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 3igj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTEKDKXLAG EXYIADDEEL VADRVEAKRL TRLYNEAVET GDERRFTLLN DATA SEQUENCE QLLGSSADGK AQINPDFRCD YGYNIHVGKS FFANFNCVIL DVCEVRIGDH DATA SEQUENCE CXFAPGVHIY TATHPLHPVE RNSGKEYGKP VKIGNNVWVG GGAIINPGVS DATA SEQUENCE IGDNAVIASG AVVTKDVPNN VVVGGNPAKV IKTIEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.011 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 T N -0.038 114.519 114.554 0.006 0.000 2.868 3 T HA 0.136 4.486 4.350 0.000 0.000 0.292 3 T C 0.984 175.698 174.700 0.023 0.000 1.028 3 T CA -0.455 61.652 62.100 0.012 0.000 1.059 3 T CB 0.966 69.834 68.868 -0.001 0.000 0.991 3 T HN 0.595 nan 8.240 nan 0.000 0.531 4 E N 0.693 120.920 120.200 0.045 0.000 2.118 4 E HA -0.169 4.181 4.350 0.000 0.000 0.195 4 E C 1.936 178.540 176.600 0.005 0.000 0.992 4 E CA 1.253 57.702 56.400 0.081 0.000 0.804 4 E CB -0.285 29.494 29.700 0.131 0.000 0.741 4 E HN 0.837 nan 8.360 nan 0.000 0.458 5 K N 0.755 121.131 120.400 -0.040 0.000 2.152 5 K HA -0.170 4.150 4.320 0.000 0.000 0.206 5 K C 1.463 177.992 176.600 -0.119 0.000 1.048 5 K CA 1.462 57.675 56.287 -0.123 0.000 0.933 5 K CB 0.137 32.586 32.500 -0.085 0.000 0.721 5 K HN -0.050 nan 8.250 nan 0.000 0.447 6 D N 0.942 121.307 120.400 -0.059 0.000 2.097 6 D HA -0.084 4.556 4.640 0.000 0.000 0.197 6 D C 0.491 176.774 176.300 -0.030 0.000 0.984 6 D CA 1.005 54.979 54.000 -0.043 0.000 0.826 6 D CB 0.033 40.821 40.800 -0.020 0.000 0.973 6 D HN 0.272 nan 8.370 nan 0.000 0.460 10 A N 0.375 123.195 122.820 -0.001 0.000 2.251 10 A HA 0.508 4.828 4.320 0.000 0.000 0.209 10 A C 1.698 179.315 177.584 0.055 0.000 1.187 10 A CA 1.065 53.115 52.037 0.023 0.000 0.823 10 A CB -0.337 18.674 19.000 0.018 0.000 0.846 10 A HN 0.766 nan 8.150 nan 0.000 0.486 11 G N -0.576 108.278 108.800 0.091 0.000 2.136 11 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 11 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 11 G C -0.060 174.944 174.900 0.173 0.000 0.989 11 G CA 0.522 45.718 45.100 0.159 0.000 0.682 11 G HN 0.619 nan 8.290 nan 0.000 0.522 15 I N 3.163 123.835 120.570 0.170 0.000 2.301 15 I HA 0.410 4.580 4.170 0.000 0.000 0.292 15 I C 1.149 177.381 176.117 0.191 0.000 1.046 15 I CA -0.065 61.285 61.300 0.084 0.000 1.282 15 I CB 1.538 39.594 38.000 0.093 0.000 1.409 15 I HN 0.966 nan 8.210 nan 0.000 0.484 16 A N 4.363 127.221 122.820 0.063 0.000 2.024 16 A HA -0.163 4.157 4.320 0.000 0.000 0.220 16 A C 1.531 179.231 177.584 0.193 0.000 1.164 16 A CA 1.487 53.645 52.037 0.202 0.000 0.643 16 A CB -0.257 18.794 19.000 0.085 0.000 0.806 16 A HN 0.694 nan 8.150 nan 0.000 0.451 17 D N -0.227 120.245 120.400 0.121 0.000 2.340 17 D HA 0.116 4.756 4.640 0.000 0.000 0.217 17 D C -0.036 176.322 176.300 0.096 0.000 1.081 17 D CA -0.134 53.923 54.000 0.095 0.000 0.842 17 D CB -0.356 40.480 40.800 0.059 0.000 0.934 17 D HN 0.518 nan 8.370 nan 0.000 0.511 18 D N 0.956 121.430 120.400 0.123 0.000 2.629 18 D HA -0.139 4.501 4.640 0.000 0.000 0.228 18 D C 1.427 177.785 176.300 0.097 0.000 1.127 18 D CA 0.537 54.603 54.000 0.110 0.000 0.855 18 D CB 0.835 41.715 40.800 0.134 0.000 1.180 18 D HN 0.002 nan 8.370 nan 0.000 0.484 19 E N 2.270 122.514 120.200 0.073 0.000 2.097 19 E HA -0.300 4.050 4.350 0.000 0.000 0.196 19 E C 1.450 178.095 176.600 0.075 0.000 1.000 19 E CA 1.329 57.767 56.400 0.064 0.000 0.804 19 E CB 0.115 29.844 29.700 0.048 0.000 0.740 19 E HN 0.745 nan 8.360 nan 0.000 0.454 20 E N 0.158 120.405 120.200 0.079 0.000 2.072 20 E HA -0.175 4.175 4.350 0.000 0.000 0.191 20 E C 2.324 179.006 176.600 0.137 0.000 0.985 20 E CA 0.651 57.104 56.400 0.088 0.000 0.801 20 E CB -0.009 29.731 29.700 0.066 0.000 0.750 20 E HN 0.256 nan 8.360 nan 0.000 0.452 21 L N 0.400 121.719 121.223 0.160 0.000 2.017 21 L HA -0.184 4.157 4.340 0.000 0.000 0.208 21 L C 2.602 179.610 176.870 0.230 0.000 1.073 21 L CA 0.806 55.803 54.840 0.261 0.000 0.745 21 L CB -0.485 41.726 42.059 0.253 0.000 0.894 21 L HN 0.101 nan 8.230 nan 0.000 0.432 22 V N 0.334 120.334 119.914 0.145 0.000 2.282 22 V HA -0.354 3.766 4.120 0.000 0.000 0.249 22 V C 2.773 178.901 176.094 0.056 0.000 1.057 22 V CA 2.040 64.389 62.300 0.082 0.000 1.032 22 V CB -0.947 30.916 31.823 0.067 0.000 0.645 22 V HN 0.516 nan 8.190 nan 0.000 0.447 23 A N -0.480 122.384 122.820 0.074 0.000 1.933 23 A HA -0.236 4.084 4.320 0.000 0.000 0.218 23 A C 1.979 179.607 177.584 0.074 0.000 1.175 23 A CA 1.903 53.977 52.037 0.062 0.000 0.628 23 A CB -0.604 18.435 19.000 0.065 0.000 0.814 23 A HN 0.543 nan 8.150 nan 0.000 0.444 24 D N -0.268 120.213 120.400 0.136 0.000 2.104 24 D HA -0.142 4.498 4.640 0.000 0.000 0.194 24 D C 2.215 178.509 176.300 -0.010 0.000 0.994 24 D CA 1.233 55.345 54.000 0.186 0.000 0.830 24 D CB -0.328 40.748 40.800 0.459 0.000 0.959 24 D HN 0.435 nan 8.370 nan 0.000 0.452 25 R N 0.232 120.647 120.500 -0.142 0.000 2.096 25 R HA -0.046 4.294 4.340 0.000 0.000 0.235 25 R C 2.370 178.572 176.300 -0.164 0.000 1.127 25 R CA 0.550 56.459 56.100 -0.319 0.000 0.968 25 R CB -0.400 29.698 30.300 -0.337 0.000 0.861 25 R HN 0.117 nan 8.270 nan 0.000 0.440 26 V N 1.185 121.053 119.914 -0.076 0.000 2.358 26 V HA -0.221 3.899 4.120 0.000 0.000 0.246 26 V C 2.329 178.405 176.094 -0.030 0.000 1.047 26 V CA 1.777 64.050 62.300 -0.044 0.000 1.035 26 V CB -0.392 31.422 31.823 -0.014 0.000 0.658 26 V HN 0.375 nan 8.190 nan 0.000 0.452 27 E N 0.203 120.397 120.200 -0.011 0.000 2.077 27 E HA -0.224 4.126 4.350 0.000 0.000 0.193 27 E C 2.255 178.849 176.600 -0.010 0.000 0.989 27 E CA 1.354 57.759 56.400 0.008 0.000 0.800 27 E CB -0.229 29.497 29.700 0.043 0.000 0.746 27 E HN 0.556 nan 8.360 nan 0.000 0.452 28 A N 1.342 124.132 122.820 -0.050 0.000 1.883 28 A HA -0.249 4.071 4.320 0.000 0.000 0.217 28 A C 2.072 179.617 177.584 -0.066 0.000 1.186 28 A CA 1.898 53.888 52.037 -0.078 0.000 0.624 28 A CB -0.461 18.430 19.000 -0.182 0.000 0.822 28 A HN 0.161 nan 8.150 nan 0.000 0.444 29 K N -1.159 119.192 120.400 -0.083 0.000 2.063 29 K HA -0.164 4.156 4.320 0.000 0.000 0.208 29 K C 2.402 178.990 176.600 -0.020 0.000 