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 1woa_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.221 176.300 -0.132 0.000 0.893 3 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 3 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 4 K N 2.873 123.253 120.400 -0.032 0.000 2.297 4 K HA 0.201 4.521 4.320 -0.000 0.000 0.286 4 K C -0.625 176.030 176.600 0.092 0.000 1.053 4 K CA -0.254 56.030 56.287 -0.005 0.000 0.940 4 K CB 0.450 32.999 32.500 0.081 0.000 1.019 4 K HN 0.330 nan 8.250 nan 0.000 0.475 5 Y N 2.834 123.172 120.300 0.064 0.000 2.550 5 Y HA 0.061 4.611 4.550 -0.000 0.000 0.343 5 Y C -0.046 175.930 175.900 0.125 0.000 1.245 5 Y CA 0.090 58.219 58.100 0.048 0.000 1.462 5 Y CB 0.285 38.725 38.460 -0.034 0.000 1.340 5 Y HN 0.429 nan 8.280 nan 0.000 0.604 6 F N 1.421 121.441 119.950 0.117 0.000 2.539 6 F HA 0.619 5.146 4.527 -0.000 0.000 0.318 6 F C -1.378 174.408 175.800 -0.023 0.000 1.135 6 F CA -0.973 57.052 58.000 0.042 0.000 0.915 6 F CB 1.187 40.225 39.000 0.063 0.000 1.176 6 F HN 0.070 nan 8.300 nan 0.000 0.440 7 V N 5.615 125.378 119.914 -0.252 0.000 2.419 7 V HA 0.734 4.854 4.120 -0.000 0.000 0.287 7 V C -0.408 175.637 176.094 -0.082 0.000 1.017 7 V CA -0.671 61.597 62.300 -0.052 0.000 0.844 7 V CB 1.171 32.951 31.823 -0.072 0.000 1.011 7 V HN 0.927 nan 8.190 nan 0.000 0.429 8 A N 3.856 126.760 122.820 0.140 0.000 2.324 8 A HA 0.944 5.263 4.320 -0.000 0.000 0.330 8 A C 0.097 177.836 177.584 0.259 0.000 1.165 8 A CA -0.347 51.800 52.037 0.184 0.000 0.813 8 A CB 1.469 20.697 19.000 0.380 0.000 1.197 8 A HN 1.309 nan 8.150 nan 0.000 0.484 9 A N 2.425 125.329 122.820 0.140 0.000 2.277 9 A HA 0.554 4.874 4.320 -0.000 0.000 0.318 9 A C -0.283 177.298 177.584 -0.005 0.000 1.339 9 A CA -0.610 51.376 52.037 -0.086 0.000 0.875 9 A CB -0.020 18.724 19.000 -0.426 0.000 1.158 9 A HN 0.730 nan 8.150 nan 0.000 0.514 10 N N 3.016 121.762 118.700 0.077 0.000 2.678 10 N HA 0.133 4.873 4.740 -0.000 0.000 0.231 10 N C 0.071 175.694 175.510 0.188 0.000 1.038 10 N CA -0.703 52.402 53.050 0.092 0.000 0.932 10 N CB 0.126 38.628 38.487 0.025 0.000 1.176 10 N HN 0.668 nan 8.380 nan 0.000 0.511 11 W N 3.458 124.786 121.300 0.045 0.000 2.721 11 W HA 0.071 4.731 4.660 -0.000 0.000 0.245 11 W C 1.089 177.608 176.519 0.000 0.000 1.276 11 W CA -0.218 57.133 57.345 0.010 0.000 1.342 11 W CB -0.605 28.871 29.460 0.025 0.000 1.135 11 W HN 0.523 nan 8.180 nan 0.000 0.654 12 K N -1.200 119.312 120.400 0.186 0.000 1.987 12 K HA -0.356 3.964 4.320 -0.000 0.000 0.206 12 K C 0.259 176.909 176.600 0.084 0.000 1.587 12 K CA 1.376 57.699 56.287 0.061 0.000 0.589 12 K CB -1.684 30.826 32.500 0.016 0.000 0.682 12 K HN 0.027 nan 8.250 nan 0.000 0.876 13 C N 3.581 122.901 119.300 0.033 0.000 2.225 13 C HA 0.340 4.800 4.460 -0.000 0.000 0.437 13 C C -0.736 174.269 174.990 0.025 0.000 1.039 13 C CA -0.331 58.700 59.018 0.021 0.000 1.406 13 C CB -2.133 25.597 27.740 -0.017 0.000 1.548 13 C HN 0.374 nan 8.230 nan 0.000 0.515 14 N N 1.444 120.181 118.700 0.062 0.000 2.610 14 N HA 0.707 5.446 4.740 -0.000 0.000 0.264 14 N C -0.546 174.990 175.510 0.044 0.000 1.348 14 N CA 0.282 53.343 53.050 0.018 0.000 0.819 14 N CB 2.077 40.544 38.487 -0.035 0.000 1.521 14 N HN 0.798 nan 8.380 nan 0.000 0.497 15 G N -0.097 108.688 108.800 -0.025 0.000 2.576 15 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 15 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 15 G C -0.925 173.999 174.900 0.040 0.000 1.242 15 G CA -0.420 44.643 45.100 -0.063 0.000 0.819 15 G HN 0.826 nan 8.290 nan 0.000 0.655 16 T N -0.947 113.533 114.554 -0.122 0.000 2.883 16 T HA 0.663 5.013 4.350 -0.000 0.000 0.301 16 T C 1.539 176.104 174.700 -0.226 0.000 1.158 16 T CA -0.235 61.807 62.100 -0.097 0.000 1.007 16 T CB 1.697 70.517 68.868 -0.079 0.000 1.186 16 T HN 0.898 nan 8.240 nan 0.000 0.499 17 L N 0.402 121.496 121.223 -0.215 0.000 2.089 17 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 17 L C 2.876 179.690 176.870 -0.095 0.000 1.079 17 L CA 1.814 56.496 54.840 -0.262 0.000 0.758 17 L CB -0.397 41.474 42.059 -0.313 0.000 0.891 17 L HN 0.860 nan 8.230 nan 0.000 0.433 18 E N -0.313 119.827 120.200 -0.101 0.000 2.028 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 18 E C 2.319 178.850 176.600 -0.116 0.000 0.984 18 E CA 1.329 57.682 56.400 -0.079 0.000 0.800 18 E CB 0.103 29.760 29.700 -0.072 0.000 0.758 18 E HN 0.515 nan 8.360 nan 0.000 0.448 19 S N 0.722 116.327 115.700 -0.158 0.000 2.383 19 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 19 S C 2.040 176.465 174.600 -0.292 0.000 1.030 19 S CA 0.968 59.040 58.200 -0.214 0.000 1.002 19 S CB -0.584 62.474 63.200 -0.236 0.000 0.829 19 S HN 0.257 nan 8.310 nan 0.000 0.467 20 I N 1.746 122.136 120.570 -0.299 0.000 2.315 20 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 20 I C 2.813 178.796 176.117 -0.224 0.000 1.117 20 I CA 1.505 62.609 61.300 -0.326 0.000 1.404 20 I CB -0.364 37.510 38.000 -0.211 0.000 1.071 20 I HN 0.360 nan 8.210 nan 0.000 0.419 21 K N 0.702 121.019 120.400 -0.138 0.000 2.057 21 