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 2p76_1_E DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 44 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 44 Q CB 0.000 28.678 28.738 -0.099 0.000 1.108 45 W N 1.114 122.330 121.300 -0.139 0.000 2.353 45 W HA 0.562 5.223 4.660 0.002 0.000 0.377 45 W C 0.590 176.985 176.519 -0.207 0.000 1.375 45 W CA -0.636 56.613 57.345 -0.160 0.000 1.503 45 W CB 0.378 29.796 29.460 -0.070 0.000 1.345 45 W HN 0.143 nan 8.180 nan 0.000 0.683 46 H N 0.431 119.620 119.070 0.198 0.000 2.467 46 H HA 0.363 4.919 4.556 0.001 0.000 0.331 46 H C 0.006 175.382 175.328 0.081 0.000 1.120 46 H CA 0.214 56.316 56.048 0.090 0.000 1.270 46 H CB 1.264 31.040 29.762 0.022 0.000 1.466 46 H HN 0.119 nan 8.280 nan 0.000 0.504 47 T N 0.421 115.100 114.554 0.208 0.000 2.908 47 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 47 T C 0.275 175.049 174.700 0.123 0.000 1.034 47 T CA -1.266 60.912 62.100 0.129 0.000 1.010 47 T CB 1.336 70.252 68.868 0.079 0.000 1.068 47 T HN 0.403 nan 8.240 nan 0.000 0.481 48 N N 1.312 120.090 118.700 0.129 0.000 2.167 48 N HA -0.050 4.690 4.740 -0.000 0.000 0.258 48 N C 1.226 176.808 175.510 0.120 0.000 1.241 48 N CA 0.102 53.251 53.050 0.165 0.000 0.829 48 N CB 0.468 39.074 38.487 0.198 0.000 1.072 48 N HN 0.584 nan 8.380 nan 0.000 0.466 49 L N 0.941 122.240 121.223 0.126 0.000 2.376 49 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 49 L C 2.202 179.110 176.870 0.064 0.000 1.133 49 L CA 0.965 55.859 54.840 0.090 0.000 0.816 49 L CB -0.700 41.414 42.059 0.092 0.000 0.933 49 L HN 0.652 nan 8.230 nan 0.000 0.449 50 T N -3.754 110.838 114.554 0.062 0.000 3.113 50 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 50 T C 1.147 175.842 174.700 -0.009 0.000 1.143 50 T CA 0.756 62.843 62.100 -0.022 0.000 1.090 50 T CB -0.256 68.568 68.868 -0.073 0.000 0.922 50 T HN 0.403 nan 8.240 nan 0.000 0.521 51 N N 0.697 119.412 118.700 0.026 0.000 2.901 51 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 51 N C -0.957 174.562 175.510 0.014 0.000 1.044 51 N CA 0.877 53.940 53.050 0.021 0.000 0.847 51 N CB -1.684 36.810 38.487 0.012 0.000 1.127 51 N HN 0.788 nan 8.380 nan 0.000 0.562 52 E N -0.315 119.897 120.200 0.020 0.000 2.266 52 E HA 0.265 4.615 4.350 -0.000 0.000 0.277 52 E C 0.981 177.578 176.600 -0.004 0.000 1.018 52 E CA -0.747 55.664 56.400 0.019 0.000 0.840 52 E CB 1.205 30.927 29.700 0.037 0.000 1.082 52 E HN 0.207 nan 8.360 nan 0.000 0.395 53 R N 1.983 122.452 120.500 -0.050 0.000 2.073 53 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 53 R C -0.362 175.690 176.300 -0.413 0.000 1.120 53 R CA 1.423 57.385 56.100 -0.229 0.000 0.967 53 R CB 0.187 30.333 30.300 -0.257 0.000 0.862 53 R HN 0.424 nan 8.270 nan 0.000 0.436 54 F N -0.231 119.760 119.950 0.068 0.000 2.499 54 F HA 0.345 4.872 4.527 0.000 0.000 0.333 54 F C -0.146 175.713 175.800 0.098 0.000 1.138 54 F CA -0.790 57.267 58.000 0.095 0.000 0.945 54 F CB 1.870 40.885 39.000 0.025 0.000 1.181 54 F HN -0.236 nan 8.300 nan 0.000 0.435 55 T N 1.982 116.694 114.554 0.264 0.000 2.875 55 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 55 T C -0.154 174.639 174.700 0.155 0.000 0.995 55 T CA -0.193 61.999 62.100 0.154 0.000 1.060 55 T CB 0.540 69.474 68.868 0.110 0.000 0.967 55 T HN 0.548 nan 8.240 nan 0.000 0.476 56 T N 6.316 120.954 114.554 0.140 0.000 2.853 56 T HA 0.417 4.767 4.350 -0.000 0.000 0.317 56 T C 0.146 174.832 174.700 -0.023 0.000 1.059 56 T CA -0.343 61.828 62.100 0.118 0.000 0.954 56 T CB -0.302 68.686 68.868 0.200 0.000 0.994 56 T HN 0.514 nan 8.240 nan 0.000 0.479 57 I N 2.889 123.321 120.570 -0.230 0.000 2.301 57 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 57 I C 0.920 176.944 176.117 -0.156 0.000 1.046 57 I CA -0.760 60.359 61.300 -0.301 0.000 1.282 57 I CB 0.791 38.212 38.000 -0.964 0.000 1.409 57 I HN 0.565 nan 8.210 nan 0.000 0.484 58 A N 6.505 129.308 122.820 -0.027 0.000 2.785 58 A HA 0.007 4.327 4.320 -0.000 0.000 0.294 58 A C 0.566 178.192 177.584 0.070 0.000 1.597 58 A CA -0.154 51.889 52.037 0.010 0.000 1.283 58 A CB -0.850 18.164 19.000 0.024 0.000 1.088 58 A HN 0.798 nan 8.150 nan 0.000 0.568 59 H N 2.887 121.938 119.070 -0.032 0.000 3.257 59 H HA -0.040 4.516 4.556 0.000 0.000 0.256 59 H C 0.377 175.654 175.328 -0.085 0.000 0.885 59 H CA 0.699 56.758 56.048 0.018 0.000 1.406 59 H CB -0.084 29.677 29.762 -0.002 0.000 1.506 59 H HN 0.850 nan 8.280 nan 0.000 0.527 60 R N 2.138 122.511 120.500 -0.212 0.000 3.770 60 R HA -0.243 4.097 4.340 -0.000 0.000 0.305 60 R C 0.895 177.002 176.300 -0.322 0.000 1.184 60 R CA 0.465 56.264 56.100 -0.503 0.000 0.823 60 R CB -2.013 27.690 30.300 -0.994 0.000 1.285 60 R HN 1.078 nan 8.270 nan 0.000 0.499 61 G N -0.628 108.157 108.800 -0.024 0.000 2.508 61 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 61 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 61 G C 0.000 174.814 174.900 -0.143 0.000 1.287 61 G CA 0.079 45.176 45.100 -0.004 0.000 0.916 61 G HN 0.835 nan 8.290 nan 0.000 0.574 62 A N 0.059 122.776 122.820 -0.172 0.000 3.033 62 A HA 0.630 4.950 4.320 -0.000 0.000 0.250 62 A C 1.967 179.312 177.584 -0.399 0.000 1.633 62 A CA 1.682 53.604 52.037 -0.192 0.000 1.290 62 A CB -0.679 18.300 19.000 -0.035 0.000 1.048 62 A HN 2.049 nan 8.150 nan 0.000 0.648 63 S N 0.899 116.330 115.700 -0.449 0.000 2.393 63 S HA -0.222 4.248 4.470 -0.000 0.000 0.234 63 S C 2.025 176.252 174.600 -0.623 0.000 1.064 63 S CA 2.410 60.305 58.200 -0.508 0.000 1.088 63 S CB -0.333 62.614 63.200 -0.423 0.000 0.939 63 S HN 0.865 nan 8.310 nan 0.000 0.448 64 G N -1.829 106.393 108.800 -0.964 0.000 2.534 64 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.217 64 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.217 64 G C 0.821 175.157 174.900 -0.940 0.000 1.128 64 G CA 0.742 45.113 45.100 -1.216 0.000 0.784 64 G HN 0.644 nan 8.290 nan 0.000 0.542 65 Y N -0.364 119.650 120.300 -0.477 0.000 2.483 65 Y HA 0.622 5.172 4.550 -0.000 0.000 0.258 65 Y C 1.176 176.897 175.900 -0.298 0.000 1.083 65 Y CA -0.630 57.262 58.100 -0.348 0.000 1.283 65 Y CB 0.339 38.660 38.460 -0.232 0.000 1.178 65 Y HN 0.254 nan 8.280 nan 0.000 0.515 66 A N 0.640 123.024 122.820 -0.727 0.000 2.527 66 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 66 A C -2.843 173.670 177.584 -1.785 0.000 1.117 66 A CA -2.031 49.174 52.037 -1.387 0.000 0.723 66 A CB 0.903 19.425 19.000 -0.797 0.000 1.313 66 A HN -0.177 nan 8.150 nan 0.000 0.411 67 P HA 0.089 nan 4.420 nan 0.000 0.261 67 P C -0.177 176.859 177.300 -0.440 0.000 1.203 67 P CA 0.342 62.909 63.100 -0.889 0.000 0.767 67 P CB -0.101 31.270 31.700 -0.549 0.000 0.785 68 E N 3.994 124.068 120.200 -0.208 0.000 2.565 68 E HA -0.191 4.159 4.350 -0.000 0.000 0.268 68 E C -0.173 176.241 176.600 -0.309 0.000 1.000 68 E CA -0.083 56.115 56.400 -0.336 0.000 0.964 68 E CB -0.499 29.041 29.700 -0.266 0.000 0.955 68 E HN 0.463 nan 8.360 nan 0.000 0.459 69 H N -0.152 118.695 119.070 -0.373 0.000 2.604 69 H HA -0.158 4.398 4.556 -0.000 0.000 0.321 69 H C -0.464 174.624 175.328 -0.401 0.000 1.132 69 H CA 1.389 57.198 56.048 -0.398 0.000 1.129 69 H CB -2.191 27.535 29.762 -0.060 0.000 1.526 69 H HN 0.789 nan 8.280 nan 0.000 0.415 70 T N -4.146 110.085 114.554 -0.539 0.000 2.883 70 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 70 T C 0.998 175.619 174.700 -0.130 0.000 1.158 70 T CA -0.960 60.977 62.100 -0.271 0.000 1.007 70 T CB 1.214 69.948 68.868 -0.222 0.000 1.186 70 T HN -0.141 nan 8.240 nan 0.000 0.499 71 F N 1.043 121.014 119.950 0.035 0.000 2.154 71 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 71 F C 2.582 178.446 175.800 0.106 0.000 1.087 71 F CA 1.249 59.373 58.000 0.208 0.000 1.274 71 F CB -1.366 37.738 39.000 0.174 0.000 1.009 71 F HN 0.606 nan 8.300 nan 0.000 0.485 72 Q N 0.096 119.992 119.800 0.160 0.000 2.002 72 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 72 Q C 2.560 178.522 176.000 -0.063 0.000 0.988 72 Q CA 2.235 58.061 55.803 0.038 0.000 0.843 72 Q CB -0.976 27.698 28.738 -0.106 0.000 0.908 72 Q HN 0.343 nan 8.270 nan 0.000 0.420 73 A N -0.479 122.183 122.820 -0.264 0.000 1.940 73 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 73 A C 1.761 179.251 177.584 -0.156 0.000 1.176 73 A CA 1.583 53.422 52.037 -0.330 0.000 0.631 73 A CB -0.810 17.865 19.000 -0.541 0.000 0.814 73 A HN 0.426 nan 8.150 nan 0.000 0.446 74 Y N 0.376 120.679 120.300 0.005 0.000 2.220 74 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 74 Y C 2.249 178.103 175.900 -0.076 0.000 1.129 74 Y CA 0.641 58.691 58.100 -0.083 0.000 1.161 74 Y CB -0.721 37.693 38.460 -0.075 0.000 0.997 74 Y HN 0.293 nan 8.280 nan 0.000 0.522 75 D N 0.218 120.778 120.400 0.267 0.000 2.104 75 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 75 D C 2.121 178.505 176.300 0.141 0.000 0.994 75 D CA 1.441 55.594 54.000 0.255 0.000 0.830 75 D CB -0.182 40.762 40.800 0.241 0.000 0.959 75 D HN 0.254 nan 8.370 nan 0.000 0.452 76 K N 0.653 121.110 120.400 0.094 0.000 2.002 76 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 76 K C 2.185 178.818 176.600 0.054 0.000 1.048 76 K CA 1.901 58.226 56.287 0.063 0.000 0.930 76 K CB -0.044 32.486 32.500 0.050 0.000 0.714 76 K HN 0.116 nan 8.250 nan 0.000 0.438 77 S N -0.793 114.937 115.700 0.051 0.000 2.402 77 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 77 S C 1.989 176.618 174.600 0.047 0.000 1.021 77 S CA 1.306 59.533 58.200 0.046 0.000 0.974 77 S CB -0.451 62.769 63.200 0.033 0.000 0.800 77 S HN 0.500 nan 8.310 nan 0.000 