1.048 29 K CA 1.681 57.931 56.287 -0.062 0.000 0.928 29 K CB -0.155 32.304 32.500 -0.068 0.000 0.713 29 K HN 0.375 nan 8.250 nan 0.000 0.442 30 R N 0.730 121.223 120.500 -0.012 0.000 2.081 30 R HA -0.117 4.223 4.340 0.000 0.000 0.235 30 R C 2.212 178.527 176.300 0.026 0.000 1.131 30 R CA 1.020 57.124 56.100 0.007 0.000 0.960 30 R CB -0.261 30.043 30.300 0.007 0.000 0.856 30 R HN 0.101 nan 8.270 nan 0.000 0.436 31 L N 0.064 121.306 121.223 0.032 0.000 2.109 31 L HA -0.044 4.296 4.340 0.000 0.000 0.207 31 L C 1.679 178.610 176.870 0.102 0.000 1.086 31 L CA 1.963 56.838 54.840 0.059 0.000 0.760 31 L CB -0.762 41.328 42.059 0.053 0.000 0.910 31 L HN 0.136 nan 8.230 nan 0.000 0.437 32 T N 0.130 114.737 114.554 0.089 0.000 2.665 32 T HA -0.274 4.076 4.350 0.000 0.000 0.268 32 T C 1.944 176.736 174.700 0.153 0.000 1.035 32 T CA 1.893 64.081 62.100 0.146 0.000 1.151 32 T CB -0.330 68.575 68.868 0.061 0.000 0.862 32 T HN 0.422 nan 8.240 nan 0.000 0.438 33 R N 0.707 121.254 120.500 0.079 0.000 2.083 33 R HA -0.064 4.277 4.340 0.000 0.000 0.237 33 R C 2.397 178.729 176.300 0.053 0.000 1.137 33 R CA 1.381 57.514 56.100 0.054 0.000 0.951 33 R CB -0.521 29.795 30.300 0.026 0.000 0.851 33 R HN 0.368 nan 8.270 nan 0.000 0.434 34 L N -0.333 120.928 121.223 0.063 0.000 2.017 34 L HA -0.213 4.127 4.340 0.000 0.000 0.208 34 L C 2.518 179.421 176.870 0.055 0.000 1.073 34 L CA 1.671 56.541 54.840 0.050 0.000 0.745 34 L CB -0.709 41.385 42.059 0.058 0.000 0.894 34 L HN 0.300 nan 8.230 nan 0.000 0.432 35 Y N 1.150 121.456 120.300 0.010 0.000 2.128 35 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 35 Y C 2.580 178.477 175.900 -0.005 0.000 1.154 35 Y CA 1.893 59.992 58.100 -0.002 0.000 1.149 35 Y CB -0.176 38.296 38.460 0.020 0.000 0.976 35 Y HN 0.216 nan 8.280 nan 0.000 0.505 36 N N 0.614 119.277 118.700 -0.063 0.000 2.120 36 N HA -0.185 4.555 4.740 0.000 0.000 0.188 36 N C 1.714 177.123 175.510 -0.169 0.000 1.024 36 N CA 1.759 54.736 53.050 -0.122 0.000 0.852 36 N CB -0.358 38.166 38.487 0.062 0.000 1.003 36 N HN 0.599 nan 8.380 nan 0.000 0.424 37 E N 0.690 120.826 120.200 -0.107 0.000 2.077 37 E HA -0.106 4.244 4.350 0.000 0.000 0.193 37 E C 1.961 178.477 176.600 -0.140 0.000 0.989 37 E CA 0.995 57.340 56.400 -0.092 0.000 0.800 37 E CB -0.061 29.610 29.700 -0.047 0.000 0.746 37 E HN 0.334 nan 8.360 nan 0.000 0.452 38 A N 0.907 123.611 122.820 -0.195 0.000 1.865 38 A HA -0.191 4.129 4.320 0.000 0.000 0.217 38 A C 2.511 179.920 177.584 -0.292 0.000 1.191 38 A CA 1.675 53.580 52.037 -0.220 0.000 0.623 38 A CB -0.842 18.030 19.000 -0.213 0.000 0.826 38 A HN 0.139 nan 8.150 nan 0.000 0.444 39 V N -0.011 119.616 119.914 -0.478 0.000 2.295 39 V HA -0.284 3.836 4.120 0.000 0.000 0.246 39 V C 2.374 178.355 176.094 -0.188 0.000 1.049 39 V CA 2.263 64.330 62.300 -0.389 0.000 1.024 39 V CB -1.048 30.493 31.823 -0.470 0.000 0.648 39 V HN 0.615 nan 8.190 nan 0.000 0.447 40 E N 0.549 120.662 120.200 -0.145 0.000 2.118 40 E HA -0.210 4.140 4.350 0.000 0.000 0.195 40 E C 2.257 178.828 176.600 -0.048 0.000 0.992 40 E CA 1.966 58.332 56.400 -0.057 0.000 0.804 40 E CB -0.198 29.477 29.700 -0.040 0.000 0.741 40 E HN 0.831 nan 8.360 nan 0.000 0.458 41 T N -3.617 110.896 114.554 -0.068 0.000 3.081 41 T HA 0.244 4.594 4.350 0.000 0.000 0.250 41 T C 1.362 176.035 174.700 -0.044 0.000 1.100 41 T CA 0.414 62.486 62.100 -0.046 0.000 1.038 41 T CB 0.748 69.590 68.868 -0.043 0.000 0.962 41 T HN 0.251 nan 8.240 nan 0.000 0.516 42 G N 1.440 110.200 108.800 -0.067 0.000 2.137 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.237 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.237 42 G C -0.359 174.513 174.900 -0.047 0.000 1.002 42 G CA 0.034 45.102 45.100 -0.052 0.000 0.702 42 G HN 0.707 nan 8.290 nan 0.000 0.515 43 D N 0.705 121.064 120.400 -0.069 0.000 2.308 43 D HA 0.210 4.850 4.640 0.000 0.000 0.251 43 D C 1.745 178.021 176.300 -0.041 0.000 1.127 43 D CA 0.040 54.014 54.000 -0.043 0.000 0.876 43 D CB 0.698 41.472 40.800 -0.043 0.000 1.176 43 D HN 0.403 nan 8.370 nan 0.000 0.446 44 E N 3.833 124.048 120.200 0.025 0.000 2.265 44 E HA -0.217 4.133 4.350 0.000 0.000 0.196 44 E C 1.241 177.912 176.600 0.120 0.000 0.996 44 E CA 0.627 57.092 56.400 0.108 0.000 0.832 44 E CB -0.132 29.650 29.700 0.136 0.000 0.756 44 E HN 0.294 nan 8.360 nan 0.000 0.491 45 R N 1.357 121.889 120.500 0.053 0.000 2.339 45 R HA -0.011 4.329 4.340 0.000 0.000 0.199 45 R C 2.294 178.610 176.300 0.026 0.000 1.018 45 R CA 0.818 56.955 56.100 0.062 0.000 1.036 45 R CB -0.610 29.715 30.300 0.042 0.000 0.899 45 R HN 0.411 nan 8.270 nan 0.000 0.473 46 R N -0.801 119.644 120.500 -0.093 0.000 2.103 46 R HA -0.169 4.171 4.340 0.000 0.000 0.242 46 R C 1.231 177.501 176.300 -0.051 0.000 1.142 46 R CA 1.790 57.784 56.100 -0.176 0.000 0.960 46 R CB -0.887 29.141 30.300 -0.454 0.000 0.858 46 R HN 0.185 nan 8.270 nan 0.000 0.439 47 F N 2.080 122.103 119.950 0.122 0.000 2.146 47 F HA -0.090 4.437 4.527 0.000 0.000 0.298 47 F C 2.684 178.525 175.800 0.068 0.000 1.096 47 F CA 1.764 59.819 58.000 0.093 0.000 1.275 47 F CB -0.634 38.397 39.000 0.051 0.000 1.008 47 F HN 0.018 nan 8.300 nan 0.000 0.480 48 T N 1.041 115.733 114.554 0.231 0.000 2.720 48 T HA -0.179 4.171 4.350 0.000 0.000 0.268 48 T C 2.118 176.884 174.700 0.110 0.000 1.037 48 T CA 1.320 63.506 62.100 0.142 0.000 1.144 48 T CB -0.627 68.305 68.868 0.108 0.000 0.864 48 T HN 0.163 nan 8.240 nan 0.000 0.444 49 L N 0.135 121.433 121.223 0.124 0.000 1.976 49 L HA -0.076 4.264 4.340 0.000 0.000 0.209 49 L C 2.537 179.447 176.870 0.065 0.000 1.071 49 L CA 0.899 55.814 54.840 0.125 0.000 0.746 49 L CB -0.742 41.432 42.059 0.192 0.000 0.890 49 L HN 0.182 nan 8.230 nan 0.000 0.432 50 L N 0.498 121.736 121.223 0.025 0.000 2.021 50 L HA -0.297 4.043 4.340 0.000 0.000 0.215 50 L C 2.004 178.815 176.870 -0.100 0.000 1.074 50 L CA 2.101 56.805 54.840 -0.227 0.000 0.760 50 L CB -0.915 40.977 42.059 -0.279 0.000 0.889 50 L HN 0.305 nan 8.230 nan 0.000 0.433 51 N N -1.731 116.970 118.700 0.001 0.000 2.453 51 N HA -0.158 4.582 4.740 0.000 0.000 0.183 51 N C 1.511 177.027 175.510 0.009 0.000 