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 21 K C 2.379 178.891 176.600 -0.146 0.000 1.049 21 K CA 1.837 58.048 56.287 -0.126 0.000 0.931 21 K CB -0.078 32.390 32.500 -0.053 0.000 0.714 21 K HN 0.130 nan 8.250 nan 0.000 0.440 22 S N 0.426 116.035 115.700 -0.152 0.000 2.355 22 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 22 S C 1.915 176.398 174.600 -0.195 0.000 1.031 22 S CA 0.954 59.068 58.200 -0.142 0.000 0.993 22 S CB -0.304 62.819 63.200 -0.129 0.000 0.859 22 S HN 0.332 nan 8.310 nan 0.000 0.453 23 L N 2.059 123.097 121.223 -0.307 0.000 2.017 23 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 23 L C 2.804 179.301 176.870 -0.621 0.000 1.073 23 L CA 2.744 57.293 54.840 -0.485 0.000 0.745 23 L CB -1.611 40.044 42.059 -0.673 0.000 0.894 23 L HN 0.644 nan 8.230 nan 0.000 0.432 24 T N -3.467 110.811 114.554 -0.460 0.000 2.833 24 T HA -0.195 4.154 4.350 -0.000 0.000 0.269 24 T C 1.942 176.546 174.700 -0.160 0.000 1.054 24 T CA 1.264 63.155 62.100 -0.349 0.000 1.135 24 T CB -0.737 67.995 68.868 -0.227 0.000 0.869 24 T HN 0.374 nan 8.240 nan 0.000 0.466 25 N N 1.298 119.923 118.700 -0.124 0.000 2.149 25 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 25 N C 1.981 177.515 175.510 0.041 0.000 1.019 25 N CA 1.584 54.612 53.050 -0.036 0.000 0.857 25 N CB -0.317 38.143 38.487 -0.045 0.000 0.997 25 N HN 0.496 nan 8.380 nan 0.000 0.426 26 S N 0.458 116.186 115.700 0.048 0.000 2.338 26 S HA -0.034 4.435 4.470 -0.000 0.000 0.218 26 S C 1.808 176.625 174.600 0.362 0.000 1.032 26 S CA 0.690 58.999 58.200 0.182 0.000 0.999 26 S CB -0.469 62.856 63.200 0.208 0.000 0.905 26 S HN 0.255 nan 8.310 nan 0.000 0.439 27 F N 2.827 122.820 119.950 0.072 0.000 2.087 27 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 27 F C 2.304 178.263 175.800 0.264 0.000 1.100 27 F CA 0.510 58.578 58.000 0.112 0.000 1.226 27 F CB -1.520 37.352 39.000 -0.214 0.000 0.983 27 F HN 0.180 nan 8.300 nan 0.000 0.479 28 N N 0.521 119.414 118.700 0.323 0.000 2.149 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 28 N C 1.596 177.303 175.510 0.329 0.000 1.019 28 N CA 1.012 54.277 53.050 0.359 0.000 0.857 28 N CB -0.638 37.952 38.487 0.172 0.000 0.997 28 N HN 0.342 nan 8.380 nan 0.000 0.426 29 N N 0.893 119.745 118.700 0.253 0.000 2.149 29 N HA -0.132 4.607 4.740 -0.000 0.000 0.188 29 N C 0.620 176.253 175.510 0.204 0.000 1.019 29 N CA 0.142 53.306 53.050 0.189 0.000 0.857 29 N CB -0.368 38.207 38.487 0.148 0.000 0.997 29 N HN 0.209 nan 8.380 nan 0.000 0.426 30 L N 2.302 123.688 121.223 0.271 0.000 2.559 30 L HA -0.022 4.318 4.340 -0.000 0.000 0.274 30 L C -0.222 176.821 176.870 0.288 0.000 1.205 30 L CA 0.239 55.227 54.840 0.246 0.000 0.907 30 L CB 0.164 42.362 42.059 0.231 0.000 1.153 30 L HN -0.046 nan 8.230 nan 0.000 0.490 31 D N 5.061 125.577 120.400 0.194 0.000 2.359 31 D HA 0.447 5.087 4.640 -0.000 0.000 0.230 31 D C -1.059 175.351 176.300 0.182 0.000 1.118 31 D CA 0.011 54.085 54.000 0.124 0.000 0.844 31 D CB 0.223 41.060 40.800 0.062 0.000 1.059 31 D HN 0.307 nan 8.370 nan 0.000 0.493 32 F N 1.049 120.951 119.950 -0.080 0.000 2.645 32 F HA 0.447 4.973 4.527 -0.000 0.000 0.310 32 F C -1.102 174.638 175.800 -0.100 0.000 1.102 32 F CA -1.311 56.632 58.000 -0.095 0.000 0.952 32 F CB 1.082 40.002 39.000 -0.134 0.000 1.326 32 F HN -0.027 nan 8.300 nan 0.000 0.456 33 D N 3.884 124.274 120.400 -0.016 0.000 2.339 33 D HA 0.304 4.944 4.640 -0.000 0.000 0.241 33 D C -1.672 174.604 176.300 -0.041 0.000 1.183 33 D CA -2.389 51.550 54.000 -0.101 0.000 0.859 33 D CB 1.833 42.623 40.800 -0.017 0.000 1.067 33 D HN 0.389 nan 8.370 nan 0.000 0.484 34 P HA -0.104 nan 4.420 nan 0.000 0.226 34 P C 0.978 178.292 177.300 0.025 0.000 1.153 34 P CA 0.528 63.597 63.100 -0.052 0.000 0.777 34 P CB 0.244 31.841 31.700 -0.173 0.000 0.794 35 S N -0.736 114.965 115.700 0.001 0.000 2.527 35 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 35 S C 1.690 176.313 174.600 0.038 0.000 0.985 35 S CA 0.354 58.566 58.200 0.021 0.000 0.921 35 S CB -0.488 62.713 63.200 0.002 0.000 0.772 35 S HN 0.189 nan 8.310 nan 0.000 0.529 36 K N -0.333 120.098 120.400 0.051 0.000 2.370 36 K HA 0.411 4.731 4.320 -0.000 0.000 0.194 36 K C -0.544 176.105 176.600 0.082 0.000 1.070 36 K CA -0.033 56.286 56.287 0.054 0.000 0.998 36 K CB 0.431 32.959 32.500 0.047 0.000 0.911 36 K HN 0.302 nan 8.250 nan 0.000 0.533 37 L N 1.045 122.342 121.223 0.123 0.000 2.455 37 L HA 0.369 4.709 4.340 -0.000 0.000 0.264 37 L C -2.072 174.861 176.870 0.106 0.000 0.968 37 L CA -0.537 54.375 54.840 0.120 0.000 0.827 37 L CB 2.106 44.220 42.059 0.093 0.000 1.317 37 L HN -0.135 nan 8.230 nan 0.000 0.407 38 D N 3.805 124.235 120.400 0.050 0.000 2.274 38 D HA 0.513 5.153 4.640 -0.000 0.000 0.239 38 D C -0.939 175.157 176.300 -0.340 0.000 1.104 38 D CA 0.140 54.098 54.000 -0.070 0.000 0.840 38 D CB 2.189 43.013 40.800 0.040 0.000 1.100 38 D HN 0.297 nan 8.370 nan 0.000 0.477 39 V N 2.957 122.700 119.914 -0.285 0.000 2.443 39 V HA 0.351 4.471 4.120 -0.000 0.000 0.293 39 V C 0.008 175.968 176.094 -0.223 0.000 1.021 39 V CA -0.772 