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 2q0t_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTQTTPQPD PSRLRDELVR LHGKASPEWD SLVRLDPRFV DAYLKFAGVP DATA SEQUENCE QRRNHLDDKT RAFIALAADA CATQLYAPGV ARHIERALSF GATREELIEV DATA SEQUENCE LELVSTIGIH TSNVGVPVLL EVLEEEGLRK GAPPLDERRQ KLKAEFETNR DATA SEQUENCE GYWHPTWEGL LELDPDLFEA YVEFSSVPWR TGVLSPKIKE FXYCAFDASA DATA SEQUENCE THLYVPGLKL HIRNALRYGA TAEELXELLE IVSVTGIHGA ELGAPLLEAA DATA SEQUENCE LKRSGAAA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 Q N 0.913 120.718 119.800 0.007 0.000 2.417 3 Q HA 0.502 4.843 4.340 0.002 0.000 0.241 3 Q C 0.157 176.164 176.000 0.011 0.000 1.008 3 Q CA -0.591 55.217 55.803 0.008 0.000 0.901 3 Q CB 0.135 28.877 28.738 0.007 0.000 1.259 3 Q HN 0.848 nan 8.270 nan 0.000 0.489 4 T N -0.006 114.555 114.554 0.012 0.000 2.888 4 T HA 0.160 4.511 4.350 0.002 0.000 0.301 4 T C 0.508 175.217 174.700 0.016 0.000 1.001 4 T CA -0.234 61.876 62.100 0.016 0.000 1.147 4 T CB 0.473 69.352 68.868 0.018 0.000 0.931 4 T HN 0.716 nan 8.240 nan 0.000 0.541 5 T N 1.619 116.184 114.554 0.018 0.000 2.748 5 T HA 0.379 4.731 4.350 0.002 0.000 0.304 5 T C -2.290 172.422 174.700 0.020 0.000 1.041 5 T CA -1.401 60.710 62.100 0.018 0.000 1.033 5 T CB -0.746 68.133 68.868 0.019 0.000 0.995 5 T HN 0.512 nan 8.240 nan 0.000 0.536 6 P HA 0.110 nan 4.420 nan 0.000 0.267 6 P C -0.017 177.298 177.300 0.024 0.000 1.200 6 P CA -0.314 62.798 63.100 0.019 0.000 0.772 6 P CB 0.292 32.001 31.700 0.016 0.000 0.855 7 Q N 2.872 122.688 119.800 0.026 0.000 2.315 7 Q HA 0.092 4.434 4.340 0.002 0.000 0.289 7 Q C -1.805 174.215 176.000 0.032 0.000 1.044 7 Q CA -0.724 55.097 55.803 0.032 0.000 0.920 7 Q CB -0.437 28.319 28.738 0.030 0.000 1.214 7 Q HN 0.391 nan 8.270 nan 0.000 0.392 8 P HA 0.107 nan 4.420 nan 0.000 0.282 8 P C -0.805 176.519 177.300 0.040 0.000 1.249 8 P CA -0.470 62.654 63.100 0.039 0.000 0.806 8 P CB 0.734 32.464 31.700 0.050 0.000 0.984 9 D N 2.876 123.296 120.400 0.033 0.000 2.343 9 D HA 0.113 4.754 4.640 0.002 0.000 0.255 9 D C -1.524 174.800 176.300 0.040 0.000 1.187 9 D CA -1.907 52.112 54.000 0.032 0.000 0.875 9 D CB 0.656 41.470 40.800 0.024 0.000 1.136 9 D HN 0.089 nan 8.370 nan 0.000 0.469 10 P HA -0.115 nan 4.420 nan 0.000 0.216 10 P C 1.122 178.451 177.300 0.049 0.000 1.150 10 P CA 0.815 63.948 63.100 0.055 0.000 0.837 10 P CB 0.240 31.972 31.700 0.054 0.000 0.786 11 S N -0.491 115.232 115.700 0.037 0.000 2.368 11 S HA -0.187 4.284 4.470 0.002 0.000 0.225 11 S C 2.047 176.662 174.600 0.025 0.000 1.030 11 S CA 1.214 59.432 58.200 0.031 0.000 0.999 11 S CB -0.671 62.544 63.200 0.024 0.000 0.844 11 S HN 0.173 nan 8.310 nan 0.000 0.459 12 R N 1.123 121.636 120.500 0.022 0.000 2.083 12 R HA -0.061 4.281 4.340 0.002 0.000 0.237 12 R C 2.146 178.454 176.300 0.013 0.000 1.137 12 R CA 1.259 57.367 56.100 0.013 0.000 0.951 12 R CB -0.453 29.854 30.300 0.012 0.000 0.851 12 R HN 0.354 nan 8.270 nan 0.000 0.434 13 L N 0.217 121.457 121.223 0.030 0.000 2.012 13 L HA -0.179 4.162 4.340 0.002 0.000 0.210 13 L C 2.845 179.735 176.870 0.032 0.000 1.073 13 L CA 1.620 56.483 54.840 0.039 0.000 0.748 13 L CB -0.517 41.590 42.059 0.078 0.000 0.891 13 L HN 0.243 nan 8.230 nan 0.000 0.431 14 R N -0.032 120.496 120.500 0.047 0.000 2.081 14 R HA -0.158 4.184 4.340 0.002 0.000 0.235 14 R C 1.970 178.277 176.300 0.013 0.000 1.131 14 R CA 1.570 57.699 56.100 0.048 0.000 0.960 14 R CB -0.455 29.881 30.300 0.059 0.000 0.856 14 R HN 0.384 nan 8.270 nan 0.000 0.436 15 D N 0.693 121.096 120.400 0.005 0.000 2.116 15 D HA -0.177 4.464 4.640 0.002 0.000 0.193 15 D C 1.688 177.967 176.300 -0.036 0.000 0.998 15 D CA 1.342 55.336 54.000 -0.010 0.000 0.836 15 D CB -0.170 40.626 40.800 -0.006 0.000 0.951 15 D HN 0.355 nan 8.370 nan 0.000 0.449 16 E N -0.161 120.010 120.200 -0.048 0.000 2.150 16 E HA -0.070 4.281 4.350 0.002 0.000 0.193 16 E C 2.298 178.804 176.600 -0.157 0.000 0.985 16 E CA 0.210 56.558 56.400 -0.086 0.000 0.814 16 E CB 0.023 29.676 29.700 -0.078 0.000 0.752 16 E HN 0.265 nan 8.360 nan 0.000 0.466 17 L N 0.182 121.304 121.223 -0.168 0.000 2.109 17 L HA -0.137 4.205 4.340 0.002 0.000 0.207 17 L C 2.344 179.066 176.870 -0.248 0.000 1.086 17 L CA 0.472 55.109 54.840 -0.338 0.000 0.760 17 L CB -0.113 41.819 42.059 -0.211 0.000 0.910 17 L HN 0.029 nan 8.230 nan 0.000 0.437 18 V N -0.427 119.430 119.914 -0.095 0.000 2.343 18 V HA -0.302 3.819 4.120 0.002 0.000 0.247 18 V C 2.878 178.947 176.094 -0.043 0.000 1.051 18 V CA 1.768 64.046 62.300 -0.038 0.000 1.036 18 V CB -0.675 31.142 31.823 -0.009 0.000 0.654 18 V HN 0.341 nan 8.190 nan 0.000 0.451 19 R N -0.615 119.850 120.500 -0.059 0.000 2.073 19 R HA -0.073 4.268 4.340 0.002 0.000 0.234 19 R C 2.107 178.387 176.300 -0.033 0.000 1.134 19 R CA 1.577 57.655 56.100 -0.037 0.000 0.952 19 R CB -1.210 29.064 30.300 -0.043 0.000 0.850 19 R HN 0.580 nan 8.270 nan 0.000 0.433 20 L N 0.020 121.172 121.223 -0.118 0.000 2.023 20 L HA -0.011 4.330 4.340 0.002 0.000 0.205 20 L C 1.988 178.870 176.870 0.020 0.000 1.073 20 L CA 1.964 56.733 54.840 -0.118 0.000 0.745 20 L CB -0.526 41.345 42.059 -0.314 0.000 0.900 20 L HN 0.410 nan 8.230 nan 0.000 0.435 21 H N -1.652 117.382 119.070 -0.059 0.000 2.544 21 H HA 0.233 4.790 4.556 0.002 0.000 0.269 21 H C 1.615 176.908 175.328 -0.058 0.000 0.970 21 H CA 0.332 56.341 56.048 -0.065 0.000 1.219 21 H CB 0.297 29.989 29.762 -0.117 0.000 1.421 21 H HN 0.559 nan 8.280 nan 0.000 0.555 22 G N 0.715 109.553 108.800 0.063 0.000 2.336 22 G HA2 -0.272 3.690 3.960 0.002 0.000 0.233 22 G HA3 -0.272 3.690 3.960 0.002 0.000 0.233 22 G C 0.186 175.089 174.900 0.005 0.000 1.053 22 G CA 0.284 45.385 45.100 0.002 0.000 0.625 22 G HN 0.364 nan 8.290 nan 0.000 0.511 23 K N -0.115 120.307 120.400 0.037 0.000 2.551 23 K HA 0.687 5.008 4.320 0.002 0.000 0.269 23 K C 0.061 176.708 176.600 0.078 0.000 0.949 23 K CA -0.428 55.881 56.287 0.036 0.000 0.849 23 K CB 2.156 34.668 32.500 0.019 0.000 1.411 23 K HN 0.824 nan 8.250 nan 0.000 0.432 24 A N 1.233 124.097 122.820 0.072 0.000 2.520 24 A HA 0.343 4.664 4.320 0.002 0.000 0.235 24 A C -0.078 177.585 177.584 0.131 0.000 1.065 24 A CA 0.331 52.433 52.037 0.109 0.000 0.764 24 A CB -0.085 18.964 19.000 0.082 0.000 1.002 24 A HN 0.678 nan 8.150 nan 0.000 0.502 25 S N 1.137 116.955 115.700 0.197 0.000 2.546 25 S HA 0.671 5.142 4.470 0.002 0.000 0.274 25 S C -2.497 172.204 174.600 0.169 0.000 1.121 25 S CA -1.115 57.194 58.200 0.182 0.000 0.887 25 S CB 1.955 65.299 63.200 0.241 0.000 1.094 25 S HN 0.345 nan 8.310 nan 0.000 0.474 26 P HA -0.152 nan 4.420 nan 0.000 0.216 26 P C 1.520 178.840 177.300 0.033 0.000 1.150 26 P CA 1.408 64.543 63.100 0.059 0.000 0.837 26 P CB -0.027 31.689 31.700 0.027 0.000 0.786 27 E N -0.808 119.398 120.200 0.009 0.000 2.150 27 E HA -0.191 4.160 4.350 0.002 0.000 0.193 27 E C 1.755 178.174 176.600 -0.301 0.000 0.985 27 E CA 1.161 57.479 56.400 -0.136 0.000 0.814 27 E CB -1.246 28.357 29.700 -0.161 0.000 0.752 27 E HN 0.347 nan 8.360 nan 0.000 0.466 28 W N 1.842 123.182 121.300 0.066 0.000 2.523 28 W HA 0.027 4.688 4.660 0.002 0.000 0.278 28 W C 1.864 178.425 176.519 0.071 0.000 1.236 28 W CA 0.656 58.052 57.345 0.085 0.000 1.306 28 W CB 0.157 29.713 29.460 0.161 0.000 1.101 28 W HN -0.001 nan 8.180 nan 0.000 0.577 29 D N -0.179 120.348 120.400 0.211 0.000 2.104 29 D HA -0.175 4.466 4.640 0.002 0.000 0.194 29 D C 2.142 178.484 176.300 0.071 0.000 0.994 29 D CA 1.804 55.882 54.000 0.130 0.000 0.830 29 D CB -0.785 40.072 40.800 0.096 0.000 0.959 29 D HN -0.026 nan 8.370 nan 0.000 0.452 30 S N 0.220 115.929 115.700 0.015 0.000 2.353 30 S HA -0.100 4.371 4.470 0.002 0.000 0.222 30 S C 2.195 176.779 174.600 -0.027 0.000 1.035 30 S CA 0.596 58.783 58.200 -0.022 0.000 1.025 30 S CB -0.318 62.842 63.200 -0.066 0.000 0.902 30 S HN 0.229 nan 8.310 nan 0.000 0.440 31 L N 1.029 122.206 121.223 -0.077 0.000 2.083 31 L HA -0.099 4.242 4.340 0.002 0.000 0.209 31 L C 2.298 179.224 176.870 0.093 0.000 1.083 31 L CA 0.785 55.595 54.840 -0.051 0.000 0.752 31 L CB -0.576 41.327 42.059 -0.260 0.000 0.899 31 L HN 0.194 nan 8.230 nan 0.000 0.433 32 V N -0.311 119.686 119.914 0.138 0.000 2.343 32 V HA -0.269 3.852 4.120 0.002 0.000 0.247 32 V C 2.585 178.737 176.094 0.096 0.000 1.051 32 V CA 1.691 64.080 62.300 0.148 0.000 1.036 32 V CB -0.593 31.322 31.823 0.154 0.000 0.654 32 V HN 0.418 nan 8.190 nan 0.000 0.451 33 R N -0.490 120.051 120.500 0.067 0.000 2.092 33 R HA -0.049 4.292 4.340 0.002 0.000 0.231 33 R C 2.238 178.559 176.300 0.035 0.000 1.119 33 R CA 1.253 57.380 56.100 0.045 0.000 0.970 33 R CB -0.317 30.001 30.300 0.029 0.000 