0.484 78 H N 1.748 120.772 119.070 -0.077 0.000 2.344 78 H HA 0.284 4.840 4.556 -0.000 0.000 0.307 78 H C 1.859 177.159 175.328 -0.046 0.000 1.057 78 H CA 1.777 57.756 56.048 -0.116 0.000 1.373 78 H CB -0.510 29.095 29.762 -0.263 0.000 1.421 78 H HN 0.516 nan 8.280 nan 0.000 0.532 79 N N -0.467 118.182 118.700 -0.085 0.000 2.197 79 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 79 N C 1.704 177.169 175.510 -0.074 0.000 1.030 79 N CA 0.794 53.781 53.050 -0.104 0.000 0.851 79 N CB 0.248 38.750 38.487 0.025 0.000 1.003 79 N HN 0.382 nan 8.380 nan 0.000 0.430 80 E N 1.245 121.431 120.200 -0.023 0.000 2.004 80 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 80 E C 1.770 178.356 176.600 -0.024 0.000 0.985 80 E CA 0.597 56.986 56.400 -0.018 0.000 0.832 80 E CB 0.044 29.745 29.700 0.002 0.000 0.787 80 E HN 0.176 nan 8.360 nan 0.000 0.466 81 L N 0.614 121.835 121.223 -0.003 0.000 2.362 81 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 81 L C 0.366 177.229 176.870 -0.011 0.000 1.134 81 L CA 0.568 55.415 54.840 0.011 0.000 0.807 81 L CB -0.541 41.554 42.059 0.060 0.000 0.927 81 L HN 0.208 nan 8.230 nan 0.000 0.447 82 K N 0.131 120.501 120.400 -0.050 0.000 3.419 82 K HA -0.170 4.150 4.320 -0.000 0.000 0.272 82 K C 0.175 176.747 176.600 -0.048 0.000 0.973 82 K CA 0.305 56.539 56.287 -0.089 0.000 0.749 82 K CB -1.539 30.907 32.500 -0.090 0.000 1.403 82 K HN 0.387 nan 8.250 nan 0.000 0.456 83 A N 0.473 123.283 122.820 -0.017 0.000 2.286 83 A HA 0.438 4.758 4.320 -0.000 0.000 0.286 83 A C 1.429 178.997 177.584 -0.026 0.000 1.097 83 A CA -0.089 51.951 52.037 0.004 0.000 0.821 83 A CB 0.743 19.759 19.000 0.026 0.000 1.076 83 A HN 0.326 nan 8.150 nan 0.000 0.490 84 S N -0.651 115.025 115.700 -0.041 0.000 2.356 84 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 84 S C -0.032 174.362 174.600 -0.343 0.000 1.032 84 S CA 1.488 59.586 58.200 -0.170 0.000 1.005 84 S CB -0.384 62.753 63.200 -0.106 0.000 0.867 84 S HN 0.619 nan 8.310 nan 0.000 0.449 85 Y N -0.690 119.569 120.300 -0.068 0.000 2.536 85 Y HA 0.564 5.114 4.550 -0.000 0.000 0.347 85 Y C -0.301 175.536 175.900 -0.105 0.000 1.000 85 Y CA -1.069 56.985 58.100 -0.076 0.000 1.051 85 Y CB 1.105 39.581 38.460 0.027 0.000 1.259 85 Y HN -0.056 nan 8.280 nan 0.000 0.468 86 I N 2.426 123.004 120.570 0.014 0.000 2.306 86 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 86 I C -0.192 175.989 176.117 0.106 0.000 1.036 86 I CA -0.519 60.724 61.300 -0.094 0.000 1.221 86 I CB 0.804 38.532 38.000 -0.454 0.000 1.385 86 I HN 0.489 nan 8.210 nan 0.000 0.472 87 E N 7.936 128.253 120.200 0.195 0.000 2.194 87 E HA 0.413 4.763 4.350 -0.000 0.000 0.284 87 E C -0.978 175.850 176.600 0.381 0.000 1.035 87 E CA -0.328 56.249 56.400 0.296 0.000 0.836 87 E CB 1.112 30.985 29.700 0.288 0.000 1.070 87 E HN 0.504 nan 8.360 nan 0.000 0.401 88 I N 3.448 124.216 120.570 0.329 0.000 2.509 88 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 88 I C -0.290 175.904 176.117 0.128 0.000 1.020 88 I CA -0.868 60.591 61.300 0.264 0.000 1.088 88 I CB 1.868 39.943 38.000 0.125 0.000 1.267 88 I HN 0.215 nan 8.210 nan 0.000 0.430 89 D N 6.941 127.265 120.400 -0.127 0.000 2.256 89 D HA 0.480 5.120 4.640 -0.000 0.000 0.240 89 D C -0.525 175.656 176.300 -0.198 0.000 1.062 89 D CA -0.242 53.684 54.000 -0.124 0.000 0.832 89 D CB 2.287 43.050 40.800 -0.061 0.000 1.135 89 D HN 0.255 nan 8.370 nan 0.000 0.484 90 L N 2.477 123.632 121.223 -0.113 0.000 2.307 90 L HA 0.358 4.698 4.340 -0.000 0.000 0.282 90 L C 0.387 177.142 176.870 -0.192 0.000 1.051 90 L CA -0.531 54.221 54.840 -0.147 0.000 0.804 90 L CB 0.981 42.966 42.059 -0.124 0.000 1.197 90 L HN 0.103 nan 8.230 nan 0.000 0.431 91 Q N 2.687 122.325 119.800 -0.269 0.000 2.501 91 Q HA 0.555 4.895 4.340 -0.000 0.000 0.288 91 Q C -1.291 174.395 176.000 -0.523 0.000 1.051 91 Q CA -0.822 54.750 55.803 -0.385 0.000 0.788 91 Q CB 3.370 32.040 28.738 -0.114 0.000 1.469 91 Q HN 0.501 nan 8.270 nan 0.000 0.416 92 R N -0.072 120.003 120.500 -0.709 0.000 2.686 92 R HA 0.573 4.913 4.340 -0.000 0.000 0.286 92 R C -0.298 175.987 176.300 -0.025 0.000 0.969 92 R CA -0.209 55.677 56.100 -0.357 0.000 0.898 92 R CB 1.470 31.497 30.300 -0.456 0.000 1.183 92 R HN 0.841 nan 8.270 nan 0.000 0.456 93 T N -0.443 114.133 114.554 0.038 0.000 2.788 93 T HA 0.115 4.465 4.350 -0.000 0.000 0.280 93 T C 1.168 175.941 174.700 0.121 0.000 0.984 93 T CA -0.600 61.568 62.100 0.113 0.000 0.972 93 T CB 1.125 70.080 68.868 0.146 0.000 1.039 93 T HN 0.719 nan 8.240 nan 0.000 0.530 94 K N 0.360 120.839 120.400 0.130 0.000 2.113 94 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 94 K C 0.883 177.527 176.600 0.074 0.000 1.047 94 K CA 1.942 58.288 56.287 0.097 0.000 0.928 94 K CB -0.406 32.142 32.500 0.080 0.000 0.716 94 K HN 0.825 nan 8.250 nan 0.000 0.446 95 D N -1.080 119.374 120.400 0.091 0.000 2.434 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 95 D C 0.706 176.988 176.300 -0.029 0.000 1.166 95 D CA 0.438 54.473 54.000 0.057 0.000 0.830 95 D CB 0.034 40.899 40.800 0.108 0.000 0.960 95 D HN 0.364 nan 8.370 nan 0.000 0.497 96 G N 0.674 109.464 108.800 -0.017 0.000 2.179 96 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 96 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 96 G C -0.160 174.636 174.900 -0.174 0.000 1.010 96 G CA -0.156 44.891 45.100 -0.089 0.000 0.736 96 G HN 0.577 nan 8.290 nan 0.000 0.513 97 H N -0.429 118.627 119.070 -0.024 0.000 2.620 97 H HA 0.354 4.910 4.556 -0.000 0.000 0.313 97 H C 1.001 176.283 175.328 -0.077 0.000 1.075 97 H CA -0.312 55.714 56.048 -0.037 0.000 1.397 97 H CB 1.015 30.765 29.762 -0.020 0.000 1.446 97 H HN 0.163 nan 8.280 nan 0.000 0.493 98 L N 4.502 125.735 121.223 0.016 0.000 2.360 98 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 98 L C 0.475 177.326 176.870 -0.032 0.000 1.121 98 L CA -0.255 54.546 54.840 -0.065 0.000 0.845 98 L CB 0.504 42.519 42.059 -0.074 0.000 1.143 98 L HN 0.335 nan 8.230 nan 0.000 0.452 99 V N 0.751 120.619 119.914 -0.078 0.000 3.102 99 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 99 V C -0.189 175.847 176.094 -0.096 0.000 1.135 99 V CA -1.008 61.255 62.300 -0.062 0.000 1.022 99 V CB 1.826 33.614 31.823 -0.058 0.000 1.056 99 V HN 0.733 nan 8.190 nan 0.000 0.436 100 A N 3.975 126.751 122.820 -0.074 0.000 2.276 100 A HA 0.890 5.210 4.320 -0.000 0.000 0.300 100 A C -0.421 177.037 177.584 -0.211 0.000 1.235 100 A CA -0.386 51.554 52.037 -0.162 0.000 0.867 100 A CB 0.314 19.311 19.000 -0.005 0.000 1.137 100 A HN 1.490 nan 8.150 nan 0.000 0.527 101 M N 2.120 121.535 119.600 -0.308 0.000 2.389 101 M HA 0.205 4.685 4.480 -0.000 0.000 0.291 101 M C -0.235 176.017 176.300 -0.080 0.000 1.128 101 M CA -0.488 54.732 55.300 -0.133 0.000 0.942 101 M CB 1.392 33.945 32.600 -0.078 0.000 1.783 101 M HN 0.988 nan 8.290 nan 0.000 0.501 102 H N 1.727 120.807 119.070 0.018 0.000 2.307 102 H HA 0.140 4.696 4.556 -0.000 0.000 0.303 102 H C -0.268 175.068 175.328 0.012 0.000 1.073 102 H CA 2.187 58.263 56.048 0.047 0.000 1.338 102 H CB 0.474 30.291 29.762 0.092 0.000 1.389 102 H HN 0.612 nan 8.280 nan 0.000 0.503 103 D N 0.073 120.483 120.400 0.017 0.000 2.383 103 D HA 0.018 4.658 4.640 -0.000 0.000 0.248 103 D C 0.916 177.195 176.300 -0.035 0.000 1.170 103 D CA -0.085 53.894 54.000 -0.036 0.000 0.977 103 D CB 0.693 41.492 40.800 -0.002 0.000 1.120 103 D HN 0.493 nan 8.370 nan 0.000 0.481 104 E N -0.588 119.600 120.200 -0.020 0.000 2.481 104 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 104 E C 0.252 176.868 176.600 0.027 0.000 1.047 104 E CA 0.459 56.876 56.400 0.027 0.000 0.867 104 E CB 0.154 29.854 29.700 0.000 0.000 0.858 104 E HN 0.449 nan 8.360 nan 0.000 0.513 105 T N -1.756 112.793 114.554 -0.008 0.000 2.887 105 T HA 0.288 4.638 4.350 -0.000 0.000 0.288 105 T C 0.998 175.665 174.700 -0.055 0.000 1.021 105 T CA -0.825 61.268 62.100 -0.012 0.000 1.000 105 T CB 2.052 70.900 68.868 -0.035 0.000 1.034 105 T HN -0.073 nan 8.240 nan 0.000 0.467 106 V N -0.181 119.698 119.914 -0.058 0.000 3.461 106 V HA 0.034 4.154 4.120 -0.000 0.000 0.267 106 V C 1.750 177.779 176.094 -0.108 0.000 1.186 106 V CA 0.646 62.871 62.300 -0.125 0.000 1.154 106 V CB -1.515 30.168 31.823 -0.233 0.000 0.802 106 V HN 0.721 nan 8.190 nan 0.000 0.474 107 N N 2.068 120.705 118.700 -0.105 0.000 2.011 107 N HA -0.244 4.496 4.740 -0.000 0.000 0.199 107 N C 1.928 177.356 175.510 -0.138 0.000 1.047 107 N CA 2.596 55.553 53.050 -0.155 0.000 0.863 107 N CB -0.561 37.732 38.487 -0.323 0.000 1.056 107 N HN 0.594 nan 8.380 nan 0.000 0.427 108 R N -0.078 120.307 120.500 -0.192 0.000 2.091 108 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 108 R C 1.035 177.010 176.300 -0.542 0.000 1.136 108 R CA 1.852 57.795 56.100 -0.262 0.000 0.959 108 R CB -0.262 29.888 30.300 -0.249 0.000 0.856 108 R HN 0.491 nan 8.270 nan 0.000 0.437 109 T N -2.572 111.582 114.554 -0.667 0.000 3.134 109 T HA 0.152 4.502 4.350 -0.000 0.000 0.260 109 T C 0.252 174.636 174.700 -0.528 0.000 1.027 109 T CA 0.059 61.437 62.100 -1.204 0.000 0.913 109 T CB 0.371 68.649 68.868 -0.984 0.000 1.046 109 T HN 0.339 nan 8.240 nan 0.000 0.553 110 T N -0.803 113.636 114.554 -0.191 0.000 2.787 110 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 110 T C -0.212 174.538 174.700 0.084 0.000 1.221 110 T CA -0.751 61.351 62.100 0.003 0.000 1.006 110 T CB 1.261 70.094 68.868 -0.058 0.000 1.328 110 T HN 0.026 nan 8.240 nan 0.000 0.509 111 N N -0.078 118.682 118.700 0.099 0.000 2.362 111 N HA 0.275 5.015 4.740 -0.000 0.000 0.211 111 