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 1t3l_1_A DATA FIRST_RESID 34 DATA SEQUENCE LEEDREAVRR EAERQAQAQL EKAKTKPVAF AVRTNVSYSA AHEDDVPVPG DATA SEQUENCE MAISFEAKDF LHVKEKFNND WWIGRLVKEG CEIGFIPSRV KLENMRLQHE DATA SEQUENCE QRAKEFKLXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXTPPYDV VPSMRPVVLV DATA SEQUENCE GPSLKGYEVT DMMQKALFDF LKHRFEGRIS ITRVTADISL AKRSVLNNPS DATA SEQUENCE KHAIIERSNT RSSLAEVQSE IERIFELART LQLVVLDADT INHPAQLSKT DATA SEQUENCE SLAPIVVYVK ISSPKVLQRL IKSRGKSQAK HLNVQMVAAD KLAQCPPELF DATA SEQUENCE DVILDENQLE DACEHLADYL EAYWKATHPP SS 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.872 176.870 0.003 0.000 1.165 34 L CA 0.000 54.842 54.840 0.003 0.000 0.813 34 L CB 0.000 42.060 42.059 0.002 0.000 0.961 35 E N 0.189 120.391 120.200 0.003 0.000 2.347 35 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 35 E C 1.414 178.016 176.600 0.003 0.000 1.008 35 E CA 0.947 57.348 56.400 0.003 0.000 0.852 35 E CB 0.081 29.782 29.700 0.002 0.000 0.783 35 E HN 0.626 nan 8.360 nan 0.000 0.505 36 E N 1.432 121.634 120.200 0.003 0.000 2.285 36 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 36 E C 1.400 178.002 176.600 0.003 0.000 0.997 36 E CA 1.338 57.740 56.400 0.002 0.000 0.845 36 E CB -0.441 29.260 29.700 0.002 0.000 0.782 36 E HN 0.249 nan 8.360 nan 0.000 0.491 37 D N -1.222 119.180 120.400 0.004 0.000 2.301 37 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 37 D C 2.135 178.439 176.300 0.006 0.000 0.979 37 D CA 0.218 54.221 54.000 0.005 0.000 0.874 37 D CB 0.131 40.934 40.800 0.005 0.000 0.968 37 D HN 0.276 nan 8.370 nan 0.000 0.510 38 R N 0.036 120.540 120.500 0.005 0.000 2.096 38 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 38 R C 2.434 178.737 176.300 0.005 0.000 1.127 38 R CA 1.588 57.692 56.100 0.006 0.000 0.968 38 R CB -0.321 29.982 30.300 0.006 0.000 0.861 38 R HN 0.259 nan 8.270 nan 0.000 0.440 39 E N 0.993 121.195 120.200 0.003 0.000 2.152 39 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 39 E C 1.922 178.523 176.600 0.002 0.000 0.983 39 E CA 1.036 57.436 56.400 0.001 0.000 0.818 39 E CB -0.437 29.263 29.700 0.000 0.000 0.758 39 E HN 0.490 nan 8.360 nan 0.000 0.467 40 A N 0.392 123.214 122.820 0.004 0.000 1.933 40 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 40 A C 2.683 180.272 177.584 0.007 0.000 1.175 40 A CA 1.647 53.687 52.037 0.005 0.000 0.628 40 A CB -0.432 18.571 19.000 0.005 0.000 0.814 40 A HN 0.430 nan 8.150 nan 0.000 0.444 41 V N -0.227 119.692 119.914 0.008 0.000 2.427 41 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 41 V C 3.265 179.366 176.094 0.012 0.000 1.051 41 V CA 2.327 64.634 62.300 0.012 0.000 1.048 41 V CB -1.196 30.635 31.823 0.013 0.000 0.666 41 V HN 0.707 nan 8.190 nan 0.000 0.456 42 R N 0.059 120.563 120.500 0.006 0.000 2.153 42 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 42 R C 2.149 178.447 176.300 -0.005 0.000 1.072 42 R CA 1.413 57.513 56.100 -0.000 0.000 0.990 42 R CB -0.698 29.598 30.300 -0.006 0.000 0.889 42 R HN 0.476 nan 8.270 nan 0.000 0.452 43 R N 0.550 121.050 120.500 -0.001 0.000 2.062 43 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 43 R C 2.245 178.548 176.300 0.005 0.000 1.125 43 R CA 1.716 57.815 56.100 -0.002 0.000 0.966 43 R CB -0.303 29.997 30.300 -0.000 0.000 0.861 43 R HN 0.544 nan 8.270 nan 0.000 0.433 44 E N 0.140 120.347 120.200 0.011 0.000 2.051 44 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 44 E C 1.676 178.293 176.600 0.029 0.000 0.991 44 E CA 1.792 58.204 56.400 0.019 0.000 0.799 44 E CB -0.425 29.286 29.700 0.019 0.000 0.748 44 E HN 0.336 nan 8.360 nan 0.000 0.449 45 A N 0.728 123.566 122.820 0.030 0.000 1.978 45 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 45 A C 2.206 179.818 177.584 0.048 0.000 1.170 45 A CA 1.770 53.838 52.037 0.051 0.000 0.636 45 A CB -0.692 18.338 19.000 0.051 0.000 0.810 45 A HN 0.481 nan 8.150 nan 0.000 0.448 46 E N -0.362 119.841 120.200 0.005 0.000 2.106 46 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 46 E C 2.183 178.789 176.600 0.010 0.000 0.984 46 E CA 0.856 57.239 56.400 -0.028 0.000 0.806 46 E CB -0.055 29.619 29.700 -0.043 0.000 0.750 46 E HN 0.609 nan 8.360 nan 0.000 0.458 47 R N -0.102 120.414 120.500 0.026 0.000 2.115 47 R HA -0.059 4.280 4.340 -0.000 0.000 0.226 47 R C 2.546 178.885 176.300 0.065 0.000 1.100 47 R CA 1.179 57.302 56.100 0.038 0.000 0.980 47 R CB 0.052 30.369 30.300 0.028 0.000 0.875 47 R HN 0.236 nan 8.270 nan 0.000 0.445 48 Q N -0.119 119.731 119.800 0.084 0.000 2.083 48 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 48 Q C 2.153 178.269 176.000 0.193 0.000 0.969 48 Q CA 1.523 57.396 55.803 0.117 0.000 0.838 48 Q CB -0.113 28.695 28.738 0.116 0.000 0.900 48 Q HN 0.325 nan 8.270 nan 0.000 0.436 49 A N 1.139 124.092 122.820 0.221 0.000 1.897 49 A HA -0.233 4.086 4.320 -0.000 0.000 0.215 49 A C 2.148 179.883 177.584 0.251 0.000 1.181 49 A CA 1.635 53.855 52.037 0.305 0.000 0.620 49 A CB -0.509 18.470 19.000 -0.035 0.000 0.821 49 A HN 0.318 nan 8.150 nan 0.000 0.443 50 Q N 0.020 119.905 119.800 0.141 0.000 2.096 50 Q HA -0.111 4.228 4.340 -0.000 0.000 0.204 50 Q C 2.019 178.076 176.000 0.095 0.000 0.982 50 Q CA 2.353 58.221 55.803 0.109 0.000 0.850 50 Q CB -0.511 28.262 28.738 0.059 0.000 0.901 50 Q HN 0.555 nan 8.270 nan 0.000 0.422 51 A N 0.154 123.032 122.820 0.097 0.000 1.877 51 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 51 A C 2.092 179.730 177.584 0.089 0.000 1.186 51 A CA 1.630 53.713 52.037 0.077 0.000 0.620 51 A CB -0.823 18.219 19.000 0.070 0.000 0.822 51 A HN 0.610 nan 8.150 nan 0.000 0.443 52 Q N -1.006 118.881 119.800 0.146 0.000 2.030 52 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 52 Q C 2.058 178.119 176.000 0.102 0.000 0.986 52 Q CA 1.831 57.731 55.803 0.161 0.000 0.843 52 Q CB -0.279 28.640 28.738 0.301 0.000 0.904 52 Q HN 0.558 nan 8.270 nan 0.000 0.420 53 L N 1.119 122.394 121.223 0.088 0.000 2.013 53 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 53 L C 2.212 179.053 176.870 -0.049 0.000 1.073 53 L CA 1.883 56.688 54.840 -0.059 0.000 0.753 53 L CB -0.363 41.633 42.059 -0.104 0.000 0.890 53 L HN 0.221 nan 8.230 nan 0.000 0.432 54 E N -0.384 119.812 120.200 -0.007 0.000 2.072 54 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 54 E C 2.203 178.797 176.600 -0.010 0.000 0.985 54 E CA 0.975 57.368 56.400 -0.012 0.000 0.801 54 E CB -0.092 29.611 29.700 0.004 0.000 0.750 54 E HN 0.492 nan 8.360 nan 0.000 0.452 55 K N 0.353 120.756 120.400 0.006 0.000 2.148 55 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 55 K C 1.855 178.450 176.600 -0.007 0.000 1.050 55 K CA 0.993 57.283 56.287 0.006 0.000 0.942 55 K CB 0.015 32.528 32.500 0.021 0.000 0.724 55 K HN 0.004 nan 8.250 nan 0.000 0.446 56 A N 1.105 123.916 122.820 -0.015 0.000 2.119 56 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 56 A C 1.680 179.230 177.584 -0.056 0.000 1.153 56 A CA 0.805 52.822 52.037 -0.034 0.000 0.692 56 A CB -0.180 18.796 19.000 -0.040 0.000 0.799 56 A HN 0.258 nan 8.150 nan 0.000 0.458 57 K N -0.290 120.077 120.400 -0.055 0.000 2.107 57 K HA -0.187 4.133 4.320 -0.000 0.000 0.211 57 K C 1.655 178.221 176.600 -0.056 0.000 1.049 57 K CA 2.045 58.297 56.287 -0.059 0.000 0.927 57 K CB -0.286 32.188 32.500 -0.044 0.000 0.714 57 K HN 0.707 nan 8.250 nan 0.000 0.452 58 T N -1.554 112.974 114.554 -0.044 0.000 3.069 58 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 58 T C 0.322 174.994 174.700 -0.046 0.000 1.053 58 T CA -0.352 61.724 62.100 -0.039 0.000 0.964 58 T CB 0.264 69.118 68.868 -0.023 0.000 1.005 58 T HN -0.024 nan 8.240 nan 0.000 0.532 59 K N 2.883 123.251 120.400 -0.053 0.000 2.319 59 K HA 0.281 4.601 4.320 -0.000 0.000 0.265 59 K C -2.368 174.181 176.600 -0.084 0.000 1.000 59 K CA -1.640 54.612 56.287 -0.057 0.000 0.943 59 K CB 0.185 32.653 32.500 -0.052 0.000 0.950 59 K HN 0.183 nan 8.250 nan 0.000 0.485 60 P HA 0.028 nan 4.420 nan 0.000 0.274 60 P C -0.475 176.733 177.300 -0.153 0.000 1.246 60 P CA -0.385 62.647 63.100 -0.114 0.000 0.795 60 P CB 0.481 32.132 31.700 -0.082 0.000 1.006 61 V N 1.702 121.484 119.914 -0.220 0.000 2.427 61 V HA 0.131 4.250 4.120 -0.000 0.000 0.268 61 V C 1.773 177.745 176.094 -0.203 0.000 1.046 61 V CA 0.573 62.701 62.300 -0.288 0.000 0.970 61 V CB -0.026 31.493 31.823 -0.506 0.000 1.001 61 V HN 0.732 nan 8.190 nan 0.000 0.476 62 A N 6.114 128.820 122.820 -0.188 0.000 1.877 62 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 62 A C 0.668 178.318 177.584 0.108 0.000 1.186 62 A CA 1.737 53.746 52.037 -0.046 0.000 0.620 62 A CB -0.141 18.854 19.000 -0.009 0.000 0.822 62 A HN 1.011 nan 8.150 nan 0.000 0.443 63 F N -5.138 114.732 119.950 -0.133 0.000 2.741 63 F HA 0.758 5.285 4.527 -0.000 0.000 0.313 63 F C -0.565 175.204 175.800 -0.050 0.000 1.153 63 F CA -1.311 56.643 58.000 -0.077 0.000 0.931 63 F CB 0.832 39.787 39.000 -0.075 0.000 1.335 63 F HN 0.183 nan 8.300 nan 0.000 0.460 64 A N 0.834 123.770 122.820 0.193 0.000 2.356 64 A HA 0.936 5.256 4.320 -0.000 0.000 0.323 64 A C -1.061 176.665 177.584 0.236 0.000 1.119 64 A CA -0.436 51.709 52.037 0.181 0.000 0.790 64 A CB 1.618 20.779 19.000 0.270 0.000 1.273 64 A HN 1.825 nan 8.150 nan 0.000 0.452 65 V N -1.059 118.917 119.914 0.104 0.000 2.876 65 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 65 V C -0.326 175.728 176.094 -0.068 0.000 1.085 65 V CA -1.018 61.324 62.300 0.070 0.000 0.945 65 V CB 1.656 33.476 31.823 -0.006 0.000 1.017 65 V HN 0.991 nan 8.190 nan 0.000 0.428 66 R N 1.855 122.277 120.500 -0.130 0.000 2.312 66 R HA 0.611 4.950 4.340 -0.000 0.000 0.311 66 R C 0.090 176.297 176.300 -0.154 0.000 1.004 66 R CA 0.053 55.886 56.100 -0.445 0.000 0.902 66 R CB 1.600 31.566 30.300 -0.557 0.000 1.073 66 R HN 1.095 nan 8.270 nan 0.000 0.457 67 T N 0.572 115.036 114.554 -0.150 0.000 2.909 67 T HA 0.215 4.565 4.350 -0.000 0.000 0.289 67 T C 0.596 175.317 174.700 0.035 0.000 1.005 67 T CA -0.826 61.310 62.100 0.060 0.000 1.084 67 T CB 1.146 70.075 68.868 0.101 0.000 0.975 67 T HN 0.510 nan 8.240 nan 0.000 0.509 68 N N 0.649 119.381 118.700 0.054 0.000 2.282 68 N HA 0.161 4.901 4.740 -0.000 0.000 0.185 68 N C 0.391 175.927 175.510 0.044 0.000 1.099 68 N CA 0.256 53.324 53.050 0.030 0.000 0.878 68 N CB 0.610 39.103 38.487 0.010 0.000 0.993 68 N HN 0.734 nan 8.380 nan 0.000 0.481 69 V N -1.583 118.385 119.914 0.091 0.000 3.040 69 V HA 0.670 4.789 4.120 -0.000 0.000 0.312 69 V C 0.104 176.320 176.094 0.204 0.000 1.115 69 V CA -1.170 61.187 62.300 0.095 0.000 0.998 69 V CB 1.679 33.519 31.823 0.029 0.000 1.042 69 V HN 0.085 nan 8.190 nan 0.000 0.433 70 S N 2.119 117.869 115.700 0.083 0.000 2.562 70 S HA 0.702 5.172 4.470 -0.000 0.000 0.275 70 S C -0.897 173.598 174.600 -0.175 0.000 1.281 70 S CA -0.404 57.793 58.200 -0.004 