0.864 33 R HN 0.423 nan 8.270 nan 0.000 0.440 34 L N -0.432 120.808 121.223 0.029 0.000 2.095 34 L HA -0.010 4.331 4.340 0.002 0.000 0.204 34 L C 0.414 177.303 176.870 0.031 0.000 1.080 34 L CA 0.782 55.629 54.840 0.011 0.000 0.759 34 L CB 0.135 42.182 42.059 -0.020 0.000 0.914 34 L HN 0.068 nan 8.230 nan 0.000 0.439 35 D N -2.004 118.442 120.400 0.078 0.000 2.474 35 D HA 0.140 4.781 4.640 0.002 0.000 0.234 35 D C -2.119 174.291 176.300 0.183 0.000 1.323 35 D CA -1.245 52.825 54.000 0.117 0.000 0.915 35 D CB 1.195 42.057 40.800 0.103 0.000 1.487 35 D HN -0.238 nan 8.370 nan 0.000 0.524 36 P HA -0.102 nan 4.420 nan 0.000 0.216 36 P C 1.366 178.757 177.300 0.151 0.000 1.150 36 P CA 0.988 64.172 63.100 0.140 0.000 0.843 36 P CB 0.381 32.139 31.700 0.096 0.000 0.787 37 R N -1.915 118.674 120.500 0.148 0.000 2.081 37 R HA -0.127 4.214 4.340 0.002 0.000 0.235 37 R C 2.250 178.672 176.300 0.202 0.000 1.131 37 R CA 1.238 57.425 56.100 0.145 0.000 0.960 37 R CB -1.069 29.304 30.300 0.122 0.000 0.856 37 R HN 0.190 nan 8.270 nan 0.000 0.436 38 F N 1.297 121.303 119.950 0.093 0.000 2.102 38 F HA -0.195 4.333 4.527 0.002 0.000 0.298 38 F C 2.061 177.989 175.800 0.214 0.000 1.105 38 F CA 1.240 59.314 58.000 0.124 0.000 1.239 38 F CB -0.387 38.667 39.000 0.090 0.000 0.991 38 F HN -0.287 nan 8.300 nan 0.000 0.474 39 V N 0.341 120.388 119.914 0.221 0.000 2.332 39 V HA -0.323 3.798 4.120 0.002 0.000 0.248 39 V C 2.215 178.408 176.094 0.165 0.000 1.055 39 V CA 2.265 64.707 62.300 0.237 0.000 1.038 39 V CB -0.810 31.214 31.823 0.334 0.000 0.651 39 V HN 0.311 nan 8.190 nan 0.000 0.450 40 D N 0.180 120.649 120.400 0.116 0.000 2.104 40 D HA -0.158 4.483 4.640 0.002 0.000 0.194 40 D C 2.169 178.491 176.300 0.035 0.000 0.994 40 D CA 1.696 55.736 54.000 0.067 0.000 0.830 40 D CB -0.192 40.644 40.800 0.061 0.000 0.959 40 D HN 0.383 nan 8.370 nan 0.000 0.452 41 A N -0.552 122.285 122.820 0.030 0.000 1.902 41 A HA -0.204 4.117 4.320 0.002 0.000 0.217 41 A C 2.269 179.861 177.584 0.013 0.000 1.181 41 A CA 1.649 53.690 52.037 0.006 0.000 0.623 41 A CB -1.275 17.728 19.000 0.005 0.000 0.818 41 A HN 0.492 nan 8.150 nan 0.000 0.443 42 Y N 0.596 120.803 120.300 -0.155 0.000 2.128 42 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 42 Y C 1.895 177.780 175.900 -0.026 0.000 1.154 42 Y CA 1.950 60.008 58.100 -0.071 0.000 1.149 42 Y CB -0.446 37.941 38.460 -0.121 0.000 0.976 42 Y HN 0.215 nan 8.280 nan 0.000 0.505 43 L N 0.192 121.291 121.223 -0.207 0.000 2.046 43 L HA -0.254 4.087 4.340 0.002 0.000 0.208 43 L C 2.498 179.214 176.870 -0.256 0.000 1.077 43 L CA 1.919 56.563 54.840 -0.326 0.000 0.747 43 L CB -0.519 41.456 42.059 -0.141 0.000 0.896 43 L HN 0.173 nan 8.230 nan 0.000 0.432 44 K N -0.858 119.471 120.400 -0.119 0.000 2.057 44 K HA -0.196 4.125 4.320 0.002 0.000 0.207 44 K C 2.090 178.678 176.600 -0.021 0.000 1.049 44 K CA 1.396 57.647 56.287 -0.060 0.000 0.931 44 K CB -0.316 32.176 32.500 -0.013 0.000 0.714 44 K HN 0.073 nan 8.250 nan 0.000 0.440 45 F N 1.791 121.625 119.950 -0.192 0.000 2.102 45 F HA -0.122 4.406 4.527 0.002 0.000 0.298 45 F C 2.108 177.775 175.800 -0.220 0.000 1.105 45 F CA 1.344 59.244 58.000 -0.166 0.000 1.239 45 F CB -0.573 38.355 39.000 -0.120 0.000 0.991 45 F HN -0.042 nan 8.300 nan 0.000 0.474 46 A N -0.490 122.030 122.820 -0.500 0.000 2.119 46 A HA 0.168 4.489 4.320 0.002 0.000 0.216 46 A C 2.289 179.655 177.584 -0.364 0.000 1.152 46 A CA 1.090 52.781 52.037 -0.577 0.000 0.708 46 A CB -1.446 17.070 19.000 -0.808 0.000 0.805 46 A HN 0.475 nan 8.150 nan 0.000 0.460 47 G N -0.976 107.652 108.800 -0.287 0.000 2.939 47 G HA2 0.190 4.151 3.960 0.002 0.000 0.210 47 G HA3 0.190 4.151 3.960 0.002 0.000 0.210 47 G C 1.245 176.066 174.900 -0.132 0.000 1.160 47 G CA 0.773 45.758 45.100 -0.192 0.000 0.770 47 G HN 0.216 nan 8.290 nan 0.000 0.543 48 V N 2.028 121.872 119.914 -0.116 0.000 2.250 48 V HA -0.174 3.947 4.120 0.002 0.000 0.250 48 V C 0.499 176.550 176.094 -0.072 0.000 1.060 48 V CA 2.380 64.637 62.300 -0.071 0.000 1.030 48 V CB -1.282 30.518 31.823 -0.038 0.000 0.643 48 V HN 0.256 nan 8.190 nan 0.000 0.445 49 P HA -0.225 nan 4.420 nan 0.000 0.214 49 P C 1.981 179.230 177.300 -0.085 0.000 1.163 49 P CA 1.904 64.954 63.100 -0.084 0.000 0.889 49 P CB -0.203 31.429 31.700 -0.115 0.000 0.790 50 Q N -0.656 119.082 119.800 -0.103 0.000 2.124 50 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 50 Q C 2.454 178.398 176.000 -0.094 0.000 0.977 50 Q CA 1.740 57.478 55.803 -0.108 0.000 0.850 50 Q CB -0.799 27.875 28.738 -0.108 0.000 0.901 50 Q HN 0.202 nan 8.270 nan 0.000 0.429 51 R N -0.817 119.635 120.500 -0.080 0.000 2.066 51 R HA 0.005 4.346 4.340 0.002 0.000 0.232 51 R C 2.602 178.863 176.300 -0.065 0.000 1.131 51 R CA 1.630 57.690 56.100 -0.067 0.000 0.955 51 R CB -0.058 30.210 30.300 -0.054 0.000 0.851 51 R HN 0.313 nan 8.270 nan 0.000 0.432 52 R N -0.199 120.272 120.500 -0.047 0.000 2.075 52 R HA -0.022 4.319 4.340 0.002 0.000 0.226 52 R C 0.599 176.812 176.300 -0.144 0.000 1.114 52 R CA 0.871 56.950 56.100 -0.035 0.000 0.972 52 R CB -0.270 30.081 30.300 0.084 0.000 0.869 52 R HN 0.221 nan 8.270 nan 0.000 0.437 53 N N 0.175 118.810 118.700 -0.108 0.000 2.738 53 N HA -0.196 4.545 4.740 0.002 0.000 0.249 53 N C 0.058 175.438 175.510 -0.216 0.000 1.047 53 N CA 0.442 53.404 53.050 -0.147 0.000 0.707 53 N CB -1.248 37.147 38.487 -0.152 0.000 0.937 53 N HN 0.463 nan 8.380 nan 0.000 0.545 54 H N -0.956 118.084 119.070 -0.050 0.000 2.470 54 H HA 0.123 4.680 4.556 0.002 0.000 0.289 54 H C 0.733 176.050 175.328 -0.018 0.000 1.033 54 H CA 0.792 56.823 56.048 -0.028 0.000 1.331 54 H CB 0.530 30.279 29.762 -0.021 0.000 1.414 54 H HN 0.310 nan 8.280 nan 0.000 0.545 55 L N 1.707 122.962 121.223 0.052 0.000 2.334 55 L HA 0.183 4.524 4.340 0.002 0.000 0.270 55 L C 0.078 176.917 176.870 -0.052 0.000 1.018 55 L CA -1.179 53.672 54.840 0.018 0.000 0.811 55 L CB 1.601 43.646 42.059 -0.024 0.000 1.271 55 L HN 0.138 nan 8.230 nan 0.000 0.443 56 D N -1.422 118.942 120.400 -0.060 0.000 2.423 56 D HA 0.075 4.717 4.640 0.002 0.000 0.255 56 D C 0.258 176.413 176.300 -0.242 0.000 1.174 56 D CA -0.529 53.386 54.000 -0.142 0.000 1.008 56 D CB 0.727 41.456 40.800 -0.118 0.000 1.101 56 D HN 0.336 nan 8.370 nan 0.000 0.516 57 D N -0.615 119.532 120.400 -0.420 0.000 2.123 57 D HA -0.180 4.461 4.640 0.002 0.000 0.196 57 D C 1.633 177.588 176.300 -0.575 0.000 0.992 57 D CA 1.261 54.815 54.000 -0.743 0.000 0.833 57 D CB -0.082 39.793 40.800 -1.541 0.000 0.954 57 D HN 0.561 nan 8.370 nan 0.000 0.455 58 K N 0.151 120.305 120.400 -0.410 0.000 2.026 58 K HA -0.115 4.206 4.320 0.002 0.000 0.208 58 K C 1.910 178.188 176.600 -0.537 0.000 1.048 58 K CA 1.528 57.615 56.287 -0.334 0.000 0.929 58 K CB -0.022 32.319 32.500 -0.266 0.000 0.713 58 K HN -0.011 nan 8.250 nan 0.000 0.439 59 T N 0.775 115.180 114.554 -0.248 0.000 2.788 59 T HA -0.077 4.274 4.350 0.002 0.000 0.268 59 T C 1.773 176.460 174.700 -0.022 0.000 1.044 59 T CA 1.181 63.272 62.100 -0.015 0.000 1.139 59 T CB -0.136 68.815 68.868 0.139 0.000 0.867 59 T HN 0.309 nan 8.240 nan 0.000 0.454 60 R N 0.907 121.345 120.500 -0.103 0.000 2.115 60 R HA 0.079 4.420 4.340 0.002 0.000 0.230 60 R C 2.807 179.065 176.300 -0.070 0.000 1.111 60 R CA 1.141 57.183 56.100 -0.095 0.000 0.976 60 R CB -0.402 29.823 30.300 -0.124 0.000 0.870 60 R HN 0.360 nan 8.270 nan 0.000 0.445 61 A N 0.928 123.717 122.820 -0.052 0.000 1.898 61 A HA -0.140 4.181 4.320 0.002 0.000 0.216 61 A C 1.779 179.396 177.584 0.055 0.000 1.181 61 A CA 1.117 53.168 52.037 0.024 0.000 0.620 61 A CB -0.507 18.574 19.000 0.136 0.000 0.819 61 A HN 0.141 nan 8.150 nan 0.000 0.442 62 F N 0.111 120.100 119.950 0.065 0.000 2.095 62 F HA -0.136 4.392 4.527 0.002 0.000 0.298 62 F C 2.172 177.984 175.800 0.020 0.000 1.104 62 F CA 0.738 58.767 58.000 0.049 0.000 1.232 62 F CB -0.984 38.053 39.000 0.062 0.000 0.987 62 F HN 0.116 nan 8.300 nan 0.000 0.475 63 I N -0.161 120.517 120.570 0.179 0.000 2.179 63 I HA -0.317 3.855 4.170 0.002 0.000 0.242 63 I C 2.599 178.718 176.117 0.004 0.000 1.088 63 I CA 1.360 62.701 61.300 0.069 0.000 1.357 63 I CB -0.740 37.244 38.000 -0.027 0.000 1.051 63 I HN 0.090 nan 8.210 nan 0.000 0.409 64 A N 0.456 123.205 122.820 -0.118 0.000 1.933 64 A HA -0.204 4.117 4.320 0.002 0.000 0.218 64 A C 2.226 179.722 177.584 -0.146 0.000 1.175 64 A CA 1.429 53.283 52.037 -0.305 0.000 0.628 64 A CB -0.751 17.713 19.000 -0.893 0.000 0.814 64 A HN 0.385 nan 8.150 nan 0.000 0.444 65 L N -0.025 121.197 121.223 -0.001 0.000 1.989 65 L HA -0.103 4.238 4.340 0.002 0.000 0.211 65 L C 2.668 179.624 176.870 0.144 0.000 1.071 