478 123 E N 2.143 122.440 120.200 0.162 0.000 2.338 123 E HA 0.090 4.441 4.350 0.001 0.000 0.272 123 E C -2.421 174.267 176.600 0.147 0.000 1.029 123 E CA -2.143 54.327 56.400 0.117 0.000 0.872 123 E CB 0.690 30.438 29.700 0.081 0.000 1.015 123 E HN -0.122 nan 8.360 nan 0.000 0.417 124 P HA -0.027 nan 4.420 nan 0.000 0.267 124 P C -1.136 176.195 177.300 0.051 0.000 1.200 124 P CA -0.224 62.952 63.100 0.126 0.000 0.772 124 P CB 0.410 32.167 31.700 0.094 0.000 0.855 125 L N 3.366 124.659 121.223 0.117 0.000 2.265 125 L HA 0.277 4.617 4.340 0.001 0.000 0.289 125 L C 0.110 177.012 176.870 0.053 0.000 1.033 125 L CA -0.336 54.469 54.840 -0.058 0.000 0.814 125 L CB 0.095 42.097 42.059 -0.094 0.000 1.203 125 L HN 0.192 nan 8.230 nan 0.000 0.423 126 K N 4.129 124.510 120.400 -0.031 0.000 2.485 126 K HA 0.008 4.328 4.320 0.001 0.000 0.277 126 K C 1.050 177.589 176.600 -0.102 0.000 0.990 126 K CA 0.027 56.301 56.287 -0.021 0.000 0.994 126 K CB 0.745 33.208 32.500 -0.061 0.000 0.906 126 K HN 0.620 nan 8.250 nan 0.000 0.488 127 R N 2.195 122.573 120.500 -0.203 0.000 2.113 127 R HA -0.273 4.067 4.340 0.001 0.000 0.244 127 R C 1.706 177.700 176.300 -0.510 0.000 1.142 127 R CA 2.194 57.829 56.100 -0.776 0.000 0.953 127 R CB -0.036 29.851 30.300 -0.689 0.000 0.860 127 R HN 0.648 nan 8.270 nan 0.000 0.438 128 E N 0.479 120.517 120.200 -0.271 0.000 2.110 128 E HA -0.172 4.179 4.350 0.001 0.000 0.193 128 E C 1.399 177.893 176.600 -0.176 0.000 0.988 128 E CA 1.853 58.142 56.400 -0.184 0.000 0.804 128 E CB -0.112 29.543 29.700 -0.075 0.000 0.745 128 E HN 0.367 nan 8.360 nan 0.000 0.458 129 D N -0.648 119.656 120.400 -0.159 0.000 2.117 129 D HA -0.144 4.496 4.640 0.001 0.000 0.198 129 D C 1.682 177.872 176.300 -0.182 0.000 0.982 129 D CA 0.763 54.669 54.000 -0.156 0.000 0.828 129 D CB -0.424 40.281 40.800 -0.160 0.000 0.967 129 D HN 0.250 nan 8.370 nan 0.000 0.464 130 F N 1.365 121.116 119.950 -0.332 0.000 2.075 130 F HA -0.158 4.369 4.527 0.000 0.000 0.297 130 F C 2.115 177.788 175.800 -0.211 0.000 1.113 130 F CA 1.288 59.117 58.000 -0.286 0.000 1.218 130 F CB -0.177 38.656 39.000 -0.278 0.000 0.984 130 F HN -0.131 nan 8.300 nan 0.000 0.472 131 L N 0.015 121.146 121.223 -0.153 0.000 2.027 131 L HA -0.198 4.142 4.340 0.001 0.000 0.206 131 L C 2.800 179.418 176.870 -0.420 0.000 1.074 131 L CA 1.431 55.992 54.840 -0.466 0.000 0.745 131 L CB -1.215 40.121 42.059 -1.204 0.000 0.898 131 L HN 0.300 nan 8.230 nan 0.000 0.433 132 S N -1.226 114.308 115.700 -0.275 0.000 2.368 132 S HA -0.195 4.276 4.470 0.001 0.000 0.225 132 S C 1.964 176.593 174.600 0.049 0.000 1.030 132 S CA 1.708 59.954 58.200 0.077 0.000 0.999 132 S CB -0.943 62.311 63.200 0.089 0.000 0.844 132 S HN 0.356 nan 8.310 nan 0.000 0.459 133 T N 0.964 115.428 114.554 -0.151 0.000 2.652 133 T HA -0.102 4.248 4.350 0.001 0.000 0.267 133 T C 1.331 175.895 174.700 -0.228 0.000 1.039 133 T CA 1.696 63.630 62.100 -0.278 0.000 1.153 133 T CB -0.620 67.927 68.868 -0.535 0.000 0.863 133 T HN 0.653 nan 8.240 nan 0.000 0.428 134 W N 0.173 121.371 121.300 -0.170 0.000 2.388 134 W HA 0.038 4.698 4.660 0.000 0.000 0.294 134 W C 2.086 178.606 176.519 0.002 0.000 1.212 134 W CA -0.176 57.087 57.345 -0.137 0.000 1.271 134 W CB -0.481 28.812 29.460 -0.278 0.000 1.126 134 W HN 0.153 nan 8.180 nan 0.000 0.535 135 F N 0.530 120.591 119.950 0.184 0.000 2.134 135 F HA -0.290 4.238 4.527 0.001 0.000 0.299 135 F C 2.286 178.166 175.800 0.134 0.000 1.097 135 F CA 1.607 59.727 58.000 0.200 0.000 1.264 135 F CB -0.439 38.762 39.000 0.335 0.000 1.001 135 F HN -0.259 nan 8.300 nan 0.000 0.479 136 M N -0.187 119.492 119.600 0.132 0.000 2.213 136 M HA -0.174 4.307 4.480 0.001 0.000 0.263 136 M C 1.746 178.010 176.300 -0.060 0.000 1.062 136 M CA 1.308 56.613 55.300 0.008 0.000 1.105 136 M CB -1.233 31.394 32.600 0.045 0.000 1.385 136 M HN 0.207 nan 8.290 nan 0.000 0.417 137 Q N -0.357 119.439 119.800 -0.007 0.000 2.444 137 Q HA 0.167 4.507 4.340 0.001 0.000 0.206 137 Q C 1.032 177.040 176.000 0.014 0.000 0.948 137 Q CA 0.656 56.474 55.803 0.026 0.000 0.946 137 Q CB -0.223 28.586 28.738 0.118 0.000 1.027 137 Q HN 0.721 nan 8.270 nan 0.000 0.513 138 G N 0.731 109.480 108.800 -0.084 0.000 2.198 138 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 138 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 138 G C 0.045 174.938 174.900 -0.011 0.000 1.025 138 G CA 0.313 45.343 45.100 -0.117 0.000 0.769 138 G HN 0.383 nan 8.290 nan 0.000 0.507 139 C N 0.567 119.915 119.300 0.079 0.000 2.329 139 C HA 0.767 5.227 4.460 0.001 0.000 0.329 139 C C 1.483 176.515 174.990 0.070 0.000 1.275 139 C CA 0.211 59.272 59.018 0.071 0.000 1.726 139 C CB 1.504 29.307 27.740 0.104 0.000 2.291 139 C HN 0.850 nan 8.230 nan 0.000 0.514 140 S N 0.228 115.947 115.700 0.031 0.000 2.628 140 S HA 0.144 4.614 4.470 0.001 0.000 0.246 140 S C 0.395 175.012 174.600 0.029 0.000 1.062 140 S CA 0.087 58.331 58.200 0.073 0.000 1.028 140 S CB -0.011 63.266 63.200 0.128 0.000 0.985 140 S HN 0.836 nan 8.310 nan 0.000 0.551 141 T N -0.763 113.778 114.554 -0.021 0.000 2.930 141 T HA 0.632 4.982 4.350 0.001 0.000 0.290 141 T C 1.078 