61.346 62.300 -0.303 0.000 0.848 39 V CB 2.019 33.640 31.823 -0.336 0.000 0.998 39 V HN 0.233 nan 8.190 nan 0.000 0.424 40 V N 5.179 124.880 119.914 -0.356 0.000 2.604 40 V HA 0.588 4.707 4.120 -0.000 0.000 0.305 40 V C -0.383 175.542 176.094 -0.283 0.000 1.043 40 V CA -0.721 61.352 62.300 -0.379 0.000 0.888 40 V CB 2.388 33.774 31.823 -0.728 0.000 0.995 40 V HN 0.578 nan 8.190 nan 0.000 0.429 41 V N 4.421 124.109 119.914 -0.376 0.000 2.417 41 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 41 V C -0.901 174.814 176.094 -0.631 0.000 1.024 41 V CA -0.368 61.646 62.300 -0.477 0.000 0.861 41 V CB 1.422 32.941 31.823 -0.507 0.000 0.985 41 V HN 0.704 nan 8.190 nan 0.000 0.436 42 F N 7.345 127.054 119.950 -0.402 0.000 2.307 42 F HA 0.465 4.992 4.527 -0.000 0.000 0.369 42 F C -1.851 173.809 175.800 -0.234 0.000 1.076 42 F CA -2.159 55.716 58.000 -0.208 0.000 1.149 42 F CB 1.340 40.292 39.000 -0.080 0.000 1.410 42 F HN 0.341 nan 8.300 nan 0.000 0.481 43 P HA 0.235 nan 4.420 nan 0.000 0.284 43 P C -0.349 177.116 177.300 0.276 0.000 1.292 43 P CA -0.336 62.879 63.100 0.191 0.000 0.800 43 P CB 1.619 33.428 31.700 0.182 0.000 1.188 44 V N 0.937 121.042 119.914 0.318 0.000 2.715 44 V HA -0.044 4.075 4.120 -0.000 0.000 0.299 44 V C 2.331 178.511 176.094 0.143 0.000 1.054 44 V CA 0.906 63.292 62.300 0.143 0.000 1.077 44 V CB 0.227 32.028 31.823 -0.037 0.000 0.972 44 V HN 0.815 nan 8.190 nan 0.000 0.484 45 S N 4.246 119.997 115.700 0.085 0.000 2.378 45 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 45 S C 1.712 176.380 174.600 0.114 0.000 1.052 45 S CA 1.918 60.174 58.200 0.094 0.000 1.084 45 S CB -1.036 62.177 63.200 0.023 0.000 0.950 45 S HN 1.183 nan 8.310 nan 0.000 0.440 46 V N -0.766 119.159 119.914 0.018 0.000 3.186 46 V HA -0.018 4.102 4.120 -0.000 0.000 0.270 46 V C 1.810 177.983 176.094 0.132 0.000 1.149 46 V CA 1.847 64.160 62.300 0.021 0.000 1.160 46 V CB -1.635 30.140 31.823 -0.079 0.000 0.758 46 V HN 0.687 nan 8.190 nan 0.000 0.516 47 H N -2.776 116.379 119.070 0.142 0.000 2.622 47 H HA 0.174 4.730 4.556 -0.000 0.000 0.269 47 H C 1.754 177.188 175.328 0.177 0.000 0.977 47 H CA 0.449 56.594 56.048 0.162 0.000 1.179 47 H CB 0.291 30.166 29.762 0.188 0.000 1.458 47 H HN 0.483 nan 8.280 nan 0.000 0.531 48 Y N 2.240 122.658 120.300 0.196 0.000 2.053 48 Y HA -0.345 4.205 4.550 -0.000 0.000 0.277 48 Y C 1.910 177.872 175.900 0.102 0.000 1.159 48 Y CA 2.037 60.207 58.100 0.117 0.000 1.125 48 Y CB -0.214 38.291 38.460 0.074 0.000 0.969 48 Y HN 0.132 nan 8.280 nan 0.000 0.492 49 D N -1.228 119.275 120.400 0.172 0.000 2.106 49 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 49 D C 2.106 178.413 176.300 0.012 0.000 0.997 49 D CA 1.966 56.013 54.000 0.078 0.000 0.834 49 D CB -0.647 40.245 40.800 0.153 0.000 0.956 49 D HN 0.504 nan 8.370 nan 0.000 0.448 50 H N -0.008 119.054 119.070 -0.013 0.000 2.289 50 H HA -0.106 4.450 4.556 -0.000 0.000 0.296 50 H C 1.917 177.195 175.328 -0.083 0.000 1.091 50 H CA 2.534 58.561 56.048 -0.035 0.000 1.274 50 H CB -0.450 29.303 29.762 -0.016 0.000 1.364 50 H HN 0.033 nan 8.280 nan 0.000 0.490 51 T N 0.150 114.651 114.554 -0.088 0.000 2.684 51 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 51 T C 2.074 176.616 174.700 -0.263 0.000 1.036 51 T CA 1.648 63.647 62.100 -0.170 0.000 1.148 51 T CB -0.275 68.531 68.868 -0.103 0.000 0.863 51 T HN 0.195 nan 8.240 nan 0.000 0.436 52 R N 1.559 121.841 120.500 -0.363 0.000 2.105 52 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 52 R C 2.122 178.313 176.300 -0.182 0.000 1.135 52 R CA 1.554 57.454 56.100 -0.334 0.000 0.967 52 R CB -0.278 29.733 30.300 -0.482 0.000 0.861 52 R HN 0.340 nan 8.270 nan 0.000 0.442 53 K N -0.340 119.960 120.400 -0.166 0.000 2.217 53 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 53 K C 1.870 178.389 176.600 -0.134 0.000 1.051 53 K CA 1.196 57.412 56.287 -0.118 0.000 0.952 53 K CB 0.013 32.453 32.500 -0.099 0.000 0.736 53 K HN 0.237 nan 8.250 nan 0.000 0.453 54 L N 0.713 121.817 121.223 -0.198 0.000 2.202 54 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 54 L C 0.918 177.715 176.870 -0.123 0.000 1.083 54 L CA 0.169 54.900 54.840 -0.182 0.000 0.790 54 L CB -0.062 41.838 42.059 -0.266 0.000 0.942 54 L HN 0.080 nan 8.230 nan 0.000 0.452 55 L N 0.867 122.013 121.223 -0.128 0.000 2.331 55 L HA 0.121 4.461 4.340 -0.000 0.000 0.278 55 L C 0.306 177.207 176.870 0.051 0.000 1.106 55 L CA -0.085 54.704 54.840 -0.085 0.000 0.824 55 L CB 0.829 42.803 42.059 -0.141 0.000 1.142 55 L HN 0.198 nan 8.230 nan 0.000 0.443 56 Q N 1.149 121.056 119.800 0.178 0.000 2.454 56 Q HA 0.039 4.379 4.340 -0.000 0.000 0.247 56 Q C 1.227 177.349 176.000 0.203 0.000 1.028 56 Q CA -0.244 55.668 55.803 0.182 0.000 0.910 56 Q CB 0.995 29.854 28.738 0.201 0.000 1.276 56 Q HN 0.668 nan 8.270 nan 0.000 0.489 57 S N 1.446 117.200 115.700 0.090 0.000 2.407 57 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 57 S C 1.508 176.126 174.600 0.030 0.000 1.036 57 S CA 1.965 60.198 58.200 0.055 0.000 1.013 57 S CB -0.237 62.970 63.200 0.012 0.000 0.820 