65 L CA 2.383 57.324 54.840 0.167 0.000 0.749 65 L CB -1.004 41.187 42.059 0.221 0.000 0.890 65 L HN 0.340 nan 8.230 nan 0.000 0.431 66 A N -0.422 122.478 122.820 0.133 0.000 1.908 66 A HA -0.145 4.176 4.320 0.002 0.000 0.218 66 A C 2.421 180.107 177.584 0.169 0.000 1.181 66 A CA 2.027 54.150 52.037 0.145 0.000 0.627 66 A CB -1.280 17.821 19.000 0.169 0.000 0.818 66 A HN 0.616 nan 8.150 nan 0.000 0.445 67 A N -0.873 122.041 122.820 0.158 0.000 2.067 67 A HA -0.100 4.221 4.320 0.002 0.000 0.219 67 A C 1.623 179.334 177.584 0.211 0.000 1.158 67 A CA 1.867 54.011 52.037 0.178 0.000 0.661 67 A CB -0.326 18.753 19.000 0.131 0.000 0.801 67 A HN 0.457 nan 8.150 nan 0.000 0.452 68 D N -1.098 119.435 120.400 0.222 0.000 2.324 68 D HA 0.241 4.882 4.640 0.002 0.000 0.212 68 D C 2.031 178.427 176.300 0.160 0.000 0.984 68 D CA 1.042 55.196 54.000 0.257 0.000 0.885 68 D CB -0.069 40.930 40.800 0.333 0.000 0.996 68 D HN 0.353 nan 8.370 nan 0.000 0.505 69 A N 0.684 123.573 122.820 0.116 0.000 2.021 69 A HA 0.024 4.345 4.320 0.002 0.000 0.216 69 A C 1.413 179.002 177.584 0.008 0.000 1.163 69 A CA 0.250 52.318 52.037 0.052 0.000 0.676 69 A CB -0.770 18.254 19.000 0.039 0.000 0.818 69 A HN 0.437 nan 8.150 nan 0.000 0.453 70 C N -1.415 117.894 119.300 0.015 0.000 2.665 70 C HA 0.516 4.977 4.460 0.002 0.000 0.416 70 C C 1.937 176.878 174.990 -0.081 0.000 1.305 70 C CA -0.636 58.331 59.018 -0.086 0.000 1.903 70 C CB -0.225 27.481 27.740 -0.056 0.000 2.704 70 C HN 0.694 nan 8.230 nan 0.000 0.629 71 A N 2.761 125.486 122.820 -0.158 0.000 2.024 71 A HA -0.096 4.225 4.320 0.002 0.000 0.220 71 A C 2.220 179.756 177.584 -0.080 0.000 1.164 71 A CA 2.396 54.362 52.037 -0.118 0.000 0.643 71 A CB -1.232 17.676 19.000 -0.154 0.000 0.806 71 A HN 1.325 nan 8.150 nan 0.000 0.451 72 T N -3.799 110.699 114.554 -0.092 0.000 3.085 72 T HA 0.048 4.399 4.350 0.002 0.000 0.263 72 T C 1.591 176.321 174.700 0.051 0.000 1.127 72 T CA 1.376 63.460 62.100 -0.027 0.000 1.103 72 T CB 0.137 68.982 68.868 -0.037 0.000 0.921 72 T HN 0.453 nan 8.240 nan 0.000 0.510 73 Q N 0.873 120.713 119.800 0.067 0.000 2.619 73 Q HA 0.384 4.725 4.340 0.002 0.000 0.230 73 Q C 0.705 176.778 176.000 0.121 0.000 0.871 73 Q CA 0.168 56.046 55.803 0.125 0.000 0.934 73 Q CB -0.190 28.653 28.738 0.175 0.000 1.183 73 Q HN 0.483 nan 8.270 nan 0.000 0.631 74 L N 2.156 123.429 121.223 0.082 0.000 3.965 74 L HA -0.247 4.095 4.340 0.002 0.000 0.476 74 L C -1.029 175.887 176.870 0.076 0.000 1.201 74 L CA 0.168 55.039 54.840 0.052 0.000 0.710 74 L CB -1.365 40.705 42.059 0.019 0.000 1.509 74 L HN 0.353 nan 8.230 nan 0.000 0.815 75 Y N 0.286 120.556 120.300 -0.049 0.000 2.676 75 Y HA 0.505 5.057 4.550 0.002 0.000 0.338 75 Y C 1.241 177.067 175.900 -0.122 0.000 1.057 75 Y CA -0.206 57.808 58.100 -0.144 0.000 1.314 75 Y CB 0.917 39.151 38.460 -0.378 0.000 1.164 75 Y HN 0.318 nan 8.280 nan 0.000 0.509 76 A N 6.269 128.810 122.820 -0.464 0.000 1.892 76 A HA -0.130 4.191 4.320 0.002 0.000 0.218 76 A C -0.457 176.870 177.584 -0.428 0.000 1.188 76 A CA 1.690 53.520 52.037 -0.346 0.000 0.631 76 A CB -1.519 17.335 19.000 -0.243 0.000 0.822 76 A HN 0.661 nan 8.150 nan 0.000 0.447 77 P HA -0.064 nan 4.420 nan 0.000 0.218 77 P C 1.631 178.747 177.300 -0.306 0.000 1.149 77 P CA 1.607 64.416 63.100 -0.486 0.000 0.817 77 P CB -0.302 31.077 31.700 -0.535 0.000 0.785 78 G N -0.408 108.222 108.800 -0.282 0.000 2.394 78 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 78 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 78 G C 1.600 176.532 174.900 0.053 0.000 1.165 78 G CA 0.428 45.571 45.100 0.070 0.000 0.784 78 G HN 0.118 nan 8.290 nan 0.000 0.535 79 V N 1.783 121.709 119.914 0.019 0.000 2.255 79 V HA -0.202 3.919 4.120 0.002 0.000 0.247 79 V C 3.347 179.439 176.094 -0.003 0.000 1.051 79 V CA 2.235 64.561 62.300 0.043 0.000 1.018 79 V CB -0.981 30.841 31.823 -0.001 0.000 0.641 79 V HN 0.462 nan 8.190 nan 0.000 0.445 80 A N -0.144 122.632 122.820 -0.073 0.000 1.902 80 A HA -0.254 4.067 4.320 0.002 0.000 0.217 80 A C 2.410 179.937 177.584 -0.094 0.000 1.181 80 A CA 2.059 54.051 52.037 -0.076 0.000 0.623 80 A CB -0.591 18.351 19.000 -0.097 0.000 0.818 80 A HN 0.508 nan 8.150 nan 0.000 0.443 81 R N -1.222 119.182 120.500 -0.161 0.000 2.083 81 R HA -0.197 4.144 4.340 0.002 0.000 0.237 81 R C 2.042 178.193 176.300 -0.247 0.000 1.137 81 R CA 1.917 57.864 56.100 -0.255 0.000 0.951 81 R CB -0.421 29.627 30.300 -0.420 0.000 0.851 81 R HN 0.659 nan 8.270 nan 0.000 0.434 82 H N -0.080 119.004 119.070 0.024 0.000 2.470 82 H HA 0.004 4.561 4.556 0.002 0.000 0.289 82 H C 2.193 177.539 175.328 0.029 0.000 1.033 82 H CA 1.222 57.296 56.048 0.042 0.000 1.331 82 H CB -0.010 29.806 29.762 0.090 0.000 1.414 82 H HN 0.275 nan 8.280 nan 0.000 0.545 83 I N 1.039 121.671 120.570 0.105 0.000 2.142 83 I HA -0.270 3.901 4.170 0.002 0.000 0.240 83 I C 2.525 178.641 176.117 -0.001 0.000 1.078 83 I CA 1.440 62.779 61.300 0.065 0.000 1.343 83 I CB -0.180 37.842 38.000 0.036 0.000 1.046 83 I HN 0.133 nan 8.210 nan 0.000 0.405 84 E N 0.537 120.709 120.200 -0.046 0.000 2.058 84 E HA -0.252 4.100 4.350 0.002 0.000 0.194 84 E C 2.179 178.673 176.600 -0.178 0.000 0.997 84 E CA 1.385 57.727 56.400 -0.095 0.000 0.801 84 E CB -0.666 28.976 29.700 -0.097 0.000 0.746 84 E HN 0.563 nan 8.360 nan 0.000 0.450 85 R N 0.364 120.748 120.500 -0.194 0.000 2.073 85 R HA -0.032 4.309 4.340 0.002 0.000 0.234 85 R C 2.764 178.719 176.300 -0.575 0.000 1.134 85 R CA 1.363 57.215 56.100 -0.414 0.000 0.952 85 R CB -0.652 29.553 30.300 -0.157 0.000 0.850 85 R HN 0.362 nan 8.270 nan 0.000 0.433 86 A N 1.413 124.123 122.820 -0.182 0.000 1.883 86 A HA -0.161 4.161 4.320 0.002 0.000 0.217 86 A C 2.232 179.757 177.584 -0.099 0.000 1.186 86 A CA 1.324 53.303 52.037 -0.098 0.000 0.624 86 A CB -0.664 18.343 19.000 0.013 0.000 0.822 86 A HN 0.191 nan 8.150 nan 0.000 0.444 87 L N 0.345 121.517 121.223 -0.086 0.000 2.042 87 L HA -0.210 4.131 4.340 0.002 0.000 0.210 87 L C 3.023 179.826 176.870 -0.112 0.000 1.076 87 L CA 1.680 56.485 54.840 -0.059 0.000 0.749 87 L CB -0.551 41.481 42.059 -0.045 0.000 0.893 87 L HN 0.642 nan 8.230 nan 0.000 0.432 88 S N -0.149 115.399 115.700 -0.253 0.000 2.419 88 S HA -0.153 4.318 4.470 0.002 0.000 0.233 88 S C 1.516 175.999 174.600 -0.195 0.000 1.016 88 S CA 0.968 58.992 58.200 -0.295 0.000 0.974 88 S CB -0.502 62.422 63.200 -0.460 0.000 0.786 88 S HN 0.332 nan 8.310 nan 0.000 0.492 89 F N 1.896 121.814 119.950 -0.053 0.000 2.732 89 F HA 0.480 5.008 4.527 0.002 0.000 0.303 89 F C 1.970 177.732 175.800 -0.064 0.000 1.110 89 F CA -0.799 57.157 58.000 -0.073 0.000 1.355 89 F CB -0.468 38.459 39.000 -0.122 0.000 1.081 89 F HN 0.409 nan 8.300 nan 0.000 0.565 90 G N -0.049 108.806 108.800 0.091 0.000 2.144 90 G HA2 -0.064 3.897 3.960 0.002 0.000 0.218 90 G HA3 -0.064 3.897 3.960 0.002 0.000 0.218 90 G C 0.460 175.404 174.900 0.074 0.000 0.988 90 G CA -0.237 44.902 45.100 0.065 0.000 0.659 90 G HN 0.621 nan 8.290 nan 0.000 0.522 91 A N 0.460 123.327 122.820 0.079 0.000 2.483 91 A HA 0.650 4.971 4.320 0.002 0.000 0.238 91 A C 1.067 178.730 177.584 0.132 0.000 1.070 91 A CA 1.355 53.492 52.037 0.166 0.000 0.770 91 A CB 0.188 19.324 19.000 0.226 0.000 1.008 91 A HN 1.879 nan 8.150 nan 0.000 0.497 92 T N -0.676 113.965 114.554 0.145 0.000 2.934 92 T HA 0.381 4.732 4.350 0.002 0.000 0.283 92 T C 1.225 175.962 174.700 0.061 0.000 1.005 92 T CA -0.297 61.849 62.100 0.077 0.000 1.041 92 T CB 1.137 70.034 68.868 0.048 0.000 1.042 92 T HN 0.760 nan 8.240 nan 0.000 0.505 93 R N 0.710 121.227 120.500 0.029 0.000 2.113 93 R HA -0.215 4.126 4.340 0.002 0.000 0.244 93 R C 1.703 177.994 176.300 -0.014 0.000 1.142 93 R CA 2.338 58.444 56.100 0.009 0.000 0.953 93 R CB -0.477 29.822 30.300 -0.001 0.000 0.860 93 R HN 0.811 nan 8.270 nan 0.000 0.438 94 E N 0.411 120.597 120.200 -0.024 0.000 2.110 94 E HA -0.150 4.201 4.350 0.002 0.000 0.193 94 E C 1.909 178.452 176.600 -0.095 0.000 0.988 94 E CA 1.565 57.932 56.400 -0.056 0.000 0.804 94 E CB -0.034 29.635 29.700 -0.053 0.000 0.745 94 E HN 0.513 nan 8.360 nan 0.000 0.458 95 E N 0.086 120.236 120.200 -0.083 0.000 2.077 95 E HA -0.152 4.199 4.350 0.002 0.000 0.193 95 E C 2.011 178.451 176.600 -0.267 0.000 0.989 95 E CA 0.811 57.095 56.400 -0.194 0.000 0.800 95 E CB -0.097 29.554 29.700 -0.083 0.000 0.746 95 E HN 0.222 nan 8.360 nan 0.000 0.452 96 L N 0.304 121.472 121.223 -0.092 0.000 2.109 96 L HA -0.145 4.196 4.340 0.002 0.000 0.207 96 L C 2.460 179.279 176.870 -0.086 0.000 1.086 96 L CA 0.278 55.090 54.840 -0.047 0.000 0.760 96 L CB -0.164 41.935 42.059 0.068 0.000 0.910 96 L HN 0.179 