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 1spx_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRFAEKVAII TGSSNGIGRA TAVLFAREGA KVTITGRHAE RLEETRQQIL DATA SEQUENCE AAGVSEQNVN SVVADVTTDA GQDEILSTTL GKFGKLDILV NNAGXXXXXX DATA SEQUENCE XXXXXXXQSI ESYDATLNLN LRSVIALTKK AVPHLSSTKG EIVNISSIAS DATA SEQUENCE GLHATPDFPY YSIAKAAIDQ YTRNTAIDLI QHGIRVNSIS PGLVATGXXX DATA SEQUENCE XXXXXXXXXX XFYSTMATMK ECVPAGVMGQ PQDIAEVIAF LADRKTSSYI DATA SEQUENCE IGHQLVVDGG SSLI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.617 174.700 -0.138 0.000 1.109 2 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 3 R N 0.173 120.513 120.500 -0.267 0.000 2.694 3 R HA 0.513 4.853 4.340 0.000 0.000 0.268 3 R C -0.553 175.477 176.300 -0.450 0.000 1.061 3 R CA -0.303 55.510 56.100 -0.479 0.000 1.133 3 R CB -0.350 29.464 30.300 -0.809 0.000 1.020 3 R HN 0.678 nan 8.270 nan 0.000 0.475 4 F N -2.453 117.447 119.950 -0.084 0.000 2.582 4 F HA -0.201 4.326 4.527 -0.000 0.000 0.350 4 F C 0.426 176.198 175.800 -0.046 0.000 0.615 4 F CA 0.328 58.286 58.000 -0.069 0.000 1.488 4 F CB -2.151 36.779 39.000 -0.116 0.000 1.958 4 F HN 0.884 nan 8.300 nan 0.000 0.294 5 A N 0.689 123.555 122.820 0.077 0.000 2.488 5 A HA 0.473 4.793 4.320 0.000 0.000 0.249 5 A C 1.258 178.866 177.584 0.040 0.000 1.083 5 A CA 0.844 52.905 52.037 0.040 0.000 0.768 5 A CB -0.029 18.973 19.000 0.004 0.000 1.017 5 A HN 0.546 nan 8.150 nan 0.000 0.496 6 E N -0.571 119.643 120.200 0.023 0.000 3.413 6 E HA -0.150 4.200 4.350 0.000 0.000 0.300 6 E C -0.419 176.197 176.600 0.026 0.000 0.891 6 E CA 0.959 57.369 56.400 0.017 0.000 1.050 6 E CB -0.978 28.735 29.700 0.021 0.000 1.534 6 E HN 0.632 nan 8.360 nan 0.000 0.436 7 K N 0.505 120.930 120.400 0.041 0.000 2.156 7 K HA 0.579 4.899 4.320 0.000 0.000 0.254 7 K C -0.156 176.429 176.600 -0.025 0.000 0.950 7 K CA -0.714 55.605 56.287 0.053 0.000 0.849 7 K CB 2.229 34.820 32.500 0.151 0.000 1.100 7 K HN -0.090 nan 8.250 nan 0.000 0.434 8 V N 1.274 121.169 119.914 -0.031 0.000 2.448 8 V HA 0.659 4.779 4.120 0.000 0.000 0.295 8 V C -0.451 175.615 176.094 -0.046 0.000 1.025 8 V CA -0.983 61.261 62.300 -0.094 0.000 0.859 8 V CB 1.531 33.338 31.823 -0.027 0.000 0.988 8 V HN 0.865 nan 8.190 nan 0.000 0.431 9 A N 5.566 128.337 122.820 -0.082 0.000 2.386 9 A HA 0.912 5.232 4.320 0.000 0.000 0.311 9 A C -0.961 176.568 177.584 -0.093 0.000 1.068 9 A CA -0.590 51.385 52.037 -0.103 0.000 0.743 9 A CB 1.243 20.123 19.000 -0.201 0.000 1.258 9 A HN 0.755 nan 8.150 nan 0.000 0.429 10 I N 2.914 123.427 120.570 -0.094 0.000 2.354 10 I HA 0.353 4.523 4.170 0.000 0.000 0.292 10 I C -0.886 175.148 176.117 -0.138 0.000 0.989 10 I CA -0.511 60.745 61.300 -0.073 0.000 1.188 10 I CB 1.451 39.429 38.000 -0.037 0.000 1.342 10 I HN 0.391 nan 8.210 nan 0.000 0.457 11 I N 5.644 126.132 120.570 -0.136 0.000 2.420 11 I HA 0.218 4.388 4.170 0.000 0.000 0.282 11 I C 0.503 176.562 176.117 -0.096 0.000 1.019 11 I CA -0.430 60.772 61.300 -0.162 0.000 1.130 11 I CB 1.245 39.118 38.000 -0.212 0.000 1.262 11 I HN 0.526 nan 8.210 nan 0.000 0.454 12 T N 0.606 115.112 114.554 -0.079 0.000 2.849 12 T HA 0.503 4.853 4.350 0.000 0.000 0.284 12 T C 1.168 175.839 174.700 -0.049 0.000 1.004 12 T CA 0.116 62.183 62.100 -0.056 0.000 1.021 12 T CB 1.490 70.330 68.868 -0.047 0.000 1.013 12 T HN 1.053 nan 8.240 nan 0.000 0.527 13 G N 0.931 109.708 108.800 -0.039 0.000 2.283 13 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 13 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 13 G C 0.574 175.460 174.900 -0.022 0.000 1.029 13 G CA 0.469 45.553 45.100 -0.026 0.000 0.840 13 G HN 1.578 nan 8.290 nan 0.000 0.505 14 S N -0.699 114.983 115.700 -0.029 0.000 2.660 14 S HA 0.336 4.806 4.470 0.000 0.000 0.227 14 S C 1.892 176.489 174.600 -0.005 0.000 0.948 14 S CA 0.832 59.017 58.200 -0.025 0.000 0.948 14 S CB 0.490 63.665 63.200 -0.042 0.000 0.779 14 S HN 1.364 nan 8.310 nan 0.000 0.487 15 S N 1.674 117.378 115.700 0.006 0.000 2.593 15 S HA 0.121 4.591 4.470 0.000 0.000 0.217 15 S C 0.492 175.112 174.600 0.033 0.000 0.966 15 S CA -0.267 57.949 58.200 0.026 0.000 0.914 15 S CB -0.555 62.673 63.200 0.047 0.000 0.776 15 S HN 0.799 nan 8.310 nan 0.000 0.523 16 N N -1.023 117.692 118.700 0.024 0.000 3.116 16 N HA 0.341 5.081 4.740 0.000 0.000 0.244 16 N C 0.711 176.231 175.510 0.017 0.000 1.485 16 N CA -0.118 52.946 53.050 0.024 0.000 0.884 16 N CB 0.380 38.886 38.487 0.031 0.000 1.415 16 N HN 0.284 nan 8.380 nan 0.000 0.524 17 G N 0.915 109.725 108.800 0.017 0.000 2.685 17 G HA2 -0.370 3.590 3.960 0.000 0.000 0.357 17 G HA3 -0.370 3.590 3.960 0.000 0.000 0.357 17 G C 1.145 176.056 174.900 0.018 0.000 1.272 17 G CA 1.572 46.682 45.100 0.016 0.000 0.972 17 G HN 0.606 nan 8.290 nan 0.000 0.550 18 I N 1.843 122.423 120.570 0.017 0.000 2.091 18 I HA -0.193 3.977 4.170 0.000 0.000 0.239 18 I C 3.243 179.366 176.117 0.010 0.000 1.061 18 I CA 2.517 63.829 61.300 0.020 0.000 1.317 18 I CB -2.126 35.886 38.000 0.020 0.000 1.031 18 I HN 0.640 nan 8.210 nan 0.000 0.401 19 G N 0.257 109.054 108.800 -0.004 0.000 2.469 19 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 19 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 19 G C 1.933 176.820 174.900 -0.022 0.000 1.150 19 G CA 1.132 46.216 45.100 -0.027 0.000 0.763 19 G HN 0.339 nan 8.290 nan 0.000 0.561 20 R N 0.526 121.026 120.500 -0.000 0.000 2.066 20 R HA 0.092 4.432 4.340 0.000 0.000 0.232 20 R C 2.876 179.190 176.300 0.023 0.000 1.131 20 R CA 1.606 57.711 56.100 0.010 0.000 0.955 20 R CB -0.470 29.840 30.300 0.017 0.000 0.851 20 R HN 0.262 nan 8.270 nan 0.000 0.432 21 A N -0.353 122.487 122.820 0.033 0.000 1.933 21 A HA -0.126 4.194 4.320 0.000 0.000 0.218 21 A C 2.136 179.769 177.584 0.083 0.000 1.175 21 A CA 1.982 54.051 52.037 0.055 0.000 0.628 21 A CB -0.837 18.197 19.000 0.055 0.000 0.814 21 A HN 0.482 nan 8.150 nan 0.000 0.444 22 T N 0.250 114.841 114.554 0.062 0.000 2.777 22 T HA 0.004 4.354 4.350 0.000 0.000 0.266 22 T C 2.245 176.988 174.700 0.072 0.000 1.040 22 T CA 1.498 63.649 62.100 0.085 0.000 1.141 22 T CB -0.430 68.401 68.868 -0.061 0.000 0.868 22 T HN 0.594 nan 8.240 nan 0.000 0.444 23 A N 1.030 123.841 122.820 -0.016 0.000 1.902 23 A HA -0.054 4.266 4.320 0.000 0.000 0.217 23 A C 2.586 180.216 177.584 0.077 0.000 1.181 23 A CA 1.387 53.416 52.037 -0.014 0.000 0.623 23 A CB -1.034 17.951 19.000 -0.026 0.000 0.818 23 A HN 0.352 nan 8.150 nan 0.000 0.443 24 V N -0.299 119.663 119.914 0.080 0.000 2.343 24 V HA -0.221 3.899 4.120 0.000 0.000 0.247 24 V C 2.482 178.651 176.094 0.125 0.000 1.051 24 V CA 1.921 64.273 62.300 0.087 0.000 1.036 24 V CB -0.803 31.060 31.823 0.067 0.000 0.654 24 V HN 0.585 nan 8.190 nan 0.000 0.451 25 L N -0.457 120.869 121.223 0.172 0.000 1.994 25 L HA -0.117 4.223 4.340 0.000 0.000 0.208 25 L C 2.205 179.211 176.870 0.226 0.000 1.071 25 L CA 2.104 57.059 54.840 0.192 0.000 0.745 25 L CB -0.859 41.337 42.059 0.228 0.000 0.892 25 L HN 0.233 nan 8.230 nan 0.000 0.431 26 F N 0.048 120.019 119.950 0.035 0.000 2.126 26 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 26 F C 2.522 178.341 175.800 0.031 0.000 1.096 26 F CA 1.396 59.396 58.000 -0.000 0.000 1.255 26 F CB -1.322 37.564 39.000 -0.190 0.000 0.997 26 F HN 0.220 nan 8.300 nan 0.000 0.479 27 A N 0.120 123.056 122.820 0.194 0.000 1.877 27 A HA -0.199 4.121 4.320 0.000 0.000 0.216 27 A C 2.299 179.934 177.584 0.086 0.000 1.186 27 A CA 1.625 53.723 52.037 0.101 0.000 0.620 27 A CB -0.693 18.350 19.000 0.071 0.000 0.822 27 A HN 0.325 nan 8.150 nan 0.000 0.443 28 R N -0.230 120.324 120.500 0.090 0.000 2.152 28 R HA -0.068 4.272 4.340 0.000 0.000 0.232 28 R C 1.218 177.554 176.300 0.061 0.000 1.117 28 R CA 1.155 57.294 56.100 0.065 0.000 0.981 28 R CB -0.122 30.215 30.300 0.061 0.000 0.870 28 R HN 0.501 nan 8.270 nan 0.000 0.451 29 E N -0.509 119.747 120.200 0.093 0.000 2.502 29 E HA 0.031 4.381 4.350 0.000 0.000 0.194 29 E C 0.984 177.639 176.600 0.091 0.000 1.062 29 E CA 0.674 57.127 56.400 0.088 0.000 0.867 29 E CB 0.836 30.647 29.700 0.186 0.000 0.888 29 E HN 0.563 nan 8.360 nan 0.000 0.510 30 G N 0.955 109.804 108.800 0.081 0.000 2.176 