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 2i54_1_C DATA FIRST_RESID 4 DATA SEQUENCE KAILLFDVDG TLTPPRNPET HDMKEALLKA RAAGFKLGVV GGSDFAKQKE DATA SEQUENCE QLGESILEDF DYVFSENGLL AYKDGKEFHR NSLLRALGNE KVVAFVKKCL DATA SEQUENCE HLIADLDIPV QRGTFVEFRN GMFNVSPIGR NCSQQERDEF ENLDKERHIR DATA SEQUENCE EKLIRELKEA FPDYQLAYSV GGQISFDVFP KGWDKTYCLQ FVENDFETIH DATA SEQUENCE FFGDKTSEGG NDYEIFTDSR TIGHSVKTYK DTIAILEALL ED 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.792 176.600 0.320 0.000 0.988 4 K CA 0.000 56.369 56.287 0.137 0.000 0.838 4 K CB 0.000 32.526 32.500 0.043 0.000 1.064 5 A N 0.976 123.974 122.820 0.297 0.000 2.380 5 A HA 0.831 5.162 4.320 0.019 0.000 0.315 5 A C -1.395 176.336 177.584 0.244 0.000 1.101 5 A CA -0.518 51.725 52.037 0.343 0.000 0.771 5 A CB 0.974 20.207 19.000 0.388 0.000 1.287 5 A HN 0.219 nan 8.150 nan 0.000 0.436 6 I N 1.461 122.015 120.570 -0.026 0.000 2.509 6 I HA 0.536 4.717 4.170 0.019 0.000 0.293 6 I C -1.449 174.696 176.117 0.047 0.000 1.020 6 I CA -1.062 60.095 61.300 -0.238 0.000 1.088 6 I CB 1.445 38.849 38.000 -0.993 0.000 1.267 6 I HN 0.571 nan 8.210 nan 0.000 0.430 7 L N 8.080 129.352 121.223 0.082 0.000 2.280 7 L HA 0.492 4.844 4.340 0.019 0.000 0.287 7 L C -0.924 175.816 176.870 -0.216 0.000 1.023 7 L CA -0.549 54.265 54.840 -0.042 0.000 0.819 7 L CB 1.146 43.148 42.059 -0.095 0.000 1.212 7 L HN 0.449 nan 8.230 nan 0.000 0.420 8 L N 4.155 125.253 121.223 -0.209 0.000 2.296 8 L HA 0.563 4.915 4.340 0.019 0.000 0.286 8 L C -0.982 175.776 176.870 -0.186 0.000 1.023 8 L CA -0.311 54.523 54.840 -0.010 0.000 0.812 8 L CB 1.366 43.569 42.059 0.240 0.000 1.223 8 L HN 0.394 nan 8.230 nan 0.000 0.421 9 F N 0.627 120.694 119.950 0.195 0.000 2.529 9 F HA 0.320 4.861 4.527 0.023 0.000 0.320 9 F C 0.392 176.242 175.800 0.084 0.000 1.118 9 F CA -0.992 57.038 58.000 0.051 0.000 0.915 9 F CB 1.389 40.367 39.000 -0.038 0.000 1.161 9 F HN 0.372 nan 8.300 nan 0.000 0.445 10 D N 1.159 121.701 120.400 0.237 0.000 2.362 10 D HA 0.169 4.821 4.640 0.019 0.000 0.238 10 D C 0.765 177.162 176.300 0.162 0.000 1.212 10 D CA 0.096 54.246 54.000 0.250 0.000 0.902 10 D CB 1.598 42.559 40.800 0.268 0.000 1.180 10 D HN 0.342 nan 8.370 nan 0.000 0.445 11 V N -0.113 119.864 119.914 0.106 0.000 2.695 11 V HA 0.204 4.336 4.120 0.019 0.000 0.230 11 V C 0.645 176.756 176.094 0.027 0.000 1.110 11 V CA 0.479 62.794 62.300 0.026 0.000 1.159 11 V CB -1.079 30.730 31.823 -0.023 0.000 0.875 11 V HN 0.548 nan 8.190 nan 0.000 0.502 12 D N 0.575 120.998 120.400 0.039 0.000 2.417 12 D HA 0.424 5.076 4.640 0.019 0.000 0.250 12 D C 1.184 177.525 176.300 0.067 0.000 1.166 12 D CA 1.610 55.632 54.000 0.036 0.000 0.881 12 D CB 0.638 41.461 40.800 0.038 0.000 1.164 12 D HN 1.022 nan 8.370 nan 0.000 0.467 13 G N 2.654 111.495 108.800 0.068 0.000 2.253 13 G HA2 -0.325 3.646 3.960 0.019 0.000 0.251 13 G HA3 -0.325 3.646 3.960 0.019 0.000 0.251 13 G C 1.142 176.120 174.900 0.130 0.000 0.998 13 G CA 0.689 45.851 45.100 0.102 0.000 0.621 13 G HN 0.584 nan 8.290 nan 0.000 0.524 14 T N -0.335 114.289 114.554 0.116 0.000 3.026 14 T HA 0.364 4.725 4.350 0.019 0.000 0.245 14 T C 2.032 176.791 174.700 0.099 0.000 1.004 14 T CA 0.887 63.068 62.100 0.135 0.000 1.069 14 T CB 0.198 69.156 68.868 0.149 0.000 1.005 14 T HN 0.201 nan 8.240 nan 0.000 0.472 15 L N 1.659 122.893 121.223 0.018 0.000 2.664 15 L HA 0.307 4.659 4.340 0.019 0.000 0.233 15 L C 0.876 177.653 176.870 -0.154 0.000 1.113 15 L CA 0.160 54.950 54.840 -0.085 0.000 0.896 15 L CB 0.372 42.337 42.059 -0.156 0.000 1.163 15 L HN 0.313 nan 8.230 nan 0.000 0.497 16 T N -3.763 110.723 114.554 -0.113 0.000 2.883 16 T HA 0.550 4.911 4.350 0.019 0.000 0.296 16 T C -2.916 171.718 174.700 -0.109 0.000 1.117 16 T CA -2.178 59.779 62.100 -0.239 0.000 1.006 16 T CB 2.218 70.998 68.868 -0.147 0.000 1.191 16 T HN -0.338 nan 8.240 nan 0.000 0.508 17 P HA 0.280 nan 4.420 nan 0.000 0.269 17 P C -2.541 174.775 177.300 0.027 0.000 1.215 17 P CA -1.287 61.840 63.100 0.044 0.000 0.780 17 P CB -0.501 31.209 31.700 0.016 0.000 0.898 18 P HA 0.019 nan 4.420 nan 0.000 0.271 18 P C 0.410 177.727 177.300 0.028 0.000 1.220 18 P CA 0.184 63.313 63.100 0.049 0.000 0.768 18 P CB 0.293 32.030 31.700 0.061 0.000 0.848 19 R N 1.209 121.720 120.500 0.018 0.000 3.770 19 R HA -0.174 4.177 4.340 0.019 0.000 0.305 19 R C -1.276 175.018 176.300 -0.010 0.000 1.184 19 R CA 1.094 57.198 56.100 0.007 0.000 0.823 19 R CB -2.891 27.421 30.300 0.019 0.000 1.285 19 R HN 0.541 nan 8.270 nan 0.000 0.499 20 N N 0.437 119.122 118.700 -0.026 0.000 2.455 20 N HA 0.531 5.282 4.740 0.019 0.000 0.278 20 N C -2.961 172.502 175.510 -0.080 0.000 1.291 20 N CA -1.710 51.312 53.050 -0.047 0.000 0.780 20 N CB 2.642 41.103 38.487 -0.043 0.000 1.520 20 N HN -0.065 nan 8.380 nan 0.000 0.486 21 P HA 0.055 nan 4.420 nan 0.000 0.274 21 P C -0.410 176.784 177.300 -0.176 0.000 1.231 21 P CA -0.051 62.977 63.100 -0.120 0.000 0.790 21 P CB 0.840 32.477 31.700 -0.105 0.000 0.951 22 E N 0.734 120.817 120.200 -0.195 0.000 2.481 22 E HA 0.010 4.372 4.350 0.019 0.000 0.263 22 E C -0.413 176.019 176.600 -0.280 0.000 0.992 22 E CA 0.423 56.667 56.400 -0.261 0.000 0.938 22 E CB 0.295 29.872 29.700 -0.206 0.000 0.933 22 E HN 0.345 nan 8.360 nan 0.000 0.453 23 T N 3.589 117.926 114.554 -0.361 0.000 2.881 23 T HA 0.087 4.448 4.350 0.019 0.000 0.278 23 T C 0.914 175.506 174.700 -0.180 0.000 0.982 23 T CA -0.660 61.288 62.100 -0.254 0.000 0.989 23 T CB 0.921 69.605 68.868 -0.308 0.000 1.058 23 T HN 0.500 nan 8.240 nan 0.000 0.529 24 H N 1.343 120.364 119.070 -0.082 0.000 2.395 24 H HA -0.072 4.496 4.556 0.020 0.000 0.299 24 H C 1.902 177.205 175.328 -0.042 0.000 1.070 24 H CA 1.782 57.794 56.048 -0.060 0.000 1.356 24 H CB 0.033 29.769 29.762 -0.044 0.000 1.401 24 H HN 0.687 nan 8.280 nan 0.000 0.524 25 D N 0.070 120.540 120.400 0.117 0.000 2.218 25 D HA -0.168 4.484 4.640 0.019 0.000 0.204 25 D C 2.189 178.523 176.300 0.056 0.000 0.976 25 D CA 0.659 54.714 54.000 0.090 0.000 0.853 25 D CB -0.534 40.335 40.800 0.115 0.000 0.939 25 D HN 0.236 nan 8.370 nan 0.000 0.481 26 M N 0.436 120.054 119.600 0.029 0.000 2.123 26 M HA -0.005 4.487 4.480 0.019 0.000 0.263 26 M C 1.914 178.143 176.300 -0.118 0.000 1.069 26 M CA 1.542 56.819 55.300 -0.040 0.000 1.133 26 M CB -0.079 32.452 32.600 -0.114 0.000 1.356 26 M HN -0.169 nan 8.290 nan 0.000 0.415 27 K N -0.509 119.808 120.400 -0.138 0.000 2.103 27 K HA -0.214 4.117 4.320 0.019 0.000 0.207 27 K C 2.048 178.583 176.600 -0.110 0.000 1.048 27 K CA 1.815 58.002 56.287 -0.166 0.000 0.930 27 K CB -0.205 32.153 32.500 -0.238 0.000 0.716 27 K HN 0.363 nan 8.250 nan 0.000 0.444 28 E N 0.454 120.634 120.200 -0.034 0.000 2.047 28 E HA -0.127 4.235 4.350 0.019 0.000 0.191 28 E C 1.891 178.462 176.600 -0.049 0.000 0.987 28 E CA 1.192 57.583 56.400 -0.014 0.000 0.799 28 E CB -0.097 29.616 29.700 0.023 0.000 0.752 28 E HN 0.327 nan 8.360 nan 0.000 0.449 29 A N 0.435 123.219 122.820 -0.060 0.000 1.917 29 A HA -0.225 4.107 4.320 0.019 0.000 0.219 29 A C 2.171 179.688 177.584 -0.113 0.000 1.182 29 A CA 1.521 53.510 52.037 -0.080 0.000 0.633 29 A CB -0.783 18.162 19.000 -0.092 0.000 0.819 29 A HN 0.268 nan 8.150 nan 0.000 0.448 30 L N -0.960 120.166 121.223 -0.163 0.000 2.109 30 L HA -0.107 4.245 4.340 0.019 0.000 0.207 30 L C 2.535 179.317 176.870 -0.147 0.000 1.086 30 L CA 0.691 55.413 54.840 -0.196 0.000 0.760 30 L CB -0.475 41.395 42.059 -0.315 0.000 0.910 30 L HN 0.362 nan 8.230 nan 0.000 0.437 31 L N -0.172 120.972 121.223 -0.131 0.000 2.012 31 L HA -0.262 4.090 4.340 0.019 0.000 0.210 31 L C 2.618 179.465 176.870 -0.038 0.000 1.073 31 L CA 1.580 56.367 54.840 -0.089 0.000 0.748 31 L CB -0.475 41.543 42.059 -0.068 0.000 0.891 31 L HN 0.197 nan 8.230 nan 0.000 0.431 32 K N -0.235 120.149 120.400 -0.027 0.000 2.097 32 K HA -0.134 4.198 4.320 0.019 0.000 0.206 32 K C 2.228 178.856 176.600 0.046 0.000 1.049 32 K CA 1.251 57.542 56.287 0.006 0.000 0.933 32 K CB -0.260 32.240 32.500 -0.000 0.000 0.717 32 K HN 0.305 nan 8.250 nan 0.000 0.442 33 A N 1.489 124.327 122.820 0.030 0.000 1.858 33 A HA -0.199 4.133 4.320 0.019 0.000 0.216 33 A C 2.114 179.834 177.584 0.227 0.000 1.190 33 A CA 1.551 53.652 52.037 0.106 0.000 0.617 33 A CB -0.481 18.502 19.000 -0.029 0.000 0.827 33 A HN 0.210 nan 8.150 nan 0.000 0.443 34 R N -0.519 120.051 120.500 0.117 0.000 2.092 34 R HA -0.057 4.295 4.340 0.019 0.000 0.231 34 R C 2.210 178.566 