1.041 51 N CA 0.449 53.504 53.050 0.010 0.000 0.900 51 N CB 0.006 38.520 38.487 0.046 0.000 0.961 51 N HN 0.432 nan 8.380 nan 0.000 0.443 52 Q N 0.186 119.997 119.800 0.018 0.000 2.331 52 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 52 Q C 1.794 177.810 176.000 0.027 0.000 0.944 52 Q CA 0.526 56.347 55.803 0.029 0.000 0.892 52 Q CB 0.174 28.937 28.738 0.042 0.000 0.983 52 Q HN 0.370 nan 8.270 nan 0.000 0.482 53 L N -0.373 120.845 121.223 -0.008 0.000 2.185 53 L HA 0.155 4.495 4.340 0.000 0.000 0.198 53 L C 0.702 177.559 176.870 -0.022 0.000 1.079 53 L CA 0.775 55.608 54.840 -0.010 0.000 0.780 53 L CB -0.253 41.776 42.059 -0.049 0.000 0.955 53 L HN -0.005 nan 8.230 nan 0.000 0.462 54 L N 0.205 121.379 121.223 -0.082 0.000 2.483 54 L HA 0.111 4.451 4.340 0.000 0.000 0.275 54 L C 1.829 178.644 176.870 -0.091 0.000 1.220 54 L CA 0.356 55.126 54.840 -0.117 0.000 0.833 54 L CB 0.008 41.962 42.059 -0.175 0.000 1.102 54 L HN 0.337 nan 8.230 nan 0.000 0.490 55 G N 1.194 109.878 108.800 -0.193 0.000 2.421 55 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 55 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 55 G C 0.443 175.308 174.900 -0.059 0.000 1.171 55 G CA 0.933 45.915 45.100 -0.197 0.000 0.775 55 G HN 0.694 nan 8.290 nan 0.000 0.543 56 S N -2.489 113.163 115.700 -0.079 0.000 2.578 56 S HA 0.579 5.049 4.470 0.000 0.000 0.272 56 S C -1.179 173.410 174.600 -0.018 0.000 1.145 56 S CA -0.047 58.180 58.200 0.044 0.000 0.835 56 S CB 1.783 65.104 63.200 0.202 0.000 1.104 56 S HN 0.658 nan 8.310 nan 0.000 0.458 57 S N 0.172 115.863 115.700 -0.015 0.000 2.571 57 S HA 0.703 5.173 4.470 0.000 0.000 0.284 57 S C 0.887 175.476 174.600 -0.018 0.000 1.128 57 S CA -0.142 58.034 58.200 -0.039 0.000 0.970 57 S CB 1.319 64.497 63.200 -0.037 0.000 1.039 57 S HN 1.714 nan 8.310 nan 0.000 0.485 58 A N 3.042 125.848 122.820 -0.024 0.000 1.969 58 A HA -0.007 4.313 4.320 0.000 0.000 0.218 58 A C 1.244 178.814 177.584 -0.024 0.000 1.169 58 A CA 1.974 53.999 52.037 -0.019 0.000 0.635 58 A CB -0.480 18.507 19.000 -0.021 0.000 0.810 58 A HN 0.920 nan 8.150 nan 0.000 0.445 59 D N -3.584 116.798 120.400 -0.030 0.000 2.469 59 D HA 0.292 4.932 4.640 0.000 0.000 0.215 59 D C 1.058 177.330 176.300 -0.047 0.000 1.154 59 D CA 0.607 54.583 54.000 -0.041 0.000 0.832 59 D CB -0.732 40.035 40.800 -0.055 0.000 1.008 59 D HN 0.612 nan 8.370 nan 0.000 0.506 60 G N 1.045 109.830 108.800 -0.025 0.000 2.200 60 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 60 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 60 G C 0.720 175.608 174.900 -0.020 0.000 0.993 60 G CA 0.534 45.627 45.100 -0.011 0.000 0.701 60 G HN 0.302 nan 8.290 nan 0.000 0.524 61 K N -0.112 120.266 120.400 -0.037 0.000 2.792 61 K HA 0.599 4.919 4.320 0.000 0.000 0.207 61 K C 0.902 177.581 176.600 0.132 0.000 1.103 61 K CA 0.212 56.440 56.287 -0.099 0.000 1.048 61 K CB 0.456 32.813 32.500 -0.238 0.000 0.777 61 K HN 0.714 nan 8.250 nan 0.000 0.468 62 A N 1.074 124.004 122.820 0.182 0.000 2.546 62 A HA 0.048 4.368 4.320 0.000 0.000 0.243 62 A C -0.012 177.716 177.584 0.239 0.000 1.063 62 A CA 0.314 52.469 52.037 0.196 0.000 0.757 62 A CB 0.089 19.178 19.000 0.148 0.000 0.991 62 A HN 0.336 nan 8.150 nan 0.000 0.503 63 Q N 2.044 121.934 119.800 0.151 0.000 2.466 63 Q HA 0.531 4.871 4.340 0.000 0.000 0.242 63 Q C -1.356 174.547 176.000 -0.162 0.000 1.046 63 Q CA -0.053 55.822 55.803 0.120 0.000 0.841 63 Q CB 0.481 29.384 28.738 0.275 0.000 1.193 63 Q HN 0.731 nan 8.270 nan 0.000 0.508 64 I N 3.166 123.652 120.570 -0.141 0.000 2.382 64 I HA 0.303 4.473 4.170 0.000 0.000 0.285 64 I C -0.221 175.830 176.117 -0.109 0.000 1.007 64 I CA -0.921 60.224 61.300 -0.257 0.000 1.142 64 I CB 1.393 39.187 38.000 -0.344 0.000 1.289 64 I HN 0.476 nan 8.210 nan 0.000 0.453 65 N N 7.864 126.413 118.700 -0.251 0.000 2.399 65 N HA 0.315 5.055 4.740 0.000 0.000 0.250 65 N C -2.333 173.225 175.510 0.079 0.000 1.272 65 N CA -1.236 51.724 53.050 -0.150 0.000 0.928 65 N CB 0.444 38.650 38.487 -0.469 0.000 1.158 65 N HN 0.306 nan 8.380 nan 0.000 0.463 66 P HA 0.180 nan 4.420 nan 0.000 0.276 66 P C -1.045 176.430 177.300 0.292 0.000 1.244 66 P CA -0.277 62.950 63.100 0.211 0.000 0.801 66 P CB 0.759 32.541 31.700 0.137 0.000 1.006 67 D N 1.295 121.822 120.400 0.211 0.000 2.359 67 D HA 0.239 4.879 4.640 0.000 0.000 0.230 67 D C -0.210 176.220 176.300 0.216 0.000 1.118 67 D CA -0.215 53.892 54.000 0.178 0.000 0.844 67 D CB -0.113 40.747 40.800 0.100 0.000 1.059 67 D HN 0.251 nan 8.370 nan 0.000 0.493 68 F N 3.394 123.414 119.950 0.117 0.000 2.518 68 F HA 0.203 4.730 4.527 0.000 0.000 0.359 68 F C 0.451 176.276 175.800 0.041 0.000 1.118 68 F CA 0.029 58.078 58.000 0.083 0.000 1.287 68 F CB 0.474 39.538 39.000 0.107 0.000 1.132 68 F HN 0.048 nan 8.300 nan 0.000 0.587 69 R N 5.171 125.173 120.500 -0.830 0.000 2.673 69 R HA 0.576 4.916 4.340 0.000 0.000 0.281 69 R C -1.342 174.385 176.300 -0.956 0.000 0.991 69 R CA -0.664 55.025 56.100 -0.686 0.000 0.896 69 R CB 1.233 31.330 30.300 -0.339 0.000 1.201 69 R HN 0.918 nan 8.270 nan 0.000 0.457 70 C N -1.439 117.485 119.300 -0.628 0.000 3.318 70 C HA 0.500 4.960 4.460 0.000 0.000 0.322 70 C C 0.722 175.530 174.990 -0.304 0.000 1.398 70 C CA -0.770 57.985 59.018 -0.438 0.000 1.339 70 C CB 1.732 29.257 27.740 -0.359 0.000 1.668 70 C HN 0.751 nan 8.230 nan 0.000 0.462 71 D N -0.505 119.739 120.400 -0.261 0.000 2.106 71 D HA 0.087 4.727 4.640 0.000 0.000 0.203 71 D C 1.196 177.076 176.300 -0.701 0.000 0.977 71 D CA 1.933 55.692 54.000 -0.403 0.000 0.844 71 D CB -0.061 40.618 40.800 -0.203 0.000 1.002 71 D HN 0.805 nan 8.370 nan 0.000 0.461 72 Y N -1.576 118.534 120.300 -0.316 0.000 2.652 72 Y HA 0.292 4.842 4.550 0.000 0.000 0.275 72 Y C 1.941 177.533 175.900 -0.514 0.000 1.133 72 Y CA 0.446 58.205 58.100 -0.569 0.000 1.246 72 Y CB 0.618 38.469 38.460 -1.014 0.000 1.334 72 Y HN 0.105 nan 8.280 nan 0.000 0.493 73 G N 0.762 109.445 108.800 -0.195 0.000 2.708 73 G HA2 -0.467 3.493 3.960 0.000 0.000 0.229 73 G HA3 -0.467 3.493 3.960 0.000 0.000 0.229 73 G C 1.047 175.893 174.900 -0.090 0.000 1.236 73 G CA 0.804 