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 30 G C 0.520 175.452 174.900 0.054 0.000 0.986 30 G CA 0.092 45.225 45.100 0.055 0.000 0.643 30 G HN 0.502 nan 8.290 nan 0.000 0.522 31 A N 0.046 122.921 122.820 0.091 0.000 2.313 31 A HA 0.680 5.000 4.320 0.000 0.000 0.261 31 A C 0.374 177.896 177.584 -0.103 0.000 1.090 31 A CA -0.042 52.014 52.037 0.031 0.000 0.807 31 A CB 0.510 19.563 19.000 0.087 0.000 1.055 31 A HN 0.182 nan 8.150 nan 0.000 0.492 32 K N 1.434 121.671 120.400 -0.272 0.000 2.316 32 K HA 0.432 4.753 4.320 0.000 0.000 0.267 32 K C -0.647 175.600 176.600 -0.589 0.000 1.025 32 K CA -0.313 55.583 56.287 -0.650 0.000 0.896 32 K CB 1.036 32.836 32.500 -1.165 0.000 1.124 32 K HN 0.625 nan 8.250 nan 0.000 0.451 33 V N -0.252 119.494 119.914 -0.280 0.000 2.581 33 V HA 0.576 4.696 4.120 0.000 0.000 0.303 33 V C -0.116 176.061 176.094 0.139 0.000 1.041 33 V CA -0.522 61.741 62.300 -0.061 0.000 0.907 33 V CB 1.883 33.682 31.823 -0.039 0.000 0.994 33 V HN 0.552 nan 8.190 nan 0.000 0.442 34 T N 6.881 121.510 114.554 0.125 0.000 2.756 34 T HA 0.628 4.978 4.350 0.000 0.000 0.290 34 T C -0.048 174.668 174.700 0.027 0.000 0.985 34 T CA -0.159 62.019 62.100 0.129 0.000 0.955 34 T CB 0.433 69.370 68.868 0.115 0.000 0.930 34 T HN 0.870 nan 8.240 nan 0.000 0.451 35 I N 0.957 121.541 120.570 0.023 0.000 2.577 35 I HA 0.911 5.081 4.170 0.000 0.000 0.305 35 I C -0.041 176.070 176.117 -0.011 0.000 0.986 35 I CA -0.611 60.685 61.300 -0.007 0.000 1.189 35 I CB 2.181 40.182 38.000 0.001 0.000 1.355 35 I HN 0.465 nan 8.210 nan 0.000 0.476 36 T N 2.345 116.885 114.554 -0.023 0.000 2.885 36 T HA 0.792 5.142 4.350 0.000 0.000 0.322 36 T C -0.725 173.953 174.700 -0.037 0.000 1.387 36 T CA -0.014 62.069 62.100 -0.029 0.000 1.041 36 T CB 1.656 70.503 68.868 -0.035 0.000 1.287 36 T HN 1.385 nan 8.240 nan 0.000 0.491 37 G N 1.552 110.323 108.800 -0.049 0.000 2.356 37 G HA2 0.372 4.332 3.960 0.000 0.000 0.294 37 G HA3 0.372 4.332 3.960 0.000 0.000 0.294 37 G C -0.176 174.657 174.900 -0.113 0.000 1.423 37 G CA -0.655 44.398 45.100 -0.078 0.000 0.806 37 G HN 0.712 nan 8.290 nan 0.000 0.527 38 R N -0.798 119.567 120.500 -0.225 0.000 2.223 38 R HA 0.108 4.448 4.340 0.000 0.000 0.198 38 R C -0.078 176.087 176.300 -0.225 0.000 0.984 38 R CA 0.270 56.212 56.100 -0.263 0.000 1.018 38 R CB 0.124 30.205 30.300 -0.366 0.000 0.945 38 R HN 0.443 nan 8.270 nan 0.000 0.479 39 H N 0.502 119.568 119.070 -0.007 0.000 2.787 39 H HA 0.266 4.822 4.556 0.000 0.000 0.275 39 H C 0.834 176.159 175.328 -0.005 0.000 1.183 39 H CA -0.447 55.598 56.048 -0.005 0.000 1.290 39 H CB 1.155 30.914 29.762 -0.004 0.000 1.438 39 H HN 0.151 nan 8.280 nan 0.000 0.487 40 A N 3.527 126.403 122.820 0.094 0.000 1.917 40 A HA -0.219 4.101 4.320 0.000 0.000 0.219 40 A C 2.104 179.717 177.584 0.049 0.000 1.182 40 A CA 1.583 53.650 52.037 0.051 0.000 0.633 40 A CB -0.121 18.899 19.000 0.033 0.000 0.819 40 A HN 0.696 nan 8.150 nan 0.000 0.448 41 E N -0.903 119.330 120.200 0.054 0.000 2.106 41 E HA -0.162 4.188 4.350 0.000 0.000 0.192 41 E C 2.283 178.904 176.600 0.035 0.000 0.984 41 E CA 0.771 57.191 56.400 0.033 0.000 0.806 41 E CB -0.178 29.533 29.700 0.018 0.000 0.750 41 E HN 0.373 nan 8.360 nan 0.000 0.458 42 R N 0.595 121.130 120.500 0.057 0.000 2.075 42 R HA -0.082 4.258 4.340 0.000 0.000 0.232 42 R C 2.393 178.720 176.300 0.046 0.000 1.126 42 R CA 0.581 56.712 56.100 0.053 0.000 0.963 42 R CB -0.769 29.584 30.300 0.088 0.000 0.858 42 R HN 0.174 nan 8.270 nan 0.000 0.435 43 L N 1.569 122.822 121.223 0.050 0.000 2.056 43 L HA -0.140 4.200 4.340 0.000 0.000 0.207 43 L C 2.231 179.116 176.870 0.025 0.000 1.078 43 L CA 1.842 56.700 54.840 0.031 0.000 0.749 43 L CB -0.542 41.530 42.059 0.023 0.000 0.901 43 L HN 0.043 nan 8.230 nan 0.000 0.433 44 E N -0.250 119.965 120.200 0.025 0.000 2.153 44 E HA -0.280 4.070 4.350 0.000 0.000 0.194 44 E C 2.061 178.674 176.600 0.020 0.000 0.988 44 E CA 1.314 57.727 56.400 0.021 0.000 0.811 44 E CB -0.153 29.558 29.700 0.018 0.000 0.746 44 E HN 0.535 nan 8.360 nan 0.000 0.466 45 E N -0.531 119.682 120.200 0.021 0.000 2.110 45 E HA -0.136 4.214 4.350 0.000 0.000 0.193 45 E C 1.819 178.432 176.600 0.021 0.000 0.988 45 E CA 1.943 58.354 56.400 0.019 0.000 0.804 45 E CB -0.614 29.097 29.700 0.017 0.000 0.745 45 E HN 0.276 nan 8.360 nan 0.000 0.458 46 T N 0.147 114.714 114.554 0.022 0.000 2.737 46 T HA -0.142 4.208 4.350 0.000 0.000 0.265 46 T C 1.840 176.555 174.700 0.025 0.000 1.038 46 T CA 1.405 63.519 62.100 0.022 0.000 1.144 46 T CB -0.314 68.565 68.868 0.019 0.000 0.866 46 T HN 0.221 nan 8.240 nan 0.000 0.434 47 R N 0.736 121.251 120.500 0.025 0.000 2.083 47 R HA -0.144 4.196 4.340 0.000 0.000 0.237 47 R C 2.479 178.795 176.300 0.027 0.000 1.137 47 R CA 1.384 57.501 56.100 0.028 0.000 0.951 47 R CB -0.156 30.161 30.300 0.027 0.000 0.851 47 R HN 0.272 nan 8.270 nan 0.000 0.434 48 Q N 0.482 120.296 119.800 0.023 0.000 2.135 48 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 48 Q C 2.056 178.070 176.000 0.023 0.000 0.981 48 Q CA 1.655 57.471 55.803 0.022 0.000 0.856 48 Q CB -0.148 28.601 28.738 0.018 0.000 0.902 48 Q HN 0.600 nan 8.270 nan 0.000 0.425 49 Q N -0.240 119.575 119.800 0.024 0.000 2.167 49 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 49 Q C 2.172 178.190 176.000 0.030 0.000 0.970 49 Q CA 0.684 56.503 55.803 0.026 0.000 0.855 49 Q CB 0.021 28.775 28.738 0.027 0.000 0.911 49 Q HN 0.402 nan 8.270 nan 0.000 0.438 50 I N 0.498 121.088 120.570 0.033 0.000 2.202 50 I HA -0.274 3.896 4.170 0.000 0.000 0.242 50 I C 2.157 178.294 176.117 0.034 0.000 1.091 50 I CA 1.013 62.336 61.300 0.037 0.000 1.368 50 I CB -0.234 37.789 38.000 0.040 0.000 1.058 50 I HN 0.194 nan 8.210 nan 0.000 0.410 51 L N 0.694 121.936 121.223 0.031 0.000 2.046 51 L HA -0.203 4.137 4.340 0.000 0.000 0.208 51 L C 2.867 179.752 176.870 0.025 0.000 1.077 51 L CA 1.397 56.254 54.840 0.028 0.000 0.747 51 L CB -0.824 41.251 42.059 0.026 0.000 0.896 51 L HN 0.240 nan 8.230 nan 0.000 0.432 52 A N 0.128 122.962 122.820 0.023 0.000 2.024 52 A HA -0.138 4.182 4.320 0.000 0.000 0.220 52 A C 2.369 179.966 177.584 0.022 0.000 1.164 52 A CA 1.600 53.649 52.037 0.021 0.000 0.643 52 A CB -0.587 18.425 19.000 0.019 0.000 0.806 52 A HN 0.416 nan 8.150 nan 0.000 0.451 53 A N -1.827 121.008 122.820 0.026 0.000 2.239 53 A HA 0.385 4.705 4.320 0.000 0.000 0.209 53 A C 1.792 179.391 177.584 0.025 0.000 1.171 53 A CA 1.265 53.318 52.037 0.027 0.000 0.768 53 A CB -0.945 18.075 19.000 0.034 0.000 0.790 53 A HN 1.898 nan 8.150 nan 0.000 0.478 54 G N -1.856 106.958 108.800 0.023 0.000 2.141 54 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 54 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 54 G C 0.115 175.029 174.900 0.023 0.000 0.984 54 G CA 0.050 45.163 45.100 0.021 0.000 0.660 54 G HN 0.754 nan 8.290 nan 0.000 0.525 55 V N 1.211 121.141 119.914 0.027 0.000 2.583 55 V HA 0.604 4.724 4.120 0.000 0.000 0.287 55 V C 1.349 177.461 176.094 0.030 0.000 1.051 55 V CA 0.328 62.645 62.300 0.029 0.000 1.010 55 V CB 1.625 33.468 31.823 0.034 0.000 0.988 55 V HN 0.657 nan 8.190 nan 0.000 0.478 56 S N 2.519 118.237 115.700 0.030 0.000 2.549 56 S HA 0.021 4.491 4.470 0.000 0.000 0.286 56 S C 1.341 175.969 174.600 0.046 0.000 1.314 56 S CA 0.151 58.372 58.200 0.035 0.000 1.062 56 S CB 0.478 63.699 63.200 0.035 0.000 0.865 56 S HN 0.945 nan 8.310 nan 0.000 0.498 57 E N 3.191 123.419 120.200 0.047 0.000 2.333 57 E HA -0.180 4.170 4.350 0.000 0.000 0.198 57 E C 1.225 177.873 176.600 0.080 0.000 1.007 57 E CA 0.765 57.198 56.400 0.055 0.000 0.845 57 E CB -0.090 29.636 29.700 0.042 0.000 0.766 57 E HN 0.624 nan 8.360 nan 0.000 0.507 58 Q N 0.602 120.452 119.800 0.084 0.000 2.297 58 Q HA -0.026 4.315 4.340 0.000 0.000 0.204 58 Q C 0.787 176.913 176.000 0.211 0.000 0.962 58 Q CA 0.790 56.667 55.803 0.123 0.000 0.879 58 Q CB -0.107 28.689 28.738 0.098 0.000 0.947 58 Q HN 0.370 nan 8.270 nan 0.000 0.462 59 N N -0.316 118.466 118.700 0.137 0.000 2.322 59 N HA 0.052 4.792 4.740 0.000 0.000 0.194 59 N C -0.620 174.964 175.510 0.124 0.000 1.126 59 N CA 0.105 53.196 53.050 0.069 0.000 0.845 59 N CB 0.893 39.369 38.487 -0.019 0.000 0.976 59 N HN -0.085 nan 8.380 nan 0.000 0.475 60 V N 1.061 121.114 119.914 0.232 0.000 2.531 60 V HA 0.335 4.455 4.120 0.000 0.000 0.301 60 V C -0.538 175.701 176.094 0.243 0.000 1.034 60 V CA -1.092 61.338 62.300 0.217 0.000 0.865 60 V CB 1.902 33.789 31.823 0.108 0.000 0.995 60 V HN 0.055 nan 8.190 nan 0.000 0.424 61 N N 2.675 121.524 118.700 0.248 0.000 2.479 61 N HA 0.349 5.089 4.740 0.000 0.000 0.261 61 N C -0.799 174.738 175.510 0.044 0.000 0.979 61 N CA -0.137 52.958 53.050 0.075 0.000 0.930 61 N CB 1.676 40.133 38.487 -0.050 0.000 1.172 61 N HN 0.569 nan 8.380 nan 0.000 0.499 62 S N 2.062 117.771 115.700 0.014 0.000 2.438 62 S HA 0.430 4.900 4.470 0.000 0.000 0.293 62 S C -0.509 174.082 174.600 -0.014 0.000 1.141 62 S CA -0.636 57.567 58.200 0.006 0.000 1.080 62 S CB 0.820 64.025 63.200 0.009 0.000 0.978 62 S HN 0.381 nan 8.310 nan 0.000 0.479 63 V N 4.518 124.421 119.914 -0.017 0.000 2.376 63 V HA 0.301 4.421 4.120 0.000 0.000 0.287 63 V C -0.242 175.835 176.094 -0.028 0.000 1.015 63 V CA -0.763 61.520 62.300 -0.028 0.000 0.834 63 V CB 1.558 33.360 31.823 -0.035 0.000 1.001 63 V HN 0.653 nan 8.190 nan 0.000 0.428 64 V N 4.840 124.738 119.914 -0.027 0.000 2.389 64 V HA 0.827 4.948 4.120 0.000 0.000 0.264 64 V C 0.487 176.558 176.094 -0.038 0.000 1.049 64 V CA 0.335 62.617 62.300 -0.030 0.000 0.932 64 V CB 0.703 32.515 31.823 -0.019 0.000 1.011 64 V HN 1.076 nan 8.190 nan 0.000 0.475 65 A N 3.986 126.776 122.820 -0.050 0.000 2.601 65 A HA 0.586 4.906 4.320 0.000 0.000 0.291 65 A C -1.356 176.189 177.584 -0.064 0.000 1.075 65 A CA -0.652 51.355 52.037 -0.051 0.000 0.671 65 A CB 1.510 20.484 19.000 -0.044 0.000 1.277 65 A HN 0.572 nan 8.150 nan 0.000 0.417 66 D N 1.398 121.763 120.400 -0.058 0.000 2.380 66 D HA 0.227 4.867 4.640 0.000 0.000 0.230 66 D C 0.872 177.139 176.300 -0.054 0.000 1.154 66 D CA 0.140 54.103 54.000 -0.062 0.000 0.859 66 D CB 1.556 42.324 40.800 -0.052 0.000 1.045 66 D HN 0.304 nan 8.370 nan 0.000 0.495 67 V N 3.964 123.844 119.914 -0.057 0.000 3.026 67 V HA -0.175 3.946 4.120 0.000 0.000 0.265 67 V C 2.041 178.106 176.094 -0.049 0.000 1.121 67 V CA 2.486 64.757 62.300 -0.050 0.000 1.142 67 V CB -0.529 31.264 31.823 -0.050 0.000 0.730 67 V HN 0.771 nan 8.190 nan 0.000 0.503 68 T N -2.480 112.044 114.554 -0.050 0.000 3.088 68 T HA 0.027 4.377 4.350 0.000 0.000 0.259 68 T C 0.874 175.548 174.700 -0.044 0.000 1.122 68 T CA 0.671 62.741 62.100 -0.050 0.000 1.095 68 T CB -0.506 68.331 68.868 -0.051 0.000 0.930 68 T HN 0.638 nan 8.240 nan 0.000 0.508 69 T N -0.931 113.599 114.554 -0.040 0.000 2.929 69 T HA 0.395 4.745 4.350 0.000 0.000 0.284 69 T C 0.599 175.281 174.700 -0.031 0.000 1.014 69 T CA -0.496 61.584 62.100 -0.034 0.000 1.051 69 T CB 1.840 70.689 68.868 -0.031 0.000 1.028 69 T HN -0.003 nan 8.240 nan 0.000 0.485 70 D N 1.713 122.098 120.400 -0.026 0.000 2.123 70 D HA -0.097 4.543 4.640 0.000 0.000 0.196 70 D C 2.221 178.508 176.300 -0.021 0.000 0.992 70 D CA 1.829 55.815 54.000 -0.022 0.000 0.833 70 D CB -0.353 40.436 40.800 -0.019 0.000 0.954 70 D HN 0.743 nan 8.370 nan 0.000 0.455 71 A N -0.105 122.702 122.820 -0.022 0.000 1.898 71 A HA 0.051 4.371 4.320 0.000 0.000 0.216 71 A C 2.356 179.924 177.584 -0.027 0.000 1.181 71 A CA 1.869 53.892 52.037 -0.023 0.000 0.620 71 A CB -1.262 17.725 19.000 -0.022 0.000 0.819 71 A HN 0.363 nan 8.150 nan 0.000 0.442 72 G N -0.716 108.066 108.800 -0.030 0.000 2.421 72 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 72 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 72 G C 1.598 176.478 174.900 -0.034 0.000 1.171 72 G CA 1.066 46.145 45.100 -0.034 0.000 0.775 72 G HN 0.626 nan 8.290 nan 0.000 0.543 73 Q N 0.220 120.001 119.800 -0.031 0.000 2.030 73 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 73 Q C 2.312 178.297 176.000 -0.024 0.000 0.986 73 Q CA 1.617 57.404 55.803 -0.026 0.000 0.843 73 Q CB -0.156 28.569 28.738 -0.022 0.000 0.904 73 Q HN 0.367 nan 8.270 nan 0.000 0.420 74 D N 0.219 120.606 120.400 -0.022 0.000 2.144 74 D HA -0.180 4.460 4.640 0.000 0.000 0.199 74 D C 1.788 178.068 176.300 -0.033 0.000 0.984 74 D CA 1.245 55.232 54.000 -0.021 0.000 0.834 74 D CB -0.125 40.665 40.800 -0.016 0.000 0.955 74 D HN 0.246 nan 8.370 nan 0.000 0.465 75 E N 0.893 121.071 120.200 -0.035 0.000 2.051 75 E HA -0.118 4.232 4.350 0.000 0.000 0.192 75 E C 2.196 178.765 176.600 -0.051 0.000 0.991 75 E CA 0.707 57.081 56.400 -0.043 0.000 0.799 75 E CB -0.347 29.330 29.700 -0.039 0.000 0.748 75 E HN 0.248 nan 8.360 nan 0.000 0.449 76 I N 0.078 120.621 120.570 -0.045 0.000 2.163 76 I HA -0.260 3.910 4.170 0.000 0.000 0.243 76 I C 2.324 178.410 176.117 -0.052 0.000 1.085 76 I CA 0.963 62.236 61.300 -0.044 0.000 1.347 76 I CB -0.297 37.681 38.000 -0.037 0.000 1.044 76 I HN 0.255 nan 8.210 nan 0.000 0.408 77 L N 0.584 121.774 121.223 -0.054 0.000 2.072 77 L HA -0.143 4.197 4.340 0.000 0.000 0.205 77 L C 2.784 179.585 176.870 -0.115 0.000 1.079 77 L CA 2.108 56.900 54.840 -0.080 0.000 0.752 77 L CB -0.654 41.367 42.059 -0.064 0.000 0.906 77 L HN 0.335 nan 8.230 nan 0.000 0.436 78 S N -1.605 114.040 115.700 -0.091 0.000 2.368 78 S HA -0.218 4.252 4.470 0.000 0.000 0.225 78 S C 1.989 176.522 174.600 -0.111 0.000 1.030 78 S CA 1.619 59.762 58.200 -0.095 0.000 0.999 78 S CB -1.616 61.546 63.200 -0.064 0.000 0.844 78 S HN 0.659 nan 8.310 nan 0.000 0.459 79 T N -0.902 113.585 114.554 -0.111 0.000 2.867 79 T HA -0.089 4.261 4.350 0.000 0.000 0.268 79 T C 1.939 176.508 174.700 -0.219 0.000 1.057 79 T CA 1.760 63.771 62.100 -0.148 0.000 1.136 79 T CB -1.270 67.520 68.868 -0.129 0.000 0.874 79 T HN 0.524 nan 8.240 nan 0.000 0.466 80 T N 1.045 115.501 114.554 -0.163 0.000 2.812 80 T HA 0.125 4.475 4.350 0.000 0.000 0.264 80 T C 1.919 176.548 174.700 -0.119 0.000 1.042 80 T CA 0.764 62.782 62.100 -0.136 0.000 1.140 80 T CB -0.571 68.310 68.868 0.021 0.000 0.870 80 T HN 0.428 nan 8.240 nan 0.000 0.445 81 L N 0.406 121.554 121.223 -0.124 0.000 2.156 81 L HA 0.169 4.509 4.340 0.000 0.000 0.208 81 L C 3.024 179.837 176.870 -0.094 0.000 1.095 81 L CA 1.160 55.937 54.840 -0.106 0.000 0.770 81 L CB -0.832 41.116 42.059 -0.185 0.000 0.914 81 L HN 0.416 nan 8.230 nan 0.000 0.439 82 G N 0.240 108.960 108.800 -0.133 0.000 2.414 82 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 82 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 82 G C 1.693 176.499 174.900 -0.157 0.000 1.188 82 G CA 0.393 45.420 45.100 -0.122 0.000 0.783 82 G HN 0.268 nan 8.290 nan 0.000 0.537 83 K N -0.626 119.590 120.400 -0.308 0.000 2.103 83 K HA 0.077 4.397 4.320 0.000 0.000 0.204 83 K C 1.859 178.272 176.600 -0.310 0.000 1.052 83 K CA 0.825 56.848 56.287 -0.441 0.000 0.945 83 K CB -0.084 31.910 32.500 -0.844 0.000 0.722 83 K HN 0.362 nan 8.250 nan 0.000 0.443 84 F N -0.835 119.105 119.950 -0.017 0.000 2.720 84 F HA 0.283 4.810 4.527 -0.000 0.000 0.301 84 F C 1.580 177.376 175.800 -0.007 0.000 1.103 84 F CA 0.082 58.077 58.000 -0.009 0.000 1.291 84 F CB 0.218 39.213 39.000 -0.010 0.000 1.086 84 F HN 0.191 nan 8.300 nan 0.000 0.592 85 G N 0.989 109.860 108.800 0.118 0.000 2.245 85 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 85 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 85 G C 0.432 175.376 174.900 0.073 0.000 0.985 85 G CA 0.822 45.966 45.100 0.074 0.000 0.625 85 G HN 0.567 nan 8.290 nan 0.000 0.536 86 K N -2.043 118.414 120.400 0.096 0.000 2.614 86 K HA 0.803 5.123 4.320 0.000 0.000 0.293 86 K C -1.928 174.721 176.600 0.082 0.000 1.045 86 K CA -1.221 55.114 56.287 0.081 0.000 0.880 86 K CB 1.314 33.864 32.500 0.084 0.000 1.552 86 K HN 0.853 nan 8.250 nan 0.000 0.404 87 L N 1.167 122.438 121.223 0.079 0.000 2.476 87 L HA 0.448 4.788 4.340 0.000 0.000 0.269 87 L C -0.973 175.939 176.870 0.071 0.000 0.965 87 L CA 0.053 54.934 54.840 0.069 0.000 0.845 87 L CB 1.995 44.087 42.059 0.055 0.000 1.259 87 L HN 0.841 nan 8.230 nan 0.000 0.403 88 D N 4.380 124.811 120.400 0.051 0.000 2.463 88 D HA 0.309 4.949 4.640 0.000 0.000 0.237 88 D C -0.003 176.324 176.300 0.044 0.000 1.013 88 D CA 0.972 55.005 54.000 0.055 0.000 0.910 88 D CB 1.257 42.094 40.800 0.061 0.000 1.080 88 