0.000 1.045 70 S CB 0.967 64.150 63.200 -0.028 0.000 0.962 70 S HN 1.498 nan 8.310 nan 0.000 0.503 71 Y N 1.635 121.495 120.300 -0.734 0.000 2.391 71 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 71 Y C -0.609 175.005 175.900 -0.477 0.000 0.965 71 Y CA -0.626 57.059 58.100 -0.692 0.000 1.067 71 Y CB 1.961 39.809 38.460 -1.021 0.000 1.199 71 Y HN 0.841 nan 8.280 nan 0.000 0.450 72 S N 4.252 119.374 115.700 -0.963 0.000 2.478 72 S HA 0.701 5.170 4.470 -0.000 0.000 0.312 72 S C 0.239 174.266 174.600 -0.954 0.000 1.094 72 S CA 0.023 57.784 58.200 -0.733 0.000 1.081 72 S CB 1.148 64.135 63.200 -0.355 0.000 1.007 72 S HN 1.007 nan 8.310 nan 0.000 0.475 73 A N 4.452 126.906 122.820 -0.611 0.000 2.195 73 A HA 0.460 4.780 4.320 -0.000 0.000 0.210 73 A C 2.146 179.647 177.584 -0.139 0.000 1.165 73 A CA 0.892 52.778 52.037 -0.252 0.000 0.806 73 A CB -0.859 18.176 19.000 0.058 0.000 0.847 73 A HN 1.288 nan 8.150 nan 0.000 0.482 74 A N -0.675 122.020 122.820 -0.210 0.000 2.067 74 A HA -0.242 4.078 4.320 -0.000 0.000 0.224 74 A C 1.461 178.809 177.584 -0.393 0.000 1.172 74 A CA 1.851 53.713 52.037 -0.292 0.000 0.662 74 A CB -0.654 18.133 19.000 -0.356 0.000 0.814 74 A HN 0.594 nan 8.150 nan 0.000 0.468 75 H N -0.758 118.283 119.070 -0.048 0.000 2.587 75 H HA 0.312 4.868 4.556 -0.000 0.000 0.245 75 H C -0.520 174.816 175.328 0.014 0.000 1.238 75 H CA 0.368 56.406 56.048 -0.017 0.000 0.963 75 H CB -0.062 29.687 29.762 -0.021 0.000 1.904 75 H HN 0.909 nan 8.280 nan 0.000 0.584 76 E N -1.209 119.060 120.200 0.115 0.000 2.383 76 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 76 E C -0.919 175.744 176.600 0.105 0.000 0.918 76 E CA -0.813 55.668 56.400 0.135 0.000 0.764 76 E CB 1.467 31.284 29.700 0.195 0.000 1.252 76 E HN 0.107 nan 8.360 nan 0.000 0.449 77 D N 0.767 121.228 120.400 0.101 0.000 2.560 77 D HA 0.232 4.871 4.640 -0.000 0.000 0.277 77 D C -0.078 176.286 176.300 0.107 0.000 1.194 77 D CA -0.221 53.819 54.000 0.066 0.000 1.092 77 D CB -0.216 40.614 40.800 0.049 0.000 1.169 77 D HN 0.630 nan 8.370 nan 0.000 0.607 78 D N -0.962 119.479 120.400 0.069 0.000 2.916 78 D HA -0.083 4.556 4.640 -0.000 0.000 0.209 78 D C -0.162 176.212 176.300 0.123 0.000 1.255 78 D CA 0.761 54.810 54.000 0.082 0.000 0.627 78 D CB -1.221 39.663 40.800 0.140 0.000 0.959 78 D HN 0.538 nan 8.370 nan 0.000 0.393 79 V N 0.370 120.200 119.914 -0.141 0.000 2.350 79 V HA 0.285 4.405 4.120 -0.000 0.000 0.276 79 V C -1.427 174.139 176.094 -0.880 0.000 1.028 79 V CA -1.836 60.056 62.300 -0.680 0.000 0.860 79 V CB 1.862 33.391 31.823 -0.490 0.000 0.990 79 V HN -0.023 nan 8.190 nan 0.000 0.453 80 P HA -0.145 nan 4.420 nan 0.000 0.220 80 P C -0.031 176.727 177.300 -0.903 0.000 1.155 80 P CA 1.411 63.689 63.100 -1.371 0.000 0.880 80 P CB 0.087 30.155 31.700 -2.720 0.000 0.790 81 V N -0.958 118.460 119.914 -0.827 0.000 2.482 81 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 81 V C -2.480 173.472 176.094 -0.237 0.000 1.026 81 V CA -2.138 59.966 62.300 -0.327 0.000 0.856 81 V CB 1.778 33.562 31.823 -0.064 0.000 1.001 81 V HN -0.158 nan 8.190 nan 0.000 0.424 82 P HA 0.094 nan 4.420 nan 0.000 0.257 82 P C 1.027 178.284 177.300 -0.072 0.000 1.162 82 P CA 1.916 64.947 63.100 -0.115 0.000 0.762 82 P CB 0.260 31.911 31.700 -0.081 0.000 0.753 83 G N 2.961 111.724 108.800 -0.062 0.000 2.175 83 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 83 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 83 G C 0.578 175.475 174.900 -0.006 0.000 0.982 83 G CA 0.245 45.326 45.100 -0.032 0.000 0.641 83 G HN 0.500 nan 8.290 nan 0.000 0.527 84 M N 1.009 120.611 119.600 0.003 0.000 2.313 84 M HA 0.703 5.182 4.480 -0.000 0.000 0.273 84 M C 1.340 177.711 176.300 0.118 0.000 1.049 84 M CA 0.790 56.129 55.300 0.065 0.000 1.004 84 M CB 0.572 33.257 32.600 0.141 0.000 1.461 84 M HN 0.673 nan 8.290 nan 0.000 0.514 85 A N 0.693 123.562 122.820 0.081 0.000 2.407 85 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 85 A C -0.150 177.587 177.584 0.254 0.000 1.082 85 A CA -0.262 51.890 52.037 0.192 0.000 0.785 85 A CB 0.006 19.154 19.000 0.247 0.000 1.020 85 A HN 0.377 nan 8.150 nan 0.000 0.489 86 I N 2.279 123.070 120.570 0.369 0.000 2.304 86 I HA 0.161 4.330 4.170 -0.000 0.000 0.291 86 I C 0.244 176.664 176.117 0.504 0.000 1.018 86 I CA 0.039 61.553 61.300 0.355 0.000 1.260 86 I CB 1.207 39.401 38.000 0.323 0.000 1.390 86 I HN 0.522 nan 8.210 nan 0.000 0.475 87 S N 6.656 122.541 115.700 0.308 0.000 2.610 87 S HA 0.754 5.224 4.470 -0.000 0.000 0.273 87 S C -0.506 174.238 174.600 0.241 0.000 1.274 87 S CA -0.380 57.913 58.200 0.156 0.000 1.023 87 S CB 1.037 64.219 63.200 -0.028 0.000 0.962 87 S HN 0.479 nan 8.310 nan 0.000 0.523 88 F N -1.130 118.937 119.950 0.194 0.000 2.719 88 F HA 0.651 5.178 4.527 -0.001 0.000 0.309 88 F C -0.708 175.164 175.800 0.120 0.000 1.138 88 F CA -1.153 56.936 58.000 0.148 0.000 0.943 88 F CB 0.761 39.862 39.000 0.169 0.000 1.304 88 F HN 0.229 nan 8.300 nan 0.000 0.445 89 E N 1.117 121.508 120.200 0.317 0.000 2.254 89 E HA 0.637 4.987 4.350 -0.000 0.000 0.261 89 E C -0.340 176.423 176.600 0.272 0.000 1.051 89 E CA -0.852 55.668 56.400 0.201 0.000 0.902 89 E CB 1.849 31.629 29.700 0.133 0.000 1.168 89 E HN 0.940 nan 8.360 nan 0.000 0.423 90 A N 1.675 124.597 122.820 0.169 0.000 2.498 90 A HA 0.143 4.463 4.320 -0.000 0.000 0.239 90 A C 0.242 177.879 177.584 0.087 0.000 1.068 90 A CA 0.012 52.130 52.037 0.134 0.000 0.766 90 A CB 0.031 19.078 19.000 0.078 0.000 1.003 90 A HN 0.576 nan 8.150 nan 0.000 0.497 91 K N 0.042 120.456 120.400 0.024 0.000 3.467 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.309 91 K C -0.494 176.033 176.600 -0.122 0.000 1.350 91 K CA 1.343 57.590 56.287 -0.067 0.000 0.934 91 K CB -2.221 30.286 32.500 0.011 0.000 1.312 91 K HN 0.864 nan 8.250 nan 0.000 0.461 92 D N -0.281 120.088 120.400 -0.052 0.000 2.354 92 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 92 D C 0.119 176.265 176.300 -0.258 0.000 1.138 92 D CA -0.024 53.977 54.000 0.002 0.000 0.958 92 D CB 0.313 41.192 40.800 0.132 0.000 1.144 92 D HN -0.123 nan 8.370 nan 0.000 0.458 93 F N 0.428 120.354 119.950 -0.039 0.000 2.458 93 F HA 0.442 4.969 4.527 -0.000 0.000 0.336 93 F C 0.034 175.709 175.800 -0.208 0.000 1.114 93 F CA -0.707 57.230 58.000 -0.105 0.000 0.987 93 F CB 0.947 39.891 39.000 -0.093 0.000 1.130 93 F HN -0.083 nan 8.300 nan 0.000 0.458 94 L N 3.643 124.800 121.223 -0.110 0.000 2.362 94 L HA 0.499 4.838 4.340 -0.000 0.000 0.271 94 L C -0.997 175.791 176.870 -0.137 0.000 1.002 94 L CA -0.956 53.764 54.840 -0.199 0.000 0.818 94 L CB 1.809 43.675 42.059 -0.322 0.000 1.298 94 L HN 0.472 nan 8.230 nan 0.000 0.420 95 H N 1.977 120.927 119.070 -0.200 0.000 2.595 95 H HA 0.422 4.978 4.556 -0.000 0.000 0.313 95 H C -0.818 174.303 175.328 -0.344 0.000 1.023 95 H CA -0.586 55.304 56.048 -0.263 0.000 1.218 95 H CB 1.771 31.396 29.762 -0.228 0.000 1.403 95 H HN 0.127 nan 8.280 nan 0.000 0.477 96 V N 5.108 124.749 119.914 -0.454 0.000 2.383 96 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 96 V C 1.142 176.924 176.094 -0.519 0.000 1.036 96 V CA -0.471 61.459 62.300 -0.618 0.000 0.889 96 V CB 1.669 32.701 31.823 -1.318 0.000 0.985 96 V HN 0.732 nan 8.190 nan 0.000 0.459 97 K N 2.622 122.848 120.400 -0.290 0.000 2.287 97 K HA 0.302 4.622 4.320 -0.000 0.000 0.199 97 K C 0.469 176.994 176.600 -0.126 0.000 1.061 97 K CA 0.372 56.543 56.287 -0.193 0.000 0.976 97 K CB 0.919 33.337 32.500 -0.135 0.000 0.898 97 K HN 0.761 nan 8.250 nan 0.000 0.492 98 E N 0.630 120.784 120.200 -0.077 0.000 2.388 98 E HA 0.120 4.470 4.350 -0.000 0.000 0.280 98 E C -1.914 174.761 176.600 0.126 0.000 1.019 98 E CA -0.562 55.846 56.400 0.013 0.000 0.806 98 E CB 1.880 31.606 29.700 0.043 0.000 1.246 98 E HN -0.133 nan 8.360 nan 0.000 0.443 99 K N 3.544 124.036 120.400 0.153 0.000 2.285 99 K HA 0.176 4.495 4.320 -0.000 0.000 0.286 99 K C 0.054 176.875 176.600 0.369 0.000 1.072 99 K CA -0.215 56.269 56.287 0.327 0.000 0.913 99 K CB 0.394 33.029 32.500 0.226 0.000 1.067 99 K HN 0.446 nan 8.250 nan 0.000 0.479 100 F N 5.079 125.262 119.950 0.389 0.000 2.094 100 F HA -0.012 4.515 4.527 -0.000 0.000 0.291 100 F C 0.591 176.562 175.800 0.286 0.000 1.109 100 F CA 1.638 59.846 58.000 0.347 0.000 1.221 100 F CB 0.172 39.462 39.000 0.483 0.000 1.014 100 F HN 0.828 nan 8.300 nan 0.000 0.473 101 N N -2.648 116.326 118.700 0.457 0.000 3.364 101 N HA 0.106 4.846 4.740 -0.000 0.000 0.294 101 N C -0.211 175.471 175.510 0.285 0.000 1.562 101 N CA -0.463 52.738 53.050 0.252 0.000 0.862 101 N CB 0.215 38.820 38.487 0.196 0.000 1.691 101 N HN -0.183 nan 8.380 nan 0.000 0.572 102 N N 0.013 118.819 118.700 0.177 0.000 2.348 102 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 102 N C 0.067 175.579 175.510 0.004 0.000 1.019 102 N CA 1.285 54.406 53.050 0.119 0.000 0.880 102 N CB -0.412 38.118 38.487 0.072 0.000 0.965 102 N HN 0.452 nan 8.380 nan 0.000 0.437 103 D N -1.476 118.909 120.400 -0.026 0.000 2.301 103 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 103 D C -0.207 175.704 176.300 -0.649 0.000 0.979 103 D CA 0.435 54.225 54.000 -0.349 0.000 0.874 103 D CB 0.303 40.901 40.800 -0.338 0.000 0.968 103 D HN 0.170 nan 8.370 nan 0.000 0.510 104 W N -0.271 121.028 121.300 -0.002 0.000 3.022 104 W HA 0.391 5.051 4.660 0.000 0.000 0.335 104 W C -0.587 176.080 176.519 0.246 0.000 1.133 104 W CA -1.079 56.292 57.345 0.043 0.000 1.219 104 W CB 1.134 30.698 29.460 0.173 0.000 1.409 104 W HN -0.285 nan 8.180 nan 0.000 0.507 105 W N 2.297 123.884 121.300 0.478 0.000 2.671 105 W HA 0.710 5.370 4.660 -0.001 0.000 0.360 105 W C -0.598 176.068 176.519 0.245 0.000 1.128 105 W CA -2.024 55.511 57.345 0.317 0.000 1.184 105 W CB 0.500 30.058 29.460 0.162 0.000 1.415 105 W HN -0.007 nan 8.180 nan 0.000 0.604 106 I N 1.313 122.076 120.570 0.322 0.000 2.378 106 I HA 0.684 4.853 4.170 -0.000 0.000 0.291 106 I C 0.604 176.699 176.117 -0.036 0.000 0.992 106 I CA 0.081 61.383 61.300 0.003 0.000 1.154 106 I CB 1.263 39.223 38.000 -0.068 0.000 1.315 106 I HN 0.495 nan 8.210 nan 0.000 0.448 107 G N 5.809 114.559 108.800 -0.084 0.000 2.510 107 G HA2 0.600 4.560 3.960 -0.000 0.000 0.277 107 G HA3 0.600 4.560 3.960 -0.000 0.000 0.277 107 G C -1.668 173.184 174.900 -0.081 0.000 1.223 107 G CA -0.768 44.276 45.100 -0.094 0.000 0.887 107 G HN 0.660 nan 8.290 nan 0.000 0.485 108 R N -0.962 119.499 120.500 -0.065 0.000 2.663 108 R HA 0.639 4.979 4.340 -0.000 0.000 0.267 108 R C -1.398 174.859 176.300 -0.071 0.000 1.038 108 R CA -0.945 55.122 56.100 -0.056 0.000 0.886 108 R CB 1.373 31.631 30.300 -0.069 0.000 1.249 108 R HN 0.612 nan 8.270 nan 0.000 0.463 109 L N 2.690 123.893 121.223 -0.034 0.000 2.410 109 L HA 0.210 4.550 4.340 -0.000 0.000 0.273 109 L C -0.313 176.497 176.870 -0.100 0.000 