45.850 45.100 -0.091 0.000 0.749 73 G HN 0.484 nan 8.290 nan 0.000 0.515 74 Y N 1.570 121.873 120.300 0.006 0.000 2.680 74 Y HA 0.371 4.921 4.550 0.000 0.000 0.303 74 Y C 1.681 177.494 175.900 -0.144 0.000 1.166 74 Y CA 0.565 58.627 58.100 -0.063 0.000 1.344 74 Y CB -0.553 37.904 38.460 -0.005 0.000 1.002 74 Y HN 0.262 nan 8.280 nan 0.000 0.537 75 N N 0.712 119.438 118.700 0.044 0.000 2.270 75 N HA 0.201 4.941 4.740 0.000 0.000 0.198 75 N C -0.541 174.867 175.510 -0.169 0.000 1.117 75 N CA 0.115 53.187 53.050 0.037 0.000 0.845 75 N CB 0.331 38.856 38.487 0.064 0.000 0.980 75 N HN 0.365 nan 8.380 nan 0.000 0.486 76 I N 1.223 121.587 120.570 -0.344 0.000 2.336 76 I HA 0.180 4.350 4.170 0.000 0.000 0.292 76 I C -0.305 175.466 176.117 -0.577 0.000 0.991 76 I CA -0.459 60.655 61.300 -0.310 0.000 1.227 76 I CB 0.858 38.758 38.000 -0.167 0.000 1.366 76 I HN -0.056 nan 8.210 nan 0.000 0.466 77 H N 5.956 124.966 119.070 -0.100 0.000 2.823 77 H HA 0.467 5.024 4.556 0.000 0.000 0.332 77 H C -0.797 174.419 175.328 -0.186 0.000 0.980 77 H CA -0.607 55.373 56.048 -0.113 0.000 1.286 77 H CB 2.210 31.935 29.762 -0.061 0.000 1.541 77 H HN 0.415 nan 8.280 nan 0.000 0.521 78 V N 0.757 120.576 119.914 -0.159 0.000 2.815 78 V HA 0.837 4.957 4.120 0.000 0.000 0.314 78 V C 0.646 176.667 176.094 -0.122 0.000 1.064 78 V CA -0.568 61.565 62.300 -0.278 0.000 0.952 78 V CB 1.663 33.099 31.823 -0.644 0.000 1.020 78 V HN 0.772 nan 8.190 nan 0.000 0.439 79 G N 2.931 111.684 108.800 -0.079 0.000 2.679 79 G HA2 0.333 4.293 3.960 0.000 0.000 0.202 79 G HA3 0.333 4.293 3.960 0.000 0.000 0.202 79 G C -0.035 174.844 174.900 -0.034 0.000 1.566 79 G CA -0.452 44.631 45.100 -0.029 0.000 1.074 79 G HN 1.054 nan 8.290 nan 0.000 0.564 80 K N -1.406 118.956 120.400 -0.063 0.000 2.139 80 K HA 0.541 4.862 4.320 0.000 0.000 0.243 80 K C -0.052 176.425 176.600 -0.206 0.000 0.983 80 K CA -0.014 56.203 56.287 -0.116 0.000 0.890 80 K CB 1.308 33.730 32.500 -0.130 0.000 1.090 80 K HN 0.338 nan 8.250 nan 0.000 0.445 81 S N -0.214 115.384 115.700 -0.170 0.000 3.521 81 S HA -0.223 4.247 4.470 0.000 0.000 0.362 81 S C -0.263 174.319 174.600 -0.031 0.000 1.044 81 S CA 0.534 58.643 58.200 -0.150 0.000 1.091 81 S CB -1.798 61.198 63.200 -0.340 0.000 0.908 81 S HN 0.565 nan 8.310 nan 0.000 0.473 82 F N 1.809 121.693 119.950 -0.111 0.000 2.578 82 F HA 0.485 5.012 4.527 0.000 0.000 0.376 82 F C -0.004 175.788 175.800 -0.013 0.000 1.085 82 F CA -0.440 57.497 58.000 -0.104 0.000 1.260 82 F CB 0.248 39.142 39.000 -0.176 0.000 1.095 82 F HN 0.213 nan 8.300 nan 0.000 0.573 83 F N 5.842 125.169 119.950 -1.038 0.000 2.539 83 F HA 0.707 5.234 4.527 0.000 0.000 0.318 83 F C -1.250 173.922 175.800 -1.047 0.000 1.135 83 F CA -0.743 56.765 58.000 -0.820 0.000 0.915 83 F CB 1.150 39.916 39.000 -0.390 0.000 1.176 83 F HN 0.600 nan 8.300 nan 0.000 0.440 84 A N 5.514 127.433 122.820 -1.502 0.000 2.343 84 A HA 0.500 4.820 4.320 0.000 0.000 0.308 84 A C -0.805 176.118 177.584 -1.101 0.000 1.092 84 A CA -0.776 50.683 52.037 -0.964 0.000 0.751 84 A CB 0.844 19.582 19.000 -0.436 0.000 1.203 84 A HN 0.763 nan 8.150 nan 0.000 0.452 85 N N 0.838 119.097 118.700 -0.736 0.000 2.332 85 N HA 0.391 5.131 4.740 0.000 0.000 0.282 85 N C -0.224 175.117 175.510 -0.281 0.000 1.288 85 N CA -0.594 52.130 53.050 -0.542 0.000 0.949 85 N CB -0.105 38.300 38.487 -0.137 0.000 1.108 85 N HN 0.478 nan 8.380 nan 0.000 0.542 86 F N 1.196 121.161 119.950 0.025 0.000 2.629 86 F HA -0.042 4.485 4.527 0.000 0.000 0.377 86 F C 1.286 177.139 175.800 0.089 0.000 1.101 86 F CA 0.136 58.169 58.000 0.055 0.000 1.301 86 F CB -0.131 38.906 39.000 0.061 0.000 1.062 86 F HN 0.401 nan 8.300 nan 0.000 0.583 87 N N 0.302 119.181 118.700 0.298 0.000 2.783 87 N HA -0.197 4.543 4.740 0.000 0.000 0.247 87 N C -1.068 174.563 175.510 0.202 0.000 1.089 87 N CA 0.221 53.407 53.050 0.226 0.000 0.690 87 N CB -1.714 36.898 38.487 0.210 0.000 0.991 87 N HN 0.446 nan 8.380 nan 0.000 0.552 88 C N 0.187 119.624 119.300 0.230 0.000 2.466 88 C HA 0.622 5.082 4.460 0.000 0.000 0.379 88 C C 1.127 176.133 174.990 0.027 0.000 1.251 88 C CA -0.567 58.583 59.018 0.220 0.000 2.263 88 C CB 1.335 29.301 27.740 0.377 0.000 2.511 88 C HN 0.204 nan 8.230 nan 0.000 0.573 89 V N 4.242 124.023 119.914 -0.223 0.000 2.531 89 V HA 0.508 4.628 4.120 0.000 0.000 0.301 89 V C -0.386 175.555 176.094 -0.256 0.000 1.034 89 V CA -0.194 61.846 62.300 -0.432 0.000 0.865 89 V CB 1.531 32.866 31.823 -0.813 0.000 0.995 89 V HN 0.703 nan 8.190 nan 0.000 0.424 90 I N 5.743 126.190 120.570 -0.206 0.000 2.439 90 I HA 0.398 4.568 4.170 0.000 0.000 0.283 90 I C -0.615 175.477 176.117 -0.042 0.000 1.023 90 I CA -0.388 60.890 61.300 -0.038 0.000 1.100 90 I CB 1.791 39.863 38.000 0.120 0.000 1.238 90 I HN 0.365 nan 8.210 nan 0.000 0.445 91 L N 6.421 127.678 121.223 0.057 0.000 2.302 91 L HA 0.227 4.567 4.340 0.000 0.000 0.285 91 L C 0.033 176.954 176.870 0.084 0.000 1.090 91 L CA -0.368 54.514 54.840 0.071 0.000 0.866 91 L CB 0.113 42.251 42.059 0.131 0.000 1.244 91 L HN 0.620 nan 8.230 nan 0.000 0.435 92 D N 3.248 123.693 120.400 0.075 0.000 3.179 92 D HA -0.001 4.639 4.640 0.000 0.000 0.267 92 D C 1.277 177.622 176.300 0.075 0.000 1.348 92 D CA -0.329 53.711 54.000 0.066 0.000 0.897 92 D CB 0.611 41.426 40.800 0.025 0.000 1.062 92 D HN 0.334 nan 8.370 nan 0.000 0.494 93 V N -1.572 118.395 119.914 0.088 0.000 2.407 93 V HA -0.053 4.067 4.120 0.000 0.000 0.248 93 V C 0.853 176.881 176.094 -0.109 0.000 1.055 93 V CA 0.662 62.948 62.300 -0.023 0.000 1.049 93 V CB -0.795 31.074 31.823 0.076 0.000 0.662 93 V HN 0.396 nan 8.190 nan 0.000 0.455 94 C N -0.017 119.274 119.300 -0.015 0.000 2.505 94 C HA 0.468 4.928 4.460 0.000 0.000 0.358 94 C C 0.490 175.504 174.990 0.040 0.000 1.226 94 C CA -0.833 58.187 59.018 0.004 0.000 1.900 94 C CB 1.237 28.998 27.740 0.035 0.000 2.306 94 C HN 0.643 nan 8.230 nan 0.000 0.512 95 E N 0.556 120.795 120.200 0.064 0.000 2.568 95 E HA 0.114 4.464 4.350 0.000 0.000 0.262 95 E C -1.229 175.431 176.600 0.100 0.000 0.961 95 E CA 0.492 56.960 56.400 0.113 0.000 0.945 95 E CB 0.463 30.223 29.700 0.100 0.000 