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 3bf7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLNIRAQTA QNQHNNSPIV LVHGLFGSLD NLGVLARDLV NDHNIIQVDV DATA SEQUENCE RNHGLSPREP VMNYPAMAQD LVDTLDALQI DKATFIGHSM GGKAVMALTA DATA SEQUENCE LAPDRIDKLV AIDIAPVDYH VRRHDEIFAA INAVSESDAQ TRQQAAAIMR DATA SEQUENCE QHLNEEGVIQ FLLKSFVDGE WRFNVPVLWD QYPHIVGWEK IPAWDHPALF DATA SEQUENCE IPGGNSPYVS EQYRDDLLAQ FPQARAHVIA GAGHWVHAEK PDAVLRAIRR DATA SEQUENCE YLNDH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 1.638 122.058 120.400 0.033 0.000 2.350 2 K HA 0.653 4.972 4.320 -0.001 0.000 0.279 2 K C -0.610 176.019 176.600 0.048 0.000 1.027 2 K CA -0.182 56.128 56.287 0.039 0.000 0.969 2 K CB 0.615 33.136 32.500 0.035 0.000 0.954 2 K HN 0.513 nan 8.250 nan 0.000 0.474 3 L N 1.675 122.931 121.223 0.056 0.000 2.358 3 L HA 0.272 4.611 4.340 -0.001 0.000 0.268 3 L C 0.595 177.505 176.870 0.068 0.000 1.032 3 L CA -0.950 53.931 54.840 0.069 0.000 0.805 3 L CB 1.055 43.160 42.059 0.077 0.000 1.253 3 L HN 0.692 nan 8.230 nan 0.000 0.452 4 N N 2.424 121.172 118.700 0.080 0.000 2.497 4 N HA 0.273 5.012 4.740 -0.001 0.000 0.268 4 N C -1.111 174.445 175.510 0.077 0.000 1.171 4 N CA -0.310 52.784 53.050 0.073 0.000 0.948 4 N CB 0.840 39.376 38.487 0.081 0.000 1.069 4 N HN 0.464 nan 8.380 nan 0.000 0.460 5 I N -0.283 120.323 120.570 0.061 0.000 3.095 5 I HA 0.576 4.745 4.170 -0.001 0.000 0.310 5 I C -1.352 174.792 176.117 0.045 0.000 1.196 5 I CA -1.215 60.119 61.300 0.056 0.000 0.985 5 I CB 1.799 39.826 38.000 0.045 0.000 1.250 5 I HN 0.534 nan 8.210 nan 0.000 0.446 6 R N 2.933 123.458 120.500 0.042 0.000 2.435 6 R HA 0.837 5.177 4.340 -0.001 0.000 0.308 6 R C -1.361 174.954 176.300 0.024 0.000 0.975 6 R CA -0.177 55.943 56.100 0.033 0.000 0.867 6 R CB 1.215 31.538 30.300 0.038 0.000 1.171 6 R HN 1.013 nan 8.270 nan 0.000 0.470 7 A N 3.544 126.375 122.820 0.018 0.000 2.337 7 A HA 0.670 4.989 4.320 -0.001 0.000 0.329 7 A C -1.144 176.447 177.584 0.012 0.000 1.146 7 A CA -0.564 51.480 52.037 0.012 0.000 0.800 7 A CB 1.384 20.390 19.000 0.009 0.000 1.220 7 A HN 0.689 nan 8.150 nan 0.000 0.472 8 Q N 0.705 120.512 119.800 0.012 0.000 2.289 8 Q HA 0.444 4.783 4.340 -0.001 0.000 0.270 8 Q C -1.104 174.907 176.000 0.017 0.000 1.038 8 Q CA -0.431 55.381 55.803 0.015 0.000 0.812 8 Q CB 1.922 30.671 28.738 0.018 0.000 1.300 8 Q HN 0.725 nan 8.270 nan 0.000 0.427 9 T N 1.883 116.446 114.554 0.016 0.000 2.907 9 T HA 0.407 4.756 4.350 -0.001 0.000 0.298 9 T C 0.047 174.762 174.700 0.024 0.000 1.017 9 T CA -0.043 62.067 62.100 0.016 0.000 1.118 9 T CB 0.962 69.836 68.868 0.009 0.000 0.948 9 T HN 0.682 nan 8.240 nan 0.000 0.531 10 A N 2.743 125.581 122.820 0.030 0.000 2.540 10 A HA 0.050 4.370 4.320 -0.001 0.000 0.239 10 A C 1.296 178.899 177.584 0.032 0.000 1.061 10 A CA -0.065 51.998 52.037 0.043 0.000 0.758 10 A CB 0.043 19.068 19.000 0.042 0.000 0.991 10 A HN 0.967 nan 8.150 nan 0.000 0.502 11 Q N 0.671 120.498 119.800 0.044 0.000 2.369 11 Q HA -0.019 4.321 4.340 -0.001 0.000 0.206 11 Q C -0.361 175.656 176.000 0.027 0.000 0.963 11 Q CA 0.739 56.562 55.803 0.034 0.000 0.894 11 Q CB 0.069 28.831 28.738 0.040 0.000 0.965 11 Q HN 0.737 nan 8.270 nan 0.000 0.475 12 N N 0.316 119.041 118.700 0.042 0.000 2.324 12 N HA 0.136 4.875 4.740 -0.001 0.000 0.285 12 N C -1.372 174.063 175.510 -0.125 0.000 1.076 12 N CA -0.432 52.600 53.050 -0.028 0.000 0.864 12 N CB 1.688 40.243 38.487 0.113 0.000 1.632 12 N HN -0.074 nan 8.380 nan 0.000 0.478 13 Q N 1.213 120.852 119.800 -0.269 0.000 2.295 13 Q HA 0.160 4.499 4.340 -0.001 0.000 0.259 13 Q C -0.122 175.586 176.000 -0.487 0.000 0.976 13 Q CA 0.423 56.077 55.803 -0.249 0.000 0.923 13 Q CB 0.297 28.936 28.738 -0.165 0.000 1.185 13 Q HN 0.596 nan 8.270 nan 0.000 0.410 14 H N 2.357 121.371 119.070 -0.092 0.000 3.052 14 H HA 0.083 4.639 4.556 -0.001 0.000 0.257 14 H C 0.092 175.363 175.328 -0.095 0.000 1.193 14 H CA -0.272 55.716 56.048 -0.101 0.000 1.072 14 H CB 0.834 30.507 29.762 -0.149 0.000 1.685 14 H HN 0.681 nan 8.280 nan 0.000 0.630 15 N N 2.138 120.833 118.700 -0.008 0.000 2.735 15 N HA -0.166 4.574 4.740 -0.001 0.000 0.248 15 N C -0.953 174.549 175.510 -0.012 0.000 1.083 15 N CA 0.234 53.277 53.050 -0.012 0.000 0.703 15 N CB -0.865 37.618 38.487 -0.007 0.000 1.005 15 N HN 0.385 nan 8.380 nan 0.000 0.550 16 N N -0.140 118.538 118.700 -0.035 0.000 2.466 16 N HA 0.254 4.993 4.740 -0.001 0.000 0.294 16 N C -0.292 175.236 175.510 0.030 0.000 1.129 16 N CA -0.265 52.766 53.050 -0.032 0.000 0.931 16 N CB 1.219 39.589 38.487 -0.195 0.000 1.193 16 N HN 0.053 nan 8.380 nan 0.000 0.500 17 S N 1.951 117.690 115.700 0.064 0.000 2.572 17 S HA 0.208 4.678 4.470 -0.001 0.000 0.279 17 S C -2.003 172.644 174.600 0.077 0.000 1.341 17 S CA -0.690 57.540 58.200 0.050 0.000 1.043 17 S CB 0.412 63.632 63.200 0.033 0.000 0.887 17 S HN 0.455 nan 8.310 nan 0.000 0.516 18 P HA 0.268 nan 4.420 nan 0.000 0.272 18 P C -0.887 176.356 177.300 -0.095 0.000 1.230 18 P CA -0.185 62.910 63.100 -0.007 0.000 0.788 18 P CB 0.482 32.156 31.700 -0.042 0.000 0.949 19 I N 0.936 121.430 120.570 -0.127 0.000 2.406 19 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 19 I C -0.150 175.813 176.117 -0.257 0.000 0.999 19 I CA -1.115 60.048 61.300 -0.229 0.000 1.124 19 I CB 2.087 39.938 38.000 -0.248 0.000 1.289 19 I HN -0.018 nan 8.210 nan 0.000 0.441 20 V N 7.449 127.115 119.914 -0.414 0.000 2.398 20 V HA 0.413 4.533 4.120 -0.001 0.000 0.286 20 V C -0.007 175.976 176.094 -0.184 0.000 1.026 20 V CA -0.515 61.575 62.300 -0.350 0.000 0.868 20 V CB 1.627 33.067 31.823 -0.639 0.000 0.982 20 V HN 0.465 nan 8.190 nan 0.000 0.443 21 L N 5.633 126.806 121.223 -0.084 0.000 2.307 21 L HA 0.669 5.009 4.340 -0.001 0.000 0.284 21 L C -0.708 176.164 176.870 0.002 0.000 1.023 21 L CA -0.681 54.133 54.840 -0.043 0.000 0.810 21 L CB 1.877 43.911 42.059 -0.041 0.000 1.231 21 L HN 0.364 nan 8.230 nan 0.000 0.423 22 V N 1.776 121.684 119.914 -0.011 0.000 2.443 22 V HA 0.260 4.380 4.120 -0.001 0.000 0.293 22 V C -0.176 175.866 176.094 -0.087 0.000 1.021 22 V CA -0.901 61.364 62.300 -0.058 0.000 0.848 22 V CB 1.048 32.839 31.823 -0.053 0.000 0.998 22 V HN 0.843 nan 8.190 nan 0.000 0.424 23 H N 2.711 121.798 119.070 0.029 0.000 2.598 23 H HA 0.750 5.305 4.556 -0.001 0.000 0.371 23 H C 0.550 175.908 175.328 0.051 0.000 1.468 23 H CA 0.273 56.370 56.048 0.082 0.000 1.454 23 H CB 0.624 30.484 29.762 0.163 0.000 1.579 23 H HN 0.685 nan 8.280 nan 0.000 0.611 24 G N -0.584 108.439 108.800 0.373 0.000 2.642 24 G HA2 0.378 4.338 3.960 -0.001 0.000 0.291 24 G HA3 0.378 4.338 3.960 -0.001 0.000 0.291 24 G C -0.821 174.267 174.900 0.313 0.000 1.345 24 G CA -0.976 44.233 45.100 0.182 0.000 1.043 24 G HN 0.744 nan 8.290 nan 0.000 0.528 25 L N -0.654 120.663 121.223 0.157 0.000 2.578 25 L HA 0.237 4.577 4.340 -0.001 0.000 0.279 25 L C 0.321 177.414 176.870 0.372 0.000 1.227 25 L CA 0.595 55.482 54.840 0.079 0.000 0.900 25 L CB -0.735 41.201 42.059 -0.205 0.000 1.144 25 L HN 0.652 nan 8.230 nan 0.000 0.496 26 F N 1.418 121.632 119.950 0.442 0.000 2.871 26 F HA -0.196 4.330 4.527 -0.001 0.000 0.326 26 F C 1.190 177.172 175.800 0.303 0.000 0.675 26 F CA 0.967 58.995 58.000 0.047 0.000 1.188 26 F CB -2.306 36.542 39.000 -0.253 0.000 1.567 26 F HN 0.685 nan 8.300 nan 0.000 0.325 27 G N -0.528 108.658 108.800 0.643 0.000 2.531 27 G HA2 0.692 4.652 3.960 -0.001 0.000 0.281 27 G HA3 0.692 4.652 3.960 -0.001 0.000 0.281 27 G C -0.067 174.663 174.900 -0.285 0.000 1.382 27 G CA 0.247 45.560 45.100 0.355 0.000 1.045 27 G HN 0.835 nan 8.290 nan 0.000 0.533 28 S N -1.993 113.385 115.700 -0.535 0.000 2.656 28 S HA 0.327 4.796 4.470 -0.001 0.000 0.273 28 S C 0.748 175.238 174.600 -0.184 0.000 1.168 28 S CA -0.021 57.896 58.200 -0.471 0.000 0.817 28 S CB 1.007 64.168 63.200 -0.064 0.000 1.146 28 S HN 1.289 nan 8.310 nan 0.000 0.475 29 L N -1.300 119.961 121.223 0.064 0.000 2.349 29 L HA 0.208 4.548 4.340 -0.001 0.000 0.220 29 L C 1.199 178.141 176.870 0.121 0.000 1.130 29 L CA 1.678 56.619 54.840 0.168 0.000 0.791 29 L CB -1.237 40.909 42.059 0.145 0.000 0.918 29 L HN 0.600 nan 8.230 nan 0.000 0.444 30 D N -0.102 120.355 120.400 0.094 0.000 2.317 30 D HA -0.109 4.530 4.640 -0.001 0.000 0.211 30 D C 1.948 178.329 176.300 0.135 0.000 0.966 30 D CA 0.649 54.706 54.000 0.096 0.000 0.876 30 D CB -0.145 40.701 40.800 0.076 0.000 0.927 30 D HN 0.490 nan 8.370 nan 0.000 0.519 31 N N -0.263 118.551 118.700 0.189 0.000 2.223 31 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 31 N C 0.759 176.410 175.510 0.235 0.000 1.016 31 N CA 0.757 53.974 53.050 0.279 0.000 0.863 31 N CB 0.069 38.822 38.487 0.442 0.000 0.983 31 N HN 0.015 nan 8.380 nan 0.000 0.429 32 L N -0.405 120.897 121.223 0.132 0.000 2.741 32 L HA 0.377 4.717 4.340 -0.001 0.000 0.237 32 L C 1.861 178.758 176.870 0.045 0.000 1.178 32 L CA -0.012 54.844 54.840 0.027 0.000 0.973 32 L CB -0.016 41.999 42.059 -0.074 0.000 