nan 8.230 nan 0.000 0.437 97 I N 0.092 120.611 120.570 -0.086 0.000 2.394 97 I HA -0.261 3.910 4.170 0.002 0.000 0.251 97 I C 2.401 178.434 176.117 -0.139 0.000 1.136 97 I CA 1.456 62.700 61.300 -0.093 0.000 1.425 97 I CB -0.292 37.663 38.000 -0.075 0.000 1.079 97 I HN 0.275 nan 8.210 nan 0.000 0.425 98 E N -0.192 119.899 120.200 -0.182 0.000 2.077 98 E HA -0.192 4.159 4.350 0.002 0.000 0.193 98 E C 2.234 178.689 176.600 -0.242 0.000 0.989 98 E CA 1.712 57.974 56.400 -0.231 0.000 0.800 98 E CB 0.006 29.542 29.700 -0.274 0.000 0.746 98 E HN 0.379 nan 8.360 nan 0.000 0.452 99 V N 1.470 121.233 119.914 -0.252 0.000 2.282 99 V HA -0.310 3.811 4.120 0.002 0.000 0.249 99 V C 2.467 178.481 176.094 -0.132 0.000 1.057 99 V CA 1.760 63.942 62.300 -0.197 0.000 1.032 99 V CB -0.519 31.209 31.823 -0.159 0.000 0.645 99 V HN 0.360 nan 8.190 nan 0.000 0.447 100 L N -0.500 120.655 121.223 -0.114 0.000 2.083 100 L HA -0.183 4.158 4.340 0.002 0.000 0.209 100 L C 2.568 179.358 176.870 -0.135 0.000 1.083 100 L CA 1.590 56.371 54.840 -0.098 0.000 0.752 100 L CB -0.672 41.344 42.059 -0.071 0.000 0.899 100 L HN 0.415 nan 8.230 nan 0.000 0.433 101 E N 0.266 120.362 120.200 -0.173 0.000 2.072 101 E HA -0.198 4.153 4.350 0.002 0.000 0.191 101 E C 2.352 178.792 176.600 -0.268 0.000 0.985 101 E CA 0.995 57.249 56.400 -0.242 0.000 0.801 101 E CB -0.116 29.424 29.700 -0.266 0.000 0.750 101 E HN 0.435 nan 8.360 nan 0.000 0.452 102 L N 0.791 121.871 121.223 -0.237 0.000 2.017 102 L HA -0.161 4.181 4.340 0.002 0.000 0.208 102 L C 2.704 179.434 176.870 -0.234 0.000 1.073 102 L CA 1.017 55.704 54.840 -0.255 0.000 0.745 102 L CB -0.619 41.289 42.059 -0.252 0.000 0.894 102 L HN 0.161 nan 8.230 nan 0.000 0.432 103 V N -4.704 115.092 119.914 -0.198 0.000 2.759 103 V HA -0.147 3.974 4.120 0.002 0.000 0.256 103 V C 2.165 177.960 176.094 -0.499 0.000 1.080 103 V CA 1.821 63.882 62.300 -0.398 0.000 1.101 103 V CB -0.406 31.287 31.823 -0.217 0.000 0.698 103 V HN 0.321 nan 8.190 nan 0.000 0.477 104 S N 1.342 116.901 115.700 -0.235 0.000 2.515 104 S HA -0.096 4.375 4.470 0.002 0.000 0.231 104 S C 1.977 176.638 174.600 0.101 0.000 0.987 104 S CA 1.530 59.696 58.200 -0.056 0.000 0.936 104 S CB -0.539 62.719 63.200 0.098 0.000 0.766 104 S HN 0.977 nan 8.310 nan 0.000 0.528 105 T N 0.003 114.586 114.554 0.047 0.000 3.035 105 T HA 0.131 4.482 4.350 0.002 0.000 0.268 105 T C 1.602 176.297 174.700 -0.008 0.000 1.109 105 T CA 0.257 62.526 62.100 0.282 0.000 1.119 105 T CB -0.543 68.566 68.868 0.402 0.000 0.900 105 T HN 0.405 nan 8.240 nan 0.000 0.503 106 I N 1.675 121.998 120.570 -0.413 0.000 2.315 106 I HA -0.076 4.095 4.170 0.002 0.000 0.251 106 I C 2.490 178.292 176.117 -0.525 0.000 1.125 106 I CA 1.509 62.425 61.300 -0.639 0.000 1.392 106 I CB -0.591 36.883 38.000 -0.877 0.000 1.065 106 I HN 0.428 nan 8.210 nan 0.000 0.424 107 G N 0.514 109.138 108.800 -0.294 0.000 2.509 107 G HA2 -0.259 3.703 3.960 0.002 0.000 0.218 107 G HA3 -0.259 3.703 3.960 0.002 0.000 0.218 107 G C 1.477 176.264 174.900 -0.187 0.000 1.124 107 G CA 0.416 45.392 45.100 -0.207 0.000 0.776 107 G HN 0.423 nan 8.290 nan 0.000 0.547 108 I N 0.764 121.205 120.570 -0.215 0.000 2.657 108 I HA -0.120 4.051 4.170 0.002 0.000 0.261 108 I C 2.251 178.276 176.117 -0.154 0.000 1.212 108 I CA 0.743 61.884 61.300 -0.265 0.000 1.453 108 I CB -0.416 37.239 38.000 -0.575 0.000 1.092 108 I HN 0.382 nan 8.210 nan 0.000 0.452 109 H N -1.249 117.719 119.070 -0.170 0.000 2.456 109 H HA -0.133 4.424 4.556 0.002 0.000 0.296 109 H C 2.054 177.279 175.328 -0.172 0.000 1.079 109 H CA 1.200 57.096 56.048 -0.253 0.000 1.322 109 H CB -0.122 29.388 29.762 -0.420 0.000 1.388 109 H HN 0.303 nan 8.280 nan 0.000 0.538 110 T N -0.148 114.395 114.554 -0.019 0.000 2.699 110 T HA -0.192 4.160 4.350 0.002 0.000 0.268 110 T C 2.250 176.915 174.700 -0.058 0.000 1.036 110 T CA 1.702 63.782 62.100 -0.034 0.000 1.147 110 T CB -0.200 68.640 68.868 -0.047 0.000 0.862 110 T HN 0.316 nan 8.240 nan 0.000 0.446 111 S N 1.046 116.685 115.700 -0.100 0.000 2.395 111 S HA -0.000 4.471 4.470 0.002 0.000 0.225 111 S C 1.979 176.468 174.600 -0.185 0.000 1.027 111 S CA 0.710 58.835 58.200 -0.125 0.000 0.965 111 S CB -0.347 62.769 63.200 -0.139 0.000 0.812 111 S HN 0.588 nan 8.310 nan 0.000 0.482 112 N N 0.747 119.303 118.700 -0.239 0.000 2.166 112 N HA -0.067 4.674 4.740 0.002 0.000 0.186 112 N C 1.488 176.908 175.510 -0.150 0.000 1.019 112 N CA 1.114 53.980 53.050 -0.306 0.000 0.856 112 N CB -0.061 38.264 38.487 -0.271 0.000 0.993 112 N HN 0.130 nan 8.380 nan 0.000 0.426 113 V N 0.095 119.972 119.914 -0.062 0.000 2.446 113 V HA 0.009 4.130 4.120 0.002 0.000 0.244 113 V C 2.289 178.366 176.094 -0.028 0.000 1.039 113 V CA 1.782 64.075 62.300 -0.012 0.000 1.045 113 V CB -0.610 31.236 31.823 0.038 0.000 0.681 113 V HN 0.391 nan 8.190 nan 0.000 0.459 114 G N -0.438 108.340 108.800 -0.037 0.000 2.408 114 G HA2 -0.118 3.843 3.960 0.002 0.000 0.215 114 G HA3 -0.118 3.843 3.960 0.002 0.000 0.215 114 G C 1.637 176.518 174.900 -0.032 0.000 1.156 114 G CA 1.003 46.086 45.100 -0.028 0.000 0.793 114 G HN 0.325 nan 8.290 nan 0.000 0.535 115 V N 1.941 121.824 119.914 -0.051 0.000 2.295 115 V HA -0.097 4.024 4.120 0.002 0.000 0.246 115 V C 0.305 176.380 176.094 -0.031 0.000 1.049 115 V CA 2.130 64.406 62.300 -0.040 0.000 1.024 115 V CB -0.948 30.845 31.823 -0.051 0.000 0.648 115 V HN 0.261 nan 8.190 nan 0.000 0.447 116 P HA -0.108 nan 4.420 nan 0.000 0.216 116 P C 1.911 179.203 177.300 -0.014 0.000 1.150 116 P CA 1.260 64.346 63.100 -0.024 0.000 0.837 116 P CB -0.075 31.610 31.700 -0.024 0.000 0.786 117 V N -0.371 119.535 119.914 -0.014 0.000 2.261 117 V HA -0.226 3.895 4.120 0.002 0.000 0.246 117 V C 2.403 178.494 176.094 -0.005 0.000 1.047 117 V CA 1.667 63.963 62.300 -0.007 0.000 1.015 117 V CB -1.329 30.492 31.823 -0.005 0.000 0.642 117 V HN 0.054 nan 8.190 nan 0.000 0.446 118 L N -0.135 121.084 121.223 -0.006 0.000 1.990 118 L HA -0.188 4.153 4.340 0.002 0.000 0.213 118 L C 2.241 179.110 176.870 -0.001 0.000 1.072 118 L CA 1.962 56.800 54.840 -0.003 0.000 0.755 118 L CB -0.657 41.400 42.059 -0.003 0.000 0.889 118 L HN 0.213 nan 8.230 nan 0.000 0.432 119 L N -0.622 120.600 121.223 -0.002 0.000 2.012 119 L HA -0.259 4.082 4.340 0.002 0.000 0.210 119 L C 2.611 179.481 176.870 -0.000 0.000 1.073 119 L CA 1.826 56.666 54.840 0.000 0.000 0.748 119 L CB -0.727 41.331 42.059 -0.000 0.000 0.891 119 L HN 0.444 nan 8.230 nan 0.000 0.431 120 E N 0.035 120.233 120.200 -0.002 0.000 2.070 120 E HA -0.227 4.124 4.350 0.002 0.000 0.197 120 E C 2.161 178.761 176.600 -0.000 0.000 1.004 120 E CA 1.836 58.235 56.400 -0.001 0.000 0.805 120 E CB 0.092 29.791 29.700 -0.002 0.000 0.744 120 E HN 0.283 nan 8.360 nan 0.000 0.451 121 V N 0.945 120.859 119.914 0.000 0.000 2.453 121 V HA -0.217 3.904 4.120 0.002 0.000 0.247 121 V C 2.380 178.475 176.094 0.002 0.000 1.048 121 V CA 1.209 63.510 62.300 0.001 0.000 1.049 121 V CB -0.382 31.442 31.823 0.001 0.000 0.672 121 V HN 0.312 nan 8.190 nan 0.000 0.457 122 L N -0.396 120.829 121.223 0.002 0.000 2.046 122 L HA -0.154 4.187 4.340 0.002 0.000 0.208 122 L C 2.797 179.669 176.870 0.003 0.000 1.077 122 L CA 1.451 56.292 54.840 0.003 0.000 0.747 122 L CB -0.614 41.448 42.059 0.004 0.000 0.896 122 L HN 0.321 nan 8.230 nan 0.000 0.432 123 E N 0.267 120.469 120.200 0.003 0.000 2.051 123 E HA -0.239 4.112 4.350 0.002 0.000 0.192 123 E C 2.067 178.668 176.600 0.002 0.000 0.991 123 E CA 1.301 57.702 56.400 0.002 0.000 0.799 123 E CB -0.152 29.549 29.700 0.002 0.000 0.748 123 E HN 0.556 nan 8.360 nan 0.000 0.449 124 E N 0.473 120.674 120.200 0.001 0.000 2.110 124 E HA -0.156 4.195 4.350 0.002 0.000 0.193 124 E C 1.612 178.213 176.600 0.002 0.000 0.988 124 E CA 0.746 57.147 56.400 0.001 0.000 0.804 124 E CB 0.089 29.789 29.700 0.001 0.000 0.745 124 E HN 0.158 nan 8.360 nan 0.000 0.458 125 E N -0.612 119.589 120.200 0.002 0.000 2.489 125 E HA 0.021 4.372 4.350 0.002 0.000 0.193 125 E C 1.077 177.678 176.600 0.002 0.000 1.057 125 E CA 0.586 56.987 56.400 0.002 0.000 0.866 125 E CB 0.676 30.377 29.700 0.002 0.000 0.916 125 E HN 0.377 nan 8.360 nan 0.000 0.500 126 G N 1.569 110.371 108.800 0.002 0.000 2.153 126 G HA2 -0.302 3.659 3.960 0.002 0.000 0.252 126 G HA3 -0.302 3.659 3.960 0.002 0.000 0.252 126 G C 0.885 175.787 174.900 0.003 0.000 0.994 126 G CA 0.590 45.691 45.100 0.003 0.000 0.698 126 G HN 0.364 nan 8.290 nan 0.000 0.521 127 L N -1.091 120.134 121.223 0.004 0.000 2.509 127 L HA 0.324 4.666 4.340 0.002 0.000 0.222 127 L C 1.478 178.351 176.870 0.005 0.000 1.123 127 L CA 0.578 55.420 54.840 0.004 0.000 0.856 127 L CB 