57 S HN 0.621 nan 8.310 nan 0.000 0.476 58 K N 0.497 120.862 120.400 -0.059 0.000 2.211 58 K HA -0.088 4.231 4.320 -0.000 0.000 0.204 58 K C -0.123 176.388 176.600 -0.149 0.000 1.047 58 K CA 0.830 56.946 56.287 -0.285 0.000 0.935 58 K CB -0.408 31.634 32.500 -0.764 0.000 0.728 58 K HN 0.293 nan 8.250 nan 0.000 0.452 59 F N 2.192 122.209 119.950 0.111 0.000 2.394 59 F HA 0.226 4.753 4.527 -0.000 0.000 0.340 59 F C 0.435 176.264 175.800 0.049 0.000 1.105 59 F CA -0.848 57.235 58.000 0.138 0.000 1.124 59 F CB 1.601 40.680 39.000 0.132 0.000 1.145 59 F HN -0.126 nan 8.300 nan 0.000 0.505 60 S N 0.621 116.432 115.700 0.185 0.000 2.654 60 S HA 0.728 5.198 4.470 -0.000 0.000 0.283 60 S C -0.080 174.528 174.600 0.013 0.000 1.180 60 S CA -0.829 57.453 58.200 0.136 0.000 1.021 60 S CB 1.592 64.931 63.200 0.231 0.000 1.018 60 S HN 0.696 nan 8.310 nan 0.000 0.532 61 T N -1.492 113.081 114.554 0.032 0.000 2.901 61 T HA 0.907 5.257 4.350 -0.000 0.000 0.293 61 T C -0.143 174.563 174.700 0.010 0.000 1.084 61 T CA -0.767 61.279 62.100 -0.091 0.000 1.008 61 T CB 1.844 70.651 68.868 -0.101 0.000 1.170 61 T HN 0.883 nan 8.240 nan 0.000 0.509 62 G N 0.134 108.841 108.800 -0.155 0.000 2.600 62 G HA2 0.633 4.593 3.960 -0.000 0.000 0.293 62 G HA3 0.633 4.593 3.960 -0.000 0.000 0.293 62 G C -1.401 173.628 174.900 0.215 0.000 1.408 62 G CA -0.900 44.193 45.100 -0.013 0.000 0.782 62 G HN 1.233 nan 8.290 nan 0.000 0.482 63 I N -2.262 118.515 120.570 0.346 0.000 2.648 63 I HA 0.502 4.672 4.170 -0.000 0.000 0.304 63 I C 0.780 177.110 176.117 0.354 0.000 1.009 63 I CA -0.999 60.485 61.300 0.307 0.000 1.114 63 I CB 2.329 40.373 38.000 0.073 0.000 1.293 63 I HN 0.553 nan 8.210 nan 0.000 0.449 64 Q N 2.220 122.140 119.800 0.201 0.000 2.437 64 Q HA 0.046 4.386 4.340 -0.000 0.000 0.210 64 Q C 0.044 176.027 176.000 -0.029 0.000 0.972 64 Q CA 0.927 56.743 55.803 0.022 0.000 0.903 64 Q CB -0.029 28.707 28.738 -0.003 0.000 0.967 64 Q HN 0.752 nan 8.270 nan 0.000 0.486 65 N N -1.151 117.551 118.700 0.002 0.000 2.745 65 N HA 0.349 5.089 4.740 -0.000 0.000 0.256 65 N C -2.201 173.297 175.510 -0.019 0.000 1.268 65 N CA -0.377 52.658 53.050 -0.025 0.000 0.887 65 N CB 2.145 40.599 38.487 -0.054 0.000 1.575 65 N HN -0.111 nan 8.380 nan 0.000 0.496 66 V N 1.138 121.034 119.914 -0.031 0.000 2.876 66 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 66 V C -0.290 175.770 176.094 -0.055 0.000 1.085 66 V CA -0.353 61.925 62.300 -0.036 0.000 0.945 66 V CB 1.970 33.775 31.823 -0.031 0.000 1.017 66 V HN 0.774 nan 8.190 nan 0.000 0.428 67 S N 3.284 118.954 115.700 -0.051 0.000 2.592 67 S HA 0.272 4.741 4.470 -0.000 0.000 0.271 67 S C 0.991 175.500 174.600 -0.150 0.000 1.326 67 S CA 0.327 58.488 58.200 -0.065 0.000 1.024 67 S CB 0.884 64.082 63.200 -0.002 0.000 0.921 67 S HN 0.923 nan 8.310 nan 0.000 0.527 68 K N 2.105 122.322 120.400 -0.306 0.000 2.400 68 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 68 K C -0.399 175.866 176.600 -0.558 0.000 1.033 68 K CA 0.288 56.304 56.287 -0.451 0.000 1.021 68 K CB -0.063 32.085 32.500 -0.586 0.000 0.808 68 K HN 0.444 nan 8.250 nan 0.000 0.505 69 F N 1.316 121.090 119.950 -0.292 0.000 2.457 69 F HA 0.504 5.031 4.527 -0.000 0.000 0.330 69 F C 1.367 177.004 175.800 -0.271 0.000 1.069 69 F CA -0.729 57.017 58.000 -0.423 0.000 1.009 69 F CB 0.809 39.139 39.000 -1.115 0.000 1.276 69 F HN -0.025 nan 8.300 nan 0.000 0.492 70 G N -0.354 108.467 108.800 0.036 0.000 2.606 70 G HA2 0.219 4.179 3.960 -0.000 0.000 0.262 70 G HA3 0.219 4.179 3.960 -0.000 0.000 0.262 70 G C -0.531 174.439 174.900 0.117 0.000 1.394 70 G CA -0.865 44.268 45.100 0.055 0.000 1.044 70 G HN 0.481 nan 8.290 nan 0.000 0.553 71 N N -0.076 118.692 118.700 0.114 0.000 2.374 71 N HA 0.473 5.213 4.740 -0.000 0.000 0.241 71 N C 0.645 176.284 175.510 0.215 0.000 1.262 71 N CA 1.291 54.422 53.050 0.136 0.000 0.880 71 N CB 0.916 39.450 38.487 0.079 0.000 1.105 71 N HN 1.121 nan 8.380 nan 0.000 0.438 72 G N -1.073 107.841 108.800 0.190 0.000 2.340 72 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.282 72 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.282 72 G C -1.170 173.662 174.900 -0.113 0.000 1.312 72 G CA -0.771 44.383 45.100 0.089 0.000 0.942 72 G HN 0.348 nan 8.290 nan 0.000 0.495 73 S N 0.906 116.310 115.700 -0.494 0.000 4.051 73 S HA 0.381 4.851 4.470 -0.000 0.000 0.215 73 S C -0.959 173.065 174.600 -0.960 0.000 1.289 73 S CA 0.320 58.165 58.200 -0.592 0.000 0.907 73 S CB -0.782 62.120 63.200 -0.497 0.000 1.603 73 S HN 0.421 nan 8.310 nan 0.000 0.453 74 Y N 0.042 120.267 120.300 -0.125 0.000 2.490 74 Y HA 0.213 4.763 4.550 -0.000 0.000 0.346 74 Y C 0.715 176.572 175.900 -0.071 0.000 1.023 74 Y CA -1.116 56.897 58.100 -0.144 0.000 1.142 74 Y CB -0.324 38.035 38.460 -0.168 0.000 1.126 74 Y HN 0.115 nan 8.280 nan 0.000 0.647 75 T N 1.454 116.009 114.554 0.002 0.000 2.849 75 T HA 0.246 4.596 4.350 -0.000 0.000 0.289 75 T C 1.294 176.009 174.700 0.025 0.000 1.010 75 T CA 2.052 64.155 62.100 0.004 0.000 1.161 75 T CB 0.123 68.977 68.868 -0.023 0.000 0.989 75 T HN 1.057 nan 