N C 0.477 176.044 175.510 0.094 0.000 1.170 111 N CA -0.303 52.809 53.050 0.103 0.000 0.828 111 N CB 0.023 38.564 38.487 0.090 0.000 1.034 111 N HN 0.920 nan 8.380 nan 0.000 0.475 112 G N -1.101 107.775 108.800 0.127 0.000 2.630 112 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 112 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 112 G C -1.599 173.535 174.900 0.390 0.000 1.285 112 G CA -0.589 44.627 45.100 0.194 0.000 0.958 112 G HN 0.337 nan 8.290 nan 0.000 0.479 113 H N -1.440 117.736 119.070 0.177 0.000 2.821 113 H HA 0.630 5.186 4.556 0.000 0.000 0.373 113 H C 0.247 175.718 175.328 0.237 0.000 1.165 113 H CA -0.151 55.982 56.048 0.143 0.000 1.154 113 H CB 2.419 32.233 29.762 0.085 0.000 1.765 113 H HN 1.253 nan 8.280 nan 0.000 0.549 114 G N 1.542 110.488 108.800 0.245 0.000 2.381 114 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.672 114 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.672 114 G C -1.492 173.530 174.900 0.204 0.000 1.324 114 G CA -1.112 44.118 45.100 0.218 0.000 0.975 114 G HN 0.437 nan 8.290 nan 0.000 0.593 115 K N 0.339 120.832 120.400 0.156 0.000 2.218 115 K HA 0.413 4.732 4.320 -0.000 0.000 0.276 115 K C 1.660 178.396 176.600 0.227 0.000 1.022 115 K CA -0.288 56.078 56.287 0.130 0.000 0.946 115 K CB 2.025 34.569 32.500 0.072 0.000 1.000 115 K HN 0.337 nan 8.250 nan 0.000 0.468 116 V N 2.308 122.325 119.914 0.172 0.000 2.324 116 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 116 V C 2.256 178.491 176.094 0.235 0.000 1.060 116 V CA 2.356 64.759 62.300 0.171 0.000 1.042 116 V CB -0.897 30.989 31.823 0.106 0.000 0.650 116 V HN 0.912 nan 8.190 nan 0.000 0.450 117 E N -0.241 120.089 120.200 0.218 0.000 2.472 117 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 117 E C 1.058 177.742 176.600 0.139 0.000 1.046 117 E CA 1.161 57.677 56.400 0.193 0.000 0.871 117 E CB -0.243 29.576 29.700 0.198 0.000 0.806 117 E HN 0.557 nan 8.360 nan 0.000 0.533 118 D N -0.207 120.278 120.400 0.142 0.000 2.350 118 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 118 D C -0.520 175.752 176.300 -0.046 0.000 1.031 118 D CA 0.380 54.394 54.000 0.022 0.000 0.861 118 D CB 0.138 40.912 40.800 -0.044 0.000 0.926 118 D HN 0.230 nan 8.370 nan 0.000 0.520 119 Y N 0.576 120.899 120.300 0.039 0.000 2.387 119 Y HA 0.230 4.780 4.550 0.000 0.000 0.330 119 Y C 1.145 177.069 175.900 0.040 0.000 1.133 119 Y CA -0.898 57.223 58.100 0.034 0.000 1.152 119 Y CB 1.296 39.773 38.460 0.028 0.000 1.215 119 Y HN -0.283 nan 8.280 nan 0.000 0.466 120 T N 0.084 114.749 114.554 0.184 0.000 2.922 120 T HA 0.159 4.509 4.350 -0.000 0.000 0.285 120 T C 0.940 175.719 174.700 0.131 0.000 1.005 120 T CA -0.826 61.357 62.100 0.138 0.000 1.061 120 T CB 1.124 70.048 68.868 0.094 0.000 1.007 120 T HN 0.644 nan 8.240 nan 0.000 0.502 121 L N 0.937 122.221 121.223 0.101 0.000 2.021 121 L HA -0.153 4.186 4.340 -0.000 0.000 0.215 121 L C 2.186 179.045 176.870 -0.018 0.000 1.074 121 L CA 2.078 56.912 54.840 -0.011 0.000 0.760 121 L CB -1.115 40.801 42.059 -0.238 0.000 0.889 121 L HN 0.922 nan 8.230 nan 0.000 0.433 122 D N -0.733 119.669 120.400 0.003 0.000 2.123 122 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 122 D C 1.922 178.250 176.300 0.046 0.000 0.992 122 D CA 1.686 55.692 54.000 0.011 0.000 0.833 122 D CB 0.180 40.993 40.800 0.022 0.000 0.954 122 D HN 0.621 nan 8.370 nan 0.000 0.455 123 E N 0.047 120.306 120.200 0.098 0.000 2.072 123 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 123 E C 2.187 178.896 176.600 0.182 0.000 0.985 123 E CA 0.217 56.718 56.400 0.167 0.000 0.801 123 E CB -0.084 29.756 29.700 0.234 0.000 0.750 123 E HN 0.136 nan 8.360 nan 0.000 0.452 124 L N 1.572 122.875 121.223 0.134 0.000 2.127 124 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 124 L C 1.803 178.632 176.870 -0.069 0.000 1.089 124 L CA 1.630 56.431 54.840 -0.066 0.000 0.757 124 L CB -0.070 41.937 42.059 -0.087 0.000 0.899 124 L HN -0.114 nan 8.230 nan 0.000 0.434 125 K N -0.613 119.769 120.400 -0.030 0.000 2.442 125 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 125 K C 1.869 178.460 176.600 -0.015 0.000 1.042 125 K CA 0.501 56.764 56.287 -0.039 0.000 0.958 125 K CB -0.030 32.447 32.500 -0.039 0.000 0.766 125 K HN 0.463 nan 8.250 nan 0.000 0.474 126 Q N 0.174 119.981 119.800 0.011 0.000 2.269 126 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 126 Q C 1.077 177.091 176.000 0.022 0.000 0.946 126 Q CA 0.261 56.080 55.803 0.028 0.000 0.877 126 Q CB -0.060 28.713 28.738 0.057 0.000 0.963 126 Q HN 0.292 nan 8.270 nan 0.000 0.472 127 L N 1.675 122.896 121.223 -0.003 0.000 2.483 127 L HA 0.007 4.347 4.340 -0.000 0.000 0.277 127 L C 0.657 177.533 176.870 0.011 0.000 1.248 127 L CA 0.128 54.961 54.840 -0.011 0.000 0.825 127 L CB 0.117 42.121 42.059 -0.093 0.000 1.096 127 L HN 0.027 nan 8.230 nan 0.000 0.512 128 D N 0.756 121.183 120.400 0.045 0.000 2.427 128 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 128 D C 0.050 176.429 176.300 0.132 0.000 1.076 128 D CA -0.337 53.713 54.000 0.084 0.000 0.849 128 D CB 1.850 42.713 40.800 0.105 0.000 1.052 128 D HN 0.561 nan 8.370 nan 0.000 0.515 129 A N 2.651 125.546 122.820 0.126 0.000 2.379 129 A HA 0.414 4.734 4.320 -0.000 0.000 0.236 129 A C 1.344 179.156 177.584 0.381 0.000 1.272 129 A CA 0.452 52.610 52.037 0.202 0.000 0.886 129 A CB 0.420 19.464 19.000 0.073 0.000 0.962 129 A HN 0.577 nan 8.150 nan 0.000 0.504 130 G N -1.383 107.579 108.800 0.269 0.000 2.881 130 G HA2 0.100 4.060 3.960 -0.000 0.000 0.198 130 G HA3 0.100 4.060 3.960 -0.000 0.000 0.198 130 G C 1.494 176.436 174.900 0.069 0.000 1.081 130 G CA 0.990 46.164 45.100 0.123 0.000 0.787 130 G HN 0.338 nan 8.290 nan 0.000 0.622 131 S N 1.228 117.028 115.700 0.167 0.000 2.381 131 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 131 S C 2.016 176.677 174.600 0.102 0.000 1.052 131 S CA 1.944 60.229 58.200 0.142 0.000 1.068 131 S CB -0.607 62.686 63.200 0.156 0.000 0.918 131 S HN 0.753 nan 8.310 nan 0.000 0.448 132 W N 1.143 122.531 121.300 0.147 0.000 2.331 132 W HA -0.213 4.447 4.660 -0.000 0.000 0.291 132 W C 1.786 178.417 176.519 0.187 0.000 1.214 132 W CA 0.886 58.311 57.345 0.134 0.000 1.228 132 W CB -1.230 28.300 29.460 0.116 0.000 1.135 132 W HN 0.331 nan 8.180 nan 0.000 0.537 133 F N 3.332 122.457 119.950 -1.375 0.000 2.146 133 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 133 F C 2.221 177.858 175.800 -0.271 0.000 1.096 133 F CA 2.256 59.568 58.000 -1.147 0.000 1.275 133 F CB -0.825 37.536 39.000 -1.065 0.000 1.008 133 F HN -0.271 nan 8.300 nan 0.000 0.480 134 N N 0.915 119.580 118.700 -0.058 0.000 2.069 134 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 134 N C 1.919 177.364 175.510 -0.107 0.000 1.031 134 N CA 1.595 54.637 53.050 -0.012 0.000 0.852 134 N CB -0.596 37.939 38.487 0.081 0.000 1.018 134 N HN 0.379 nan 8.380 nan 0.000 0.423 135 K N 1.212 121.564 120.400 -0.081 0.000 2.097 135 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 135 K C 1.926 178.437 176.600 -0.149 0.000 1.050 135 K CA 1.159 57.406 56.287 -0.066 0.000 0.938 135 K CB 0.080 32.587 32.500 0.012 0.000 0.718 135 K HN 0.031 nan 8.250 nan 0.000 0.442 136 K N -0.715 119.537 120.400 -0.247 0.000 2.186 136 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 136 K C -0.262 175.869 176.600 -0.782 0.000 1.052 136 K CA 0.738 56.751 56.287 -0.458 0.000 0.965 136 K CB 0.299 32.533 32.500 -0.444 0.000 0.746 136 K HN 0.091 nan 8.250 nan 0.000 0.457 137 Y N 0.001 120.058 120.300 -0.406 0.000 2.658 137 Y HA 0.290 4.840 4.550 0.000 0.000 0.362 137 Y C -2.212 173.516 175.900 -0.288 0.000 1.017 137 Y CA -2.446 55.433 58.100 -0.369 0.000 1.134 137 Y CB 1.422 39.513 38.460 -0.616 0.000 1.144 137 Y HN 0.096 nan 8.280 nan 0.000 0.655 138 P HA -0.249 nan 4.420 nan 0.000 0.217 138 P C 1.343 178.598 177.300 -0.075 0.000 1.148 138 P CA 1.730 64.783 63.100 -0.079 0.000 0.828 138 P CB 0.284 31.937 31.700 -0.078 0.000 0.783 139 K N -2.158 118.165 120.400 -0.129 0.000 2.439 139 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 139 K C 0.708 177.118 176.600 -0.317 0.000 1.041 139 K CA 1.325 57.459 56.287 -0.255 0.000 0.970 139 K CB -0.432 31.842 32.500 -0.378 0.000 0.773 139 K HN 0.146 nan 8.250 nan 0.000 0.479 140 Y N 0.431 120.796 120.300 0.108 0.000 2.527 140 Y HA 0.422 4.972 4.550 0.000 0.000 0.247 140 Y C 0.795 176.845 175.900 0.251 0.000 1.138 140 Y CA -0.783 57.456 58.100 0.231 0.000 1.228 140 Y CB 0.251 38.960 38.460 0.414 0.000 1.252 140 Y HN 0.123 nan 8.280 nan 0.000 0.531 141 A N 1.584 124.536 122.820 0.220 0.000 2.614 141 A HA 0.270 4.590 4.320 -0.000 0.000 0.231 141 A C 0.365 177.928 177.584 -0.036 0.000 1.076 141 A CA 0.515 52.640 52.037 0.146 0.000 0.767 141 A CB 0.055 19.077 19.000 0.037 0.000 1.012 141 A HN 0.486 nan 8.150 nan 0.000 0.512 142 R N -0.070 120.301 120.500 -0.214 0.000 2.563 142 R HA 0.461 4.801 4.340 -0.000 0.000 0.262 142 R C 0.584 176.721 176.300 -0.271 0.000 1.128 142 R CA 0.091 55.928 56.100 -0.438 0.000 0.969 142 R CB 0.837 30.486 30.300 -1.085 0.000 1.251 142 R HN 0.999 nan 8.270 nan 0.000 0.442 143 A N 1.602 124.336 122.820 -0.142 0.000 1.940 143 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 143 A C 1.660 179.239 177.584 -0.008 0.000 1.176 143 A CA 2.111 54.121 52.037 -0.046 0.000 0.631 143 A CB -0.583 18.399 19.000 -0.029 0.000 0.814 143 A HN 0.828 nan 8.150 nan 0.000 0.446 144 S N -1.421 114.254 115.700 -0.041 0.000 2.442 144 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 144 S C 1.682 176.405 174.600 0.205 0.000 