176.300 0.094 0.000 1.119 34 R CA 1.230 57.401 56.100 0.118 0.000 0.970 34 R CB -0.345 29.969 30.300 0.025 0.000 0.864 34 R HN 0.453 nan 8.270 nan 0.000 0.440 35 A N 0.385 123.243 122.820 0.063 0.000 2.067 35 A HA -0.015 4.317 4.320 0.019 0.000 0.219 35 A C 2.008 179.627 177.584 0.060 0.000 1.158 35 A CA 1.387 53.452 52.037 0.046 0.000 0.661 35 A CB -0.328 18.689 19.000 0.028 0.000 0.801 35 A HN 0.462 nan 8.150 nan 0.000 0.452 36 A N -1.925 120.958 122.820 0.105 0.000 2.238 36 A HA 0.427 4.758 4.320 0.019 0.000 0.208 36 A C 1.704 179.299 177.584 0.018 0.000 1.177 36 A CA 1.168 53.264 52.037 0.098 0.000 0.804 36 A CB -0.785 18.335 19.000 0.200 0.000 0.823 36 A HN 1.747 nan 8.150 nan 0.000 0.482 37 G N -1.895 106.921 108.800 0.025 0.000 2.213 37 G HA2 -0.224 3.748 3.960 0.019 0.000 0.226 37 G HA3 -0.224 3.748 3.960 0.019 0.000 0.226 37 G C 0.041 174.911 174.900 -0.048 0.000 0.992 37 G CA -0.124 44.949 45.100 -0.045 0.000 0.632 37 G HN 0.323 nan 8.290 nan 0.000 0.511 38 F N 2.438 122.442 119.950 0.089 0.000 2.495 38 F HA 0.498 5.036 4.527 0.018 0.000 0.365 38 F C 1.070 176.942 175.800 0.121 0.000 1.090 38 F CA -0.227 57.838 58.000 0.109 0.000 1.235 38 F CB 0.820 39.874 39.000 0.091 0.000 1.119 38 F HN -0.222 nan 8.300 nan 0.000 0.562 39 K N 4.664 125.262 120.400 0.331 0.000 2.144 39 K HA 0.512 4.844 4.320 0.019 0.000 0.270 39 K C -0.587 176.173 176.600 0.268 0.000 1.005 39 K CA -0.332 56.122 56.287 0.279 0.000 0.932 39 K CB 1.208 33.902 32.500 0.323 0.000 1.021 39 K HN 0.570 nan 8.250 nan 0.000 0.462 40 L N 0.794 122.204 121.223 0.311 0.000 2.365 40 L HA 0.632 4.984 4.340 0.019 0.000 0.273 40 L C 0.453 177.649 176.870 0.542 0.000 1.000 40 L CA -0.946 54.152 54.840 0.430 0.000 0.819 40 L CB 2.277 44.563 42.059 0.378 0.000 1.284 40 L HN 0.656 nan 8.230 nan 0.000 0.418 41 G N 1.476 110.599 108.800 0.538 0.000 2.620 41 G HA2 0.623 4.594 3.960 0.019 0.000 0.301 41 G HA3 0.623 4.594 3.960 0.019 0.000 0.301 41 G C -1.938 173.186 174.900 0.372 0.000 1.347 41 G CA -0.465 44.907 45.100 0.452 0.000 0.971 41 G HN 0.298 nan 8.290 nan 0.000 0.488 42 V N 0.826 120.821 119.914 0.135 0.000 2.628 42 V HA 0.807 4.939 4.120 0.019 0.000 0.306 42 V C -0.800 175.454 176.094 0.267 0.000 1.045 42 V CA -0.728 61.594 62.300 0.037 0.000 0.905 42 V CB 1.953 33.447 31.823 -0.549 0.000 0.997 42 V HN 0.821 nan 8.190 nan 0.000 0.436 43 V N 5.219 125.318 119.914 0.307 0.000 2.668 43 V HA 1.001 5.133 4.120 0.019 0.000 0.304 43 V C -0.223 176.021 176.094 0.249 0.000 1.071 43 V CA 0.658 63.168 62.300 0.350 0.000 0.894 43 V CB 1.607 33.665 31.823 0.392 0.000 1.008 43 V HN 1.147 nan 8.190 nan 0.000 0.425 44 G N 3.187 112.101 108.800 0.190 0.000 2.692 44 G HA2 0.526 4.497 3.960 0.019 0.000 0.291 44 G HA3 0.526 4.497 3.960 0.019 0.000 0.291 44 G C 0.593 175.558 174.900 0.109 0.000 1.423 44 G CA 0.014 45.202 45.100 0.148 0.000 0.843 44 G HN 1.243 nan 8.290 nan 0.000 0.486 45 G N -0.206 108.656 108.800 0.103 0.000 2.509 45 G HA2 0.181 4.153 3.960 0.019 0.000 0.218 45 G HA3 0.181 4.153 3.960 0.019 0.000 0.218 45 G C 1.228 176.168 174.900 0.067 0.000 1.124 45 G CA 1.465 46.613 45.100 0.080 0.000 0.776 45 G HN 1.312 nan 8.290 nan 0.000 0.547 46 S N 0.932 116.671 115.700 0.067 0.000 2.614 46 S HA 0.353 4.835 4.470 0.019 0.000 0.265 46 S C 0.047 174.674 174.600 0.046 0.000 1.303 46 S CA -0.236 57.992 58.200 0.046 0.000 1.000 46 S CB 1.269 64.487 63.200 0.030 0.000 0.935 46 S HN 0.328 nan 8.310 nan 0.000 0.551 47 D N 0.141 120.564 120.400 0.039 0.000 2.411 47 D HA 0.124 4.776 4.640 0.019 0.000 0.251 47 D C 0.617 176.974 176.300 0.095 0.000 1.201 47 D CA -0.896 53.147 54.000 0.072 0.000 0.996 47 D CB -0.055 40.781 40.800 0.060 0.000 1.101 47 D HN 0.447 nan 8.370 nan 0.000 0.504 48 F N 0.450 120.415 119.950 0.024 0.000 2.171 48 F HA -0.036 4.502 4.527 0.018 0.000 0.300 48 F C 2.228 178.010 175.800 -0.029 0.000 1.090 48 F CA 1.754 59.758 58.000 0.006 0.000 1.293 48 F CB -0.411 38.609 39.000 0.032 0.000 1.013 48 F HN 0.406 nan 8.300 nan 0.000 0.486 49 A N 0.324 123.133 122.820 -0.019 0.000 1.902 49 A HA -0.242 4.089 4.320 0.019 0.000 0.217 49 A C 2.140 179.613 177.584 -0.185 0.000 1.181 49 A CA 1.977 53.946 52.037 -0.113 0.000 0.623 49 A CB -0.773 18.233 19.000 0.009 0.000 0.818 49 A HN 0.405 nan 8.150 nan 0.000 0.443 50 K N 0.074 120.401 120.400 -0.122 0.000 2.097 50 K HA -0.114 4.218 4.320 0.019 0.000 0.205 50 K C 2.060 178.563 176.600 -0.162 0.000 1.050 50 K CA 1.862 58.083 56.287 -0.109 0.000 0.938 50 K CB -0.360 32.108 32.500 -0.053 0.000 0.718 50 K HN 0.624 nan 8.250 nan 0.000 0.442 51 Q N 0.095 119.762 119.800 -0.222 0.000 2.079 51 Q HA -0.121 4.231 4.340 0.019 0.000 0.200 51 Q C 2.040 177.833 176.000 -0.345 0.000 0.974 51 Q CA 1.489 57.141 55.803 -0.252 0.000 0.840 51 Q CB -0.146 28.447 28.738 -0.241 0.000 0.898 51 Q HN 0.280 nan 8.270 nan 0.000 0.430 52 K N 1.187 121.256 120.400 -0.551 0.000 2.063 52 K HA -0.228 4.104 4.320 0.019 0.000 0.208 52 K C 1.899 178.343 176.600 -0.260 0.000 1.048 52 K CA 1.794 57.785 56.287 -0.492 0.000 0.928 52 K CB 0.058 32.175 32.500 -0.639 0.000 0.713 52 K HN 0.325 nan 8.250 nan 0.000 0.442 53 E N -0.281 119.793 120.200 -0.211 0.000 2.274 53 E HA -0.185 4.177 4.350 0.019 0.000 0.194 53 E C 1.754 178.279 176.600 -0.124 0.000 0.996 53 E CA 0.764 57.081 56.400 -0.138 0.000 0.840 53 E CB 0.012 29.649 29.700 -0.104 0.000 0.772 53 E HN 0.397 nan 8.360 nan 0.000 0.491 54 Q N 0.294 120.011 119.800 -0.137 0.000 2.204 54 Q HA 0.115 4.467 4.340 0.019 0.000 0.198 54 Q C 1.997 177.921 176.000 -0.128 0.000 0.946 54 Q CA 0.751 56.481 55.803 -0.122 0.000 0.859 54 Q CB 0.283 28.956 28.738 -0.109 0.000 0.946 54 Q HN 0.356 nan 8.270 nan 0.000 0.474 55 L N -0.700 120.444 121.223 -0.132 0.000 2.616 55 L HA 0.289 4.641 4.340 0.019 0.000 0.229 55 L C 0.687 177.509 176.870 -0.079 0.000 1.110 55 L CA 0.100 54.889 54.840 -0.085 0.000 0.884 55 L CB 0.565 42.599 42.059 -0.042 0.000 1.115 55 L HN 0.221 nan 8.230 nan 0.000 0.481 56 G N 0.111 108.846 108.800 -0.109 0.000 2.612 56 G HA2 -0.173 3.799 3.960 0.019 0.000 0.686 56 G HA3 -0.173 3.799 3.960 0.019 0.000 0.686 56 G C 0.191 175.039 174.900 -0.087 0.000 1.274 56 G CA -0.599 44.444 45.100 -0.095 0.000 0.849 56 G HN -0.013 nan 8.290 nan 0.000 0.595 57 E N -0.149 120.013 120.200 -0.063 0.000 2.204 57 E HA -0.104 4.257 4.350 0.019 0.000 0.195 57 E C 2.608 179.199 176.600 -0.015 0.000 0.990 57 E CA 1.676 58.052 56.400 -0.040 0.000 0.821 57 E CB -0.245 29.440 29.700 -0.025 0.000 0.750 57 E HN 0.920 nan 8.360 nan 0.000 0.477 58 S N 0.190 115.879 115.700 -0.020 0.000 2.634 58 S HA 0.106 4.588 4.470 0.019 0.000 0.221 58 S C 1.759 176.370 174.600 0.018 0.000 0.952 58 S CA -0.273 57.923 58.200 -0.006 0.000 0.930 58 S CB -0.438 62.747 63.200 -0.025 0.000 0.780 58 S HN 0.246 nan 8.310 nan 0.000 0.498 59 I N 1.200 121.793 120.570 0.038 0.000 2.147 59 I HA -0.276 3.906 4.170 0.019 0.000 0.245 59 I C 1.841 178.083 176.117 0.208 0.000 1.059 59 I CA 1.809 63.190 61.300 0.136 0.000 1.320 59 I CB -0.108 37.904 38.000 0.021 0.000 1.021 59 I HN 0.400 nan 8.210 nan 0.000 0.415 60 L N 0.082 121.387 121.223 0.137 0.000 2.376 60 L HA -0.129 4.222 4.340 0.019 0.000 0.219 60 L C 1.915 178.824 176.870 0.064 0.000 1.133 60 L CA 0.844 55.749 54.840 0.108 0.000 0.816 60 L CB -0.358 41.721 42.059 0.033 0.000 0.933 60 L HN 0.289 nan 8.230 nan 0.000 0.449 61 E N -0.795 119.426 120.200 0.035 0.000 2.447 61 E HA -0.082 4.279 4.350 0.019 0.000 0.195 61 E C 1.118 177.686 176.600 -0.055 0.000 1.028 61 E CA 0.256 56.651 56.400 -0.009 0.000 0.876 61 E CB 0.227 29.916 29.700 -0.018 0.000 0.885 61 E HN 0.287 nan 8.360 nan 0.000 0.500 62 D N -0.714 119.639 120.400 -0.079 0.000 2.327 62 D HA 0.066 4.718 4.640 0.019 0.000 0.205 62 D C -0.336 175.610 176.300 -0.590 0.000 0.989 62 D CA 0.501 54.307 54.000 -0.324 0.000 0.873 62 D CB 0.381 40.944 40.800 -0.394 0.000 0.955 62 D HN 0.057 nan 8.370 nan 0.000 0.515 63 F N 0.591 120.543 119.950 0.003 0.000 2.532 63 F HA 0.275 4.814 4.527 0.021 0.000 0.321 63 F C 1.322 177.133 175.800 0.017 0.000 1.089 63 F CA -0.996 57.028 58.000 0.039 0.000 0.926 63 F CB 1.880 40.918 39.000 0.064 0.000 1.168 63 F HN -0.338 nan 8.300 nan 0.000 0.459 64 D N 1.007 121.529 120.400 0.203 0.000 2.183 64 D HA -0.119 4.533 4.640 0.019 0.000 0.203 64 D C -0.466 175.705 176.300 -0.215 0.000 0.969 64 D CA 1.706 55.702 54.000 -0.007 0.000 0.842 64 D CB 0.188 41.024 40.800 0.059 0.000 0.957 64 D HN 0.297 nan 8.370 