175.743 174.700 -0.058 0.000 1.052 141 T CA -0.894 61.202 62.100 -0.008 0.000 1.017 141 T CB 0.766 69.639 68.868 0.008 0.000 1.137 141 T HN -0.108 nan 8.240 nan 0.000 0.511 142 I N 1.641 122.210 120.570 -0.000 0.000 2.194 142 I HA -0.207 3.964 4.170 0.001 0.000 0.246 142 I C 2.987 179.073 176.117 -0.051 0.000 1.093 142 I CA 2.330 63.626 61.300 -0.006 0.000 1.355 142 I CB -1.531 36.504 38.000 0.058 0.000 1.046 142 I HN 0.962 nan 8.210 nan 0.000 0.413 143 S N 0.652 116.336 115.700 -0.028 0.000 2.370 143 S HA -0.215 4.255 4.470 0.001 0.000 0.226 143 S C 1.655 176.235 174.600 -0.032 0.000 1.033 143 S CA 1.506 59.693 58.200 -0.022 0.000 1.011 143 S CB -0.444 62.751 63.200 -0.008 0.000 0.852 143 S HN 0.367 nan 8.310 nan 0.000 0.457 144 D N 1.750 122.120 120.400 -0.050 0.000 2.097 144 D HA -0.047 4.593 4.640 0.001 0.000 0.195 144 D C 2.067 178.321 176.300 -0.078 0.000 0.989 144 D CA 1.541 55.512 54.000 -0.048 0.000 0.827 144 D CB -0.446 40.323 40.800 -0.051 0.000 0.966 144 D HN 0.493 nan 8.370 nan 0.000 0.456 145 M N 0.290 119.752 119.600 -0.229 0.000 2.117 145 M HA -0.174 4.306 4.480 0.001 0.000 0.262 145 M C 2.283 178.538 176.300 -0.074 0.000 1.065 145 M CA 1.363 56.434 55.300 -0.380 0.000 1.114 145 M CB -0.315 31.810 32.600 -0.791 0.000 1.361 145 M HN -0.032 nan 8.290 nan 0.000 0.408 146 Q N 0.429 120.202 119.800 -0.046 0.000 2.061 146 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 146 Q C 1.915 177.967 176.000 0.087 0.000 0.984 146 Q CA 1.731 57.565 55.803 0.051 0.000 0.846 146 Q CB -0.258 28.495 28.738 0.026 0.000 0.902 146 Q HN 0.597 nan 8.270 nan 0.000 0.421 147 E N -0.049 120.183 120.200 0.054 0.000 2.110 147 E HA -0.202 4.149 4.350 0.001 0.000 0.193 147 E C 2.207 178.860 176.600 0.089 0.000 0.988 147 E CA 1.047 57.484 56.400 0.063 0.000 0.804 147 E CB -0.278 29.446 29.700 0.040 0.000 0.745 147 E HN 0.365 nan 8.360 nan 0.000 0.458 148 C N 1.076 120.445 119.300 0.115 0.000 2.413 148 C HA -0.139 4.321 4.460 0.001 0.000 0.277 148 C C 2.464 177.546 174.990 0.153 0.000 1.228 148 C CA 0.523 59.639 59.018 0.164 0.000 1.731 148 C CB -0.811 27.119 27.740 0.317 0.000 2.042 148 C HN 0.346 nan 8.230 nan 0.000 0.468 149 I N 1.135 121.805 120.570 0.167 0.000 2.315 149 I HA -0.122 4.048 4.170 0.001 0.000 0.248 149 I C 2.501 178.683 176.117 0.109 0.000 1.117 149 I CA 1.567 62.928 61.300 0.103 0.000 1.404 149 I CB -1.580 36.426 38.000 0.010 0.000 1.071 149 I HN 0.503 nan 8.210 nan 0.000 0.419 150 K N 0.739 121.234 120.400 0.158 0.000 2.063 150 K HA -0.175 4.145 4.320 0.001 0.000 0.208 150 K C 2.081 178.752 176.600 0.118 0.000 1.048 150 K CA 1.963 58.347 56.287 0.162 0.000 0.928 150 K CB 0.017 32.597 32.500 0.134 0.000 0.713 150 K HN 0.222 nan 8.250 nan 0.000 0.442 151 T N 1.687 116.296 114.554 0.091 0.000 2.746 151 T HA -0.104 4.247 4.350 0.001 0.000 0.267 151 T C 1.725 176.459 174.700 0.056 0.000 1.039 151 T CA 1.240 63.377 62.100 0.061 0.000 1.142 151 T CB -0.100 68.792 68.868 0.040 0.000 0.866 151 T HN 0.162 nan 8.240 nan 0.000 0.444 152 L N 0.849 122.112 121.223 0.067 0.000 2.083 152 L HA -0.101 4.239 4.340 0.001 0.000 0.209 152 L C 2.601 179.602 176.870 0.217 0.000 1.083 152 L CA 1.188 56.074 54.840 0.076 0.000 0.752 152 L CB -0.540 41.590 42.059 0.120 0.000 0.899 152 L HN 0.197 nan 8.230 nan 0.000 0.433 153 D N 0.045 120.575 120.400 0.217 0.000 2.117 153 D HA -0.142 4.498 4.640 0.001 0.000 0.197 153 D C 2.193 178.749 176.300 0.426 0.000 0.987 153 D CA 1.004 55.199 54.000 0.326 0.000 0.829 153 D CB 0.124 41.092 40.800 0.279 0.000 0.961 153 D HN 0.020 nan 8.370 nan 0.000 0.460 154 V N 0.557 120.618 119.914 0.244 0.000 2.332 154 V HA -0.229 3.891 4.120 0.001 0.000 0.248 154 V C 2.563 178.803 176.094 0.243 0.000 1.055 154 V CA 1.888 64.302 62.300 0.189 0.000 1.038 154 V CB -0.484 31.388 31.823 0.082 0.000 0.651 154 V HN 0.219 nan 8.190 nan 0.000 0.450 155 K N -0.357 120.157 120.400 0.190 0.000 2.097 155 K HA -0.196 4.124 4.320 0.001 0.000 0.206 155 K C 2.092 178.945 176.600 0.422 0.000 1.049 155 K CA 1.434 57.818 56.287 0.161 0.000 0.933 155 K CB -0.238 32.167 32.500 -0.158 0.000 0.717 155 K HN 0.332 nan 8.250 nan 0.000 0.442 156 L N 0.723 122.290 121.223 0.574 0.000 2.131 156 L HA -0.165 4.175 4.340 0.001 0.000 0.210 156 L C 1.590 178.763 176.870 0.505 0.000 1.092 156 L CA 1.912 57.111 54.840 0.599 0.000 0.759 156 L CB -0.375 41.964 42.059 0.467 0.000 0.903 156 L HN 0.278 nan 8.230 nan 0.000 0.435 157 H N -1.068 118.237 119.070 0.392 0.000 2.436 157 H HA 0.039 4.595 4.556 0.001 0.000 0.294 157 H C 1.829 177.228 175.328 0.118 0.000 1.048 157 H CA 1.596 57.769 56.048 0.208 0.000 1.353 157 H CB 0.282 30.065 29.762 0.035 0.000 1.414 157 H HN 0.477 nan 8.280 nan 0.000 0.536 158 E N -0.628 119.722 120.200 0.250 0.000 2.372 158 E HA -0.003 4.347 4.350 0.001 0.000 0.201 158 E C -0.032 176.650 176.600 0.137 0.000 0.938 158 E CA 0.078 56.567 56.400 0.149 0.000 0.944 158 E CB 0.782 30.552 29.700 0.117 0.000 0.937 158 E HN 0.177 nan 8.360 nan 0.000 0.495 159 D N 1.177 121.698 120.400 0.203 0.000 2.392 159 D HA 0.041 4.682 4.640 0.001 0.000 0.228 159 D C 0.539 176.990 176.300 0.252 0.000 1.074 159 D CA -0.329 53.790 54.000 0.199 0.000 0.838 159 D CB 1.723 42.644 40.800 0.201 0.000 1.067 159 D HN -0.068 nan 8.370 nan 0.000 0.511 160 L N 4.317 125.646 121.223 0.177 0.000 2.109 160 L HA -0.060 4.280 4.340 0.001 0.000 0.207 160 L C 2.111 179.116 176.870 0.225 0.000 1.086 160 L CA 1.698 56.651 54.840 0.188 0.000 0.760 160 L CB -0.695 41.428 42.059 0.105 0.000 0.910 160 L HN 0.611 nan 8.230 nan 0.000 0.437 161 Q N -1.799 118.111 119.800 0.183 0.000 2.050 161 Q HA -0.286 4.055 4.340 0.001 0.000 0.202 161 Q C 2.272 178.389 176.000 0.196 0.000 0.980 161 Q CA 2.038 57.939 55.803 0.162 0.000 0.840 161 Q CB -0.365 28.452 28.738 0.133 0.000 0.898 161 Q HN 0.568 nan 8.270 nan 0.000 0.424 162 Y N 0.312 120.673 120.300 0.101 0.000 2.145 162 Y HA -0.253 4.297 4.550 0.001 0.000 0.286 162 Y C 1.911 177.869 175.900 0.097 0.000 1.145 162 Y CA 1.683 59.824 58.100 0.067 0.000 1.148 162 Y CB -0.717 37.791 38.460 0.080 0.000 0.981 162 Y HN 0.244 nan 8.280 nan 0.000 0.507 163 F N 0.439 120.416 119.950 0.046 0.000 2.095 163 F HA -0.259 4.269 4.527 0.001 0.000 0.298 163 F C 2.259 178.035 175.800 -0.041 0.000 1.104 163 F CA 2.497 60.492 58.000 -0.008 0.000 1.232 163 F CB -0.809 38.246 39.000 0.092 0.000 0.987 163 F HN -0.029 nan 8.300 nan 0.000 0.475 164 T N -0.046 114.534 114.554 0.044 0.000 2.777 164 T HA -0.264 4.087 4.350 0.001 0.000 0.266 164 T C 1.856 176.505 174.700 -0.084 0.000 1.040 164 T CA 1.575 63.647 62.100 -0.047 0.000 1.141 164 T CB -0.400 68.505 68.868 0.063 0.000 0.868 164 T HN 0.464 nan 8.240 nan 0.000 0.444 165 Q N 0.220 119.964 119.800 -0.094 0.000 2.061 165 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 165 Q C 2.167 178.040 176.000 -0.212 0.000 0.984 165 Q CA 1.492 57.220 55.803 -0.125 0.000 0.846 165 Q CB -0.159 28.497 28.738 -0.137 0.000 0.902 165 Q HN 0.353 nan 8.270 nan 0.000 0.421 166 I N 0.201 120.524 120.570 -0.410 0.000 2.252 166 I HA -0.237 3.934 4.170 0.001 0.000 0.245 166 I C 2.230 178.280 176.117 -0.112 0.000 1.102 166 I CA 1.237 62.348 61.300 -0.316 0.000 1.385 166 I CB -1.402 36.321 38.000 -0.462 0.000 1.064 166 I HN 0.374 nan 8.210 nan 0.000 0.414 167 Y N 2.813 122.816 120.300 -0.496 0.000 2.097 167 Y HA -0.308 4.242 4.550 0.001 0.000 0.282 167 Y C 2.481 178.314 175.900 -0.112 0.000 1.152 167 Y CA 2.051 59.685 58.100 -0.775 0.000 1.136 167 Y CB -0.308 37.463 38.460 -1.148 0.000 0.975 167 Y HN 0.209 nan 8.280 nan 0.000 0.498 168 N N -0.574 118.176 118.700 0.084 0.000 2.120 168 N HA -0.243 4.497 4.740 0.001 0.000 0.188 168 N C 1.759 177.317 175.510 0.080 0.000 1.024 168 N CA 1.686 54.833 53.050 0.162 0.000 0.852 168 N CB -1.105 37.478 38.487 0.159 0.000 1.003 168 N HN 0.566 nan 8.380 nan 0.000 0.424 169 Y N 1.794 122.058 120.300 -0.059 0.000 2.207 169 Y HA -0.158 4.393 4.550 0.001 0.000 0.287 169 Y C 2.260 178.079 175.900 -0.135 0.000 1.156 169 Y CA 1.444 59.512 58.100 -0.054 0.000 1.182 169 Y CB -0.506 37.941 38.460 -0.023 0.000 0.979 169 Y HN 0.087 nan 8.280 nan 0.000 0.521 170 A N 0.044 122.719 122.820 -0.242 0.000 1.917 170 A HA -0.257 4.063 4.320 0.001 0.000 0.219 170 A C 2.222 179.353 177.584 -0.756 0.000 1.182 170 A CA 1.783 53.523 52.037 -0.495 0.000 0.633 170 A CB -1.590 17.217 19.000 -0.321 0.000 0.819 170 A HN 0.656 nan 8.150 nan 0.000 0.448 171 F N 1.018 120.381 119.950 -0.978 0.000 2.075 171 F HA -0.216 4.312 4.527 0.001 0.000 0.297 171 F C 2.157 177.562 175.800 -0.657 0.000 1.113 171 F CA 2.186 59.531 58.000 -1.092 0.000 1.218 171 F CB -0.221 38.077 39.000 -1.171 0.000 0.984 171 F HN 0.299 nan 8.300 nan 0.000 0.472 172 N N 0.637 119.191 118.700 -0.244 0.000 2.244 172 N HA -0.165 4.575 4.740 0.001 0.000 0.183 172 N C 1.803 177.086 175.510 -0.379 0.000 1.016 172 N CA 1.198 54.114 53.050 -0.222 0.000 0.866 172 N CB -0.474 37.961 38.487 -0.088 0.000 0.980 172 N HN 0.404 nan 8.380 nan 0.000 0.430 173 L N 1.196 122.080 121.223 -0.564 0.000 2.042 173 L HA -0.030 4.310 4.340 0.001 0.000 0.210 173 L C 1.855 178.479 176.870 -0.409 0.000 1.076 173 L CA 1.500 56.018 54.840 -0.537 0.000 0.749 173 L CB -0.492 41.102 42.059 -0.774 0.000 0.893 173 L HN 0.411 nan 8.230 nan 0.000 0.432 174 I N -3.149 117.112 120.570 -0.514 0.000 3.793 174 I HA 0.150 4.321 4.170 0.001 0.000 0.315 174 I C 0.556 176.409 176.117 -0.439 0.000 1.275 174 I CA -0.505 60.530 61.300 -0.442 0.000 1.214 174 I CB -0.097 37.602 38.000 -0.501 0.000 1.018 174 I HN 0.069 nan 8.210 nan 0.000 0.439 175 L N 2.674 123.596 121.223 -0.502 0.000 2.453 175 L HA 0.241 4.581 4.340 0.001 0.000 0.272 175 L C -0.237 176.476 176.870 -0.261 0.000 1.182 175 L CA 0.414 54.982 54.840 -0.453 0.000 0.858 175 L CB -0.038 41.749 42.059 -0.453 0.000 1.120 175 L HN 0.130 nan 8.230 nan 0.000 0.474 176 D N 7.005 127.279 120.400 -0.211 0.000 2.525 176 D HA 0.033 4.673 4.640 0.001 0.000 0.235 176 D C -2.216 174.023 176.300 -0.102 0.000 1.137 176 D CA -0.196 53.725 54.000 -0.131 0.000 0.868 176 D CB 0.134 40.871 40.800 -0.105 0.000 1.180 176 D HN 0.426 nan 8.370 nan 0.000 0.465 177 P HA -0.255 nan 4.420 nan 0.000 0.210 177 P C -0.579 176.694 177.300 -0.046 0.000 0.974 177 P CA 1.003 64.074 63.100 -0.048 0.000 0.899 177 P CB -0.476 31.199 31.700 -0.041 0.000 0.907 178 N N -0.727 117.951 118.700 -0.037 0.000 2.937 178 N HA -0.188 4.552 4.740 0.001 0.000 0.248 178 N C -0.106 175.387 175.510 -0.029 0.000 1.069 178 N CA 0.244 53.279 53.050 -0.027 0.000 0.822 178 N CB -0.591 37.882 38.487 -0.023 0.000 1.122 178 N HN 0.429 nan 8.380 nan 0.000 0.554 179 R N -0.070 120.406 120.500 -0.040 0.000 2.795 179 R HA 0.380 4.720 4.340 0.001 0.000 0.275 179 R C 0.321 176.609 176.300 -0.020 0.000 0.981 179 R CA -0.813 55.265 56.100 -0.036 0.000 0.917 179 R CB 1.231 31.493 30.300 -0.064 0.000 1.202 179 R HN -0.013 nan 8.270 nan 0.000 0.469 180 K N 0.159 120.568 120.400 0.015 0.000 2.308 180 K HA 0.114 4.435 4.320 0.001 0.000 0.197 180 K C -0.402 176.284 176.600 0.144 0.000 1.049 180 K CA 0.568 56.897 56.287 0.069 0.000 0.991 180 K CB 0.418 32.959 32.500 0.069 0.000 0.836 180 K HN 0.422 nan 8.250 nan 0.000 0.500 181 D N 0.454 120.905 120.400 0.085 0.000 2.350 181 D HA 0.296 4.936 4.640 0.001 0.000 0.238 181 D C -0.187 176.048 176.300 -0.107 0.000 0.989 181 D CA -0.628 53.448 54.000 0.127 0.000 0.921 181 D CB 1.608 42.485 40.800 0.128 0.000 1.297 181 D HN 0.010 nan 8.370 nan 0.000 0.490 182 I N -2.225 118.215 120.570 -0.217 0.000 2.783 182 I HA 0.496 4.666 4.170 0.001 0.000 0.312 182 I C -0.301 175.738 176.117 -0.130 0.000 0.988 182 I CA -0.780 60.323 61.300 -0.328 0.000 1.182 182 I CB 1.026 38.650 38.000 -0.626 0.000 1.368 182 I HN -0.059 nan 8.210 nan 0.000 0.511 183 D N 2.670 122.993 120.400 -0.129 0.000 2.372 183 D HA 0.105 4.745 4.640 0.001 0.000 0.243 183 D C 1.078 177.361 176.300 -0.027 0.000 1.121 183 D CA -0.064 53.901 54.000 -0.059 0.000 0.898 183 D CB 1.700 42.463 40.800 -0.062 0.000 1.202 183 D HN 0.634 nan 8.370 nan 0.000 0.428 184 T N 1.085 115.653 114.554 0.022 0.000 2.720 184 T HA -0.155 4.195 4.350 0.001 0.000 0.268 184 T C 1.078 175.808 174.700 0.050 0.000 1.037 184 T CA 1.053 63.198 62.100 0.075 0.000 1.144 184 T CB -0.067 68.848 68.868 0.078 0.000 0.864 184 T HN 0.359 nan 8.240 nan 0.000 0.444 185 D N 0.798 121.202 120.400 0.007 0.000 2.116 185 D HA -0.110 4.530 4.640 0.001 0.000 0.193 185 D C 2.127 178.416 176.300 -0.018 0.000 0.998 185 D CA 1.176 55.169 54.000 -0.013 0.000 0.836 185 D CB -0.285 40.500 40.800 -0.025 0.000 0.951 185 D HN 0.513 nan 8.370 nan 0.000 0.449 186 E N -0.193 119.989 120.200 -0.030 0.000 2.106 186 E HA -0.081 4.269 4.350 0.001 0.000 0.192 186 E C 2.134 178.745 176.600 0.018 0.000 0.984 186 E CA 0.964 57.355 56.400 -0.015 0.000 0.806 186 E CB -0.196 29.470 29.700 -0.057 0.000 0.750 186 E HN 0.263 nan 8.360 nan 0.000 0.458 187 G N 1.365 110.119 108.800 -0.076 0.000 2.446 187 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 187 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 187 G C 1.566 176.430 174.900 -0.061 0.000 1.168 187 G CA 0.972 45.946 45.100 -0.210 0.000 0.771 187 G HN 0.237 nan 8.290 nan 0.000 0.551 188 I N 0.417 121.085 120.570 0.164 0.000 2.226 188 I HA -0.229 3.941 4.170 0.001 0.000 0.245 188 I C 2.868 179.048 176.117 0.105 0.000 1.100 188 I CA 1.484 62.921 61.300 0.228 0.000 1.374 188 I CB -0.324 37.592 38.000 -0.140 0.000 1.057 188 I HN 0.304 nan 8.210 nan 0.000 0.413 189 Q N 0.693 120.510 119.800 0.029 0.000 2.077 189 Q HA -0.266 4.074 4.340 0.001 0.000 0.206 189 Q C 2.263 178.244 176.000 -0.032 0.000 0.989 189 Q CA 2.182 57.954 55.803 -0.051 0.000 0.853 189 Q CB -0.225 28.430 28.738 -0.138 0.000 0.907 189 Q HN 0.514 nan 8.270 nan 0.000 0.418 190 Y N -1.422 118.956 120.300 0.130 0.000 2.263 190 Y HA -0.199 4.351 4.550 0.001 0.000 0.292 190 Y C 2.066 178.268 175.900 0.504 0.000 1.130 190 Y CA 0.860 59.094 58.100 0.224 0.000 1.179 190 Y CB -0.210 38.421 38.460 0.286 0.000 0.998 190 Y HN 0.286 nan 8.280 nan 0.000 0.532 191 W N 0.895 122.633 121.300 0.731 0.000 2.342 191 W HA -0.176 4.484 4.660 0.001 0.000 0.297 191 W C 2.057 179.015 176.519 0.732 0.000 1.213 191 W CA 1.254 59.077 57.345 0.797 0.000 1.251 191 W CB -0.817 29.263 29.460 1.034 0.000 1.136 191 W HN 0.117 nan 8.180 nan 0.000 0.526 192 K N -0.199 120.662 120.400 0.769 0.000 2.209 192 K HA -0.141 4.179 4.320 0.001 0.000 0.204 192 K C 2.016 178.854 176.600 0.397 0.000 1.048 192 K CA 1.032 57.659 56.287 0.566 0.000 0.940 192 K CB -0.428 32.257 32.500 0.307 0.000 0.729 192 K HN 0.167 nan 8.250 nan 0.000 0.451 193 L N -0.887 120.499 121.223 0.271 0.000 2.084 193 L HA -0.060 4.280 4.340 0.001 0.000 0.202 193 L C 2.048 178.971 176.870 0.089 0.000 1.074 193 L CA 0.833 55.742 54.840 0.115 0.000 0.757 193 L CB -0.395 41.592 42.059 -0.120 0.000 0.918 193 L HN 0.032 nan 8.230 nan 0.000 0.444 194 F N -0.229 119.767 119.950 0.077 0.000 2.161 194 F HA -0.189 4.338 4.527 0.001 0.000 0.300 194 F C 1.702 177.474 175.800 -0.047 0.000 1.089 194 F CA 1.417 59.325 58.000 -0.154 0.000 1.282 194 F CB -0.353 38.499 39.000 -0.247 0.000 1.010 194 F HN -0.047 nan 8.300 nan 0.000 0.485 195 F N 0.227 120.509 119.950 0.554 0.000 2.660 195 F HA 0.199 4.726 4.527 0.001 0.000 0.297 195 F C 0.776 176.752 175.800 0.294 0.000 1.132 195 F CA -0.621 57.605 58.000 0.376 0.000 1.372 195 F CB -1.267 37.891 39.000 0.262 0.000 1.003 195 F HN -0.129 nan 8.300 nan 0.000 