8.240 nan 0.000 0.523 76 G N 2.853 111.664 108.800 0.018 0.000 2.217 76 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 76 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 76 G C 0.031 174.938 174.900 0.012 0.000 0.990 76 G CA -0.285 44.818 45.100 0.005 0.000 0.627 76 G HN 0.619 nan 8.290 nan 0.000 0.522 77 E N -0.267 119.963 120.200 0.051 0.000 2.280 77 E HA 0.676 5.026 4.350 -0.000 0.000 0.264 77 E C -0.129 176.495 176.600 0.040 0.000 1.064 77 E CA -0.567 55.867 56.400 0.056 0.000 0.900 77 E CB 2.076 31.849 29.700 0.121 0.000 1.123 77 E HN 0.286 nan 8.360 nan 0.000 0.418 78 V N 1.554 121.479 119.914 0.019 0.000 2.483 78 V HA 0.253 4.373 4.120 -0.000 0.000 0.297 78 V C 0.015 176.110 176.094 0.001 0.000 1.027 78 V CA -0.748 61.555 62.300 0.004 0.000 0.855 78 V CB 1.703 33.515 31.823 -0.018 0.000 0.995 78 V HN 0.740 nan 8.190 nan 0.000 0.424 79 S N 3.660 119.365 115.700 0.008 0.000 2.646 79 S HA 0.679 5.149 4.470 -0.000 0.000 0.276 79 S C 1.288 175.877 174.600 -0.017 0.000 1.222 79 S CA 0.049 58.248 58.200 -0.001 0.000 1.014 79 S CB 1.901 65.114 63.200 0.021 0.000 0.991 79 S HN 1.096 nan 8.310 nan 0.000 0.533 80 A N 1.110 123.915 122.820 -0.025 0.000 1.940 80 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 80 A C 1.926 179.495 177.584 -0.025 0.000 1.176 80 A CA 1.836 53.855 52.037 -0.030 0.000 0.631 80 A CB -1.124 17.856 19.000 -0.034 0.000 0.814 80 A HN 0.914 nan 8.150 nan 0.000 0.446 81 E N 0.064 120.256 120.200 -0.013 0.000 2.051 81 E HA -0.128 4.221 4.350 -0.000 0.000 0.192 81 E C 1.808 178.402 176.600 -0.011 0.000 0.991 81 E CA 1.360 57.756 56.400 -0.007 0.000 0.799 81 E CB -0.340 29.363 29.700 0.006 0.000 0.748 81 E HN 0.695 nan 8.360 nan 0.000 0.449 82 I N 0.661 121.225 120.570 -0.010 0.000 2.286 82 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 82 I C 2.319 178.413 176.117 -0.037 0.000 1.115 82 I CA 0.945 62.236 61.300 -0.015 0.000 1.392 82 I CB -0.341 37.653 38.000 -0.009 0.000 1.065 82 I HN 0.121 nan 8.210 nan 0.000 0.418 83 A N 0.951 123.741 122.820 -0.051 0.000 1.877 83 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 83 A C 2.403 179.946 177.584 -0.069 0.000 1.186 83 A CA 2.042 54.028 52.037 -0.085 0.000 0.620 83 A CB -0.579 18.375 19.000 -0.077 0.000 0.822 83 A HN 0.366 nan 8.150 nan 0.000 0.443 84 K N -0.254 120.119 120.400 -0.044 0.000 2.032 84 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 84 K C 1.896 178.483 176.600 -0.022 0.000 1.048 84 K CA 1.920 58.188 56.287 -0.032 0.000 0.927 84 K CB -0.375 32.110 32.500 -0.024 0.000 0.712 84 K HN 0.560 nan 8.250 nan 0.000 0.441 85 D N 0.608 120.998 120.400 -0.017 0.000 2.190 85 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 85 D C 1.690 177.990 176.300 -0.001 0.000 0.992 85 D CA 1.002 54.999 54.000 -0.006 0.000 0.854 85 D CB 0.091 40.890 40.800 -0.003 0.000 0.936 85 D HN 0.328 nan 8.370 nan 0.000 0.462 86 L N 0.219 121.433 121.223 -0.014 0.000 2.591 86 L HA 0.056 4.396 4.340 -0.000 0.000 0.228 86 L C 0.513 177.397 176.870 0.023 0.000 1.133 86 L CA -0.005 54.836 54.840 0.002 0.000 0.880 86 L CB -0.089 41.947 42.059 -0.039 0.000 1.033 86 L HN 0.019 nan 8.230 nan 0.000 0.450 87 N N 0.427 119.130 118.700 0.005 0.000 2.741 87 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 87 N C 0.040 175.569 175.510 0.032 0.000 1.115 87 N CA 0.650 53.713 53.050 0.022 0.000 0.724 87 N CB -1.169 37.347 38.487 0.048 0.000 1.090 87 N HN 0.285 nan 8.380 nan 0.000 0.558 88 I N 1.170 121.716 120.570 -0.040 0.000 2.618 88 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 88 I C 1.786 177.892 176.117 -0.019 0.000 1.146 88 I CA 0.512 61.768 61.300 -0.074 0.000 1.425 88 I CB 0.822 38.645 38.000 -0.296 0.000 1.383 88 I HN 0.175 nan 8.210 nan 0.000 0.562 89 E N 5.282 125.503 120.200 0.035 0.000 2.075 89 E HA -0.025 4.324 4.350 -0.000 0.000 0.190 89 E C -0.411 176.075 176.600 -0.191 0.000 0.969 89 E CA 0.742 57.088 56.400 -0.090 0.000 0.815 89 E CB 0.358 30.013 29.700 -0.075 0.000 0.776 89 E HN 0.535 nan 8.360 nan 0.000 0.457 90 Y N -0.575 119.779 120.300 0.089 0.000 2.587 90 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 90 Y C -0.321 175.766 175.900 0.311 0.000 1.065 90 Y CA -1.149 57.077 58.100 0.209 0.000 1.126 90 Y CB 2.012 40.668 38.460 0.326 0.000 1.279 90 Y HN -0.146 nan 8.280 nan 0.000 0.489 91 V N -0.627 119.608 119.914 0.535 0.000 3.012 91 V HA 0.616 4.735 4.120 -0.000 0.000 0.307 91 V C -1.071 175.134 176.094 0.185 0.000 1.166 91 V CA -1.221 61.296 62.300 0.362 0.000 0.974 91 V CB 1.852 33.760 31.823 0.141 0.000 1.040 91 V HN 0.665 nan 8.190 nan 0.000 0.428 92 I N 3.515 124.065 120.570 -0.033 0.000 2.385 92 I HA 0.585 4.755 4.170 -0.000 0.000 0.294 92 I C -0.844 175.228 176.117 -0.076 0.000 0.988 92 I CA -0.405 60.788 61.300 -0.178 0.000 1.265 92 I CB 1.695 39.472 38.000 -0.371 0.000 1.388 92 I HN 0.519 nan 8.210 nan 0.000 0.480 93 I N 4.119 124.646 120.570 -0.071 0.000 2.498 93 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 93 I C 0.679 176.768 176.117 -0.046 0.000 1.032 93 I CA -0.110 61.149 61.300 -0.068 0.000 1.073 93 I CB 