0.924 95 E HN 0.456 nan 8.360 nan 0.000 0.467 96 V N 5.555 125.538 119.914 0.114 0.000 2.376 96 V HA 0.299 4.419 4.120 0.000 0.000 0.287 96 V C -0.298 175.853 176.094 0.095 0.000 1.015 96 V CA -0.672 61.679 62.300 0.085 0.000 0.834 96 V CB 1.475 33.334 31.823 0.060 0.000 1.001 96 V HN 0.556 nan 8.190 nan 0.000 0.428 97 R N 5.334 125.884 120.500 0.083 0.000 2.360 97 R HA 0.729 5.069 4.340 0.000 0.000 0.318 97 R C -1.421 174.903 176.300 0.040 0.000 0.950 97 R CA -0.209 55.934 56.100 0.071 0.000 0.837 97 R CB 1.021 31.352 30.300 0.052 0.000 1.165 97 R HN 0.691 nan 8.270 nan 0.000 0.458 98 I N 3.975 124.538 120.570 -0.011 0.000 2.465 98 I HA 0.464 4.634 4.170 0.000 0.000 0.291 98 I C 1.034 177.147 176.117 -0.007 0.000 1.014 98 I CA -1.036 60.255 61.300 -0.016 0.000 1.093 98 I CB 2.260 40.162 38.000 -0.163 0.000 1.267 98 I HN 0.813 nan 8.210 nan 0.000 0.431 99 G N 4.408 113.243 108.800 0.058 0.000 2.447 99 G HA2 0.094 4.054 3.960 0.000 0.000 0.269 99 G HA3 0.094 4.054 3.960 0.000 0.000 0.269 99 G C -0.339 174.606 174.900 0.075 0.000 1.455 99 G CA -0.264 44.876 45.100 0.067 0.000 1.061 99 G HN 0.561 nan 8.290 nan 0.000 0.545 100 D N -0.768 119.692 120.400 0.101 0.000 2.277 100 D HA 0.264 4.904 4.640 0.000 0.000 0.250 100 D C 0.216 176.624 176.300 0.181 0.000 1.032 100 D CA -0.291 53.765 54.000 0.093 0.000 0.947 100 D CB 0.474 41.363 40.800 0.149 0.000 1.159 100 D HN 0.527 nan 8.370 nan 0.000 0.460 101 H N -1.407 117.716 119.070 0.088 0.000 2.690 101 H HA -0.180 4.376 4.556 0.000 0.000 0.309 101 H C 0.059 175.450 175.328 0.105 0.000 1.138 101 H CA 0.167 56.259 56.048 0.073 0.000 1.142 101 H CB -1.717 28.069 29.762 0.040 0.000 1.410 101 H HN 0.269 nan 8.280 nan 0.000 0.409 105 A N 3.747 126.791 122.820 0.375 0.000 2.262 105 A HA 0.765 5.085 4.320 0.000 0.000 0.273 105 A C -2.488 175.214 177.584 0.196 0.000 1.202 105 A CA -1.194 51.021 52.037 0.298 0.000 0.811 105 A CB -0.335 18.841 19.000 0.294 0.000 1.159 105 A HN 0.358 nan 8.150 nan 0.000 0.505 106 P HA 0.340 nan 4.420 nan 0.000 0.271 106 P C 0.618 178.017 177.300 0.165 0.000 1.218 106 P CA 1.496 64.711 63.100 0.193 0.000 0.780 106 P CB 0.640 32.503 31.700 0.272 0.000 0.901 107 G N 0.801 109.714 108.800 0.190 0.000 2.179 107 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 107 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 107 G C 0.101 175.116 174.900 0.192 0.000 1.010 107 G CA -0.210 45.008 45.100 0.196 0.000 0.736 107 G HN 0.504 nan 8.290 nan 0.000 0.513 108 V N 1.408 121.405 119.914 0.137 0.000 2.572 108 V HA 0.258 4.378 4.120 0.000 0.000 0.291 108 V C 0.788 176.960 176.094 0.130 0.000 1.039 108 V CA 0.009 62.311 62.300 0.003 0.000 1.055 108 V CB 0.751 32.423 31.823 -0.251 0.000 0.969 108 V HN 0.423 nan 8.190 nan 0.000 0.482 109 H N 5.114 124.036 119.070 -0.246 0.000 2.489 109 H HA 0.503 5.059 4.556 0.000 0.000 0.343 109 H C -0.835 174.159 175.328 -0.557 0.000 1.086 109 H CA -0.958 54.869 56.048 -0.368 0.000 1.198 109 H CB 1.975 31.459 29.762 -0.462 0.000 1.490 109 H HN 0.375 nan 8.280 nan 0.000 0.504 110 I N 4.300 124.659 120.570 -0.352 0.000 2.389 110 I HA 0.145 4.315 4.170 0.000 0.000 0.288 110 I C -1.002 174.985 176.117 -0.217 0.000 0.999 110 I CA -0.687 60.447 61.300 -0.276 0.000 1.129 110 I CB 0.892 38.879 38.000 -0.021 0.000 1.288 110 I HN 0.478 nan 8.210 nan 0.000 0.444 111 Y N 3.801 124.117 120.300 0.026 0.000 2.328 111 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 111 Y C 1.471 177.368 175.900 -0.005 0.000 0.966 111 Y CA -1.210 56.892 58.100 0.003 0.000 1.136 111 Y CB 1.639 40.096 38.460 -0.004 0.000 1.170 111 Y HN 0.628 nan 8.280 nan 0.000 0.470 112 T N -1.321 113.324 114.554 0.150 0.000 3.037 112 T HA 0.415 4.765 4.350 0.000 0.000 0.252 112 T C 0.893 175.600 174.700 0.011 0.000 1.073 112 T CA 0.273 62.419 62.100 0.076 0.000 1.091 112 T CB -0.054 68.852 68.868 0.064 0.000 0.935 112 T HN 0.579 nan 8.240 nan 0.000 0.488 113 A N 1.026 123.847 122.820 0.002 0.000 2.425 113 A HA 0.617 4.937 4.320 0.000 0.000 0.249 113 A C 0.382 177.801 177.584 -0.275 0.000 1.084 113 A CA -0.051 51.913 52.037 -0.123 0.000 0.781 113 A CB 0.240 19.182 19.000 -0.097 0.000 1.019 113 A HN 0.454 nan 8.150 nan 0.000 0.490 114 T N 0.588 114.848 114.554 -0.491 0.000 2.665 114 T HA 0.595 4.945 4.350 0.000 0.000 0.303 114 T C -1.445 172.791 174.700 -0.773 0.000 1.334 114 T CA -0.602 61.157 62.100 -0.568 0.000 1.011 114 T CB 0.933 69.545 68.868 -0.427 0.000 1.573 114 T HN 0.763 nan 8.240 nan 0.000 0.492 115 H N -0.097 118.827 119.070 -0.243 0.000 2.928 115 H HA 0.461 5.017 4.556 0.000 0.000 0.371 115 H C -2.577 172.794 175.328 0.073 0.000 1.186 115 H CA -1.415 54.581 56.048 -0.087 0.000 1.134 115 H CB 1.546 31.269 29.762 -0.065 0.000 1.824 115 H HN 0.388 nan 8.280 nan 0.000 0.554 116 P HA -0.010 nan 4.420 nan 0.000 0.268 116 P C 0.965 178.339 177.300 0.124 0.000 1.204 116 P CA -0.425 62.823 63.100 0.246 0.000 0.768 116 P CB 0.959 32.782 31.700 0.204 0.000 0.842 117 L N 1.549 122.805 121.223 0.055 0.000 2.191 117 L HA -0.095 4.245 4.340 0.000 0.000 0.212 117 L C 0.790 177.525 176.870 -0.225 0.000 1.103 117 L CA 1.425 56.198 54.840 -0.112 0.000 0.769 117 L CB -1.889 40.042 42.059 -0.213 0.000 0.908 117 L HN 0.489 nan 8.230 nan 0.000 0.438 118 H N -0.772 118.317 119.070 0.032 0.000 2.580 118 H HA 0.131 4.687 4.556 0.000 0.000 0.322 118 H C -1.326 174.004 175.328 0.003 0.000 1.082 118 H CA -1.475 54.581 56.048 0.014 0.000 1.383 118 H CB 0.456 30.225 29.762 0.012 0.000 1.450 118 H HN -0.116 nan 8.280 nan 0.000 0.505 119 P HA -0.238 nan 4.420 nan 0.000 0.214 119 P C 1.430 178.749 177.300 0.032 0.000 1.163 119 P CA 0.966 64.084 63.100 0.031 0.000 0.889 119 P CB 0.222 31.937 31.700 0.025 0.000 0.790 120 V N -0.134 119.809 119.914 0.048 0.000 2.287 120 V HA -0.254 3.866 4.120 0.000 0.000 0.248 120 V C 2.341 178.451 176.094 0.026 0.000 1.053 120 V CA 2.125 64.441 62.300 0.026 0.000 1.027 120 V CB -1.331 30.503 31.823 0.019 0.000 0.646 120 V HN 0.077 nan 8.190 nan 0.000 0.447 121 E N 0.015 120.244 120.200 0.049 0.000 2.077 121 E HA -0.217 4.133 4.350 0.000 0.000 0.193 121 E C 2.287 178.916 176.600 0.047 0.000 0.989 