nan 0.000 0.484 65 Y N -0.287 120.064 120.300 0.085 0.000 2.442 65 Y HA 0.402 4.966 4.550 0.024 0.000 0.344 65 Y C -0.284 175.501 175.900 -0.192 0.000 0.976 65 Y CA -0.939 57.074 58.100 -0.144 0.000 1.040 65 Y CB 2.302 40.527 38.460 -0.392 0.000 1.228 65 Y HN -0.404 nan 8.280 nan 0.000 0.451 66 V N 4.370 124.246 119.914 -0.064 0.000 2.409 66 V HA 0.342 4.474 4.120 0.019 0.000 0.290 66 V C -1.055 175.042 176.094 0.005 0.000 1.017 66 V CA -0.937 61.363 62.300 -0.001 0.000 0.841 66 V CB 0.644 32.566 31.823 0.165 0.000 1.003 66 V HN 0.600 nan 8.190 nan 0.000 0.426 67 F N 3.707 123.822 119.950 0.274 0.000 2.309 67 F HA 0.395 4.938 4.527 0.028 0.000 0.366 67 F C 1.150 177.048 175.800 0.164 0.000 1.104 67 F CA -0.468 57.660 58.000 0.212 0.000 1.179 67 F CB 1.202 40.326 39.000 0.207 0.000 1.437 67 F HN 0.536 nan 8.300 nan 0.000 0.528 68 S N 1.027 116.921 115.700 0.323 0.000 2.617 68 S HA 0.230 4.712 4.470 0.019 0.000 0.269 68 S C 0.244 174.919 174.600 0.125 0.000 1.292 68 S CA -0.679 57.658 58.200 0.228 0.000 1.010 68 S CB 0.717 64.093 63.200 0.294 0.000 0.944 68 S HN 0.717 nan 8.310 nan 0.000 0.536 69 E N 1.473 121.710 120.200 0.063 0.000 2.183 69 E HA -0.253 4.109 4.350 0.019 0.000 0.196 69 E C -0.291 176.248 176.600 -0.102 0.000 1.364 69 E CA 0.414 56.795 56.400 -0.031 0.000 0.700 69 E CB -1.910 27.740 29.700 -0.084 0.000 1.106 69 E HN 0.723 nan 8.360 nan 0.000 0.347 70 N N -2.043 116.637 118.700 -0.034 0.000 2.778 70 N HA -0.263 4.489 4.740 0.019 0.000 0.249 70 N C 0.789 176.304 175.510 0.008 0.000 1.069 70 N CA 2.184 55.193 53.050 -0.068 0.000 0.831 70 N CB -1.481 36.846 38.487 -0.266 0.000 1.142 70 N HN 0.908 nan 8.380 nan 0.000 0.573 71 G N -1.295 107.578 108.800 0.121 0.000 2.179 71 G HA2 -0.297 3.675 3.960 0.019 0.000 0.220 71 G HA3 -0.297 3.675 3.960 0.019 0.000 0.220 71 G C 0.799 175.852 174.900 0.254 0.000 0.990 71 G CA 0.347 45.624 45.100 0.296 0.000 0.646 71 G HN 0.366 nan 8.290 nan 0.000 0.517 72 L N -0.437 120.715 121.223 -0.119 0.000 2.313 72 L HA 0.377 4.729 4.340 0.019 0.000 0.214 72 L C 1.329 178.033 176.870 -0.277 0.000 1.119 72 L CA 0.765 55.394 54.840 -0.352 0.000 0.809 72 L CB 0.146 41.787 42.059 -0.697 0.000 0.933 72 L HN 0.295 nan 8.230 nan 0.000 0.449 73 L N 0.638 121.752 121.223 -0.182 0.000 2.342 73 L HA 0.660 5.011 4.340 0.019 0.000 0.276 73 L C -0.773 175.963 176.870 -0.223 0.000 0.997 73 L CA -0.426 54.257 54.840 -0.261 0.000 0.838 73 L CB 1.587 43.538 42.059 -0.180 0.000 1.224 73 L HN -0.085 nan 8.230 nan 0.000 0.416 74 A N 4.288 126.816 122.820 -0.486 0.000 2.355 74 A HA 0.778 5.109 4.320 0.019 0.000 0.317 74 A C -1.855 175.335 177.584 -0.657 0.000 1.094 74 A CA -0.336 51.437 52.037 -0.440 0.000 0.764 74 A CB 1.135 19.765 19.000 -0.616 0.000 1.230 74 A HN 0.618 nan 8.150 nan 0.000 0.448 75 Y N 0.551 120.842 120.300 -0.014 0.000 2.524 75 Y HA 0.747 5.309 4.550 0.019 0.000 0.344 75 Y C 0.213 176.251 175.900 0.229 0.000 1.012 75 Y CA -0.630 57.548 58.100 0.129 0.000 1.068 75 Y CB 2.369 40.809 38.460 -0.033 0.000 1.249 75 Y HN 0.710 nan 8.280 nan 0.000 0.468 76 K N 1.239 121.796 120.400 0.260 0.000 2.561 76 K HA 0.238 4.570 4.320 0.019 0.000 0.254 76 K C -1.555 174.971 176.600 -0.124 0.000 0.942 76 K CA -0.527 55.672 56.287 -0.146 0.000 0.818 76 K CB 1.220 33.404 32.500 -0.528 0.000 1.306 76 K HN 0.729 nan 8.250 nan 0.000 0.435 77 D N 3.081 123.376 120.400 -0.176 0.000 2.701 77 D HA -0.202 4.450 4.640 0.019 0.000 0.235 77 D C 0.666 176.947 176.300 -0.031 0.000 1.155 77 D CA 2.042 55.981 54.000 -0.101 0.000 0.649 77 D CB -1.212 39.521 40.800 -0.111 0.000 1.050 77 D HN 1.109 nan 8.370 nan 0.000 0.425 78 G N -1.176 107.627 108.800 0.005 0.000 2.162 78 G HA2 -0.344 3.628 3.960 0.019 0.000 0.260 78 G HA3 -0.344 3.628 3.960 0.019 0.000 0.260 78 G C 0.170 175.107 174.900 0.062 0.000 0.976 78 G CA 0.693 45.804 45.100 0.020 0.000 0.655 78 G HN 0.365 nan 8.290 nan 0.000 0.533 79 K N 0.538 121.009 120.400 0.117 0.000 2.378 79 K HA 0.417 4.749 4.320 0.019 0.000 0.252 79 K C -0.043 176.687 176.600 0.216 0.000 0.931 79 K CA -0.843 55.530 56.287 0.143 0.000 0.794 79 K CB 2.000 34.536 32.500 0.060 0.000 1.181 79 K HN 0.423 nan 8.250 nan 0.000 0.425 80 E N 2.369 122.637 120.200 0.113 0.000 2.415 80 E HA -0.011 4.350 4.350 0.019 0.000 0.263 80 E C -0.229 176.321 176.600 -0.083 0.000 0.995 80 E CA 0.204 56.416 56.400 -0.313 0.000 0.915 80 E CB 0.294 29.725 29.700 -0.448 0.000 0.951 80 E HN 0.547 nan 8.360 nan 0.000 0.449 81 F N 2.665 122.445 119.950 -0.284 0.000 2.880 81 F HA 0.341 4.879 4.527 0.018 0.000 0.346 81 F C -0.373 175.344 175.800 -0.139 0.000 1.054 81 F CA -0.600 57.300 58.000 -0.166 0.000 1.151 81 F CB 0.415 39.350 39.000 -0.109 0.000 1.066 81 F HN 0.446 nan 8.300 nan 0.000 0.566 82 H N 1.172 119.694 119.070 -0.914 0.000 2.954 82 H HA 0.623 5.191 4.556 0.020 0.000 0.361 82 H C -1.412 173.598 175.328 -0.531 0.000 1.122 82 H CA -0.971 54.657 56.048 -0.700 0.000 1.217 82 H CB 1.623 30.766 29.762 -1.031 0.000 1.776 82 H HN 0.238 nan 8.280 nan 0.000 0.533 83 R N 4.930 124.882 120.500 -0.912 0.000 2.631 83 R HA 0.303 4.654 4.340 0.019 0.000 0.289 83 R C -1.263 174.647 176.300 -0.649 0.000 1.303 83 R CA -0.427 55.271 56.100 -0.670 0.000 0.989 83 R CB 0.702 30.759 30.300 -0.405 0.000 1.208 83 R HN 0.846 nan 8.270 nan 0.000 0.461 84 N N 0.382 118.691 118.700 -0.652 0.000 2.531 84 N HA 0.365 5.117 4.740 0.019 0.000 0.301 84 N C -1.252 174.069 175.510 -0.315 0.000 1.310 84 N CA -0.487 52.293 53.050 -0.451 0.000 0.949 84 N CB 1.304 39.471 38.487 -0.533 0.000 1.111 84 N HN 0.330 nan 8.380 nan 0.000 0.565 85 S N 0.476 116.064 115.700 -0.187 0.000 2.599 85 S HA 0.153 4.635 4.470 0.019 0.000 0.269 85 S C 0.109 174.817 174.600 0.180 0.000 1.135 85 S CA -0.590 57.593 58.200 -0.029 0.000 1.027 85 S CB 0.713 63.915 63.200 0.003 0.000 1.129 85 S HN 0.537 nan 8.310 nan 0.000 0.458 86 L N 6.006 127.296 121.223 0.112 0.000 2.079 86 L HA 0.045 4.396 4.340 0.019 0.000 0.210 86 L C 1.926 178.828 176.870 0.054 0.000 1.081 86 L CA 1.917 56.796 54.840 0.066 0.000 0.752 86 L CB -0.489 41.361 42.059 -0.348 0.000 0.896 86 L HN 0.862 nan 8.230 nan 0.000 0.433 87 L N -0.797 120.506 121.223 0.134 0.000 2.017 87 L HA -0.254 4.098 4.340 0.019 0.000 0.208 87 L C 2.809 179.738 176.870 0.098 0.000 1.073 87 L CA 1.702 56.649 54.840 0.177 0.000 0.745 87 L CB -0.289 41.900 42.059 0.216 0.000 0.894 87 L HN 0.327 nan 8.230 nan 0.000 0.432 88 R N -0.563 119.993 120.500 0.093 0.000 2.120 88 R HA -0.164 4.187 4.340 0.019 0.000 0.234 88 R C 2.163 178.507 176.300 0.073 0.000 1.123 88 R CA 1.399 57.544 56.100 0.076 0.000 0.975 88 R CB -0.139 30.206 30.300 0.076 0.000 0.866 88 R HN 0.478 nan 8.270 nan 0.000 0.446 89 A N 0.169 123.046 122.820 0.096 0.000 1.898 89 A HA -0.028 4.304 4.320 0.019 0.000 0.214 89 A C 1.992 179.534 177.584 -0.069 0.000 1.183 89 A CA 0.882 52.932 52.037 0.022 0.000 0.622 89 A CB -0.183 18.786 19.000 -0.052 0.000 0.824 89 A HN 0.292 nan 8.150 nan 0.000 0.444 90 L N -1.707 119.475 121.223 -0.068 0.000 2.253 90 L HA 0.340 4.692 4.340 0.019 0.000 0.205 90 L C 1.272 178.100 176.870 -0.071 0.000 1.078 90 L CA 0.494 55.269 54.840 -0.108 0.000 0.805 90 L CB -0.643 41.370 42.059 -0.076 0.000 0.963 90 L HN 0.612 nan 8.230 nan 0.000 0.459 91 G N 0.605 109.400 108.800 -0.007 0.000 2.712 91 G HA2 -0.288 3.684 3.960 0.019 0.000 0.686 91 G HA3 -0.288 3.684 3.960 0.019 0.000 0.686 91 G C 0.002 174.918 174.900 0.028 0.000 1.321 91 G CA 0.025 45.129 45.100 0.005 0.000 0.813 91 G HN 0.190 nan 8.290 nan 0.000 0.599 92 N N -0.098 118.619 118.700 0.029 0.000 2.069 92 N HA -0.125 4.626 4.740 0.019 0.000 0.191 92 N C 2.005 177.545 175.510 0.050 0.000 1.031 92 N CA 2.472 55.543 53.050 0.034 0.000 0.852 92 N CB -0.150 38.346 38.487 0.015 0.000 1.018 92 N HN 0.777 nan 8.380 nan 0.000 0.423 93 E N 0.062 120.286 120.200 0.040 0.000 2.058 93 E HA -0.217 4.145 4.350 0.019 0.000 0.194 93 E C 1.627 178.281 176.600 0.089 0.000 0.997 93 E CA 1.182 57.617 56.400 0.059 0.000 0.801 93 E CB 0.044 29.771 29.700 0.046 0.000 0.746 93 E HN 0.349 nan 8.360 nan 0.000 0.450 94 K N 0.005 120.428 120.400 0.038 0.000 2.057 94 K HA -0.087 4.244 4.320 0.019 0.000 0.206 94 K C 2.231 178.935 176.600 0.174 0.000 1.050 94 K CA 1.120 57.419 56.287 0.021 0.000 0.935 94 K CB -0.065 32.228 32.500 -0.344 0.000 0.715 94 K HN 0.083 nan 8.250 nan 0.000 0.439 95 V N 1.634 121.659 119.914 0.184 0.000 2.287 95 V HA -0.233 3.899 4.120 0.019 0.000 0.248 95 V C 2.449 