D HN 0.355 nan 8.370 nan 0.000 0.498 89 I N 1.348 121.928 120.570 0.017 0.000 2.582 89 I HA 0.277 4.447 4.170 0.000 0.000 0.292 89 I C -1.351 174.737 176.117 -0.048 0.000 1.066 89 I CA -0.959 60.336 61.300 -0.009 0.000 1.053 89 I CB 3.044 41.031 38.000 -0.022 0.000 1.241 89 I HN -0.211 nan 8.210 nan 0.000 0.421 90 L N 7.608 128.806 121.223 -0.041 0.000 2.372 90 L HA 0.588 4.929 4.340 0.000 0.000 0.274 90 L C -1.193 175.635 176.870 -0.071 0.000 0.988 90 L CA -0.407 54.401 54.840 -0.053 0.000 0.833 90 L CB 1.730 43.782 42.059 -0.011 0.000 1.236 90 L HN 0.334 nan 8.230 nan 0.000 0.410 91 V N 4.977 124.817 119.914 -0.123 0.000 2.311 91 V HA 0.349 4.469 4.120 0.000 0.000 0.275 91 V C 0.090 176.137 176.094 -0.078 0.000 1.022 91 V CA -0.471 61.756 62.300 -0.122 0.000 0.830 91 V CB 0.852 32.537 31.823 -0.230 0.000 1.012 91 V HN 0.776 nan 8.190 nan 0.000 0.452 92 N N 4.097 122.776 118.700 -0.035 0.000 2.508 92 N HA 0.144 4.884 4.740 0.000 0.000 0.253 92 N C 0.471 175.968 175.510 -0.021 0.000 1.145 92 N CA -0.041 52.997 53.050 -0.020 0.000 0.973 92 N CB 0.078 38.572 38.487 0.012 0.000 1.305 92 N HN 0.681 nan 8.380 nan 0.000 0.506 93 N N 1.893 120.574 118.700 -0.032 0.000 2.535 93 N HA 0.179 4.919 4.740 0.000 0.000 0.294 93 N C -0.969 174.533 175.510 -0.013 0.000 1.408 93 N CA -0.390 52.648 53.050 -0.021 0.000 0.927 93 N CB 0.360 38.828 38.487 -0.031 0.000 1.276 93 N HN 0.368 nan 8.380 nan 0.000 0.505 94 A N 0.443 123.254 122.820 -0.015 0.000 2.328 94 A HA 0.730 5.050 4.320 0.000 0.000 0.284 94 A C 0.787 178.380 177.584 0.014 0.000 1.160 94 A CA 0.319 52.349 52.037 -0.012 0.000 0.818 94 A CB 0.602 19.585 19.000 -0.029 0.000 1.087 94 A HN 0.497 nan 8.150 nan 0.000 0.504 110 S N 2.160 118.001 115.700 0.235 0.000 2.576 110 S HA 0.187 4.657 4.470 0.000 0.000 0.272 110 S C 1.260 175.969 174.600 0.182 0.000 1.352 110 S CA -0.347 57.958 58.200 0.176 0.000 1.021 110 S CB 0.264 63.532 63.200 0.112 0.000 0.887 110 S HN 0.599 nan 8.310 nan 0.000 0.542 111 I N 0.961 121.578 120.570 0.079 0.000 2.493 111 I HA -0.067 4.103 4.170 0.000 0.000 0.254 111 I C 2.188 178.348 176.117 0.072 0.000 1.160 111 I CA 1.099 62.407 61.300 0.014 0.000 1.445 111 I CB -1.895 36.092 38.000 -0.021 0.000 1.086 111 I HN 0.650 nan 8.210 nan 0.000 0.433 112 E N 1.124 121.366 120.200 0.069 0.000 2.077 112 E HA -0.118 4.232 4.350 0.000 0.000 0.193 112 E C 2.413 179.047 176.600 0.057 0.000 0.989 112 E CA 1.332 57.765 56.400 0.056 0.000 0.800 112 E CB -0.376 29.354 29.700 0.049 0.000 0.746 112 E HN 0.286 nan 8.360 nan 0.000 0.452 113 S N -0.071 115.694 115.700 0.107 0.000 2.402 113 S HA -0.143 4.327 4.470 0.000 0.000 0.229 113 S C 1.717 176.378 174.600 0.102 0.000 1.021 113 S CA 0.935 59.223 58.200 0.147 0.000 0.974 113 S CB -0.383 62.972 63.200 0.259 0.000 0.800 113 S HN 0.401 nan 8.310 nan 0.000 0.484 114 Y N 2.979 123.156 120.300 -0.204 0.000 2.114 114 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 114 Y C 1.818 177.579 175.900 -0.231 0.000 1.143 114 Y CA 1.834 59.590 58.100 -0.572 0.000 1.135 114 Y CB -0.602 37.278 38.460 -0.967 0.000 0.980 114 Y HN 0.128 nan 8.280 nan 0.000 0.499 115 D N 0.525 120.761 120.400 -0.273 0.000 2.104 115 D HA -0.217 4.423 4.640 0.000 0.000 0.194 115 D C 2.324 178.484 176.300 -0.235 0.000 0.994 115 D CA 1.742 55.573 54.000 -0.281 0.000 0.830 115 D CB -0.713 40.055 40.800 -0.054 0.000 0.959 115 D HN 0.519 nan 8.370 nan 0.000 0.452 116 A N 0.449 123.196 122.820 -0.122 0.000 1.902 116 A HA -0.160 4.160 4.320 0.000 0.000 0.217 116 A C 2.413 179.948 177.584 -0.081 0.000 1.181 116 A CA 2.181 54.174 52.037 -0.072 0.000 0.623 116 A CB -0.929 18.062 19.000 -0.013 0.000 0.818 116 A HN 0.216 nan 8.150 nan 0.000 0.443 117 T N 0.109 114.618 114.554 -0.075 0.000 2.708 117 T HA -0.104 4.246 4.350 0.000 0.000 0.266 117 T C 1.742 176.375 174.700 -0.111 0.000 1.037 117 T CA 1.644 63.731 62.100 -0.022 0.000 1.146 117 T CB -0.306 68.624 68.868 0.103 0.000 0.865 117 T HN 0.229 nan 8.240 nan 0.000 0.435 118 L N 1.532 122.580 121.223 -0.292 0.000 2.156 118 L HA 0.052 4.392 4.340 0.000 0.000 0.208 118 L C 2.317 179.059 176.870 -0.213 0.000 1.095 118 L CA 1.039 55.698 54.840 -0.301 0.000 0.770 118 L CB -0.704 41.037 42.059 -0.530 0.000 0.914 118 L HN 0.208 nan 8.230 nan 0.000 0.439 119 N N -0.179 118.402 118.700 -0.198 0.000 2.069 119 N HA -0.224 4.516 4.740 0.000 0.000 0.191 119 N C 1.763 177.211 175.510 -0.104 0.000 1.031 119 N CA 1.624 54.592 53.050 -0.136 0.000 0.852 119 N CB -0.182 38.238 38.487 -0.111 0.000 1.018 119 N HN 0.224 nan 8.380 nan 0.000 0.423 120 L N 0.612 121.785 121.223 -0.083 0.000 2.049 120 L HA 0.101 4.441 4.340 0.000 0.000 0.203 120 L C 1.547 178.382 176.870 -0.058 0.000 1.074 120 L CA 1.658 56.464 54.840 -0.057 0.000 0.749 120 L CB -0.887 41.157 42.059 -0.026 0.000 0.907 120 L HN 0.217 nan 8.230 nan 0.000 0.439 121 N N -0.871 117.795 118.700 -0.057 0.000 2.409 121 N HA -0.081 4.659 4.740 0.000 0.000 0.179 121 N C 1.475 176.916 175.510 -0.114 0.000 1.032 121 N CA 1.394 54.403 53.050 -0.068 0.000 0.898 121 N CB 0.509 38.959 38.487 -0.062 0.000 0.971 121 N HN 0.326 nan 8.380 nan 0.000 0.441 122 L N 0.195 121.335 121.223 -0.139 0.000 2.738 122 L HA 0.236 4.576 4.340 0.000 0.000 0.175 122 L C 2.207 178.951 176.870 -0.210 0.000 1.125 122 L CA 0.536 55.265 54.840 -0.185 0.000 0.857 122 L CB -0.586 41.369 42.059 -0.173 0.000 1.300 122 L HN -0.256 nan 8.230 nan 0.000 0.499 123 R N -0.046 120.351 120.500 -0.170 0.000 2.094 123 R HA -0.203 4.137 4.340 0.000 0.000 0.239 123 R C 2.275 178.494 176.300 -0.134 0.000 1.137 123 R CA 2.393 58.403 56.100 -0.150 0.000 0.943 123 R CB -0.451 29.776 30.300 -0.120 0.000 0.850 123 R HN 0.653 nan 8.270 nan 0.000 0.433 124 S N -0.511 115.122 115.700 -0.111 0.000 2.399 124 S HA -0.086 4.384 4.470 0.000 0.000 0.231 124 S C 2.035 176.582 174.600 -0.088 0.000 1.022 124 S CA 1.383 59.531 58.200 -0.086 0.000 0.983 124 S CB -0.362 62.796 63.200 -0.070 0.000 0.803 124 S HN 0.199 nan 8.310 nan 0.000 0.480 125 V N 1.985 121.829 119.914 -0.116 0.000 2.358 125 V HA -0.063 4.057 4.120 0.000 0.000 0.246 125 V C 2.466 178.484 176.094 -0.127 0.000 1.047 125 V CA 1.722 63.959 62.300 -0.104 0.000 1.035 125 V CB -0.699 31.052 31.823 -0.119 0.000 0.658 125 V HN 0.499 nan 8.190 nan 0.000 0.452 126 I N 0.503 120.917 120.570 -0.261 0.000 2.252 126 I HA -0.214 3.956 4.170 0.000 0.000 0.245 126 I C 2.679 178.751 176.117 -0.074 0.000 1.102 126 I CA 1.478 62.617 61.300 -0.268 0.000 1.385 126 I CB -0.597 37.177 38.000 -0.377 0.000 1.064 126 I HN 0.281 nan 8.210 nan 0.000 0.414 127 A N 0.752 123.525 122.820 -0.077 0.000 1.877 127 A HA -0.209 4.111 4.320 0.000 0.000 0.216 127 A C 2.253 179.828 177.584 -0.015 0.000 1.186 127 A CA 1.538 53.552 52.037 -0.039 0.000 0.620 127 A CB -0.805 18.167 19.000 -0.046 0.000 0.822 127 A HN 0.375 nan 8.150 nan 0.000 0.443 128 L N -0.256 120.957 121.223 -0.018 0.000 2.027 128 L HA -0.096 4.244 4.340 0.000 0.000 0.206 128 L C 2.450 179.335 176.870 0.025 0.000 1.074 128 L CA 2.818 57.658 54.840 -0.001 0.000 0.745 128 L CB -1.094 40.958 42.059 -0.011 0.000 0.898 128 L HN 0.367 nan 8.230 nan 0.000 0.433 129 T N -0.366 114.214 114.554 0.043 0.000 2.684 129 T HA -0.221 4.129 4.350 0.000 0.000 0.267 129 T C 1.890 176.628 174.700 0.063 0.000 1.036 129 T CA 1.839 63.986 62.100 0.077 0.000 1.148 129 T CB -0.194 68.775 68.868 0.168 0.000 0.863 129 T HN 0.324 nan 8.240 nan 0.000 0.436 130 K N 0.846 121.281 120.400 0.058 0.000 2.103 130 K HA -0.087 4.233 4.320 0.000 0.000 0.207 130 K C 2.365 178.974 176.600 0.015 0.000 1.048 130 K CA 1.226 57.531 56.287 0.030 0.000 0.930 130 K CB -0.060 32.454 32.500 0.023 0.000 0.716 130 K HN 0.292 nan 8.250 nan 0.000 0.444 131 K N -0.053 120.365 120.400 0.031 0.000 2.155 131 K HA -0.033 4.287 4.320 0.000 0.000 0.203 131 K C 2.062 178.729 176.600 0.112 0.000 1.052 131 K CA 1.026 57.345 56.287 0.054 0.000 0.948 131 K CB 0.053 32.583 32.500 0.050 0.000 0.728 131 K HN 0.111 nan 8.250 nan 0.000 0.448 132 A N 0.956 123.838 122.820 0.102 0.000 1.970 132 A HA -0.035 4.285 4.320 0.000 0.000 0.216 132 A C 2.259 179.905 177.584 0.104 0.000 1.170 132 A CA 0.610 52.743 52.037 0.160 0.000 0.645 132 A CB -0.429 18.625 19.000 0.090 0.000 0.816 132 A HN 0.017 nan 8.150 nan 0.000 0.447 133 V N 0.908 120.832 119.914 0.017 0.000 2.252 133 V HA -0.278 3.842 4.120 0.000 0.000 0.255 133 V C 0.019 176.050 176.094 -0.106 0.000 1.071 133 V CA 2.961 65.232 62.300 -0.049 0.000 1.050 133 V CB -1.677 30.090 31.823 -0.092 0.000 0.654 133 V HN 0.388 nan 8.190 nan 0.000 0.448 134 P HA -0.163 nan 4.420 nan 0.000 0.216 134 P C 1.302 178.421 177.300 -0.302 0.000 1.153 134 P CA 1.860 64.777 63.100 -0.304 0.000 0.858 134 P CB -0.150 31.277 31.700 -0.456 0.000 0.789 135 H N -1.694 117.375 119.070 -0.002 0.000 2.428 135 H HA 0.037 4.593 4.556 0.000 0.000 0.296 135 H C 1.899 177.237 175.328 0.016 0.000 1.062 135 H CA 0.719 56.774 56.048 0.011 0.000 1.350 135 H CB -0.869 28.901 29.762 0.014 0.000 1.403 135 H HN 0.053 nan 8.280 nan 0.000 0.533 136 L N -0.122 121.160 121.223 0.098 0.000 2.141 136 L HA -0.133 4.207 4.340 0.000 0.000 0.209 136 L C 2.228 179.127 176.870 0.048 0.000 1.094 136 L CA 0.811 55.692 54.840 0.068 0.000 0.763 136 L CB -0.208 41.880 42.059 0.048 0.000 0.908 136 L HN 0.225 nan 8.230 nan 0.000 0.437 137 S N -0.610 115.105 115.700 0.025 0.000 2.368 137 S HA -0.161 4.309 4.470 0.000 0.000 0.225 137 S C 2.195 176.822 174.600 0.045 0.000 1.030 137 S CA 1.494 59.720 58.200 0.042 0.000 0.999 137 S CB -0.151 63.066 63.200 0.027 0.000 0.844 137 S HN 0.360 nan 8.310 nan 0.000 0.459 138 S N 1.218 116.939 115.700 0.036 0.000 2.382 138 S HA -0.098 4.372 4.470 0.000 0.000 0.228 138 S C 2.059 176.689 174.600 0.050 0.000 1.027 138 S CA 1.614 59.839 58.200 0.043 0.000 0.991 138 S CB -0.455 62.776 63.200 0.052 0.000 0.823 138 S HN 0.856 nan 8.310 nan 0.000 0.469 139 T N -1.143 113.446 114.554 0.058 0.000 3.069 139 T HA 0.295 4.645 4.350 0.000 0.000 0.252 139 T C 0.152 174.882 174.700 0.051 0.000 1.053 139 T CA -0.335 61.799 62.100 0.056 0.000 0.964 139 T CB -0.377 68.530 68.868 0.064 0.000 1.005 139 T HN 0.293 nan 8.240 nan 0.000 0.532 140 K N 1.373 121.803 120.400 0.049 0.000 3.257 140 K HA -0.124 4.196 4.320 0.000 0.000 0.270 140 K C 0.824 177.452 176.600 0.048 0.000 0.984 140 K CA 0.049 56.364 56.287 0.046 0.000 0.739 140 K CB -2.046 30.477 32.500 0.038 0.000 1.351 140 K HN 0.651 nan 8.250 nan 0.000 0.463 141 G N 1.039 109.870 108.800 0.051 0.000 2.525 141 G HA2 0.298 4.258 3.960 0.000 0.000 0.276 141 G HA3 0.298 4.258 3.960 0.000 0.000 0.276 141 G C -0.121 174.807 174.900 0.046 0.000 1.388 141 G CA -0.411 44.721 45.100 0.053 0.000 1.050 141 G HN 0.282 nan 8.290 nan 0.000 0.520 142 E N -0.812 119.415 120.200 0.046 0.000 2.317 142 E HA 0.461 4.811 4.350 0.000 0.000 0.270 142 E C -1.121 175.495 176.600 0.026 0.000 0.885 142 E CA -0.708 55.716 56.400 0.039 0.000 0.760 142 E CB 2.539 32.275 29.700 0.061 0.000 1.227 142 E HN 0.127 nan 8.360 nan 0.000 0.434 143 I N 1.569 122.150 120.570 0.017 0.000 2.465 143 I HA 0.340 4.510 4.170 0.000 0.000 0.291 143 I C -0.557 175.568 176.117 0.014 0.000 1.014 143 I CA -0.957 60.349 61.300 0.010 0.000 1.093 143 I CB 1.866 39.867 38.000 0.002 0.000 1.267 143 I HN 0.248 nan 8.210 nan 0.000 0.431 144 V N 6.293 126.214 119.914 0.012 0.000 2.409 144 V HA 0.357 4.477 4.120 0.000 0.000 0.290 144 V C -0.082 176.022 176.094 0.016 0.000 1.017 144 V CA -0.822 61.492 62.300 0.023 0.000 0.841 144 V CB 1.515 33.362 31.823 0.041 0.000 1.003 144 V HN 0.674 nan 8.190 nan 0.000 0.426 145 N N 4.983 123.697 118.700 0.025 0.000 2.434 145 N HA 0.478 5.218 4.740 0.000 0.000 0.272 145 N C -0.814 174.707 175.510 0.018 0.000 1.040 145 N CA -0.737 52.330 53.050 0.029 0.000 0.956 145 N CB 1.356 39.877 38.487 0.056 0.000 1.108 145 N HN 0.425 nan 8.380 nan 0.000 0.481 146 I N 1.776 122.352 120.570 0.009 0.000 2.301 146 I HA 0.152 4.322 4.170 0.000 0.000 0.292 146 I C 0.848 176.960 176.117 -0.008 0.000 1.046 146 I CA 0.318 61.623 61.300 0.008 0.000 1.282 146 I CB 0.512 38.519 38.000 0.011 0.000 1.409 146 I HN 0.531 nan 8.210 nan 0.000 0.484 147 S N 4.606 120.296 115.700 -0.016 0.000 3.574 147 S HA 0.680 5.150 4.470 0.000 0.000 0.212 147 S C 0.050 174.623 174.600 -0.044 0.000 1.056 147 S CA -0.132 58.034 58.200 -0.057 0.000 1.501 147 S CB 1.123 64.290 63.200 -0.055 0.000 0.931 147 S HN 0.716 nan 8.310 nan 0.000 0.630 148 S N -1.008 114.664 115.700 -0.048 0.000 2.586 148 S HA 0.255 4.725 4.470 0.000 0.000 0.277 148 S C 0.214 174.831 174.600 0.028 0.000 1.131 148 S CA -0.203 58.003 58.200 0.010 0.000 0.848 148 S CB 0.249 63.479 63.200 0.051 0.000 1.091 148 S HN 0.789 nan 8.310 nan 0.000 0.453 149 I N 1.697 122.310 120.570 0.072 0.000 3.334 149 I HA 0.264 4.434 4.170 0.000 0.000 0.282 149 I C 1.813 178.060 176.117 0.217 0.000 1.313 149 I CA 1.056 62.435 61.300 0.132 0.000 1.396 149 I CB -0.597 37.476 38.000 0.122 0.000 1.054 149 I HN 0.550 nan 8.210 nan 0.000 0.495 150 A N 0.909 123.821 122.820 0.154 0.000 2.019 150 A HA -0.094 4.226 4.320 0.000 0.000 0.219 150 A C 1.637 179.293 177.584 0.119 0.000 1.164 150 A CA 1.281 53.441 52.037 0.204 0.000 0.644 150 A CB -0.388 18.726 19.000 0.189 0.000 0.805 150 A HN 0.532 nan 8.150 nan 0.000 0.449 151 S N -0.977 114.729 115.700 0.011 0.000 2.442 151 S HA 0.599 5.069 4.470 0.000 0.000 0.297 151 S C -0.030 174.488 174.600 -0.137 0.000 1.131 151 S CA 0.236 58.388 58.200 -0.081 0.000 1.092 151 S CB 0.667 63.815 63.200 -0.087 0.000 0.998 151 S HN 1.398 nan 8.310 nan 0.000 0.478 152 G N 2.826 111.433 108.800 -0.322 0.000 2.313 152 G HA2 0.221 4.181 3.960 0.000 0.000 0.296 152 G HA3 0.221 4.181 3.960 0.000 0.000 0.296 152 G C -1.227 173.390 174.900 -0.473 0.000 1.356 152 G CA -0.999 43.883 45.100 -0.364 0.000 0.833 152 G HN 0.698 nan 8.290 nan 0.000 0.552 153 L N 2.460 123.543 121.223 -0.233 0.000 2.511 153 L HA 0.355 4.695 4.340 0.000 0.000 0.239 153 L C 0.529 177.380 176.870 -0.032 0.000 1.400 153 L CA -0.071 54.702 54.840 -0.111 0.000 1.226 153 L CB -1.522 40.531 42.059 -0.011 0.000 1.475 153 L HN 0.746 nan 8.230 nan 0.000 0.428 154 H N -1.661 117.424 119.070 0.024 0.000 2.917 154 H HA 0.727 5.283 4.556 0.000 0.000 0.299 154 H C -1.039 174.309 175.328 0.033 0.000 1.418 154 H CA -0.820 55.245 56.048 0.027 0.000 1.138 154 H CB 0.688 30.468 29.762 0.030 0.000 1.830 154 H HN 0.006 nan 8.280 nan 0.000 0.514 155 A N -0.033 122.951 122.820 0.273 0.000 2.293 155 A HA 0.621 4.941 4.320 0.000 0.000 0.302 155 A C -0.396 177.352 177.584 0.273 0.000 1.119 155 A CA -0.093 52.058 52.037 0.190 0.000 0.823 155 A CB 0.373 19.436 19.000 0.106 0.000 1.097 155 A HN 0.774 nan 8.150 nan 0.000 0.491 156 T N 3.516 118.189 114.554 0.198 0.000 3.583 156 T HA 0.297 4.647 4.350 0.000 0.000 0.266 156 T C -2.051 172.728 174.700 0.133 0.000 1.296 156 T CA -0.445 61.787 62.100 0.219 0.000 1.668 156 T CB 0.874 69.924 68.868 0.304 0.000 0.832 156 T HN 0.603 nan 8.240 nan 0.000 0.649 157 P HA -0.063 nan 4.420 nan 0.000 0.220 157 P C 0.610 177.848 177.300 -0.103 0.000 1.148 157 P CA 0.974 64.062 63.100 -0.020 0.000 0.803 157 P CB 0.371 32.056 31.700 -0.025 0.000 0.782 158 D N -0.983 119.314 120.400 -0.170 0.000 2.347 158 D HA -0.012 4.629 4.640 0.000 0.000 0.215 158 D C 0.156 176.016 176.300 -0.733 0.000 0.976 158 D CA 0.839 54.556 54.000 -0.471 0.000 0.884 158 D CB -0.177 40.244 40.800 -0.631 0.000 0.915 158 D HN 0.293 nan 8.370 nan 0.000 0.526 159 F N 0.271 120.225 119.950 0.007 0.000 2.593 159 F HA 0.225 4.752 4.527 -0.000 0.000 0.336 159 F C -1.629 174.188 175.800 0.029 0.000 1.491 159 F CA -1.963 56.062 58.000 0.041 0.000 1.114 159 F CB 1.450 40.535 39.000 0.142 0.000 1.468 159 F HN -0.223 nan 8.300 nan 0.000 0.579 160 P HA -0.257 nan 4.420 nan 0.000 0.215 160 P C 1.032 178.302 177.300 -0.051 0.000 1.163 160 P CA 2.162 65.157 63.100 -0.175 0.000 0.894 160 P CB 0.174 31.556 31.700 -0.529 0.000 0.791 161 Y N -2.612 117.817 120.300 0.216 0.000 2.436 161 Y HA 0.015 4.565 4.550 -0.000 0.000 0.288 161 Y C 2.787 178.798 175.900 0.184 0.000 1.112 161 Y CA -0.394 57.831 58.100 0.210 0.000 1.220 161 Y CB -1.724 36.867 38.460 0.217 0.000 1.073 161 Y HN -0.077 nan 8.280 nan 0.000 0.552 162 Y N 1.371 121.805 120.300 0.223 0.000 2.181 162 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 162 Y C 2.688 178.642 175.900 0.091 0.000 1.146 162 Y CA 1.701 59.876 