1.152 109 L CA -0.593 54.227 54.840 -0.032 0.000 0.855 109 L CB 1.370 43.461 42.059 0.052 0.000 1.129 109 L HN 0.517 nan 8.230 nan 0.000 0.463 110 V N 6.302 126.123 119.914 -0.155 0.000 2.326 110 V HA 0.200 4.319 4.120 -0.000 0.000 0.249 110 V C 0.144 176.170 176.094 -0.115 0.000 1.114 110 V CA 0.123 62.278 62.300 -0.242 0.000 1.028 110 V CB -0.074 31.517 31.823 -0.386 0.000 1.170 110 V HN 0.673 nan 8.190 nan 0.000 0.494 111 K N 2.838 123.176 120.400 -0.103 0.000 2.583 111 K HA 0.229 4.549 4.320 -0.000 0.000 0.260 111 K C 0.751 177.320 176.600 -0.052 0.000 0.931 111 K CA -0.615 55.644 56.287 -0.047 0.000 0.849 111 K CB 1.747 34.248 32.500 0.002 0.000 1.347 111 K HN 0.363 nan 8.250 nan 0.000 0.425 112 E N 1.958 122.136 120.200 -0.037 0.000 2.136 112 E HA -0.217 4.133 4.350 -0.000 0.000 0.208 112 E C 1.004 177.588 176.600 -0.027 0.000 1.035 112 E CA 2.479 58.860 56.400 -0.032 0.000 0.838 112 E CB -0.055 29.641 29.700 -0.006 0.000 0.748 112 E HN 0.706 nan 8.360 nan 0.000 0.459 113 G N -0.768 108.022 108.800 -0.015 0.000 3.277 113 G HA2 0.017 3.977 3.960 -0.000 0.000 0.243 113 G HA3 0.017 3.977 3.960 -0.000 0.000 0.243 113 G C -0.187 174.704 174.900 -0.016 0.000 1.107 113 G CA -0.075 45.017 45.100 -0.012 0.000 0.771 113 G HN 0.353 nan 8.290 nan 0.000 0.544 114 C N 1.068 120.354 119.300 -0.022 0.000 2.632 114 C HA 0.579 5.039 4.460 -0.000 0.000 0.415 114 C C 0.414 175.382 174.990 -0.037 0.000 1.332 114 C CA -0.417 58.589 59.018 -0.020 0.000 1.874 114 C CB 0.564 28.296 27.740 -0.014 0.000 2.596 114 C HN 0.462 nan 8.230 nan 0.000 0.590 115 E N 3.097 123.277 120.200 -0.034 0.000 2.259 115 E HA 0.564 4.914 4.350 -0.000 0.000 0.257 115 E C -0.060 176.502 176.600 -0.063 0.000 0.998 115 E CA -0.644 55.727 56.400 -0.048 0.000 0.866 115 E CB 0.669 30.344 29.700 -0.041 0.000 1.220 115 E HN 0.606 nan 8.360 nan 0.000 0.415 116 I N 1.144 121.662 120.570 -0.088 0.000 3.003 116 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 116 I C 0.968 176.986 176.117 -0.165 0.000 1.237 116 I CA 1.008 62.230 61.300 -0.131 0.000 1.417 116 I CB -0.737 37.172 38.000 -0.151 0.000 1.340 116 I HN 0.561 nan 8.210 nan 0.000 0.594 117 G N 4.705 113.362 108.800 -0.239 0.000 2.554 117 G HA2 0.541 4.501 3.960 -0.000 0.000 0.306 117 G HA3 0.541 4.501 3.960 -0.000 0.000 0.306 117 G C -1.817 172.822 174.900 -0.435 0.000 1.320 117 G CA -0.745 44.182 45.100 -0.289 0.000 0.800 117 G HN 0.225 nan 8.290 nan 0.000 0.481 118 F N 0.391 120.327 119.950 -0.023 0.000 2.404 118 F HA 0.628 5.154 4.527 -0.000 0.000 0.354 118 F C 0.509 176.484 175.800 0.291 0.000 1.122 118 F CA -0.384 57.631 58.000 0.025 0.000 1.080 118 F CB 1.659 40.412 39.000 -0.412 0.000 1.131 118 F HN 0.066 nan 8.300 nan 0.000 0.471 119 I N 5.932 126.806 120.570 0.506 0.000 2.377 119 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 119 I C -2.187 174.101 176.117 0.284 0.000 0.987 119 I CA -2.391 59.154 61.300 0.409 0.000 1.185 119 I CB 1.850 40.001 38.000 0.252 0.000 1.341 119 I HN 0.311 nan 8.210 nan 0.000 0.455 120 P HA 0.067 nan 4.420 nan 0.000 0.271 120 P C -0.330 176.575 177.300 -0.658 0.000 1.220 120 P CA -0.250 62.432 63.100 -0.697 0.000 0.768 120 P CB 0.894 32.020 31.700 -0.956 0.000 0.848 121 S N 3.343 118.454 115.700 -0.983 0.000 2.606 121 S HA 0.087 4.557 4.470 -0.000 0.000 0.257 121 S C 1.565 175.818 174.600 -0.577 0.000 1.327 121 S CA -0.295 57.119 58.200 -1.310 0.000 0.984 121 S CB 0.655 63.248 63.200 -1.013 0.000 0.941 121 S HN 0.566 nan 8.310 nan 0.000 0.576 122 R N 0.065 120.394 120.500 -0.285 0.000 2.092 122 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 122 R C 1.704 177.919 176.300 -0.141 0.000 1.119 122 R CA 1.426 57.450 56.100 -0.126 0.000 0.970 122 R CB -1.308 29.045 30.300 0.089 0.000 0.864 122 R HN 0.428 nan 8.270 nan 0.000 0.440 123 V N 1.743 121.589 119.914 -0.113 0.000 2.287 123 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 123 V C 2.666 178.664 176.094 -0.160 0.000 1.053 123 V CA 2.300 64.541 62.300 -0.099 0.000 1.027 123 V CB -0.650 31.136 31.823 -0.062 0.000 0.646 123 V HN 0.462 nan 8.190 nan 0.000 0.447 124 K N -0.246 119.994 120.400 -0.268 0.000 2.057 124 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 124 K C 2.154 178.606 176.600 -0.246 0.000 1.049 124 K CA 1.527 57.627 56.287 -0.311 0.000 0.931 124 K CB -0.198 31.972 32.500 -0.549 0.000 0.714 124 K HN 0.398 nan 8.250 nan 0.000 0.440 125 L N 0.717 121.782 121.223 -0.264 0.000 2.083 125 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 125 L C 2.226 179.021 176.870 -0.125 0.000 1.083 125 L CA 1.392 56.115 54.840 -0.196 0.000 0.752 125 L CB -0.294 41.615 42.059 -0.250 0.000 0.899 125 L HN 0.282 nan 8.230 nan 0.000 0.433 126 E N -0.054 120.075 120.200 -0.118 0.000 2.107 126 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 126 E C 1.833 178.403 176.600 -0.051 0.000 0.982 126 E CA 0.965 57.321 56.400 -0.072 0.000 0.809 126 E CB -0.108 29.556 29.700 -0.061 0.000 0.756 126 E HN 0.573 nan 8.360 nan 0.000 0.459 127 N N 0.508 119.169 118.700 -0.064 0.000 2.166 127 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 127 N C 1.865 177.360 175.510 -0.026 0.000 1.019 127 N CA 0.995 54.018 53.050 -0.044 0.000 0.856 127 N CB -0.046 38.406 38.487 -0.059 0.000 0.993 127 N HN 0.094 nan 8.380 nan 0.000 0.426 128 M N 0.009 119.587 119.600 -0.036 0.000 2.229 128 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 128 M C 2.162 178.482 176.300 0.033 0.000 1.063 128 M CA 1.115 56.417 55.300 0.003 0.000 1.114 128 M CB 0.056 32.658 32.600 0.004 0.000 1.387 128 M HN -0.003 nan 8.290 nan 0.000 0.420 129 R N 0.812 121.316 120.500 0.007 0.000 2.075 129 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 129 R C 1.748 178.089 176.300 0.069 0.000 1.126 129 R CA 1.462 57.581 56.100 0.031 0.000 0.963 129 R CB -0.622 29.674 30.300 -0.006 0.000 0.858 129 R HN 0.327 nan 8.270 nan 0.000 0.435 130 L N -0.186 121.058 121.223 0.035 0.000 2.093 130 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 130 L C 2.454 179.347 176.870 0.037 0.000 1.085 130 L CA 1.468 56.327 54.840 0.031 0.000 0.755 130 L CB -0.400 41.665 42.059 0.009 0.000 0.904 130 L HN 0.234 nan 8.230 nan 0.000 0.435 131 Q N -1.231 118.593 119.800 0.040 0.000 2.124 131 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 131 Q C 2.254 178.286 176.000 0.052 0.000 0.977 131 Q CA 1.267 57.090 55.803 0.035 0.000 0.850 131 Q CB -0.147 28.611 28.738 0.034 0.000 0.901 131 Q HN 0.497 nan 8.270 nan 0.000 0.429 132 H N 0.633 119.709 119.070 0.011 0.000 2.357 132 H HA -0.085 4.470 4.556 -0.000 0.000 0.301 132 H C 1.373 176.723 175.328 0.038 0.000 1.082 132 H CA 1.505 57.569 56.048 0.026 0.000 1.342 132 H CB 0.505 30.278 29.762 0.018 0.000 1.389 132 H HN 0.314 nan 8.280 nan 0.000 0.511 133 E N 0.116 120.360 120.200 0.074 0.000 2.077 133 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 133 E C 2.361 178.953 176.600 -0.015 0.000 0.989 133 E CA 1.130 57.550 56.400 0.032 0.000 0.800 133 E CB 0.039 29.773 29.700 0.055 0.000 0.746 133 E HN 0.287 nan 8.360 nan 0.000 0.452 134 Q N 1.177 120.969 119.800 -0.014 0.000 2.079 134 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 134 Q C 1.859 177.828 176.000 -0.052 0.000 0.974 134 Q CA 1.539 57.326 55.803 -0.026 0.000 0.840 134 Q CB -0.008 28.716 28.738 -0.023 0.000 0.898 134 Q HN 0.099 nan 8.270 nan 0.000 0.430 135 R N -0.608 119.846 120.500 -0.076 0.000 2.105 135 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 135 R C 2.158 178.455 176.300 -0.005 0.000 1.135 135 R CA 1.191 57.228 56.100 -0.105 0.000 0.967 135 R CB -0.420 29.815 30.300 -0.108 0.000 0.861 135 R HN 0.350 nan 8.270 nan 0.000 0.442 136 A N 1.274 124.087 122.820 -0.011 0.000 1.898 136 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 136 A C 1.870 179.531 177.584 0.128 0.000 1.181 136 A CA 1.241 53.331 52.037 0.088 0.000 0.620 136 A CB -0.193 18.775 19.000 -0.053 0.000 0.819 136 A HN 0.190 nan 8.150 nan 0.000 0.442 137 K N -0.257 120.171 120.400 0.047 0.000 2.097 137 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 137 K C 1.695 178.316 176.600 0.035 0.000 1.049 137 K CA 1.518 57.826 56.287 0.035 0.000 0.933 137 K CB -0.149 32.356 32.500 0.008 0.000 0.717 137 K HN 0.577 nan 8.250 nan 0.000 0.442 138 E N -0.290 119.905 120.200 -0.009 0.000 2.478 138 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 138 E C 1.304 177.843 176.600 -0.102 0.000 1.046 138 E CA 0.350 56.703 56.400 -0.079 0.000 0.870 138 E CB 0.016 29.626 29.700 -0.150 0.000 0.818 138 E HN 0.256 nan 8.360 nan 0.000 0.527 139 F N 1.213 121.132 119.950 -0.050 0.000 2.367 139 F HA -0.002 4.525 4.527 -0.001 0.000 0.298 139 F C 0.553 176.334 175.800 -0.032 0.000 1.094 139 F CA 0.514 58.488 58.000 -0.044 0.000 1.409 139 F CB 0.119 39.088 39.000 -0.051 0.000 1.064 139 F HN -0.233 nan 8.300 nan 0.000 0.528 140 K N 1.265 121.754 120.400 0.147 0.000 3.419 140 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 140 K C -0.088 176.555 176.600 0.073 0.000 0.973 140 K CA -0.185 56.148 56.287 0.076 0.000 0.749 140 K CB -1.544 30.981 32.500 0.041 0.000 1.403 140 K HN 0.230 nan 8.250 nan 0.000 0.456 219 P HA -0.021 nan 4.420 nan 0.000 0.251 219 P C -1.653 175.622 177.300 -0.040 0.000 1.105 219 P CA -0.412 62.683 63.100 -0.009 0.000 0.775 219 P CB 0.114 31.828 31.700 0.024 0.000 0.689 220 P HA -0.097 nan 4.420 nan 0.000 0.225 220 P C -0.236 176.921 177.300 -0.238 0.000 1.156 220 P CA 1.207 64.154 63.100 -0.255 0.000 0.787 220 P CB 0.338 31.735 31.700 -0.506 0.000 0.802 221 Y N -0.154 120.184 120.300 0.065 0.000 2.361 221 Y HA 0.362 4.912 4.550 -0.000 0.000 0.337 221 Y C 0.001 175.941 175.900 0.066 0.000 0.965 221 Y CA -1.361 56.781 58.100 0.070 0.000 1.091 221 Y CB 1.713 40.270 38.460 0.162 0.000 1.182 221 Y HN -0.269 nan 8.280 nan 0.000 0.450 222 D N 2.671 123.196 120.400 0.209 0.000 2.217 222 D HA 0.320 4.960 4.640 -0.000 0.000 0.243 222 D C -0.497 175.906 176.300 0.172 0.000 1.054 222 D CA -0.359 53.729 54.000 0.147 0.000 0.838 222 D CB 2.539 43.397 40.800 0.096 0.000 1.162 222 D HN 0.156 nan 8.370 nan 0.000 0.472 223 V N 2.052 122.073 119.914 0.180 0.000 2.715 223 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 223 V C 0.659 176.967 176.094 0.357 0.000 1.054 223 V CA -0.114 62.334 62.300 0.247 0.000 1.077 223 V CB 1.403 33.325 31.823 0.165 0.000 0.972 223 V HN 0.274 nan 8.190 nan 0.000 0.484 224 V N 5.234 125.373 119.914 0.375 0.000 3.159 224 V HA 0.481 4.600 4.120 -0.000 0.000 0.308 224 V C -2.520 173.487 176.094 -0.145 0.000 1.190 224 V CA -2.066 60.361 62.300 0.213 0.000 1.037 224 V CB 2.975 34.940 31.823 0.238 0.000 1.060 224 V HN 0.725 nan 8.190 nan 0.000 0.437 225 P HA 0.177 nan 4.420 nan 0.000 0.269 225 P C 0.328 177.524 177.300 -0.175 0.000 1.209 225 P CA 0.214 62.852 63.100 -0.770 0.000 0.776 225 P CB 0.570 31.815 31.700 -0.759 0.000 0.876 