1.007 144 S CA 1.121 59.356 58.200 0.058 0.000 0.965 144 S CB -0.680 62.551 63.200 0.052 0.000 0.773 144 S HN 0.534 nan 8.310 nan 0.000 0.504 145 Y N 1.959 122.281 120.300 0.037 0.000 2.421 145 Y HA 0.273 4.823 4.550 -0.000 0.000 0.292 145 Y C 1.266 177.187 175.900 0.034 0.000 1.136 145 Y CA -0.524 57.590 58.100 0.023 0.000 1.255 145 Y CB -0.777 37.703 38.460 0.033 0.000 0.991 145 Y HN 0.307 nan 8.280 nan 0.000 0.552 146 K N 1.578 122.097 120.400 0.198 0.000 2.448 146 K HA -0.088 4.232 4.320 -0.000 0.000 0.278 146 K C 0.655 177.322 176.600 0.111 0.000 1.009 146 K CA 0.223 56.591 56.287 0.135 0.000 0.995 146 K CB 0.100 32.658 32.500 0.096 0.000 0.917 146 K HN 0.220 nan 8.250 nan 0.000 0.481 147 N N -0.351 118.408 118.700 0.099 0.000 2.741 147 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 147 N C -0.745 174.800 175.510 0.059 0.000 1.115 147 N CA 0.903 53.997 53.050 0.074 0.000 0.724 147 N CB -0.827 37.696 38.487 0.061 0.000 1.090 147 N HN 0.726 nan 8.380 nan 0.000 0.558 148 A N 0.233 123.092 122.820 0.066 0.000 2.483 148 A HA 0.328 4.648 4.320 -0.000 0.000 0.238 148 A C 0.758 178.336 177.584 -0.011 0.000 1.070 148 A CA 0.408 52.460 52.037 0.024 0.000 0.770 148 A CB 0.614 19.613 19.000 -0.001 0.000 1.008 148 A HN 0.113 nan 8.150 nan 0.000 0.497 149 K N 0.781 121.133 120.400 -0.080 0.000 2.166 149 K HA 0.505 4.825 4.320 -0.000 0.000 0.245 149 K C -0.580 175.920 176.600 -0.168 0.000 0.967 149 K CA -0.814 55.403 56.287 -0.117 0.000 0.863 149 K CB 1.555 33.969 32.500 -0.144 0.000 1.107 149 K HN 0.372 nan 8.250 nan 0.000 0.436 150 V N 4.564 124.396 119.914 -0.137 0.000 2.555 150 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 150 V C -1.846 174.142 176.094 -0.176 0.000 1.044 150 V CA -1.106 61.118 62.300 -0.127 0.000 1.026 150 V CB 0.889 32.646 31.823 -0.110 0.000 0.981 150 V HN 0.648 nan 8.190 nan 0.000 0.480 151 P HA 0.350 nan 4.420 nan 0.000 0.293 151 P C -0.532 176.753 177.300 -0.024 0.000 1.291 151 P CA -0.366 62.638 63.100 -0.160 0.000 0.867 151 P CB 1.627 33.265 31.700 -0.102 0.000 1.074 152 T N -0.522 114.030 114.554 -0.003 0.000 2.918 152 T HA 0.165 4.515 4.350 -0.000 0.000 0.283 152 T C 1.240 175.969 174.700 0.048 0.000 1.001 152 T CA -0.693 61.416 62.100 0.015 0.000 1.041 152 T CB 0.542 69.416 68.868 0.011 0.000 1.028 152 T HN 0.201 nan 8.240 nan 0.000 0.511 153 L N 0.838 122.071 121.223 0.017 0.000 2.079 153 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 153 L C 2.014 178.855 176.870 -0.049 0.000 1.081 153 L CA 2.074 56.904 54.840 -0.017 0.000 0.752 153 L CB -1.125 40.908 42.059 -0.043 0.000 0.896 153 L HN 0.942 nan 8.230 nan 0.000 0.433 154 D N -0.682 119.718 120.400 0.000 0.000 2.084 154 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 154 D C 2.025 178.297 176.300 -0.047 0.000 0.990 154 D CA 1.606 55.609 54.000 0.004 0.000 0.826 154 D CB 0.009 40.883 40.800 0.123 0.000 0.971 154 D HN 0.526 nan 8.370 nan 0.000 0.453 155 E N -0.165 120.071 120.200 0.060 0.000 2.085 155 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 155 E C 2.347 179.015 176.600 0.114 0.000 0.994 155 E CA 0.808 57.295 56.400 0.144 0.000 0.801 155 E CB -0.098 29.787 29.700 0.308 0.000 0.743 155 E HN 0.446 nan 8.360 nan 0.000 0.453 156 I N 1.027 121.692 120.570 0.158 0.000 2.113 156 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 156 I C 2.441 178.564 176.117 0.011 0.000 1.070 156 I CA 1.156 62.565 61.300 0.182 0.000 1.332 156 I CB -0.349 37.748 38.000 0.162 0.000 1.044 156 I HN 0.114 nan 8.210 nan 0.000 0.402 157 L N 0.307 121.384 121.223 -0.243 0.000 2.042 157 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 157 L C 2.616 179.254 176.870 -0.387 0.000 1.076 157 L CA 1.416 55.966 54.840 -0.483 0.000 0.749 157 L CB -0.701 40.797 42.059 -0.935 0.000 0.893 157 L HN 0.287 nan 8.230 nan 0.000 0.432 158 E N 0.901 120.855 120.200 -0.410 0.000 2.023 158 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 158 E C 2.280 178.781 176.600 -0.165 0.000 1.003 158 E CA 1.699 58.010 56.400 -0.149 0.000 0.809 158 E CB -0.154 29.520 29.700 -0.044 0.000 0.755 158 E HN 0.191 nan 8.360 nan 0.000 0.449 159 R N -1.328 118.977 120.500 -0.325 0.000 2.070 159 R HA -0.161 4.178 4.340 -0.000 0.000 0.233 159 R C 1.800 177.708 176.300 -0.653 0.000 1.137 159 R CA 1.835 57.563 56.100 -0.620 0.000 0.945 159 R CB -0.364 29.256 30.300 -1.134 0.000 0.845 159 R HN 0.326 nan 8.270 nan 0.000 0.430 160 Y N -0.118 120.149 120.300 -0.056 0.000 2.490 160 Y HA 0.296 4.846 4.550 0.000 0.000 0.281 160 Y C 1.147 177.077 175.900 0.049 0.000 1.174 160 Y CA 0.386 58.459 58.100 -0.045 0.000 1.295 160 Y CB -0.001 38.321 38.460 -0.230 0.000 1.062 160 Y HN 0.395 nan 8.280 nan 0.000 0.522 161 G N 1.556 110.437 108.800 0.134 0.000 2.888 161 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.441 161 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.441 161 G C -1.664 173.383 174.900 0.244 0.000 1.461 161 G CA -0.359 44.837 45.100 0.159 0.000 0.897 161 G HN 0.165 nan 8.290 nan 0.000 0.547 162 P HA 0.010 nan 4.420 nan 0.000 0.242 162 P C 0.799 178.164 177.300 0.109 0.000 1.197 162 P CA 0.817 64.012 63.100 0.159 0.000 0.765 162 P CB 0.097 31.863 31.700 0.109 0.000 0.936 163 N N -0.490 118.316 118.700 0.177 0.000 2.254 163 N HA 0.114 4.854 4.740 -0.000 0.000 0.190 163 N C 0.979 176.667 175.510 0.296 0.000 1.107 163 N CA 0.012 53.204 53.050 0.238 0.000 0.869 163 N CB 0.453 39.040 38.487 0.168 0.000 0.983 163 N HN 0.123 nan 8.380 nan 0.000 0.487 164 A N 0.908 123.835 122.820 0.179 0.000 2.267 164 A HA 0.397 4.717 4.320 -0.000 0.000 0.271 164 A C 0.116 177.587 177.584 -0.188 0.000 1.131 164 A CA -0.111 51.846 52.037 -0.134 0.000 0.818 164 A CB 0.311 18.969 19.000 -0.570 0.000 1.118 164 A HN 0.110 nan 8.150 nan 0.000 0.501 165 N N -0.685 117.709 118.700 -0.511 0.000 2.346 165 N HA 0.493 5.233 4.740 -0.000 0.000 0.289 165 N C -1.911 173.454 175.510 -0.243 0.000 1.027 165 N CA 0.027 52.876 53.050 -0.335 0.000 0.864 165 N CB 1.389 39.410 38.487 -0.777 0.000 1.370 165 N HN 0.540 nan 8.380 nan 0.000 0.481 166 Y N 0.489 120.966 120.300 0.295 0.000 2.409 166 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 166 Y C -0.575 175.490 175.900 0.276 0.000 1.033 166 Y CA -0.877 57.377 58.100 0.256 0.000 1.094 166 Y CB 1.776 40.293 38.460 0.095 0.000 1.210 166 Y HN 0.435 nan 8.280 nan 0.000 0.456 167 Y N 3.841 124.279 120.300 0.230 0.000 2.555 167 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 167 Y C -0.878 175.094 175.900 0.121 0.000 0.984 167 Y CA -0.725 57.404 58.100 0.048 0.000 1.298 167 Y CB 0.465 38.870 38.460 -0.091 0.000 1.094 167 Y HN 0.479 nan 8.280 nan 0.000 0.500 168 I N 3.976 124.651 120.570 0.176 0.000 2.359 168 I HA 0.303 4.473 4.170 -0.000 0.000 0.294 168 I C -0.270 175.910 176.117 0.105 0.000 0.987 168 I CA -0.663 60.718 61.300 0.135 0.000 1.225 168 I CB 1.709 39.746 38.000 0.061 0.000 1.366 168 I HN 0.488 nan 8.210 nan 0.000 0.466 169 E N 4.777 125.038 120.200 0.102 0.000 2.166 169 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 169 E C -0.835 175.784 176.600 0.032 0.000 0.941 169 E CA -0.568 55.872 56.400 0.067 0.000 0.784 169 E CB 1.430 31.177 29.700 0.078 0.000 1.115 169 E HN 0.704 nan 8.360 nan 0.000 0.399 170 T N 1.266 115.839 114.554 0.031 0.000 2.940 170 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 170 T C -0.135 174.607 174.700 0.070 0.000 1.033 170 T CA -0.962 61.159 62.100 0.036 0.000 1.033 170 T CB 1.830 70.714 68.868 0.027 0.000 1.079 170 T HN 0.215 nan 8.240 nan 0.000 0.496 171 K N 0.640 121.099 120.400 0.098 0.000 2.632 171 K HA 0.666 4.986 4.320 -0.000 0.000 0.267 171 K C 0.303 176.956 176.600 0.089 0.000 1.028 171 K CA -0.783 55.573 56.287 0.115 0.000 1.045 171 K CB 0.382 32.982 32.500 0.166 0.000 1.400 171 K HN 0.635 nan 8.250 nan 0.000 0.522 172 S N 2.156 117.893 115.700 0.061 0.000 2.564 172 S HA 0.099 4.569 4.470 -0.000 0.000 0.278 172 S C -1.930 172.689 174.600 0.031 0.000 1.333 172 S CA -0.869 57.351 58.200 0.033 0.000 1.048 172 S CB 0.617 63.820 63.200 0.005 0.000 0.900 172 S HN 0.312 nan 8.310 nan 0.000 0.505 173 P HA -0.119 nan 4.420 nan 0.000 0.234 173 P C 0.846 178.151 177.300 0.007 0.000 1.162 173 P CA 0.785 63.895 63.100 0.017 0.000 0.759 173 P CB 0.063 31.763 31.700 -0.001 0.000 0.813 174 D N -1.586 118.809 120.400 -0.008 0.000 2.394 174 D HA -0.042 4.598 4.640 -0.000 0.000 0.226 174 D C 1.837 178.099 176.300 -0.063 0.000 0.990 174 D CA 0.377 54.359 54.000 -0.029 0.000 0.902 174 D CB -0.832 39.947 40.800 -0.035 0.000 1.038 174 D HN 0.039 nan 8.370 nan 0.000 0.499 175 V N -0.418 119.443 119.914 -0.089 0.000 2.358 175 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 175 V C 0.094 175.981 176.094 -0.345 0.000 1.047 175 V CA 1.178 63.333 62.300 -0.242 0.000 1.035 175 V CB -0.480 31.179 31.823 -0.273 0.000 0.658 175 V HN 0.172 nan 8.190 nan 0.000 0.452 176 Y N 0.559 120.849 120.300 -0.017 0.000 2.535 176 Y HA 0.500 5.050 4.550 -0.000 0.000 0.351 176 Y C -2.516 173.372 175.900 -0.019 0.000 1.050 176 Y CA -3.188 54.902 58.100 -0.017 0.000 1.168 176 Y CB 0.404 38.854 38.460 -0.017 0.000 1.116 176 Y HN 0.246 nan 8.280 nan 0.000 0.654 177 P HA 0.093 nan 4.420 nan 0.000 0.258 177 P C 1.000 178.329 177.300 0.048 0.000 1.172 177 P CA 1.820 64.951 63.100 0.052 0.000 0.762 177 P CB 0.547 32.261 31.700 0.024 0.000 0.764 178 G N 3.221 112.038 108.800 0.029 0.000 2.195 178 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.224 178 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.224 178 G C 0.925 175.826 174.900 0.002 0.000 0.990 178 G CA 0.313 45.419 