1.255 32 L HN 0.092 nan 8.230 nan 0.000 0.498 33 G N -0.664 108.182 108.800 0.077 0.000 2.450 33 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.220 33 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.220 33 G C 1.665 176.592 174.900 0.045 0.000 1.130 33 G CA 1.093 46.226 45.100 0.055 0.000 0.760 33 G HN 0.285 nan 8.290 nan 0.000 0.557 34 V N 0.583 120.534 119.914 0.061 0.000 2.490 34 V HA -0.084 4.036 4.120 -0.001 0.000 0.250 34 V C 2.720 178.830 176.094 0.027 0.000 1.061 34 V CA 1.743 64.071 62.300 0.047 0.000 1.064 34 V CB -0.177 31.682 31.823 0.061 0.000 0.670 34 V HN 0.429 nan 8.190 nan 0.000 0.461 35 L N -0.141 121.092 121.223 0.016 0.000 2.095 35 L HA 0.054 4.394 4.340 -0.001 0.000 0.204 35 L C 2.821 179.678 176.870 -0.022 0.000 1.080 35 L CA 1.291 56.121 54.840 -0.016 0.000 0.759 35 L CB -0.971 41.057 42.059 -0.052 0.000 0.914 35 L HN 0.379 nan 8.230 nan 0.000 0.439 36 A N 0.448 123.260 122.820 -0.014 0.000 1.933 36 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 36 A C 2.374 179.961 177.584 0.006 0.000 1.175 36 A CA 1.408 53.438 52.037 -0.011 0.000 0.628 36 A CB -0.494 18.506 19.000 0.001 0.000 0.814 36 A HN 0.314 nan 8.150 nan 0.000 0.444 37 R N -0.664 119.844 120.500 0.013 0.000 2.152 37 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 37 R C 1.774 178.086 176.300 0.019 0.000 1.117 37 R CA 1.380 57.491 56.100 0.018 0.000 0.981 37 R CB -0.229 30.083 30.300 0.020 0.000 0.870 37 R HN 0.720 nan 8.270 nan 0.000 0.451 38 D N 0.478 120.887 120.400 0.014 0.000 2.259 38 D HA -0.033 4.606 4.640 -0.001 0.000 0.216 38 D C 1.835 178.152 176.300 0.029 0.000 0.961 38 D CA 0.512 54.522 54.000 0.016 0.000 0.878 38 D CB 0.297 41.101 40.800 0.007 0.000 1.009 38 D HN 0.129 nan 8.370 nan 0.000 0.490 39 L N 0.946 122.177 121.223 0.014 0.000 2.275 39 L HA -0.056 4.283 4.340 -0.001 0.000 0.215 39 L C 2.526 179.473 176.870 0.128 0.000 1.119 39 L CA 0.184 55.043 54.840 0.033 0.000 0.790 39 L CB -0.112 41.880 42.059 -0.112 0.000 0.919 39 L HN -0.020 nan 8.230 nan 0.000 0.443 40 V N 0.241 120.200 119.914 0.075 0.000 3.141 40 V HA -0.156 3.963 4.120 -0.001 0.000 0.265 40 V C 2.035 178.181 176.094 0.087 0.000 1.126 40 V CA 1.218 63.567 62.300 0.081 0.000 1.141 40 V CB -0.523 31.327 31.823 0.046 0.000 0.743 40 V HN 0.517 nan 8.190 nan 0.000 0.492 41 N N 1.757 120.507 118.700 0.084 0.000 2.223 41 N HA -0.100 4.640 4.740 -0.001 0.000 0.185 41 N C 0.862 176.424 175.510 0.087 0.000 1.016 41 N CA 1.771 54.863 53.050 0.070 0.000 0.863 41 N CB -0.043 38.471 38.487 0.047 0.000 0.983 41 N HN 0.835 nan 8.380 nan 0.000 0.429 42 D N -2.124 118.321 120.400 0.075 0.000 2.594 42 D HA 0.114 4.753 4.640 -0.001 0.000 0.256 42 D C -0.551 175.593 176.300 -0.261 0.000 1.393 42 D CA -0.277 53.711 54.000 -0.020 0.000 0.797 42 D CB -0.585 39.996 40.800 -0.366 0.000 1.110 42 D HN 0.127 nan 8.370 nan 0.000 0.495 43 H N -0.733 118.359 119.070 0.035 0.000 3.012 43 H HA 0.470 5.026 4.556 -0.001 0.000 0.367 43 H C -0.566 174.762 175.328 -0.001 0.000 1.211 43 H CA -0.784 55.269 56.048 0.009 0.000 1.139 43 H CB 1.004 30.753 29.762 -0.022 0.000 1.838 43 H HN -0.201 nan 8.280 nan 0.000 0.550 44 N N 1.501 120.270 118.700 0.116 0.000 2.530 44 N HA 0.190 4.929 4.740 -0.001 0.000 0.273 44 N C -0.549 174.984 175.510 0.038 0.000 1.173 44 N CA -0.094 52.988 53.050 0.053 0.000 0.967 44 N CB 0.687 39.188 38.487 0.023 0.000 1.109 44 N HN 0.363 nan 8.380 nan 0.000 0.453 45 I N 2.483 123.061 120.570 0.014 0.000 2.530 45 I HA 0.431 4.600 4.170 -0.001 0.000 0.297 45 I C -0.294 175.808 176.117 -0.024 0.000 1.011 45 I CA -0.672 60.618 61.300 -0.016 0.000 1.107 45 I CB 1.452 39.447 38.000 -0.007 0.000 1.285 45 I HN 0.274 nan 8.210 nan 0.000 0.436 46 I N 4.746 125.287 120.570 -0.049 0.000 2.468 46 I HA 0.293 4.463 4.170 -0.001 0.000 0.284 46 I C -0.245 175.859 176.117 -0.022 0.000 1.038 46 I CA -0.282 60.998 61.300 -0.034 0.000 1.083 46 I CB 1.581 39.549 38.000 -0.054 0.000 1.223 46 I HN 0.428 nan 8.210 nan 0.000 0.443 47 Q N 5.135 124.942 119.800 0.012 0.000 2.314 47 Q HA 0.678 5.018 4.340 -0.001 0.000 0.259 47 Q C -0.454 175.588 176.000 0.071 0.000 0.951 47 Q CA -0.774 55.053 55.803 0.041 0.000 0.909 47 Q CB 2.614 31.384 28.738 0.052 0.000 1.236 47 Q HN 0.619 nan 8.270 nan 0.000 0.444 48 V N -0.915 119.055 119.914 0.093 0.000 2.732 48 V HA 0.541 4.660 4.120 -0.001 0.000 0.310 48 V C -0.618 175.600 176.094 0.206 0.000 1.053 48 V CA -0.908 61.462 62.300 0.115 0.000 0.957 48 V CB 2.118 33.991 31.823 0.084 0.000 1.018 48 V HN 0.558 nan 8.190 nan 0.000 0.452 49 D N 2.269 122.797 120.400 0.213 0.000 2.280 49 D HA 0.488 5.127 4.640 -0.001 0.000 0.236 49 D C 0.003 176.469 176.300 0.277 0.000 1.082 49 D CA 0.024 54.232 54.000 0.346 0.000 0.834 49 D CB 1.870 42.821 40.800 0.252 0.000 1.100 49 D HN 0.562 nan 8.370 nan 0.000 0.486 50 V N 3.131 123.214 119.914 0.281 0.000 3.096 50 V HA 0.041 4.161 4.120 -0.001 0.000 0.306 50 V C 1.115 177.351 176.094 0.237 0.000 1.088 50 V CA -0.400 61.935 62.300 0.059 0.000 1.129 50 V CB 0.466 32.130 31.823 -0.267 0.000 1.014 50 V HN 0.562 nan 8.190 nan 0.000 0.486 51 R N 2.656 123.257 120.500 0.167 0.000 2.697 51 R HA 0.035 4.375 4.340 -0.001 0.000 0.265 51 R C 0.410 176.883 176.300 0.289 0.000 1.009 51 R CA 0.753 56.961 56.100 0.180 0.000 1.099 51 R CB -0.617 29.744 30.300 0.103 0.000 0.965 51 R HN 0.816 nan 8.270 nan 0.000 0.428 52 N N -0.890 117.936 118.700 0.209 0.000 2.828 52 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 52 N C -1.112 174.438 175.510 0.066 0.000 1.044 52 N CA 1.295 54.431 53.050 0.143 0.000 0.851 52 N CB -0.876 37.667 38.487 0.093 0.000 1.136 52 N HN 0.684 nan 8.380 nan 0.000 0.572 53 H N -1.425 117.786 119.070 0.235 0.000 2.865 53 H HA 0.496 5.051 4.556 -0.001 0.000 0.372 53 H C 1.223 176.677 175.328 0.209 0.000 1.173 53 H CA -0.229 55.995 56.048 0.293 0.000 1.147 53 H CB 1.605 31.599 29.762 0.386 0.000 1.805 53 H HN 0.179 nan 8.280 nan 0.000 0.553 54 G N 0.660 109.625 108.800 0.274 0.000 2.672 54 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.324 54 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.324 54 G C 0.423 175.391 174.900 0.113 0.000 1.286 54 G CA 0.723 45.914 45.100 0.151 0.000 1.004 54 G HN 0.535 nan 8.290 nan 0.000 0.548 55 L N 1.181 122.464 121.223 0.101 0.000 2.872 55 L HA 0.367 4.707 4.340 -0.001 0.000 0.245 55 L C 1.131 178.054 176.870 0.088 0.000 1.211 55 L CA -0.195 54.689 54.840 0.074 0.000 1.013 55 L CB 0.425 42.512 42.059 0.047 0.000 1.326 55 L HN 0.318 nan 8.230 nan 0.000 0.525 56 S N 0.194 115.969 115.700 0.124 0.000 2.632 56 S HA 0.347 4.817 4.470 -0.001 0.000 0.267 56 S C -2.135 172.527 174.600 0.103 0.000 1.276 56 S CA -0.940 57.331 58.200 0.119 0.000 0.998 56 S CB 1.046 64.339 63.200 0.155 0.000 0.953 56 S HN -0.014 nan 8.310 nan 0.000 0.547 57 P HA 0.268 nan 4.420 nan 0.000 0.270 57 P C -0.790 176.559 177.300 0.081 0.000 1.223 57 P CA -0.209 62.934 63.100 0.071 0.000 0.785 57 P CB 0.486 32.220 31.700 0.057 0.000 0.923 58 R N 1.656 122.198 120.500 0.069 0.000 2.486 58 R HA 0.586 4.926 4.340 -0.001 0.000 0.286 58 R C -0.083 176.252 176.300 0.059 0.000 0.999 58 R CA -0.159 55.984 56.100 0.072 0.000 0.993 58 R CB 0.723 31.064 30.300 0.070 0.000 1.084 58 R HN 0.372 nan 8.270 nan 0.000 0.487 59 E N 2.093 122.329 120.200 0.059 0.000 2.354 59 E HA 0.198 4.548 4.350 -0.001 0.000 0.283 59 E C -2.244 174.383 176.600 0.046 0.000 0.938 59 E CA -1.782 54.645 56.400 0.044 0.000 0.777 59 E CB 1.924 31.646 29.700 0.036 0.000 1.222 59 E HN 0.254 nan 8.360 nan 0.000 0.423 60 P HA -0.036 nan 4.420 nan 0.000 0.226 60 P C 0.417 177.739 177.300 0.037 0.000 1.153 60 P CA 0.595 63.722 63.100 0.046 0.000 0.777 60 P CB 0.393 32.118 31.700 0.041 0.000 0.794 61 V N 0.961 120.885 119.914 0.017 0.000 2.461 61 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 61 V C 0.192 176.274 176.094 -0.020 0.000 1.047 61 V CA 0.156 62.450 62.300 -0.009 0.000 0.955 61 V CB 0.917 32.721 31.823 -0.031 0.000 0.988 61 V HN -0.029 nan 8.190 nan 0.000 0.471 62 M N 6.553 126.131 119.600 -0.035 0.000 1.988 62 M HA 0.436 4.916 4.480 -0.001 0.000 0.243 62 M C -0.797 175.399 176.300 -0.173 0.000 0.897 62 M CA -0.608 54.647 55.300 -0.076 0.000 0.935 62 M CB 0.632 33.219 32.600 -0.022 0.000 1.956 62 M HN 0.852 nan 8.290 nan 0.000 0.389 63 N N 0.197 118.741 118.700 -0.259 0.000 2.571 63 N HA 0.420 5.160 4.740 -0.001 0.000 0.273 63 N C -0.380 174.881 175.510 -0.415 0.000 1.340 63 N CA -0.763 52.064 53.050 -0.371 0.000 0.789 63 N CB 0.637 38.943 38.487 -0.301 0.000 1.514 63 N HN 0.184 nan 8.380 nan 0.000 0.499 64 Y N -0.817 119.426 120.300 -0.095 0.000 2.242 64 Y HA 0.143 4.693 4.550 -0.001 0.000 0.291 64 Y C -0.947 174.878 175.900 -0.126 0.000 1.137 64 Y CA 0.709 58.753 58.100 -0.093 0.000 1.181 64 Y CB -1.450 36.955 38.460 -0.092 0.000 0.989 64 Y HN 0.549 nan 8.280 nan 0.000 0.527 65 P HA -0.155 nan 4.420 nan 0.000 0.217 65 P C 1.445 178.707 177.300 -0.063 0.000 1.150 65 P CA 2.185 65.239 63.100 -0.075 0.000 0.832 65 P CB -0.048 31.588 31.700 -0.107 0.000 0.787 66 A N -0.912 121.861 122.820 -0.079 0.000 1.902 66 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 66 A C 2.173 179.731 177.584 -0.043 0.000 1.181 66 A CA 1.749 53.747 52.037 -0.064 0.000 0.623 66 A CB -1.420 17.532 19.000 -0.079 0.000 0.818 66 A HN 0.097 nan 8.150 nan 0.000 0.443 67 M N -0.661 118.913 119.600 -0.043 0.000 2.229 67 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 67 M C 2.486 178.781 176.300 -0.008 0.000 1.063 67 M CA 1.229 56.522 55.300 -0.012 0.000 1.114 67 M CB -0.359 32.248 32.600 0.012 0.000 1.387 67 M HN 0.505 nan 8.290 nan 0.000 0.420 68 A N -0.175 122.636 122.820 -0.015 0.000 1.898 68 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 68 A C 1.973 179.520 177.584 -0.061 0.000 1.181 68 A CA 1.768 53.768 52.037 -0.063 0.000 0.620 68 A CB -0.676 18.279 19.000 -0.074 0.000 0.819 68 A HN 0.443 nan 8.150 nan 0.000 0.442 69 Q N 0.382 120.157 119.800 -0.042 0.000 2.124 69 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 69 Q C 1.247 177.241 176.000 -0.009 0.000 0.977 69 Q CA 2.113 57.898 55.803 -0.029 0.000 0.850 69 Q CB -0.381 28.341 28.738 -0.027 0.000 0.901 69 Q HN 0.606 nan 8.270 nan 0.000 0.429 70 D N -0.231 120.167 120.400 -0.004 0.000 2.149 70 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 70 D C 1.802 178.122 176.300 0.033 0.000 0.990 70 D CA 1.122 55.132 54.000 0.017 0.000 0.839 70 D CB -0.160 40.653 40.800 0.021 0.000 0.948 70 D HN 0.332 nan 8.370 nan 0.000 0.460 71 L N 0.183 121.421 121.223 0.026 0.000 2.056 71 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 71 L C 2.520 179.443 176.870 0.089 0.000 1.078 71 L CA 0.561 55.447 54.840 0.076 0.000 0.749 71 L CB -0.380 41.686 42.059 0.012 0.000 0.901 71 L HN -0.047 nan 8.230 nan 0.000 0.433 72 V N -0.218 119.715 119.914 0.032 0.000 2.295 72 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 72 V C 2.104 178.226 176.094 0.047 0.000 1.049 72 V CA 1.876 64.200 62.300 0.041 0.000 1.024 72 V CB -0.525 31.302 31.823 0.008 0.000 0.648 72 V HN 0.428 nan 8.190 nan 0.000 0.447 73 D N -0.124 120.297 120.400 0.035 0.000 2.144 73 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 73 D C 2.256 178.582 176.300 0.043 0.000 0.984 73 D CA 1.790 55.810 54.000 0.034 0.000 0.834 73 D CB -0.319 40.497 40.800 0.026 0.000 0.955 73 D HN 0.408 nan 8.370 nan 0.000 0.465 74 T N 1.007 115.595 114.554 0.056 0.000 2.812 74 T HA -0.007 4.343 4.350 -0.001 0.000 0.264 74 T C 2.229 176.966 174.700 0.061 0.000 1.042 74 T CA 0.362 62.498 62.100 0.060 0.000 1.140 74 T CB -0.122 68.790 68.868 0.074 0.000 0.870 74 T HN 0.119 nan 8.240 nan 0.000 0.445 75 L N 0.929 122.201 121.223 0.082 0.000 2.046 75 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 75 L C 2.458 179.359 176.870 0.052 0.000 1.077 75 L CA 1.180 56.065 54.840 0.076 0.000 0.747 75 L CB -0.583 41.546 42.059 0.118 0.000 0.896 75 L HN 0.170 nan 8.230 nan 0.000 0.432 76 D N 0.286 120.715 120.400 0.048 0.000 2.117 76 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 76 D C 2.222 178.540 176.300 0.030 0.000 0.987 76 D CA 1.483 55.504 54.000 0.036 0.000 0.829 76 D CB -0.023 40.796 40.800 0.031 0.000 0.961 76 D HN 0.298 nan 8.370 nan 0.000 0.460 77 A N 0.342 123.181 122.820 0.031 0.000 1.972 77 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 77 A C 2.150 179.748 177.584 0.023 0.000 1.169 77 A CA 0.862 52.914 52.037 0.026 0.000 0.635 77 A CB -0.490 18.527 19.000 0.029 0.000 0.810 77 A HN 0.251 nan 8.150 nan 0.000 0.446 78 L N -1.463 119.774 121.223 0.025 0.000 2.607 78 L HA 0.090 4.429 4.340 -0.001 0.000 0.228 78 L C 0.195 177.075 176.870 0.017 0.000 1.123 78 L CA 0.053 54.904 54.840 0.019 0.000 0.890 78 L CB -0.239 41.830 42.059 0.016 0.000 1.103 78 L HN 0.460 nan 8.230 nan 0.000 0.468 79 Q N 0.700 120.513 119.800 0.020 0.000 2.463 79 Q HA -0.177 4.163 4.340 -0.001 0.000 0.299 79 Q C -0.372 175.639 176.000 0.019 0.000 1.353 79 Q CA 0.599 56.413 55.803 0.019 0.000 0.828 79 Q CB -1.588 27.159 28.738 0.015 0.000 1.157 79 Q HN 0.493 nan 8.270 nan 0.000 0.436 80 I N 0.263 120.848 120.570 0.024 0.000 2.339 80 I HA 0.127 4.296 4.170 -0.001 0.000 0.290 80 I C 1.089 177.228 176.117 0.037 0.000 0.994 80 I CA -0.588 60.725 61.300 0.022 0.000 1.191 80 I CB 1.232 39.238 38.000 0.011 0.000 1.343 80 I HN 0.089 nan 8.210 nan 0.000 0.458 81 D N 4.634 125.055 120.400 0.035 0.000 2.123 81 D HA -0.041 4.598 4.640 -0.001 0.000 0.200 81 D C 0.675 177.013 176.300 0.063 0.000 0.976 81 D CA 1.450 55.476 54.000 0.044 0.000 0.831 81 D CB 0.468 41.289 40.800 0.035 0.000 0.974 81 D HN 0.427 nan 8.370 nan 0.000 0.469 82 K N -0.468 119.968 120.400 0.060 0.000 2.523 82 K HA 0.574 4.894 4.320 -0.001 0.000 0.257 82 K C -1.950 174.682 176.600 0.053 0.000 0.932 82 K CA -0.613 55.726 56.287 0.086 0.000 0.812 82 K CB 2.576 35.123 32.500 0.078 0.000 1.326 82 K HN -0.044 nan 8.250 nan 0.000 0.433 83 A N 1.573 124.435 122.820 0.070 0.000 2.587 83 A HA 0.608 4.927 4.320 -0.001 0.000 0.293 83 A C -1.148 176.387 177.584 -0.082 0.000 1.087 83 A CA -0.652 51.321 52.037 -0.106 0.000 0.692 83 A CB 1.889 20.664 19.000 -0.375 0.000 1.291 83 A HN 0.543 nan 8.150 nan 0.000 0.407 84 T N 1.188 115.647 114.554 -0.157 0.000 2.856 84 T HA 0.583 4.933 4.350 -0.001 0.000 0.292 84 T C -1.048 173.508 174.700 -0.239 0.000 0.980 84 T CA 0.625 62.696 62.100 -0.049 0.000 1.091 84 T CB -0.218 68.623 68.868 -0.045 0.000 0.936 84 T HN 0.297 nan 8.240 nan 0.000 0.503 85 F N 2.522 122.449 119.950 -0.039 0.000 2.482 85 F HA 0.604 5.130 4.527 -0.001 0.000 0.331 85 F C 0.147 175.881 175.800 -0.110 0.000 1.115 85 F CA -0.972 56.980 58.000 -0.080 0.000 0.955 85 F CB 1.339 40.276 39.000 -0.105 0.000 1.136 85 F HN 0.295 nan 8.300 nan 0.000 0.452 86 I N 2.643 123.228 120.570 0.025 0.000 2.439 86 I HA 0.587 4.756 4.170 -0.001 0.000 0.285 86 I C -0.117 175.955 176.117 -0.075 0.000 1.021 86 I CA -0.497 60.764 61.300 -0.065 0.000 1.091 86 I CB 1.795 39.734 38.000 -0.101 0.000 1.242 86 I HN 0.692 nan 8.210 nan 0.000 0.439 87 G N 4.156 112.880 108.800 -0.127 0.000 2.591 87 G HA2 0.359 4.318 3.960 -0.001 0.000 0.306 87 G HA3 0.359 4.318 3.960 -0.001 0.000 0.306 87 G C -1.719 173.087 174.900 -0.157 0.000 1.334 87 G CA -0.372 44.651 45.100 -0.129 0.000 0.981 87 G HN 0.660 nan 8.290 nan 0.000 0.491 88 H N 2.156 121.075 119.070 -0.251 0.000 2.488 88 H HA 0.481 5.037 4.556 -0.001 0.000 0.322 88 H C 0.925 176.098 175.328 -0.257 0.000 1.078 88 H CA 0.408 56.274 56.048 -0.303 0.000 1.260 88 H CB 1.455 31.000 29.762 -0.362 0.000 1.425 88 H HN 0.698 nan 8.280 nan 0.000 0.471 89 S N 3.455 118.689 115.700 -0.777 0.000 4.137 89 S HA -0.405 4.064 4.470 -0.001 0.000 0.550 89 S C 1.856 176.282 174.600 -0.290 0.000 1.887 89 S CA 1.993 59.834 58.200 -0.599 0.000 4.230 89 S CB -1.209 61.471 63.200 -0.867 0.000 0.378 89 S HN 0.898 nan 8.310 nan 0.000 0.490 90 M N 1.200 120.698 119.600 -0.170 0.000 2.108 90 M HA -0.118 4.361 4.480 -0.001 0.000 0.257 90 M C 1.931 178.217 176.300 -0.023 0.000 1.071 90 M CA 2.702 58.003 55.300 0.002 0.000 1.093 90 M CB -1.055 31.562 32.600 0.029 0.000 1.345 90 M HN 0.662 nan 8.290 nan 0.000 0.403 91 G N -1.037 107.684 108.800 -0.132 0.000 2.432 91 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.219 91 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.219 91 G C 1.374 176.186 174.900 -0.147 0.000 1.135 91 G CA 0.786 45.799 45.100 -0.144 0.000 0.767 91 G HN 0.628 nan 8.290 nan 0.000 0.550 92 G N 0.498 109.174 108.800 -0.208 0.000 2.408 92 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 92 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 92 G C 1.780 176.507 174.900 -0.288 0.000 1.150 92 G CA 0.959 45.901 45.100 -0.264 0.000 0.776 92 G HN 0.454 nan 8.290 nan 0.000 0.542 93 K N 0.387 120.595 120.400 -0.320 0.000 2.097 93 K HA 0.083 4.402 4.320 -0.001 0.000 0.205 93 K C 2.922 179.399 176.600 -0.204 0.000 1.050 93 K CA 0.862 56.872 56.287 -0.462 0.000 0.938 93 K CB -0.148 31.790 32.500 -0.936 0.000 0.718 93 K HN 0.262 nan 8.250 nan 0.000 0.442 94 A N 0.805 123.604 122.820 -0.036 0.000 1.902 94 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 94 A C 2.293 179.839 177.584 -0.064 0.000 1.181 94 A CA 1.351 53.452 52.037 0.107 0.000 0.623 94 A CB -0.564 18.494 19.000 0.096 0.000 0.818 94 A HN 0.074 nan 8.150 nan 0.000 0.443 95 V N -0.103 119.720 119.914 -0.151 0.000 2.358 95 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 95 V C 2.625 178.562 176.094 -0.262 0.000 1.047 95 V CA 2.148 64.282 62.300 -0.276 0.000 1.035 95 V CB -0.661 31.029 31.823 -0.222 0.000 0.658 95 V HN 0.566 nan 8.190 nan 0.000 0.452 96 M N -0.238 119.272 119.600 -0.150 0.000 2.175 96 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 96 M C 2.344 178.743 176.300 0.164 0.000 1.063 96 M CA 1.975 57.306 55.300 0.053 0.000 1.119 96 M CB -0.537 32.136 32.600 0.120 0.000 1.377 96 M HN 0.394 nan 8.290 nan 0.000 0.415 97 A N 0.222 123.136 122.820 0.158 0.000 2.019 97 