121 E CA 1.313 57.743 56.400 0.050 0.000 0.800 121 E CB -0.453 29.294 29.700 0.078 0.000 0.746 121 E HN 0.502 nan 8.360 nan 0.000 0.452 122 R N 0.458 120.983 120.500 0.042 0.000 2.120 122 R HA -0.057 4.283 4.340 0.000 0.000 0.234 122 R C 0.814 177.086 176.300 -0.047 0.000 1.123 122 R CA 1.251 57.351 56.100 0.000 0.000 0.975 122 R CB 0.058 30.326 30.300 -0.053 0.000 0.866 122 R HN 0.076 nan 8.270 nan 0.000 0.446 123 N N -0.337 118.344 118.700 -0.032 0.000 2.280 123 N HA -0.033 4.707 4.740 0.000 0.000 0.192 123 N C 0.757 176.254 175.510 -0.022 0.000 1.109 123 N CA 0.726 53.752 53.050 -0.041 0.000 0.855 123 N CB 0.906 39.373 38.487 -0.035 0.000 0.974 123 N HN 0.251 nan 8.380 nan 0.000 0.482 124 S N -0.843 114.852 115.700 -0.009 0.000 2.603 124 S HA 0.174 4.644 4.470 0.000 0.000 0.220 124 S C 1.466 176.063 174.600 -0.005 0.000 0.967 124 S CA 0.479 58.677 58.200 -0.003 0.000 0.920 124 S CB -0.164 63.038 63.200 0.005 0.000 0.773 124 S HN 0.337 nan 8.310 nan 0.000 0.529 125 G N 0.620 109.413 108.800 -0.011 0.000 2.179 125 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 125 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 125 G C -0.103 174.778 174.900 -0.031 0.000 0.977 125 G CA 0.301 45.394 45.100 -0.011 0.000 0.641 125 G HN 0.593 nan 8.290 nan 0.000 0.533 126 K N 0.662 121.039 120.400 -0.039 0.000 2.207 126 K HA 0.606 4.926 4.320 0.000 0.000 0.255 126 K C 0.038 176.573 176.600 -0.108 0.000 0.941 126 K CA -0.587 55.641 56.287 -0.098 0.000 0.825 126 K CB 1.558 34.033 32.500 -0.042 0.000 1.119 126 K HN 0.496 nan 8.250 nan 0.000 0.430 127 E N 1.344 121.339 120.200 -0.342 0.000 2.431 127 E HA 0.449 4.799 4.350 0.000 0.000 0.268 127 E C -1.111 175.371 176.600 -0.196 0.000 0.953 127 E CA -1.028 55.222 56.400 -0.250 0.000 0.810 127 E CB 1.710 31.186 29.700 -0.372 0.000 1.369 127 E HN 0.541 nan 8.360 nan 0.000 0.440 128 Y N -2.283 117.934 120.300 -0.138 0.000 2.728 128 Y HA 0.802 5.352 4.550 0.000 0.000 0.330 128 Y C -0.544 175.434 175.900 0.131 0.000 1.234 128 Y CA -1.059 57.103 58.100 0.104 0.000 1.070 128 Y CB 1.413 39.919 38.460 0.077 0.000 1.300 128 Y HN 0.663 nan 8.280 nan 0.000 0.467 129 G N 0.367 109.261 108.800 0.158 0.000 2.733 129 G HA2 0.705 4.665 3.960 0.000 0.000 0.288 129 G HA3 0.705 4.665 3.960 0.000 0.000 0.288 129 G C -2.145 172.827 174.900 0.120 0.000 1.373 129 G CA -1.565 43.538 45.100 0.005 0.000 0.895 129 G HN 0.598 nan 8.290 nan 0.000 0.479 130 K N 1.299 121.739 120.400 0.067 0.000 2.513 130 K HA 0.412 4.732 4.320 0.000 0.000 0.251 130 K C -2.780 173.862 176.600 0.070 0.000 0.939 130 K CA -1.612 54.733 56.287 0.097 0.000 0.793 130 K CB 3.281 35.844 32.500 0.105 0.000 1.241 130 K HN 0.304 nan 8.250 nan 0.000 0.431 131 P HA 0.107 nan 4.420 nan 0.000 0.272 131 P C -0.588 176.748 177.300 0.060 0.000 1.240 131 P CA -0.438 62.698 63.100 0.061 0.000 0.791 131 P CB 0.772 32.504 31.700 0.055 0.000 0.978 132 V N 1.448 121.399 119.914 0.062 0.000 2.656 132 V HA 0.426 4.546 4.120 0.000 0.000 0.307 132 V C 0.103 176.236 176.094 0.066 0.000 1.051 132 V CA -0.511 61.826 62.300 0.062 0.000 0.893 132 V CB 1.881 33.742 31.823 0.064 0.000 0.999 132 V HN 0.527 nan 8.190 nan 0.000 0.426 133 K N 5.027 125.464 120.400 0.062 0.000 2.397 133 K HA 0.709 5.029 4.320 0.000 0.000 0.253 133 K C -1.722 174.923 176.600 0.076 0.000 0.932 133 K CA -0.590 55.735 56.287 0.063 0.000 0.795 133 K CB 1.736 34.266 32.500 0.049 0.000 1.159 133 K HN 0.647 nan 8.250 nan 0.000 0.424 134 I N 3.579 124.204 120.570 0.093 0.000 2.466 134 I HA 0.285 4.455 4.170 0.000 0.000 0.289 134 I C 0.849 177.032 176.117 0.110 0.000 1.026 134 I CA -0.920 60.453 61.300 0.121 0.000 1.078 134 I CB 1.913 40.029 38.000 0.193 0.000 1.249 134 I HN 0.833 nan 8.210 nan 0.000 0.429 135 G N 5.520 114.382 108.800 0.104 0.000 2.468 135 G HA2 0.138 4.098 3.960 0.000 0.000 0.264 135 G HA3 0.138 4.098 3.960 0.000 0.000 0.264 135 G C -0.005 174.965 174.900 0.116 0.000 1.460 135 G CA -0.445 44.711 45.100 0.093 0.000 1.060 135 G HN 0.615 nan 8.290 nan 0.000 0.543 136 N N 0.827 119.593 118.700 0.109 0.000 2.489 136 N HA 0.157 4.897 4.740 0.000 0.000 0.284 136 N C -0.162 175.434 175.510 0.143 0.000 1.158 136 N CA -0.482 52.646 53.050 0.130 0.000 0.965 136 N CB 0.851 39.406 38.487 0.114 0.000 1.195 136 N HN 0.510 nan 8.380 nan 0.000 0.506 137 N N -1.539 117.266 118.700 0.175 0.000 2.708 137 N HA -0.154 4.586 4.740 0.000 0.000 0.249 137 N C -0.831 174.795 175.510 0.194 0.000 1.097 137 N CA 0.414 53.565 53.050 0.168 0.000 0.710 137 N CB -1.695 36.853 38.487 0.102 0.000 1.032 137 N HN 0.248 nan 8.380 nan 0.000 0.551 138 V N 0.380 120.432 119.914 0.230 0.000 2.461 138 V HA 0.233 4.353 4.120 0.000 0.000 0.275 138 V C 0.374 176.697 176.094 0.382 0.000 1.047 138 V CA -0.582 61.878 62.300 0.267 0.000 0.955 138 V CB 1.025 32.999 31.823 0.253 0.000 0.988 138 V HN 0.364 nan 8.190 nan 0.000 0.471 139 W N 6.506 127.891 121.300 0.140 0.000 2.318 139 W HA 0.628 5.288 4.660 0.000 0.000 0.315 139 W C -0.942 175.650 176.519 0.121 0.000 1.033 139 W CA -1.387 56.043 57.345 0.142 0.000 1.275 139 W CB 1.124 30.640 29.460 0.093 0.000 1.250 139 W HN 0.341 nan 8.180 nan 0.000 0.421 140 V N 7.786 127.851 119.914 0.251 0.000 2.364 140 V HA 0.525 4.645 4.120 0.000 0.000 0.272 140 V C 1.106 177.105 176.094 -0.159 0.000 1.036 140 V CA -0.524 61.725 62.300 -0.085 0.000 0.880 140 V CB 0.365 32.060 31.823 -0.213 0.000 0.991 140 V HN 0.694 nan 8.190 nan 0.000 0.460 141 G N 3.437 111.992 108.800 -0.409 0.000 2.636 141 G HA2 0.428 4.388 3.960 0.000 0.000 0.246 141 G HA3 0.428 4.388 3.960 0.000 0.000 0.246 141 G C 0.615 175.459 174.900 -0.093 0.000 1.216 141 G CA -0.003 44.930 45.100 -0.278 0.000 0.854 141 G HN 1.059 nan 8.290 nan 0.000 0.572 142 G N -1.370 107.431 108.800 0.002 0.000 2.305 142 G HA2 0.504 4.464 3.960 0.000 0.000 0.243 142 G HA3 0.504 4.464 3.960 0.000 0.000 0.243 142 G C 1.284 176.174 174.900 -0.018 0.000 1.288 142 G CA 0.757 45.877 45.100 0.034 0.000 0.901 142 G HN 1.989 nan 8.290 nan 0.000 0.516 143 G N 0.572 109.364 108.800 -0.014 0.000 2.168 143 G HA2 0.118 4.078 3.960 0.000 0.000 0.257 143 G HA3 0.118 4.078 3.960 0.000 0.000 