45.100 0.009 0.000 0.639 178 G HN 0.527 nan 8.290 nan 0.000 0.514 179 M N 0.453 120.065 119.600 0.020 0.000 2.073 179 M HA -0.094 4.386 4.480 -0.000 0.000 0.258 179 M C 2.350 178.640 176.300 -0.018 0.000 1.070 179 M CA 3.020 58.315 55.300 -0.009 0.000 1.103 179 M CB -0.194 32.416 32.600 0.016 0.000 1.321 179 M HN 0.292 nan 8.290 nan 0.000 0.405 180 E N 0.524 120.721 120.200 -0.005 0.000 2.033 180 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 180 E C 1.789 178.378 176.600 -0.018 0.000 1.011 180 E CA 2.090 58.484 56.400 -0.010 0.000 0.815 180 E CB -0.386 29.310 29.700 -0.007 0.000 0.755 180 E HN 0.555 nan 8.360 nan 0.000 0.451 181 E N 0.643 120.832 120.200 -0.019 0.000 2.097 181 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 181 E C 2.094 178.676 176.600 -0.029 0.000 1.000 181 E CA 1.396 57.782 56.400 -0.024 0.000 0.804 181 E CB -0.150 29.536 29.700 -0.023 0.000 0.740 181 E HN 0.337 nan 8.360 nan 0.000 0.454 182 Q N -0.425 119.356 119.800 -0.032 0.000 2.046 182 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 182 Q C 2.216 178.194 176.000 -0.037 0.000 0.975 182 Q CA 0.993 56.772 55.803 -0.039 0.000 0.836 182 Q CB -0.224 28.484 28.738 -0.050 0.000 0.896 182 Q HN 0.221 nan 8.270 nan 0.000 0.428 183 L N 1.000 122.201 121.223 -0.037 0.000 1.971 183 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 183 L C 1.994 178.845 176.870 -0.031 0.000 1.072 183 L CA 1.780 56.598 54.840 -0.036 0.000 0.758 183 L CB -0.731 41.308 42.059 -0.033 0.000 0.889 183 L HN 0.213 nan 8.230 nan 0.000 0.433 184 L N -0.558 120.649 121.223 -0.026 0.000 2.042 184 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 184 L C 2.693 179.545 176.870 -0.030 0.000 1.076 184 L CA 1.356 56.182 54.840 -0.023 0.000 0.749 184 L CB -1.044 41.003 42.059 -0.020 0.000 0.893 184 L HN 0.454 nan 8.230 nan 0.000 0.432 185 A N -1.038 121.762 122.820 -0.034 0.000 1.902 185 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 185 A C 2.547 180.103 177.584 -0.047 0.000 1.181 185 A CA 2.164 54.175 52.037 -0.043 0.000 0.623 185 A CB -0.705 18.270 19.000 -0.042 0.000 0.818 185 A HN 0.354 nan 8.150 nan 0.000 0.443 186 S N -0.592 115.093 115.700 -0.026 0.000 2.356 186 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 186 S C 1.929 176.553 174.600 0.040 0.000 1.032 186 S CA 1.375 59.586 58.200 0.017 0.000 1.005 186 S CB -0.483 62.731 63.200 0.023 0.000 0.867 186 S HN 0.492 nan 8.310 nan 0.000 0.449 187 L N 1.285 122.501 121.223 -0.011 0.000 2.012 187 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 187 L C 2.689 179.536 176.870 -0.039 0.000 1.073 187 L CA 1.750 56.575 54.840 -0.025 0.000 0.748 187 L CB -0.510 41.531 42.059 -0.031 0.000 0.891 187 L HN 0.343 nan 8.230 nan 0.000 0.431 188 K N 0.780 121.144 120.400 -0.061 0.000 2.057 188 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 188 K C 2.248 178.718 176.600 -0.217 0.000 1.049 188 K CA 1.610 57.840 56.287 -0.094 0.000 0.931 188 K CB -0.052 32.406 32.500 -0.070 0.000 0.714 188 K HN 0.126 nan 8.250 nan 0.000 0.440 189 K N -0.011 120.242 120.400 -0.245 0.000 2.074 189 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 189 K C 1.139 177.287 176.600 -0.754 0.000 1.048 189 K CA 1.520 57.545 56.287 -0.435 0.000 0.926 189 K CB -0.122 32.133 32.500 -0.408 0.000 0.713 189 K HN 0.379 nan 8.250 nan 0.000 0.444 190 H N -0.071 118.789 119.070 -0.350 0.000 2.592 190 H HA 0.040 4.596 4.556 -0.000 0.000 0.291 190 H C -0.269 174.923 175.328 -0.226 0.000 1.052 190 H CA 0.435 56.302 56.048 -0.301 0.000 1.175 190 H CB -0.041 29.628 29.762 -0.155 0.000 1.378 190 H HN 0.383 nan 8.280 nan 0.000 0.576 191 H N -0.855 118.218 119.070 0.005 0.000 2.921 191 H HA -0.170 4.386 4.556 -0.000 0.000 0.281 191 H C 1.197 176.524 175.328 -0.002 0.000 1.165 191 H CA 0.632 56.677 56.048 -0.005 0.000 1.151 191 H CB -1.811 27.945 29.762 -0.011 0.000 1.311 191 H HN 0.403 nan 8.280 nan 0.000 0.361 192 L N 0.243 121.500 121.223 0.058 0.000 2.592 192 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 192 L C 2.240 179.140 176.870 0.050 0.000 1.127 192 L CA 0.229 55.101 54.840 0.054 0.000 0.884 192 L CB 0.162 42.248 42.059 0.044 0.000 1.065 192 L HN 0.162 nan 8.230 nan 0.000 0.457 193 L N -0.386 120.859 121.223 0.036 0.000 2.567 193 L HA 0.062 4.402 4.340 -0.000 0.000 0.225 193 L C 0.774 177.673 176.870 0.047 0.000 1.119 193 L CA -0.286 54.579 54.840 0.041 0.000 0.871 193 L CB -0.211 41.862 42.059 0.023 0.000 1.036 193 L HN 0.318 nan 8.230 nan 0.000 0.459 194 N N 0.607 119.333 118.700 0.043 0.000 2.412 194 N HA -0.141 4.599 4.740 -0.000 0.000 0.258 194 N C 0.740 176.263 175.510 0.022 0.000 1.236 194 N CA 0.437 53.507 53.050 0.033 0.000 0.882 194 N CB 0.531 39.035 38.487 0.027 0.000 1.066 194 N HN -0.024 nan 8.380 nan 0.000 0.465 195 N N 2.460 121.162 118.700 0.003 0.000 2.132 195 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 195 N C 1.210 176.710 175.510 -0.016 0.000 1.015 195 N CA 1.071 54.100 53.050 -0.036 0.000 0.864 195 N CB -0.229 38.198 38.487 -0.101 0.000 1.006 195 N HN 0.620 nan 8.380 nan 0.000 0.430 196 N N 0.608 119.305 118.700 -0.005 0.000 2.025 196 N HA -0.163 4.577 4.740 -0.000 0.000 0.194 196 N C 1.229 176.767 175.510 0.047 0.000 1.044 196 N CA 1.149 54.206 53.050 0.012 0.000 0.851 196 N CB 0.098 38.586 38.487 0.001 0.000 1.036 196 N HN 0.130 nan 8.380 nan 0.000 0.422 197 K N 1.216 121.628 120.400 0.020 0.000 2.103 197 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 197 K C 2.230 178.941 176.600 0.186 0.000 1.048 197 K CA 0.612 56.920 56.287 0.034 0.000 0.930 197 K CB -0.649 31.795 32.500 -0.092 0.000 0.716 197 K HN 0.351 nan 8.250 nan 0.000 0.444 198 L N 1.216 122.507 121.223 0.113 0.000 2.046 198 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 198 L C 2.094 179.027 176.870 0.106 0.000 1.077 198 L CA 1.421 56.330 54.840 0.115 0.000 0.747 198 L CB -0.348 41.760 42.059 0.082 0.000 0.896 198 L HN 0.265 nan 8.230 nan 0.000 0.432 199 K N -1.253 119.193 120.400 0.076 0.000 2.487 199 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 199 K C 0.765 177.414 176.600 0.082 0.000 1.027 199 K CA 0.305 56.628 56.287 0.061 0.000 1.054 199 K CB -0.041 32.473 32.500 0.023 0.000 0.824 199 K HN 0.178 nan 8.250 nan 0.000 0.510 200 N N 0.891 119.670 118.700 0.131 0.000 2.230 200 N HA 0.052 4.792 4.740 -0.000 0.000 0.202 200 N C 0.622 176.161 175.510 0.048 0.000 1.119 200 N CA 0.718 53.838 53.050 0.116 0.000 0.851 200 N CB 1.196 39.809 38.487 0.210 0.000 0.990 200 N HN 0.490 nan 8.380 nan 0.000 0.497 201 G N 0.584 109.448 108.800 0.107 0.000 2.148 201 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 201 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 201 G C 0.738 175.724 174.900 0.145 0.000 0.981 201 G CA 0.229 45.410 45.100 0.135 0.000 0.670 201 G HN 0.495 nan 8.290 nan 0.000 0.528 202 H N -1.050 118.102 119.070 0.138 0.000 2.518 202 H HA 0.153 4.709 4.556 -0.000 0.000 0.289 202 H C 0.796 176.288 175.328 0.274 0.000 1.051 202 H CA 1.678 57.823 56.048 0.162 0.000 1.280 202 H CB 0.401 30.249 29.762 0.143 0.000 1.380 202 H HN 0.335 nan 8.280 nan 0.000 0.566 203 V N 2.123 122.229 119.914 0.319 0.000 2.623 203 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 203 V C -0.379 175.751 176.094 0.060 0.000 1.054 203 V CA -0.576 61.854 62.300 0.217 0.000 0.882 203 V CB 2.537 34.450 31.823 0.151 0.000 1.002 203 V HN 0.116 nan 8.190 nan 0.000 0.424 204 M N 5.888 125.418 119.600 -0.117 0.000 2.124 204 M HA 0.543 5.023 4.480 -0.000 0.000 0.280 204 M C -1.024 175.034 176.300 -0.404 0.000 0.954 204 M CA -0.133 54.912 55.300 -0.425 0.000 0.958 204 M CB 1.874 33.824 32.600 -1.084 0.000 1.611 204 M HN 0.438 nan 8.290 nan 0.000 0.449 205 I N 4.066 124.516 120.570 -0.202 0.000 2.331 205 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 205 I C 0.341 176.406 176.117 -0.087 0.000 0.998 205 I CA -0.407 60.832 61.300 -0.101 0.000 1.267 205 I CB 1.358 39.339 38.000 -0.031 0.000 1.386 205 I HN 0.631 nan 8.210 nan 0.000 0.476 206 Q N 5.203 124.989 119.800 -0.024 0.000 2.348 206 Q HA 0.799 5.139 4.340 -0.000 0.000 0.271 206 Q C -1.045 174.940 176.000 -0.025 0.000 1.067 206 Q CA -0.767 55.044 55.803 0.013 0.000 0.839 206 Q CB 2.717 31.561 28.738 0.175 0.000 1.354 206 Q HN 0.520 nan 8.270 nan 0.000 0.447 207 S N 0.382 116.026 115.700 -0.093 0.000 2.597 207 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 207 S C -1.143 173.365 174.600 -0.152 0.000 1.132 207 S CA -0.577 57.571 58.200 -0.086 0.000 0.835 207 S CB 0.768 63.974 63.200 0.010 0.000 1.092 207 S HN 0.637 nan 8.310 nan 0.000 0.457 208 F N 1.811 121.764 119.950 0.005 0.000 2.569 208 F HA 0.310 4.837 4.527 0.000 0.000 0.295 208 F C 1.794 177.611 175.800 0.028 0.000 1.115 208 F CA 0.497 58.506 58.000 0.014 0.000 1.450 208 F CB 0.302 39.300 39.000 -0.003 0.000 1.107 208 F HN 0.477 nan 8.300 nan 0.000 0.563 209 S N 0.791 116.600 115.700 0.181 0.000 2.405 209 S HA 0.037 4.507 4.470 -0.000 0.000 0.291 209 S C 1.092 175.722 174.600 0.050 0.000 1.137 209 S CA -0.602 57.658 58.200 0.101 0.000 1.061 209 S CB -0.036 63.206 63.200 0.070 0.000 1.001 209 S HN 0.209 nan 8.310 nan 0.000 0.507 210 D N 3.620 124.045 120.400 0.042 0.000 2.182 210 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 210 D C 1.475 177.686 176.300 -0.149 0.000 0.986 210 D CA 1.060 55.046 54.000 -0.023 0.000 0.847 210 D CB 0.192 40.997 40.800 0.007 0.000 0.942 210 D HN 0.626 nan 8.370 nan 0.000 0.467 211 E N 0.846 120.998 120.200 -0.081 0.000 2.051 211 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 211 E C 2.036 178.585 176.600 -0.084 