58.100 0.125 0.000 1.164 162 Y CB -0.465 38.051 38.460 0.094 0.000 0.982 162 Y HN 0.144 nan 8.280 nan 0.000 0.515 163 S N 0.735 116.533 115.700 0.163 0.000 2.368 163 S HA -0.232 4.238 4.470 0.000 0.000 0.225 163 S C 2.076 176.672 174.600 -0.008 0.000 1.030 163 S CA 1.523 59.749 58.200 0.044 0.000 0.999 163 S CB -1.490 61.807 63.200 0.161 0.000 0.844 163 S HN 0.675 nan 8.310 nan 0.000 0.459 164 I N 0.073 120.687 120.570 0.074 0.000 2.439 164 I HA 0.150 4.320 4.170 0.000 0.000 0.251 164 I C 2.556 178.685 176.117 0.019 0.000 1.139 164 I CA 1.073 62.414 61.300 0.069 0.000 1.438 164 I CB -0.777 37.317 38.000 0.157 0.000 1.085 164 I HN 0.333 nan 8.210 nan 0.000 0.427 165 A N 1.843 124.658 122.820 -0.009 0.000 1.930 165 A HA -0.106 4.215 4.320 0.000 0.000 0.217 165 A C 2.287 179.789 177.584 -0.138 0.000 1.175 165 A CA 1.293 53.285 52.037 -0.075 0.000 0.627 165 A CB -0.389 18.553 19.000 -0.097 0.000 0.815 165 A HN 0.301 nan 8.150 nan 0.000 0.443 166 K N 0.025 120.291 120.400 -0.224 0.000 2.155 166 K HA 0.069 4.389 4.320 0.000 0.000 0.203 166 K C 2.164 178.692 176.600 -0.119 0.000 1.052 166 K CA 1.183 57.333 56.287 -0.230 0.000 0.948 166 K CB -0.785 31.499 32.500 -0.360 0.000 0.728 166 K HN 0.442 nan 8.250 nan 0.000 0.448 167 A N 1.379 124.147 122.820 -0.087 0.000 1.933 167 A HA -0.068 4.252 4.320 0.000 0.000 0.218 167 A C 2.365 179.933 177.584 -0.027 0.000 1.175 167 A CA 1.936 53.942 52.037 -0.052 0.000 0.628 167 A CB -0.481 18.498 19.000 -0.036 0.000 0.814 167 A HN 0.275 nan 8.150 nan 0.000 0.444 168 A N -0.295 122.511 122.820 -0.023 0.000 1.968 168 A HA 0.021 4.341 4.320 0.000 0.000 0.217 168 A C 1.977 179.576 177.584 0.024 0.000 1.169 168 A CA 1.321 53.357 52.037 -0.001 0.000 0.638 168 A CB -0.391 18.597 19.000 -0.019 0.000 0.812 168 A HN 0.395 nan 8.150 nan 0.000 0.446 169 I N 0.562 121.127 120.570 -0.008 0.000 2.226 169 I HA -0.190 3.980 4.170 0.000 0.000 0.245 169 I C 1.722 177.884 176.117 0.074 0.000 1.100 169 I CA 1.579 62.901 61.300 0.038 0.000 1.374 169 I CB -1.311 36.671 38.000 -0.029 0.000 1.057 169 I HN 0.276 nan 8.210 nan 0.000 0.413 170 D N 0.253 120.661 120.400 0.013 0.000 2.097 170 D HA -0.227 4.413 4.640 0.000 0.000 0.195 170 D C 2.131 178.439 176.300 0.014 0.000 0.989 170 D CA 1.176 55.173 54.000 -0.004 0.000 0.827 170 D CB -0.214 40.566 40.800 -0.033 0.000 0.966 170 D HN 0.233 nan 8.370 nan 0.000 0.456 171 Q N -0.529 119.289 119.800 0.030 0.000 2.084 171 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 171 Q C 2.031 178.070 176.000 0.066 0.000 0.978 171 Q CA 1.227 57.051 55.803 0.036 0.000 0.844 171 Q CB -0.624 28.138 28.738 0.040 0.000 0.898 171 Q HN 0.413 nan 8.270 nan 0.000 0.426 172 Y N 0.312 120.595 120.300 -0.028 0.000 2.207 172 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 172 Y C 2.042 177.930 175.900 -0.021 0.000 1.156 172 Y CA 2.153 60.239 58.100 -0.024 0.000 1.182 172 Y CB -0.563 37.880 38.460 -0.029 0.000 0.979 172 Y HN 0.143 nan 8.280 nan 0.000 0.521 173 T N 0.716 115.241 114.554 -0.049 0.000 2.708 173 T HA -0.164 4.186 4.350 0.000 0.000 0.266 173 T C 1.937 176.556 174.700 -0.134 0.000 1.037 173 T CA 1.802 63.826 62.100 -0.127 0.000 1.146 173 T CB -0.186 68.662 68.868 -0.034 0.000 0.865 173 T HN 0.339 nan 8.240 nan 0.000 0.435 174 R N 1.028 121.481 120.500 -0.078 0.000 2.073 174 R HA -0.057 4.283 4.340 0.000 0.000 0.234 174 R C 2.468 178.718 176.300 -0.084 0.000 1.134 174 R CA 1.434 57.497 56.100 -0.062 0.000 0.952 174 R CB -0.350 29.930 30.300 -0.033 0.000 0.850 174 R HN 0.336 nan 8.270 nan 0.000 0.433 175 N N 0.120 118.761 118.700 -0.097 0.000 2.043 175 N HA -0.152 4.588 4.740 0.000 0.000 0.193 175 N C 1.974 177.394 175.510 -0.151 0.000 1.037 175 N CA 2.246 55.237 53.050 -0.098 0.000 0.851 175 N CB -0.870 37.578 38.487 -0.066 0.000 1.027 175 N HN 0.375 nan 8.380 nan 0.000 0.422 176 T N -1.529 112.849 114.554 -0.293 0.000 2.915 176 T HA 0.107 4.457 4.350 0.000 0.000 0.269 176 T C 1.968 176.569 174.700 -0.166 0.000 1.071 176 T CA 1.114 63.037 62.100 -0.295 0.000 1.132 176 T CB -0.363 68.175 68.868 -0.551 0.000 0.878 176 T HN 0.201 nan 8.240 nan 0.000 0.479 177 A N 1.948 124.682 122.820 -0.143 0.000 1.902 177 A HA 0.075 4.396 4.320 0.000 0.000 0.217 177 A C 2.371 179.921 177.584 -0.056 0.000 1.181 177 A CA 1.330 53.316 52.037 -0.083 0.000 0.623 177 A CB -0.630 18.329 19.000 -0.068 0.000 0.818 177 A HN 0.481 nan 8.150 nan 0.000 0.443 178 I N 0.145 120.682 120.570 -0.056 0.000 2.286 178 I HA -0.150 4.020 4.170 0.000 0.000 0.245 178 I C 2.127 178.233 176.117 -0.020 0.000 1.104 178 I CA 1.964 63.241 61.300 -0.037 0.000 1.397 178 I CB -1.383 36.596 38.000 -0.035 0.000 1.072 178 I HN 0.439 nan 8.210 nan 0.000 0.417 179 D N 0.950 121.340 120.400 -0.018 0.000 2.103 179 D HA -0.129 4.511 4.640 0.000 0.000 0.199 179 D C 2.265 178.623 176.300 0.096 0.000 0.978 179 D CA 1.100 55.116 54.000 0.025 0.000 0.829 179 D CB 0.017 40.822 40.800 0.009 0.000 0.981 179 D HN 0.240 nan 8.370 nan 0.000 0.464 180 L N 0.084 121.344 121.223 0.061 0.000 2.291 180 L HA 0.016 4.356 4.340 0.000 0.000 0.214 180 L C 2.147 179.086 176.870 0.116 0.000 1.120 180 L CA 0.032 54.946 54.840 0.124 0.000 0.799 180 L CB -0.254 41.815 42.059 0.015 0.000 0.925 180 L HN 0.162 nan 8.230 nan 0.000 0.446 181 I N 0.106 120.700 120.570 0.039 0.000 2.756 181 I HA -0.219 3.951 4.170 0.000 0.000 0.262 181 I C 2.326 178.436 176.117 -0.012 0.000 1.225 181 I CA 1.314 62.621 61.300 0.012 0.000 1.472 181 I CB -0.305 37.687 38.000 -0.013 0.000 1.094 181 I HN 0.235 nan 8.210 nan 0.000 0.454 182 Q N -0.483 119.290 119.800 -0.044 0.000 2.436 182 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 182 Q C 0.816 176.602 176.000 -0.356 0.000 0.965 182 Q CA 1.002 56.688 55.803 -0.194 0.000 0.910 182 Q CB -0.351 28.234 28.738 -0.255 0.000 0.980 182 Q HN 0.687 nan 8.270 nan 0.000 0.491 183 H N -1.410 117.652 119.070 -0.014 0.000 2.528 183 H HA 0.320 4.876 4.556 0.000 0.000 0.282 183 H C 0.930 176.254 175.328 -0.007 0.000 1.097 183 H CA 0.377 56.417 56.048 -0.012 0.000 1.121 183 H CB 0.687 30.439 29.762 -0.017 0.000 1.590 183 H HN 0.301 nan 8.280 nan 0.000 0.553 184 G N 0.987 109.818 108.800 0.052 0.000 2.153 184 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 184 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 184 G C 0.032 174.960 174.900 0.047 0.000 0.994 184 G CA 0.226 45.351 45.100 0.041 0.000 0.698 184 G HN 0.385 nan 8.290 nan 0.000 0.521 185 I N 0.378 120.982 120.570 0.056 0.000 2.354 185 I HA 0.436 4.606 4.170 0.000 0.000 0.292 185 I C 0.755 176.885 176.117 0.020 0.000 0.989 185 I CA -0.846 60.477 61.300 0.040 0.000 1.188 185 I CB 1.341 39.364 38.000 0.039 0.000 1.342 185 I HN -0.038 nan 8.210 nan 0.000 0.457 186 R N 5.005 125.514 120.500 0.015 0.000 2.265 186 R HA 0.636 4.976 4.340 0.000 0.000 0.319 186 R C -1.131 175.166 176.300 -0.004 0.000 1.006 186 R CA -0.608 55.493 56.100 0.001 0.000 0.880 186 R CB 1.773 32.075 30.300 0.002 0.000 1.077 186 R HN 0.363 nan 8.270 nan 0.000 0.454 187 V N 3.886 123.789 119.914 -0.019 0.000 2.540 187 V HA 0.449 4.569 4.120 0.000 0.000 0.302 187 V C -0.255 175.829 176.094 -0.017 0.000 1.035 187 V CA -0.864 61.419 62.300 -0.027 0.000 0.873 187 V CB 1.770 33.553 31.823 -0.067 0.000 0.992 187 V HN 0.809 nan 8.190 nan 0.000 0.428 188 N N 1.534 120.234 118.700 0.000 0.000 2.853 188 N HA 0.674 5.414 4.740 0.000 0.000 0.258 188 N C -1.096 174.426 175.510 0.019 0.000 1.444 188 N CA -0.465 52.597 53.050 0.021 0.000 0.837 188 N CB 2.593 41.112 38.487 0.053 0.000 1.489 188 N HN 0.795 nan 8.380 nan 0.000 0.529 189 S N -0.519 115.190 115.700 0.015 0.000 2.627 189 S HA 0.765 5.235 4.470 0.000 0.000 0.283 189 S C -0.954 173.654 174.600 0.014 0.000 1.127 189 S CA -0.708 57.498 58.200 0.009 0.000 0.863 189 S CB 1.583 64.777 63.200 -0.011 0.000 1.121 189 S HN 0.432 nan 8.310 nan 0.000 0.479 190 I N 1.291 121.874 120.570 0.022 0.000 2.498 190 I HA 0.403 4.573 4.170 0.000 0.000 0.290 190 I C -0.678 175.449 176.117 0.015 0.000 1.032 190 I CA -0.611 60.709 61.300 0.033 0.000 1.073 190 I CB 2.551 40.590 38.000 0.066 0.000 1.251 190 I HN 0.651 nan 8.210 nan 0.000 0.426 191 S N 7.207 122.914 115.700 0.011 0.000 2.505 191 S