0.524 196 Q N 0.979 121.076 119.800 0.495 0.000 2.394 196 Q HA 0.052 4.393 4.340 0.001 0.000 0.248 196 Q C -1.309 174.861 176.000 0.283 0.000 0.992 196 Q CA -1.442 54.583 55.803 0.369 0.000 0.888 196 Q CB 0.428 29.395 28.738 0.381 0.000 1.257 196 Q HN 0.004 nan 8.270 nan 0.000 0.462 197 P HA -0.247 nan 4.420 nan 0.000 0.218 197 P C 0.541 177.856 177.300 0.025 0.000 1.146 197 P CA 1.373 64.521 63.100 0.080 0.000 0.813 197 P CB 0.071 31.800 31.700 0.048 0.000 0.778 198 E N -1.899 118.281 120.200 -0.034 0.000 2.418 198 E HA -0.140 4.211 4.350 0.001 0.000 0.197 198 E C -0.092 176.332 176.600 -0.293 0.000 1.026 198 E CA 0.433 56.741 56.400 -0.153 0.000 0.862 198 E CB -0.454 29.133 29.700 -0.188 0.000 0.799 198 E HN 0.252 nan 8.360 nan 0.000 0.518 199 Y N 0.248 120.554 120.300 0.009 0.000 2.432 199 Y HA 0.263 4.813 4.550 0.001 0.000 0.322 199 Y C -1.481 174.238 175.900 -0.302 0.000 1.246 199 Y CA -2.837 55.142 58.100 -0.202 0.000 1.268 199 Y CB 0.641 38.978 38.460 -0.206 0.000 1.276 199 Y HN -0.201 nan 8.280 nan 0.000 0.499 200 P HA -0.097 nan 4.420 nan 0.000 0.222 200 P C -0.397 176.787 177.300 -0.194 0.000 1.147 200 P CA 1.084 64.004 63.100 -0.300 0.000 0.790 200 P CB 0.182 31.653 31.700 -0.382 0.000 0.780 201 V N 1.679 121.484 119.914 -0.182 0.000 2.348 201 V HA 0.165 4.286 4.120 0.001 0.000 0.270 201 V C 0.682 176.817 176.094 0.070 0.000 1.037 201 V CA -0.461 61.855 62.300 0.026 0.000 0.872 201 V CB 0.575 32.536 31.823 0.230 0.000 1.002 201 V HN 0.007 nan 8.190 nan 0.000 0.464 202 R N 6.916 127.420 120.500 0.006 0.000 2.254 202 R HA 0.756 5.096 4.340 0.001 0.000 0.318 202 R C -0.251 176.009 176.300 -0.066 0.000 1.031 202 R CA -0.184 55.907 56.100 -0.015 0.000 0.905 202 R CB 1.116 31.398 30.300 -0.030 0.000 1.050 202 R HN 0.844 nan 8.270 nan 0.000 0.456 203 M N -0.746 118.795 119.600 -0.099 0.000 2.644 203 M HA 0.358 4.838 4.480 0.001 0.000 0.273 203 M C -1.011 175.177 176.300 -0.186 0.000 1.253 203 M CA -1.122 54.053 55.300 -0.209 0.000 0.852 203 M CB 2.272 34.618 32.600 -0.422 0.000 1.708 203 M HN 0.477 nan 8.290 nan 0.000 0.471 204 E N 1.523 121.595 120.200 -0.213 0.000 2.316 204 E HA 0.310 4.660 4.350 0.001 0.000 0.275 204 E C -2.202 174.289 176.600 -0.181 0.000 1.029 204 E CA -1.565 54.740 56.400 -0.158 0.000 0.871 204 E CB 1.048 30.669 29.700 -0.132 0.000 1.022 204 E HN 0.437 nan 8.360 nan 0.000 0.418 205 P HA -0.171 nan 4.420 nan 0.000 0.216 205 P C 0.441 177.685 177.300 -0.094 0.000 1.150 205 P CA 1.049 64.100 63.100 -0.082 0.000 0.837 205 P CB 0.184 31.875 31.700 -0.015 0.000 0.786 206 D N -1.073 119.281 120.400 -0.077 0.000 2.149 206 D HA -0.146 4.495 4.640 0.001 0.000 0.198 206 D C 1.791 178.047 176.300 -0.074 0.000 0.990 206 D CA 0.886 54.853 54.000 -0.054 0.000 0.839 206 D CB -0.709 40.063 40.800 -0.047 0.000 0.948 206 D HN 0.054 nan 8.370 nan 0.000 0.460 207 L N 0.348 121.484 121.223 -0.145 0.000 2.027 207 L HA -0.064 4.276 4.340 0.001 0.000 0.206 207 L C 2.079 178.805 176.870 -0.240 0.000 1.074 207 L CA 1.323 56.071 54.840 -0.155 0.000 0.745 207 L CB -0.858 41.029 42.059 -0.287 0.000 0.898 207 L HN 0.015 nan 8.230 nan 0.000 0.433 208 L N -0.026 120.915 121.223 -0.471 0.000 2.046 208 L HA -0.218 4.122 4.340 0.001 0.000 0.208 208 L C 2.553 179.059 176.870 -0.608 0.000 1.077 208 L CA 2.180 56.632 54.840 -0.647 0.000 0.747 208 L CB -0.801 40.932 42.059 -0.543 0.000 0.896 208 L HN 0.588 nan 8.230 nan 0.000 0.432 209 E N -0.616 119.426 120.200 -0.264 0.000 2.077 209 E HA -0.247 4.103 4.350 0.001 0.000 0.193 209 E C 2.051 178.681 176.600 0.049 0.000 0.989 209 E CA 1.158 57.532 56.400 -0.044 0.000 0.800 209 E CB -0.174 29.560 29.700 0.057 0.000 0.746 209 E HN 0.600 nan 8.360 nan 0.000 0.452 210 A N 1.852 124.728 122.820 0.092 0.000 1.933 210 A HA -0.185 4.136 4.320 0.001 0.000 0.218 210 A C 2.023 179.837 177.584 0.384 0.000 1.175 210 A CA 1.179 53.370 52.037 0.257 0.000 0.628 210 A CB -1.275 17.895 19.000 0.283 0.000 0.814 210 A HN 0.749 nan 8.150 nan 0.000 0.444 211 W N 0.168 121.442 121.300 -0.043 0.000 2.354 211 W HA -0.234 4.427 4.660 0.001 0.000 0.315 211 W C 1.495 178.016 176.519 0.003 0.000 1.206 211 W CA 1.851 58.947 57.345 -0.414 0.000 1.290 211 W CB -0.449 28.673 29.460 -0.564 0.000 1.152 211 W HN 0.366 nan 8.180 nan 0.000 0.489 212 F N 0.952 120.915 119.950 0.022 0.000 2.095 212 F HA -0.159 4.368 4.527 0.001 0.000 0.298 212 F C 2.745 178.524 175.800 -0.035 0.000 1.104 212 F CA 1.853 59.839 58.000 -0.023 0.000 1.232 212 F CB -1.754 37.330 39.000 0.140 0.000 0.987 212 F HN -0.079 nan 8.300 nan 0.000 0.475 213 R N -0.344 120.300 120.500 0.240 0.000 2.081 213 R HA -0.213 4.127 4.340 0.001 0.000 0.235 213 R C 2.374 178.748 176.300 0.123 0.000 1.131 213 R CA 1.535 57.735 56.100 0.167 0.000 0.960 213 R CB -0.737 29.668 30.300 0.175 0.000 0.856 213 R HN 0.259 nan 8.270 nan 0.000 0.436 214 F N 1.288 121.244 119.950 0.010 0.000 2.091 214 F HA -0.224 4.304 4.527 0.001 0.000 0.299 214 F C 1.701 177.415 175.800 -0.143 0.000 1.103 214 F CA 1.645 59.633 58.000 -0.020 0.000 1.228 214 F CB -0.413 38.635 39.000 0.080 0.000 0.984 214 F HN -0.009 nan 8.300 nan 0.000 0.477 215 L N 0.002 120.941 