1.947 39.875 38.000 -0.121 0.000 1.251 93 I HN 0.779 nan 8.210 nan 0.000 0.426 94 G N 3.228 112.026 108.800 -0.003 0.000 2.147 94 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 94 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 94 G C 0.368 175.313 174.900 0.076 0.000 1.005 94 G CA -0.101 45.023 45.100 0.039 0.000 0.713 94 G HN 0.821 nan 8.290 nan 0.000 0.515 95 H N 0.045 119.117 119.070 0.002 0.000 3.034 95 H HA 0.127 4.683 4.556 -0.000 0.000 0.324 95 H C 1.760 177.130 175.328 0.071 0.000 1.015 95 H CA 0.667 56.733 56.048 0.030 0.000 1.429 95 H CB 0.075 29.835 29.762 -0.003 0.000 1.429 95 H HN 0.486 nan 8.280 nan 0.000 0.585 96 F N 4.476 124.258 119.950 -0.279 0.000 2.192 96 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 96 F C 1.715 177.543 175.800 0.047 0.000 1.079 96 F CA 1.668 59.599 58.000 -0.115 0.000 1.303 96 F CB -0.282 38.589 39.000 -0.214 0.000 1.024 96 F HN 0.588 nan 8.300 nan 0.000 0.494 97 E N 0.220 120.132 120.200 -0.480 0.000 2.204 97 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 97 E C 2.227 178.790 176.600 -0.063 0.000 0.990 97 E CA 1.041 57.163 56.400 -0.464 0.000 0.821 97 E CB -0.131 29.519 29.700 -0.083 0.000 0.750 97 E HN 0.519 nan 8.360 nan 0.000 0.477 98 R N 0.132 120.693 120.500 0.102 0.000 2.127 98 R HA 0.077 4.417 4.340 -0.000 0.000 0.217 98 R C 2.175 178.533 176.300 0.098 0.000 1.074 98 R CA 0.432 56.689 56.100 0.262 0.000 0.991 98 R CB 0.005 30.440 30.300 0.224 0.000 0.895 98 R HN 0.050 nan 8.270 nan 0.000 0.450 99 R N 0.718 121.223 120.500 0.007 0.000 2.115 99 R HA -0.068 4.271 4.340 -0.000 0.000 0.226 99 R C 2.213 178.437 176.300 -0.126 0.000 1.100 99 R CA 1.106 57.202 56.100 -0.006 0.000 0.980 99 R CB -0.015 30.313 30.300 0.048 0.000 0.875 99 R HN 0.091 nan 8.270 nan 0.000 0.445 100 K N -0.076 120.146 120.400 -0.295 0.000 2.029 100 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 100 K C 1.418 177.604 176.600 -0.690 0.000 1.042 100 K CA 1.177 57.171 56.287 -0.488 0.000 0.949 100 K CB 0.038 32.093 32.500 -0.743 0.000 0.740 100 K HN 0.073 nan 8.250 nan 0.000 0.442 101 Y N -0.946 118.960 120.300 -0.657 0.000 2.475 101 Y HA 0.041 4.591 4.550 -0.000 0.000 0.289 101 Y C 1.022 176.116 175.900 -1.343 0.000 1.121 101 Y CA 0.508 58.001 58.100 -1.011 0.000 1.257 101 Y CB 0.321 38.024 38.460 -1.262 0.000 1.026 101 Y HN 0.026 nan 8.280 nan 0.000 0.555 102 F N -1.885 117.893 119.950 -0.287 0.000 2.683 102 F HA 0.259 4.786 4.527 -0.000 0.000 0.306 102 F C -0.025 175.664 175.800 -0.185 0.000 1.102 102 F CA -1.065 56.796 58.000 -0.231 0.000 1.244 102 F CB -1.136 37.831 39.000 -0.055 0.000 1.029 102 F HN 0.058 nan 8.300 nan 0.000 0.545 103 H N -0.481 118.639 119.070 0.083 0.000 2.655 103 H HA -0.236 4.320 4.556 -0.000 0.000 0.313 103 H C 0.357 175.735 175.328 0.084 0.000 1.141 103 H CA 0.487 56.572 56.048 0.061 0.000 1.138 103 H CB -1.744 28.050 29.762 0.054 0.000 1.446 103 H HN 0.441 nan 8.280 nan 0.000 0.415 104 E N 1.619 121.901 120.200 0.137 0.000 2.324 104 E HA 0.176 4.526 4.350 -0.000 0.000 0.271 104 E C 0.801 177.457 176.600 0.093 0.000 1.028 104 E CA 0.287 56.753 56.400 0.110 0.000 0.890 104 E CB 0.683 30.440 29.700 0.095 0.000 1.004 104 E HN 0.466 nan 8.360 nan 0.000 0.431 105 T N 0.423 115.024 114.554 0.078 0.000 2.936 105 T HA 0.176 4.526 4.350 -0.000 0.000 0.282 105 T C 0.758 175.496 174.700 0.063 0.000 1.003 105 T CA -0.884 61.259 62.100 0.071 0.000 1.005 105 T CB 1.147 70.053 68.868 0.063 0.000 1.097 105 T HN 0.287 nan 8.240 nan 0.000 0.532 106 D N -0.045 120.399 120.400 0.072 0.000 2.265 106 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 106 D C 1.700 178.040 176.300 0.067 0.000 0.977 106 D CA 1.077 55.130 54.000 0.087 0.000 0.871 106 D CB 0.059 40.911 40.800 0.087 0.000 0.925 106 D HN 0.700 nan 8.370 nan 0.000 0.485 107 E N 1.344 121.568 120.200 0.040 0.000 2.072 107 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 107 E C 1.446 178.040 176.600 -0.010 0.000 0.982 107 E CA 1.036 57.447 56.400 0.017 0.000 0.803 107 E CB -0.082 29.624 29.700 0.010 0.000 0.755 107 E HN 0.112 nan 8.360 nan 0.000 0.453 108 D N -0.188 120.204 120.400 -0.015 0.000 2.123 108 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 108 D C 2.039 178.305 176.300 -0.056 0.000 0.992 108 D CA 1.370 55.337 54.000 -0.055 0.000 0.833 108 D CB -0.180 40.602 40.800 -0.031 0.000 0.954 108 D HN 0.123 nan 8.370 nan 0.000 0.455 109 V N 1.349 121.252 119.914 -0.018 0.000 2.287 109 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 109 V C 2.641 178.703 176.094 -0.053 0.000 1.053 109 V CA 1.888 64.163 62.300 -0.041 0.000 1.027 109 V CB -0.540 31.285 31.823 0.002 0.000 0.646 109 V HN 0.157 nan 8.190 nan 0.000 0.447 110 R N 0.149 120.660 120.500 0.019 0.000 2.080 110 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 110 R C 2.306 178.592 176.300 -0.023 0.000 1.137 110 R CA 2.283 58.409 56.100 0.043 0.000 0.943 110 R CB -0.323 30.017 30.300 0.067 0.000 0.846 110 R HN 0.619 nan 8.270 nan 0.000 0.431 111 E N 0.176 120.343 120.200 -0.056 0.000 2.077 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 