0.000 0.991 211 E CA 0.825 57.172 56.400 -0.089 0.000 0.799 211 E CB -0.346 29.327 29.700 -0.044 0.000 0.748 211 E HN -0.002 nan 8.360 nan 0.000 0.449 212 S N -0.815 114.859 115.700 -0.044 0.000 2.356 212 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 212 S C 1.926 176.501 174.600 -0.041 0.000 1.032 212 S CA 1.173 59.359 58.200 -0.024 0.000 1.005 212 S CB -0.294 62.912 63.200 0.010 0.000 0.867 212 S HN 0.284 nan 8.310 nan 0.000 0.449 213 L N 0.943 122.133 121.223 -0.055 0.000 2.017 213 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 213 L C 2.745 179.540 176.870 -0.124 0.000 1.073 213 L CA 1.348 56.161 54.840 -0.044 0.000 0.745 213 L CB -0.522 41.560 42.059 0.037 0.000 0.894 213 L HN 0.266 nan 8.230 nan 0.000 0.432 214 K N 0.318 120.527 120.400 -0.319 0.000 2.097 214 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 214 K C 2.139 178.676 176.600 -0.106 0.000 1.049 214 K CA 1.221 57.316 56.287 -0.320 0.000 0.933 214 K CB -0.127 32.118 32.500 -0.426 0.000 0.717 214 K HN 0.243 nan 8.250 nan 0.000 0.442 215 K N 1.433 121.780 120.400 -0.087 0.000 2.026 215 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 215 K C 2.061 178.645 176.600 -0.026 0.000 1.048 215 K CA 1.143 57.400 56.287 -0.050 0.000 0.929 215 K CB -0.050 32.426 32.500 -0.041 0.000 0.713 215 K HN 0.040 nan 8.250 nan 0.000 0.439 216 I N 0.261 120.826 120.570 -0.009 0.000 2.252 216 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 216 I C 2.448 178.585 176.117 0.034 0.000 1.102 216 I CA 1.339 62.645 61.300 0.010 0.000 1.385 216 I CB -0.424 37.590 38.000 0.025 0.000 1.064 216 I HN 0.338 nan 8.210 nan 0.000 0.414 217 H N 1.332 120.377 119.070 -0.042 0.000 2.387 217 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 217 H C 2.367 177.666 175.328 -0.047 0.000 1.090 217 H CA 1.752 57.785 56.048 -0.026 0.000 1.332 217 H CB 0.050 29.816 29.762 0.007 0.000 1.386 217 H HN 0.099 nan 8.280 nan 0.000 0.516 218 R N -0.343 120.113 120.500 -0.075 0.000 2.066 218 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 218 R C 2.480 178.697 176.300 -0.137 0.000 1.131 218 R CA 1.572 57.596 56.100 -0.126 0.000 0.955 218 R CB -0.183 30.078 30.300 -0.065 0.000 0.851 218 R HN 0.472 nan 8.270 nan 0.000 0.432 219 Q N 0.114 119.858 119.800 -0.094 0.000 2.167 219 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 219 Q C -0.185 175.752 176.000 -0.105 0.000 0.970 219 Q CA 0.974 56.727 55.803 -0.083 0.000 0.855 219 Q CB 0.356 29.062 28.738 -0.053 0.000 0.911 219 Q HN 0.040 nan 8.270 nan 0.000 0.438 220 N N -0.342 118.281 118.700 -0.128 0.000 2.747 220 N HA 0.024 4.764 4.740 -0.000 0.000 0.262 220 N C -0.537 174.855 175.510 -0.197 0.000 1.261 220 N CA -0.087 52.875 53.050 -0.147 0.000 0.809 220 N CB 0.918 39.371 38.487 -0.057 0.000 1.450 220 N HN 0.227 nan 8.380 nan 0.000 0.560 221 K N 1.050 121.216 120.400 -0.389 0.000 2.442 221 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 221 K C 0.358 176.891 176.600 -0.112 0.000 1.044 221 K CA 1.146 57.160 56.287 -0.456 0.000 0.948 221 K CB -0.112 32.065 32.500 -0.538 0.000 0.762 221 K HN 0.545 nan 8.250 nan 0.000 0.472 222 H N 0.203 119.270 119.070 -0.006 0.000 2.548 222 H HA 0.142 4.698 4.556 -0.000 0.000 0.265 222 H C -0.231 175.125 175.328 0.046 0.000 0.969 222 H CA -0.592 55.473 56.048 0.028 0.000 1.155 222 H CB 0.629 30.399 29.762 0.014 0.000 1.394 222 H HN -0.088 nan 8.280 nan 0.000 0.570 223 V N 3.398 123.404 119.914 0.153 0.000 2.432 223 V HA 0.107 4.227 4.120 -0.000 0.000 0.271 223 V C -2.029 174.123 176.094 0.098 0.000 1.046 223 V CA -1.921 60.444 62.300 0.108 0.000 0.945 223 V CB 1.110 32.976 31.823 0.072 0.000 0.992 223 V HN 0.066 nan 8.190 nan 0.000 0.471 224 P HA 0.199 nan 4.420 nan 0.000 0.267 224 P C -0.747 176.544 177.300 -0.015 0.000 1.209 224 P CA 0.271 63.382 63.100 0.018 0.000 0.763 224 P CB 0.372 32.069 31.700 -0.005 0.000 0.816 225 L N 3.243 124.463 121.223 -0.005 0.000 2.346 225 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 225 L C -0.413 176.443 176.870 -0.023 0.000 1.007 225 L CA -1.118 53.720 54.840 -0.002 0.000 0.818 225 L CB 2.124 44.225 42.059 0.069 0.000 1.284 225 L HN 0.030 nan 8.230 nan 0.000 0.424 226 V N 1.902 121.800 119.914 -0.026 0.000 2.483 226 V HA 0.310 4.430 4.120 -0.000 0.000 0.297 226 V C -0.257 175.831 176.094 -0.010 0.000 1.027 226 V CA -0.828 61.466 62.300 -0.010 0.000 0.855 226 V CB 1.821 33.671 31.823 0.045 0.000 0.995 226 V HN 0.610 nan 8.190 nan 0.000 0.424 227 K N 5.620 126.001 120.400 -0.031 0.000 2.285 227 K HA 0.473 4.793 4.320 -0.000 0.000 0.286 227 K C -0.845 175.685 176.600 -0.115 0.000 1.072 227 K CA 0.014 56.275 56.287 -0.044 0.000 0.913 227 K CB 0.420 32.899 32.500 -0.035 0.000 1.067 227 K HN 0.636 nan 8.250 nan 0.000 0.479 228 L N 5.240 126.299 121.223 -0.274 0.000 2.281 228 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 228 L C -0.393 176.378 176.870 -0.165 0.000 1.074 228 L CA -1.062 53.445 54.840 -0.556 0.000 0.817 228 L CB 1.199 42.262 42.059 -1.660 0.000 1.168 228 L HN 0.377 nan 8.230 nan 0.000 0.434 229 V N 2.572 122.569 119.914 0.139 0.000 2.539 229 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 229 V C 0.248 176.669 176.094 0.544 0.000 1.045 229 V CA -0.633 61.882 62.300 0.358 0.000 0.945 229 V CB 1.898 33.862 31.823 0.234 0.000 0.993 229 V HN 0.663 nan 8.190 nan 0.000 0.464 230 D N 1.824 122.485 120.400 0.436 0.000 2.411 230 D HA 0.174 4.814 4.640 -0.000 0.000 0.251 230 D C -0.007 176.387 176.300 0.157 0.000 1.201 230 D CA -0.618 53.572 54.000 0.317 0.000 0.996 230 D CB 1.199 42.061 40.800 0.103 0.000 1.101 230 D HN 0.436 nan 8.370 nan 0.000 0.504 231 K N -0.033 120.422 120.400 0.093 0.000 2.419 231 K HA 0.254 4.574 4.320 -0.000 0.000 0.282 231 K C 0.690 177.265 176.600 -0.042 0.000 1.056 231 K CA 0.922 57.201 56.287 -0.014 0.000 1.035 231 K CB -0.222 32.261 32.500 -0.029 0.000 0.921 231 K HN 0.545 nan 8.250 nan 0.000 0.472 232 G N 3.537 112.291 108.800 -0.077 0.000 2.284 232 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.247 232 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.247 232 G C 0.978 175.809 174.900 -0.115 0.000 1.012 232 G CA 0.508 45.556 45.100 -0.087 0.000 0.618 232 G HN 0.695 nan 8.290 nan 0.000 0.521 233 E N 0.124 120.263 120.200 -0.102 0.000 2.204 233 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 233 E C 2.434 178.737 176.600 -0.495 0.000 0.989 233 E CA 1.318 57.620 56.400 -0.164 0.000 0.824 233 E CB -0.162 29.539 29.700 0.001 0.000 0.756 233 E HN 0.590 nan 8.360 nan 0.000 0.477 234 L N 1.226 122.201 121.223 -0.414 0.000 2.013 234 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 234 L C 2.026 178.550 176.870 -0.577 0.000 1.073 234 L CA 1.975 56.477 54.840 -0.563 0.000 0.753 234 L CB -0.688 41.223 42.059 -0.247 0.000 0.890 234 L HN 0.112 nan 8.230 nan 0.000 0.432 235 Q N -0.286 119.322 119.800 -0.320 0.000 2.020 235 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 235 Q C 2.201 178.079 176.000 -0.205 0.000 0.982 235 Q CA 2.037 57.721 55.803 -0.198 0.000 0.838 235 Q CB -0.633 28.033 28.738 -0.120 0.000 0.899 235 Q HN 0.613 nan 8.270 nan 0.000 0.423 236 Q N -0.199 119.469 119.800 -0.220 0.000 2.268 236 Q HA -0.181 4.159 4.340 -0.000 0.000 0.213 236 Q C -0.201 175.807 176.000 0.013 0.000 0.995 236 Q CA 1.235 56.976 55.803 -0.104 0.000 0.901 236 Q CB -0.530 28.168 28.738 -0.068 0.000 0.921 236 Q HN 0.477 nan 8.270 nan 0.000 0.421 237 F N 0.751 120.723 119.950 0.037 0.000 2.458 237 F HA 0.386 4.913 4.527 -0.000 0.000 0.336 237 F C 0.227 176.062 175.800 0.058 0.000 1.114 237 F CA -1.973 56.054 58.000 0.045 0.000 0.987 237 F CB 0.572 39.600 39.000 0.047 0.000 1.130 237 F HN -0.105 nan 8.300 nan 0.000 0.458 238 N N 0.990 119.863 118.700 0.288 0.000 2.240 238 N HA 0.002 4.742 4.740 -0.000 0.000 0.250 238 N C 0.193 175.839 175.510 0.226 0.000 1.316 238 N CA 0.128 53.303 53.050 0.207 0.000 0.894 238 N CB 0.250 38.822 38.487 0.141 0.000 1.101 238 N HN 0.616 nan 8.380 nan 0.000 0.491 239 D N -1.772 118.741 120.400 0.188 0.000 2.149 239 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 239 D C 1.651 178.017 176.300 0.110 0.000 0.972 239 D CA 0.972 55.080 54.000 0.179 0.000 0.835 239 D CB -0.409 40.500 40.800 0.182 0.000 0.966 239 D HN 0.683 nan 8.370 nan 0.000 0.476 240 Q N 0.430 120.282 119.800 0.088 0.000 2.084 240 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 240 Q C 2.155 178.176 176.000 0.034 0.000 0.978 240 Q CA 1.293 57.128 55.803 0.053 0.000 0.844 240 Q CB 0.129 28.896 28.738 0.048 0.000 0.898 240 Q HN 0.006 nan 8.270 nan 0.000 0.426 241 R N 0.353 120.880 120.500 0.045 0.000 2.070 241 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 241 R C 2.321 178.583 176.300 -0.063 0.000 1.137 241 R CA 1.694 57.774 56.100 -0.033 0.000 0.945 241 R CB -0.612 29.664 30.300 -0.040 0.000 0.845 241 R HN 0.342 nan 8.270 nan 0.000 0.430 242 L N 0.582 121.834 121.223 0.049 0.000 2.042 242 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 242 L C 2.416 179.316 176.870 0.049 0.000 1.076 242 L CA 1.333 56.257 54.840 0.139 0.000 0.749 242 L CB -0.623 41.590 42.059 0.257 0.000 0.893 242 L HN 0.145 nan 8.230 nan 0.000 0.432 243 K N 0.690 121.089 120.400 -0.002 0.000 2.074 243 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 243 K C 1.932 178.474 176.600 -0.096 0.000 1.048 243 K CA 1.988 58.236 56.287 -0.064 0.000 0.926 243 K CB -0.406 32.079 32.500 -0.024 0.000 0.713 243 K HN 0.641 nan 8.250 nan 0.000 0.444 244 E N 0.459 120.620 120.200 -0.065 0.000 2.076 244 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 244 E C 2.206 