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 97 A C 2.053 179.584 177.584 -0.088 0.000 1.164 97 A CA 1.128 53.182 52.037 0.029 0.000 0.644 97 A CB -0.704 18.300 19.000 0.007 0.000 0.805 97 A HN 0.443 nan 8.150 nan 0.000 0.449 98 L N 0.730 121.852 121.223 -0.168 0.000 2.131 98 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 98 L C 2.652 179.370 176.870 -0.254 0.000 1.092 98 L CA 2.717 57.405 54.840 -0.255 0.000 0.759 98 L CB -0.951 40.832 42.059 -0.460 0.000 0.903 98 L HN 0.578 nan 8.230 nan 0.000 0.435 99 T N -3.551 110.816 114.554 -0.312 0.000 2.881 99 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 99 T C 1.782 176.400 174.700 -0.136 0.000 1.068 99 T CA 1.013 62.875 62.100 -0.397 0.000 1.131 99 T CB -0.618 67.755 68.868 -0.824 0.000 0.871 99 T HN 0.356 nan 8.240 nan 0.000 0.479 100 A N 0.545 123.305 122.820 -0.099 0.000 1.984 100 A HA 0.423 4.743 4.320 -0.001 0.000 0.214 100 A C 2.178 179.734 177.584 -0.047 0.000 1.173 100 A CA 0.731 52.738 52.037 -0.051 0.000 0.673 100 A CB -0.534 18.421 19.000 -0.074 0.000 0.830 100 A HN 0.443 nan 8.150 nan 0.000 0.453 101 L N -1.238 119.942 121.223 -0.071 0.000 2.102 101 L HA 0.385 4.725 4.340 -0.001 0.000 0.202 101 L C 1.169 178.016 176.870 -0.038 0.000 1.076 101 L CA 1.951 56.755 54.840 -0.059 0.000 0.761 101 L CB -0.045 41.969 42.059 -0.075 0.000 0.921 101 L HN 0.285 nan 8.230 nan 0.000 0.444 102 A N -0.895 121.897 122.820 -0.048 0.000 3.409 102 A HA 0.462 4.782 4.320 -0.001 0.000 0.282 102 A C -1.950 175.635 177.584 0.001 0.000 1.064 102 A CA -0.595 51.433 52.037 -0.016 0.000 0.889 102 A CB -0.217 18.771 19.000 -0.021 0.000 1.251 102 A HN 0.194 nan 8.150 nan 0.000 0.538 103 P HA -0.190 nan 4.420 nan 0.000 0.217 103 P C 0.380 177.772 177.300 0.154 0.000 1.148 103 P CA 1.249 64.439 63.100 0.151 0.000 0.828 103 P CB 0.242 32.112 31.700 0.283 0.000 0.783 104 D N -0.537 119.926 120.400 0.106 0.000 2.350 104 D HA -0.072 4.567 4.640 -0.001 0.000 0.216 104 D C 1.667 178.022 176.300 0.091 0.000 0.968 104 D CA 0.603 54.657 54.000 0.090 0.000 0.894 104 D CB -0.130 40.711 40.800 0.069 0.000 0.909 104 D HN 0.168 nan 8.370 nan 0.000 0.520 105 R N 0.082 120.638 120.500 0.093 0.000 2.317 105 R HA 0.263 4.603 4.340 -0.001 0.000 0.208 105 R C 0.618 177.047 176.300 0.215 0.000 0.914 105 R CA -0.101 56.075 56.100 0.126 0.000 1.060 105 R CB 0.578 30.941 30.300 0.105 0.000 1.015 105 R HN 0.231 nan 8.270 nan 0.000 0.498 106 I N 0.318 121.002 120.570 0.190 0.000 2.441 106 I HA 0.134 4.303 4.170 -0.001 0.000 0.295 106 I C 0.799 177.069 176.117 0.256 0.000 0.994 106 I CA -0.508 60.955 61.300 0.271 0.000 1.144 106 I CB 2.070 40.146 38.000 0.128 0.000 1.314 106 I HN -0.187 nan 8.210 nan 0.000 0.445 107 D N 4.816 125.363 120.400 0.245 0.000 2.589 107 D HA 0.186 4.825 4.640 -0.001 0.000 0.262 107 D C 0.343 176.798 176.300 0.258 0.000 1.410 107 D CA 0.973 55.076 54.000 0.172 0.000 1.044 107 D CB 0.585 41.443 40.800 0.096 0.000 1.016 107 D HN 0.339 nan 8.370 nan 0.000 0.349 108 K N -0.205 120.329 120.400 0.223 0.000 2.139 108 K HA 0.582 4.901 4.320 -0.001 0.000 0.243 108 K C -0.742 176.083 176.600 0.376 0.000 0.983 108 K CA -0.828 55.649 56.287 0.316 0.000 0.890 108 K CB 2.344 34.882 32.500 0.063 0.000 1.090 108 K HN 0.180 nan 8.250 nan 0.000 0.445 109 L N 0.958 122.461 121.223 0.466 0.000 2.464 109 L HA 0.465 4.804 4.340 -0.001 0.000 0.266 109 L C -1.760 175.071 176.870 -0.064 0.000 0.965 109 L CA -0.845 54.080 54.840 0.142 0.000 0.833 109 L CB 1.929 43.944 42.059 -0.072 0.000 1.296 109 L HN 0.304 nan 8.230 nan 0.000 0.405 110 V N 3.863 123.670 119.914 -0.177 0.000 2.531 110 V HA 0.769 4.889 4.120 -0.001 0.000 0.301 110 V C -0.169 175.671 176.094 -0.424 0.000 1.034 110 V CA -0.408 61.688 62.300 -0.339 0.000 0.865 110 V CB 1.640 33.350 31.823 -0.188 0.000 0.995 110 V HN 0.834 nan 8.190 nan 0.000 0.424 111 A N 6.336 128.768 122.820 -0.646 0.000 2.291 111 A HA 0.837 5.156 4.320 -0.001 0.000 0.311 111 A C -0.625 176.730 177.584 -0.381 0.000 1.224 111 A CA -0.441 51.239 52.037 -0.594 0.000 0.821 111 A CB 0.457 18.889 19.000 -0.947 0.000 1.172 111 A HN 0.790 nan 8.150 nan 0.000 0.494 112 I N 1.899 122.325 120.570 -0.239 0.000 2.325 112 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 112 I C 0.072 176.130 176.117 -0.099 0.000 1.019 112 I CA -0.279 60.949 61.300 -0.120 0.000 1.302 112 I CB 1.030 38.987 38.000 -0.071 0.000 1.401 112 I HN 0.817 nan 8.210 nan 0.000 0.485 113 D N 4.953 125.320 120.400 -0.054 0.000 2.810 113 D HA -0.217 4.422 4.640 -0.001 0.000 0.224 113 D C -1.033 175.222 176.300 -0.076 0.000 1.222 113 D CA 0.959 54.932 54.000 -0.046 0.000 0.698 113 D CB -0.402 40.334 40.800 -0.106 0.000 0.961 113 D HN 0.379 nan 8.370 nan 0.000 0.403 114 I N -0.153 120.433 120.570 0.027 0.000 2.828 114 I HA 0.693 4.862 4.170 -0.001 0.000 0.295 114 I C -1.615 174.548 176.117 0.078 0.000 1.459 114 I CA -0.297 61.041 61.300 0.063 0.000 1.015 114 I CB 1.776 39.703 38.000 -0.122 0.000 1.345 114 I HN 0.122 nan 8.210 nan 0.000 0.449 115 A N 6.665 129.479 122.820 -0.011 0.000 2.413 115 A HA 0.951 5.271 4.320 -0.001 0.000 0.307 115 A C -2.775 174.475 177.584 -0.556 0.000 1.087 115 A CA -1.513 50.401 52.037 -0.205 0.000 0.750 115 A CB 1.706 20.565 19.000 -0.235 0.000 1.296 115 A HN 0.461 nan 8.150 nan 0.000 0.423 116 P HA 0.298 nan 4.420 nan 0.000 0.237 116 P C -0.543 176.017 177.300 -1.233 0.000 1.788 116 P CA 0.257 62.554 63.100 -1.339 0.000 1.061 116 P CB -0.440 30.884 31.700 -0.626 0.000 1.967 117 V N -1.193 118.046 119.914 -1.125 0.000 3.147 117 V HA 0.559 4.679 4.120 -0.001 0.000 0.306 117 V C -1.017 174.680 176.094 -0.662 0.000 1.209 117 V CA -1.177 60.698 62.300 -0.708 0.000 1.023 117 V CB 2.515 33.889 31.823 -0.748 0.000 1.059 117 V HN 0.038 nan 8.190 nan 0.000 0.435 118 D N 0.960 121.139 120.400 -0.368 0.000 2.339 118 D HA 0.339 4.978 4.640 -0.001 0.000 0.241 118 D C 0.209 176.193 176.300 -0.528 0.000 1.183 118 D CA -0.040 53.717 54.000 -0.406 0.000 0.859 118 D CB 1.088 41.597 40.800 -0.485 0.000 1.067 118 D HN 0.600 nan 8.370 nan 0.000 0.484 119 Y N 2.471 122.592 120.300 -0.299 0.000 2.509 119 Y HA -0.059 4.490 4.550 -0.001 0.000 0.293 119 Y C 1.119 177.007 175.900 -0.021 0.000 1.133 119 Y CA 0.517 58.496 58.100 -0.202 0.000 1.283 119 Y CB -0.264 38.029 38.460 -0.279 0.000 1.001 119 Y HN 0.595 nan 8.280 nan 0.000 0.555 120 H N -1.168 117.962 119.070 0.100 0.000 2.713 120 H HA -0.100 4.456 4.556 -0.001 0.000 0.311 120 H C -0.416 174.963 175.328 0.086 0.000 1.175 120 H CA 0.864 56.958 56.048 0.077 0.000 1.143 120 H CB -1.951 27.849 29.762 0.064 0.000 1.434 120 H HN 0.226 nan 8.280 nan 0.000 0.418 121 V N -3.149 116.872 119.914 0.180 0.000 3.188 121 V HA 0.670 4.789 4.120 -0.001 0.000 0.305 121 V C 0.103 176.318 176.094 0.200 0.000 1.232 121 V CA -1.340 61.051 62.300 0.151 0.000 1.043 121 V CB 2.918 34.803 31.823 0.103 0.000 1.068 121 V HN 0.137 nan 8.190 nan 0.000 0.439 122 R N 1.181 121.794 120.500 0.189 0.000 2.265 122 R HA 0.588 4.927 4.340 -0.001 0.000 0.328 122 R C 0.082 176.499 176.300 0.194 0.000 0.969 122 R CA -0.491 55.765 56.100 0.261 0.000 0.832 122 R CB 1.842 32.200 30.300 0.097 0.000 1.139 122 R HN 0.712 nan 8.270 nan 0.000 0.457 123 R N 0.960 121.642 120.500 0.303 0.000 2.476 123 R HA 0.105 4.444 4.340 -0.001 0.000 0.276 123 R C 0.018 176.248 176.300 -0.117 0.000 0.941 123 R CA 0.177 56.313 56.100 0.061 0.000 1.088 123 R CB 0.590 30.850 30.300 -0.067 0.000 1.216 123 R HN 0.619 nan 8.270 nan 0.000 0.533 124 H N -1.242 117.951 119.070 0.205 0.000 2.767 124 H HA 0.164 4.720 4.556 -0.001 0.000 0.260 124 H C 0.405 175.892 175.328 0.265 0.000 1.172 124 H CA -0.342 55.840 56.048 0.223 0.000 1.048 124 H CB 0.678 30.637 29.762 0.329 0.000 1.697 124 H HN -0.013 nan 8.280 nan 0.000 0.606 125 D N 1.104 121.674 120.400 0.282 0.000 2.123 125 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 125 D C 1.576 178.038 176.300 0.271 0.000 0.992 125 D CA 1.278 55.474 54.000 0.326 0.000 0.833 125 D CB 0.238 41.161 40.800 0.205 0.000 0.954 125 D HN 0.569 nan 8.370 nan 0.000 0.455 126 E N -0.055 120.250 120.200 0.175 0.000 2.150 126 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 126 E C 2.281 178.924 176.600 0.072 0.000 0.985 126 E CA 0.276 56.758 56.400 0.137 0.000 0.814 126 E CB 0.073 29.841 29.700 0.114 0.000 0.752 126 E HN 0.308 nan 8.360 nan 0.000 0.466 127 I N 0.271 120.865 120.570 0.040 0.000 2.252 127 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 127 I C 1.884 177.846 176.117 -0.257 0.000 1.102 127 I CA 1.004 62.218 61.300 -0.143 0.000 1.385 127 I CB -0.135 37.767 38.000 -0.164 0.000 1.064 127 I HN 0.044 nan 8.210 nan 0.000 0.414 128 F N 0.929 120.833 119.950 -0.076 0.000 2.171 128 F HA -0.218 4.308 4.527 -0.001 0.000 0.300 128 F C 2.579 178.273 175.800 -0.175 0.000 1.090 128 F CA 1.454 59.402 58.000 -0.086 0.000 1.293 128 F CB -0.774 38.323 39.000 0.162 0.000 1.013 128 F HN 0.010 nan 8.300 nan 0.000 0.486 129 A N -0.198 122.653 122.820 0.052 