226 S N 0.846 116.495 115.700 -0.086 0.000 2.474 226 S HA 0.020 4.489 4.470 -0.000 0.000 0.235 226 S C 0.738 175.382 174.600 0.072 0.000 0.997 226 S CA 1.139 59.338 58.200 -0.001 0.000 0.949 226 S CB -0.310 62.764 63.200 -0.210 0.000 0.766 226 S HN 0.427 nan 8.310 nan 0.000 0.517 227 M N 1.393 121.006 119.600 0.022 0.000 2.259 227 M HA 0.360 4.840 4.480 -0.000 0.000 0.304 227 M C -0.571 175.764 176.300 0.057 0.000 1.019 227 M CA -0.305 55.065 55.300 0.116 0.000 0.922 227 M CB 1.666 34.342 32.600 0.126 0.000 1.600 227 M HN -0.087 nan 8.290 nan 0.000 0.433 228 R N 3.514 124.043 120.500 0.049 0.000 2.480 228 R HA 0.103 4.442 4.340 -0.000 0.000 0.303 228 R C -2.094 174.152 176.300 -0.090 0.000 0.985 228 R CA -0.888 55.141 56.100 -0.119 0.000 1.051 228 R CB -0.364 29.735 30.300 -0.335 0.000 0.935 228 R HN 0.290 nan 8.270 nan 0.000 0.410 229 P HA -0.015 nan 4.420 nan 0.000 0.271 229 P C -0.352 176.933 177.300 -0.026 0.000 1.220 229 P CA -0.051 63.034 63.100 -0.025 0.000 0.768 229 P CB 0.774 32.468 31.700 -0.011 0.000 0.848 230 V N 5.102 125.014 119.914 -0.003 0.000 2.508 230 V HA 0.087 4.207 4.120 -0.000 0.000 0.281 230 V C 0.688 176.824 176.094 0.070 0.000 1.041 230 V CA 0.003 62.311 62.300 0.013 0.000 1.016 230 V CB 1.092 32.934 31.823 0.031 0.000 0.984 230 V HN 0.282 nan 8.190 nan 0.000 0.478 231 V N 6.669 126.619 119.914 0.060 0.000 2.495 231 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 231 V C -0.350 175.801 176.094 0.094 0.000 1.031 231 V CA -0.723 61.637 62.300 0.100 0.000 0.871 231 V CB 1.803 33.672 31.823 0.077 0.000 0.988 231 V HN 0.568 nan 8.190 nan 0.000 0.432 232 L N 5.939 127.242 121.223 0.132 0.000 2.275 232 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 232 L C -0.141 176.780 176.870 0.084 0.000 1.046 232 L CA 0.088 54.962 54.840 0.057 0.000 0.805 232 L CB 1.743 43.768 42.059 -0.057 0.000 1.193 232 L HN 0.619 nan 8.230 nan 0.000 0.426 233 V N 1.024 120.985 119.914 0.079 0.000 2.735 233 V HA 1.075 5.195 4.120 -0.000 0.000 0.310 233 V C 0.200 176.363 176.094 0.114 0.000 1.061 233 V CA -0.132 62.224 62.300 0.093 0.000 0.913 233 V CB 1.015 32.894 31.823 0.092 0.000 1.005 233 V HN 1.090 nan 8.190 nan 0.000 0.428 234 G N 4.343 113.208 108.800 0.108 0.000 2.757 234 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.638 234 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.638 234 G C -1.747 173.189 174.900 0.059 0.000 1.344 234 G CA -0.085 45.092 45.100 0.130 0.000 0.855 234 G HN 0.817 nan 8.290 nan 0.000 0.537 235 P HA 0.106 nan 4.420 nan 0.000 0.229 235 P C 0.951 178.296 177.300 0.075 0.000 1.160 235 P CA 1.860 64.991 63.100 0.052 0.000 0.777 235 P CB 0.476 32.170 31.700 -0.010 0.000 0.814 236 S N -1.764 113.975 115.700 0.064 0.000 3.359 236 S HA 0.441 4.911 4.470 -0.000 0.000 0.323 236 S C -0.989 173.662 174.600 0.084 0.000 1.143 236 S CA -0.777 57.455 58.200 0.052 0.000 0.989 236 S CB -0.141 63.063 63.200 0.006 0.000 1.375 236 S HN -0.139 nan 8.310 nan 0.000 0.728 237 L N 2.383 123.658 121.223 0.087 0.000 2.410 237 L HA 0.301 4.640 4.340 -0.000 0.000 0.273 237 L C 0.193 177.227 176.870 0.274 0.000 1.152 237 L CA -0.036 54.915 54.840 0.185 0.000 0.855 237 L CB 0.327 42.526 42.059 0.234 0.000 1.129 237 L HN 0.576 nan 8.230 nan 0.000 0.463 238 K N 1.651 122.178 120.400 0.211 0.000 2.319 238 K HA 0.280 4.600 4.320 -0.000 0.000 0.265 238 K C 1.002 177.692 176.600 0.151 0.000 1.000 238 K CA 0.612 57.003 56.287 0.173 0.000 0.943 238 K CB 0.527 33.104 32.500 0.129 0.000 0.950 238 K HN 0.858 nan 8.250 nan 0.000 0.485 239 G N 0.657 109.490 108.800 0.054 0.000 2.175 239 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 239 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 239 G C -0.613 174.094 174.900 -0.323 0.000 0.982 239 G CA -0.128 44.902 45.100 -0.117 0.000 0.641 239 G HN 0.499 nan 8.290 nan 0.000 0.527 240 Y N -0.203 120.117 120.300 0.034 0.000 2.528 240 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 240 Y C 1.504 177.418 175.900 0.024 0.000 1.093 240 Y CA -0.504 57.610 58.100 0.024 0.000 1.134 240 Y CB 1.149 39.630 38.460 0.036 0.000 1.253 240 Y HN 0.055 nan 8.280 nan 0.000 0.478 241 E N 0.302 120.612 120.200 0.183 0.000 2.072 241 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 241 E C 1.846 178.499 176.600 0.088 0.000 0.982 241 E CA 1.172 57.631 56.400 0.098 0.000 0.803 241 E CB 0.028 29.771 29.700 0.071 0.000 0.755 241 E HN 0.494 nan 8.360 nan 0.000 0.453 242 V N 0.998 120.967 119.914 0.092 0.000 2.295 242 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 242 V C 2.274 178.399 176.094 0.051 0.000 1.049 242 V CA 2.163 64.496 62.300 0.055 0.000 1.024 242 V CB -0.585 31.261 31.823 0.039 0.000 0.648 242 V HN 0.334 nan 8.190 nan 0.000 0.447 243 T N -0.677 113.926 114.554 0.081 0.000 2.770 243 T HA -0.137 4.212 4.350 -0.000 0.000 0.263 243 T C 1.669 176.409 174.700 0.068 0.000 1.039 243 T CA 1.492 63.634 62.100 0.070 0.000 1.142 243 T CB -0.344 68.586 68.868 0.104 0.000 0.868 243 T HN 0.456 nan 8.240 nan 0.000 0.435 244 D N 1.103 121.559 120.400 0.093 0.000 2.117 244 D HA -0.027 4.612 4.640 -0.000 0.000 0.197 244 D C 2.034 178.379 176.300 0.076 0.000 0.987 244 D CA 1.106 55.161 54.000 0.093 0.000 0.829 244 D CB -0.284 40.566 40.800 0.084 0.000 0.961 244 D HN 0.373 nan 8.370 nan 0.000 0.460 245 M N -0.592 119.041 119.600 0.056 0.000 2.132 245 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 245 M C 2.277 178.588 176.300 0.019 0.000 1.065 245 M CA 1.049 56.374 55.300 0.042 0.000 1.122 245 M CB -0.115 32.505 32.600 0.033 0.000 1.365 245 M HN -0.030 nan 8.290 nan 0.000 0.411 246 M N -0.470 119.131 119.600 0.001 0.000 2.229 246 M HA -0.208 4.271 4.480 -0.000 0.000 0.264 246 M C 2.098 178.348 176.300 -0.085 0.000 1.063 246 M CA 1.632 56.909 55.300 -0.038 0.000 1.114 246 M CB -0.274 32.300 32.600 -0.044 0.000 1.387 246 M HN 0.310 nan 8.290 nan 0.000 0.420 247 Q N -0.111 119.636 119.800 -0.088 0.000 2.083 247 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 247 Q C 2.003 177.868 176.000 -0.225 0.000 0.969 247 Q CA 1.149 56.801 55.803 -0.252 0.000 0.838 247 Q CB -0.166 28.453 28.738 -0.197 0.000 0.900 247 Q HN 0.434 nan 8.270 nan 0.000 0.436 248 K N 1.079 121.515 120.400 0.060 0.000 2.044 248 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 248 K C 2.057 178.730 176.600 0.123 0.000 1.049 248 K CA 1.390 57.797 56.287 0.199 0.000 0.927 248 K CB -0.213 32.382 32.500 0.158 0.000 0.713 248 K HN 0.163 nan 8.250 nan 0.000 0.443 249 A N 1.212 124.057 122.820 0.041 0.000 1.883 249 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 249 A C 2.167 179.784 177.584 0.055 0.000 1.186 249 A CA 1.691 53.752 52.037 0.039 0.000 0.624 249 A CB -0.702 18.295 19.000 -0.006 0.000 0.822 249 A HN 0.363 nan 8.150 nan 0.000 0.444 250 L N -1.980 119.214 121.223 -0.049 0.000 2.027 250 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 250 L C 2.568 179.499 176.870 0.101 0.000 1.074 250 L CA 1.438 56.253 54.840 -0.041 0.000 0.745 250 L CB -0.634 41.292 42.059 -0.222 0.000 0.898 250 L HN 0.461 nan 8.230 nan 0.000 0.433 251 F N 0.381 120.413 119.950 0.137 0.000 2.126 251 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 251 F C 2.386 178.280 175.800 0.156 0.000 1.096 251 F CA 0.931 59.009 58.000 0.131 0.000 1.255 251 F CB -0.382 38.671 39.000 0.088 0.000 0.997 251 F HN 0.176 nan 8.300 nan 0.000 0.479 252 D N -0.000 120.603 120.400 0.338 0.000 2.144 252 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 252 D C 1.879 178.383 176.300 0.341 0.000 0.984 252 D CA 1.153 55.331 54.000 0.296 0.000 0.834 252 D CB -0.707 40.219 40.800 0.211 0.000 0.955 252 D HN 0.248 nan 8.370 nan 0.000 0.465 253 F N 1.424 121.466 119.950 0.154 0.000 2.084 253 F HA -0.105 4.421 4.527 -0.000 0.000 0.296 253 F C 2.148 178.067 175.800 0.197 0.000 1.111 253 F CA 1.087 59.162 58.000 0.126 0.000 1.224 253 F CB -0.426 38.611 39.000 0.062 0.000 0.991 253 F HN -0.143 nan 8.300 nan 0.000 0.471 254 L N 0.473 121.829 121.223 0.223 0.000 2.043 254 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 254 L C 2.501 179.444 176.870 0.122 0.000 1.075 254 L CA 1.854 56.819 54.840 0.207 0.000 0.752 254 L CB -0.823 41.451 42.059 0.357 0.000 0.891 254 L HN 0.137 nan 8.230 nan 0.000 0.432 255 K N -1.068 119.405 120.400 0.122 0.000 2.113 255 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 255 K C 2.066 178.581 176.600 -0.142 0.000 1.047 255 K CA 1.358 57.656 56.287 0.017 0.000 0.928 255 K CB -0.236 32.278 32.500 0.023 0.000 0.716 255 K HN 0.489 nan 8.250 nan 0.000 0.446 256 H N -0.550 118.428 119.070 -0.153 0.000 2.317 256 H HA -0.000 4.555 4.556 -0.000 0.000 0.304 256 H C 2.309 177.409 175.328 -0.379 0.000 1.067 256 H CA 1.104 57.015 56.048 -0.228 0.000 1.352 256 H CB 0.150 29.794 29.762 -0.196 0.000 1.398 256 H HN -0.008 nan 8.280 nan 0.000 0.510 257 R N 0.828 120.991 120.500 -0.563 0.000 2.152 257 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 257 R C 0.765 176.498 176.300 -0.944 0.000 1.117 257 R CA 1.181 56.757 56.100 -0.873 0.000 0.981 257 R CB -0.477 28.977 30.300 -1.410 0.000 0.870 257 R HN 0.183 nan 8.270 nan 0.000 0.451 258 F N 0.382 120.172 119.950 -0.266 0.000 2.735 258 F HA 0.293 4.820 4.527 -0.000 0.000 0.308 258 F C 0.021 175.690 175.800 -0.219 0.000 1.112 258 F CA -0.718 57.137 58.000 -0.243 0.000 1.235 258 F CB 0.048 38.937 39.000 -0.184 0.000 1.027 258 F HN 0.003 nan 8.300 nan 0.000 0.528 259 E N 0.954 121.082 120.200 -0.121 0.000 2.608 259 E HA 0.182 4.532 4.350 -0.000 0.000 0.259 259 E C 1.389 177.924 176.600 -0.109 0.000 0.951 259 E CA 1.225 57.551 56.400 -0.123 0.000 0.945 259 E CB 0.332 29.927 29.700 -0.176 0.000 0.916 259 E HN 0.588 nan 8.360 nan 0.000 0.477 260 G N 4.659 113.412 108.800 -0.078 0.000 2.241 260 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 260 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 260 G C 0.818 175.686 174.900 -0.054 0.000 0.998 260 G CA 0.421 45.481 45.100 -0.065 0.000 0.621 260 G HN 0.620 nan 8.290 nan 0.000 0.519 261 R N -0.590 119.863 120.500 -0.078 0.000 2.600 261 R HA 0.624 4.963 4.340 -0.000 0.000 0.392 261 R C 0.077 176.387 176.300 0.017 0.000 1.032 261 R CA 0.038 56.081 56.100 -0.095 0.000 1.139 261 R CB 1.054 31.041 30.300 -0.522 0.000 1.400 261 R HN 0.453 nan 8.270 nan 0.000 0.566 262 I N -0.299 120.290 120.570 0.032 0.000 2.686 262 I HA 0.379 4.548 4.170 -0.000 0.000 0.295 262 I C -1.359 174.781 176.117 0.040 0.000 1.114 262 I CA -0.713 60.617 61.300 0.050 0.000 1.038 262 I CB 2.373 40.413 38.000 0.067 0.000 1.238 262 I HN -0.084 nan 8.210 nan 0.000 0.420 263 S N 7.631 123.356 115.700 0.042 0.000 2.659 263 S HA 0.632 5.102 4.470 -0.000 0.000 0.312 263 S C -0.934 173.670 174.600 0.007 0.000 1.114 263 S CA -0.595 57.618 58.200 0.022 0.000 1.063 263 S CB 0.629 63.846 63.200 0.029 0.000 0.996 263 S HN 0.436 nan 