178.708 176.094 0.274 0.000 1.053 95 V CA 2.044 64.546 62.300 0.338 0.000 1.027 95 V CB -0.556 31.467 31.823 0.334 0.000 0.646 95 V HN 0.269 nan 8.190 nan 0.000 0.447 96 V N -0.270 119.747 119.914 0.171 0.000 2.453 96 V HA -0.053 4.079 4.120 0.019 0.000 0.247 96 V C 2.438 178.618 176.094 0.144 0.000 1.048 96 V CA 1.879 64.258 62.300 0.132 0.000 1.049 96 V CB -0.753 31.117 31.823 0.078 0.000 0.672 96 V HN 0.388 nan 8.190 nan 0.000 0.457 97 A N 0.006 122.933 122.820 0.178 0.000 1.908 97 A HA -0.169 4.163 4.320 0.019 0.000 0.218 97 A C 2.121 179.813 177.584 0.181 0.000 1.181 97 A CA 2.176 54.351 52.037 0.230 0.000 0.627 97 A CB -1.003 18.197 19.000 0.333 0.000 0.818 97 A HN 0.743 nan 8.150 nan 0.000 0.445 98 F N 0.383 120.215 119.950 -0.197 0.000 2.075 98 F HA -0.140 4.399 4.527 0.020 0.000 0.297 98 F C 2.344 178.043 175.800 -0.168 0.000 1.113 98 F CA 1.977 59.682 58.000 -0.492 0.000 1.218 98 F CB -0.395 38.189 39.000 -0.694 0.000 0.984 98 F HN 0.027 nan 8.300 nan 0.000 0.472 99 V N 0.832 120.758 119.914 0.019 0.000 2.287 99 V HA -0.352 3.780 4.120 0.019 0.000 0.248 99 V C 2.409 178.480 176.094 -0.039 0.000 1.053 99 V CA 2.312 64.623 62.300 0.018 0.000 1.027 99 V CB -0.637 31.286 31.823 0.168 0.000 0.646 99 V HN 0.303 nan 8.190 nan 0.000 0.447 100 K N -0.228 120.172 120.400 0.001 0.000 2.063 100 K HA -0.267 4.065 4.320 0.019 0.000 0.208 100 K C 2.246 178.831 176.600 -0.024 0.000 1.048 100 K CA 1.758 58.022 56.287 -0.040 0.000 0.928 100 K CB -0.214 32.315 32.500 0.048 0.000 0.713 100 K HN 0.231 nan 8.250 nan 0.000 0.442 101 K N 1.136 121.575 120.400 0.064 0.000 2.057 101 K HA -0.093 4.239 4.320 0.019 0.000 0.206 101 K C 1.942 178.518 176.600 -0.041 0.000 1.050 101 K CA 1.486 57.821 56.287 0.079 0.000 0.935 101 K CB -0.515 32.071 32.500 0.142 0.000 0.715 101 K HN 0.125 nan 8.250 nan 0.000 0.439 102 C N 0.504 119.696 119.300 -0.180 0.000 2.413 102 C HA -0.076 4.395 4.460 0.019 0.000 0.276 102 C C 2.497 177.436 174.990 -0.086 0.000 1.236 102 C CA 0.805 59.728 59.018 -0.158 0.000 1.735 102 C CB -1.051 26.562 27.740 -0.212 0.000 2.031 102 C HN 0.479 nan 8.230 nan 0.000 0.474 103 L N -0.558 120.599 121.223 -0.110 0.000 2.046 103 L HA -0.179 4.173 4.340 0.019 0.000 0.208 103 L C 2.460 179.243 176.870 -0.146 0.000 1.077 103 L CA 1.791 56.543 54.840 -0.147 0.000 0.747 103 L CB -0.976 40.971 42.059 -0.188 0.000 0.896 103 L HN 0.508 nan 8.230 nan 0.000 0.432 104 H N -0.185 118.844 119.070 -0.068 0.000 2.319 104 H HA -0.165 4.402 4.556 0.019 0.000 0.299 104 H C 2.392 177.675 175.328 -0.074 0.000 1.092 104 H CA 1.483 57.491 56.048 -0.067 0.000 1.302 104 H CB 0.005 29.734 29.762 -0.056 0.000 1.373 104 H HN 0.169 nan 8.280 nan 0.000 0.497 105 L N -0.031 121.228 121.223 0.060 0.000 2.046 105 L HA -0.186 4.166 4.340 0.019 0.000 0.208 105 L C 2.243 179.109 176.870 -0.008 0.000 1.077 105 L CA 1.119 55.967 54.840 0.013 0.000 0.747 105 L CB -0.278 41.783 42.059 0.003 0.000 0.896 105 L HN 0.326 nan 8.230 nan 0.000 0.432 106 I N -0.414 120.131 120.570 -0.041 0.000 2.353 106 I HA -0.215 3.967 4.170 0.019 0.000 0.248 106 I C 2.770 178.796 176.117 -0.152 0.000 1.119 106 I CA 0.904 62.151 61.300 -0.087 0.000 1.417 106 I CB -0.396 37.522 38.000 -0.137 0.000 1.078 106 I HN 0.176 nan 8.210 nan 0.000 0.421 107 A N 0.403 123.126 122.820 -0.161 0.000 1.940 107 A HA -0.250 4.081 4.320 0.019 0.000 0.219 107 A C 1.813 179.353 177.584 -0.073 0.000 1.176 107 A CA 2.091 54.042 52.037 -0.144 0.000 0.631 107 A CB -0.514 18.425 19.000 -0.101 0.000 0.814 107 A HN 0.335 nan 8.150 nan 0.000 0.446 108 D N -0.537 119.841 120.400 -0.036 0.000 2.363 108 D HA 0.117 4.769 4.640 0.019 0.000 0.220 108 D C 0.464 176.756 176.300 -0.013 0.000 0.994 108 D CA 0.106 54.095 54.000 -0.019 0.000 0.890 108 D CB -0.189 40.604 40.800 -0.011 0.000 0.906 108 D HN 0.402 nan 8.370 nan 0.000 0.530 109 L N 1.038 122.254 121.223 -0.011 0.000 2.485 109 L HA 0.018 4.370 4.340 0.019 0.000 0.275 109 L C 0.641 177.522 176.870 0.019 0.000 1.207 109 L CA 0.044 54.894 54.840 0.016 0.000 0.855 109 L CB 0.456 42.540 42.059 0.041 0.000 1.114 109 L HN -0.206 nan 8.230 nan 0.000 0.485 110 D N 4.769 125.186 120.400 0.027 0.000 2.557 110 D HA 0.340 4.992 4.640 0.019 0.000 0.236 110 D C -0.529 175.799 176.300 0.047 0.000 1.154 110 D CA -0.277 53.740 54.000 0.027 0.000 0.985 110 D CB 0.011 40.820 40.800 0.016 0.000 1.010 110 D HN 0.331 nan 8.370 nan 0.000 0.516 111 I N -0.599 120.012 120.570 0.069 0.000 2.740 111 I HA 0.591 4.773 4.170 0.019 0.000 0.303 111 I C -1.527 174.645 176.117 0.091 0.000 1.044 111 I CA -1.989 59.372 61.300 0.102 0.000 1.064 111 I CB 2.103 40.215 38.000 0.188 0.000 1.249 111 I HN -0.168 nan 8.210 nan 0.000 0.433 112 P HA 0.003 nan 4.420 nan 0.000 0.219 112 P C 0.286 177.636 177.300 0.084 0.000 1.150 112 P CA 0.884 64.028 63.100 0.073 0.000 0.814 112 P CB 0.273 32.012 31.700 0.065 0.000 0.787 113 V N 0.764 120.748 119.914 0.116 0.000 2.531 113 V HA 0.339 4.471 4.120 0.019 0.000 0.301 113 V C -0.371 175.797 176.094 0.123 0.000 1.034 113 V CA -0.529 61.836 62.300 0.108 0.000 0.865 113 V CB 1.890 33.778 31.823 0.108 0.000 0.995 113 V HN 0.022 nan 8.190 nan 0.000 0.424 114 Q N 3.740 123.618 119.800 0.130 0.000 2.389 114 Q HA 0.646 4.998 4.340 0.019 0.000 0.277 114 Q C -0.415 175.707 176.000 0.203 0.000 1.082 114 Q CA -0.901 55.035 55.803 0.221 0.000 0.810 114 Q CB 3.405 32.299 28.738 0.260 0.000 1.374 114 Q HN 0.527 nan 8.270 nan 0.000 0.422 115 R N 0.090 120.689 120.500 0.164 0.000 3.815 115 R HA 0.569 4.921 4.340 0.019 0.000 0.133 115 R C 0.020 176.265 176.300 -0.092 0.000 1.740 115 R CA 0.500 56.607 56.100 0.011 0.000 1.270 115 R CB 0.260 30.514 30.300 -0.077 0.000 1.340 115 R HN 0.761 nan 8.270 nan 0.000 0.449 116 G N -0.691 107.802 108.800 -0.513 0.000 2.547 116 G HA2 0.382 4.353 3.960 0.019 0.000 0.291 116 G HA3 0.382 4.353 3.960 0.019 0.000 0.291 116 G C -1.328 173.092 174.900 -0.799 0.000 1.471 116 G CA 0.042 44.769 45.100 -0.622 0.000 0.798 116 G HN 0.117 nan 8.290 nan 0.000 0.504 117 T N 0.345 114.550 114.554 -0.582 0.000 3.460 117 T HA -0.195 4.167 4.350 0.019 0.000 0.416 117 T C 0.575 175.038 174.700 -0.396 0.000 0.766 117 T CA 1.266 63.172 62.100 -0.323 0.000 2.180 117 T CB -1.552 67.192 68.868 -0.206 0.000 1.712 117 T HN 0.645 nan 8.240 nan 0.000 0.723 118 F N -0.355 119.580 119.950 -0.025 0.000 2.446 118 F HA 0.320 4.858 4.527 0.018 0.000 0.292 118 F C 1.407 177.186 175.800 -0.036 0.000 1.096 118 F CA 0.048 58.020 58.000 -0.046 0.000 1.438 118 F CB 0.720 39.695 39.000 -0.042 0.000 1.107 118 F HN 0.317 nan 8.300 nan 0.000 0.546 119 V N 0.878 120.899 119.914 0.178 0.000 2.409 119 V HA 0.229 4.360 4.120 0.019 0.000 0.290 119 V C -0.640 175.558 176.094 0.172 0.000 1.017 119 V CA -1.007 61.389 62.300 0.161 0.000 0.841 119 V CB 1.493 33.424 31.823 0.180 0.000 1.003 119 V HN 0.061 nan 8.190 nan 0.000 0.426 120 E N 4.324 124.616 120.200 0.152 0.000 2.109 120 E HA 0.364 4.726 4.350 0.019 0.000 0.278 120 E C -1.227 175.500 176.600 0.211 0.000 0.954 120 E CA -0.681 55.808 56.400 0.149 0.000 0.779 120 E CB 0.982 30.722 29.700 0.066 0.000 1.093 120 E HN 0.539 nan 8.360 nan 0.000 0.401 121 F N 5.568 125.575 119.950 0.094 0.000 2.404 121 F HA 0.307 4.847 4.527 0.022 0.000 0.359 121 F C -0.116 175.669 175.800 -0.025 0.000 1.134 121 F CA -0.312 57.708 58.000 0.033 0.000 1.160 121 F CB 0.264 39.294 39.000 0.051 0.000 1.186 121 F HN 0.411 nan 8.300 nan 0.000 0.526 122 R N 3.452 123.685 120.500 -0.444 0.000 2.700 122 R HA 0.296 4.648 4.340 0.019 0.000 0.253 122 R C -0.351 175.585 176.300 -0.607 0.000 1.091 122 R CA -1.172 54.729 56.100 -0.332 0.000 1.104 122 R CB 0.652 30.839 30.300 -0.188 0.000 1.202 122 R HN 0.641 nan 8.270 nan 0.000 0.532 123 N N 0.353 118.853 118.700 -0.334 0.000 2.406 123 N HA 0.137 4.889 4.740 0.019 0.000 0.251 123 N C 0.421 175.745 175.510 -0.310 0.000 1.069 123 N CA 0.453 53.306 53.050 -0.329 0.000 0.947 123 N CB 1.467 39.853 38.487 -0.169 0.000 1.111 123 N HN 0.831 nan 8.380 nan 0.000 0.497 124 G N 1.934 110.553 108.800 -0.301 0.000 2.352 124 G HA2 -0.179 3.793 3.960 0.019 0.000 0.204 124 G HA3 -0.179 3.793 3.960 0.019 0.000 0.204 124 G C -0.100 174.789 174.900 -0.018 0.000 1.004 124 G CA 0.281 45.284 45.100 -0.163 0.000 0.648 124 G HN 0.907 nan 8.290 nan 0.000 0.491 125 M N -1.429 118.018 119.600 -0.256 0.000 2.643 125 M HA 0.771 5.262 4.480 0.019 0.000 0.276 125 M C -1.572 174.496 176.300 -0.388 0.000 1.200 125 M CA -1.064 54.132 55.300 -0.173 