0.000 1.902 129 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 129 A C 2.412 179.748 177.584 -0.413 0.000 1.181 129 A CA 1.743 53.724 52.037 -0.093 0.000 0.623 129 A CB -1.284 17.751 19.000 0.058 0.000 0.818 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 A N -0.091 122.437 122.820 -0.486 0.000 1.898 130 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 130 A C 2.123 179.520 177.584 -0.312 0.000 1.181 130 A CA 1.463 53.142 52.037 -0.597 0.000 0.620 130 A CB -0.590 18.235 19.000 -0.291 0.000 0.819 130 A HN 0.486 nan 8.150 nan 0.000 0.442 131 I N 0.090 120.471 120.570 -0.314 0.000 2.179 131 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 131 I C 2.541 178.644 176.117 -0.024 0.000 1.088 131 I CA 1.571 62.667 61.300 -0.340 0.000 1.357 131 I CB -0.395 37.176 38.000 -0.714 0.000 1.051 131 I HN 0.487 nan 8.210 nan 0.000 0.409 132 N N 1.309 119.968 118.700 -0.068 0.000 2.188 132 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 132 N C 1.896 177.415 175.510 0.015 0.000 1.018 132 N CA 1.486 54.537 53.050 0.001 0.000 0.858 132 N CB 0.122 38.572 38.487 -0.062 0.000 0.989 132 N HN 0.338 nan 8.380 nan 0.000 0.426 133 A N 0.781 123.561 122.820 -0.066 0.000 1.933 133 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 133 A C 2.517 180.118 177.584 0.030 0.000 1.175 133 A CA 1.211 53.231 52.037 -0.027 0.000 0.628 133 A CB -0.733 18.210 19.000 -0.094 0.000 0.814 133 A HN 0.177 nan 8.150 nan 0.000 0.444 134 V N -0.131 119.816 119.914 0.056 0.000 2.295 134 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 134 V C 2.790 178.951 176.094 0.112 0.000 1.049 134 V CA 2.346 64.679 62.300 0.055 0.000 1.024 134 V CB -0.765 31.095 31.823 0.061 0.000 0.648 134 V HN 0.564 nan 8.190 nan 0.000 0.447 135 S N -0.581 115.263 115.700 0.239 0.000 2.382 135 S HA -0.172 4.297 4.470 -0.001 0.000 0.228 135 S C 1.923 176.592 174.600 0.114 0.000 1.027 135 S CA 1.152 59.482 58.200 0.217 0.000 0.991 135 S CB -0.263 63.110 63.200 0.288 0.000 0.823 135 S HN 0.579 nan 8.310 nan 0.000 0.469 136 E N 1.650 121.900 120.200 0.084 0.000 2.274 136 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 136 E C 1.489 178.114 176.600 0.042 0.000 0.996 136 E CA 0.275 56.706 56.400 0.052 0.000 0.840 136 E CB -0.276 29.446 29.700 0.037 0.000 0.772 136 E HN 0.613 nan 8.360 nan 0.000 0.491 137 S N 0.588 116.314 115.700 0.043 0.000 2.596 137 S HA 0.114 4.584 4.470 -0.001 0.000 0.262 137 S C 0.649 175.267 174.600 0.030 0.000 1.218 137 S CA -0.439 57.780 58.200 0.031 0.000 0.998 137 S CB 0.699 63.912 63.200 0.023 0.000 1.060 137 S HN -0.122 nan 8.310 nan 0.000 0.552 138 D N 0.519 120.932 120.400 0.022 0.000 2.402 138 D HA 0.346 4.985 4.640 -0.001 0.000 0.216 138 D C 0.299 176.614 176.300 0.025 0.000 1.128 138 D CA 0.041 54.052 54.000 0.019 0.000 0.833 138 D CB 0.199 41.005 40.800 0.011 0.000 0.971 138 D HN 0.699 nan 8.370 nan 0.000 0.503 139 A N 0.885 123.724 122.820 0.032 0.000 2.546 139 A HA 0.019 4.339 4.320 -0.001 0.000 0.243 139 A C 1.212 178.870 177.584 0.123 0.000 1.063 139 A CA 0.464 52.528 52.037 0.046 0.000 0.757 139 A CB 0.639 19.628 19.000 -0.019 0.000 0.991 139 A HN -0.024 nan 8.150 nan 0.000 0.503 140 Q N 0.575 120.435 119.800 0.100 0.000 2.477 140 Q HA 0.069 4.409 4.340 -0.001 0.000 0.252 140 Q C 0.891 176.940 176.000 0.081 0.000 0.869 140 Q CA 1.326 57.160 55.803 0.051 0.000 0.969 140 Q CB 0.124 28.852 28.738 -0.017 0.000 1.144 140 Q HN 0.961 nan 8.270 nan 0.000 0.577 141 T N -2.067 112.556 114.554 0.115 0.000 2.944 141 T HA 0.441 4.791 4.350 -0.001 0.000 0.284 141 T C 0.996 175.807 174.700 0.185 0.000 1.010 141 T CA -0.680 61.481 62.100 0.102 0.000 1.025 141 T CB 1.842 70.729 68.868 0.031 0.000 1.079 141 T HN -0.043 nan 8.240 nan 0.000 0.516 142 R N -0.122 120.463 120.500 0.142 0.000 2.115 142 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 142 R C 2.583 178.875 176.300 -0.013 0.000 1.111 142 R CA 1.339 57.491 56.100 0.086 0.000 0.976 142 R CB -0.272 30.071 30.300 0.072 0.000 0.870 142 R HN 0.795 nan 8.270 nan 0.000 0.445 143 Q N 1.088 120.889 119.800 0.001 0.000 2.084 143 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 143 Q C 1.919 177.902 176.000 -0.028 0.000 0.978 143 Q CA 1.544 57.339 55.803 -0.014 0.000 0.844 143 Q CB 0.159 28.893 28.738 -0.006 0.000 0.898 143 Q HN 0.428 nan 8.270 nan 0.000 0.426 144 Q N -0.344 119.443 119.800 -0.023 0.000 2.079 144 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 144 Q C 2.090 178.040 176.000 -0.083 0.000 0.974 144 Q CA 1.227 57.010 55.803 -0.032 0.000 0.840 144 Q CB -0.150 28.583 28.738 -0.008 0.000 0.898 144 Q HN 0.460 nan 8.270 nan 0.000 0.430 145 A N 1.315 124.032 122.820 -0.171 0.000 1.902 145 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 145 A C 2.341 179.811 177.584 -0.190 0.000 1.181 145 A CA 1.530 53.362 52.037 -0.342 0.000 0.623 145 A CB -0.803 17.664 19.000 -0.888 0.000 0.818 145 A HN 0.388 nan 8.150 nan 0.000 0.443 146 A N -0.007 122.737 122.820 -0.127 0.000 1.908 146 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 146 A C 2.506 180.070 177.584 -0.033 0.000 1.181 146 A CA 2.220 54.219 52.037 -0.062 0.000 0.627 146 A CB -1.056 17.920 19.000 -0.040 0.000 0.818 146 A HN 1.109 nan 8.150 nan 0.000 0.445 147 A N -0.136 122.665 122.820 -0.032 0.000 1.908 147 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 147 A C 2.128 179.715 177.584 0.005 0.000 1.181 147 A CA 1.644 53.674 52.037 -0.012 0.000 0.627 147 A CB -0.586 18.406 19.000 -0.013 0.000 0.818 147 A HN 0.529 nan 8.150 nan 0.000 0.445 148 I N -0.949 119.621 120.570 0.000 0.000 2.286 148 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 148 I C 2.638 178.819 176.117 0.107 0.000 1.104 148 I CA 1.356 62.683 61.300 0.044 0.000 1.397 148 I CB -0.336 37.674 38.000 0.017 0.000 1.072 148 I HN 0.324 nan 8.210 nan 0.000 0.417 149 M N -0.007 119.622 119.600 0.048 0.000 2.213 149 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 149 M C 2.180 178.538 176.300 0.096 0.000 1.062 149 M CA 1.561 56.899 55.300 0.064 0.000 1.105 149 M CB -0.448 32.156 32.600 0.006 0.000 1.385 149 M HN 0.132 nan 8.290 nan 0.000 0.417 150 R N 0.355 120.888 120.500 0.056 0.000 2.285 150 R HA -0.103 4.237 4.340 -0.001 0.000 0.213 150 R C 1.675 177.997 176.300 0.037 0.000 1.068 150 R CA 0.781 56.904 56.100 0.038 0.000 1.004 150 R CB -0.228 30.081 30.300 0.015 0.000 0.873 150 R HN 0.598 nan 8.270 nan 0.000 0.467 151 Q N -1.144 118.691 119.800 0.059 0.000 2.451 151 Q HA -0.048 4.292 4.340 -0.001 0.000 0.206 151 Q C 0.599 176.501 176.000 -0.163 0.000 0.947 151 Q CA 0.847 56.627 55.803 -0.038 0.000 0.937 151 Q CB 0.356 29.065 28.738 -0.049 0.000 1.025 151 Q HN 0.528 nan 8.270 nan 0.000 0.511 152 H N -1.306 117.761 119.070 -0.004 0.000 2.800 152 H HA 0.282 4.837 4.556 -0.001 0.000 0.257 152 H C -0.199 175.130 175.328 0.001 0.000 0.967 152 H CA 0.131 56.179 56.048 0.000 0.000 1.192 152 H CB 0.939 30.699 29.762 -0.003 0.000 1.441 152 H HN -0.066 nan 8.280 nan 0.000 0.461 153 L N 0.130 121.425 121.223 0.120 0.000 2.354 153 L HA 0.389 4.728 4.340 -0.001 0.000 0.269 153 L C -0.189 176.703 176.870 0.038 0.000 1.005 153 L CA -0.530 54.349 54.840 0.065 0.000 0.819 153 L CB 2.146 44.233 42.059 0.047 0.000 1.311 153 L HN 0.026 nan 8.230 nan 0.000 0.423 154 N N -0.187 118.530 118.700 0.029 0.000 2.177 154 N HA 0.096 4.835 4.740 -0.001 0.000 0.218 154 N C -0.828 174.691 175.510 0.015 0.000 1.182 154 N CA -0.096 52.965 53.050 0.019 0.000 0.882 154 N CB 0.623 39.119 38.487 0.016 0.000 1.052 154 N HN 0.475 nan 8.380 nan 0.000 0.519 155 E N 0.380 120.589 120.200 0.015 0.000 2.028 155 E HA 0.099 4.448 4.350 -0.001 0.000 0.266 155 E C 0.546 177.139 176.600 -0.012 0.000 0.962 155 E CA -0.141 56.262 56.400 0.006 0.000 0.784 155 E CB 1.173 30.882 29.700 0.015 0.000 1.114 155 E HN 0.074 nan 8.360 nan 0.000 0.414 156 E N 2.302 122.494 120.200 -0.013 0.000 2.118 156 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 156 E C 1.822 178.400 176.600 -0.036 0.000 0.992 156 E CA 1.811 58.201 56.400 -0.018 0.000 0.804 156 E CB -0.171 29.521 29.700 -0.013 0.000 0.741 156 E HN 0.649 nan 8.360 nan 0.000 0.458 157 G N -0.247 108.519 108.800 -0.058 0.000 2.418 157 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 157 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 157 G C 1.705 176.509 174.900 -0.159 0.000 1.158 157 G CA 1.013 46.051 45.100 -0.105 0.000 0.771 157 G HN 0.265 nan 8.290 nan 0.000 0.545 158 V N 1.108 120.919 119.914 -0.170 0.000 2.358 158 V HA -0.121 3.998 4.120 -0.001 0.000 0.246 158 V C 2.775 178.855 176.094 -0.023 0.000 1.047 158 V CA 1.383 63.573 62.300 -0.183 0.000 1.035 158 V CB -0.369 31.386 31.823 -0.114 0.000 0.658 158 V HN 0.387 nan 8.190 nan 0.000 0.452 159 I N -0.267 120.290 120.570 -0.022 0.000 2.163 159 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 159 I C 2.743 178.867 176.117 0.012 0.000 1.085 159 I CA 1.385 62.683 61.300 -0.003 0.000 1.347 159 I CB -0.440 37.557 38.000 -0.005 0.000 1.044 159 