8.310 nan 0.000 0.478 264 I N 3.953 124.511 120.570 -0.019 0.000 2.354 264 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 264 I C 0.174 176.229 176.117 -0.103 0.000 0.989 264 I CA -0.437 60.820 61.300 -0.072 0.000 1.188 264 I CB 1.993 39.939 38.000 -0.090 0.000 1.342 264 I HN 0.511 nan 8.210 nan 0.000 0.457 265 T N 5.987 120.468 114.554 -0.121 0.000 2.912 265 T HA 0.391 4.741 4.350 -0.000 0.000 0.299 265 T C -0.580 174.043 174.700 -0.128 0.000 1.052 265 T CA -0.678 61.362 62.100 -0.100 0.000 0.996 265 T CB 1.596 70.437 68.868 -0.045 0.000 1.070 265 T HN 0.611 nan 8.240 nan 0.000 0.465 266 R N 2.883 123.319 120.500 -0.107 0.000 2.389 266 R HA 0.581 4.921 4.340 -0.000 0.000 0.295 266 R C -1.143 175.131 176.300 -0.044 0.000 1.075 266 R CA -0.290 55.756 56.100 -0.090 0.000 1.005 266 R CB 0.469 30.727 30.300 -0.069 0.000 0.987 266 R HN 0.444 nan 8.270 nan 0.000 0.452 267 V N 5.166 125.063 119.914 -0.027 0.000 2.325 267 V HA 0.111 4.231 4.120 -0.000 0.000 0.280 267 V C 1.002 177.101 176.094 0.009 0.000 1.016 267 V CA -0.447 61.853 62.300 -0.001 0.000 0.818 267 V CB 1.125 32.956 31.823 0.014 0.000 1.019 267 V HN 1.091 nan 8.190 nan 0.000 0.434 268 T N 1.416 115.974 114.554 0.007 0.000 2.937 268 T HA 0.152 4.502 4.350 -0.000 0.000 0.260 268 T C 1.139 175.850 174.700 0.017 0.000 1.051 268 T CA 0.676 62.783 62.100 0.012 0.000 1.141 268 T CB 0.107 68.979 68.868 0.006 0.000 0.879 268 T HN 0.812 nan 8.240 nan 0.000 0.459 269 A N 2.226 125.056 122.820 0.017 0.000 2.561 269 A HA 0.203 4.523 4.320 -0.000 0.000 0.234 269 A C 0.298 177.898 177.584 0.027 0.000 1.055 269 A CA -0.118 51.931 52.037 0.020 0.000 0.756 269 A CB -0.340 18.672 19.000 0.020 0.000 0.986 269 A HN 0.408 nan 8.150 nan 0.000 0.505 270 D N 1.980 122.396 120.400 0.027 0.000 2.470 270 D HA 0.220 4.860 4.640 -0.000 0.000 0.226 270 D C 1.200 177.521 176.300 0.035 0.000 1.196 270 D CA -0.117 53.902 54.000 0.032 0.000 0.979 270 D CB -0.333 40.484 40.800 0.029 0.000 1.059 270 D HN 0.432 nan 8.370 nan 0.000 0.515 271 I N 0.368 120.962 120.570 0.041 0.000 3.176 271 I HA -0.085 4.085 4.170 -0.000 0.000 0.275 271 I C 1.823 177.969 176.117 0.048 0.000 1.298 271 I CA 0.299 61.627 61.300 0.048 0.000 1.445 271 I CB -0.364 37.670 38.000 0.057 0.000 1.075 271 I HN 0.176 nan 8.210 nan 0.000 0.482 272 S N 2.209 117.936 115.700 0.045 0.000 2.419 272 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 272 S C 1.829 176.450 174.600 0.034 0.000 1.019 272 S CA 0.929 59.154 58.200 0.041 0.000 0.982 272 S CB -0.921 62.302 63.200 0.039 0.000 0.789 272 S HN 0.635 nan 8.310 nan 0.000 0.490 273 L N 1.017 122.258 121.223 0.031 0.000 2.622 273 L HA 0.188 4.528 4.340 -0.000 0.000 0.233 273 L C 1.996 178.882 176.870 0.027 0.000 1.156 273 L CA 0.473 55.329 54.840 0.025 0.000 0.866 273 L CB -0.612 41.459 42.059 0.021 0.000 0.980 273 L HN 0.441 nan 8.230 nan 0.000 0.448 274 A N 0.321 123.162 122.820 0.036 0.000 2.648 274 A HA 0.117 4.437 4.320 -0.000 0.000 0.269 274 A C 0.487 178.096 177.584 0.042 0.000 1.392 274 A CA -0.339 51.722 52.037 0.040 0.000 1.019 274 A CB -0.663 18.370 19.000 0.056 0.000 1.009 274 A HN 0.224 nan 8.150 nan 0.000 0.565 275 K N 0.437 120.856 120.400 0.033 0.000 2.484 275 K HA 0.034 4.353 4.320 -0.000 0.000 0.280 275 K C 1.104 177.722 176.600 0.029 0.000 1.013 275 K CA -0.380 55.926 56.287 0.032 0.000 1.029 275 K CB 0.691 33.205 32.500 0.023 0.000 0.902 275 K HN 0.324 nan 8.250 nan 0.000 0.481 276 R N 1.554 122.076 120.500 0.036 0.000 2.133 276 R HA -0.206 4.134 4.340 -0.000 0.000 0.247 276 R C 2.031 178.340 176.300 0.014 0.000 1.151 276 R CA 2.477 58.596 56.100 0.031 0.000 0.971 276 R CB -0.279 30.046 30.300 0.042 0.000 0.866 276 R HN 0.838 nan 8.270 nan 0.000 0.447 277 S N -0.676 115.032 115.700 0.014 0.000 2.414 277 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 277 S C 2.129 176.732 174.600 0.004 0.000 1.022 277 S CA 0.972 59.177 58.200 0.008 0.000 0.958 277 S CB -0.359 62.846 63.200 0.010 0.000 0.797 277 S HN 0.072 nan 8.310 nan 0.000 0.493 278 V N 2.357 122.275 119.914 0.006 0.000 2.358 278 V HA -0.055 4.064 4.120 -0.000 0.000 0.246 278 V C 2.454 178.545 176.094 -0.003 0.000 1.047 278 V CA 1.550 63.853 62.300 0.004 0.000 1.035 278 V CB -0.866 30.962 31.823 0.008 0.000 0.658 278 V HN 0.465 nan 8.190 nan 0.000 0.452 279 L N 0.389 121.609 121.223 -0.006 0.000 2.313 279 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 279 L C 2.082 178.933 176.870 -0.031 0.000 1.119 279 L CA 0.845 55.674 54.840 -0.019 0.000 0.809 279 L CB -0.572 41.473 42.059 -0.023 0.000 0.933 279 L HN 0.413 nan 8.230 nan 0.000 0.449 280 N N -0.073 118.612 118.700 -0.026 0.000 2.463 280 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 280 N C 0.585 176.079 175.510 -0.026 0.000 1.078 280 N CA 0.291 53.323 53.050 -0.031 0.000 0.902 280 N CB -0.329 38.144 38.487 -0.023 0.000 0.970 280 N HN 0.384 nan 8.380 nan 0.000 0.451 281 N N 2.847 121.536 118.700 -0.019 0.000 2.416 281 N HA 0.035 4.774 4.740 -0.000 0.000 0.265 281 N C -1.337 174.158 175.510 -0.026 0.000 1.195 281 N CA -1.126 51.915 53.050 -0.016 0.000 0.943 281 N CB 1.232 39.715 38.487 -0.007 0.000 1.115 281 N HN 0.042 nan 8.380 nan 0.000 0.481 282 P HA -0.052 nan 4.420 nan 0.000 0.231 282 P C 0.312 177.578 177.300 -0.057 0.000 1.168 282 P CA 0.221 63.296 63.100 -0.041 0.000 0.779 282 P CB 0.235 31.912 31.700 -0.039 0.000 0.844 283 S N 0.879 116.546 115.700 -0.054 0.000 2.537 283 S HA 0.081 4.550 4.470 -0.000 0.000 0.286 283 S C 1.433 175.957 174.600 -0.127 0.000 1.299 283 S CA -0.149 57.995 58.200 -0.092 0.000 1.067 283 S CB 0.542 63.725 63.200 -0.028 0.000 0.864 283 S HN 0.183 nan 8.310 nan 0.000 0.494 284 K N 3.845 124.091 120.400 -0.257 0.000 2.459 284 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 284 K C 0.996 177.487 176.600 -0.181 0.000 1.030 284 K CA 0.809 56.962 56.287 -0.223 0.000 1.026 284 K CB -0.802 31.552 32.500 -0.245 0.000 0.809 284 K HN 0.895 nan 8.250 nan 0.000 0.504 285 H N 0.079 119.146 119.070 -0.005 0.000 2.551 285 H HA 0.429 4.985 4.556 -0.001 0.000 0.266 285 H C 2.287 177.613 175.328 -0.003 0.000 0.964 285 H CA 0.589 56.635 56.048 -0.004 0.000 1.180 285 H CB -0.197 29.562 29.762 -0.003 0.000 1.408 285 H HN 0.491 nan 8.280 nan 0.000 0.563 286 A N 1.384 124.252 122.820 0.082 0.000 1.978 286 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 286 A C 2.431 180.038 177.584 0.039 0.000 1.170 286 A CA 1.179 53.245 52.037 0.049 0.000 0.636 286 A CB -0.808 18.204 19.000 0.019 0.000 0.810 286 A HN 0.395 nan 8.150 nan 0.000 0.448 287 I N 0.489 121.080 120.570 0.036 0.000 2.361 287 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 287 I C 2.160 178.296 176.117 0.031 0.000 1.133 287 I CA 1.538 62.854 61.300 0.027 0.000 1.413 287 I CB -0.066 37.946 38.000 0.021 0.000 1.073 287 I HN 0.578 nan 8.210 nan 0.000 0.424 288 I N -1.708 118.889 120.570 0.044 0.000 3.001 288 I HA -0.156 4.013 4.170 -0.000 0.000 0.268 288 I C 1.546 177.676 176.117 0.022 0.000 1.267 288 I CA 1.289 62.609 61.300 0.032 0.000 1.472 288 I CB -0.587 37.433 38.000 0.033 0.000 1.089 288 I HN 0.285 nan 8.210 nan 0.000 0.468 289 E N 1.293 121.508 120.200 0.025 0.000 2.371 289 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 289 E C 0.342 176.950 176.600 0.013 0.000 1.012 289 E CA 0.083 56.493 56.400 0.017 0.000 0.860 289 E CB 0.134 29.845 29.700 0.019 0.000 0.811 289 E HN 0.514 nan 8.360 nan 0.000 0.502 290 R N 1.890 122.399 120.500 0.015 0.000 2.248 290 R HA 0.197 4.537 4.340 -0.000 0.000 0.337 290 R C -0.036 176.270 176.300 0.010 0.000 1.106 290 R CA -0.305 55.802 56.100 0.012 0.000 0.959 290 R CB 0.848 31.155 30.300 0.012 0.000 1.075 290 R HN -0.028 nan 8.270 nan 0.000 0.480 291 S N 2.256 117.962 115.700 0.009 0.000 2.731 291 S HA -0.061 4.409 4.470 -0.000 0.000 0.249 291 S C 0.380 174.985 174.600 0.008 0.000 1.390 291 S CA -0.595 57.610 58.200 0.007 0.000 0.964 291 S CB 0.189 63.393 63.200 0.006 0.000 0.965 291 S HN 0.589 nan 8.310 nan 0.000 0.579 292 N N 2.098 120.802 118.700 0.008 0.000 2.036 292 N HA -0.060 4.680 4.740 -0.000 0.000 0.288 292 N C -0.211 175.304 175.510 0.009 0.000 1.293 292 N CA 0.653 53.708 53.050 0.008 0.000 0.808 292 N CB -0.433 38.059 38.487 0.008 0.000 1.040 292 N HN 0.510 nan 8.380 nan 0.000 0.489 293 T N 1.237 115.797 114.554 0.010 0.000 2.909 293 T HA 0.244 4.594 4.350 -0.000 0.000 0.286 293 T C 1.321 176.028 174.700 0.011 0.000 1.002 293 T CA -0.740 61.366 62.100 0.010 0.000 1.074 293 T CB 2.147 71.021 68.868 0.010 0.000 0.984 293 T HN 0.409 nan 8.240 nan 0.000 0.495 294 R N 1.779 122.286 120.500 0.013 0.000 0.912 294 R HA 0.099 4.439 4.340 -0.000 0.000 0.066 294 R C 1.431 177.739 176.300 0.013 0.000 0.470 294 R CA 0.995 57.103 56.100 0.014 0.000 2.088 294 R CB -0.760 29.550 30.300 0.017 0.000 0.483 294 R HN 0.716 nan 8.270 nan 0.000 0.789 295 S N -0.824 114.884 115.700 0.014 0.000 2.617 295 S HA 0.171 4.641 4.470 -0.000 0.000 0.259 295 S C -0.084 174.523 174.600 0.011 0.000 1.301 295 S CA -0.086 58.121 58.200 0.012 0.000 0.984 295 S CB 0.409 63.617 63.200 0.014 0.000 0.954 295 S HN 0.537 nan 8.310 nan 0.000 0.572 296 S N 0.998 116.703 115.700 0.009 0.000 2.548 296 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 296 S C 1.038 175.642 174.600 0.007 0.000 1.315 296 S CA -0.683 57.521 58.200 0.007 0.000 1.050 296 S CB 0.301 63.503 63.200 0.004 0.000 0.918 296 S HN 0.639 nan 8.310 nan 0.000 0.497 297 L N 4.911 126.137 121.223 0.005 0.000 2.201 297 L HA 0.081 4.420 4.340 -0.000 0.000 0.212 297 L C 2.708 179.577 176.870 -0.001 0.000 1.105 297 L CA 1.996 56.838 54.840 0.004 0.000 0.775 297 L CB -1.177 40.884 42.059 0.003 0.000 0.913 297 L HN 0.937 nan 8.230 nan 0.000 0.440 298 A N -0.751 122.067 122.820 -0.003 0.000 1.883 298 A HA -0.279 4.040 4.320 -0.000 0.000 0.217 298 A C 2.351 179.932 177.584 -0.004 0.000 1.186 298 A CA 1.938 53.971 52.037 -0.007 0.000 0.624 298 A CB -0.567 18.428 19.000 -0.008 0.000 0.822 298 A HN 0.499 nan 8.150 nan 0.000 0.444 299 E N -0.336 119.864 120.200 0.001 0.000 2.106 299 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 299 E C 1.852 178.457 176.600 0.009 0.000 0.984 299 E CA 1.223 57.626 56.400 0.004 0.000 0.806 299 E CB -0.102 29.602 29.700 0.006 0.000 0.750 299 E HN 0.311 nan 8.360 nan 0.000 0.458 300 V N 1.109 121.029 119.914 0.011 0.000 2.261 300 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 300 V C 2.586 178.690 176.094 0.016 0.000 1.047 300 V CA 2.228 64.538 62.300 0.018 0.000 1.015 300 V CB -0.660 31.174 31.823 0.019 0.000 0.642 300 V HN 0.351 nan 8.190 nan 0.000 0.446 301 Q N 0.408 120.210 119.800 0.003 0.000 2.061 301 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 301 Q C 2.397 178.391 176.000 -0.010 0.000 0.984 301 Q CA 2.603 58.400 55.803 -0.011 0.000 0.846 301 Q CB -0.742 27.980 28.738 -0.025 0.000 0.902 301 Q HN 