0.000 0.863 125 M CB 1.241 33.928 32.600 0.146 0.000 1.711 125 M HN -0.010 nan 8.290 nan 0.000 0.492 126 F N 1.408 121.328 119.950 -0.049 0.000 2.385 126 F HA 0.503 5.040 4.527 0.016 0.000 0.336 126 F C 0.474 176.286 175.800 0.020 0.000 1.100 126 F CA -0.303 57.700 58.000 0.006 0.000 1.116 126 F CB 0.904 39.974 39.000 0.117 0.000 1.166 126 F HN 0.626 nan 8.300 nan 0.000 0.511 127 N N 2.382 121.186 118.700 0.173 0.000 2.443 127 N HA 0.428 5.180 4.740 0.019 0.000 0.269 127 N C -1.876 173.612 175.510 -0.036 0.000 0.985 127 N CA -0.171 52.910 53.050 0.051 0.000 0.921 127 N CB 1.635 40.146 38.487 0.040 0.000 1.195 127 N HN 0.381 nan 8.380 nan 0.000 0.492 128 V N 2.073 121.815 119.914 -0.286 0.000 2.417 128 V HA 0.425 4.556 4.120 0.019 0.000 0.291 128 V C 0.010 175.855 176.094 -0.415 0.000 1.024 128 V CA -0.656 61.397 62.300 -0.412 0.000 0.861 128 V CB 1.330 32.660 31.823 -0.821 0.000 0.985 128 V HN 0.686 nan 8.190 nan 0.000 0.436 129 S N 5.879 121.483 115.700 -0.160 0.000 2.707 129 S HA 0.537 5.019 4.470 0.019 0.000 0.303 129 S C -1.941 172.660 174.600 0.002 0.000 1.132 129 S CA -1.388 56.744 58.200 -0.113 0.000 1.046 129 S CB 2.162 65.269 63.200 -0.156 0.000 1.004 129 S HN 0.507 nan 8.310 nan 0.000 0.483 130 P HA 0.000 nan 4.420 nan 0.000 0.218 130 P C 1.285 178.614 177.300 0.048 0.000 1.149 130 P CA 0.650 63.787 63.100 0.062 0.000 0.817 130 P CB 0.119 31.897 31.700 0.131 0.000 0.785 131 I N -2.187 118.205 120.570 -0.298 0.000 2.852 131 I HA 0.239 4.421 4.170 0.019 0.000 0.264 131 I C 0.319 176.357 176.117 -0.132 0.000 1.179 131 I CA 0.791 61.970 61.300 -0.202 0.000 1.480 131 I CB -0.087 37.599 38.000 -0.523 0.000 1.111 131 I HN 0.037 nan 8.210 nan 0.000 0.441 132 G N 1.192 109.804 108.800 -0.315 0.000 3.067 132 G HA2 -0.173 3.799 3.960 0.019 0.000 0.686 132 G HA3 -0.173 3.799 3.960 0.019 0.000 0.686 132 G C 0.108 174.786 174.900 -0.370 0.000 1.119 132 G CA -0.427 44.295 45.100 -0.629 0.000 0.790 132 G HN 0.297 nan 8.290 nan 0.000 0.605 133 R N 0.924 121.239 120.500 -0.308 0.000 2.241 133 R HA -0.046 4.306 4.340 0.019 0.000 0.224 133 R C 1.642 177.848 176.300 -0.158 0.000 1.101 133 R CA 1.159 57.148 56.100 -0.184 0.000 0.995 133 R CB -0.034 30.188 30.300 -0.130 0.000 0.870 133 R HN 0.469 nan 8.270 nan 0.000 0.463 134 N N 0.853 119.432 118.700 -0.202 0.000 2.449 134 N HA -0.028 4.724 4.740 0.019 0.000 0.191 134 N C 0.692 176.136 175.510 -0.109 0.000 1.161 134 N CA 0.294 53.259 53.050 -0.141 0.000 0.863 134 N CB -0.213 38.185 38.487 -0.150 0.000 0.980 134 N HN 0.296 nan 8.380 nan 0.000 0.458 135 C N 0.292 119.524 119.300 -0.113 0.000 2.639 135 C HA 0.563 5.034 4.460 0.019 0.000 0.360 135 C C 1.562 176.530 174.990 -0.037 0.000 1.351 135 C CA -1.359 57.620 59.018 -0.066 0.000 2.408 135 C CB 0.174 27.877 27.740 -0.063 0.000 2.517 135 C HN 0.389 nan 8.230 nan 0.000 0.696 136 S N 0.411 116.103 115.700 -0.014 0.000 2.624 136 S HA 0.185 4.666 4.470 0.019 0.000 0.263 136 S C 0.846 175.451 174.600 0.007 0.000 1.287 136 S CA 0.400 58.598 58.200 -0.003 0.000 0.990 136 S CB 0.803 64.006 63.200 0.005 0.000 0.950 136 S HN 0.965 nan 8.310 nan 0.000 0.561 137 Q N 0.495 120.300 119.800 0.009 0.000 2.096 137 Q HA -0.188 4.164 4.340 0.019 0.000 0.204 137 Q C 2.246 178.265 176.000 0.032 0.000 0.982 137 Q CA 2.277 58.092 55.803 0.019 0.000 0.850 137 Q CB -0.610 28.137 28.738 0.015 0.000 0.901 137 Q HN 0.909 nan 8.270 nan 0.000 0.422 138 Q N -0.363 119.454 119.800 0.029 0.000 2.119 138 Q HA -0.185 4.167 4.340 0.019 0.000 0.201 138 Q C 1.705 177.735 176.000 0.050 0.000 0.972 138 Q CA 1.605 57.429 55.803 0.035 0.000 0.847 138 Q CB 0.017 28.772 28.738 0.028 0.000 0.903 138 Q HN 0.556 nan 8.270 nan 0.000 0.433 139 E N -0.173 120.058 120.200 0.051 0.000 2.106 139 E HA -0.180 4.182 4.350 0.019 0.000 0.192 139 E C 2.092 178.761 176.600 0.114 0.000 0.984 139 E CA 0.854 57.298 56.400 0.074 0.000 0.806 139 E CB 0.058 29.789 29.700 0.051 0.000 0.750 139 E HN 0.291 nan 8.360 nan 0.000 0.458 140 R N 0.835 121.388 120.500 0.089 0.000 2.073 140 R HA -0.143 4.209 4.340 0.019 0.000 0.234 140 R C 1.895 178.283 176.300 0.146 0.000 1.134 140 R CA 1.563 57.737 56.100 0.123 0.000 0.952 140 R CB -0.186 30.161 30.300 0.077 0.000 0.850 140 R HN 0.138 nan 8.270 nan 0.000 0.433 141 D N 0.561 121.018 120.400 0.095 0.000 2.123 141 D HA -0.162 4.490 4.640 0.019 0.000 0.196 141 D C 1.747 178.091 176.300 0.073 0.000 0.992 141 D CA 1.335 55.380 54.000 0.075 0.000 0.833 141 D CB -0.150 40.681 40.800 0.052 0.000 0.954 141 D HN 0.332 nan 8.370 nan 0.000 0.455 142 E N -0.472 119.777 120.200 0.082 0.000 2.072 142 E HA -0.133 4.229 4.350 0.019 0.000 0.191 142 E C 1.868 178.513 176.600 0.074 0.000 0.985 142 E CA 0.447 56.887 56.400 0.068 0.000 0.801 142 E CB -0.200 29.542 29.700 0.071 0.000 0.750 142 E HN 0.225 nan 8.360 nan 0.000 0.452 143 F N 1.948 121.913 119.950 0.026 0.000 2.134 143 F HA -0.176 4.362 4.527 0.018 0.000 0.299 143 F C 2.276 178.097 175.800 0.034 0.000 1.097 143 F CA 1.722 59.742 58.000 0.033 0.000 1.264 143 F CB 0.008 39.035 39.000 0.044 0.000 1.001 143 F HN -0.052 nan 8.300 nan 0.000 0.479 144 E N 0.059 120.301 120.200 0.071 0.000 2.097 144 E HA -0.272 4.090 4.350 0.019 0.000 0.196 144 E C 1.959 178.488 176.600 -0.118 0.000 1.000 144 E CA 1.623 58.029 56.400 0.009 0.000 0.804 144 E CB -0.253 29.498 29.700 0.084 0.000 0.740 144 E HN 0.431 nan 8.360 nan 0.000 0.454 145 N N 0.784 119.425 118.700 -0.098 0.000 2.142 145 N HA -0.145 4.607 4.740 0.019 0.000 0.186 145 N C 1.910 177.309 175.510 -0.185 0.000 1.023 145 N CA 0.691 53.677 53.050 -0.107 0.000 0.852 145 N CB -0.302 38.150 38.487 -0.059 0.000 0.998 145 N HN 0.270 nan 8.380 nan 0.000 0.424 146 L N 1.445 122.510 121.223 -0.263 0.000 2.046 146 L HA -0.184 4.168 4.340 0.019 0.000 0.208 146 L C 1.668 178.292 176.870 -0.409 0.000 1.077 146 L CA 1.833 56.489 54.840 -0.307 0.000 0.747 146 L CB -0.659 41.211 42.059 -0.315 0.000 0.896 146 L HN 0.051 nan 8.230 nan 0.000 0.432 147 D N -0.185 119.854 120.400 -0.602 0.000 2.144 147 D HA -0.249 4.402 4.640 0.019 0.000 0.200 147 D C 2.244 178.390 176.300 -0.257 0.000 0.978 147 D CA 1.148 54.862 54.000 -0.475 0.000 0.833 147 D CB 0.104 40.600 40.800 -0.506 0.000 0.961 147 D HN 0.173 nan 8.370 nan 0.000 0.470 148 K N 0.169 120.445 120.400 -0.206 0.000 2.147 148 K HA -0.187 4.145 4.320 0.019 0.000 0.205 148 K C 1.986 178.427 176.600 -0.264 0.000 1.049 148 K CA 1.264 57.470 56.287 -0.134 0.000 0.936 148 K CB 0.010 32.465 32.500 -0.076 0.000 0.722 148 K HN 0.172 nan 8.250 nan 0.000 0.446 149 E N -0.108 119.906 120.200 -0.310 0.000 2.060 149 E HA -0.081 4.281 4.350 0.019 0.000 0.189 149 E C 1.609 177.852 176.600 -0.595 0.000 0.974 149 E CA 0.742 56.937 56.400 -0.342 0.000 0.808 149 E CB 0.287 29.861 29.700 -0.209 0.000 0.768 149 E HN 0.201 nan 8.360 nan 0.000 0.453 150 R N -1.019 119.180 120.500 -0.502 0.000 2.334 150 R HA 0.112 4.464 4.340 0.019 0.000 0.212 150 R C -0.283 175.852 176.300 -0.275 0.000 0.897 150 R CA 0.240 56.122 56.100 -0.363 0.000 1.056 150 R CB 0.417 30.608 30.300 -0.182 0.000 1.046 150 R HN 0.244 nan 8.270 nan 0.000 0.513 151 H N -0.549 118.486 119.070 -0.059 0.000 2.826 151 H HA -0.149 4.420 4.556 0.021 0.000 0.306 151 H C 0.964 176.284 175.328 -0.013 0.000 1.235 151 H CA 0.888 56.912 56.048 -0.040 0.000 1.150 151 H CB -2.229 27.508 29.762 -0.042 0.000 1.409 151 H HN 0.270 nan 8.280 nan 0.000 0.420 152 I N 0.045 120.659 120.570 0.073 0.000 2.252 152 I HA -0.231 3.950 4.170 0.019 0.000 0.245 152 I C 2.693 178.920 176.117 0.183 0.000 1.102 152 I CA 1.354 62.735 61.300 0.136 0.000 1.385 152 I CB -0.174 37.946 38.000 0.200 0.000 1.064 152 I HN 0.196 nan 8.210 nan 0.000 0.414 153 R N 0.356 120.990 120.500 0.224 0.000 2.081 153 R HA -0.202 4.150 4.340 0.019 0.000 0.235 153 R C 2.261 178.505 176.300 -0.093 0.000 1.131 153 R CA 1.547 57.762 56.100 0.192 0.000 0.960 153 R CB -0.395 30.087 30.300 0.302 0.000 0.856 153 R HN 0.421 nan 8.270 nan 0.000 0.436 154 E N 1.354 121.528 120.200 -0.043 0.000 2.058 154 E HA -0.247 4.114 4.350 0.019 0.000 0.194 154 E C 1.637 178.157 176.600 -0.132 0.000 0.997 154 E CA 1.573 57.907 56.400 -0.110 0.000 0.801 154 E CB 0.151 29.822 29.700 -0.049 0.000 0.746 154 E HN 0.204 nan 8.360 nan 0.000 0.450 155 K N -0.090 120.279 120.400 -0.052 0.000 2.097 155 K HA -0.135 4.197 4.320 0.019 0.000 0.205 155 K C 2.131 178.683 176.600 -0.080 0.000 1.050 155 K CA 0.774 57.029 56.287 -0.054 0.000 0.938 155 K CB -0.110 32.390 32.500 