I HN 0.323 nan 8.210 nan 0.000 0.408 160 Q N 0.025 119.829 119.800 0.007 0.000 2.119 160 Q HA -0.209 4.130 4.340 -0.001 0.000 0.201 160 Q C 2.110 178.139 176.000 0.049 0.000 0.972 160 Q CA 1.588 57.403 55.803 0.019 0.000 0.847 160 Q CB -0.602 28.139 28.738 0.006 0.000 0.903 160 Q HN 0.520 nan 8.270 nan 0.000 0.433 161 F N 1.332 121.215 119.950 -0.112 0.000 2.102 161 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 161 F C 1.913 177.740 175.800 0.046 0.000 1.105 161 F CA 1.157 59.093 58.000 -0.106 0.000 1.239 161 F CB -0.477 38.318 39.000 -0.343 0.000 0.991 161 F HN -0.039 nan 8.300 nan 0.000 0.474 162 L N 0.092 121.156 121.223 -0.264 0.000 2.046 162 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 162 L C 2.517 179.461 176.870 0.123 0.000 1.077 162 L CA 1.195 55.920 54.840 -0.191 0.000 0.747 162 L CB -0.848 41.161 42.059 -0.083 0.000 0.896 162 L HN 0.232 nan 8.230 nan 0.000 0.432 163 L N -0.362 120.929 121.223 0.114 0.000 2.353 163 L HA -0.164 4.175 4.340 -0.001 0.000 0.220 163 L C 2.457 179.383 176.870 0.094 0.000 1.133 163 L CA 0.576 55.499 54.840 0.139 0.000 0.798 163 L CB -0.481 41.609 42.059 0.052 0.000 0.922 163 L HN 0.220 nan 8.230 nan 0.000 0.445 164 K N -0.380 120.037 120.400 0.029 0.000 2.280 164 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 164 K C 1.782 178.390 176.600 0.014 0.000 1.047 164 K CA 0.845 57.141 56.287 0.014 0.000 0.942 164 K CB -0.123 32.379 32.500 0.004 0.000 0.739 164 K HN 0.174 nan 8.250 nan 0.000 0.457 165 S N 0.263 115.992 115.700 0.048 0.000 2.597 165 S HA 0.114 4.583 4.470 -0.001 0.000 0.224 165 S C -0.240 174.345 174.600 -0.024 0.000 0.955 165 S CA -0.526 57.678 58.200 0.006 0.000 0.933 165 S CB -0.107 63.080 63.200 -0.021 0.000 0.788 165 S HN 0.142 nan 8.310 nan 0.000 0.488 166 F N 2.851 122.662 119.950 -0.232 0.000 2.334 166 F HA 0.545 5.072 4.527 -0.001 0.000 0.367 166 F C -0.641 174.953 175.800 -0.344 0.000 1.115 166 F CA -0.864 56.817 58.000 -0.531 0.000 1.116 166 F CB 0.564 39.125 39.000 -0.732 0.000 1.230 166 F HN -0.205 nan 8.300 nan 0.000 0.484 167 V N 4.968 124.469 119.914 -0.688 0.000 2.760 167 V HA 0.287 4.407 4.120 -0.001 0.000 0.309 167 V C -0.552 175.192 176.094 -0.583 0.000 1.077 167 V CA -1.235 60.762 62.300 -0.505 0.000 0.910 167 V CB 1.913 33.572 31.823 -0.273 0.000 1.008 167 V HN 0.652 nan 8.190 nan 0.000 0.424 168 D N 3.068 123.195 120.400 -0.456 0.000 2.751 168 D HA -0.203 4.436 4.640 -0.001 0.000 0.233 168 D C 1.264 177.275 176.300 -0.481 0.000 1.149 168 D CA 1.594 55.374 54.000 -0.367 0.000 0.682 168 D CB -0.948 39.702 40.800 -0.250 0.000 1.068 168 D HN 1.624 nan 8.370 nan 0.000 0.429 169 G N -0.569 107.742 108.800 -0.816 0.000 2.179 169 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.257 169 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.257 169 G C -0.014 174.413 174.900 -0.788 0.000 1.010 169 G CA 0.775 45.368 45.100 -0.846 0.000 0.736 169 G HN 0.427 nan 8.290 nan 0.000 0.513 170 E N -1.526 118.104 120.200 -0.949 0.000 2.367 170 E HA 0.472 4.821 4.350 -0.001 0.000 0.273 170 E C -0.638 175.619 176.600 -0.572 0.000 0.903 170 E CA -0.970 55.106 56.400 -0.539 0.000 0.764 170 E CB 0.984 30.515 29.700 -0.282 0.000 1.252 170 E HN 0.270 nan 8.360 nan 0.000 0.446 171 W N 2.033 123.242 121.300 -0.152 0.000 2.287 171 W HA 0.246 4.905 4.660 -0.001 0.000 0.313 171 W C 1.627 177.911 176.519 -0.391 0.000 1.267 171 W CA -0.538 56.603 57.345 -0.340 0.000 1.201 171 W CB 0.807 30.046 29.460 -0.369 0.000 1.196 171 W HN 0.273 nan 8.180 nan 0.000 0.536 172 R N 1.998 122.353 120.500 -0.242 0.000 2.115 172 R HA -0.053 4.287 4.340 -0.001 0.000 0.226 172 R C 0.452 176.736 176.300 -0.025 0.000 1.100 172 R CA 0.602 56.627 56.100 -0.125 0.000 0.980 172 R CB -0.732 29.519 30.300 -0.082 0.000 0.875 172 R HN 0.434 nan 8.270 nan 0.000 0.445 173 F N 0.210 120.262 119.950 0.170 0.000 2.380 173 F HA 0.324 4.850 4.527 -0.001 0.000 0.325 173 F C 0.562 176.404 175.800 0.069 0.000 1.136 173 F CA -2.130 55.888 58.000 0.029 0.000 1.171 173 F CB -0.069 38.886 39.000 -0.074 0.000 1.230 173 F HN -0.287 nan 8.300 nan 0.000 0.554 174 N N 1.743 120.604 118.700 0.269 0.000 2.663 174 N HA 0.115 4.855 4.740 -0.001 0.000 0.250 174 N C 0.828 176.501 175.510 0.272 0.000 1.129 174 N CA -0.101 53.081 53.050 0.221 0.000 0.995 174 N CB 0.464 39.031 38.487 0.133 0.000 1.324 174 N HN 0.592 nan 8.380 nan 0.000 0.512 175 V N 4.854 124.988 119.914 0.367 0.000 2.252 175 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 175 V C -0.623 175.680 176.094 0.349 0.000 1.056 175 V CA 1.742 64.282 62.300 0.400 0.000 1.022 175 V CB -1.298 30.732 31.823 0.345 0.000 0.641 175 V HN 0.511 nan 8.190 nan 0.000 0.445 176 P HA -0.098 nan 4.420 nan 0.000 0.216 176 P C 1.897 179.329 177.300 0.220 0.000 1.150 176 P CA 1.236 64.448 63.100 0.187 0.000 0.837 176 P CB -0.057 31.717 31.700 0.123 0.000 0.786 177 V N -0.711 119.316 119.914 0.189 0.000 2.379 177 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 177 V C 2.368 178.565 176.094 0.171 0.000 1.044 177 V CA 1.420 63.813 62.300 0.154 0.000 1.036 177 V CB -1.136 30.756 31.823 0.114 0.000 0.664 177 V HN 0.069 nan 8.190 nan 0.000 0.453 178 L N -0.861 120.492 121.223 0.216 0.000 2.131 178 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 178 L C 2.379 179.473 176.870 0.374 0.000 1.092 178 L CA 1.770 56.752 54.840 0.236 0.000 0.759 178 L CB -0.507 41.641 42.059 0.149 0.000 0.903 178 L HN 0.576 nan 8.230 nan 0.000 0.435 179 W N 1.770 123.140 121.300 0.117 0.000 2.408 179 W HA -0.221 4.438 4.660 -0.001 0.000 0.311 179 W C 2.062 178.514 176.519 -0.113 0.000 1.190 179 W CA 1.950 59.130 57.345 -0.276 0.000 1.321 179 W CB -0.194 28.989 29.460 -0.462 0.000 1.143 179 W HN 0.264 nan 8.180 nan 0.000 0.501 180 D N 0.120 120.596 120.400 0.125 0.000 2.149 180 D HA -0.239 4.400 4.640 -0.001 0.000 0.198 180 D C 1.950 178.212 176.300 -0.062 0.000 0.990 180 D CA 1.659 55.679 54.000 0.034 0.000 0.839 180 D CB -0.176 40.697 40.800 0.120 0.000 0.948 180 D HN 0.050 nan 8.370 nan 0.000 0.460 181 Q N -1.017 118.781 119.800 -0.004 0.000 2.280 181 Q HA -0.034 4.306 4.340 -0.001 0.000 0.201 181 Q C 1.027 176.959 176.000 -0.112 0.000 0.890 181 Q CA -0.157 55.636 55.803 -0.017 0.000 0.947 181 Q CB -0.040 28.748 28.738 0.084 0.000 1.081 181 Q HN 0.522 nan 8.270 nan 0.000 0.502 182 Y N 2.841 122.996 120.300 -0.242 0.000 2.102 182 Y HA -0.211 4.338 4.550 -0.001 0.000 0.280 182 Y C -0.805 174.964 175.900 -0.218 0.000 1.178 182 Y CA 2.049 60.019 58.100 -0.216 0.000 1.146 182 Y CB -0.965 37.306 38.460 -0.315 0.000 0.968 182 Y HN 0.145 nan 8.280 nan 0.000 0.504 183 P HA -0.167 nan 4.420 nan 0.000 0.218 183 P C 1.091 178.213 177.300 -0.297 0.000 1.148 183 P CA 2.136 65.041 63.100 -0.326 0.000 0.822 183 P CB -0.097 31.393 31.700 -0.349 0.000 0.784 184 H N -1.634 117.357 119.070 -0.133 0.000 2.470 184 H HA 0.115 4.671 4.556 -0.001 0.000 0.289 184 H C 2.032 177.283 175.328 -0.129 0.000 1.033 184 H CA 0.755 56.731 56.048 -0.119 0.000 1.331 184 H CB -0.631 29.043 29.762 -0.146 0.000 1.414 184 H HN 0.222 nan 8.280 nan 0.000 0.545 185 I N 0.760 121.256 120.570 -0.125 0.000 2.277 185 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 185 I C 2.400 178.519 176.117 0.002 0.000 1.094 185 I CA 0.910 62.144 61.300 -0.110 0.000 1.393 185 I CB -0.072 37.795 38.000 -0.221 0.000 1.078 185 I HN 0.063 nan 8.210 nan 0.000 0.417 186 V N -1.027 118.733 119.914 -0.257 0.000 3.041 186 V HA 0.204 4.323 4.120 -0.001 0.000 0.260 186 V C 1.327 177.429 176.094 0.013 0.000 1.105 186 V CA 0.577 62.801 62.300 -0.128 0.000 1.125 186 V CB -1.721 29.923 31.823 -0.299 0.000 0.730 186 V HN 0.260 nan 8.190 nan 0.000 0.479 187 G N -0.957 107.855 108.800 0.021 0.000 2.508 187 G HA2 0.395 4.354 3.960 -0.001 0.000 0.278 187 G HA3 0.395 4.354 3.960 -0.001 0.000 0.278 187 G C -1.050 174.027 174.900 0.295 0.000 1.389 187 G CA -0.322 44.813 45.100 0.057 0.000 1.050 187 G HN 0.534 nan 8.290 nan 0.000 0.522 188 W N -1.217 120.068 121.300 -0.025 0.000 3.298 188 W HA 0.437 5.096 4.660 -0.001 0.000 0.302 188 W C -1.921 174.595 176.519 -0.005 0.000 1.255 188 W CA -0.521 56.815 57.345 -0.015 0.000 1.196 188 W CB 1.819 31.186 29.460 -0.154 0.000 1.364 188 W HN 0.514 nan 8.180 nan 0.000 0.566 189 E N 3.654 123.290 120.200 -0.940 0.000 2.145 189 E HA 0.292 4.642 4.350 -0.001 0.000 0.262 189 E C -0.659 175.324 176.600 -1.027 0.000 0.883 189 E CA -0.317 55.650 56.400 -0.720 0.000 0.748 189 E CB 1.146 30.529 29.700 -0.529 0.000 1.140 189 E HN 0.206 nan 8.360 nan 0.000 0.417 190 K N 3.921 124.061 120.400 -0.434 0.000 2.527 190 K HA 0.127 4.447 4.320 -0.001 0.000 0.278 190 K C 0.475 176.979 176.600 -0.161 0.000 0.981 190 K CA 0.388 56.600 56.287 -0.125 0.000 1.009 190 K CB 0.195 32.711 32.500 0.027 0.000 0.895 190 K HN 0.597 nan 8.250 nan 0.000 0.493 191 I N -0.276 120.283 120.570 -0.017 0.000 2.910 191 I HA 0.553 4.722 4.170 -0.001 0.000 0.310 191 I C -2.558 173.542 176.117 -0.029 0.000 1.043 191 I CA -3.139 