HA 0.357 4.827 4.470 0.000 0.000 0.280 191 S C -2.426 172.192 174.600 0.030 0.000 1.197 191 S CA -1.219 56.989 58.200 0.012 0.000 1.138 191 S CB 0.625 63.827 63.200 0.003 0.000 1.010 191 S HN 0.367 nan 8.310 nan 0.000 0.480 192 P HA 0.246 nan 4.420 nan 0.000 0.275 192 P C 0.524 177.845 177.300 0.035 0.000 1.228 192 P CA -0.088 63.034 63.100 0.036 0.000 0.786 192 P CB 0.938 32.659 31.700 0.036 0.000 0.927 193 G N 2.367 111.185 108.800 0.030 0.000 2.975 193 G HA2 0.357 4.317 3.960 0.000 0.000 0.159 193 G HA3 0.357 4.317 3.960 0.000 0.000 0.159 193 G C -0.164 174.746 174.900 0.016 0.000 1.525 193 G CA -0.757 44.358 45.100 0.026 0.000 1.075 193 G HN 0.437 nan 8.290 nan 0.000 0.574 194 L N 0.533 121.764 121.223 0.014 0.000 2.367 194 L HA 0.441 4.781 4.340 0.000 0.000 0.275 194 L C -0.633 176.243 176.870 0.011 0.000 1.129 194 L CA -0.355 54.491 54.840 0.010 0.000 0.839 194 L CB 1.207 43.275 42.059 0.014 0.000 1.133 194 L HN -0.024 nan 8.230 nan 0.000 0.453 195 V N 2.497 122.415 119.914 0.007 0.000 2.686 195 V HA 0.756 4.876 4.120 0.000 0.000 0.306 195 V C 0.099 176.199 176.094 0.009 0.000 1.065 195 V CA -0.438 61.869 62.300 0.011 0.000 0.894 195 V CB 1.616 33.447 31.823 0.013 0.000 1.004 195 V HN 0.966 nan 8.190 nan 0.000 0.424 196 A N 2.522 125.350 122.820 0.013 0.000 3.120 196 A HA 0.840 5.160 4.320 0.000 0.000 0.213 196 A C 0.800 178.393 177.584 0.016 0.000 1.202 196 A CA 0.149 52.194 52.037 0.013 0.000 0.876 196 A CB 0.418 19.427 19.000 0.016 0.000 1.456 196 A HN 2.103 nan 8.150 nan 0.000 0.530 197 T N -2.297 112.267 114.554 0.016 0.000 3.622 197 T HA -0.063 4.287 4.350 0.000 0.000 0.380 197 T C 0.748 175.458 174.700 0.016 0.000 0.764 197 T CA 1.104 63.214 62.100 0.017 0.000 1.908 197 T CB -2.411 66.469 68.868 0.020 0.000 1.771 197 T HN 2.099 nan 8.240 nan 0.000 0.706 214 Y N 2.336 122.547 120.300 -0.148 0.000 2.207 214 Y HA -0.123 4.427 4.550 0.000 0.000 0.287 214 Y C 2.986 178.769 175.900 -0.195 0.000 1.156 214 Y CA 2.093 60.039 58.100 -0.255 0.000 1.182 214 Y CB -1.120 37.333 38.460 -0.012 0.000 0.979 214 Y HN 0.353 nan 8.280 nan 0.000 0.521 215 S N -1.827 113.903 115.700 0.050 0.000 2.371 215 S HA -0.145 4.325 4.470 0.000 0.000 0.224 215 S C 1.970 176.545 174.600 -0.040 0.000 1.029 215 S CA 1.504 59.712 58.200 0.013 0.000 0.978 215 S CB -0.984 62.236 63.200 0.033 0.000 0.833 215 S HN 0.386 nan 8.310 nan 0.000 0.466 216 T N 2.594 117.105 114.554 -0.072 0.000 2.821 216 T HA 0.113 4.463 4.350 0.000 0.000 0.267 216 T C 1.850 176.473 174.700 -0.127 0.000 1.046 216 T CA 1.290 63.342 62.100 -0.079 0.000 1.139 216 T CB -0.300 68.535 68.868 -0.055 0.000 0.871 216 T HN 0.236 nan 8.240 nan 0.000 0.454 217 M N 1.103 120.555 119.600 -0.248 0.000 2.175 217 M HA 0.113 4.593 4.480 0.000 0.000 0.264 217 M C 2.744 178.965 176.300 -0.131 0.000 1.063 217 M CA 0.988 56.137 55.300 -0.252 0.000 1.119 217 M CB -1.423 30.896 32.600 -0.469 0.000 1.377 217 M HN 0.303 nan 8.290 nan 0.000 0.415 218 A N -0.051 122.710 122.820 -0.099 0.000 1.855 218 A HA -0.132 4.188 4.320 0.000 0.000 0.215 218 A C 2.311 179.870 177.584 -0.042 0.000 1.191 218 A CA 2.280 54.284 52.037 -0.054 0.000 0.613 218 A CB -1.175 17.805 19.000 -0.035 0.000 0.829 218 A HN 0.456 nan 8.150 nan 0.000 0.442 219 T N 0.046 114.576 114.554 -0.040 0.000 2.759 219 T HA -0.194 4.156 4.350 0.000 0.000 0.269 219 T C 1.942 176.626 174.700 -0.027 0.000 1.042 219 T CA 1.590 63.673 62.100 -0.028 0.000 1.140 219 T CB -0.305 68.550 68.868 -0.022 0.000 0.864 219 T HN 0.416 nan 8.240 nan 0.000 0.455 220 M N 1.142 120.721 119.600 -0.036 0.000 2.065 220 M HA -0.121 4.359 4.480 0.000 0.000 0.259 220 M C 1.894 178.180 176.300 -0.023 0.000 1.069 220 M CA 1.755 57.038 55.300 -0.028 0.000 1.110 220 M CB -0.502 32.075 32.600 -0.038 0.000 1.328 220 M HN 0.000 nan 8.290 nan 0.000 0.405 221 K N 0.385 120.767 120.400 -0.029 0.000 2.152 221 K HA -0.203 4.117 4.320 0.000 0.000 0.206 221 K C 1.870 178.460 176.600 -0.016 0.000 1.048 221 K CA 1.617 57.891 56.287 -0.021 0.000 0.933 221 K CB -0.546 31.939 32.500 -0.024 0.000 0.721 221 K HN 0.630 nan 8.250 nan 0.000 0.447 222 E N -0.107 120.083 120.200 -0.018 0.000 2.112 222 E HA -0.105 4.245 4.350 0.000 0.000 0.190 222 E C 1.566 178.159 176.600 -0.012 0.000 0.979 222 E CA 0.812 57.204 56.400 -0.014 0.000 0.814 222 E CB 0.169 29.860 29.700 -0.015 0.000 0.762 222 E HN 0.215 nan 8.360 nan 0.000 0.460 223 C N 0.491 119.784 119.300 -0.012 0.000 2.563 223 C HA 0.201 4.662 4.460 0.000 0.000 0.268 223 C C 0.615 175.600 174.990 -0.008 0.000 1.365 223 C CA -0.400 58.613 59.018 -0.009 0.000 1.754 223 C CB 0.109 27.845 27.740 -0.006 0.000 1.932 223 C HN 0.091 nan 8.230 nan 0.000 0.536 224 V N 1.509 121.419 119.914 -0.006 0.000 2.325 224 V HA 0.216 4.336 4.120 0.000 0.000 0.280 224 V C -1.648 174.444 176.094 -0.003 0.000 1.016 224 V CA -0.912 61.386 62.300 -0.003 0.000 0.818 224 V CB 1.333 33.156 31.823 -0.001 0.000 1.019 224 V HN 0.063 nan 8.190 nan 0.000 0.434 225 P HA -0.250 nan 4.420 nan 0.000 0.217 225 P C 1.692 178.992 177.300 -0.000 0.000 1.151 225 P CA 2.007 65.106 63.100 -0.002 0.000 0.849 225 P CB 0.299 31.999 31.700 -0.000 0.000 0.787 226 A N -1.009 121.812 122.820 0.001 0.000 2.084 226 A HA 0.021 4.341 4.320 0.000 0.000 0.221 226 A C 2.016 179.601 177.584 0.002 0.000 1.161 226 A CA 1.874 53.912 52.037 0.003 0.000 0.653 226 A CB -1.673 17.329 19.000 0.005 0.000 0.802 226 A HN 0.310 nan 8.150 nan 0.000 0.457 227 G N -2.703 106.097 108.800 -0.000 0.000 2.184 227 G HA2 -0.125 3.835 3.960 0.000 0.000 0.264 227 G HA3 -0.125 3.835 3.960 0.000 0.000 0.264 227 G C 0.329 175.229 174.900 0.000 0.000 0.975 227 G CA 0.712 45.811 45.100 -0.002 0.000 0.642 227 G HN 1.641 nan 8.290 nan 0.000 0.536 228 V N 0.245 120.161 119.914 0.003 0.000 2.925 228 V HA 0.807 4.927 4.120 0.000 0.000 0.311 228 V C 0.073 176.172 176.094 0.008 0.000 1.104 228 V CA -0.535 61.769 62.300 0.007 0.000 0.954 228 V CB 1.840 33.669 31.823 0.011 0.000 1.022 228 V HN 0.593 nan 8.190 nan 0.000 0.427 229 M N 4.885 124.492 119.600 0.011 0.000 2.238 229 M HA 0.563 5.043 4.480 0.000 0.000 0.347 229 M C 0.619 176.928 176.300 0.015 0.000 1.173 229 M CA 0.493 55.800 55.300 0.012 0.000 1.147 229 M CB 0.671 33.279 32.600 0.014 0.000 1.547 229 M HN 0.845 nan 8.290 nan 0.000 0.455 230 G N 3.947 112.756 108.800 0.015 0.000 2.544 230 G HA2 0.374 4.334 3.960 0.000 0.000 0.242 230 G HA3 0.374 4.334 3.960 0.000 0.000 0.242 230 G C -0.767 174.146 174.900 0.020 0.000 1.247 230 G CA -0.560 44.551 45.100 0.018 0.000 0.840 230 G HN 0.677 nan 8.290 nan 0.000 0.578 231 Q N 1.198 121.012 119.800 0.024 0.000 2.377 231 Q HA 0.253 4.593 4.340 0.000 0.000 0.271 231 Q C -1.930 174.089 176.000 0.031 0.000 1.077 231 Q CA -1.919 53.900 55.803 0.026 0.000 0.820 231 Q CB 2.270 31.024 28.738 0.027 0.000 1.347 231 Q HN 0.175 nan 8.270 nan 0.000 0.444 232 P HA -0.210 nan 4.420 nan 0.000 0.216 232 P C 0.817 178.146 177.300 0.049 0.000 1.150 232 P CA 1.588 64.710 63.100 0.036 0.000 0.843 232 P CB 0.502 32.222 31.700 0.032 0.000 0.787 233 Q N -0.670 119.159 119.800 0.048 0.000 2.124 233 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 233 Q C 1.806 177.843 176.000 0.061 0.000 0.977 233 Q CA 1.421 57.258 55.803 0.058 0.000 0.850 233 Q CB -1.118 27.650 28.738 0.049 0.000 0.901 233 Q HN 0.337 nan 8.270 nan 0.000 0.429 234 D N -0.190 120.238 120.400 0.048 0.000 2.144 234 D HA -0.132 4.508 4.640 0.000 0.000 0.199 234 D C 1.629 177.964 176.300 0.058 0.000 0.984 234 D CA 0.901 54.928 54.000 0.044 0.000 0.834 234 D CB 0.010 40.830 40.800 0.033 0.000 0.955 234 D HN 0.224 nan 8.370 nan 0.000 0.465 235 I N 1.198 121.806 120.570 0.063 0.000 2.353 235 I HA -0.103 4.067 4.170 0.000 0.000 0.248 235 I C 2.557 178.740 176.117 0.109 0.000 1.119 235 I CA 0.427 61.773 61.300 0.076 0.000 1.417 235 I CB -1.394 36.642 38.000 0.061 0.000 1.078 235 I HN -0.138 nan 8.210 nan 0.000 0.421 236 A N 0.799 123.688 122.820 0.115 0.000 1.908 236 A HA -0.195 4.125 4.320 0.000 0.000 0.218 236 A C 2.200 179.910 177.584 0.210 0.000 1.181 236 A CA 1.461 53.601 52.037 0.171 0.000 0.627 236 A CB -0.468 18.627 19.000 0.159 0.000 0.818 236 A HN 0.349 nan 8.150 nan 0.000 0.445 237 E N -0.137 