0.553 nan 8.270 nan 0.000 0.421 302 S N -0.678 115.019 115.700 -0.005 0.000 2.374 302 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 302 S C 1.856 176.466 174.600 0.016 0.000 1.037 302 S CA 1.719 59.919 58.200 -0.001 0.000 1.024 302 S CB -0.431 62.769 63.200 0.001 0.000 0.861 302 S HN 0.550 nan 8.310 nan 0.000 0.456 303 E N 0.472 120.687 120.200 0.025 0.000 2.107 303 E HA 0.023 4.372 4.350 -0.000 0.000 0.191 303 E C 1.908 178.551 176.600 0.072 0.000 0.982 303 E CA 0.881 57.305 56.400 0.041 0.000 0.809 303 E CB -0.242 29.480 29.700 0.035 0.000 0.756 303 E HN 0.467 nan 8.360 nan 0.000 0.459 304 I N 1.182 121.799 120.570 0.078 0.000 2.226 304 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 304 I C 1.810 178.039 176.117 0.188 0.000 1.100 304 I CA 1.485 62.872 61.300 0.145 0.000 1.374 304 I CB -1.033 37.027 38.000 0.100 0.000 1.057 304 I HN 0.243 nan 8.210 nan 0.000 0.413 305 E N -0.046 120.189 120.200 0.059 0.000 2.274 305 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 305 E C 2.277 178.943 176.600 0.110 0.000 0.996 305 E CA 0.330 56.752 56.400 0.037 0.000 0.840 305 E CB -0.053 29.625 29.700 -0.037 0.000 0.772 305 E HN 0.350 nan 8.360 nan 0.000 0.491 306 R N 0.633 121.189 120.500 0.092 0.000 2.075 306 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 306 R C 2.048 178.412 176.300 0.107 0.000 1.126 306 R CA 1.003 57.151 56.100 0.079 0.000 0.963 306 R CB 0.021 30.352 30.300 0.052 0.000 0.858 306 R HN 0.110 nan 8.270 nan 0.000 0.435 307 I N 0.250 120.904 120.570 0.139 0.000 2.179 307 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 307 I C 2.092 178.292 176.117 0.139 0.000 1.088 307 I CA 1.287 62.661 61.300 0.122 0.000 1.357 307 I CB -1.371 36.699 38.000 0.117 0.000 1.051 307 I HN 0.059 nan 8.210 nan 0.000 0.409 308 F N 1.457 121.426 119.950 0.031 0.000 2.126 308 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 308 F C 2.662 178.476 175.800 0.024 0.000 1.096 308 F CA 1.916 59.937 58.000 0.034 0.000 1.255 308 F CB -0.618 38.401 39.000 0.030 0.000 0.997 308 F HN 0.136 nan 8.300 nan 0.000 0.479 309 E N 0.494 120.817 120.200 0.206 0.000 2.106 309 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 309 E C 2.108 178.750 176.600 0.071 0.000 0.984 309 E CA 1.107 57.575 56.400 0.113 0.000 0.806 309 E CB -0.524 29.226 29.700 0.084 0.000 0.750 309 E HN 0.419 nan 8.360 nan 0.000 0.458 310 L N -0.352 120.909 121.223 0.064 0.000 2.201 310 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 310 L C 1.951 178.845 176.870 0.039 0.000 1.105 310 L CA 1.063 55.930 54.840 0.045 0.000 0.775 310 L CB -0.260 41.822 42.059 0.039 0.000 0.913 310 L HN 0.229 nan 8.230 nan 0.000 0.440 311 A N -0.995 121.842 122.820 0.028 0.000 2.308 311 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 311 A C 2.203 179.781 177.584 -0.009 0.000 1.216 311 A CA -0.055 51.988 52.037 0.011 0.000 0.864 311 A CB -0.295 18.688 19.000 -0.027 0.000 0.902 311 A HN 0.265 nan 8.150 nan 0.000 0.499 312 R N 0.604 121.108 120.500 0.006 0.000 2.148 312 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 312 R C 1.387 177.658 176.300 -0.048 0.000 1.103 312 R CA 1.856 57.947 56.100 -0.015 0.000 0.983 312 R CB -0.230 30.081 30.300 0.018 0.000 0.874 312 R HN 0.514 nan 8.270 nan 0.000 0.451 313 T N -1.776 112.768 114.554 -0.016 0.000 3.188 313 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 313 T C 0.921 175.621 174.700 0.000 0.000 1.077 313 T CA -0.028 62.066 62.100 -0.011 0.000 0.967 313 T CB -0.064 68.820 68.868 0.026 0.000 1.006 313 T HN 0.343 nan 8.240 nan 0.000 0.552 314 L N -1.278 119.920 121.223 -0.041 0.000 4.496 314 L HA -0.185 4.155 4.340 -0.000 0.000 0.419 314 L C 0.016 176.982 176.870 0.160 0.000 1.139 314 L CA 0.168 54.966 54.840 -0.071 0.000 0.975 314 L CB -2.093 39.783 42.059 -0.306 0.000 2.099 314 L HN 0.450 nan 8.230 nan 0.000 0.818 315 Q N 0.822 120.750 119.800 0.213 0.000 2.394 315 Q HA 0.416 4.756 4.340 -0.000 0.000 0.248 315 Q C 0.369 176.546 176.000 0.295 0.000 0.992 315 Q CA -0.246 55.755 55.803 0.330 0.000 0.888 315 Q CB 1.236 30.092 28.738 0.196 0.000 1.257 315 Q HN 0.317 nan 8.270 nan 0.000 0.462 316 L N 1.141 122.563 121.223 0.333 0.000 2.453 316 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 316 L C -0.125 176.816 176.870 0.119 0.000 1.182 316 L CA -0.200 54.769 54.840 0.214 0.000 0.858 316 L CB 0.397 42.508 42.059 0.087 0.000 1.120 316 L HN 0.218 nan 8.230 nan 0.000 0.474 317 V N 4.229 124.200 119.914 0.095 0.000 2.540 317 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 317 V C -0.219 175.902 176.094 0.044 0.000 1.035 317 V CA -0.599 61.734 62.300 0.055 0.000 0.873 317 V CB 2.115 33.961 31.823 0.039 0.000 0.992 317 V HN 0.416 nan 8.190 nan 0.000 0.428 318 V N 6.035 125.973 119.914 0.039 0.000 2.531 318 V HA 0.505 4.624 4.120 -0.000 0.000 0.301 318 V C -0.399 175.701 176.094 0.011 0.000 1.034 318 V CA -0.537 61.802 62.300 0.065 0.000 0.865 318 V CB 1.921 33.821 31.823 0.127 0.000 0.995 318 V HN 0.632 nan 8.190 nan 0.000 0.424 319 L N 3.396 124.642 121.223 0.039 0.000 2.295 319 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 319 L C -0.409 176.455 176.870 -0.010 0.000 1.035 319 L CA -0.441 54.399 54.840 -0.001 0.000 0.806 319 L CB 1.681 43.761 42.059 0.035 0.000 1.214 319 L HN 0.602 nan 8.230 nan 0.000 0.426 320 D N 3.279 123.587 120.400 -0.155 0.000 2.499 320 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 320 D C -0.303 175.994 176.300 -0.005 0.000 1.124 320 D CA -0.201 53.710 54.000 -0.148 0.000 0.938 320 D CB 1.100 41.626 40.800 -0.457 0.000 1.014 320 D HN 0.521 nan 8.370 nan 0.000 0.517 321 A N 3.620 126.485 122.820 0.075 0.000 2.341 321 A HA 0.266 4.586 4.320 -0.000 0.000 0.326 321 A C 0.992 178.625 177.584 0.081 0.000 1.402 321 A CA -0.645 51.431 52.037 0.066 0.000 0.957 321 A CB 0.437 19.481 19.000 0.073 0.000 1.151 321 A HN 0.403 nan 8.150 nan 0.000 0.533 322 D N 1.777 122.214 120.400 0.062 0.000 2.158 322 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 322 D C 2.068 178.409 176.300 0.068 0.000 0.995 322 D CA 2.424 56.462 54.000 0.063 0.000 0.846 322 D CB -0.189 40.635 40.800 0.041 0.000 0.941 322 D HN 0.676 nan 8.370 nan 0.000 0.456 323 T N -1.874 112.717 114.554 0.062 0.000 3.100 323 T HA 0.085 4.434 4.350 -0.000 0.000 0.253 323 T C 0.778 175.523 174.700 0.074 0.000 1.118 323 T CA -0.220 61.918 62.100 0.063 0.000 1.058 323 T CB -0.048 68.850 68.868 0.050 0.000 0.953 323 T HN -0.134 nan 8.240 nan 0.000 0.515 324 I N 3.282 123.901 120.570 0.082 0.000 2.291 324 I HA 0.369 4.538 4.170 -0.000 0.000 0.290 324 I C 0.590 176.769 176.117 0.103 0.000 1.050 324 I CA -0.719 60.635 61.300 0.090 0.000 1.245 324 I CB 0.799 38.849 38.000 0.084 0.000 1.405 324 I HN 0.053 nan 8.210 nan 0.000 0.478 325 N N 3.612 122.381 118.700 0.114 0.000 2.205 325 N HA 0.067 4.806 4.740 -0.000 0.000 0.201 325 N C -0.206 175.387 175.510 0.138 0.000 1.128 325 N CA 0.045 53.168 53.050 0.122 0.000 0.867 325 N CB 0.314 38.877 38.487 0.125 0.000 0.996 325 N HN 0.624 nan 8.380 nan 0.000 0.503 326 H N -0.802 118.288 119.070 0.032 0.000 3.029 326 H HA 0.242 4.798 4.556 -0.000 0.000 0.358 326 H C -2.098 173.213 175.328 -0.030 0.000 1.129 326 H CA -1.094 54.954 56.048 -0.000 0.000 1.230 326 H CB 2.468 32.220 29.762 -0.016 0.000 1.827 326 H HN -0.233 nan 8.280 nan 0.000 0.530 327 P HA -0.133 nan 4.420 nan 0.000 0.216 327 P C 1.010 178.322 177.300 0.021 0.000 1.150 327 P CA 1.860 64.876 63.100 -0.140 0.000 0.837 327 P CB 0.052 31.462 31.700 -0.482 0.000 0.786 328 A N -0.257 122.703 122.820 0.233 0.000 2.131 328 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 328 A C 2.028 179.653 177.584 0.068 0.000 1.158 328 A CA 1.331 53.444 52.037 0.127 0.000 0.665 328 A CB -1.125 17.927 19.000 0.086 0.000 0.795 328 A HN 0.292 nan 8.150 nan 0.000 0.460 329 Q N -1.015 118.838 119.800 0.089 0.000 2.435 329 Q HA 0.190 4.529 4.340 -0.000 0.000 0.207 329 Q C 1.215 177.244 176.000 0.048 0.000 0.956 329 Q CA 0.578 56.413 55.803 0.055 0.000 0.917 329 Q CB 0.032 28.809 28.738 0.066 0.000 0.997 329 Q HN 0.655 nan 8.270 nan 0.000 0.497 330 L N -0.445 120.806 121.223 0.047 0.000 2.817 330 L HA 0.094 4.434 4.340 -0.000 0.000 0.248 330 L C 2.096 178.993 176.870 0.044 0.000 1.133 330 L CA 0.222 55.090 54.840 0.047 0.000 0.935 330 L CB 0.222 42.309 42.059 0.047 0.000 1.266 330 L HN 0.170 nan 8.230 nan 0.000 0.535 331 S N -0.105 115.615 115.700 0.032 0.000 2.399 331 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 331 S C 1.759 176.382 174.600 0.039 0.000 1.022 331 S CA 0.843 59.061 58.200 0.029 0.000 0.983 331 S CB -0.127 63.080 63.200 0.012 0.000 0.803 331 S HN 0.233 nan 8.310 nan 0.000 0.480 332 K N 2.229 122.651 120.400 0.036 0.000 2.487 332 K HA 0.111 4.431 4.320 -0.000 0.000 0.192 332 K C 1.116 177.747 176.600 0.051 0.000 1.027 332 K CA 0.637 56.947 56.287 0.037 0.000 1.054 332 K CB -0.268 32.249 32.500 0.028 0.000 0.824 332 K HN 0.783 nan 8.250 nan 0.000 0.510 333 T N -1.868 112.724 114.554 0.063 0.000 2.824 333 T HA 0.120 4.469 4.350 -0.000 0.000 0.277 333 T C 1.261 176.029 174.700 0.113 0.000 0.975 333 T CA -0.408 61.743 62.100 0.084 0.000 0.966 333 T CB 1.433 70.354 68.868 0.089 0.000 1.054 333 T HN 0.036 nan 8.240 nan 0.000 0.533 334 S N -0.092 115.703 115.700 0.158 0.000 2.575 334 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 334 S C 1.757 176.514 174.600 0.261 0.000 0.966 334 S CA -0.336 58.000 58.200 0.227 0.000 0.911 334 S CB -0.750 62.612 63.200 0.271 0.000 0.780 334 S HN 0.631 nan 8.310 nan 0.000 0.514 335 L N 0.977 122.311 121.223 0.185 0.000 2.217 335 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 335 L C 1.699 178.608 176.870 0.065 0.000 1.107 335 L CA 0.459 55.355 54.840 0.094 0.000 0.783 335 L CB -0.945 41.164 42.059 0.084 0.000 0.919 335 L HN 0.483 nan 8.230 nan 0.000 0.442 336 A N -0.101 122.793 122.820 0.123 0.000 2.415 336 A HA -0.150 4.169 4.320 -0.000 0.000 0.292 336 A C -1.991 175.638 177.584 0.075 0.000 1.452 336 A CA -0.050 52.092 52.037 0.174 0.000 0.750 336 A CB -1.981 17.248 19.000 0.382 0.000 1.099 336 A HN 0.258 nan 8.150 nan 0.000 0.391 337 P HA 0.359 nan 4.420 nan 0.000 0.272 337 P C 0.065 177.340 177.300 -0.042 0.000 1.223 337 P CA -0.098 62.996 63.100 -0.011 0.000 0.784 337 P CB 0.691 32.399 31.700 0.013 0.000 0.923 338 I N 1.781 122.297 120.570 -0.091 0.000 2.379 338 I HA 0.087 4.256 4.170 -0.000 0.000 0.290 338 I C 0.206 176.291 176.117 -0.054 0.000 1.063 338 I CA -0.446 60.793 61.300 -0.100 0.000 1.351 338 I CB 0.731 38.636 38.000 -0.158 0.000 1.410 338 I HN -0.001 nan 8.210 nan 0.000 0.505 339 V N 8.044 127.944 119.914 -0.023 0.000 2.350 339 V HA 0.244 4.363 4.120 -0.000 0.000 0.276 339 V C 0.119 176.247 176.094 0.057 0.000 1.028 339 V CA -0.622 61.703 62.300 0.041 0.000 0.860 339 V CB 1.543 33.408 31.823 0.070 0.000 0.990 339 V HN 0.353 nan 