178.693 176.600 -0.188 0.000 0.979 244 E CA 0.642 57.010 56.400 -0.054 0.000 0.807 244 E CB -0.438 29.273 29.700 0.017 0.000 0.761 244 E HN 0.197 nan 8.360 nan 0.000 0.454 245 I N 1.244 121.662 120.570 -0.254 0.000 2.208 245 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 245 I C 2.790 178.491 176.117 -0.693 0.000 1.097 245 I CA 1.314 62.259 61.300 -0.592 0.000 1.363 245 I CB -0.256 37.606 38.000 -0.230 0.000 1.051 245 I HN 0.069 nan 8.210 nan 0.000 0.413 246 R N 1.426 121.724 120.500 -0.337 0.000 2.293 246 R HA -0.122 4.218 4.340 -0.000 0.000 0.219 246 R C 2.219 178.273 176.300 -0.410 0.000 1.091 246 R CA 1.538 57.345 56.100 -0.488 0.000 1.004 246 R CB -0.535 29.345 30.300 -0.700 0.000 0.865 246 R HN 0.492 nan 8.270 nan 0.000 0.469 247 S N -1.074 114.413 115.700 -0.355 0.000 2.489 247 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 247 S C 1.338 175.808 174.600 -0.217 0.000 0.995 247 S CA 0.659 58.745 58.200 -0.191 0.000 0.934 247 S CB -0.377 62.797 63.200 -0.043 0.000 0.771 247 S HN 0.622 nan 8.310 nan 0.000 0.522 248 Y N -0.382 119.723 120.300 -0.325 0.000 2.425 248 Y HA 0.778 5.328 4.550 0.000 0.000 0.261 248 Y C 0.425 176.067 175.900 -0.431 0.000 1.084 248 Y CA -0.852 56.840 58.100 -0.680 0.000 1.248 248 Y CB -0.011 38.139 38.460 -0.518 0.000 1.270 248 Y HN 0.345 nan 8.280 nan 0.000 0.524 249 A N 1.258 123.836 122.820 -0.404 0.000 2.330 249 A HA 0.574 4.894 4.320 -0.000 0.000 0.313 249 A C 0.174 177.693 177.584 -0.108 0.000 1.124 249 A CA -0.546 51.393 52.037 -0.164 0.000 0.774 249 A CB 0.772 19.702 19.000 -0.116 0.000 1.198 249 A HN 0.377 nan 8.150 nan 0.000 0.465 250 I N 2.311 122.832 120.570 -0.082 0.000 2.617 250 I HA 0.206 4.376 4.170 -0.000 0.000 0.256 250 I C 0.969 177.104 176.117 0.030 0.000 1.167 250 I CA 1.154 62.390 61.300 -0.106 0.000 1.469 250 I CB -0.112 37.806 38.000 -0.136 0.000 1.098 250 I HN 0.575 nan 8.210 nan 0.000 0.436 251 G N 0.222 109.050 108.800 0.046 0.000 2.498 251 G HA2 0.583 4.543 3.960 -0.000 0.000 0.312 251 G HA3 0.583 4.543 3.960 -0.000 0.000 0.312 251 G C -1.984 172.893 174.900 -0.038 0.000 1.230 251 G CA -0.481 44.631 45.100 0.020 0.000 0.968 251 G HN 0.081 nan 8.290 nan 0.000 0.481 252 L N 0.828 121.935 121.223 -0.193 0.000 2.409 252 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 252 L C 0.159 176.963 176.870 -0.109 0.000 0.980 252 L CA -0.514 54.133 54.840 -0.322 0.000 0.826 252 L CB 2.086 43.634 42.059 -0.852 0.000 1.268 252 L HN 0.668 nan 8.230 nan 0.000 0.407 253 G N 5.623 114.422 108.800 -0.001 0.000 3.205 253 G HA2 0.565 4.525 3.960 -0.000 0.000 0.343 253 G HA3 0.565 4.525 3.960 -0.000 0.000 0.343 253 G C -2.961 172.076 174.900 0.229 0.000 1.305 253 G CA -0.972 44.229 45.100 0.168 0.000 1.120 253 G HN 0.419 nan 8.290 nan 0.000 0.472 254 P HA 0.220 nan 4.420 nan 0.000 0.281 254 P C -0.658 176.593 177.300 -0.082 0.000 1.264 254 P CA -0.589 62.607 63.100 0.159 0.000 0.824 254 P CB 1.926 33.642 31.700 0.026 0.000 1.092 255 D N 0.974 121.151 120.400 -0.371 0.000 2.458 255 D HA -0.105 4.535 4.640 -0.000 0.000 0.243 255 D C 1.091 177.125 176.300 -0.443 0.000 1.146 255 D CA 0.051 53.482 54.000 -0.949 0.000 0.877 255 D CB 0.358 40.828 40.800 -0.551 0.000 1.176 255 D HN 0.393 nan 8.370 nan 0.000 0.461 256 Y N 1.994 122.049 120.300 -0.409 0.000 2.315 256 Y HA -0.234 4.315 4.550 -0.000 0.000 0.288 256 Y C 2.105 177.950 175.900 -0.091 0.000 1.154 256 Y CA 1.806 59.804 58.100 -0.169 0.000 1.229 256 Y CB -1.085 37.293 38.460 -0.136 0.000 0.980 256 Y HN 0.370 nan 8.280 nan 0.000 0.540 257 T N -3.068 111.005 114.554 -0.802 0.000 2.962 257 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 257 T C 1.142 175.712 174.700 -0.216 0.000 1.088 257 T CA 1.240 63.006 62.100 -0.557 0.000 1.127 257 T CB -0.452 68.053 68.868 -0.605 0.000 0.883 257 T HN 0.438 nan 8.240 nan 0.000 0.493 258 D N 0.788 121.080 120.400 -0.181 0.000 2.355 258 D HA 0.220 4.860 4.640 -0.000 0.000 0.218 258 D C 0.596 176.880 176.300 -0.028 0.000 1.004 258 D CA 0.108 54.047 54.000 -0.101 0.000 0.880 258 D CB 0.074 40.803 40.800 -0.118 0.000 0.911 258 D HN 0.440 nan 8.370 nan 0.000 0.528 259 L N 0.856 122.103 121.223 0.041 0.000 2.395 259 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 259 L C 0.694 177.679 176.870 0.191 0.000 1.133 259 L CA -0.018 54.904 54.840 0.137 0.000 0.812 259 L CB 1.319 43.528 42.059 0.251 0.000 1.125 259 L HN -0.046 nan 8.230 nan 0.000 0.452 260 T N -2.729 111.823 114.554 -0.003 0.000 2.894 260 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 260 T C 0.446 174.695 174.700 -0.751 0.000 1.208 260 T CA -0.807 61.090 62.100 -0.338 0.000 1.016 260 T CB 1.764 70.533 68.868 -0.164 0.000 1.192 260 T HN 0.707 nan 8.240 nan 0.000 0.491 261 E N 0.706 120.111 120.200 -1.325 0.000 2.147 261 E HA -0.353 3.997 4.350 -0.000 0.000 0.199 261 E C 1.755 178.263 176.600 -0.154 0.000 1.005 261 E CA 2.512 58.474 56.400 -0.731 0.000 0.810 261 E CB -0.076 29.367 29.700 -0.427 0.000 0.736 261 E HN 0.759 nan 8.360 nan 0.000 0.460 262 Q N 0.872 120.565 119.800 -0.178 0.000 1.990 262 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 262 Q C 1.826 177.869 176.000 0.072 0.000 0.980 262 Q CA 1.893 57.660 55.803 -0.060 0.000 0.832 262 Q CB -0.846 27.843 28.738 -0.082 0.000 0.897 262 Q HN 0.351 nan 8.270 nan 0.000 0.427 263 N N 0.432 119.155 118.700 0.038 0.000 2.149 263 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 263 N C 1.452 177.041 175.510 0.131 0.000 1.019 263 N CA 2.018 55.135 53.050 0.111 0.000 0.857 263 N CB -1.139 37.382 38.487 0.055 0.000 0.997 263 N HN 0.308 nan 8.380 nan 0.000 0.426 264 T N -0.047 114.564 114.554 0.096 0.000 2.684 264 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 264 T C 1.365 176.081 174.700 0.028 0.000 1.036 264 T CA 1.775 63.923 62.100 0.081 0.000 1.148 264 T CB -0.508 68.454 68.868 0.157 0.000 0.863 264 T HN 0.390 nan 8.240 nan 0.000 0.436 265 H N -0.299 118.799 119.070 0.046 0.000 2.321 265 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 265 H C 2.231 177.639 175.328 0.132 0.000 1.087 265 H CA 1.753 57.884 56.048 0.139 0.000 1.319 265 H CB -0.441 29.495 29.762 0.290 0.000 1.379 265 H HN 0.393 nan 8.280 nan 0.000 0.501 266 H N 0.505 119.679 119.070 0.174 0.000 2.290 266 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 266 H C 2.156 177.530 175.328 0.078 0.000 1.087 266 H CA 1.829 57.952 56.048 0.125 0.000 1.291 266 H CB -0.589 29.232 29.762 0.099 0.000 1.369 266 H HN 0.254 nan 8.280 nan 0.000 0.492 267 L N -0.043 121.151 121.223 -0.049 0.000 2.012 267 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 267 L C 2.633 179.446 176.870 -0.094 0.000 1.073 267 L CA 1.518 56.334 54.840 -0.039 0.000 0.748 267 L CB -0.449 41.595 42.059 -0.025 0.000 0.891 267 L HN 0.198 nan 8.230 nan 0.000 0.431 268 K N -0.002 120.177 120.400 -0.367 0.000 2.103 268 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 268 K C 1.690 177.880 176.600 -0.684 0.000 1.048 268 K CA 1.336 57.109 56.287 -0.856 0.000 0.930 268 K CB -0.565 30.682 32.500 -2.087 0.000 0.716 268 K HN 0.390 nan 8.250 nan 0.000 0.444 269 D N 0.697 120.964 120.400 -0.222 0.000 2.144 269 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 269 D C 1.738 178.050 176.300 0.021 0.000 0.978 269 D CA 0.675 54.767 54.000 0.154 0.000 0.833 269 D CB 0.016 40.989 40.800 0.288 0.000 0.961 269 D HN 0.165 nan 8.370 nan 0.000 0.470 270 L N -0.086 121.076 121.223 -0.101 0.000 2.675 270 L HA 0.068 4.408 4.340 -0.000 0.000 0.238 270 L C 1.498 178.208 176.870 -0.267 0.000 1.155 270 L CA 0.442 55.175 54.840 -0.178 0.000 0.881 270 L CB -0.299 41.624 42.059 -0.227 0.000 1.008 270 L HN 0.131 nan 8.230 nan 0.000 0.443 271 G N -1.064 107.655 108.800 -0.135 0.000 2.157 271 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 271 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 271 G C 0.165 175.050 174.900 -0.025 0.000 0.979 271 G CA -0.454 44.663 45.100 0.029 0.000 0.650 271 G HN 0.142 nan 8.290 nan 0.000 0.529 272 F N 0.329 120.231 119.950 -0.081 0.000 2.403 272 F HA 0.656 5.183 4.527 0.000 0.000 0.320 272 F C 1.267 176.981 175.800 -0.143 0.000 1.176 272 F CA -0.600 57.319 58.000 -0.135 0.000 1.206 272 F CB 0.622 39.526 39.000 -0.160 0.000 1.235 272 F HN -0.035 nan 8.300 nan 0.000 0.565 273 I N 2.074 122.709 120.570 0.108 0.000 2.404 273 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 273 I C -1.146 174.884 176.117 -0.145 0.000 0.992 273 I CA -0.801 60.468 61.300 -0.051 0.000 1.149 273 I CB 1.655 39.579 38.000 -0.126 0.000 1.315 273 I HN 0.062 nan 8.210 nan 0.000 0.446 274 V N 5.902 125.756 119.914 -0.100 0.000 2.417 274 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 274 V C -0.551 175.638 176.094 0.158 0.000 1.024 274 V CA -0.544 61.732 62.300 -0.040 0.000 0.861 274 V CB 1.280 33.104 31.823 0.002 0.000 0.985 274 V HN 0.669 nan 8.190 nan 0.000 0.436 275 H N 5.188 124.330 119.070 0.119 0.000 2.569 275 H HA 0.287 4.843 4.556 -0.000 0.000 0.247 275 H C -2.595 172.914 175.328 0.302 0.000 1.346 275 H CA -1.872 54.257 56.048 0.135 0.000 1.502 275 H CB 1.745 31.526 29.762 0.032 0.000 1.512 275 H HN 0.490 nan 8.280 nan 0.000 0.502 276 P HA -0.094 nan 4.420 nan 0.000 0.269 276 P C -0.813 176.704 177.300 0.361 0.000 1.215 276 P CA 0.069 63.325 63.100 0.261 0.000 0.780 276 P CB 0.889 32.696 31.700 0.178 0.000 0.898 277 Y N -2.215 118.167 120.300 0.137 0.000 2.409 277 Y HA 0.521 5.071 4.550 -0.000 0.000 0.339 277 Y C 0.220 176.128 175.900 0.014 0.000 1.033 277 Y CA -1.103 56.987 58.100 -0.016 0.000 1.094 277 Y CB 0.033 38.201 38.460 -0.487 0.000 1.210 277 