0.212 42.274 42.059 0.004 0.000 0.985 127 L HN 0.329 nan 8.230 nan 0.000 0.456 128 R N 0.598 121.101 120.500 0.005 0.000 2.651 128 R HA 0.329 4.670 4.340 0.002 0.000 0.278 128 R C -1.013 175.290 176.300 0.005 0.000 1.010 128 R CA -0.589 55.514 56.100 0.006 0.000 0.896 128 R CB 1.415 31.719 30.300 0.006 0.000 1.211 128 R HN -0.129 nan 8.270 nan 0.000 0.456 129 K N 2.848 123.251 120.400 0.005 0.000 2.877 129 K HA 0.286 4.607 4.320 0.002 0.000 0.176 129 K C -0.653 175.950 176.600 0.005 0.000 1.075 129 K CA -0.023 56.267 56.287 0.004 0.000 0.939 129 K CB 1.590 34.092 32.500 0.004 0.000 1.237 129 K HN 0.980 nan 8.250 nan 0.000 0.607 130 G N 0.909 109.712 108.800 0.006 0.000 2.733 130 G HA2 -0.150 3.811 3.960 0.002 0.000 0.686 130 G HA3 -0.150 3.811 3.960 0.002 0.000 0.686 130 G C -0.449 174.457 174.900 0.010 0.000 1.373 130 G CA -0.623 44.482 45.100 0.008 0.000 0.838 130 G HN 0.526 nan 8.290 nan 0.000 0.588 131 A N 2.502 125.330 122.820 0.013 0.000 2.450 131 A HA 0.725 5.046 4.320 0.002 0.000 0.255 131 A C -0.434 177.158 177.584 0.012 0.000 1.096 131 A CA -0.006 52.041 52.037 0.016 0.000 0.778 131 A CB -0.149 18.865 19.000 0.025 0.000 1.031 131 A HN 0.995 nan 8.150 nan 0.000 0.494 132 P HA 0.399 nan 4.420 nan 0.000 0.275 132 P C -2.656 174.647 177.300 0.004 0.000 1.266 132 P CA -1.254 61.850 63.100 0.006 0.000 0.793 132 P CB -0.755 30.948 31.700 0.005 0.000 1.074 133 P HA 0.132 nan 4.420 nan 0.000 0.265 133 P C -0.262 177.031 177.300 -0.012 0.000 1.193 133 P CA 0.156 63.252 63.100 -0.007 0.000 0.765 133 P CB 0.180 31.874 31.700 -0.010 0.000 0.823 134 L N 3.454 124.665 121.223 -0.020 0.000 2.462 134 L HA 0.077 4.418 4.340 0.002 0.000 0.272 134 L C 1.247 178.096 176.870 -0.035 0.000 1.166 134 L CA -0.369 54.452 54.840 -0.032 0.000 0.880 134 L CB -0.123 41.903 42.059 -0.055 0.000 1.142 134 L HN 0.517 nan 8.230 nan 0.000 0.473 135 D N 1.791 122.173 120.400 -0.030 0.000 2.393 135 D HA -0.073 4.568 4.640 0.002 0.000 0.246 135 D C 0.824 177.102 176.300 -0.037 0.000 1.275 135 D CA -0.406 53.578 54.000 -0.027 0.000 0.979 135 D CB 0.598 41.388 40.800 -0.017 0.000 1.101 135 D HN 0.577 nan 8.370 nan 0.000 0.505 136 E N -0.673 119.509 120.200 -0.029 0.000 2.058 136 E HA -0.260 4.091 4.350 0.002 0.000 0.194 136 E C 2.088 178.666 176.600 -0.036 0.000 0.997 136 E CA 0.876 57.256 56.400 -0.032 0.000 0.801 136 E CB 0.054 29.741 29.700 -0.022 0.000 0.746 136 E HN 0.452 nan 8.360 nan 0.000 0.450 137 R N 0.412 120.896 120.500 -0.026 0.000 2.094 137 R HA -0.187 4.154 4.340 0.002 0.000 0.239 137 R C 2.357 178.629 176.300 -0.047 0.000 1.137 137 R CA 1.917 58.004 56.100 -0.022 0.000 0.943 137 R CB -0.105 30.191 30.300 -0.006 0.000 0.850 137 R HN 0.114 nan 8.270 nan 0.000 0.433 138 R N -0.006 120.454 120.500 -0.067 0.000 2.092 138 R HA -0.102 4.239 4.340 0.002 0.000 0.231 138 R C 2.525 178.731 176.300 -0.157 0.000 1.119 138 R CA 1.693 57.719 56.100 -0.124 0.000 0.970 138 R CB -0.189 30.047 30.300 -0.107 0.000 0.864 138 R HN 0.420 nan 8.270 nan 0.000 0.440 139 Q N 0.517 120.245 119.800 -0.121 0.000 2.096 139 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 139 Q C 2.043 177.962 176.000 -0.135 0.000 0.982 139 Q CA 1.597 57.316 55.803 -0.140 0.000 0.850 139 Q CB -0.072 28.606 28.738 -0.100 0.000 0.901 139 Q HN 0.219 nan 8.270 nan 0.000 0.422 140 K N 0.794 121.141 120.400 -0.089 0.000 2.026 140 K HA -0.140 4.181 4.320 0.002 0.000 0.208 140 K C 1.995 178.568 176.600 -0.046 0.000 1.048 140 K CA 0.932 57.185 56.287 -0.057 0.000 0.929 140 K CB -0.062 32.422 32.500 -0.027 0.000 0.713 140 K HN 0.128 nan 8.250 nan 0.000 0.439 141 L N 1.051 122.243 121.223 -0.052 0.000 2.042 141 L HA -0.222 4.119 4.340 0.002 0.000 0.210 141 L C 2.697 179.557 176.870 -0.017 0.000 1.076 141 L CA 1.596 56.439 54.840 0.005 0.000 0.749 141 L CB -0.420 41.593 42.059 -0.076 0.000 0.893 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 K N 0.274 120.529 120.400 -0.242 0.000 2.057 142 K HA -0.169 4.152 4.320 0.002 0.000 0.206 142 K C 2.161 178.569 176.600 -0.321 0.000 1.050 142 K CA 1.258 57.264 56.287 -0.467 0.000 0.935 142 K CB -0.096 31.953 32.500 -0.751 0.000 0.715 142 K HN 0.239 nan 8.250 nan 0.000 0.439 143 A N 1.430 124.122 122.820 -0.214 0.000 1.883 143 A HA -0.217 4.104 4.320 0.002 0.000 0.217 143 A C 1.893 179.446 177.584 -0.053 0.000 1.186 143 A CA 1.883 53.835 52.037 -0.141 0.000 0.624 143 A CB -0.602 18.334 19.000 -0.107 0.000 0.822 143 A HN 0.513 nan 8.150 nan 0.000 0.444 144 E N -1.502 118.698 120.200 -0.001 0.000 2.058 144 E HA -0.202 4.149 4.350 0.002 0.000 0.194 144 E C 1.782 178.428 176.600 0.076 0.000 0.997 144 E CA 1.472 57.895 56.400 0.039 0.000 0.801 144 E CB -0.292 29.450 29.700 0.070 0.000 0.746 144 E HN 0.680 nan 8.360 nan 0.000 0.450 145 F N 1.988 121.933 119.950 -0.008 0.000 2.102 145 F HA -0.166 4.363 4.527 0.003 0.000 0.298 145 F C 2.052 177.807 175.800 -0.075 0.000 1.105 145 F CA 1.578 59.578 58.000 -0.000 0.000 1.239 145 F CB -0.001 39.131 39.000 0.221 0.000 0.991 145 F HN -0.066 nan 8.300 nan 0.000 0.474 146 E N -0.691 119.659 120.200 0.250 0.000 2.077 146 E HA -0.195 4.156 4.350 0.002 0.000 0.193 146 E C 2.124 178.727 176.600 0.005 0.000 0.989 146 E CA 1.865 58.336 56.400 0.119 0.000 0.800 146 E CB -0.410 29.277 29.700 -0.021 0.000 0.746 146 E HN 0.393 nan 8.360 nan 0.000 0.452 147 T N 0.888 115.426 114.554 -0.026 0.000 2.737 147 T HA -0.131 4.220 4.350 0.002 0.000 0.265 147 T C 1.749 176.400 174.700 -0.082 0.000 1.038 147 T CA 1.438 63.510 62.100 -0.046 0.000 1.144 147 T CB -0.252 68.591 68.868 -0.043 0.000 0.866 147 T HN 0.073 nan 8.240 nan 0.000 0.434 148 N N 0.765 119.387 118.700 -0.129 0.000 2.171 148 N HA 0.000 4.741 4.740 0.002 0.000 0.184 148 N C 1.827 177.170 175.510 -0.278 0.000 1.021 148 N CA 1.041 53.969 53.050 -0.204 0.000 0.854 148 N CB 0.061 38.400 38.487 -0.246 0.000 0.994 148 N HN 0.277 nan 8.380 nan 0.000 0.426 149 R N -1.368 118.919 120.500 -0.356 0.000 2.290 149 R HA 0.260 4.601 4.340 0.002 0.000 0.197 149 R C 0.845 177.113 176.300 -0.052 0.000 0.913 149 R CA 0.590 56.491 56.100 -0.331 0.000 1.040 149 R CB 0.310 30.198 30.300 -0.687 0.000 0.992 149 R HN 0.258 nan 8.270 nan 0.000 0.500 150 G N 1.431 110.217 108.800 -0.023 0.000 2.153 150 G HA2 -0.324 3.637 3.960 0.002 0.000 0.252 150 G HA3 -0.324 3.637 3.960 0.002 0.000 0.252 150 G C -0.190 174.857 174.900 0.245 0.000 0.994 150 G CA 1.148 46.296 45.100 0.080 0.000 0.698 150 G HN 0.520 nan 8.290 nan 0.000 0.521 151 Y N -3.755 116.644 120.300 0.165 0.000 2.705 151 Y HA 0.814 5.365 4.550 0.002 0.000 0.332 151 Y C -0.838 175.395 175.900 0.555 0.000 1.221 151 Y CA -2.688 55.580 58.100 0.280 0.000 1.059 151 Y CB 0.897 39.486 38.460 0.215 0.000 1.298 151 Y HN 0.342 nan 8.280 nan 0.000 0.459 152 W N 2.323 123.778 121.300 0.258 0.000 3.137 152 W HA 0.507 5.167 4.660 0.000 0.000 0.324 152 W C -2.166 174.619 176.519 0.443 0.000 1.253 152 W CA -0.493 56.960 57.345 0.181 0.000 1.183 152 W CB 2.364 31.880 29.460 0.094 0.000 1.424 152 W HN 0.930 nan 8.180 nan 0.000 0.566 153 H N 3.191 122.104 119.070 -0.262 0.000 3.046 153 H HA 0.220 4.777 4.556 0.002 0.000 0.363 153 H C -2.168 172.928 175.328 -0.387 0.000 1.203 153 H CA -1.285 54.701 56.048 -0.102 0.000 1.169 153 H CB 3.010 32.855 29.762 0.137 0.000 1.851 153 H HN -0.069 nan 8.280 nan 0.000 0.546 154 P HA -0.159 nan 4.420 nan 0.000 0.218 154 P C 1.401 178.647 177.300 -0.091 0.000 1.146 154 P CA 2.461 65.442 63.100 -0.198 0.000 0.813 154 P CB 0.066 31.638 31.700 -0.215 0.000 0.778 155 T N -5.115 109.491 114.554 0.087 0.000 2.788 155 T HA -0.185 4.166 4.350 0.002 0.000 0.268 155 T C 1.639 176.115 174.700 -0.372 0.000 1.044 155 T CA 0.862 62.862 62.100 -0.167 0.000 1.139 155 T CB -1.271 67.411 68.868 -0.309 0.000 0.867 155 T HN 0.188 nan 8.240 nan 0.000 0.454 156 W N 1.334 122.429 121.300 -0.343 0.000 2.476 156 W HA 0.273 4.934 4.660 0.001 0.000 0.281 156 W C 2.660 178.942 176.519 -0.395 0.000 1.230 156 W CA 0.170 57.213 57.345 -0.504 0.000 1.287 156 W CB -0.072 28.680 29.460 -1.180 0.000 1.108 156 W HN 0.265 nan 8.180 nan 0.000 0.567 157 E N 0.473 120.522 120.200 -0.252 0.000 2.085 157 E HA -0.142 4.209 4.350 0.002 0.000 0.194 157 E C 2.425 179.090 176.600 0.109 0.000 0.994 157 E CA 2.054 58.553 56.400 0.165 0.000 0.801 157 E CB -0.774 29.067 29.700 0.235 0.000 0.743 157 E HN 0.124 nan 8.360 nan 0.000 0.453 158 G N 0.668 109.486 108.800 0.029 0.000 2.421 158 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 158 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 158 G C 1.506 176.441 174.900 0.058 0.000 1.171 158 G CA 0.905 46.021 45.100 0.027 0.000 0.775 158 G HN 0.345 nan 8.290 nan 0.000 0.543 