8.190 nan 0.000 0.453 340 V N 5.881 125.802 119.914 0.012 0.000 2.350 340 V HA 0.277 4.397 4.120 -0.000 0.000 0.276 340 V C -0.550 175.545 176.094 0.002 0.000 1.028 340 V CA -0.702 61.558 62.300 -0.067 0.000 0.860 340 V CB 1.235 32.983 31.823 -0.126 0.000 0.990 340 V HN 0.736 nan 8.190 nan 0.000 0.453 341 Y N 5.968 126.103 120.300 -0.274 0.000 2.477 341 Y HA 0.436 4.986 4.550 -0.000 0.000 0.349 341 Y C 0.041 175.734 175.900 -0.345 0.000 0.977 341 Y CA -1.347 56.487 58.100 -0.443 0.000 1.214 341 Y CB 1.194 38.986 38.460 -1.113 0.000 1.124 341 Y HN 0.393 nan 8.280 nan 0.000 0.521 342 V N 7.949 127.798 119.914 -0.109 0.000 2.352 342 V HA 0.131 4.251 4.120 -0.000 0.000 0.253 342 V C 0.181 176.043 176.094 -0.386 0.000 1.083 342 V CA -0.392 61.760 62.300 -0.246 0.000 0.993 342 V CB -0.160 31.581 31.823 -0.137 0.000 1.111 342 V HN 0.603 nan 8.190 nan 0.000 0.490 343 K N 5.598 125.576 120.400 -0.702 0.000 2.263 343 K HA 0.526 4.845 4.320 -0.000 0.000 0.272 343 K C -0.610 175.782 176.600 -0.348 0.000 1.033 343 K CA -0.627 55.206 56.287 -0.757 0.000 0.884 343 K CB 0.918 32.709 32.500 -1.182 0.000 1.107 343 K HN 0.581 nan 8.250 nan 0.000 0.460 344 I N 4.060 124.510 120.570 -0.201 0.000 2.322 344 I HA 0.002 4.172 4.170 -0.000 0.000 0.292 344 I C 1.093 177.150 176.117 -0.100 0.000 1.060 344 I CA -0.105 61.121 61.300 -0.123 0.000 1.309 344 I CB 1.576 39.533 38.000 -0.073 0.000 1.415 344 I HN 0.776 nan 8.210 nan 0.000 0.492 345 S N 3.029 118.671 115.700 -0.097 0.000 2.383 345 S HA -0.106 4.363 4.470 -0.000 0.000 0.227 345 S C 1.025 175.602 174.600 -0.038 0.000 1.026 345 S CA 0.877 59.035 58.200 -0.069 0.000 0.981 345 S CB 0.055 63.214 63.200 -0.067 0.000 0.818 345 S HN 0.696 nan 8.310 nan 0.000 0.472 346 S N 1.151 116.830 115.700 -0.036 0.000 2.422 346 S HA 0.354 4.824 4.470 -0.000 0.000 0.308 346 S C -2.077 172.511 174.600 -0.019 0.000 1.097 346 S CA -1.924 56.262 58.200 -0.023 0.000 1.099 346 S CB 1.145 64.331 63.200 -0.023 0.000 0.976 346 S HN -0.028 nan 8.310 nan 0.000 0.471 347 P HA -0.095 nan 4.420 nan 0.000 0.218 347 P C 1.233 178.527 177.300 -0.011 0.000 1.148 347 P CA 0.811 63.906 63.100 -0.009 0.000 0.822 347 P CB 0.182 31.880 31.700 -0.003 0.000 0.784 348 K N 0.090 120.484 120.400 -0.011 0.000 2.097 348 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 348 K C 1.731 178.323 176.600 -0.013 0.000 1.049 348 K CA 1.359 57.640 56.287 -0.011 0.000 0.933 348 K CB -1.136 31.358 32.500 -0.010 0.000 0.717 348 K HN -0.106 nan 8.250 nan 0.000 0.442 349 V N 1.184 121.088 119.914 -0.017 0.000 2.343 349 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 349 V C 2.318 178.401 176.094 -0.019 0.000 1.051 349 V CA 1.796 64.084 62.300 -0.020 0.000 1.036 349 V CB -0.466 31.342 31.823 -0.026 0.000 0.654 349 V HN 0.395 nan 8.190 nan 0.000 0.451 350 L N -0.105 121.106 121.223 -0.019 0.000 2.027 350 L HA -0.236 4.103 4.340 -0.000 0.000 0.206 350 L C 2.726 179.587 176.870 -0.015 0.000 1.074 350 L CA 2.315 57.144 54.840 -0.018 0.000 0.745 350 L CB -0.450 41.599 42.059 -0.017 0.000 0.898 350 L HN 0.494 nan 8.230 nan 0.000 0.433 351 Q N 0.084 119.875 119.800 -0.014 0.000 2.062 351 Q HA -0.345 3.994 4.340 -0.000 0.000 0.209 351 Q C 2.217 178.212 176.000 -0.007 0.000 0.996 351 Q CA 2.544 58.340 55.803 -0.012 0.000 0.859 351 Q CB -0.209 28.522 28.738 -0.010 0.000 0.920 351 Q HN 0.289 nan 8.270 nan 0.000 0.415 352 R N 0.151 120.647 120.500 -0.008 0.000 2.081 352 R HA -0.063 4.276 4.340 -0.000 0.000 0.235 352 R C 2.307 178.605 176.300 -0.003 0.000 1.131 352 R CA 1.491 57.588 56.100 -0.005 0.000 0.960 352 R CB -0.435 29.860 30.300 -0.007 0.000 0.856 352 R HN 0.432 nan 8.270 nan 0.000 0.436 353 L N -0.225 120.995 121.223 -0.006 0.000 2.042 353 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 353 L C 2.341 179.214 176.870 0.005 0.000 1.076 353 L CA 1.451 56.289 54.840 -0.003 0.000 0.749 353 L CB -0.429 41.626 42.059 -0.008 0.000 0.893 353 L HN 0.234 nan 8.230 nan 0.000 0.432 354 I N -0.373 120.200 120.570 0.004 0.000 2.252 354 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 354 I C 2.511 178.639 176.117 0.018 0.000 1.102 354 I CA 1.301 62.608 61.300 0.012 0.000 1.385 354 I CB -0.201 37.798 38.000 -0.002 0.000 1.064 354 I HN 0.163 nan 8.210 nan 0.000 0.414 355 K N 0.547 120.953 120.400 0.011 0.000 2.147 355 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 355 K C 2.165 178.773 176.600 0.013 0.000 1.049 355 K CA 1.719 58.014 56.287 0.013 0.000 0.936 355 K CB -0.268 32.237 32.500 0.008 0.000 0.722 355 K HN 0.380 nan 8.250 nan 0.000 0.446 356 S N 0.808 116.514 115.700 0.010 0.000 2.493 356 S HA -0.099 4.371 4.470 -0.000 0.000 0.243 356 S C 1.540 176.147 174.600 0.013 0.000 0.991 356 S CA 0.738 58.944 58.200 0.009 0.000 0.957 356 S CB -0.072 63.131 63.200 0.005 0.000 0.756 356 S HN 0.195 nan 8.310 nan 0.000 0.521 357 R N 1.279 121.790 120.500 0.019 0.000 2.359 357 R HA 0.367 4.706 4.340 -0.000 0.000 0.231 357 R C 1.188 177.503 176.300 0.025 0.000 0.913 357 R CA 0.564 56.679 56.100 0.024 0.000 1.075 357 R CB 0.021 30.343 30.300 0.036 0.000 1.087 357 R HN 0.585 nan 8.270 nan 0.000 0.515 358 G N -0.141 108.672 108.800 0.022 0.000 2.498 358 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.651 358 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.651 358 G C 0.449 175.365 174.900 0.025 0.000 1.284 358 G CA -0.146 44.966 45.100 0.020 0.000 0.950 358 G HN 0.158 nan 8.290 nan 0.000 0.511 359 K N -0.565 119.849 120.400 0.023 0.000 2.116 359 K HA 0.391 4.711 4.320 -0.000 0.000 0.203 359 K C 2.960 179.581 176.600 0.035 0.000 1.052 359 K CA 2.478 58.782 56.287 0.028 0.000 0.952 359 K CB -0.889 31.625 32.500 0.023 0.000 0.729 359 K HN 1.874 nan 8.250 nan 0.000 0.446 360 S N 0.622 116.337 115.700 0.026 0.000 2.363 360 S HA -0.284 4.186 4.470 -0.000 0.000 0.218 360 S C 2.222 176.841 174.600 0.031 0.000 1.035 360 S CA 1.810 60.020 58.200 0.017 0.000 1.043 360 S CB -0.308 62.891 63.200 -0.002 0.000 0.986 360 S HN 0.596 nan 8.310 nan 0.000 0.423 361 Q N 0.893 120.721 119.800 0.047 0.000 2.133 361 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 361 Q C 2.508 178.568 176.000 0.101 0.000 0.991 361 Q CA 1.806 57.669 55.803 0.100 0.000 0.867 361 Q CB -1.098 27.696 28.738 0.093 0.000 0.911 361 Q HN 0.740 nan 8.270 nan 0.000 0.417 362 A N 1.075 123.937 122.820 0.070 0.000 2.067 362 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 362 A C 2.369 180.004 177.584 0.084 0.000 1.158 362 A CA 2.140 54.213 52.037 0.059 0.000 0.661 362 A CB -0.577 18.447 19.000 0.040 0.000 0.801 362 A HN 0.431 nan 8.150 nan 0.000 0.452 363 K N -0.571 119.902 120.400 0.123 0.000 2.209 363 K HA -0.129 4.190 4.320 -0.000 0.000 0.204 363 K C 1.243 178.011 176.600 0.280 0.000 1.048 363 K CA 1.517 57.912 56.287 0.180 0.000 0.940 363 K CB -0.991 31.631 32.500 0.202 0.000 0.729 363 K HN 0.871 nan 8.250 nan 0.000 0.451 364 H N -0.712 118.380 119.070 0.036 0.000 2.524 364 H HA 0.201 4.756 4.556 -0.000 0.000 0.297 364 H C 1.192 176.448 175.328 -0.121 0.000 1.115 364 H CA -0.371 55.669 56.048 -0.014 0.000 1.027 364 H CB 0.491 30.300 29.762 0.079 0.000 1.591 364 H HN 0.229 nan 8.280 nan 0.000 0.543 365 L N 1.293 122.531 121.223 0.024 0.000 2.042 365 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 365 L C 1.804 178.635 176.870 -0.064 0.000 1.076 365 L CA 1.676 56.498 54.840 -0.030 0.000 0.749 365 L CB -0.282 41.773 42.059 -0.008 0.000 0.893 365 L HN 0.385 nan 8.230 nan 0.000 0.432 366 N N -0.073 118.591 118.700 -0.061 0.000 2.084 366 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 366 N C 1.891 177.349 175.510 -0.087 0.000 1.030 366 N CA 2.091 55.101 53.050 -0.067 0.000 0.849 366 N CB -0.999 37.449 38.487 -0.065 0.000 1.012 366 N HN 0.520 nan 8.380 nan 0.000 0.423 367 V N -0.509 119.331 119.914 -0.124 0.000 2.358 367 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 367 V C 2.314 178.327 176.094 -0.133 0.000 1.047 367 V CA 1.378 63.610 62.300 -0.114 0.000 1.035 367 V CB -1.104 30.658 31.823 -0.102 0.000 0.658 367 V HN 0.096 nan 8.190 nan 0.000 0.452 368 Q N -0.553 119.111 119.800 -0.225 0.000 2.096 368 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 368 Q C 2.318 178.256 176.000 -0.103 0.000 0.982 368 Q CA 2.020 57.683 55.803 -0.233 0.000 0.850 368 Q CB -0.240 28.312 28.738 -0.310 0.000 0.901 368 Q HN 0.548 nan 8.270 nan 0.000 0.422 369 M N -0.554 119.000 119.600 -0.076 0.000 2.419 369 M HA -0.073 4.406 4.480 -0.000 0.000 0.264 369 M C 2.095 178.384 176.300 -0.019 0.000 1.082 369 M CA 0.776 56.054 55.300 -0.037 0.000 1.119 369 M CB -0.327 32.254 32.600 -0.031 0.000 1.398 369 M HN 0.090 nan 8.290 nan 0.000 0.453 370 V N 0.555 120.453 119.914 -0.027 0.000 2.283 370 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 370 V C 2.681 178.781 176.094 0.011 0.000 1.039 370 V CA 1.792 64.086 62.300 -0.009 0.000 1.016 370 V CB -1.062 30.750 31.823 -0.018 0.000 0.650 370 V HN 0.450 nan 8.190 nan 0.000 0.449 371 A N -0.015 122.811 122.820 0.010 0.000 1.908 371 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 371 A C 2.396 180.013 177.584 0.055 0.000 1.181 371 A CA 2.371 54.432 52.037 0.041 0.000 0.627 371 A CB -0.832 18.192 19.000 0.040 0.000 0.818 371 A HN 0.593 nan 8.150 nan 0.000 0.445 372 A N -0.275 122.568 122.820 0.038 0.000 1.877 372 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 372 A C 1.866 179.492 177.584 0.070 0.000 1.186 372 A CA 2.150 54.222 52.037 0.058 0.000 0.620 372 A CB -0.799 18.222 19.000 0.035 0.000 0.822 372 A HN 0.545 nan 8.150 nan 0.000 0.443 373 D N -1.062 119.368 120.400 0.050 0.000 2.178 373 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 373 D C 2.147 178.488 176.300 0.068 0.000 0.980 373 D CA 1.457 55.489 54.000 0.053 0.000 0.842 373 D CB 0.083 40.903 40.800 0.033 0.000 0.948 373 D HN 0.219 nan 8.370 nan 0.000 0.472 374 K N -0.474 119.970 120.400 0.074 0.000 2.032 374 K HA -0.056 4.263 4.320 -0.000 0.000 0.209 374 K C 2.252 178.943 176.600 0.152 0.000 1.048 374 K CA 0.848 57.200 56.287 0.109 0.000 0.927 374 K CB -0.772 31.800 32.500 0.121 0.000 0.712 374 K HN 0.334 nan 8.250 nan 0.000 0.441 375 L N -0.175 121.104 121.223 0.094 0.000 2.056 375 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 375 L C 2.677 179.545 176.870 -0.003 0.000 1.078 375 L CA 1.408 56.217 54.840 -0.052 0.000 0.749 375 L CB -0.576 41.355 42.059 -0.213 0.000 0.901 375 L HN 0.324 nan 8.230 nan 0.000 0.433 376 A N 0.003 122.883 122.820 0.100 0.000 2.019 376 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 376 A C 2.154 179.813 177.584 0.124 0.000 1.164 376 A CA 1.641 53.766 52.037 0.147 0.000 0.644 376 A CB -0.407 18.664 19.000 0.119 0.000 0.805 376 A HN 0.660 nan 8.150 nan 0.000 0.449 377 Q N -1.493 118.371 119.800 0.106 0.000 2.392 377 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 377 Q C 0.692 176.756 