58.130 61.300 -0.052 0.000 1.053 191 I CB 1.646 39.634 38.000 -0.021 0.000 1.242 191 I HN 0.305 nan 8.210 nan 0.000 0.452 192 P HA 0.236 nan 4.420 nan 0.000 0.272 192 P C -0.667 176.604 177.300 -0.048 0.000 1.230 192 P CA -0.314 62.770 63.100 -0.028 0.000 0.788 192 P CB 0.585 32.279 31.700 -0.009 0.000 0.949 193 A N 1.268 124.063 122.820 -0.041 0.000 2.511 193 A HA 0.131 4.451 4.320 -0.001 0.000 0.242 193 A C -0.887 176.711 177.584 0.023 0.000 1.069 193 A CA 0.012 52.011 52.037 -0.062 0.000 0.763 193 A CB -0.488 18.488 19.000 -0.041 0.000 1.001 193 A HN 0.617 nan 8.150 nan 0.000 0.498 194 W N 2.824 123.976 121.300 -0.247 0.000 2.278 194 W HA 0.383 5.042 4.660 -0.001 0.000 0.317 194 W C -0.920 175.609 176.519 0.017 0.000 1.030 194 W CA -1.032 56.276 57.345 -0.062 0.000 1.334 194 W CB 1.105 30.530 29.460 -0.060 0.000 1.215 194 W HN 0.669 nan 8.180 nan 0.000 0.405 195 D N 5.240 125.471 120.400 -0.281 0.000 2.801 195 D HA 0.040 4.680 4.640 -0.001 0.000 0.232 195 D C -0.596 175.141 176.300 -0.939 0.000 1.128 195 D CA 0.619 54.341 54.000 -0.464 0.000 1.003 195 D CB -0.258 40.308 40.800 -0.390 0.000 1.110 195 D HN 0.454 nan 8.370 nan 0.000 0.477 196 H N -1.316 117.422 119.070 -0.552 0.000 3.012 196 H HA 0.318 4.874 4.556 -0.001 0.000 0.367 196 H C -2.503 172.691 175.328 -0.224 0.000 1.211 196 H CA -1.746 53.934 56.048 -0.613 0.000 1.139 196 H CB 1.551 30.497 29.762 -1.361 0.000 1.838 196 H HN -0.131 nan 8.280 nan 0.000 0.550 197 P HA 0.256 nan 4.420 nan 0.000 0.264 197 P C -1.196 176.398 177.300 0.489 0.000 1.193 197 P CA 0.105 63.378 63.100 0.288 0.000 0.763 197 P CB 0.608 32.491 31.700 0.306 0.000 0.810 198 A N 3.628 126.697 122.820 0.415 0.000 2.393 198 A HA 0.619 4.939 4.320 -0.001 0.000 0.306 198 A C -1.438 176.069 177.584 -0.129 0.000 1.050 198 A CA -0.660 51.536 52.037 0.266 0.000 0.724 198 A CB 0.933 20.214 19.000 0.468 0.000 1.248 198 A HN 0.508 nan 8.150 nan 0.000 0.424 199 L N 2.148 122.971 121.223 -0.668 0.000 2.282 199 L HA 0.800 5.140 4.340 -0.001 0.000 0.288 199 L C -1.617 174.927 176.870 -0.544 0.000 1.033 199 L CA -0.217 54.255 54.840 -0.613 0.000 0.807 199 L CB 0.348 41.808 42.059 -0.999 0.000 1.209 199 L HN 0.517 nan 8.230 nan 0.000 0.423 200 F N 5.767 125.586 119.950 -0.218 0.000 2.458 200 F HA 0.538 5.065 4.527 -0.001 0.000 0.336 200 F C 0.031 175.776 175.800 -0.091 0.000 1.114 200 F CA -0.456 57.445 58.000 -0.165 0.000 0.987 200 F CB 1.502 40.421 39.000 -0.135 0.000 1.130 200 F HN 0.241 nan 8.300 nan 0.000 0.458 201 I N 5.557 126.138 120.570 0.019 0.000 2.555 201 I HA 0.296 4.466 4.170 -0.001 0.000 0.275 201 I C -2.650 173.501 176.117 0.056 0.000 1.082 201 I CA -1.879 59.441 61.300 0.034 0.000 1.167 201 I CB 1.030 39.001 38.000 -0.050 0.000 1.312 201 I HN 0.256 nan 8.210 nan 0.000 0.493 202 P HA 0.236 nan 4.420 nan 0.000 0.281 202 P C 0.148 177.499 177.300 0.085 0.000 1.249 202 P CA -0.288 62.871 63.100 0.099 0.000 0.810 202 P CB 1.005 32.775 31.700 0.117 0.000 1.008 203 G N 0.626 109.474 108.800 0.080 0.000 2.353 203 G HA2 0.375 4.334 3.960 -0.001 0.000 0.284 203 G HA3 0.375 4.334 3.960 -0.001 0.000 0.284 203 G C 1.235 176.185 174.900 0.083 0.000 1.172 203 G CA -0.389 44.755 45.100 0.072 0.000 0.854 203 G HN 0.575 nan 8.290 nan 0.000 0.485 204 G N 1.622 110.466 108.800 0.072 0.000 2.448 204 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 204 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 204 G C 1.025 175.963 174.900 0.064 0.000 1.127 204 G CA 0.313 45.451 45.100 0.064 0.000 0.766 204 G HN 0.546 nan 8.290 nan 0.000 0.552 205 N N 0.055 118.797 118.700 0.070 0.000 2.380 205 N HA 0.185 4.924 4.740 -0.001 0.000 0.255 205 N C -0.499 175.067 175.510 0.094 0.000 1.158 205 N CA 0.063 53.156 53.050 0.072 0.000 0.878 205 N CB 1.026 39.552 38.487 0.065 0.000 1.138 205 N HN 0.182 nan 8.380 nan 0.000 0.509 206 S N 0.843 116.610 115.700 0.111 0.000 2.548 206 S HA 0.523 4.992 4.470 -0.001 0.000 0.286 206 S C -2.162 172.535 174.600 0.161 0.000 1.098 206 S CA -1.266 57.027 58.200 0.156 0.000 0.930 206 S CB 1.931 65.248 63.200 0.195 0.000 1.070 206 S HN -0.011 nan 8.310 nan 0.000 0.480 207 P HA 0.155 nan 4.420 nan 0.000 0.261 207 P C 0.508 177.920 177.300 0.185 0.000 1.268 207 P CA 0.091 63.265 63.100 0.124 0.000 0.833 207 P CB -0.103 31.619 31.700 0.037 0.000 1.231 208 Y N 0.720 121.028 120.300 0.013 0.000 2.256 208 Y HA -0.105 4.444 4.550 -0.001 0.000 0.288 208 Y C 1.728 177.735 175.900 0.178 0.000 1.155 208 Y CA 0.969 59.053 58.100 -0.027 0.000 1.203 208 Y CB -0.038 38.345 38.460 -0.127 0.000 0.980 208 Y HN -0.227 nan 8.280 nan 0.000 0.530 209 V N -0.293 119.823 119.914 0.337 0.000 2.838 209 V HA 0.141 4.260 4.120 -0.001 0.000 0.363 209 V C 0.264 176.501 176.094 0.238 0.000 1.324 209 V CA -0.261 62.205 62.300 0.277 0.000 1.220 209 V CB -0.599 31.328 31.823 0.173 0.000 1.328 209 V HN 0.188 nan 8.190 nan 0.000 0.595 210 S N -0.437 115.436 115.700 0.288 0.000 2.617 210 S HA 0.228 4.697 4.470 -0.001 0.000 0.259 210 S C 1.204 175.793 174.600 -0.019 0.000 1.301 210 S CA 0.227 58.480 58.200 0.088 0.000 0.984 210 S CB 1.343 64.556 63.200 0.021 0.000 0.954 210 S HN 0.392 nan 8.310 nan 0.000 0.572 211 E N 1.009 121.166 120.200 -0.073 0.000 2.171 211 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 211 E C 2.163 178.659 176.600 -0.173 0.000 0.997 211 E CA 2.021 58.363 56.400 -0.096 0.000 0.810 211 E CB -0.434 29.219 29.700 -0.078 0.000 0.738 211 E HN 0.756 nan 8.360 nan 0.000 0.467 212 Q N -0.639 118.959 119.800 -0.335 0.000 2.437 212 Q HA -0.182 4.158 4.340 -0.001 0.000 0.210 212 Q C 0.649 176.391 176.000 -0.430 0.000 0.972 212 Q CA 1.195 56.745 55.803 -0.421 0.000 0.903 212 Q CB -0.344 28.070 28.738 -0.540 0.000 0.967 212 Q HN 0.493 nan 8.270 nan 0.000 0.486 213 Y N 0.013 120.284 120.300 -0.048 0.000 2.467 213 Y HA 0.332 4.882 4.550 -0.000 0.000 0.250 213 Y C 2.227 178.067 175.900 -0.101 0.000 1.155 213 Y CA -0.601 57.447 58.100 -0.088 0.000 1.249 213 Y CB 0.030 38.425 38.460 -0.108 0.000 1.146 213 Y HN 0.033 nan 8.280 nan 0.000 0.524 214 R N 0.938 121.440 120.500 0.005 0.000 2.081 214 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 214 R C 1.308 177.587 176.300 -0.034 0.000 1.131 214 R CA 2.110 58.188 56.100 -0.036 0.000 0.960 214 R CB -0.072 30.200 30.300 -0.047 0.000 0.856 214 R HN 0.198 nan 8.270 nan 0.000 0.436 215 D N 0.464 120.851 120.400 -0.022 0.000 2.104 215 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 215 D C 1.432 177.731 176.300 -0.001 0.000 0.994 215 D CA 1.364 55.357 54.000 -0.013 0.000 0.830 215 D CB -0.373 40.421 40.800 -0.010 0.000 0.959 215 D HN 0.259 nan 8.370 nan 0.000 0.452 216 D N 0.319 120.726 120.400 0.011 0.000 2.144 216 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 216 D C 2.214 178.521 176.300 0.012 0.000 0.978 216 D CA 0.128 54.141 54.000 0.022 0.000 0.833 216 D CB -0.336 40.481 40.800 0.029 0.000 0.961 216 D HN 0.176 nan 8.370 nan 0.000 0.470 217 L N 0.193 121.398 121.223 -0.030 0.000 2.017 217 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 217 L C 2.165 179.037 176.870 0.003 0.000 1.073 217 L CA 1.072 55.869 54.840 -0.071 0.000 0.745 217 L CB -0.094 41.818 42.059 -0.245 0.000 0.894 217 L HN 0.020 nan 8.230 nan 0.000 0.432 218 L N -0.528 120.682 121.223 -0.021 0.000 2.201 218 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 218 L C 2.723 179.610 176.870 0.028 0.000 1.105 218 L CA 0.790 55.637 54.840 0.013 0.000 0.775 218 L CB -0.747 41.307 42.059 -0.008 0.000 0.913 218 L HN 0.333 nan 8.230 nan 0.000 0.440 219 A N -0.410 122.421 122.820 0.020 0.000 2.015 219 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 219 A C 2.175 179.756 177.584 -0.006 0.000 1.163 219 A CA 1.368 53.412 52.037 0.011 0.000 0.646 219 A CB -0.192 18.819 19.000 0.018 0.000 0.806 219 A HN 0.503 nan 8.150 nan 0.000 0.448 220 Q N -2.563 117.234 119.800 -0.005 0.000 2.396 220 Q HA 0.235 4.575 4.340 -0.001 0.000 0.220 220 Q C -0.706 175.005 176.000 -0.480 0.000 0.900 220 Q CA 0.288 55.997 55.803 -0.157 0.000 0.925 220 Q CB 0.497 29.219 28.738 -0.026 0.000 1.065 220 Q HN 0.605 nan 8.270 nan 0.000 0.535 221 F N 1.174 121.211 119.950 0.146 0.000 2.660 221 F HA 0.281 4.807 4.527 -0.001 0.000 0.352 221 F C -1.856 174.016 175.800 0.120 0.000 1.257 221 F CA -2.230 55.904 58.000 0.223 0.000 1.200 221 F CB 1.442 40.633 39.000 0.319 0.000 1.473 221 F HN -0.078 nan 8.300 nan 0.000 0.561 222 P HA -0.222 nan 4.420 nan 0.000 0.216 222 P C 0.425 177.785 177.300 0.101 0.000 1.150 222 P CA 1.583 64.732 63.100 0.081 0.000 0.843 222 P CB 0.340 32.054 31.700 0.023 0.000 0.787 223 Q N -0.534 119.357 119.800 0.151 0.000 2.242 223 Q HA 0.398 4.738 4.340 -0.001 0.000 0.246 223 Q C 0.312 176.445 176.000 0.221 0.000 0.883 223 Q CA -0.618 55.271 55.803 0.144 0.000 0.984 223 Q CB 0.216 29.013 28.738 0.098 0.000 1.096 223 Q HN 0.148 nan 8.270 nan 0.000 0.452 224 A N 1.488 124.455 122.820 0.245 0.000 2.462 224 A HA 0.275 4.595 4.320 -0.001 0.000 0.243 224 A C -0.114 177.567 