0.257 143 G C 0.755 175.595 174.900 -0.100 0.000 0.997 143 G CA 0.666 45.734 45.100 -0.054 0.000 0.708 143 G HN 1.930 nan 8.290 nan 0.000 0.520 144 A N -0.662 122.086 122.820 -0.120 0.000 2.425 144 A HA 0.700 5.020 4.320 0.000 0.000 0.242 144 A C 0.443 177.924 177.584 -0.171 0.000 1.077 144 A CA 0.268 52.215 52.037 -0.150 0.000 0.781 144 A CB 0.448 19.337 19.000 -0.184 0.000 1.020 144 A HN 0.833 nan 8.150 nan 0.000 0.494 145 I N 1.319 121.794 120.570 -0.158 0.000 2.465 145 I HA 0.369 4.540 4.170 0.000 0.000 0.291 145 I C -0.776 175.243 176.117 -0.163 0.000 1.014 145 I CA -0.151 61.040 61.300 -0.181 0.000 1.093 145 I CB 1.754 39.698 38.000 -0.093 0.000 1.267 145 I HN 0.459 nan 8.210 nan 0.000 0.431 146 I N 5.844 126.280 120.570 -0.222 0.000 2.411 146 I HA 0.296 4.466 4.170 0.000 0.000 0.284 146 I C -0.297 175.771 176.117 -0.082 0.000 1.012 146 I CA -0.628 60.590 61.300 -0.135 0.000 1.119 146 I CB 1.218 39.134 38.000 -0.141 0.000 1.261 146 I HN 0.524 nan 8.210 nan 0.000 0.448 147 N N 7.250 125.955 118.700 0.008 0.000 2.424 147 N HA 0.331 5.071 4.740 0.000 0.000 0.257 147 N C -2.468 173.090 175.510 0.080 0.000 1.250 147 N CA -1.604 51.500 53.050 0.091 0.000 0.946 147 N CB 0.424 38.959 38.487 0.080 0.000 1.175 147 N HN 0.193 nan 8.380 nan 0.000 0.477 148 P HA 0.069 nan 4.420 nan 0.000 0.266 148 P C 0.702 178.037 177.300 0.059 0.000 1.195 148 P CA 0.749 63.889 63.100 0.067 0.000 0.768 148 P CB 0.350 32.064 31.700 0.023 0.000 0.838 149 G N 0.867 109.703 108.800 0.060 0.000 2.225 149 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 149 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 149 G C 0.246 175.176 174.900 0.050 0.000 0.988 149 G CA -0.039 45.097 45.100 0.060 0.000 0.625 149 G HN 0.553 nan 8.290 nan 0.000 0.527 150 V N 1.320 121.261 119.914 0.045 0.000 2.811 150 V HA 0.531 4.651 4.120 0.000 0.000 0.302 150 V C 0.716 176.833 176.094 0.039 0.000 1.063 150 V CA 0.695 63.017 62.300 0.036 0.000 1.088 150 V CB 1.633 33.471 31.823 0.025 0.000 0.982 150 V HN 0.402 nan 8.190 nan 0.000 0.485 151 S N 4.493 120.215 115.700 0.037 0.000 2.513 151 S HA 0.716 5.186 4.470 0.000 0.000 0.299 151 S C -0.656 173.968 174.600 0.041 0.000 1.087 151 S CA -0.429 57.796 58.200 0.042 0.000 1.012 151 S CB 1.455 64.678 63.200 0.039 0.000 1.044 151 S HN 0.494 nan 8.310 nan 0.000 0.485 152 I N 2.066 122.667 120.570 0.052 0.000 2.466 152 I HA 0.462 4.632 4.170 0.000 0.000 0.289 152 I C 0.733 176.888 176.117 0.063 0.000 1.026 152 I CA -0.604 60.729 61.300 0.054 0.000 1.078 152 I CB 1.853 39.891 38.000 0.063 0.000 1.249 152 I HN 0.725 nan 8.210 nan 0.000 0.429 153 G N 3.841 112.674 108.800 0.054 0.000 2.537 153 G HA2 0.213 4.173 3.960 0.000 0.000 0.273 153 G HA3 0.213 4.173 3.960 0.000 0.000 0.273 153 G C -0.390 174.551 174.900 0.067 0.000 1.189 153 G CA -0.506 44.627 45.100 0.055 0.000 0.881 153 G HN 0.576 nan 8.290 nan 0.000 0.535 154 D N 0.702 121.141 120.400 0.065 0.000 2.548 154 D HA -0.068 4.572 4.640 0.000 0.000 0.231 154 D C 0.658 177.004 176.300 0.076 0.000 1.142 154 D CA 0.628 54.672 54.000 0.073 0.000 0.866 154 D CB 0.367 41.203 40.800 0.060 0.000 1.190 154 D HN 0.478 nan 8.370 nan 0.000 0.469 155 N N -1.430 117.326 118.700 0.093 0.000 2.778 155 N HA -0.206 4.534 4.740 0.000 0.000 0.249 155 N C -0.186 175.387 175.510 0.105 0.000 1.069 155 N CA 1.138 54.246 53.050 0.097 0.000 0.831 155 N CB -1.596 36.933 38.487 0.071 0.000 1.142 155 N HN 0.579 nan 8.380 nan 0.000 0.573 156 A N 0.585 123.465 122.820 0.101 0.000 2.388 156 A HA 0.547 4.867 4.320 0.000 0.000 0.257 156 A C 0.642 178.286 177.584 0.100 0.000 1.095 156 A CA -0.017 52.068 52.037 0.080 0.000 0.791 156 A CB 1.065 20.101 19.000 0.060 0.000 1.029 156 A HN 0.570 nan 8.150 nan 0.000 0.489 157 V N 4.303 124.253 119.914 0.061 0.000 2.384 157 V HA 0.564 4.684 4.120 0.000 0.000 0.287 157 V C -0.662 175.350 176.094 -0.136 0.000 1.020 157 V CA -0.901 61.396 62.300 -0.005 0.000 0.850 157 V CB 1.035 32.889 31.823 0.053 0.000 0.987 157 V HN 0.614 nan 8.190 nan 0.000 0.436 158 I N 6.492 126.937 120.570 -0.209 0.000 2.301 158 I HA 0.467 4.637 4.170 0.000 0.000 0.292 158 I C 1.115 177.025 176.117 -0.345 0.000 1.046 158 I CA -0.033 61.135 61.300 -0.220 0.000 1.282 158 I CB 0.601 38.491 38.000 -0.183 0.000 1.409 158 I HN 0.871 nan 8.210 nan 0.000 0.484 159 A N 5.632 128.288 122.820 -0.273 0.000 2.492 159 A HA 0.236 4.556 4.320 0.000 0.000 0.236 159 A C 0.890 178.329 177.584 -0.242 0.000 1.078 159 A CA -0.143 51.726 52.037 -0.281 0.000 0.773 159 A CB 0.011 18.907 19.000 -0.172 0.000 1.023 159 A HN 0.863 nan 8.150 nan 0.000 0.504 160 S N 0.549 116.122 115.700 -0.211 0.000 2.560 160 S HA 0.441 4.911 4.470 0.000 0.000 0.284 160 S C 1.213 175.754 174.600 -0.099 0.000 1.327 160 S CA 0.235 58.354 58.200 -0.134 0.000 1.055 160 S CB 0.626 63.780 63.200 -0.076 0.000 0.868 160 S HN 2.583 nan 8.310 nan 0.000 0.506 161 G N 1.116 109.864 108.800 -0.087 0.000 2.184 161 G HA2 -0.077 3.883 3.960 0.000 0.000 0.264 161 G HA3 -0.077 3.883 3.960 0.000 0.000 0.264 161 G C 0.313 175.167 174.900 -0.077 0.000 0.975 161 G CA 0.072 45.128 45.100 -0.073 0.000 0.642 161 G HN 1.699 nan 8.290 nan 0.000 0.536 162 A N -0.147 122.616 122.820 -0.095 0.000 2.401 162 A HA 0.641 4.961 4.320 0.000 0.000 0.259 162 A C 0.454 177.991 177.584 -0.079 0.000 1.103 162 A CA 0.301 52.288 52.037 -0.085 0.000 0.789 162 A CB 1.037 19.977 19.000 -0.099 0.000 1.035 162 A HN 1.126 nan 8.150 nan 0.000 0.491 163 V N 4.341 124.221 119.914 -0.056 0.000 2.304 163 V HA 0.167 4.287 4.120 0.000 0.000 0.269 163 V C -0.056 176.018 176.094 -0.033 0.000 1.036 163 V CA -0.386 61.889 62.300 -0.041 0.000 0.840 163 V CB 0.866 32.677 31.823 -0.021 0.000 1.036 163 V HN 0.562 nan 8.190 nan 0.000 0.466 164 V N 5.263 125.152 119.914 -0.041 0.000 2.338 164 V HA 0.125 4.245 4.120 0.000 0.000 0.255 164 V C 1.493 177.581 176.094 -0.009 0.000 1.082 164 V CA 0.489 62.770 62.300 -0.031 0.000 0.951 164 V CB 0.697 32.492 31.823 -0.046 0.000 1.102 164 V HN 1.020 nan 8.190 nan 0.000 0.489 165 T N 1.435 115.989 114.554 0.000 0.000 3.057 165 T HA 0.186 4.536 4.350 0.000 0.000 0.254 165 T C 0.488 175.198 174.700 0.018 