176.000 0.107 0.000 0.917 377 Q CA 0.244 56.105 55.803 0.096 0.000 0.939 377 Q CB -0.854 27.928 28.738 0.072 0.000 1.063 377 Q HN 0.431 nan 8.270 nan 0.000 0.516 378 C N 4.617 123.994 119.300 0.128 0.000 2.590 378 C HA 0.178 4.638 4.460 -0.000 0.000 0.411 378 C C -1.725 173.325 174.990 0.099 0.000 1.420 378 C CA -1.534 57.537 59.018 0.089 0.000 1.643 378 C CB -0.072 27.635 27.740 -0.055 0.000 2.528 378 C HN 0.412 nan 8.230 nan 0.000 0.606 379 P HA 0.094 nan 4.420 nan 0.000 0.265 379 P C -2.098 175.254 177.300 0.086 0.000 1.187 379 P CA -0.719 62.411 63.100 0.050 0.000 0.766 379 P CB 0.002 31.707 31.700 0.008 0.000 0.820 380 P HA -0.140 nan 4.420 nan 0.000 0.218 380 P C 1.133 178.543 177.300 0.184 0.000 1.148 380 P CA 1.366 64.621 63.100 0.258 0.000 0.822 380 P CB 0.005 31.811 31.700 0.177 0.000 0.784 381 E N -0.661 119.582 120.200 0.072 0.000 2.333 381 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 381 E C 1.635 178.202 176.600 -0.056 0.000 1.007 381 E CA 0.642 57.059 56.400 0.030 0.000 0.845 381 E CB -0.850 28.863 29.700 0.022 0.000 0.766 381 E HN 0.286 nan 8.360 nan 0.000 0.507 382 L N -0.348 120.742 121.223 -0.222 0.000 2.554 382 L HA 0.117 4.457 4.340 -0.000 0.000 0.226 382 L C -0.002 176.523 176.870 -0.575 0.000 1.137 382 L CA -0.024 54.555 54.840 -0.434 0.000 0.863 382 L CB -0.002 41.699 42.059 -0.597 0.000 0.985 382 L HN 0.040 nan 8.230 nan 0.000 0.451 383 F N -1.134 118.792 119.950 -0.040 0.000 2.523 383 F HA 0.246 4.773 4.527 -0.000 0.000 0.329 383 F C 1.220 176.996 175.800 -0.040 0.000 1.061 383 F CA -0.788 57.184 58.000 -0.048 0.000 0.967 383 F CB 1.151 40.141 39.000 -0.016 0.000 1.218 383 F HN -0.178 nan 8.300 nan 0.000 0.480 384 D N 0.179 120.642 120.400 0.105 0.000 2.379 384 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 384 D C -0.315 175.870 176.300 -0.190 0.000 1.006 384 D CA 1.153 55.135 54.000 -0.029 0.000 0.893 384 D CB 1.133 41.877 40.800 -0.093 0.000 1.019 384 D HN 0.071 nan 8.370 nan 0.000 0.503 385 V N 1.595 121.364 119.914 -0.242 0.000 2.888 385 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 385 V C -0.600 175.353 176.094 -0.234 0.000 1.114 385 V CA -0.750 61.337 62.300 -0.355 0.000 0.940 385 V CB 2.958 34.380 31.823 -0.668 0.000 1.021 385 V HN -0.075 nan 8.190 nan 0.000 0.426 386 I N 4.560 124.995 120.570 -0.225 0.000 2.410 386 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 386 I C -0.791 175.148 176.117 -0.297 0.000 1.009 386 I CA -0.421 60.712 61.300 -0.278 0.000 1.111 386 I CB 1.755 39.628 38.000 -0.213 0.000 1.262 386 I HN 0.382 nan 8.210 nan 0.000 0.443 387 L N 6.377 127.381 121.223 -0.364 0.000 2.288 387 L HA 0.279 4.619 4.340 -0.000 0.000 0.283 387 L C 0.056 176.761 176.870 -0.275 0.000 1.072 387 L CA -0.349 54.328 54.840 -0.273 0.000 0.862 387 L CB 0.229 42.126 42.059 -0.271 0.000 1.245 387 L HN 0.638 nan 8.230 nan 0.000 0.432 388 D N -0.474 119.809 120.400 -0.194 0.000 2.462 388 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 388 D C 0.207 176.432 176.300 -0.124 0.000 1.173 388 D CA -0.411 53.468 54.000 -0.202 0.000 0.831 388 D CB 0.253 40.935 40.800 -0.197 0.000 1.001 388 D HN 0.269 nan 8.370 nan 0.000 0.499 389 E N 0.306 120.451 120.200 -0.092 0.000 2.373 389 E HA 0.212 4.562 4.350 -0.000 0.000 0.267 389 E C 0.781 177.330 176.600 -0.084 0.000 1.032 389 E CA -0.069 56.288 56.400 -0.071 0.000 0.889 389 E CB 0.680 30.350 29.700 -0.050 0.000 0.984 389 E HN 0.119 nan 8.360 nan 0.000 0.425 390 N N 1.469 120.126 118.700 -0.071 0.000 2.223 390 N HA -0.133 4.606 4.740 -0.000 0.000 0.185 390 N C -0.142 175.328 175.510 -0.067 0.000 1.016 390 N CA 0.587 53.598 53.050 -0.066 0.000 0.863 390 N CB 0.247 38.702 38.487 -0.053 0.000 0.983 390 N HN 0.393 nan 8.380 nan 0.000 0.429 391 Q N 1.031 120.789 119.800 -0.069 0.000 2.307 391 Q HA 0.103 4.442 4.340 -0.000 0.000 0.262 391 Q C 0.693 176.636 176.000 -0.094 0.000 0.961 391 Q CA -0.330 55.429 55.803 -0.072 0.000 0.882 391 Q CB 2.300 30.998 28.738 -0.065 0.000 1.264 391 Q HN 0.116 nan 8.270 nan 0.000 0.446 392 L N 3.562 124.725 121.223 -0.100 0.000 2.021 392 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 392 L C 1.397 178.155 176.870 -0.188 0.000 1.074 392 L CA 2.251 57.012 54.840 -0.132 0.000 0.760 392 L CB -0.131 41.862 42.059 -0.110 0.000 0.889 392 L HN 0.594 nan 8.230 nan 0.000 0.433 393 E N -0.157 119.947 120.200 -0.160 0.000 2.085 393 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 393 E C 1.903 178.395 176.600 -0.180 0.000 0.994 393 E CA 1.700 57.990 56.400 -0.183 0.000 0.801 393 E CB -0.435 29.200 29.700 -0.109 0.000 0.743 393 E HN 0.604 nan 8.360 nan 0.000 0.453 394 D N -0.157 120.170 120.400 -0.122 0.000 2.149 394 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 394 D C 1.805 178.063 176.300 -0.070 0.000 0.972 394 D CA 1.404 55.354 54.000 -0.085 0.000 0.835 394 D CB -0.277 40.485 40.800 -0.063 0.000 0.966 394 D HN 0.222 nan 8.370 nan 0.000 0.476 395 A N -0.049 122.711 122.820 -0.101 0.000 1.902 395 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 395 A C 2.346 179.846 177.584 -0.140 0.000 1.181 395 A CA 1.140 53.120 52.037 -0.095 0.000 0.623 395 A CB -0.977 17.939 19.000 -0.140 0.000 0.818 395 A HN 0.360 nan 8.150 nan 0.000 0.443 396 C N -1.175 117.940 119.300 -0.308 0.000 2.429 396 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 396 C C 2.741 177.524 174.990 -0.344 0.000 1.262 396 C CA 1.352 59.999 59.018 -0.618 0.000 1.733 396 C CB -1.005 25.895 27.740 -1.400 0.000 2.010 396 C HN 0.663 nan 8.230 nan 0.000 0.483 397 E N -0.285 119.793 120.200 -0.203 0.000 2.077 397 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 397 E C 1.834 178.522 176.600 0.146 0.000 0.989 397 E CA 1.223 57.632 56.400 0.014 0.000 0.800 397 E CB -0.587 29.110 29.700 -0.005 0.000 0.746 397 E HN 0.798 nan 8.360 nan 0.000 0.452 398 H N -0.843 118.226 119.070 -0.002 0.000 2.290 398 H HA -0.151 4.404 4.556 -0.000 0.000 0.298 398 H C 2.077 177.472 175.328 0.111 0.000 1.087 398 H CA 1.275 57.347 56.048 0.040 0.000 1.291 398 H CB -0.066 29.687 29.762 -0.015 0.000 1.369 398 H HN 0.155 nan 8.280 nan 0.000 0.492 399 L N 1.125 122.435 121.223 0.144 0.000 2.012 399 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 399 L C 2.608 179.697 176.870 0.364 0.000 1.073 399 L CA 2.010 56.935 54.840 0.141 0.000 0.748 399 L CB -1.178 40.930 42.059 0.082 0.000 0.891 399 L HN 0.430 nan 8.230 nan 0.000 0.431 400 A N -1.010 122.091 122.820 0.469 0.000 1.902 400 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 400 A C 1.998 179.870 177.584 0.479 0.000 1.181 400 A CA 1.822 54.233 52.037 0.623 0.000 0.623 400 A CB -0.775 18.540 19.000 0.526 0.000 0.818 400 A HN 0.551 nan 8.150 nan 0.000 0.443 401 D N -1.501 119.110 120.400 0.352 0.000 2.097 401 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 401 D C 1.722 178.196 176.300 0.291 0.000 0.989 401 D CA 1.734 55.901 54.000 0.279 0.000 0.827 401 D CB -0.532 40.405 40.800 0.229 0.000 0.966 401 D HN 0.628 nan 8.370 nan 0.000 0.456 402 Y N 1.387 121.824 120.300 0.228 0.000 2.165 402 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 402 Y C 2.272 178.278 175.900 0.177 0.000 1.155 402 Y CA 1.387 59.593 58.100 0.177 0.000 1.164 402 Y CB -0.250 38.281 38.460 0.118 0.000 0.978 402 Y HN -0.089 nan 8.280 nan 0.000 0.513 403 L N -0.344 121.058 121.223 0.297 0.000 2.179 403 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 403 L C 2.326 179.316 176.870 0.199 0.000 1.096 403 L CA 1.243 56.180 54.840 0.162 0.000 0.779 403 L CB -0.425 41.569 42.059 -0.109 0.000 0.922 403 L HN 0.175 nan 8.230 nan 0.000 0.443 404 E N 0.873 121.263 120.200 0.317 0.000 2.072 404 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 404 E C 2.153 178.907 176.600 0.258 0.000 0.985 404 E CA 1.503 58.108 56.400 0.342 0.000 0.801 404 E CB -0.056 29.827 29.700 0.304 0.000 0.750 404 E HN 0.337 nan 8.360 nan 0.000 0.452 405 A N -0.370 122.539 122.820 0.147 0.000 1.933 405 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 405 A C 2.205 179.821 177.584 0.055 0.000 1.175 405 A CA 1.578 53.656 52.037 0.069 0.000 0.628 405 A CB -0.989 18.003 19.000 -0.012 0.000 0.814 405 A HN 0.496 nan 8.150 nan 0.000 0.444 406 Y N -0.907 119.323 120.300 -0.117 0.000 2.145 406 Y HA -0.239 4.310 4.550 -0.000 0.000 0.286 406 Y C 2.301 178.227 175.900 0.043 0.000 1.145 406 Y CA 1.482 59.514 58.100 -0.114 0.000 1.148 406 Y CB -0.581 37.785 38.460 -0.156 0.000 0.981 406 Y HN 0.556 nan 8.280 nan 0.000 0.507 407 W N 1.715 122.993 121.300 -0.037 0.000 2.302 407 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 407 W C 1.873 178.413 176.519 0.035 0.000 1.241 407 W CA 2.691 60.037 57.345 0.001 0.000 1.264 407 W CB -0.297 29.183 29.460 0.033 0.000 1.154 407 W HN 0.161 nan 8.180 nan 0.000 0.483 408 K N -0.059 120.430 120.400 0.147 0.000 2.097 408 K HA -0.129 4.190 4.320 -0.000 0.000 0.206 408 K C 2.308 178.852 176.600 -0.094 0.000 1.049 408 K CA 1.490 57.801 56.287 0.041 0.000 0.933 408 K CB -0.568 31.989 32.500 0.096 0.000 0.717 408 K HN 0.107 nan 8.250 nan 0.000 0.442 409 A N 1.214 123.947 122.820 -0.145 0.000 1.933 409 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 409 A C 2.198 179.587 177.584 -0.326 0.000 1.175 409 A CA 2.196 54.111 52.037 -0.203 0.000 0.628 409 A CB -0.855 18.030 19.000 -0.192 0.000 0.814 409 A HN 0.473 nan 8.150 nan 0.000 0.444 410 T N -4.562 109.696 114.554 -0.492 0.000 3.065 410 T HA 0.164 4.513 4.350 -0.000 0.000 0.252 410 T C 1.324 175.558 174.700 -0.777 0.000 1.099 410 T CA 0.879 62.606 62.100 -0.621 0.000 1.063 410 T CB -0.202 68.186 68.868 -0.799 0.000 0.948 410 T HN 0.647 nan 8.240 nan 0.000 0.506 411 H N 0.691 119.447 119.070 -0.524 0.000 3.022 411 H HA 0.336 4.892 4.556 -0.000 0.000 0.180 411 H C -1.611 173.574 175.328 -0.239 0.000 1.111 411 H CA -0.396 55.383 56.048 -0.449 0.000 1.304 411 H CB -1.048 28.289 29.762 -0.708 0.000 1.290 411 H HN 0.098 nan 8.280 nan 0.000 0.441 412 P HA -0.189 nan 4.420 nan 0.000 0.298 412 P C -2.595 174.705 177.300 0.000 0.000 1.957 412 P CA 0.429 63.532 63.100 0.006 0.000 1.746 412 P CB -0.455 31.243 31.700 -0.003 0.000 0.269 413 P HA 0.033 nan 4.420 nan 0.000 0.258 413 P C 0.482 177.778 177.300 -0.008 0.000 1.172 413 P CA 1.366 64.470 63.100 0.008 0.000 0.762 413 P CB 0.151 31.857 31.700 0.009 0.000 0.764 414 S N 0.855 116.550 115.700 -0.007 0.000 6.756 414 S HA -0.043 4.427 4.470 -0.000 0.000 0.065 414 S C 0.440 175.031 174.600 -0.015 0.000 1.337 414 S CA 0.472 58.661 58.200 -0.019 0.000 1.217 414 S CB -1.137 62.041 63.200 -0.037 0.000 1.427 414 S HN 0.477 nan 8.310 nan 0.000 0.516 415 S N 0.000 115.692 115.700 -0.013 0.000 2.498 415 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 415 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 415 S CB 0.000 63.203 63.200 0.006 0.000 0.593 415 S HN 0.000 nan 8.310 nan 0.000 0.517