0.000 0.000 0.718 155 K HN 0.086 nan 8.250 nan 0.000 0.442 156 L N 1.268 122.460 121.223 -0.052 0.000 2.012 156 L HA -0.152 4.200 4.340 0.019 0.000 0.210 156 L C 1.977 178.747 176.870 -0.167 0.000 1.073 156 L CA 1.606 56.429 54.840 -0.028 0.000 0.748 156 L CB -0.467 41.685 42.059 0.154 0.000 0.891 156 L HN 0.177 nan 8.230 nan 0.000 0.431 157 I N -1.225 119.103 120.570 -0.404 0.000 2.208 157 I HA -0.349 3.832 4.170 0.019 0.000 0.245 157 I C 2.641 178.454 176.117 -0.508 0.000 1.097 157 I CA 1.042 61.977 61.300 -0.608 0.000 1.363 157 I CB -0.276 37.297 38.000 -0.713 0.000 1.051 157 I HN 0.244 nan 8.210 nan 0.000 0.413 158 R N 0.622 120.924 120.500 -0.330 0.000 2.094 158 R HA -0.242 4.110 4.340 0.019 0.000 0.239 158 R C 2.230 178.400 176.300 -0.218 0.000 1.137 158 R CA 2.012 57.964 56.100 -0.247 0.000 0.943 158 R CB -0.381 29.818 30.300 -0.168 0.000 0.850 158 R HN 0.401 nan 8.270 nan 0.000 0.433 159 E N -0.002 120.091 120.200 -0.179 0.000 2.160 159 E HA -0.196 4.165 4.350 0.019 0.000 0.195 159 E C 1.791 178.286 176.600 -0.175 0.000 0.991 159 E CA 0.878 57.184 56.400 -0.156 0.000 0.810 159 E CB 0.040 29.672 29.700 -0.114 0.000 0.742 159 E HN 0.092 nan 8.360 nan 0.000 0.466 160 L N 0.956 122.087 121.223 -0.154 0.000 2.072 160 L HA -0.111 4.240 4.340 0.019 0.000 0.205 160 L C 1.889 178.778 176.870 0.031 0.000 1.079 160 L CA 1.703 56.541 54.840 -0.003 0.000 0.752 160 L CB -0.542 41.628 42.059 0.186 0.000 0.906 160 L HN -0.010 nan 8.230 nan 0.000 0.436 161 K N -0.580 119.709 120.400 -0.185 0.000 2.097 161 K HA -0.219 4.113 4.320 0.019 0.000 0.206 161 K C 1.972 178.532 176.600 -0.067 0.000 1.049 161 K CA 1.354 57.584 56.287 -0.095 0.000 0.933 161 K CB 0.032 32.398 32.500 -0.225 0.000 0.717 161 K HN 0.281 nan 8.250 nan 0.000 0.442 162 E N 0.824 120.941 120.200 -0.138 0.000 2.047 162 E HA -0.145 4.217 4.350 0.019 0.000 0.191 162 E C 1.859 178.334 176.600 -0.209 0.000 0.987 162 E CA 1.167 57.480 56.400 -0.145 0.000 0.799 162 E CB -0.041 29.568 29.700 -0.152 0.000 0.752 162 E HN 0.293 nan 8.360 nan 0.000 0.449 163 A N -0.303 122.304 122.820 -0.355 0.000 2.015 163 A HA -0.049 4.283 4.320 0.019 0.000 0.219 163 A C 0.830 177.908 177.584 -0.843 0.000 1.163 163 A CA 0.843 52.469 52.037 -0.685 0.000 0.646 163 A CB -0.213 18.155 19.000 -1.052 0.000 0.806 163 A HN 0.349 nan 8.150 nan 0.000 0.448 164 F N -0.934 118.926 119.950 -0.150 0.000 2.623 164 F HA 0.264 4.801 4.527 0.017 0.000 0.361 164 F C -1.658 174.120 175.800 -0.037 0.000 1.469 164 F CA -1.456 56.380 58.000 -0.273 0.000 1.126 164 F CB 1.350 39.973 39.000 -0.627 0.000 1.221 164 F HN 0.086 nan 8.300 nan 0.000 0.536 165 P HA -0.152 nan 4.420 nan 0.000 0.226 165 P C 0.883 178.290 177.300 0.179 0.000 1.153 165 P CA 1.356 64.530 63.100 0.123 0.000 0.777 165 P CB 0.188 31.921 31.700 0.056 0.000 0.794 166 D N -1.797 118.758 120.400 0.258 0.000 2.333 166 D HA -0.137 4.515 4.640 0.019 0.000 0.208 166 D C 1.392 177.898 176.300 0.343 0.000 0.984 166 D CA 0.389 54.552 54.000 0.272 0.000 0.873 166 D CB -0.797 40.163 40.800 0.266 0.000 0.935 166 D HN 0.092 nan 8.370 nan 0.000 0.521 167 Y N 0.890 121.266 120.300 0.125 0.000 2.421 167 Y HA -0.006 4.554 4.550 0.017 0.000 0.292 167 Y C 0.971 176.864 175.900 -0.012 0.000 1.136 167 Y CA 0.297 58.425 58.100 0.047 0.000 1.255 167 Y CB -0.365 38.111 38.460 0.026 0.000 0.991 167 Y HN -0.022 nan 8.280 nan 0.000 0.552 168 Q N 0.064 119.968 119.800 0.173 0.000 2.459 168 Q HA -0.203 4.149 4.340 0.019 0.000 0.322 168 Q C -1.009 174.989 176.000 -0.003 0.000 1.427 168 Q CA 0.531 56.374 55.803 0.068 0.000 0.861 168 Q CB -1.851 26.896 28.738 0.014 0.000 1.137 168 Q HN 0.432 nan 8.270 nan 0.000 0.394 169 L N -0.426 120.808 121.223 0.018 0.000 2.334 169 L HA 0.847 5.199 4.340 0.019 0.000 0.270 169 L C 0.452 177.213 176.870 -0.183 0.000 1.018 169 L CA -0.642 54.090 54.840 -0.179 0.000 0.811 169 L CB 1.693 43.539 42.059 -0.354 0.000 1.271 169 L HN 0.301 nan 8.230 nan 0.000 0.443 170 A N 1.168 123.759 122.820 -0.381 0.000 2.337 170 A HA 0.743 5.074 4.320 0.019 0.000 0.329 170 A C -1.671 175.520 177.584 -0.656 0.000 1.146 170 A CA -0.311 51.536 52.037 -0.318 0.000 0.800 170 A CB 0.712 19.595 19.000 -0.196 0.000 1.220 170 A HN 0.555 nan 8.150 nan 0.000 0.472 171 Y N 0.878 121.054 120.300 -0.206 0.000 2.331 171 Y HA 0.555 5.113 4.550 0.014 0.000 0.334 171 Y C 0.526 176.377 175.900 -0.082 0.000 0.960 171 Y CA -0.290 57.735 58.100 -0.126 0.000 1.130 171 Y CB 2.367 40.775 38.460 -0.087 0.000 1.164 171 Y HN 0.578 nan 8.280 nan 0.000 0.458 172 S N 3.520 119.283 115.700 0.105 0.000 2.774 172 S HA 0.510 4.992 4.470 0.019 0.000 0.297 172 S C -1.022 173.733 174.600 0.259 0.000 1.143 172 S CA -0.595 57.701 58.200 0.161 0.000 1.090 172 S CB 0.169 63.490 63.200 0.203 0.000 1.019 172 S HN 0.416 nan 8.310 nan 0.000 0.482 173 V N 4.422 124.468 119.914 0.219 0.000 2.585 173 V HA 0.639 4.771 4.120 0.019 0.000 0.296 173 V C 1.115 177.342 176.094 0.221 0.000 1.035 173 V CA 0.580 63.028 62.300 0.246 0.000 1.084 173 V CB 0.793 32.716 31.823 0.166 0.000 0.953 173 V HN 0.997 nan 8.190 nan 0.000 0.483 174 G N 2.309 111.248 108.800 0.232 0.000 2.766 174 G HA2 0.666 4.637 3.960 0.019 0.000 0.297 174 G HA3 0.666 4.637 3.960 0.019 0.000 0.297 174 G C -0.214 174.790 174.900 0.173 0.000 1.431 174 G CA 0.404 45.620 45.100 0.192 0.000 1.042 174 G HN 1.356 nan 8.290 nan 0.000 0.542 175 G N 0.817 109.705 108.800 0.147 0.000 2.645 175 G HA2 -0.221 3.751 3.960 0.019 0.000 0.239 175 G HA3 -0.221 3.751 3.960 0.019 0.000 0.239 175 G C 0.774 175.763 174.900 0.149 0.000 1.331 175 G CA 0.652 45.830 45.100 0.130 0.000 0.890 175 G HN 0.880 nan 8.290 nan 0.000 0.572 176 Q N -0.594 119.293 119.800 0.145 0.000 2.302 176 Q HA 0.275 4.627 4.340 0.019 0.000 0.202 176 Q C 2.365 178.536 176.000 0.285 0.000 0.936 176 Q CA 1.514 57.425 55.803 0.181 0.000 0.886 176 Q CB 0.315 29.143 28.738 0.150 0.000 0.986 176 Q HN 0.855 nan 8.270 nan 0.000 0.487 177 I N -3.943 116.754 120.570 0.212 0.000 4.442 177 I HA 0.335 4.516 4.170 0.019 0.000 0.331 177 I C 0.245 176.416 176.117 0.090 0.000 1.364 177 I CA -0.495 60.893 61.300 0.146 0.000 1.207 177 I CB 1.086 39.052 38.000 -0.057 0.000 1.298 177 I HN -0.077 nan 8.210 nan 0.000 0.463 178 S N 1.122 116.920 115.700 0.164 0.000 2.671 178 S HA 0.797 5.279 4.470 0.019 0.000 0.277 178 S C -0.924 173.839 174.600 0.271 0.000 1.165 178 S CA -0.643 57.625 58.200 0.114 0.000 0.822 178 S CB 1.989 65.190 63.200 0.001 0.000 1.150 178 S HN 0.356 nan 8.310 nan 0.000 0.479 179 F N -0.519 119.525 119.950 0.156 0.000 2.599 179 F HA 0.812 5.350 4.527 0.019 0.000 0.311 179 F C -0.971 174.932 175.800 0.172 0.000 1.076 179 F CA -0.941 57.158 58.000 0.166 0.000 0.937 179 F CB 0.946 40.053 39.000 0.179 0.000 1.282 179 F HN 0.403 nan 8.300 nan 0.000 0.460 180 D N 1.568 122.162 120.400 0.324 0.000 2.253 180 D HA 0.586 5.238 4.640 0.019 0.000 0.249 180 D C -0.818 175.550 176.300 0.114 0.000 1.049 180 D CA -0.211 53.932 54.000 0.239 0.000 0.929 180 D CB 2.480 43.505 40.800 0.375 0.000 1.176 180 D HN 0.440 nan 8.370 nan 0.000 0.437 181 V N 2.151 122.101 119.914 0.060 0.000 2.623 181 V HA 0.579 4.711 4.120 0.019 0.000 0.304 181 V C -0.668 175.365 176.094 -0.101 0.000 1.054 181 V CA -0.832 61.333 62.300 -0.226 0.000 0.882 181 V CB 0.982 32.759 31.823 -0.076 0.000 1.002 181 V HN 0.501 nan 8.190 nan 0.000 0.424 182 F N 2.970 122.854 119.950 -0.109 0.000 2.686 182 F HA 0.833 5.364 4.527 0.007 0.000 0.311 182 F C -3.077 172.549 175.800 -0.290 0.000 1.128 182 F CA -3.115 54.806 58.000 -0.133 0.000 0.946 182 F CB 1.232 40.262 39.000 0.050 0.000 1.336 182 F HN 0.218 nan 8.300 nan 0.000 0.457 183 P HA -0.034 nan 4.420 nan 0.000 0.263 183 P C -0.824 176.364 177.300 -0.186 0.000 1.175 183 P CA 0.010 62.804 63.100 -0.511 0.000 0.761 183 P CB 0.487 31.396 31.700 -1.318 0.000 0.794 184 K N 2.567 122.900 120.400 -0.111 0.000 2.473 184 K HA 0.100 4.432 4.320 0.019 0.000 0.277 184 K C 1.370 178.017 176.600 0.079 0.000 1.052 184 K CA 1.325 57.631 56.287 0.032 0.000 1.114 184 K CB -0.671 31.837 32.500 0.013 0.000 0.869 184 K HN 0.876 nan 8.250 nan 0.000 0.481 185 G N 2.993 111.919 108.800 0.210 0.000 2.194 185 G HA2 -0.176 3.796 3.960 0.019 0.000 0.236 185 G HA3 -0.176 3.796 3.960 0.019 0.000 0.236 185 G C -0.115 175.038 174.900 0.422 0.000 0.987 185 G CA -0.414 44.843 45.100 0.262 0.000 0.635 185 G HN 0.645 nan 8.290 nan 0.000 0.520 186 W N 3.233 124.550 121.300 0.028 0.000 3.433 186 W HA 0.431 5.097 4.660 