121.223 -0.474 0.000 2.046 215 L HA -0.212 4.128 4.340 0.001 0.000 0.208 215 L C 2.758 179.440 176.870 -0.314 0.000 1.077 215 L CA 1.589 56.104 54.840 -0.542 0.000 0.747 215 L CB -0.674 41.157 42.059 -0.379 0.000 0.896 215 L HN 0.108 nan 8.230 nan 0.000 0.432 216 R N -0.224 120.180 120.500 -0.160 0.000 2.066 216 R HA -0.138 4.202 4.340 0.001 0.000 0.232 216 R C 1.943 178.181 176.300 -0.104 0.000 1.131 216 R CA 1.512 57.559 56.100 -0.087 0.000 0.955 216 R CB -0.336 29.955 30.300 -0.015 0.000 0.851 216 R HN 0.298 nan 8.270 nan 0.000 0.432 217 D N 0.476 120.814 120.400 -0.103 0.000 2.178 217 D HA -0.103 4.537 4.640 0.001 0.000 0.202 217 D C 1.140 177.369 176.300 -0.119 0.000 0.974 217 D CA 1.063 55.019 54.000 -0.073 0.000 0.841 217 D CB 0.058 40.849 40.800 -0.016 0.000 0.953 217 D HN 0.137 nan 8.370 nan 0.000 0.478 218 E N -0.397 119.653 120.200 -0.251 0.000 2.444 218 E HA 0.224 4.575 4.350 0.001 0.000 0.191 218 E C 1.004 177.481 176.600 -0.204 0.000 1.041 218 E CA 0.034 56.279 56.400 -0.259 0.000 0.883 218 E CB 0.287 29.705 29.700 -0.470 0.000 1.024 218 E HN 0.201 nan 8.360 nan 0.000 0.470 219 G N 2.270 110.973 108.800 -0.163 0.000 2.249 219 G HA2 -0.329 3.631 3.960 0.001 0.000 0.273 219 G HA3 -0.329 3.631 3.960 0.001 0.000 0.273 219 G C 0.054 174.893 174.900 -0.103 0.000 1.036 219 G CA 0.316 45.354 45.100 -0.104 0.000 0.824 219 G HN 0.074 nan 8.290 nan 0.000 0.504 220 K N 0.963 121.267 120.400 -0.161 0.000 2.220 220 K HA 0.457 4.778 4.320 0.001 0.000 0.283 220 K C 1.704 178.277 176.600 -0.045 0.000 1.098 220 K CA 0.573 56.793 56.287 -0.113 0.000 0.928 220 K CB 0.523 32.901 32.500 -0.204 0.000 1.214 220 K HN 0.400 nan 8.250 nan 0.000 0.442 221 T N -2.019 112.529 114.554 -0.010 0.000 3.037 221 T HA 0.026 4.376 4.350 0.001 0.000 0.251 221 T C 0.813 175.530 174.700 0.028 0.000 1.079 221 T CA 0.146 62.248 62.100 0.004 0.000 1.067 221 T CB -0.009 68.857 68.868 -0.004 0.000 0.948 221 T HN 0.463 nan 8.240 nan 0.000 0.496 222 T N 0.069 114.655 114.554 0.054 0.000 2.901 222 T HA 0.738 5.089 4.350 0.001 0.000 0.293 222 T C -0.968 173.824 174.700 0.154 0.000 1.084 222 T CA -1.124 61.023 62.100 0.078 0.000 1.008 222 T CB 2.044 70.948 68.868 0.060 0.000 1.170 222 T HN 0.474 nan 8.240 nan 0.000 0.509 223 I N 1.035 121.729 120.570 0.207 0.000 2.498 223 I HA 0.671 4.841 4.170 0.001 0.000 0.290 223 I C -0.069 176.296 176.117 0.414 0.000 1.032 223 I CA -0.549 60.961 61.300 0.350 0.000 1.073 223 I CB 2.163 40.472 38.000 0.514 0.000 1.251 223 I HN 0.982 nan 8.210 nan 0.000 0.426 224 S N 5.183 121.090 115.700 0.346 0.000 2.645 224 S HA 0.318 4.788 4.470 0.001 0.000 0.266 224 S C 0.966 175.555 174.600 -0.019 0.000 1.258 224 S CA -0.366 57.983 58.200 0.248 0.000 0.990 224 S CB 1.552 64.849 63.200 0.162 0.000 0.967 224 S HN 0.911 nan 8.310 nan 0.000 0.556 225 K N 0.450 120.599 120.400 -0.419 0.000 2.063 225 K HA -0.218 4.102 4.320 0.001 0.000 0.208 225 K C 1.631 178.062 176.600 -0.282 0.000 1.048 225 K CA 2.062 57.794 56.287 -0.924 0.000 0.928 225 K CB -0.566 31.548 32.500 -0.643 0.000 0.713 225 K HN 0.816 nan 8.250 nan 0.000 0.442 226 D N -0.608 119.746 120.400 -0.076 0.000 2.092 226 D HA -0.145 4.495 4.640 0.001 0.000 0.193 226 D C 1.504 177.872 176.300 0.112 0.000 0.994 226 D CA 2.008 56.027 54.000 0.032 0.000 0.828 226 D CB -0.060 40.777 40.800 0.062 0.000 0.963 226 D HN 0.166 nan 8.370 nan 0.000 0.450 227 T N -0.199 114.466 114.554 0.184 0.000 2.684 227 T HA -0.190 4.161 4.350 0.001 0.000 0.267 227 T C 1.528 176.442 174.700 0.357 0.000 1.036 227 T CA 1.201 63.474 62.100 0.288 0.000 1.148 227 T CB -0.594 68.533 68.868 0.431 0.000 0.863 227 T HN 0.383 nan 8.240 nan 0.000 0.436 228 W N 2.486 123.908 121.300 0.203 0.000 2.332 228 W HA -0.172 4.488 4.660 0.001 0.000 0.321 228 W C 2.260 178.959 176.519 0.300 0.000 1.219 228 W CA 1.403 58.920 57.345 0.286 0.000 1.277 228 W CB -0.375 29.054 29.460 -0.051 0.000 1.161 228 W HN 0.216 nan 8.180 nan 0.000 0.476 229 R N -0.753 119.908 120.500 0.268 0.000 2.075 229 R HA -0.169 4.171 4.340 0.001 0.000 0.232 229 R C 2.265 178.631 176.300 0.110 0.000 1.126 229 R CA 1.664 57.893 56.100 0.215 0.000 0.963 229 R CB -0.565 29.818 30.300 0.138 0.000 0.858 229 R HN 0.151 nan 8.270 nan 0.000 0.435 230 M N 0.233 119.887 119.600 0.090 0.000 2.319 230 M HA -0.069 4.411 4.480 0.001 0.000 0.265 230 M C 2.147 178.453 176.300 0.010 0.000 1.068 230 M CA 0.928 56.281 55.300 0.088 0.000 1.118 230 M CB -0.682 31.999 32.600 0.134 0.000 1.395 230 M HN 0.127 nan 8.290 nan 0.000 0.435 231 L N 0.666 121.793 121.223 -0.160 0.000 2.083 231 L HA -0.169 4.171 4.340 0.001 0.000 0.209 231 L C 2.225 178.786 176.870 -0.515 0.000 1.083 231 L CA 1.301 55.802 54.840 -0.566 0.000 0.752 231 L CB -0.820 40.734 42.059 -0.841 0.000 0.899 231 L HN 0.198 nan 8.230 nan 0.000 0.433 232 L N -1.124 119.932 121.223 -0.279 0.000 2.017 232 L HA -0.188 4.153 4.340 0.001 0.000 0.208 232 L C 2.301 179.120 176.870 -0.085 0.000 1.073 232 L CA 1.890 56.589 54.840 -0.235 0.000 0.745 232 L CB -0.785 40.936 42.059 -0.563 0.000 0.894 232 L HN 0.364 nan 8.230 nan 0.000 0.432 233 L N -1.327 119.891 121.223 -0.008 0.000 2.046 233 L HA -0.194 4.146 4.340 0.001 0.000 0.208 233 L C 2.313 179.292 176.870 0.182 0.000 1.077 233 L CA 1.836 56.738 54.840 0.104 0.000 0.747 233 L CB -0.930 41.228 42.059 0.165 0.000 0.896 233 L HN 0.367 nan 8.230 nan 0.000 0.432 234 F N -0.558 119.398 119.950 0.010 0.000 2.095 234 F HA -0.254 4.274 4.527 0.001 0.000 0.298 234 F C 2.023 177.757 175.800 -0.110 0.000 1.104 234 F CA 1.634 59.542 58.000 -0.154 0.000 1.232 234 F CB -0.512 38.202 39.000 -0.478 0.000 0.987 234 F HN 0.091 nan 8.300 nan 0.000 0.475 235 F N 0.948 120.677 119.950 -0.368 0.000 2.186 235 F HA -0.068 4.459 4.527 0.001 0.000 0.299 235 F C 2.472 178.052 175.800 -0.366 0.000 1.090 235 F CA 1.389 59.074 58.000 -0.524 0.000 1.307 235 F CB -1.368 37.234 39.000 -0.663 0.000 1.019 235 F HN 0.006 nan 8.300 nan 0.000 0.489 236 K N 0.213 120.586 120.400 -0.045 0.000 2.026 236 K HA -0.223 4.097 4.320 0.001 0.000 0.208 236 K C 2.383 178.886 176.600 -0.161 0.000 1.048 236 K CA 1.346 57.593 56.287 -0.067 0.000 0.929 236 K CB -0.009 32.479 32.500 -0.020 0.000 0.713 236 K HN -0.100 nan 8.250 nan 0.000 0.439 237 R N -0.298 120.060 120.500 -0.237 0.000 2.075 237 R HA -0.072 4.269 4.340 0.001 0.000 0.232 237 R C -0.066 175.787 176.300 -0.744 0.000 1.126 237 R CA 1.503 57.310 56.100 -0.488 0.000 0.963 237 R CB -0.030 29.951 30.300 -0.532 0.000 0.858 237 R HN 0.225 nan 8.270 nan 0.000 0.435 238 Y N 0.092 120.193 120.300 -0.331 0.000 2.787 238 Y HA 0.362 4.913 4.550 0.001 0.000 0.352 238 Y C -1.868 173.801 175.900 -0.385 0.000 1.027 238 Y CA -2.732 55.139 58.100 -0.383 0.000 1.219 238 Y CB 1.889 40.011 38.460 -0.564 0.000 1.110 238 Y HN 0.124 nan 8.280 nan 0.000 0.614 239 P HA 0.003 nan 4.420 nan 0.000 0.245 239 P C 0.177 177.353 177.300 -0.205 0.000 1.212 239 P CA 0.648 63.625 63.100 -0.205 0.000 0.774 239 P CB 0.457 32.062 31.700 -0.158 0.000 0.999 240 T N -4.315 110.148 114.554 -0.152 0.000 2.903 240 T HA 0.454 4.805 4.350 0.001 0.000 0.299 240 T C 1.085 175.708 174.700 -0.128 0.000 1.093 240 T CA -0.762 61.257 62.100 -0.134 0.000 1.002 240 T CB 1.044 69.856 68.868 -0.093 0.000 1.127 240 T HN -0.256 nan 8.240 nan 0.000 0.488 241 I N 0.711 121.207 120.570 -0.124 0.000 2.151 241 I HA -0.205 3.965 4.170 0.001 0.000 0.243 241 I C 2.857 178.901 176.117 -0.122 0.000 1.080 241 I CA 1.564 62.784 61.300 -0.134 0.000 1.339 241 I CB -0.292 37.635 38.000 -0.122 0.000 1.039 241 I HN 0.695 nan 8.210 nan 0.000 0.409 242 Q N 1.419 121.165 119.800 -0.090 0.000 2.096 242 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 242 Q C 2.040 178.009 176.000 -0.052 0.000 0.982 242 Q CA 1.790 57.552 55.803 -0.069 0.000 0.850 242 Q CB -0.115 28.592 28.738 -0.052 0.000 0.901 242 Q HN 0.344 nan 8.270 nan 0.000 0.422 243 K N -0.465 119.910 120.400 -0.041 0.000 2.097 243 K HA -0.075 4.246 4.320 0.001 0.000 0.205 243 K C 2.074 178.653 176.600 -0.035 0.000 1.050 243 K CA 1.327 57.621 56.287 0.012 0.000 0.938 243 K CB -0.154 32.383 32.500 0.060 0.000 0.718 243 K HN 0.268 nan 8.250 nan 0.000 0.442 244 I N 1.062 121.545 120.570 -0.145 0.000 2.142 244 I HA -0.301 3.869 4.170 0.001 0.000 0.240 244 I C 2.100 178.161 176.117 -0.094 0.000 1.078 244 I CA 0.862 61.980 61.300 -0.302 0.000 1.343 244 I CB -0.307 37.522 38.000 -0.285 0.000 1.046 244 I HN 0.082 nan 8.210 nan 0.000 0.405 245 I N 0.594 121.124 120.570 -0.067 0.000 2.113 245 I HA -0.327 3.843 4.170 0.001 0.000 0.242 245 I C 2.684 178.831 176.117 0.051 0.000 1.064 245 I CA 1.768 63.057 61.300 -0.017 0.000 1.320 245 I CB -1.368 36.580 38.000 -0.087 0.000 1.028 245 I HN 0.183 nan 8.210 nan 0.000 0.406 246 S N -0.022 115.683 115.700 0.009 0.000 2.371 246 S HA -0.104 4.367 4.470 0.001 0.000 0.224 246 S C 1.415 176.036 174.600 0.035 0.000 1.029 246 S CA 1.248 59.461 58.200 0.022 0.000 0.978 246 S CB 0.042 63.249 63.200 0.012 0.000 0.833 246 S HN 0.454 nan 8.310 nan 0.000 0.466 247 D N -1.149 119.260 120.400 0.014 0.000 2.454 247 D HA 0.172 4.812 4.640 0.001 0.000 0.219 247 D C 0.089 176.344 176.300 -0.075 0.000 1.081 247 D CA -0.126 53.893 54.000 0.031 0.000 0.867 247 D CB -0.067 40.833 40.800 0.167 0.000 1.054 247 D HN 0.334 nan 8.370 nan 0.000 0.500 248 Y N 2.196 122.211 120.300 -0.476 0.000 2.597 248 Y HA 0.130 4.680 4.550 0.001 0.000 0.336 248 Y C -0.020 175.574 175.900 -0.511 0.000 1.216 248 Y CA 0.156 57.825 58.100 -0.717 0.000 1.463 248 Y CB 0.547 38.402 38.460 -1.008 0.000 1.303 248 Y HN -0.279 nan 8.280 nan 0.000 0.576 249 D N 5.259 125.156 120.400 -0.839 0.000 2.440 249 D HA 0.139 4.779 4.640 0.001 0.000 0.239 249 D C 0.213 176.106 176.300 -0.679 0.000 1.084 249 D CA -0.266 53.414 54.000 -0.533 0.000 0.843 249 D CB 1.040 41.710 40.800 -0.217 0.000 1.097 249 D HN 0.812 nan 8.370 nan 0.000 0.531 250 E N 1.029 120.958 120.200 -0.452 0.000 2.409 250 E HA -0.107 4.243 4.350 0.001 0.000 0.198 250 E C 1.327 177.892 176.600 -0.059 0.000 1.024 250 E CA 0.852 57.143 56.400 -0.181 0.000 0.861 250 E CB 0.356 30.077 29.700 0.036 0.000 0.788 250 E HN 0.559 nan 8.360 nan 0.000 0.521 251 T N -2.941 111.569 114.554 -0.073 0.000 3.129 251 T HA 0.215 4.565 4.350 0.001 0.000 0.251 251 T C 1.510 176.189 174.700 -0.036 0.000 1.117 251 T CA 0.358 