177.584 0.161 0.000 1.076 224 A CA 0.118 52.315 52.037 0.267 0.000 0.773 224 A CB 0.332 19.363 19.000 0.053 0.000 1.010 224 A HN 0.351 nan 8.150 nan 0.000 0.493 225 R N 1.092 121.708 120.500 0.192 0.000 2.480 225 R HA 0.584 4.924 4.340 -0.001 0.000 0.306 225 R C -0.625 175.760 176.300 0.141 0.000 0.958 225 R CA -0.307 55.866 56.100 0.121 0.000 0.861 225 R CB 2.192 32.554 30.300 0.103 0.000 1.171 225 R HN 0.802 nan 8.270 nan 0.000 0.445 226 A N 2.323 125.202 122.820 0.098 0.000 2.304 226 A HA 0.368 4.687 4.320 -0.001 0.000 0.323 226 A C -1.093 176.558 177.584 0.111 0.000 1.195 226 A CA -0.518 51.588 52.037 0.115 0.000 0.826 226 A CB 0.809 19.842 19.000 0.056 0.000 1.184 226 A HN 0.742 nan 8.150 nan 0.000 0.496 227 H N 3.171 122.266 119.070 0.041 0.000 2.791 227 H HA 0.401 4.957 4.556 -0.001 0.000 0.272 227 H C -1.359 173.987 175.328 0.029 0.000 1.188 227 H CA -0.345 55.720 56.048 0.029 0.000 1.436 227 H CB 0.836 30.609 29.762 0.018 0.000 1.467 227 H HN 0.336 nan 8.280 nan 0.000 0.500 228 V N 6.421 126.412 119.914 0.128 0.000 2.555 228 V HA 0.054 4.173 4.120 -0.001 0.000 0.286 228 V C 0.731 176.933 176.094 0.179 0.000 1.044 228 V CA -0.362 62.016 62.300 0.131 0.000 1.026 228 V CB 0.928 32.786 31.823 0.057 0.000 0.981 228 V HN 0.530 nan 8.190 nan 0.000 0.480 229 I N 4.730 125.394 120.570 0.157 0.000 2.291 229 I HA 0.370 4.539 4.170 -0.001 0.000 0.290 229 I C 0.821 176.987 176.117 0.082 0.000 1.050 229 I CA -0.319 61.059 61.300 0.130 0.000 1.245 229 I CB 0.670 38.720 38.000 0.083 0.000 1.405 229 I HN 0.705 nan 8.210 nan 0.000 0.478 230 A N 4.533 127.396 122.820 0.071 0.000 2.498 230 A HA 0.442 4.761 4.320 -0.001 0.000 0.239 230 A C 1.362 178.973 177.584 0.045 0.000 1.068 230 A CA 0.563 52.631 52.037 0.050 0.000 0.766 230 A CB -0.172 18.853 19.000 0.040 0.000 1.003 230 A HN 1.341 nan 8.150 nan 0.000 0.497 231 G N 0.047 108.871 108.800 0.041 0.000 2.198 231 G HA2 0.192 4.151 3.960 -0.001 0.000 0.260 231 G HA3 0.192 4.151 3.960 -0.001 0.000 0.260 231 G C 0.327 175.250 174.900 0.039 0.000 1.025 231 G CA 0.684 45.806 45.100 0.037 0.000 0.769 231 G HN 2.249 nan 8.290 nan 0.000 0.507 232 A N -0.851 121.996 122.820 0.046 0.000 2.365 232 A HA 0.957 5.277 4.320 -0.001 0.000 0.318 232 A C 0.787 178.409 177.584 0.063 0.000 1.091 232 A CA 0.575 52.638 52.037 0.044 0.000 0.763 232 A CB 1.469 20.489 19.000 0.033 0.000 1.248 232 A HN 1.550 nan 8.150 nan 0.000 0.442 233 G N -0.681 108.165 108.800 0.077 0.000 2.531 233 G HA2 0.335 4.294 3.960 -0.001 0.000 0.253 233 G HA3 0.335 4.294 3.960 -0.001 0.000 0.253 233 G C 0.749 175.719 174.900 0.116 0.000 1.439 233 G CA 0.362 45.536 45.100 0.123 0.000 1.056 233 G HN 0.966 nan 8.290 nan 0.000 0.555 234 H N -1.191 117.881 119.070 0.004 0.000 2.387 234 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 234 H C 0.701 175.866 175.328 -0.272 0.000 1.090 234 H CA 1.090 56.978 56.048 -0.266 0.000 1.332 234 H CB 0.039 29.445 29.762 -0.593 0.000 1.386 234 H HN 0.364 nan 8.280 nan 0.000 0.516 235 W N 1.762 122.911 121.300 -0.253 0.000 1.611 235 W HA 0.177 4.837 4.660 -0.001 0.000 0.395 235 W C 0.770 176.972 176.519 -0.527 0.000 0.698 235 W CA -0.218 56.781 57.345 -0.576 0.000 1.845 235 W CB 0.066 29.158 29.460 -0.613 0.000 1.818 235 W HN 0.069 nan 8.180 nan 0.000 0.270 236 V N 0.758 120.557 119.914 -0.193 0.000 2.324 236 V HA -0.388 3.732 4.120 -0.001 0.000 0.250 236 V C 2.716 178.745 176.094 -0.108 0.000 1.060 236 V CA 2.382 64.629 62.300 -0.087 0.000 1.042 236 V CB -0.958 30.853 31.823 -0.021 0.000 0.650 236 V HN 0.501 nan 8.190 nan 0.000 0.450 237 H N 0.917 119.892 119.070 -0.159 0.000 2.457 237 H HA 0.043 4.598 4.556 -0.001 0.000 0.294 237 H C 2.166 177.449 175.328 -0.074 0.000 1.064 237 H CA 1.642 57.618 56.048 -0.120 0.000 1.330 237 H CB -0.536 29.135 29.762 -0.152 0.000 1.395 237 H HN 0.440 nan 8.280 nan 0.000 0.541 238 A N 1.278 123.752 122.820 -0.576 0.000 1.970 238 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 238 A C 2.224 179.715 177.584 -0.155 0.000 1.170 238 A CA 0.949 52.792 52.037 -0.324 0.000 0.645 238 A CB -0.079 18.695 19.000 -0.376 0.000 0.816 238 A HN 0.498 nan 8.150 nan 0.000 0.447 239 E N -0.654 119.468 120.200 -0.130 0.000 2.102 239 E HA 0.030 4.379 4.350 -0.001 0.000 0.190 239 E C -0.010 176.569 176.600 -0.036 0.000 0.971 239 E CA 0.556 56.920 56.400 -0.061 0.000 0.821 239 E CB 0.171 29.851 29.700 -0.033 0.000 0.777 239 E HN 0.141 nan 8.360 nan 0.000 0.460 240 K N 0.942 121.322 120.400 -0.034 0.000 3.084 240 K HA 0.175 4.495 4.320 -0.001 0.000 0.172 240 K C -2.242 174.351 176.600 -0.012 0.000 1.078 240 K CA -1.372 54.907 56.287 -0.014 0.000 0.875 240 K CB 1.368 33.867 32.500 -0.001 0.000 1.064 240 K HN 0.010 nan 8.250 nan 0.000 0.597 241 P HA -0.232 nan 4.420 nan 0.000 0.216 241 P C 0.824 178.120 177.300 -0.006 0.000 1.150 241 P CA 1.465 64.567 63.100 0.003 0.000 0.837 241 P CB 0.280 31.986 31.700 0.009 0.000 0.786 242 D N 0.970 121.367 120.400 -0.005 0.000 2.097 242 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 242 D C 1.989 178.279 176.300 -0.017 0.000 0.989 242 D CA 1.626 55.622 54.000 -0.006 0.000 0.827 242 D CB -1.068 39.733 40.800 0.002 0.000 0.966 242 D HN 0.150 nan 8.370 nan 0.000 0.456 243 A N 0.979 123.789 122.820 -0.017 0.000 1.933 243 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 243 A C 2.700 180.224 177.584 -0.100 0.000 1.175 243 A CA 1.560 53.577 52.037 -0.033 0.000 0.628 243 A CB -0.817 18.183 19.000 0.001 0.000 0.814 243 A HN 0.203 nan 8.150 nan 0.000 0.444 244 V N -0.035 119.833 119.914 -0.076 0.000 2.358 244 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 244 V C 2.542 178.574 176.094 -0.102 0.000 1.047 244 V CA 1.906 64.146 62.300 -0.099 0.000 1.035 244 V CB -0.709 31.088 31.823 -0.044 0.000 0.658 244 V HN 0.568 nan 8.190 nan 0.000 0.452 245 L N -0.689 120.497 121.223 -0.062 0.000 2.093 245 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 245 L C 2.794 179.636 176.870 -0.048 0.000 1.085 245 L CA 1.477 56.289 54.840 -0.048 0.000 0.755 245 L CB -0.530 41.514 42.059 -0.026 0.000 0.904 245 L HN 0.239 nan 8.230 nan 0.000 0.435 246 R N -0.220 120.247 120.500 -0.055 0.000 2.081 246 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 246 R C 2.401 178.663 176.300 -0.063 0.000 1.131 246 R CA 1.364 57.442 56.100 -0.037 0.000 0.960 246 R CB -0.468 29.821 30.300 -0.018 0.000 0.856 246 R HN 0.356 nan 8.270 nan 0.000 0.436 247 A N 1.277 123.983 122.820 -0.190 0.000 1.898 247 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 247 A C 2.160 179.709 177.584 -0.058 0.000 1.181 247 A CA 1.079 52.965 52.037 -0.251 0.000 0.620 247 A CB -0.428 18.201 19.000 -0.619 0.000 0.819 247 A HN 0.155 nan 8.150 nan 0.000 0.442 248 I N -0.876 119.661 120.570 -0.055 0.000 2.142 248 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 248 I C 2.797 178.955 176.117 0.069 0.000 1.078 248 I CA 1.508 62.822 61.300 0.024 0.000 1.343 248 I CB -0.336 37.648 38.000 -0.027 0.000 1.046 248 I HN 0.286 nan 8.210 nan 0.000 0.405 249 R N 0.103 120.617 120.500 0.022 0.000 2.115 249 R HA -0.154 4.185 4.340 -0.001 0.000 0.230 249 R C 2.422 178.741 176.300 0.031 0.000 1.111 249 R CA 0.992 57.105 56.100 0.021 0.000 0.976 249 R CB -0.345 29.964 30.300 0.016 0.000 0.870 249 R HN 0.340 nan 8.270 nan 0.000 0.445 250 R N 0.115 120.653 120.500 0.063 0.000 2.081 250 R HA -0.216 4.124 4.340 -0.001 0.000 0.235 250 R C 2.112 178.470 176.300 0.098 0.000 1.131 250 R CA 1.657 57.810 56.100 0.088 0.000 0.960 250 R CB -0.362 30.011 30.300 0.123 0.000 0.856 250 R HN 0.239 nan 8.270 nan 0.000 0.436 251 Y N 1.206 121.504 120.300 -0.002 0.000 2.163 251 Y HA -0.115 4.435 4.550 -0.001 0.000 0.288 251 Y C 1.836 177.723 175.900 -0.021 0.000 1.136 251 Y CA 1.516 59.617 58.100 0.002 0.000 1.147 251 Y CB -0.343 38.122 38.460 0.009 0.000 0.987 251 Y HN 0.022 nan 8.280 nan 0.000 0.509 252 L N 0.336 121.455 121.223 -0.174 0.000 2.083 252 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 252 L C 1.857 178.589 176.870 -0.230 0.000 1.083 252 L CA 1.347 56.031 54.840 -0.260 0.000 0.752 252 L CB -0.626 41.380 42.059 -0.089 0.000 0.899 252 L HN 0.278 nan 8.230 nan 0.000 0.433 253 N N 0.521 119.089 118.700 -0.220 0.000 2.409 253 N HA -0.111 4.629 4.740 -0.001 0.000 0.179 253 N C 0.101 175.305 175.510 -0.511 0.000 1.032 253 N CA 1.078 53.891 53.050 -0.395 0.000 0.898 253 N CB -0.545 37.654 38.487 -0.479 0.000 0.971 253 N HN 0.438 nan 8.380 nan 0.000 0.441 254 D N 0.025 120.244 120.400 -0.300 0.000 2.745 254 D HA -0.245 4.394 4.640 -0.001 0.000 0.225 254 D C -0.149 176.080 176.300 -0.118 0.000 1.212 254 D CA 0.759 54.659 54.000 -0.167 0.000 0.632 254 D CB -1.884 38.824 40.800 -0.152 0.000 0.994 254 D HN 0.310 nan 8.370 nan 0.000 0.407 255 H N 0.000 119.080 119.070 0.017 0.000 2.539 255 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 255 H CA 0.000 56.059 56.048 0.018 0.000 1.023 255 H CB 0.000 29.774 29.762 0.020 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496