0.000 1.094 165 T CA 0.042 62.151 62.100 0.014 0.000 1.088 165 T CB 0.133 69.009 68.868 0.014 0.000 0.934 165 T HN 0.655 nan 8.240 nan 0.000 0.497 166 K N 0.092 120.499 120.400 0.013 0.000 2.469 166 K HA 0.619 4.939 4.320 0.000 0.000 0.268 166 K C -1.795 174.814 176.600 0.015 0.000 1.027 166 K CA -1.165 55.132 56.287 0.017 0.000 0.893 166 K CB 0.541 33.050 32.500 0.015 0.000 1.460 166 K HN -0.258 nan 8.250 nan 0.000 0.449 167 D N 0.535 120.946 120.400 0.019 0.000 2.419 167 D HA 0.141 4.781 4.640 0.000 0.000 0.236 167 D C -0.536 175.773 176.300 0.016 0.000 1.165 167 D CA -0.042 53.970 54.000 0.020 0.000 0.882 167 D CB 0.808 41.622 40.800 0.023 0.000 1.201 167 D HN 0.240 nan 8.370 nan 0.000 0.443 168 V N 4.089 124.014 119.914 0.018 0.000 2.407 168 V HA 0.290 4.410 4.120 0.000 0.000 0.291 168 V C -1.966 174.142 176.094 0.023 0.000 1.018 168 V CA -1.431 60.878 62.300 0.016 0.000 0.842 168 V CB 1.808 33.638 31.823 0.012 0.000 0.996 168 V HN 0.477 nan 8.190 nan 0.000 0.426 169 P HA 0.198 nan 4.420 nan 0.000 0.274 169 P C -0.515 176.803 177.300 0.030 0.000 1.256 169 P CA -0.583 62.531 63.100 0.024 0.000 0.795 169 P CB 0.636 32.348 31.700 0.020 0.000 1.038 170 N N 1.063 119.782 118.700 0.032 0.000 2.329 170 N HA -0.065 4.675 4.740 0.000 0.000 0.237 170 N C 0.745 176.277 175.510 0.035 0.000 1.258 170 N CA 0.503 53.575 53.050 0.037 0.000 0.866 170 N CB -0.844 37.664 38.487 0.035 0.000 1.102 170 N HN 0.431 nan 8.380 nan 0.000 0.440 171 N N -2.155 116.570 118.700 0.043 0.000 2.721 171 N HA -0.175 4.565 4.740 0.000 0.000 0.249 171 N C -0.657 174.874 175.510 0.035 0.000 1.072 171 N CA 0.766 53.841 53.050 0.042 0.000 0.710 171 N CB -1.281 37.227 38.487 0.035 0.000 0.993 171 N HN 0.440 nan 8.380 nan 0.000 0.547 172 V N -4.180 115.754 119.914 0.033 0.000 3.001 172 V HA 0.772 4.892 4.120 0.000 0.000 0.314 172 V C 0.368 176.472 176.094 0.017 0.000 1.099 172 V CA -0.876 61.437 62.300 0.022 0.000 0.989 172 V CB 2.633 34.464 31.823 0.014 0.000 1.040 172 V HN -0.149 nan 8.190 nan 0.000 0.434 173 V N 3.604 123.521 119.914 0.005 0.000 2.370 173 V HA 0.606 4.726 4.120 0.000 0.000 0.279 173 V C 0.245 176.320 176.094 -0.032 0.000 1.029 173 V CA -0.061 62.227 62.300 -0.020 0.000 0.870 173 V CB 1.262 33.073 31.823 -0.020 0.000 0.984 173 V HN 1.091 nan 8.190 nan 0.000 0.451 174 V N 2.637 122.521 119.914 -0.050 0.000 2.769 174 V HA 1.121 5.241 4.120 0.000 0.000 0.312 174 V C 0.180 176.231 176.094 -0.072 0.000 1.058 174 V CA -0.087 62.184 62.300 -0.049 0.000 0.952 174 V CB 1.543 33.343 31.823 -0.039 0.000 1.019 174 V HN 0.992 nan 8.190 nan 0.000 0.445 175 G N 0.322 109.087 108.800 -0.058 0.000 2.660 175 G HA2 0.868 4.829 3.960 0.000 0.000 0.290 175 G HA3 0.868 4.829 3.960 0.000 0.000 0.290 175 G C -0.150 174.722 174.900 -0.048 0.000 1.432 175 G CA 0.052 45.113 45.100 -0.065 0.000 0.807 175 G HN 2.276 nan 8.290 nan 0.000 0.485 176 G N -0.696 108.076 108.800 -0.047 0.000 2.685 176 G HA2 0.105 4.065 3.960 0.000 0.000 0.387 176 G HA3 0.105 4.065 3.960 0.000 0.000 0.387 176 G C -0.534 174.345 174.900 -0.034 0.000 1.324 176 G CA 0.004 45.083 45.100 -0.036 0.000 0.878 176 G HN 1.393 nan 8.290 nan 0.000 0.527 177 N N 0.889 119.574 118.700 -0.025 0.000 2.607 177 N HA 0.515 5.255 4.740 0.000 0.000 0.271 177 N C -2.019 173.483 175.510 -0.014 0.000 1.142 177 N CA -0.979 52.058 53.050 -0.021 0.000 0.810 177 N CB 1.346 39.820 38.487 -0.022 0.000 1.306 177 N HN 0.686 nan 8.380 nan 0.000 0.536 178 P HA 0.281 nan 4.420 nan 0.000 0.274 178 P C -0.628 176.663 177.300 -0.016 0.000 1.237 178 P CA -0.476 62.617 63.100 -0.011 0.000 0.793 178 P CB 1.114 32.812 31.700 -0.005 0.000 0.977 179 A N 2.002 124.809 122.820 -0.020 0.000 2.351 179 A HA 0.525 4.845 4.320 0.000 0.000 0.257 179 A C 0.371 177.943 177.584 -0.020 0.000 1.087 179 A CA -0.161 51.860 52.037 -0.027 0.000 0.798 179 A CB 0.106 19.084 19.000 -0.037 0.000 1.033 179 A HN 0.723 nan 8.150 nan 0.000 0.488 180 K N 0.081 120.468 120.400 -0.021 0.000 2.536 180 K HA 0.617 4.937 4.320 0.000 0.000 0.269 180 K C -1.425 175.165 176.600 -0.017 0.000 0.965 180 K CA -0.948 55.330 56.287 -0.015 0.000 0.860 180 K CB 1.291 33.785 32.500 -0.011 0.000 1.423 180 K HN 0.261 nan 8.250 nan 0.000 0.438 181 V N 2.862 122.770 119.914 -0.010 0.000 2.599 181 V HA 0.004 4.124 4.120 0.000 0.000 0.300 181 V C 1.019 177.107 176.094 -0.010 0.000 1.034 181 V CA 0.387 62.682 62.300 -0.009 0.000 1.115 181 V CB 0.132 31.954 31.823 -0.002 0.000 0.934 181 V HN 0.722 nan 8.190 nan 0.000 0.485 182 I N 3.445 124.007 120.570 -0.012 0.000 3.616 182 I HA 0.205 4.375 4.170 0.000 0.000 0.296 182 I C 0.815 176.930 176.117 -0.003 0.000 1.226 182 I CA 0.419 61.712 61.300 -0.011 0.000 1.394 182 I CB 0.305 38.294 38.000 -0.018 0.000 1.171 182 I HN 0.740 nan 8.210 nan 0.000 0.442 183 K N 0.852 121.252 120.400 -0.000 0.000 2.597 183 K HA 0.361 4.681 4.320 0.000 0.000 0.282 183 K C -0.943 175.663 176.600 0.012 0.000 0.975 183 K CA -0.728 55.563 56.287 0.007 0.000 0.867 183 K CB 1.625 34.131 32.500 0.011 0.000 1.465 183 K HN -0.070 nan 8.250 nan 0.000 0.417 184 T N 0.039 114.602 114.554 0.015 0.000 2.918 184 T HA 0.611 4.961 4.350 0.000 0.000 0.283 184 T C 0.385 175.100 174.700 0.024 0.000 1.001 184 T CA -0.829 61.282 62.100 0.018 0.000 1.041 184 T CB 0.633 69.511 68.868 0.016 0.000 1.028 184 T HN 0.496 nan 8.240 nan 0.000 0.511 185 I N 1.286 121.873 120.570 0.029 0.000 2.530 185 I HA 0.350 4.520 4.170 0.000 0.000 0.297 185 I C -0.477 175.657 176.117 0.029 0.000 1.011 185 I CA -1.133 60.187 61.300 0.034 0.000 1.107 185 I CB 2.085 40.113 38.000 0.048 0.000 1.285 185 I HN 0.702 nan 8.210 nan 0.000 0.436 186 E N 4.693 124.908 120.200 0.026 0.000 2.989 186 E HA 0.446 4.796 4.350 0.000 0.000 0.224 186 E C -0.652 175.958 176.600 0.018 0.000 1.175 186 E CA -0.304 56.108 56.400 0.020 0.000 1.300 186 E CB 0.647 30.357 29.700 0.017 0.000 1.422 186 E HN 0.452 nan 8.360 nan 0.000 0.439 187 E N 0.000 120.212 120.200 0.020 0.000 2.725 187 E HA 0.000 4.350 4.350 0.000 0.000 0.291 187 E CA 0.000 56.410 56.400 0.016 0.000 0.976 187 E CB 0.000 29.708 29.700 0.014 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440