0.011 0.000 0.376 186 W C 0.950 176.990 176.519 -0.798 0.000 1.160 186 W CA -0.719 56.410 57.345 -0.359 0.000 1.832 186 W CB -0.833 28.364 29.460 -0.438 0.000 1.011 186 W HN 0.602 nan 8.180 nan 0.000 0.766 187 D N -1.450 118.841 120.400 -0.181 0.000 2.447 187 D HA 0.086 4.737 4.640 0.019 0.000 0.265 187 D C 1.217 177.452 176.300 -0.108 0.000 1.250 187 D CA -0.282 53.608 54.000 -0.183 0.000 1.046 187 D CB 0.897 41.802 40.800 0.175 0.000 1.095 187 D HN -0.130 nan 8.370 nan 0.000 0.555 188 K N -1.286 119.076 120.400 -0.062 0.000 2.281 188 K HA -0.140 4.191 4.320 0.019 0.000 0.203 188 K C 1.978 178.508 176.600 -0.115 0.000 1.046 188 K CA 1.630 57.874 56.287 -0.072 0.000 0.938 188 K CB -0.529 31.935 32.500 -0.059 0.000 0.737 188 K HN 0.679 nan 8.250 nan 0.000 0.458 189 T N -1.712 112.774 114.554 -0.113 0.000 2.929 189 T HA -0.218 4.144 4.350 0.019 0.000 0.271 189 T C 1.704 176.308 174.700 -0.161 0.000 1.085 189 T CA 0.713 62.720 62.100 -0.155 0.000 1.125 189 T CB -0.493 68.299 68.868 -0.128 0.000 0.874 189 T HN 0.266 nan 8.240 nan 0.000 0.494 190 Y N 1.935 122.108 120.300 -0.211 0.000 2.181 190 Y HA -0.288 4.270 4.550 0.013 0.000 0.284 190 Y C 2.744 178.427 175.900 -0.361 0.000 1.179 190 Y CA 1.427 59.381 58.100 -0.243 0.000 1.179 190 Y CB -0.733 37.601 38.460 -0.209 0.000 0.973 190 Y HN 0.604 nan 8.280 nan 0.000 0.519 191 C N -0.985 118.153 119.300 -0.270 0.000 2.456 191 C HA 0.013 4.484 4.460 0.019 0.000 0.279 191 C C 2.349 176.957 174.990 -0.637 0.000 1.427 191 C CA 0.208 58.892 59.018 -0.556 0.000 1.778 191 C CB -1.693 25.434 27.740 -1.023 0.000 1.842 191 C HN 0.579 nan 8.230 nan 0.000 0.531 192 L N 1.853 122.782 121.223 -0.490 0.000 2.201 192 L HA -0.171 4.181 4.340 0.019 0.000 0.212 192 L C 3.238 179.880 176.870 -0.379 0.000 1.105 192 L CA 1.923 56.547 54.840 -0.360 0.000 0.775 192 L CB -0.762 41.132 42.059 -0.274 0.000 0.913 192 L HN 0.571 nan 8.230 nan 0.000 0.440 193 Q N -0.172 119.260 119.800 -0.613 0.000 2.234 193 Q HA -0.206 4.146 4.340 0.019 0.000 0.206 193 Q C 1.672 177.350 176.000 -0.536 0.000 0.980 193 Q CA 1.680 57.089 55.803 -0.655 0.000 0.869 193 Q CB -0.419 27.747 28.738 -0.953 0.000 0.912 193 Q HN 0.398 nan 8.270 nan 0.000 0.436 194 F N -0.257 119.620 119.950 -0.123 0.000 2.789 194 F HA 0.142 4.684 4.527 0.026 0.000 0.300 194 F C 1.717 177.576 175.800 0.099 0.000 1.132 194 F CA -0.014 58.038 58.000 0.087 0.000 1.404 194 F CB 0.428 39.651 39.000 0.371 0.000 1.114 194 F HN -0.043 nan 8.300 nan 0.000 0.584 195 V N -0.510 119.473 119.914 0.116 0.000 3.350 195 V HA -0.046 4.086 4.120 0.019 0.000 0.246 195 V C 2.055 178.261 176.094 0.185 0.000 1.363 195 V CA 0.749 63.145 62.300 0.161 0.000 1.162 195 V CB 0.296 32.131 31.823 0.020 0.000 0.947 195 V HN 0.261 nan 8.190 nan 0.000 0.454 196 E N 0.405 120.625 120.200 0.035 0.000 2.219 196 E HA -0.265 4.097 4.350 0.019 0.000 0.198 196 E C 1.205 177.815 176.600 0.018 0.000 0.998 196 E CA 1.835 58.242 56.400 0.012 0.000 0.818 196 E CB -0.303 29.353 29.700 -0.073 0.000 0.741 196 E HN 0.547 nan 8.360 nan 0.000 0.477 197 N N 0.484 119.184 118.700 0.001 0.000 2.353 197 N HA -0.012 4.740 4.740 0.019 0.000 0.185 197 N C 0.391 175.859 175.510 -0.069 0.000 1.098 197 N CA 0.608 53.640 53.050 -0.029 0.000 0.872 197 N CB 0.439 38.907 38.487 -0.031 0.000 0.970 197 N HN 0.264 nan 8.380 nan 0.000 0.467 198 D N -0.764 119.572 120.400 -0.107 0.000 2.417 198 D HA 0.136 4.788 4.640 0.019 0.000 0.207 198 D C -0.374 175.455 176.300 -0.785 0.000 1.075 198 D CA 0.264 54.024 54.000 -0.399 0.000 0.851 198 D CB 0.691 41.226 40.800 -0.441 0.000 0.976 198 D HN 0.070 nan 8.370 nan 0.000 0.505 199 F N 0.535 120.503 119.950 0.030 0.000 2.565 199 F HA 0.307 4.845 4.527 0.018 0.000 0.313 199 F C 1.131 176.938 175.800 0.011 0.000 1.091 199 F CA -0.830 57.191 58.000 0.036 0.000 0.915 199 F CB 1.794 40.832 39.000 0.064 0.000 1.208 199 F HN -0.407 nan 8.300 nan 0.000 0.453 200 E N 0.379 120.676 120.200 0.162 0.000 2.481 200 E HA 0.137 4.499 4.350 0.019 0.000 0.198 200 E C -0.296 176.351 176.600 0.078 0.000 1.027 200 E CA 0.320 56.769 56.400 0.083 0.000 0.900 200 E CB 0.642 30.366 29.700 0.040 0.000 0.993 200 E HN 0.445 nan 8.360 nan 0.000 0.482 201 T N 1.534 116.171 114.554 0.138 0.000 2.906 201 T HA 0.521 4.882 4.350 0.019 0.000 0.302 201 T C -0.110 174.641 174.700 0.086 0.000 1.002 201 T CA -0.341 61.806 62.100 0.078 0.000 0.988 201 T CB 0.815 69.763 68.868 0.133 0.000 0.972 201 T HN -0.073 nan 8.240 nan 0.000 0.447 202 I N 4.317 124.868 120.570 -0.033 0.000 2.390 202 I HA 0.305 4.486 4.170 0.019 0.000 0.283 202 I C 0.061 176.123 176.117 -0.092 0.000 1.016 202 I CA -0.781 60.503 61.300 -0.027 0.000 1.151 202 I CB 0.866 38.846 38.000 -0.033 0.000 1.293 202 I HN 0.506 nan 8.210 nan 0.000 0.458 203 H N 5.803 124.887 119.070 0.024 0.000 2.502 203 H HA 0.320 4.889 4.556 0.022 0.000 0.327 203 H C -1.174 174.140 175.328 -0.023 0.000 1.099 203 H CA -0.211 55.830 56.048 -0.012 0.000 1.323 203 H CB 2.299 32.074 29.762 0.021 0.000 1.450 203 H HN 0.412 nan 8.280 nan 0.000 0.502 204 F N 3.473 123.350 119.950 -0.123 0.000 2.507 204 F HA 0.380 4.929 4.527 0.036 0.000 0.325 204 F C -1.692 174.025 175.800 -0.140 0.000 1.116 204 F CA -1.011 56.944 58.000 -0.076 0.000 0.930 204 F CB 0.816 39.790 39.000 -0.043 0.000 1.146 204 F HN 0.284 nan 8.300 nan 0.000 0.447 205 F N 4.297 123.609 119.950 -1.063 0.000 2.426 205 F HA 0.734 5.275 4.527 0.023 0.000 0.348 205 F C 0.476 175.737 175.800 -0.898 0.000 1.124 205 F CA -0.699 56.921 58.000 -0.633 0.000 1.008 205 F CB 1.810 40.688 39.000 -0.203 0.000 1.139 205 F HN 0.699 nan 8.300 nan 0.000 0.452 206 G N 1.525 110.183 108.800 -0.238 0.000 2.692 206 G HA2 0.376 4.348 3.960 0.019 0.000 0.291 206 G HA3 0.376 4.348 3.960 0.019 0.000 0.291 206 G C -0.947 174.042 174.900 0.150 0.000 1.423 206 G CA -0.763 44.362 45.100 0.042 0.000 0.843 206 G HN 0.534 nan 8.290 nan 0.000 0.486 207 D N -0.881 119.613 120.400 0.157 0.000 2.433 207 D HA 0.086 4.738 4.640 0.019 0.000 0.211 207 D C 0.104 176.464 176.300 0.101 0.000 1.114 207 D CA 0.078 54.148 54.000 0.116 0.000 0.837 207 D CB 0.693 41.560 40.800 0.111 0.000 0.984 207 D HN 0.146 nan 8.370 nan 0.000 0.505 208 K N 1.418 121.900 120.400 0.138 0.000 2.961 208 K HA 0.197 4.529 4.320 0.019 0.000 0.187 208 K C 0.578 177.252 176.600 0.124 0.000 1.110 208 K CA 0.018 56.376 56.287 0.118 0.000 0.968 208 K CB 0.990 33.576 32.500 0.144 0.000 1.287 208 K HN 0.159 nan 8.250 nan 0.000 0.578 209 T N -3.440 111.129 114.554 0.026 0.000 3.044 209 T HA 0.007 4.369 4.350 0.019 0.000 0.250 209 T C 1.131 175.800 174.700 -0.052 0.000 1.081 209 T CA -0.177 61.870 62.100 -0.089 0.000 1.040 209 T CB 0.157 68.672 68.868 -0.588 0.000 0.962 209 T HN 0.181 nan 8.240 nan 0.000 0.506 210 S N 1.266 116.943 115.700 -0.037 0.000 2.655 210 S HA 0.387 4.868 4.470 0.019 0.000 0.265 210 S C -0.354 174.156 174.600 -0.151 0.000 1.240 210 S CA -0.914 57.263 58.200 -0.038 0.000 0.986 210 S CB 0.572 63.732 63.200 -0.067 0.000 0.985 210 S HN 0.396 nan 8.310 nan 0.000 0.562 211 E N 0.221 120.172 120.200 -0.414 0.000 2.414 211 E HA 0.437 4.799 4.350 0.019 0.000 0.263 211 E C 1.235 177.636 176.600 -0.332 0.000 1.000 211 E CA 0.818 56.762 56.400 -0.759 0.000 0.914 211 E CB -0.137 29.183 29.700 -0.633 0.000 0.948 211 E HN 1.068 nan 8.360 nan 0.000 0.444 212 G N 1.840 110.487 108.800 -0.255 0.000 2.234 212 G HA2 -0.223 3.749 3.960 0.019 0.000 0.235 212 G HA3 -0.223 3.749 3.960 0.019 0.000 0.235 212 G C 0.570 175.480 174.900 0.017 0.000 0.997 212 G CA -0.318 44.736 45.100 -0.077 0.000 0.623 212 G HN 0.863 nan 8.290 nan 0.000 0.514 213 G N 0.093 108.915 108.800 0.036 0.000 2.451 213 G HA2 0.519 4.490 3.960 0.019 0.000 0.303 213 G HA3 0.519 4.490 3.960 0.019 0.000 0.303 213 G C 0.615 175.626 174.900 0.186 0.000 1.166 213 G CA 0.364 45.531 45.100 0.111 0.000 0.884 213 G HN 0.770 nan 8.290 nan 0.000 0.514 214 N N -0.515 118.304 118.700 0.199 0.000 2.383 214 N HA 0.011 4.763 4.740 0.019 0.000 0.192 214 N C 0.204 175.849 175.510 0.224 0.000 1.141 214 N CA 0.237 53.425 53.050 0.229 0.000 0.851 214 N CB 0.686 39.316 38.487 0.239 0.000 0.976 214 N HN 0.334 nan 8.380 nan 0.000 0.465 215 D N -1.154 119.393 120.400 0.243 0.000 2.398 215 D HA -0.006 4.646 4.640 0.019 0.000 0.210 215 D C 0.782 177.210 176.300 0.213 0.000 1.094 215 D CA -0.209 53.947 54.000 0.260 0.000 0.839 215 D CB -0.138 40.941 40.800 0.465 0.000 0.963 215 D HN 0.203 nan 8.370 nan 0.000 0.506 216 Y N 2.343 