159 L N 0.137 121.411 121.223 0.085 0.000 2.042 159 L HA 0.031 4.372 4.340 0.002 0.000 0.210 159 L C 2.528 179.545 176.870 0.245 0.000 1.076 159 L CA 1.569 56.516 54.840 0.178 0.000 0.749 159 L CB -0.574 41.637 42.059 0.254 0.000 0.893 159 L HN 0.196 nan 8.230 nan 0.000 0.432 160 L N -0.206 121.154 121.223 0.228 0.000 2.046 160 L HA -0.207 4.134 4.340 0.002 0.000 0.208 160 L C 2.515 179.399 176.870 0.023 0.000 1.077 160 L CA 2.160 57.002 54.840 0.003 0.000 0.747 160 L CB -0.872 41.092 42.059 -0.160 0.000 0.896 160 L HN 0.584 nan 8.230 nan 0.000 0.432 161 E N -0.601 119.632 120.200 0.054 0.000 2.031 161 E HA -0.224 4.127 4.350 0.002 0.000 0.193 161 E C 2.147 178.771 176.600 0.041 0.000 0.994 161 E CA 1.683 58.106 56.400 0.039 0.000 0.800 161 E CB -0.222 29.504 29.700 0.043 0.000 0.752 161 E HN 0.588 nan 8.360 nan 0.000 0.447 162 L N -0.287 120.968 121.223 0.054 0.000 2.179 162 L HA 0.018 4.359 4.340 0.002 0.000 0.208 162 L C 0.843 177.751 176.870 0.063 0.000 1.096 162 L CA 0.554 55.424 54.840 0.050 0.000 0.779 162 L CB 0.291 42.376 42.059 0.043 0.000 0.922 162 L HN 0.106 nan 8.230 nan 0.000 0.443 163 D N -1.306 119.150 120.400 0.094 0.000 2.978 163 D HA 0.110 4.751 4.640 0.002 0.000 0.268 163 D C -1.876 174.528 176.300 0.173 0.000 1.252 163 D CA -1.206 52.864 54.000 0.117 0.000 0.771 163 D CB 0.854 41.724 40.800 0.117 0.000 1.361 163 D HN -0.122 nan 8.370 nan 0.000 0.558 164 P HA -0.118 nan 4.420 nan 0.000 0.218 164 P C 0.938 178.361 177.300 0.205 0.000 1.148 164 P CA 0.818 64.004 63.100 0.143 0.000 0.822 164 P CB 0.742 32.475 31.700 0.055 0.000 0.784 165 D N -0.073 120.420 120.400 0.154 0.000 2.084 165 D HA -0.135 4.506 4.640 0.002 0.000 0.194 165 D C 2.104 178.512 176.300 0.180 0.000 0.990 165 D CA 0.937 55.024 54.000 0.144 0.000 0.826 165 D CB -0.665 40.194 40.800 0.099 0.000 0.971 165 D HN 0.110 nan 8.370 nan 0.000 0.453 166 L N 0.130 121.464 121.223 0.186 0.000 2.093 166 L HA -0.097 4.244 4.340 0.002 0.000 0.208 166 L C 2.189 179.237 176.870 0.297 0.000 1.085 166 L CA 1.044 56.002 54.840 0.196 0.000 0.755 166 L CB -0.544 41.604 42.059 0.148 0.000 0.904 166 L HN -0.106 nan 8.230 nan 0.000 0.435 167 F N 0.772 120.849 119.950 0.212 0.000 2.043 167 F HA -0.330 4.199 4.527 0.003 0.000 0.297 167 F C 2.618 178.586 175.800 0.280 0.000 1.121 167 F CA 2.398 60.569 58.000 0.284 0.000 1.199 167 F CB -0.386 38.755 39.000 0.236 0.000 0.968 167 F HN 0.313 nan 8.300 nan 0.000 0.478 168 E N -0.126 120.372 120.200 0.497 0.000 2.077 168 E HA -0.225 4.126 4.350 0.002 0.000 0.193 168 E C 2.199 178.928 176.600 0.215 0.000 0.989 168 E CA 1.117 57.720 56.400 0.339 0.000 0.800 168 E CB -0.365 29.488 29.700 0.255 0.000 0.746 168 E HN 0.461 nan 8.360 nan 0.000 0.452 169 A N 0.105 123.044 122.820 0.198 0.000 1.930 169 A HA -0.178 4.143 4.320 0.002 0.000 0.217 169 A C 2.015 179.697 177.584 0.164 0.000 1.175 169 A CA 1.328 53.456 52.037 0.152 0.000 0.627 169 A CB -0.807 18.265 19.000 0.121 0.000 0.815 169 A HN 0.584 nan 8.150 nan 0.000 0.443 170 Y N 0.503 120.871 120.300 0.113 0.000 2.200 170 Y HA -0.132 4.419 4.550 0.002 0.000 0.290 170 Y C 2.284 178.284 175.900 0.167 0.000 1.137 170 Y CA 1.656 59.842 58.100 0.143 0.000 1.163 170 Y CB -0.367 38.166 38.460 0.122 0.000 0.988 170 Y HN 0.054 nan 8.280 nan 0.000 0.518 171 V N 0.618 120.484 119.914 -0.081 0.000 2.287 171 V HA -0.308 3.813 4.120 0.002 0.000 0.248 171 V C 2.356 178.387 176.094 -0.104 0.000 1.053 171 V CA 2.311 64.533 62.300 -0.129 0.000 1.027 171 V CB -0.711 31.128 31.823 0.028 0.000 0.646 171 V HN 0.413 nan 8.190 nan 0.000 0.447 172 E N 0.066 120.265 120.200 -0.003 0.000 2.051 172 E HA -0.263 4.088 4.350 0.002 0.000 0.192 172 E C 1.959 178.576 176.600 0.027 0.000 0.991 172 E CA 1.834 58.251 56.400 0.028 0.000 0.799 172 E CB -0.485 29.259 29.700 0.074 0.000 0.748 172 E HN 0.516 nan 8.360 nan 0.000 0.449 173 F N 0.998 120.869 119.950 -0.131 0.000 2.126 173 F HA -0.204 4.324 4.527 0.002 0.000 0.299 173 F C 2.316 178.014 175.800 -0.171 0.000 1.096 173 F CA 2.060 59.982 58.000 -0.129 0.000 1.255 173 F CB -0.480 38.463 39.000 -0.095 0.000 0.997 173 F HN 0.173 nan 8.300 nan 0.000 0.479 174 S N -1.776 113.765 115.700 -0.265 0.000 2.489 174 S HA -0.052 4.419 4.470 0.002 0.000 0.228 174 S C 1.899 176.504 174.600 0.009 0.000 0.995 174 S CA 0.855 58.929 58.200 -0.211 0.000 0.934 174 S CB -0.415 62.596 63.200 -0.316 0.000 0.771 174 S HN 0.294 nan 8.310 nan 0.000 0.522 175 S N 1.177 116.865 115.700 -0.020 0.000 2.470 175 S HA 0.106 4.577 4.470 0.002 0.000 0.225 175 S C 1.807 176.465 174.600 0.098 0.000 1.006 175 S CA 0.604 58.858 58.200 0.089 0.000 0.934 175 S CB -0.325 62.881 63.200 0.010 0.000 0.778 175 S HN 0.418 nan 8.310 nan 0.000 0.517 176 V N 2.893 122.790 119.914 -0.028 0.000 2.282 176 V HA -0.157 3.964 4.120 0.002 0.000 0.249 176 V C -0.704 175.343 176.094 -0.078 0.000 1.057 176 V CA 1.900 64.159 62.300 -0.068 0.000 1.032 176 V CB -1.730 30.006 31.823 -0.145 0.000 0.645 176 V HN 0.333 nan 8.190 nan 0.000 0.447 177 P HA -0.147 nan 4.420 nan 0.000 0.218 177 P C 1.170 178.304 177.300 -0.276 0.000 1.148 177 P CA 1.544 64.495 63.100 -0.248 0.000 0.822 177 P CB -0.111 31.375 31.700 -0.358 0.000 0.784 178 W N -0.282 120.971 121.300 -0.078 0.000 2.409 178 W HA 0.038 4.699 4.660 0.002 0.000 0.299 178 W C 2.625 179.107 176.519 -0.062 0.000 1.203 178 W CA 0.727 58.034 57.345 -0.064 0.000 1.298 178 W CB -0.756 28.674 29.460 -0.049 0.000 1.127 178 W HN -0.169 nan 8.180 nan 0.000 0.528 179 R N -0.578 120.006 120.500 0.139 0.000 2.062 179 R HA -0.054 4.287 4.340 0.002 0.000 0.229 179 R C 1.756 178.063 176.300 0.011 0.000 1.128 179 R CA 1.985 58.123 56.100 0.064 0.000 0.960 179 R CB -0.829 29.497 30.300 0.042 0.000 0.855 179 R HN 0.226 nan 8.270 nan 0.000 0.432 180 T N -3.359 111.181 114.554 -0.023 0.000 3.058 180 T HA 0.242 4.593 4.350 0.002 0.000 0.278 180 T C 0.786 175.440 174.700 -0.077 0.000 0.974 180 T CA -0.157 61.917 62.100 -0.044 0.000 0.893 180 T CB 0.907 69.751 68.868 -0.039 0.000 1.138 180 T HN 0.183 nan 8.240 nan 0.000 0.529 181 G N 1.184 109.914 108.800 -0.116 0.000 2.588 181 G HA2 0.465 4.426 3.960 0.002 0.000 0.278 181 G HA3 0.465 4.426 3.960 0.002 0.000 0.278 181 G C 0.791 175.598 174.900 -0.156 0.000 1.307 181 G CA 0.082 45.083 45.100 -0.166 0.000 1.016 181 G HN 0.762 nan 8.290 nan 0.000 0.503 182 V N -3.114 116.692 119.914 -0.181 0.000 3.426 182 V HA 0.409 4.530 4.120 0.002 0.000 0.279 182 V C 0.816 176.806 176.094 -0.173 0.000 1.544 182 V CA -0.168 62.045 62.300 -0.145 0.000 1.017 182 V CB -0.897 30.866 31.823 -0.100 0.000 0.821 182 V HN 0.394 nan 8.190 nan 0.000 0.432 183 L N 3.298 124.372 121.223 -0.249 0.000 2.461 183 L HA 0.382 4.723 4.340 0.002 0.000 0.272 183 L C 1.133 177.837 176.870 -0.276 0.000 1.197 183 L CA 0.679 55.363 54.840 -0.261 0.000 0.836 183 L CB 0.963 42.814 42.059 -0.346 0.000 1.105 183 L HN 0.543 nan 8.230 nan 0.000 0.477 184 S N 1.895 117.465 115.700 -0.217 0.000 2.573 184 S HA 0.115 4.586 4.470 0.002 0.000 0.277 184 S C -1.788 172.577 174.600 -0.392 0.000 1.346 184 S CA -1.075 56.979 58.200 -0.245 0.000 1.034 184 S CB 0.754 63.849 63.200 -0.174 0.000 0.879 184 S HN 0.437 nan 8.310 nan 0.000 0.528 185 P HA -0.130 nan 4.420 nan 0.000 0.216 185 P C 1.382 178.267 177.300 -0.692 0.000 1.150 185 P CA 1.295 63.943 63.100 -0.753 0.000 0.843 185 P CB 0.047 31.027 31.700 -1.200 0.000 0.787 186 K N -0.057 120.014 120.400 -0.549 0.000 2.057 186 K HA -0.117 4.204 4.320 0.002 0.000 0.207 186 K C 2.007 178.193 176.600 -0.689 0.000 1.049 186 K CA 1.340 57.356 56.287 -0.453 0.000 0.931 186 K CB -0.538 31.718 32.500 -0.407 0.000 0.714 186 K HN 0.054 nan 8.250 nan 0.000 0.440 187 I N 1.135 121.427 120.570 -0.463 0.000 2.315 187 I HA -0.249 3.922 4.170 0.002 0.000 0.248 187 I C 2.134 178.179 176.117 -0.119 0.000 1.117 187 I CA 1.099 62.271 61.300 -0.214 0.000 1.404 187 I CB -0.146 37.841 38.000 -0.021 0.000 1.071 187 I HN 0.154 nan 8.210 nan 0.000 0.419 188 K N 0.639 120.893 120.400 -0.243 0.000 2.032 188 K HA -0.200 4.121 4.320 0.002 0.000 0.209 188 K C 2.031 178.687 176.600 0.094 0.000 1.048 188 K CA 1.325 57.491 56.287 -0.201 0.000 0.927 188 K CB -0.189 31.983 32.500 -0.547 0.000 0.712 188 K HN 0.272 nan 8.250 nan 0.000 0.441 189 E N 0.419 120.690 120.200 0.119 0.000 2.077 189 E HA -0.093 4.258 4.350 0.002 0.000 0.193 189 E C 1.084 177.879 176.600 0.325 0.000 0.989 189 E CA 0.699 57.264 56.400 0.276 0.000 0.800 189 E CB -0.261 29.617 29.700 0.296 0.000 0.746 189 E HN 0.063 nan 8.360 nan 0.000 0.452 193 C N 1.183 120.479 119.300 -0.006 0.000 2.413 193 C HA -0.155 4.306 4.460 0.002 0.000 0.277 193 C C 2.844 177.830 174.990 -0.007 0.000 1.265 