62.444 62.100 -0.025 0.000 1.034 251 T CB 0.454 69.311 68.868 -0.018 0.000 0.968 251 T HN 0.060 nan 8.240 nan 0.000 0.526 252 A N 0.750 123.535 122.820 -0.059 0.000 2.276 252 A HA 0.722 5.042 4.320 0.001 0.000 0.212 252 A C 1.724 179.212 177.584 -0.159 0.000 1.230 252 A CA 0.480 52.464 52.037 -0.088 0.000 0.844 252 A CB -1.280 17.686 19.000 -0.057 0.000 0.860 252 A HN 1.577 nan 8.150 nan 0.000 0.486 253 A N -2.816 119.974 122.820 -0.050 0.000 2.905 253 A HA -0.210 4.110 4.320 0.001 0.000 0.260 253 A C 0.169 177.729 177.584 -0.041 0.000 1.398 253 A CA 1.024 53.038 52.037 -0.040 0.000 0.840 253 A CB -2.734 16.215 19.000 -0.085 0.000 1.059 253 A HN 0.689 nan 8.150 nan 0.000 0.647 254 W N -0.501 120.794 121.300 -0.008 0.000 2.079 254 W HA 0.471 5.131 4.660 0.001 0.000 0.354 254 W C -1.532 175.025 176.519 0.064 0.000 1.302 254 W CA -1.149 56.219 57.345 0.037 0.000 1.281 254 W CB -0.254 29.263 29.460 0.095 0.000 1.165 254 W HN 0.188 nan 8.180 nan 0.000 0.603 255 P HA -0.154 nan 4.420 nan 0.000 0.265 255 P C 0.556 178.023 177.300 0.279 0.000 1.187 255 P CA 0.241 63.497 63.100 0.259 0.000 0.766 255 P CB 0.253 32.080 31.700 0.212 0.000 0.820 256 F N 3.374 123.420 119.950 0.158 0.000 2.120 256 F HA -0.227 4.301 4.527 0.001 0.000 0.300 256 F C 2.055 177.961 175.800 0.177 0.000 1.095 256 F CA 1.431 59.526 58.000 0.158 0.000 1.249 256 F CB -0.452 38.629 39.000 0.135 0.000 0.995 256 F HN 0.281 nan 8.300 nan 0.000 0.480 257 I N -0.122 120.645 120.570 0.329 0.000 2.335 257 I HA -0.335 3.835 4.170 0.001 0.000 0.251 257 I C 2.072 178.277 176.117 0.148 0.000 1.129 257 I CA 1.546 63.035 61.300 0.316 0.000 1.402 257 I CB -0.221 38.029 38.000 0.416 0.000 1.069 257 I HN 0.200 nan 8.210 nan 0.000 0.424 258 I N 0.260 120.826 120.570 -0.007 0.000 2.406 258 I HA -0.227 3.944 4.170 0.001 0.000 0.249 258 I C 1.896 177.812 176.117 -0.335 0.000 1.122 258 I CA 0.811 61.923 61.300 -0.313 0.000 1.431 258 I CB -0.608 37.022 38.000 -0.617 0.000 1.087 258 I HN 0.195 nan 8.210 nan 0.000 0.424 259 D N 1.107 121.423 120.400 -0.140 0.000 2.123 259 D HA -0.186 4.454 4.640 0.001 0.000 0.196 259 D C 2.112 178.309 176.300 -0.171 0.000 0.992 259 D CA 1.171 55.116 54.000 -0.092 0.000 0.833 259 D CB -0.204 40.491 40.800 -0.175 0.000 0.954 259 D HN 0.301 nan 8.370 nan 0.000 0.455 260 E N -0.168 119.879 120.200 -0.254 0.000 2.072 260 E HA -0.141 4.210 4.350 0.001 0.000 0.191 260 E C 2.026 178.505 176.600 -0.202 0.000 0.985 260 E CA 0.296 56.630 56.400 -0.110 0.000 0.801 260 E CB -0.390 29.405 29.700 0.158 0.000 0.750 260 E HN 0.299 nan 8.360 nan 0.000 0.452 261 F N 1.282 120.787 119.950 -0.743 0.000 2.102 261 F HA -0.254 4.273 4.527 0.001 0.000 0.298 261 F C 2.361 177.839 175.800 -0.538 0.000 1.105 261 F CA 1.209 58.540 58.000 -1.116 0.000 1.239 261 F CB -0.840 37.576 39.000 -0.973 0.000 0.991 261 F HN 0.020 nan 8.300 nan 0.000 0.474 262 Y N 1.565 121.424 120.300 -0.736 0.000 2.081 262 Y HA -0.281 4.269 4.550 0.001 0.000 0.280 262 Y C 2.300 177.928 175.900 -0.453 0.000 1.163 262 Y CA 2.498 60.169 58.100 -0.715 0.000 1.135 262 Y CB -0.898 37.103 38.460 -0.764 0.000 0.970 262 Y HN 0.294 nan 8.280 nan 0.000 0.498 263 E N -1.002 118.941 120.200 -0.429 0.000 2.110 263 E HA -0.243 4.108 4.350 0.001 0.000 0.193 263 E C 2.466 178.878 176.600 -0.313 0.000 0.988 263 E CA 1.141 57.298 56.400 -0.404 0.000 0.804 263 E CB -0.583 29.012 29.700 -0.174 0.000 0.745 263 E HN 0.586 nan 8.360 nan 0.000 0.458 264 C N 0.918 120.068 119.300 -0.250 0.000 2.432 264 C HA -0.126 4.334 4.460 0.001 0.000 0.277 264 C C 2.554 177.398 174.990 -0.244 0.000 1.249 264 C CA 0.661 59.595 59.018 -0.140 0.000 1.725 264 C CB -1.008 26.752 27.740 0.034 0.000 2.028 264 C HN 0.374 nan 8.230 nan 0.000 0.477 265 L N 0.310 121.264 121.223 -0.449 0.000 2.083 265 L HA -0.207 4.134 4.340 0.001 0.000 0.209 265 L C 2.910 179.575 176.870 -0.342 0.000 1.083 265 L CA 1.780 56.363 54.840 -0.428 0.000 0.752 265 L CB -0.867 40.832 42.059 -0.600 0.000 0.899 265 L HN 0.489 nan 8.230 nan 0.000 0.433 266 Q N -0.136 119.406 119.800 -0.430 0.000 2.096 266 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 266 Q C 1.668 177.532 176.000 -0.226 0.000 0.982 266 Q CA 1.690 57.274 55.803 -0.365 0.000 0.850 266 Q CB -0.121 28.327 28.738 -0.484 0.000 0.901 266 Q HN 0.499 nan 8.270 nan 0.000 0.422 267 D N 0.107 120.391 120.400 -0.194 0.000 2.312 267 D HA -0.099 4.542 4.640 0.001 0.000 0.211 267 D C 1.289 177.536 176.300 -0.089 0.000 0.964 267 D CA 0.887 54.817 54.000 -0.117 0.000 0.877 267 D CB 0.038 40.787 40.800 -0.084 0.000 0.924 267 D HN 0.312 nan 8.370 nan 0.000 0.515 268 Q N -0.229 119.509 119.800 -0.103 0.000 2.425 268 Q HA 0.032 4.373 4.340 0.001 0.000 0.204 268 Q C 0.703 176.658 176.000 -0.075 0.000 0.933 268 Q CA 0.184 55.943 55.803 -0.073 0.000 0.939 268 Q CB 0.477 29.173 28.738 -0.070 0.000 1.044 268 Q HN 0.209 nan 8.270 nan 0.000 0.513 269 Q N 0.000 119.743 119.800 -0.096 0.000 2.315 269 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 269 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 269 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 269 Q HN 0.000 nan 8.270 nan 0.000 0.481