122.700 120.300 0.095 0.000 2.145 216 Y HA -0.224 4.333 4.550 0.013 0.000 0.286 216 Y C 1.741 177.701 175.900 0.099 0.000 1.145 216 Y CA 1.853 60.007 58.100 0.089 0.000 1.148 216 Y CB 0.196 38.696 38.460 0.068 0.000 0.981 216 Y HN -0.162 nan 8.280 nan 0.000 0.507 217 E N 0.192 120.385 120.200 -0.012 0.000 2.072 217 E HA -0.117 4.245 4.350 0.019 0.000 0.190 217 E C 2.310 178.774 176.600 -0.226 0.000 0.982 217 E CA 1.390 57.699 56.400 -0.152 0.000 0.803 217 E CB -0.447 29.252 29.700 -0.002 0.000 0.755 217 E HN 0.602 nan 8.360 nan 0.000 0.453 218 I N -0.070 120.332 120.570 -0.281 0.000 2.439 218 I HA -0.186 3.995 4.170 0.019 0.000 0.251 218 I C 1.808 177.607 176.117 -0.529 0.000 1.139 218 I CA 0.636 61.637 61.300 -0.499 0.000 1.438 218 I CB 0.060 37.605 38.000 -0.758 0.000 1.085 218 I HN 0.085 nan 8.210 nan 0.000 0.427 219 F N 1.371 121.018 119.950 -0.505 0.000 2.075 219 F HA -0.265 4.263 4.527 0.002 0.000 0.297 219 F C 2.371 178.041 175.800 -0.216 0.000 1.113 219 F CA 2.339 60.227 58.000 -0.186 0.000 1.218 219 F CB -0.492 38.518 39.000 0.015 0.000 0.984 219 F HN -0.054 nan 8.300 nan 0.000 0.472 220 T N -0.325 114.150 114.554 -0.131 0.000 2.995 220 T HA -0.149 4.213 4.350 0.019 0.000 0.269 220 T C 0.557 175.096 174.700 -0.269 0.000 1.091 220 T CA 0.592 62.541 62.100 -0.252 0.000 1.128 220 T CB -0.550 68.036 68.868 -0.469 0.000 0.891 220 T HN 0.258 nan 8.240 nan 0.000 0.492 221 D N 2.172 122.412 120.400 -0.266 0.000 2.487 221 D HA -0.028 4.623 4.640 0.019 0.000 0.243 221 D C 1.384 177.554 176.300 -0.216 0.000 1.154 221 D CA 0.173 54.041 54.000 -0.221 0.000 0.876 221 D CB 0.943 41.613 40.800 -0.217 0.000 1.161 221 D HN 0.297 nan 8.370 nan 0.000 0.478 222 S N 4.176 119.773 115.700 -0.171 0.000 2.465 222 S HA -0.177 4.305 4.470 0.019 0.000 0.241 222 S C 1.573 176.081 174.600 -0.153 0.000 1.000 222 S CA 0.676 58.783 58.200 -0.155 0.000 0.964 222 S CB -0.005 63.126 63.200 -0.115 0.000 0.763 222 S HN 0.542 nan 8.310 nan 0.000 0.512 223 R N 1.435 121.844 120.500 -0.152 0.000 2.236 223 R HA 0.073 4.425 4.340 0.019 0.000 0.208 223 R C 0.820 177.031 176.300 -0.148 0.000 1.036 223 R CA 1.138 57.158 56.100 -0.134 0.000 1.001 223 R CB -0.164 30.060 30.300 -0.127 0.000 0.896 223 R HN 0.704 nan 8.270 nan 0.000 0.464 224 T N -2.067 112.373 114.554 -0.190 0.000 2.918 224 T HA 0.521 4.883 4.350 0.019 0.000 0.286 224 T C 0.054 174.584 174.700 -0.284 0.000 1.026 224 T CA -0.822 61.159 62.100 -0.199 0.000 1.031 224 T CB 1.795 70.562 68.868 -0.168 0.000 1.046 224 T HN -0.091 nan 8.240 nan 0.000 0.479 225 I N 2.244 122.620 120.570 -0.324 0.000 2.291 225 I HA 0.437 4.618 4.170 0.019 0.000 0.290 225 I C 1.104 176.912 176.117 -0.515 0.000 1.050 225 I CA -0.533 60.503 61.300 -0.440 0.000 1.245 225 I CB 0.736 38.421 38.000 -0.526 0.000 1.405 225 I HN 0.922 nan 8.210 nan 0.000 0.478 226 G N 5.481 113.869 108.800 -0.688 0.000 2.372 226 G HA2 0.377 4.349 3.960 0.019 0.000 0.283 226 G HA3 0.377 4.349 3.960 0.019 0.000 0.283 226 G C -0.546 174.025 174.900 -0.548 0.000 1.177 226 G CA -0.274 44.418 45.100 -0.679 0.000 0.842 226 G HN 0.598 nan 8.290 nan 0.000 0.503 227 H N 0.853 119.946 119.070 0.038 0.000 2.658 227 H HA 0.316 4.886 4.556 0.023 0.000 0.337 227 H C -0.237 175.211 175.328 0.200 0.000 1.009 227 H CA -0.530 55.541 56.048 0.038 0.000 1.231 227 H CB 1.816 31.352 29.762 -0.377 0.000 1.508 227 H HN 0.597 nan 8.280 nan 0.000 0.517 228 S N 2.494 118.383 115.700 0.316 0.000 2.499 228 S HA 0.489 4.970 4.470 0.019 0.000 0.279 228 S C 0.360 175.048 174.600 0.146 0.000 1.219 228 S CA -0.708 57.579 58.200 0.144 0.000 1.062 228 S CB 0.944 64.130 63.200 -0.024 0.000 0.978 228 S HN 0.425 nan 8.310 nan 0.000 0.489 229 V N 1.635 121.632 119.914 0.137 0.000 2.628 229 V HA 0.599 4.730 4.120 0.019 0.000 0.306 229 V C 0.550 176.696 176.094 0.086 0.000 1.045 229 V CA -0.987 61.388 62.300 0.126 0.000 0.905 229 V CB 1.419 33.343 31.823 0.167 0.000 0.997 229 V HN 0.911 nan 8.190 nan 0.000 0.436 230 K N 1.489 121.925 120.400 0.060 0.000 2.116 230 K HA 0.220 4.552 4.320 0.019 0.000 0.203 230 K C 0.513 177.141 176.600 0.047 0.000 1.052 230 K CA 1.261 57.575 56.287 0.045 0.000 0.952 230 K CB 0.109 32.625 32.500 0.026 0.000 0.729 230 K HN 0.856 nan 8.250 nan 0.000 0.446 231 T N -1.128 113.443 114.554 0.028 0.000 2.883 231 T HA 0.110 4.472 4.350 0.019 0.000 0.301 231 T C 0.064 174.763 174.700 -0.002 0.000 1.158 231 T CA -0.749 61.354 62.100 0.005 0.000 1.007 231 T CB 0.982 69.791 68.868 -0.099 0.000 1.186 231 T HN 0.237 nan 8.240 nan 0.000 0.499 232 Y N 1.357 121.664 120.300 0.011 0.000 2.384 232 Y HA -0.020 4.541 4.550 0.018 0.000 0.289 232 Y C 1.797 177.684 175.900 -0.022 0.000 1.152 232 Y CA 1.116 59.207 58.100 -0.015 0.000 1.258 232 Y CB -0.486 37.950 38.460 -0.041 0.000 0.979 232 Y HN 0.387 nan 8.280 nan 0.000 0.549 233 K N 0.507 120.508 120.400 -0.665 0.000 2.211 233 K HA -0.121 4.211 4.320 0.019 0.000 0.203 233 K C 1.153 177.648 176.600 -0.175 0.000 1.050 233 K CA 1.285 57.297 56.287 -0.458 0.000 0.945 233 K CB -0.169 32.039 32.500 -0.487 0.000 0.732 233 K HN 0.504 nan 8.250 nan 0.000 0.451 234 D N 0.452 120.791 120.400 -0.101 0.000 2.149 234 D HA -0.077 4.575 4.640 0.019 0.000 0.201 234 D C 1.791 178.115 176.300 0.040 0.000 0.972 234 D CA 1.125 55.120 54.000 -0.007 0.000 0.835 234 D CB -0.249 40.573 40.800 0.037 0.000 0.966 234 D HN 0.107 nan 8.370 nan 0.000 0.476 235 T N 1.715 116.299 114.554 0.050 0.000 2.684 235 T HA -0.117 4.245 4.350 0.019 0.000 0.267 235 T C 2.282 176.952 174.700 -0.049 0.000 1.036 235 T CA 0.701 62.827 62.100 0.043 0.000 1.148 235 T CB -0.259 68.608 68.868 -0.001 0.000 0.863 235 T HN 0.146 nan 8.240 nan 0.000 0.436 236 I N 1.415 121.954 120.570 -0.052 0.000 2.127 236 I HA -0.236 3.945 4.170 0.019 0.000 0.241 236 I C 2.974 179.062 176.117 -0.048 0.000 1.075 236 I CA 1.349 62.614 61.300 -0.059 0.000 1.334 236 I CB -0.571 37.407 38.000 -0.036 0.000 1.040 236 I HN 0.207 nan 8.210 nan 0.000 0.405 237 A N 0.884 123.684 122.820 -0.034 0.000 1.908 237 A HA -0.204 4.128 4.320 0.019 0.000 0.218 237 A C 2.293 179.872 177.584 -0.008 0.000 1.181 237 A CA 1.717 53.743 52.037 -0.018 0.000 0.627 237 A CB -0.906 18.086 19.000 -0.012 0.000 0.818 237 A HN 0.422 nan 8.150 nan 0.000 0.445 238 I N -0.499 120.078 120.570 0.010 0.000 2.202 238 I HA -0.253 3.929 4.170 0.019 0.000 0.242 238 I C 2.410 178.498 176.117 -0.048 0.000 1.091 238 I CA 1.070 62.376 61.300 0.009 0.000 1.368 238 I CB -0.366 37.688 38.000 0.090 0.000 1.058 238 I HN 0.296 nan 8.210 nan 0.000 0.410 239 L N 0.362 121.536 121.223 -0.081 0.000 2.012 239 L HA -0.262 4.089 4.340 0.019 0.000 0.210 239 L C 2.527 179.332 176.870 -0.109 0.000 1.073 239 L CA 1.665 56.413 54.840 -0.154 0.000 0.748 239 L CB -0.632 41.320 42.059 -0.178 0.000 0.891 239 L HN 0.266 nan 8.230 nan 0.000 0.431 240 E N -0.190 119.973 120.200 -0.062 0.000 2.085 240 E HA -0.234 4.128 4.350 0.019 0.000 0.194 240 E C 2.260 178.853 176.600 -0.012 0.000 0.994 240 E CA 1.216 57.598 56.400 -0.030 0.000 0.801 240 E CB -0.159 29.529 29.700 -0.019 0.000 0.743 240 E HN 0.512 nan 8.360 nan 0.000 0.453 241 A N 0.737 123.549 122.820 -0.013 0.000 1.930 241 A HA -0.134 4.198 4.320 0.019 0.000 0.217 241 A C 2.119 179.712 177.584 0.016 0.000 1.175 241 A CA 0.942 52.983 52.037 0.007 0.000 0.627 241 A CB -0.506 18.501 19.000 0.012 0.000 0.815 241 A HN 0.156 nan 8.150 nan 0.000 0.443 242 L N -0.640 120.569 121.223 -0.024 0.000 2.201 242 L HA -0.120 4.231 4.340 0.019 0.000 0.212 242 L C 2.430 179.367 176.870 0.112 0.000 1.105 242 L CA 0.551 55.392 54.840 0.001 0.000 0.775 242 L CB -0.392 41.546 42.059 -0.200 0.000 0.913 242 L HN 0.383 nan 8.230 nan 0.000 0.440 243 L N -0.390 120.875 121.223 0.069 0.000 2.056 243 L HA -0.197 4.154 4.340 0.019 0.000 0.207 243 L C 2.536 179.474 176.870 0.115 0.000 1.078 243 L CA 1.447 56.367 54.840 0.133 0.000 0.749 243 L CB -0.310 41.792 42.059 0.072 0.000 0.901 243 L HN 0.348 nan 8.230 nan 0.000 0.433 244 E N -0.488 119.757 120.200 0.075 0.000 2.021 244 E HA -0.038 4.324 4.350 0.019 0.000 0.189 244 E C 0.284 176.928 176.600 0.074 0.000 0.980 244 E CA 0.568 57.006 56.400 0.063 0.000 0.803 244 E CB -0.074 29.653 29.700 0.044 0.000 0.766 244 E HN 0.327 nan 8.360 nan 0.000 0.449 245 D N 0.000 120.445 120.400 0.076 0.000 6.856 245 D HA 0.000 4.652 4.640 0.019 0.000 0.175 245 D CA 0.000 54.047 54.000 0.077 0.000 0.868 245 D CB 0.000 40.838 40.800 0.064 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683