111 E C 2.110 178.639 176.600 -0.118 0.000 0.989 111 E CA 1.550 57.891 56.400 -0.098 0.000 0.800 111 E CB 0.075 29.684 29.700 -0.152 0.000 0.746 111 E HN 0.369 nan 8.360 nan 0.000 0.452 112 K N 0.425 120.750 120.400 -0.125 0.000 2.026 112 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 112 K C 2.254 178.793 176.600 -0.101 0.000 1.048 112 K CA 0.902 57.116 56.287 -0.122 0.000 0.929 112 K CB -0.255 32.178 32.500 -0.113 0.000 0.713 112 K HN 0.054 nan 8.250 nan 0.000 0.439 113 L N 1.911 123.070 121.223 -0.106 0.000 2.042 113 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 113 L C 2.494 179.322 176.870 -0.071 0.000 1.076 113 L CA 1.754 56.531 54.840 -0.106 0.000 0.749 113 L CB -0.572 41.403 42.059 -0.140 0.000 0.893 113 L HN 0.204 nan 8.230 nan 0.000 0.432 114 Q N -0.870 118.896 119.800 -0.057 0.000 2.050 114 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 114 Q C 2.179 178.149 176.000 -0.050 0.000 0.980 114 Q CA 1.973 57.749 55.803 -0.045 0.000 0.840 114 Q CB -0.269 28.447 28.738 -0.038 0.000 0.898 114 Q HN 0.645 nan 8.270 nan 0.000 0.424 115 A N -0.010 122.772 122.820 -0.063 0.000 1.908 115 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 115 A C 2.259 179.813 177.584 -0.050 0.000 1.181 115 A CA 1.913 53.915 52.037 -0.059 0.000 0.627 115 A CB -0.772 18.180 19.000 -0.079 0.000 0.818 115 A HN 0.448 nan 8.150 nan 0.000 0.445 116 S N -0.052 115.616 115.700 -0.055 0.000 2.348 116 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 116 S C 1.858 176.431 174.600 -0.045 0.000 1.033 116 S CA 1.556 59.729 58.200 -0.046 0.000 1.010 116 S CB -0.524 62.648 63.200 -0.047 0.000 0.891 116 S HN 0.514 nan 8.310 nan 0.000 0.442 117 L N 1.374 122.568 121.223 -0.049 0.000 2.046 117 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 117 L C 2.555 179.402 176.870 -0.038 0.000 1.077 117 L CA 1.316 56.128 54.840 -0.048 0.000 0.747 117 L CB -0.507 41.521 42.059 -0.052 0.000 0.896 117 L HN 0.301 nan 8.230 nan 0.000 0.432 118 K N 0.355 120.735 120.400 -0.033 0.000 2.211 118 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 118 K C 1.176 177.762 176.600 -0.023 0.000 1.047 118 K CA 1.226 57.498 56.287 -0.025 0.000 0.935 118 K CB 0.048 32.535 32.500 -0.022 0.000 0.728 118 K HN 0.400 nan 8.250 nan 0.000 0.452 119 N N 1.152 119.835 118.700 -0.028 0.000 2.251 119 N HA 0.016 4.756 4.740 -0.000 0.000 0.217 119 N C -0.859 174.632 175.510 -0.032 0.000 1.124 119 N CA 0.062 53.097 53.050 -0.026 0.000 0.843 119 N CB 0.422 38.894 38.487 -0.026 0.000 1.024 119 N HN 0.170 nan 8.380 nan 0.000 0.501 120 N N 0.628 119.307 118.700 -0.035 0.000 2.740 120 N HA -0.154 4.585 4.740 -0.000 0.000 0.248 120 N C -1.275 174.199 175.510 -0.061 0.000 1.062 120 N CA 0.578 53.602 53.050 -0.043 0.000 0.704 120 N CB -1.220 37.246 38.487 -0.035 0.000 0.968 120 N HN 0.341 nan 8.380 nan 0.000 0.547 121 L N -0.307 120.879 121.223 -0.061 0.000 2.331 121 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 121 L C 0.658 177.476 176.870 -0.085 0.000 1.022 121 L CA -0.860 53.935 54.840 -0.074 0.000 0.812 121 L CB 1.519 43.553 42.059 -0.042 0.000 1.257 121 L HN 0.001 nan 8.230 nan 0.000 0.435 122 K N 1.701 122.015 120.400 -0.143 0.000 2.143 122 K HA 0.713 5.033 4.320 -0.000 0.000 0.272 122 K C -0.664 175.981 176.600 0.075 0.000 1.001 122 K CA -0.528 55.696 56.287 -0.105 0.000 0.915 122 K CB 1.891 34.175 32.500 -0.361 0.000 1.047 122 K HN 0.640 nan 8.250 nan 0.000 0.458 123 A N 2.046 124.918 122.820 0.085 0.000 2.355 123 A HA 0.469 4.789 4.320 -0.000 0.000 0.317 123 A C -0.741 176.892 177.584 0.082 0.000 1.094 123 A CA -0.744 51.346 52.037 0.087 0.000 0.764 123 A CB 1.230 20.217 19.000 -0.022 0.000 1.230 123 A HN 0.425 nan 8.150 nan 0.000 0.448 124 V N 3.649 123.616 119.914 0.088 0.000 2.277 124 V HA 0.262 4.382 4.120 -0.000 0.000 0.269 124 V C -0.213 175.848 176.094 -0.055 0.000 1.036 124 V CA -0.365 61.943 62.300 0.015 0.000 0.821 124 V CB 0.845 32.689 31.823 0.034 0.000 1.052 124 V HN 0.613 nan 8.190 nan 0.000 0.462 125 V N 4.197 124.068 119.914 -0.072 0.000 2.432 125 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 125 V C 0.256 176.348 176.094 -0.003 0.000 1.043 125 V CA -0.357 61.871 62.300 -0.119 0.000 0.925 125 V CB 1.264 32.874 31.823 -0.356 0.000 0.985 125 V HN 0.890 nan 8.190 nan 0.000 0.466 126 C N 5.997 125.289 119.300 -0.013 0.000 2.391 126 C HA 0.951 5.411 4.460 -0.000 0.000 0.339 126 C C -0.277 174.781 174.990 0.112 0.000 1.205 126 C CA -0.750 58.221 59.018 -0.079 0.000 1.937 126 C CB 0.298 27.959 27.740 -0.131 0.000 2.341 126 C HN 0.894 nan 8.230 nan 0.000 0.516 127 F N -0.238 119.738 119.950 0.043 0.000 2.719 127 F HA 0.882 5.409 4.527 -0.000 0.000 0.309 127 F C -0.275 175.577 175.800 0.087 0.000 1.138 127 F CA -0.455 57.603 58.000 0.097 0.000 0.943 127 F CB 1.083 40.197 39.000 0.191 0.000 1.304 127 F HN 0.978 nan 8.300 nan 0.000 0.445 128 G N 0.512 109.473 108.800 0.269 0.000 2.355 128 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 128 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 128 G C -2.381 172.637 174.900 0.196 0.000 1.507 128 G