Y HN 0.479 nan 8.280 nan 0.000 0.456 278 T N 1.546 116.116 114.554 0.027 0.000 3.318 278 T HA -0.102 4.248 4.350 -0.000 0.000 0.428 278 T C -0.643 173.992 174.700 -0.109 0.000 0.768 278 T CA 0.482 62.518 62.100 -0.106 0.000 2.218 278 T CB -2.425 66.352 68.868 -0.152 0.000 1.689 278 T HN 0.708 nan 8.240 nan 0.000 0.671 279 V N 3.005 122.759 119.914 -0.267 0.000 2.333 279 V HA 0.368 4.488 4.120 -0.000 0.000 0.274 279 V C 0.922 176.882 176.094 -0.223 0.000 1.028 279 V CA -0.692 61.306 62.300 -0.504 0.000 0.851 279 V CB 1.500 32.993 31.823 -0.550 0.000 1.000 279 V HN 0.653 nan 8.190 nan 0.000 0.456 280 N N 2.227 120.861 118.700 -0.110 0.000 2.171 280 N HA 0.114 4.854 4.740 -0.000 0.000 0.212 280 N C 0.084 175.605 175.510 0.019 0.000 1.184 280 N CA -0.099 53.017 53.050 0.109 0.000 0.888 280 N CB 1.060 39.748 38.487 0.334 0.000 1.038 280 N HN 0.561 nan 8.380 nan 0.000 0.517 281 E N 1.002 121.159 120.200 -0.072 0.000 2.134 281 E HA 0.222 4.572 4.350 -0.000 0.000 0.278 281 E C 0.804 177.362 176.600 -0.069 0.000 0.959 281 E CA -0.303 56.056 56.400 -0.069 0.000 0.783 281 E CB 1.931 31.598 29.700 -0.055 0.000 1.095 281 E HN -0.034 nan 8.360 nan 0.000 0.399 282 K N 1.742 122.112 120.400 -0.050 0.000 2.089 282 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 282 K C 1.699 178.269 176.600 -0.050 0.000 1.048 282 K CA 1.662 57.926 56.287 -0.038 0.000 0.926 282 K CB -0.023 32.452 32.500 -0.040 0.000 0.714 282 K HN 0.492 nan 8.250 nan 0.000 0.448 283 A N 2.127 124.917 122.820 -0.049 0.000 1.865 283 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 283 A C 1.796 179.340 177.584 -0.066 0.000 1.191 283 A CA 2.068 54.077 52.037 -0.046 0.000 0.623 283 A CB -0.487 18.497 19.000 -0.027 0.000 0.826 283 A HN 0.269 nan 8.150 nan 0.000 0.444 284 D N -0.416 119.934 120.400 -0.084 0.000 2.117 284 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 284 D C 2.106 178.313 176.300 -0.154 0.000 0.987 284 D CA 1.537 55.460 54.000 -0.127 0.000 0.829 284 D CB -0.354 40.318 40.800 -0.214 0.000 0.961 284 D HN 0.519 nan 8.370 nan 0.000 0.460 285 M N 0.203 119.734 119.600 -0.115 0.000 2.073 285 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 285 M C 2.382 178.650 176.300 -0.053 0.000 1.070 285 M CA 1.159 56.448 55.300 -0.019 0.000 1.103 285 M CB -0.375 32.295 32.600 0.116 0.000 1.321 285 M HN 0.022 nan 8.290 nan 0.000 0.405 286 L N 0.333 121.502 121.223 -0.090 0.000 2.017 286 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 286 L C 2.597 179.392 176.870 -0.124 0.000 1.073 286 L CA 1.871 56.643 54.840 -0.114 0.000 0.745 286 L CB -0.642 41.365 42.059 -0.087 0.000 0.894 286 L HN 0.186 nan 8.230 nan 0.000 0.432 287 R N -0.533 119.872 120.500 -0.158 0.000 2.097 287 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 287 R C 2.326 178.320 176.300 -0.511 0.000 1.135 287 R CA 2.414 58.349 56.100 -0.276 0.000 0.934 287 R CB -0.594 29.534 30.300 -0.287 0.000 0.846 287 R HN 0.450 nan 8.270 nan 0.000 0.431 288 L N 0.620 121.565 121.223 -0.462 0.000 2.013 288 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 288 L C 2.242 179.091 176.870 -0.034 0.000 1.073 288 L CA 1.974 56.602 54.840 -0.354 0.000 0.753 288 L CB -0.719 41.265 42.059 -0.125 0.000 0.890 288 L HN 0.423 nan 8.230 nan 0.000 0.432 289 N N -0.256 118.445 118.700 0.002 0.000 2.149 289 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 289 N C 1.772 177.435 175.510 0.255 0.000 1.019 289 N CA 1.063 54.190 53.050 0.129 0.000 0.857 289 N CB -0.007 38.300 38.487 -0.300 0.000 0.997 289 N HN 0.367 nan 8.380 nan 0.000 0.426 290 K N 0.097 120.579 120.400 0.138 0.000 2.097 290 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 290 K C 1.529 178.377 176.600 0.412 0.000 1.050 290 K CA 0.925 57.352 56.287 0.233 0.000 0.938 290 K CB -0.139 32.462 32.500 0.167 0.000 0.718 290 K HN 0.237 nan 8.250 nan 0.000 0.442 291 Y N -0.002 120.435 120.300 0.229 0.000 2.207 291 Y HA -0.146 4.404 4.550 0.000 0.000 0.287 291 Y C 1.989 178.038 175.900 0.248 0.000 1.156 291 Y CA 1.378 59.641 58.100 0.270 0.000 1.182 291 Y CB -0.497 38.087 38.460 0.207 0.000 0.979 291 Y HN 0.383 nan 8.280 nan 0.000 0.521 292 G N -1.135 107.901 108.800 0.392 0.000 2.234 292 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.153 292 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.153 292 G C 0.173 175.198 174.900 0.208 0.000 1.013 292 G CA -0.108 45.163 45.100 0.284 0.000 0.712 292 G HN 0.393 nan 8.290 nan 0.000 0.491 293 V N -1.640 118.439 119.914 0.275 0.000 3.524 293 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 293 V C 0.849 177.123 176.094 0.299 0.000 1.130 293 V CA 1.119 63.571 62.300 0.252 0.000 1.225 293 V CB 0.855 32.842 31.823 0.275 0.000 1.056 293 V HN 0.132 nan 8.190 nan 0.000 0.495 294 D N 1.100 121.678 120.400 0.297 0.000 2.398 294 D HA 0.432 5.072 4.640 -0.000 0.000 0.210 294 D C 0.653 177.161 176.300 0.346 0.000 1.094 294 D CA 1.178 55.338 54.000 0.266 0.000 0.839 294 D CB 1.066 42.034 40.800 0.281 0.000 0.963 294 D HN 1.131 nan 8.370 nan 0.000 0.506 295 G N 0.339 109.358 108.800 0.365 0.000 2.356 295 G HA2 0.328 4.288 3.960 -0.000 0.000 0.288 295 G HA3 0.328 4.288 3.960 -0.000 0.000 0.288 295 G C -1.567 173.238 174.900 -0.159 0.000 1.302 295 G CA -0.218 44.965 45.100 0.138 0.000 0.887 295 G HN 0.270 nan 8.290 nan 0.000 0.521 296 V N -3.077 116.527 119.914 -0.517 0.000 3.216 296 V HA 0.871 4.991 4.120 -0.000 0.000 0.302 296 V C -1.057 174.713 176.094 -0.539 0.000 1.286 296 V CA -1.472 60.541 62.300 -0.478 0.000 1.048 296 V CB 1.659 33.121 31.823 -0.602 0.000 1.081 296 V HN 1.016 nan 8.190 nan 0.000 0.442 297 F N 1.273 121.033 119.950 -0.316 0.000 2.394 297 F HA 0.796 5.323 4.527 -0.000 0.000 0.340 297 F C 0.713 176.340 175.800 -0.289 0.000 1.105 297 F CA 0.354 58.185 58.000 -0.282 0.000 1.124 297 F CB 1.832 40.675 39.000 -0.261 0.000 1.145 297 F HN 0.911 nan 8.300 nan 0.000 0.505 298 T N 1.907 116.423 114.554 -0.064 0.000 2.889 298 T HA 0.242 4.592 4.350 -0.000 0.000 0.315 298 T C 0.016 174.647 174.700 -0.115 0.000 1.291 298 T CA -0.842 61.197 62.100 -0.102 0.000 1.028 298 T CB 1.027 69.817 68.868 -0.129 0.000 1.235 298 T HN 0.538 nan 8.240 nan 0.000 0.491 299 N N 1.649 120.188 118.700 -0.269 0.000 2.336 299 N HA 0.167 4.907 4.740 -0.000 0.000 0.189 299 N C -0.772 174.043 175.510 -1.160 0.000 1.113 299 N CA 0.372 53.034 53.050 -0.647 0.000 0.858 299 N CB 0.144 38.169 38.487 -0.769 0.000 0.970 299 N HN 0.488 nan 8.380 nan 0.000 0.471 300 F N -0.041 119.793 119.950 -0.193 0.000 2.660 300 F HA 0.438 4.965 4.527 -0.000 0.000 0.352 300 F C 1.135 176.937 175.800 0.003 0.000 1.257 300 F CA -1.084 56.818 58.000 -0.164 0.000 1.200 300 F CB 0.539 39.460 39.000 -0.131 0.000 1.473 300 F HN -0.161 nan 8.300 nan 0.000 0.561 301 A N 0.825 123.716 122.820 0.118 0.000 1.892 301 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 301 A C 2.088 179.779 177.584 0.178 0.000 1.188 301 A CA 2.616 54.733 52.037 0.133 0.000 0.631 301 A CB -0.581 18.473 19.000 0.091 0.000 0.822 301 A HN 0.646 nan 8.150 nan 0.000 0.447 302 D N 0.037 120.561 120.400 0.207 0.000 2.104 302 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 302 D C 1.669 178.047 176.300 0.130 0.000 0.994 302 D CA 1.816 55.906 54.000 0.151 0.000 0.830 302 D CB -0.639 40.252 40.800 0.152 0.000 0.959 302 D HN 0.544 nan 8.370 nan 0.000 0.452 303 K N -0.890 119.617 120.400 0.180 0.000 2.074 303 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 303 K C 2.231 178.894 176.600 0.105 0.000 1.048 303 K CA 1.391 57.748 56.287 0.116 0.000 0.926 303 K CB -0.444 32.123 32.500 0.111 0.000 0.713 303 K HN 0.174 nan 8.250 nan 0.000 0.444 304 Y N 2.088 122.390 120.300 0.002 0.000 2.220 304 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 304 Y C 1.785 177.649 175.900 -0.060 0.000 1.129 304 Y CA 1.389 59.458 58.100 -0.051 0.000 1.161 304 Y CB 0.075 38.502 38.460 -0.054 0.000 0.997 304 Y HN -0.093 nan 8.280 nan 0.000 0.522 305 K N 0.006 120.379 120.400 -0.045 0.000 2.147 305 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 305 K C 1.919 178.429 176.600 -0.150 0.000 1.049 305 K CA 1.779 57.991 56.287 -0.125 0.000 0.936 305 K CB -0.115 32.373 32.500 -0.021 0.000 0.722 305 K HN 0.465 nan 8.250 nan 0.000 0.446 306 E N 0.335 120.476 120.200 -0.098 0.000 2.072 306 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 306 E C 1.961 178.476 176.600 -0.142 0.000 0.985 306 E CA 1.027 57.373 56.400 -0.089 0.000 0.801 306 E CB 0.039 29.712 29.700 -0.045 0.000 0.750 306 E HN 0.007 nan 8.360 nan 0.000 0.452 307 V N 1.574 121.375 119.914 -0.189 0.000 2.568 307 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 307 V C 2.100 177.990 176.094 -0.340 0.000 1.072 307 V CA 1.421 63.578 62.300 -0.237 0.000 1.084 307 V CB -0.434 31.243 31.823 -0.243 0.000 0.676 307 V HN 0.279 nan 8.190 nan 0.000 0.469 308 I N -0.374 119.935 120.570 -0.436 0.000 2.333 308 I HA -0.165 4.005 4.170 -0.000 0.000 0.246 308 I C 2.530 178.532 176.117 -0.190 0.000 1.106 308 I CA 1.252 62.307 61.300 -0.409 0.000 1.411 308 I CB -0.450 37.306 38.000 -0.406 0.000 1.082 308 I HN 0.228 nan 8.210 nan 0.000 0.420 309 K N 1.549 121.860 120.400 -0.148 0.000 2.152 309 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 309 K C 0.594 177.154 176.600 -0.068 0.000 1.048 309 K CA 1.265 57.503 56.287 -0.083 0.000 0.933 309 K CB 0.132 32.590 32.500 -0.070 0.000 0.721 309 K HN 0.380 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.148 120.200 -0.087 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 310 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440