120.153 120.200 0.150 0.000 2.085 237 E HA -0.134 4.216 4.350 0.000 0.000 0.194 237 E C 2.187 178.899 176.600 0.186 0.000 0.994 237 E CA 1.495 57.979 56.400 0.140 0.000 0.801 237 E CB -0.533 29.215 29.700 0.080 0.000 0.743 237 E HN 0.444 nan 8.360 nan 0.000 0.453 238 V N 1.330 121.348 119.914 0.173 0.000 2.548 238 V HA -0.186 3.935 4.120 0.000 0.000 0.249 238 V C 2.390 178.667 176.094 0.305 0.000 1.055 238 V CA 1.075 63.511 62.300 0.226 0.000 1.065 238 V CB -0.423 31.493 31.823 0.155 0.000 0.681 238 V HN 0.178 nan 8.190 nan 0.000 0.462 239 I N 0.782 121.513 120.570 0.267 0.000 2.226 239 I HA -0.218 3.953 4.170 0.000 0.000 0.245 239 I C 2.718 179.078 176.117 0.405 0.000 1.100 239 I CA 1.490 62.965 61.300 0.293 0.000 1.374 239 I CB -0.589 37.564 38.000 0.255 0.000 1.057 239 I HN 0.287 nan 8.210 nan 0.000 0.413 240 A N 0.878 123.946 122.820 0.413 0.000 1.902 240 A HA -0.273 4.047 4.320 0.000 0.000 0.217 240 A C 2.244 180.038 177.584 0.350 0.000 1.181 240 A CA 1.552 53.767 52.037 0.296 0.000 0.623 240 A CB -1.021 18.066 19.000 0.146 0.000 0.818 240 A HN 0.472 nan 8.150 nan 0.000 0.443 241 F N 0.727 120.769 119.950 0.153 0.000 2.091 241 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 241 F C 1.784 177.661 175.800 0.128 0.000 1.103 241 F CA 1.908 59.969 58.000 0.102 0.000 1.228 241 F CB -0.370 38.677 39.000 0.078 0.000 0.984 241 F HN 0.136 nan 8.300 nan 0.000 0.477 242 L N -0.264 120.965 121.223 0.010 0.000 2.291 242 L HA -0.031 4.309 4.340 0.000 0.000 0.214 242 L C 2.455 179.327 176.870 0.002 0.000 1.120 242 L CA 0.816 55.594 54.840 -0.103 0.000 0.799 242 L CB -0.865 41.240 42.059 0.077 0.000 0.925 242 L HN 0.286 nan 8.230 nan 0.000 0.446 243 A N -1.558 121.356 122.820 0.156 0.000 2.218 243 A HA -0.043 4.277 4.320 0.000 0.000 0.209 243 A C 0.512 178.280 177.584 0.306 0.000 1.168 243 A CA 0.176 52.350 52.037 0.228 0.000 0.804 243 A CB -0.128 19.061 19.000 0.316 0.000 0.834 243 A HN 0.221 nan 8.150 nan 0.000 0.482 244 D N -0.370 120.149 120.400 0.198 0.000 2.427 244 D HA 0.332 4.973 4.640 0.000 0.000 0.226 244 D C 1.050 177.313 176.300 -0.061 0.000 1.076 244 D CA -0.435 53.604 54.000 0.064 0.000 0.849 244 D CB 0.633 41.353 40.800 -0.132 0.000 1.052 244 D HN 0.159 nan 8.370 nan 0.000 0.515 245 R N 2.381 122.867 120.500 -0.023 0.000 2.120 245 R HA -0.094 4.246 4.340 0.000 0.000 0.234 245 R C 1.589 177.855 176.300 -0.056 0.000 1.123 245 R CA 1.064 57.140 56.100 -0.040 0.000 0.975 245 R CB 0.235 30.532 30.300 -0.005 0.000 0.866 245 R HN 0.403 nan 8.270 nan 0.000 0.446 246 K N -0.363 119.998 120.400 -0.065 0.000 2.209 246 K HA -0.107 4.213 4.320 0.000 0.000 0.204 246 K C 1.878 178.452 176.600 -0.044 0.000 1.048 246 K CA 1.813 58.065 56.287 -0.058 0.000 0.940 246 K CB 0.031 32.483 32.500 -0.080 0.000 0.729 246 K HN 0.349 nan 8.250 nan 0.000 0.451 247 T N -3.276 111.237 114.554 -0.069 0.000 2.990 247 T HA 0.043 4.393 4.350 0.000 0.000 0.249 247 T C 1.355 175.975 174.700 -0.134 0.000 1.039 247 T CA 0.381 62.478 62.100 -0.006 0.000 1.036 247 T CB 0.374 69.321 68.868 0.132 0.000 0.994 247 T HN 0.095 nan 8.240 nan 0.000 0.489 248 S N 0.690 116.200 115.700 -0.317 0.000 3.082 248 S HA 0.242 4.712 4.470 0.000 0.000 0.253 248 S C 1.611 176.122 174.600 -0.148 0.000 0.961 248 S CA 0.285 58.255 58.200 -0.384 0.000 1.129 248 S CB -0.105 62.523 63.200 -0.953 0.000 1.083 248 S HN 0.450 nan 8.310 nan 0.000 0.605 249 S N 1.051 116.717 115.700 -0.056 0.000 2.392 249 S HA -0.244 4.226 4.470 0.000 0.000 0.232 249 S C 1.330 175.989 174.600 0.099 0.000 1.041 249 S CA 1.203 59.411 58.200 0.014 0.000 1.026 249 S CB -0.997 62.221 63.200 0.030 0.000 0.845 249 S HN 0.609 nan 8.310 nan 0.000 0.465 250 Y N 1.932 122.205 120.300 -0.045 0.000 2.529 250 Y HA 0.455 5.005 4.550 0.000 0.000 0.290 250 Y C 0.468 176.352 175.900 -0.026 0.000 1.177 250 Y CA -1.391 56.693 58.100 -0.028 0.000 1.305 250 Y CB -0.235 38.214 38.460 -0.018 0.000 1.047 250 Y HN 0.270 nan 8.280 nan 0.000 0.522 251 I N 2.071 122.636 120.570 -0.008 0.000 2.352 251 I HA 0.189 4.359 4.170 0.000 0.000 0.290 251 I C -0.619 175.461 176.117 -0.061 0.000 1.036 251 I CA 0.046 61.315 61.300 -0.052 0.000 1.336 251 I CB 0.603 38.596 38.000 -0.011 0.000 1.407 251 I HN -0.127 nan 8.210 nan 0.000 0.497 252 I N 4.928 125.451 120.570 -0.079 0.000 2.571 252 I HA 0.314 4.484 4.170 0.000 0.000 0.289 252 I C 0.740 176.846 176.117 -0.018 0.000 1.115 252 I CA -0.461 60.805 61.300 -0.057 0.000 1.045 252 I CB 1.993 39.930 38.000 -0.105 0.000 1.238 252 I HN 0.811 nan 8.210 nan 0.000 0.424 253 G N 3.463 112.263 108.800 -0.000 0.000 2.168 253 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 253 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 253 G C 0.024 174.953 174.900 0.049 0.000 0.997 253 G CA 0.440 45.540 45.100 0.001 0.000 0.708 253 G HN 0.801 nan 8.290 nan 0.000 0.520 254 H N 0.111 119.169 119.070 -0.020 0.000 2.562 254 H HA 0.628 5.184 4.556 0.000 0.000 0.352 254 H C 0.312 175.650 175.328 0.017 0.000 1.125 254 H CA -0.093 55.956 56.048 0.001 0.000 1.379 254 H CB 0.880 30.652 29.762 0.017 0.000 1.464 254 H HN 0.130 nan 8.280 nan 0.000 0.563 255 Q N 3.801 123.197 119.800 -0.673 0.000 2.465 255 Q HA 0.254 4.594 4.340 0.000 0.000 0.237 255 Q C -0.708 174.948 176.000 -0.574 0.000 1.051 255 Q CA -0.104 55.438 55.803 -0.434 0.000 0.874 255 Q CB 0.560 29.140 28.738 -0.263 0.000 1.207 255 Q HN 0.547 nan 8.270 nan 0.000 0.508 256 L N 3.284 124.367 121.223 -0.232 0.000 2.325 256 L HA 0.306 4.646 4.340 0.000 0.000 0.284 256 L C -0.733 176.147 176.870 0.017 0.000 1.089 256 L CA -0.618 54.224 54.840 0.003 0.000 0.836 256 L CB 0.567 42.742 42.059 0.193 0.000 1.184 256 L HN 0.307 nan 8.230 nan 0.000 0.444 257 V N 5.972 125.901 119.914 0.026 0.000 2.488 257 V HA 0.140 4.260 4.120 0.000 0.000 0.277 257 V C 0.163 176.286 176.094 0.048 0.000 1.046 257 V CA -0.317 62.004 62.300 0.033 0.000 0.986 257 V CB 1.462 33.307 31.823 0.037 0.000 0.989 257 V HN 0.468 nan 8.190 nan 0.000 0.475 258 V N 4.999 124.939 119.914 0.043 0.000 2.383 258 V HA 0.356 4.476 4.120 0.000 0.000 0.264 258 V C -0.121 175.993 176.094 0.033 0.000 1.001 258 V CA -0.399 61.925 62.300 0.040 0.000 0.828 258 V CB 0.990 32.841 31.823 0.047 0.000 1.069 258 V HN 1.066 nan 8.190 nan 0.000 0.451 259 D N 1.596 122.013 120.400 0.029 0.000 2.620 259 D HA 0.197 4.837 4.640 0.000 0.000 0.260 259 D C 1.336 177.646 176.300 0.017 0.000 1.367 259 D CA 0.256 54.270 54.000 0.024 0.000 0.805 259 D CB 0.584 41.400 40.800 0.027 0.000 1.096 259 D HN 0.622 nan 8.370 nan 0.000 0.488 260 G N 0.274 109.084 108.800 0.016 0.000 2.200 260 G HA2 -0.143 3.817 3.960 0.000 0.000 0.267 260 G HA3 -0.143 3.817 3.960 0.000 0.000 0.267 260 G C 1.285 176.190 174.900 0.009 0.000 0.993 260 G CA 0.841 45.948 45.100 0.011 0.000 0.701 260 G HN 1.515 nan 8.290 nan 0.000 0.524 261 G N -1.913 106.894 108.800 0.012 0.000 2.175 261 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 261 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 261 G C 1.468 176.371 174.900 0.004 0.000 0.982 261 G CA 1.290 46.396 45.100 0.010 0.000 0.641 261 G HN 1.492 nan 8.290 nan 0.000 0.527 262 S N 0.901 116.601 115.700 0.001 0.000 2.365 262 S HA -0.190 4.280 4.470 0.000 0.000 0.225 262 S C 2.621 177.202 174.600 -0.032 0.000 1.039 262 S CA 2.503 60.696 58.200 -0.012 0.000 1.033 262 S CB -0.416 62.778 63.200 -0.009 0.000 0.887 262 S HN 1.593 nan 8.310 nan 0.000 0.447 263 S N 1.413 117.099 115.700 -0.023 0.000 2.507 263 S HA 0.091 4.561 4.470 0.000 0.000 0.235 263 S C 1.495 176.086 174.600 -0.016 0.000 0.988 263 S CA 0.566 58.739 58.200 -0.045 0.000 0.944 263 S CB -0.551 62.670 63.200 0.035 0.000 0.762 263 S HN 0.457 nan 8.310 nan 0.000 0.526 264 L N 0.556 121.780 121.223 0.001 0.000 2.558 264 L HA 0.242 4.582 4.340 0.000 0.000 0.225 264 L C 0.623 177.493 176.870 0.000 0.000 1.128 264 L CA -0.073 54.773 54.840 0.011 0.000 0.868 264 L CB -0.305 41.764 42.059 0.016 0.000 1.006 264 L HN 0.295 nan 8.230 nan 0.000 0.454 265 I N 0.000 120.561 120.570 -0.015 0.000 2.984 265 I HA 0.000 4.170 4.170 0.000 0.000 0.288 265 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 265 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494