193 C CA 1.802 60.851 59.018 0.051 0.000 1.752 193 C CB -1.321 26.512 27.740 0.155 0.000 1.998 193 C HN 0.652 nan 8.230 nan 0.000 0.489 194 A N 1.231 124.052 122.820 0.002 0.000 1.877 194 A HA -0.150 4.171 4.320 0.002 0.000 0.216 194 A C 1.842 179.506 177.584 0.134 0.000 1.186 194 A CA 2.069 54.143 52.037 0.061 0.000 0.620 194 A CB -0.849 18.208 19.000 0.095 0.000 0.822 194 A HN 0.700 nan 8.150 nan 0.000 0.443 195 F N -0.171 119.866 119.950 0.145 0.000 2.293 195 F HA 0.027 4.555 4.527 0.002 0.000 0.297 195 F C 1.318 177.292 175.800 0.289 0.000 1.089 195 F CA 1.071 59.171 58.000 0.167 0.000 1.377 195 F CB -0.641 38.414 39.000 0.092 0.000 1.051 195 F HN 0.085 nan 8.300 nan 0.000 0.511 196 D N 1.258 121.740 120.400 0.136 0.000 2.183 196 D HA -0.008 4.633 4.640 0.002 0.000 0.203 196 D C 2.246 178.688 176.300 0.236 0.000 0.969 196 D CA 1.427 55.625 54.000 0.330 0.000 0.842 196 D CB -0.241 40.710 40.800 0.251 0.000 0.957 196 D HN 0.459 nan 8.370 nan 0.000 0.484 197 A N 0.275 123.188 122.820 0.155 0.000 2.178 197 A HA 0.042 4.364 4.320 0.002 0.000 0.211 197 A C 1.320 178.986 177.584 0.136 0.000 1.157 197 A CA 0.014 52.121 52.037 0.116 0.000 0.780 197 A CB -0.045 18.997 19.000 0.071 0.000 0.828 197 A HN 0.110 nan 8.150 nan 0.000 0.476 198 S N -0.083 115.732 115.700 0.191 0.000 2.552 198 S HA 0.276 4.747 4.470 0.002 0.000 0.289 198 S C 1.482 176.188 174.600 0.177 0.000 1.304 198 S CA 0.159 58.471 58.200 0.187 0.000 1.063 198 S CB 0.736 64.078 63.200 0.236 0.000 0.848 198 S HN 0.859 nan 8.310 nan 0.000 0.499 199 A N 3.838 126.739 122.820 0.135 0.000 2.032 199 A HA -0.089 4.232 4.320 0.002 0.000 0.221 199 A C 2.267 179.938 177.584 0.145 0.000 1.165 199 A CA 2.149 54.259 52.037 0.122 0.000 0.645 199 A CB -1.478 17.579 19.000 0.095 0.000 0.807 199 A HN 1.160 nan 8.150 nan 0.000 0.453 200 T N -5.101 109.556 114.554 0.172 0.000 3.113 200 T HA -0.031 4.320 4.350 0.002 0.000 0.263 200 T C 1.358 176.224 174.700 0.278 0.000 1.143 200 T CA 1.704 63.916 62.100 0.187 0.000 1.090 200 T CB -0.190 68.777 68.868 0.164 0.000 0.922 200 T HN 0.610 nan 8.240 nan 0.000 0.521 201 H N 0.226 119.394 119.070 0.163 0.000 1.855 201 H HA 0.435 4.992 4.556 0.002 0.000 0.178 201 H C 0.597 176.052 175.328 0.211 0.000 0.923 201 H CA -0.142 56.029 56.048 0.205 0.000 0.993 201 H CB 0.154 30.085 29.762 0.282 0.000 1.078 201 H HN 0.171 nan 8.280 nan 0.000 0.349 202 L N 1.313 122.638 121.223 0.169 0.000 3.677 202 L HA -0.283 4.058 4.340 0.002 0.000 0.464 202 L C -1.006 175.851 176.870 -0.022 0.000 1.278 202 L CA 0.460 55.340 54.840 0.066 0.000 0.806 202 L CB -1.426 40.666 42.059 0.055 0.000 1.610 202 L HN 0.388 nan 8.230 nan 0.000 0.867 203 Y N -0.602 119.577 120.300 -0.202 0.000 2.676 203 Y HA 0.384 4.935 4.550 0.002 0.000 0.338 203 Y C 1.082 176.886 175.900 -0.159 0.000 1.057 203 Y CA -0.203 57.709 58.100 -0.314 0.000 1.314 203 Y CB 0.814 38.943 38.460 -0.551 0.000 1.164 203 Y HN 0.052 nan 8.280 nan 0.000 0.509 204 V N 7.467 127.109 119.914 -0.453 0.000 2.343 204 V HA -0.185 3.936 4.120 0.002 0.000 0.247 204 V C -0.724 175.126 176.094 -0.407 0.000 1.051 204 V CA 1.906 64.010 62.300 -0.327 0.000 1.036 204 V CB -1.285 30.398 31.823 -0.234 0.000 0.654 204 V HN 0.560 nan 8.190 nan 0.000 0.451 205 P HA -0.131 nan 4.420 nan 0.000 0.215 205 P C 1.728 178.847 177.300 -0.303 0.000 1.157 205 P CA 1.940 64.732 63.100 -0.512 0.000 0.868 205 P CB -0.330 30.977 31.700 -0.655 0.000 0.788 206 G N -0.211 108.470 108.800 -0.197 0.000 2.402 206 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 206 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 206 G C 1.468 176.470 174.900 0.170 0.000 1.162 206 G CA 0.480 45.719 45.100 0.233 0.000 0.777 206 G HN 0.199 nan 8.290 nan 0.000 0.539 207 L N 0.855 122.130 121.223 0.088 0.000 2.012 207 L HA 0.015 4.356 4.340 0.002 0.000 0.210 207 L C 2.643 179.519 176.870 0.011 0.000 1.073 207 L CA 2.497 57.384 54.840 0.077 0.000 0.748 207 L CB -0.600 41.477 42.059 0.031 0.000 0.891 207 L HN 0.247 nan 8.230 nan 0.000 0.431 208 K N -1.065 119.292 120.400 -0.072 0.000 2.057 208 K HA -0.217 4.104 4.320 0.002 0.000 0.207 208 K C 2.156 178.676 176.600 -0.133 0.000 1.049 208 K CA 1.760 57.991 56.287 -0.093 0.000 0.931 208 K CB -0.331 32.097 32.500 -0.120 0.000 0.714 208 K HN 0.319 nan 8.250 nan 0.000 0.440 209 L N 1.039 122.125 121.223 -0.228 0.000 1.994 209 L HA -0.202 4.139 4.340 0.002 0.000 0.208 209 L C 2.103 178.758 176.870 -0.359 0.000 1.071 209 L CA 1.953 56.562 54.840 -0.386 0.000 0.745 209 L CB -0.686 41.012 42.059 -0.602 0.000 0.892 209 L HN 0.314 nan 8.230 nan 0.000 0.431 210 H N -0.639 118.401 119.070 -0.049 0.000 2.462 210 H HA 0.028 4.585 4.556 0.002 0.000 0.292 210 H C 2.434 177.793 175.328 0.052 0.000 1.049 210 H CA 1.619 57.664 56.048 -0.005 0.000 1.334 210 H CB -0.057 29.717 29.762 0.020 0.000 1.404 210 H HN 0.418 nan 8.280 nan 0.000 0.544 211 I N 0.493 121.129 120.570 0.110 0.000 2.179 211 I HA -0.256 3.915 4.170 0.002 0.000 0.242 211 I C 2.882 179.031 176.117 0.052 0.000 1.088 211 I CA 1.058 62.417 61.300 0.099 0.000 1.357 211 I CB -0.169 37.865 38.000 0.057 0.000 1.051 211 I HN 0.090 nan 8.210 nan 0.000 0.409 212 R N 0.856 121.346 120.500 -0.016 0.000 2.081 212 R HA -0.170 4.171 4.340 0.002 0.000 0.235 212 R C 2.137 178.395 176.300 -0.069 0.000 1.131 212 R CA 1.595 57.666 56.100 -0.049 0.000 0.960 212 R CB -0.121 30.127 30.300 -0.087 0.000 0.856 212 R HN 0.369 nan 8.270 nan 0.000 0.436 213 N N 0.634 119.294 118.700 -0.067 0.000 2.084 213 N HA -0.161 4.580 4.740 0.002 0.000 0.190 213 N C 1.594 177.077 175.510 -0.046 0.000 1.030 213 N CA 1.614 54.604 53.050 -0.100 0.000 0.849 213 N CB -0.473 38.043 38.487 0.048 0.000 1.012 213 N HN 0.274 nan 8.380 nan 0.000 0.423 214 A N 1.261 124.154 122.820 0.121 0.000 1.902 214 A HA -0.070 4.251 4.320 0.002 0.000 0.217 214 A C 2.399 180.041 177.584 0.096 0.000 1.181 214 A CA 0.967 53.100 52.037 0.160 0.000 0.623 214 A CB -0.826 18.308 19.000 0.223 0.000 0.818 214 A HN 0.227 nan 8.150 nan 0.000 0.443 215 L N -0.834 120.424 121.223 0.058 0.000 2.013 215 L HA -0.244 4.097 4.340 0.002 0.000 0.212 215 L C 2.869 179.726 176.870 -0.021 0.000 1.073 215 L CA 1.457 56.314 54.840 0.029 0.000 0.753 215 L CB -0.526 41.540 42.059 0.012 0.000 0.890 215 L HN 0.331 nan 8.230 nan 0.000 0.432 216 R N -0.548 119.884 120.500 -0.115 0.000 2.096 216 R HA -0.163 4.178 4.340 0.002 0.000 0.235 216 R C 1.829 178.018 176.300 -0.185 0.000 1.127 216 R CA 1.296 57.276 56.100 -0.200 0.000 0.968 216 R CB -0.632 29.461 30.300 -0.345 0.000 0.861 216 R HN 0.376 nan 8.270 nan 0.000 0.440 217 Y N -0.166 120.137 120.300 0.005 0.000 2.502 217 Y HA 0.174 4.725 4.550 0.002 0.000 0.295 217 Y C 1.540 177.429 175.900 -0.018 0.000 1.193 217 Y CA 0.485 58.580 58.100 -0.008 0.000 1.295 217 Y CB -0.152 38.291 38.460 -0.028 0.000 1.059 217 Y HN 0.342 nan 8.280 nan 0.000 0.514 218 G N -0.818 108.048 108.800 0.110 0.000 2.144 218 G HA2 -0.137 3.824 3.960 0.002 0.000 0.218 218 G HA3 -0.137 3.824 3.960 0.002 0.000 0.218 218 G C 0.406 175.360 174.900 0.090 0.000 0.988 218 G CA -0.271 44.879 45.100 0.082 0.000 0.659 218 G HN 0.613 nan 8.290 nan 0.000 0.522 219 A N 0.585 123.469 122.820 0.105 0.000 2.498 219 A HA 0.643 4.964 4.320 0.002 0.000 0.239 219 A C 1.078 178.740 177.584 0.130 0.000 1.068 219 A CA 1.369 53.508 52.037 0.171 0.000 0.766 219 A CB 0.164 19.326 19.000 0.271 0.000 1.003 219 A HN 1.848 nan 8.150 nan 0.000 0.497 220 T N -0.971 113.659 114.554 0.127 0.000 2.927 220 T HA 0.562 4.913 4.350 0.002 0.000 0.281 220 T C 1.296 176.018 174.700 0.036 0.000 0.998 220 T CA -0.092 62.047 62.100 0.064 0.000 1.019 220 T CB 1.391 70.287 68.868 0.046 0.000 1.061 220 T HN 1.306 nan 8.240 nan 0.000 0.518 221 A N 0.940 123.760 122.820 -0.001 0.000 1.948 221 A HA -0.123 4.198 4.320 0.002 0.000 0.220 221 A C 2.111 179.642 177.584 -0.089 0.000 1.177 221 A CA 1.980 53.999 52.037 -0.029 0.000 0.636 221 A CB -1.077 17.903 19.000 -0.034 0.000 0.815 221 A HN 0.915 nan 8.150 nan 0.000 0.449 222 E N -0.025 120.069 120.200 -0.176 0.000 2.106 222 E HA -0.107 4.244 4.350 0.002 0.000 0.192 222 E C 1.927 178.357 176.600 -0.284 0.000 0.984 222 E CA 1.333 57.496 56.400 -0.394 0.000 0.806 222 E CB -0.269 28.864 29.700 -0.946 0.000 0.750 222 E HN 0.769 nan 8.360 nan 0.000 0.458 223 E N 0.230 120.357 120.200 -0.121 0.000 2.058 223 E HA -0.125 4.226 4.350 0.002 0.000 0.194 223 E C 0.585 177.109 176.600 -0.128 0.000 0.997 223 E CA 0.459 56.842 56.400 -0.027 0.000 0.801 223 E CB -0.080 29.717 29.700 0.162 0.000 0.746 223 E HN 0.161 nan 8.360 nan 0.000 0.450 227 L N 1.811 122.898 121.223 -0.226 0.000 2.012 227 L HA -0.105 4.236 4.340 0.002 0.000 0.210 227 L C 2.177 178.965 176.870 -0.137 0.000 1.073 227 L CA 1.611 56.305 54.840 -0.243 0.000 0.748 227 L CB -0.180 41.659 42.059 -0.367 0.000 0.891 227 L HN 0.286 nan 8.230 nan 0.000 0.431 228 L N -0.420 120.743 121.223 -0.100 0.000 2.083 228 L HA -0.233 4.108 4.340 0.002 0.000 0.209 228 L C 2.537 179.371 176.870 -0.060 0.000 1.083 228 L CA 1.423 56.231 54.840 -0.053 0.000 0.752 228 L CB -0.642 41.399 42.059 -0.030 0.000 0.899 228 L HN 0.368 nan 8.230 nan 0.000 0.433 229 E N 0.441 120.591 120.200 -0.083 0.000 2.038 229 E HA -0.250 4.101 4.350 0.002 0.000 0.195 229 E C 2.242 178.728 176.600 -0.189 0.000 1.000 229 E CA 1.509 57.839 56.400 -0.115 0.000 0.803 229 E CB -0.198 29.433 29.700 -0.114 0.000 0.750 229 E HN 0.469 nan 8.360 nan 0.000 0.448 230 I N 0.734 121.206 120.570 -0.164 0.000 2.127 230 I HA -0.283 3.888 4.170 0.002 0.000 0.241 230 I C 2.417 178.451 176.117 -0.138 0.000 1.075 230 I CA 1.008 62.208 61.300 -0.168 0.000 1.334 230 I CB -0.337 37.577 38.000 -0.144 0.000 1.040 230 I HN -0.011 nan 8.210 nan 0.000 0.405 231 V N 0.057 119.920 119.914 -0.085 0.000 2.490 231 V HA -0.243 3.878 4.120 0.002 0.000 0.250 231 V C 2.431 178.509 176.094 -0.027 0.000 1.061 231 V CA 1.945 64.227 62.300 -0.030 0.000 1.064 231 V CB -0.617 31.211 31.823 0.008 0.000 0.670 231 V HN 0.377 nan 8.190 nan 0.000 0.461 232 S N -0.053 115.620 115.700 -0.045 0.000 2.440 232 S HA -0.129 4.342 4.470 0.002 0.000 0.238 232 S C 1.821 176.433 174.600 0.020 0.000 1.010 232 S CA 1.228 59.442 58.200 0.024 0.000 0.972 232 S CB -0.136 63.114 63.200 0.083 0.000 0.774 232 S HN 0.458 nan 8.310 nan 0.000 0.501 233 V N 2.039 121.846 119.914 -0.178 0.000 3.129 233 V HA -0.070 4.051 4.120 0.002 0.000 0.259 233 V C 2.543 178.614 176.094 -0.039 0.000 1.116 233 V CA 1.624 63.817 62.300 -0.179 0.000 1.127 233 V CB -1.218 30.419 31.823 -0.310 0.000 0.742 233 V HN 0.722 nan 8.190 nan 0.000 0.474 234 T N -1.625 112.865 114.554 -0.108 0.000 3.051 234 T HA -0.061 4.290 4.350 0.002 0.000 0.269 234 T C 1.916 176.359 174.700 -0.428 0.000 1.127 234 T CA 1.131 63.011 62.100 -0.367 0.000 1.107 234 T CB -0.364 68.406 68.868 -0.164 0.000 0.898 234 T HN 0.449 nan 8.240 nan 0.000 0.517 235 G N 1.374 110.110 108.800 -0.108 0.000 2.470 235 G HA2 -0.111 3.850 3.960 0.002 0.000 0.220 235 G HA3 -0.111 3.850 3.960 0.002 0.000 0.220 235 G C 1.277 176.161 174.900 -0.027 0.000 1.121 235 G CA 0.573 45.659 45.100 -0.024 0.000 0.766 235 G HN 0.525 nan 8.290 nan 0.000 0.553 236 I N 0.928 121.485 120.570 -0.020 0.000 2.530 236 I HA -0.175 3.996 4.170 0.002 0.000 0.257 236 I C 2.276 178.389 176.117 -0.008 0.000 1.179 236 I CA 0.737 62.078 61.300 0.069 0.000 1.440 236 I CB -0.226 37.895 38.000 0.201 0.000 1.087 236 I HN 0.217 nan 8.210 nan 0.000 0.440 237 H N 0.001 118.987 119.070 -0.141 0.000 2.422 237 H HA -0.052 4.505 4.556 0.002 0.000 0.298 237 H C 2.299 177.506 175.328 -0.202 0.000 1.098 237 H CA 0.933 56.737 56.048 -0.406 0.000 1.315 237 H CB -1.210 28.086 29.762 -0.777 0.000 1.382 237 H HN 0.415 nan 8.280 nan 0.000 0.523 238 G N 0.682 109.491 108.800 0.014 0.000 2.529 238 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 238 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 238 G C 2.021 176.912 174.900 -0.015 0.000 1.177 238 G CA 1.816 46.922 45.100 0.011 0.000 0.773 238 G HN 0.569 nan 8.290 nan 0.000 0.573 239 A N 0.531 123.340 122.820 -0.018 0.000 1.897 239 A HA 0.059 4.380 4.320 0.002 0.000 0.215 239 A C 2.175 179.662 177.584 -0.161 0.000 1.181 239 A CA 1.852 53.846 52.037 -0.072 0.000 0.620 239 A CB -0.357 18.653 19.000 0.016 0.000 0.821 239 A HN 0.477 nan 8.150 nan 0.000 0.443 240 E N -0.629 119.467 120.200 -0.172 0.000 2.058 240 E HA -0.217 4.134 4.350 0.002 0.000 0.194 240 E C 1.948 178.508 176.600 -0.066 0.000 0.997 240 E CA 1.338 57.620 56.400 -0.198 0.000 0.801 240 E CB -0.291 29.401 29.700 -0.012 0.000 0.746 240 E HN 0.501 nan 8.360 nan 0.000 0.450 241 L N 0.566 121.796 121.223 0.013 0.000 2.017 241 L HA -0.053 4.288 4.340 0.002 0.000 0.208 241 L C 2.188 179.050 176.870 -0.013 0.000 1.073 241 L CA 2.310 57.174 54.840 0.040 0.000 0.745 241 L CB -0.831 41.272 42.059 0.073 0.000 0.894 241 L HN 0.105 nan 8.230 nan 0.000 0.432 242 G N -1.541 107.236 108.800 -0.038 0.000 2.464 242 G HA2 -0.079 3.882 3.960 0.002 0.000 0.217 242 G HA3 -0.079 3.882 3.960 0.002 0.000 0.217 242 G C 1.557 176.416 174.900 -0.068 0.000 1.138 242 G CA 0.641 45.712 45.100 -0.048 0.000 0.793 242 G HN 0.638 nan 8.290 nan 0.000 0.539 243 A N 1.850 124.610 122.820 -0.100 0.000 1.845 243 A HA 0.054 4.375 4.320 0.002 0.000 0.215 243 A C 0.739 178.276 177.584 -0.078 0.000 1.195 243 A CA 1.930 53.901 52.037 -0.110 0.000 0.616 243 A CB -1.179 17.716 19.000 -0.175 0.000 0.832 243 A HN 0.350 nan 8.150 nan 0.000 0.443 244 P HA -0.122 nan 4.420 nan 0.000 0.216 244 P C 1.475 178.754 177.300 -0.034 0.000 1.150 244 P CA 0.871 63.943 63.100 -0.046 0.000 0.837 244 P CB -0.186 31.490 31.700 -0.039 0.000 0.786 245 L N -1.605 119.598 121.223 -0.033 0.000 2.046 245 L HA -0.174 4.167 4.340 0.002 0.000 0.208 245 L C 2.394 179.247 176.870 -0.028 0.000 1.077 245 L CA 1.018 55.843 54.840 -0.026 0.000 0.747 245 L CB -1.019 41.027 42.059 -0.022 0.000 0.896 245 L HN 0.015 nan 8.230 nan 0.000 0.432 246 L N -0.007 121.194 121.223 -0.036 0.000 2.027 246 L HA -0.192 4.149 4.340 0.002 0.000 0.206 246 L C 2.411 179.263 176.870 -0.030 0.000 1.074 246 L CA 1.773 56.592 54.840 -0.036 0.000 0.745 246 L CB -0.575 41.455 42.059 -0.048 0.000 0.898 246 L HN 0.197 nan 8.230 nan 0.000 0.433 247 E N -0.389 119.792 120.200 -0.031 0.000 2.085 247 E HA -0.251 4.100 4.350 0.002 0.000 0.194 247 E C 2.125 178.715 176.600 -0.018 0.000 0.994 247 E CA 1.240 57.627 56.400 -0.023 0.000 0.801 247 E CB -0.305 29.382 29.700 -0.022 0.000 0.743 247 E HN 0.669 nan 8.360 nan 0.000 0.453 248 A N 1.429 124.238 122.820 -0.018 0.000 1.902 248 A HA -0.098 4.223 4.320 0.002 0.000 0.217 248 A C 2.386 179.962 177.584 -0.013 0.000 1.181 248 A CA 1.675 53.704 52.037 -0.014 0.000 0.623 248 A CB -0.582 18.409 19.000 -0.014 0.000 0.818 248 A HN 0.297 nan 8.150 nan 0.000 0.443 249 A N -0.269 122.542 122.820 -0.015 0.000 1.902 249 A HA -0.021 4.300 4.320 0.002 0.000 0.217 249 A C 2.182 179.758 177.584 -0.013 0.000 1.181 249 A CA 1.472 53.501 52.037 -0.014 0.000 0.623 249 A CB -0.637 18.354 19.000 -0.016 0.000 0.818 249 A HN 0.459 nan 8.150 nan 0.000 0.443 250 L N -0.569 120.645 121.223 -0.015 0.000 1.989 250 L HA -0.235 4.106 4.340 0.002 0.000 0.211 250 L C 2.668 179.532 176.870 -0.010 0.000 1.071 250 L CA 2.072 56.904 54.840 -0.013 0.000 0.749 250 L CB -0.445 41.605 42.059 -0.015 0.000 0.890 250 L HN 0.417 nan 8.230 nan 0.000 0.431 251 K N 0.089 120.484 120.400 -0.009 0.000 2.032 251 K HA -0.253 4.068 4.320 0.002 0.000 0.209 251 K C 2.372 178.968 176.600 -0.007 0.000 1.048 251 K CA 1.641 57.923 56.287 -0.007 0.000 0.927 251 K CB -0.078 32.418 32.500 -0.007 0.000 0.712 251 K HN 0.117 nan 8.250 nan 0.000 0.441 252 R N 0.335 120.831 120.500 -0.008 0.000 2.096 252 R HA -0.084 4.258 4.340 0.002 0.000 0.235 252 R C 2.094 178.390 176.300 -0.007 0.000 1.127 252 R CA 1.766 57.862 56.100 -0.007 0.000 0.968 252 R CB -0.132 30.163 30.300 -0.008 0.000 0.861 252 R HN 0.261 nan 8.270 nan 0.000 0.440 253 S N -1.376 114.320 115.700 -0.007 0.000 2.603 253 S HA 0.102 4.573 4.470 0.002 0.000 0.220 253 S C 1.164 175.760 174.600 -0.006 0.000 0.967 253 S CA 0.530 58.726 58.200 -0.007 0.000 0.920 253 S CB 0.578 63.773 63.200 -0.008 0.000 0.773 253 S HN 0.568 nan 8.310 nan 0.000 0.529 254 G N 0.268 109.065 108.800 -0.006 0.000 2.157 254 G HA2 -0.224 3.737 3.960 0.002 0.000 0.239 254 G HA3 -0.224 3.737 3.960 0.002 0.000 0.239 254 G C 0.979 175.876 174.900 -0.005 0.000 0.982 254 G CA 0.122 45.219 45.100 -0.005 0.000 0.650 254 G HN 1.171 nan 8.290 nan 0.000 0.527 255 A N 0.182 122.998 122.820 -0.006 0.000 1.978 255 A HA 0.407 4.728 4.320 0.002 0.000 0.220 255 A C 2.510 180.091 177.584 -0.004 0.000 1.170 255 A CA 2.270 54.303 52.037 -0.006 0.000 0.636 255 A CB -0.471 18.524 19.000 -0.008 0.000 0.810 255 A HN 1.835 nan 8.150 nan 0.000 0.448 256 A N -0.837 121.981 122.820 -0.004 0.000 2.337 256 A HA 0.639 4.960 4.320 0.002 0.000 0.227 256 A C 1.220 178.804 177.584 -0.002 0.000 1.259 256 A CA 0.617 52.653 52.037 -0.002 0.000 0.870 256 A CB -1.025 17.974 19.000 -0.002 0.000 0.927 256 A HN 0.896 nan 8.150 nan 0.000 0.497 257 A N 0.000 122.819 122.820 -0.002 0.000 2.254 257 A HA 0.000 4.321 4.320 0.002 0.000 0.244 257 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 257 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 257 A HN 0.000 nan 8.150 nan 0.000 0.486