CA -0.787 44.418 45.100 0.174 0.000 0.823 128 G HN 1.000 nan 8.290 nan 0.000 0.569 129 E N -0.015 120.338 120.200 0.256 0.000 2.250 129 E HA 0.656 5.006 4.350 -0.000 0.000 0.269 129 E C 0.515 177.212 176.600 0.162 0.000 1.018 129 E CA -0.119 56.406 56.400 0.208 0.000 0.873 129 E CB 1.664 31.503 29.700 0.231 0.000 1.134 129 E HN 0.764 nan 8.360 nan 0.000 0.403 130 S N 1.765 117.538 115.700 0.122 0.000 2.661 130 S HA 0.092 4.562 4.470 -0.000 0.000 0.265 130 S C 1.156 175.843 174.600 0.144 0.000 1.225 130 S CA -0.525 57.735 58.200 0.099 0.000 0.986 130 S CB 0.633 63.876 63.200 0.073 0.000 1.008 130 S HN 0.576 nan 8.310 nan 0.000 0.565 131 L N 0.617 121.919 121.223 0.132 0.000 2.072 131 L HA 0.082 4.421 4.340 -0.000 0.000 0.205 131 L C 2.546 179.452 176.870 0.060 0.000 1.079 131 L CA 2.067 56.991 54.840 0.140 0.000 0.752 131 L CB -1.178 40.953 42.059 0.121 0.000 0.906 131 L HN 0.996 nan 8.230 nan 0.000 0.436 132 E N -0.873 119.358 120.200 0.051 0.000 2.077 132 E HA -0.273 4.076 4.350 -0.000 0.000 0.193 132 E C 2.048 178.661 176.600 0.022 0.000 0.989 132 E CA 1.471 57.890 56.400 0.031 0.000 0.800 132 E CB -0.096 29.623 29.700 0.031 0.000 0.746 132 E HN 0.694 nan 8.360 nan 0.000 0.452 133 Q N -0.153 119.667 119.800 0.034 0.000 2.224 133 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 133 Q C 2.235 178.237 176.000 0.005 0.000 0.970 133 Q CA 0.944 56.764 55.803 0.029 0.000 0.865 133 Q CB -0.090 28.680 28.738 0.053 0.000 0.922 133 Q HN 0.147 nan 8.270 nan 0.000 0.445 134 R N 1.223 121.712 120.500 -0.018 0.000 2.073 134 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 134 R C 1.654 177.895 176.300 -0.098 0.000 1.120 134 R CA 1.242 57.279 56.100 -0.105 0.000 0.967 134 R CB 0.172 30.302 30.300 -0.284 0.000 0.862 134 R HN 0.268 nan 8.270 nan 0.000 0.436 135 E N 0.141 120.302 120.200 -0.064 0.000 2.204 135 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 135 E C 1.545 178.126 176.600 -0.032 0.000 0.989 135 E CA 0.906 57.278 56.400 -0.047 0.000 0.824 135 E CB 0.085 29.770 29.700 -0.024 0.000 0.756 135 E HN 0.503 nan 8.360 nan 0.000 0.477 136 Q N 0.520 120.307 119.800 -0.021 0.000 2.365 136 Q HA 0.041 4.380 4.340 -0.000 0.000 0.203 136 Q C -0.381 175.609 176.000 -0.017 0.000 0.929 136 Q CA -0.183 55.612 55.803 -0.013 0.000 0.948 136 Q CB 0.208 28.944 28.738 -0.003 0.000 1.043 136 Q HN 0.218 nan 8.270 nan 0.000 0.505 137 N N 0.918 119.600 118.700 -0.029 0.000 2.735 137 N HA -0.197 4.542 4.740 -0.000 0.000 0.248 137 N C -0.284 175.216 175.510 -0.016 0.000 1.083 137 N CA 0.984 54.016 53.050 -0.030 0.000 0.703 137 N CB -0.919 37.553 38.487 -0.026 0.000 1.005 137 N HN 0.428 nan 8.380 nan 0.000 0.550 138 K N -0.550 119.845 120.400 -0.007 0.000 2.358 138 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 138 K C 1.458 178.070 176.600 0.020 0.000 1.025 138 K CA 0.123 56.413 56.287 0.007 0.000 1.104 138 K CB 0.383 32.891 32.500 0.014 0.000 0.855 138 K HN 0.127 nan 8.250 nan 0.000 0.531 139 T N 2.063 116.628 114.554 0.019 0.000 2.592 139 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 139 T C 1.700 176.429 174.700 0.048 0.000 1.060 139 T CA 1.652 63.782 62.100 0.051 0.000 1.167 139 T CB -0.160 68.729 68.868 0.035 0.000 0.863 139 T HN 0.072 nan 8.240 nan 0.000 0.431 140 I N 0.847 121.425 120.570 0.014 0.000 2.226 140 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 140 I C 2.512 178.629 176.117 -0.001 0.000 1.100 140 I CA 1.222 62.521 61.300 -0.002 0.000 1.374 140 I CB -0.567 37.424 38.000 -0.015 0.000 1.057 140 I HN 0.346 nan 8.210 nan 0.000 0.413 141 E N 0.423 120.624 120.200 0.002 0.000 2.058 141 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 141 E C 2.342 178.946 176.600 0.007 0.000 0.997 141 E CA 1.803 58.202 56.400 -0.001 0.000 0.801 141 E CB 0.037 29.738 29.700 0.002 0.000 0.746 141 E HN 0.271 nan 8.360 nan 0.000 0.450 142 V N 1.414 121.348 119.914 0.033 0.000 2.261 142 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 142 V C 2.450 178.578 176.094 0.057 0.000 1.047 142 V CA 1.845 64.178 62.300 0.055 0.000 1.015 142 V CB -0.442 31.436 31.823 0.092 0.000 0.642 142 V HN 0.349 nan 8.190 nan 0.000 0.446 143 I N -0.000 120.617 120.570 0.078 0.000 2.163 143 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 143 I C 2.566 178.626 176.117 -0.094 0.000 1.085 143 I CA 2.054 63.391 61.300 0.063 0.000 1.347 143 I CB -0.757 37.301 38.000 0.096 0.000 1.044 143 I HN 0.352 nan 8.210 nan 0.000 0.408 144 T N 0.440 114.945 114.554 -0.081 0.000 2.684 144 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 144 T C 1.935 176.550 174.700 -0.142 0.000 1.036 144 T CA 1.602 63.628 62.100 -0.122 0.000 1.148 144 T CB -0.230 68.591 68.868 -0.079 0.000 0.863 144 T HN 0.306 nan 8.240 nan 0.000 0.436 145 K N 0.758 121.106 120.400 -0.086 0.000 2.009 145 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 145 K C 2.526 179.066 176.600 -0.101 0.000 1.049 145 K CA 1.527 57.770 56.287 -0.074 0.000 0.929 145 K CB -0.133 32.353 32.500 -0.025 0.000 0.714 145 K HN 0.411 nan 8.250 nan 0.000 0.440 146 Q N -0.029 119.724 119.800 -0.078 0.000 2.096 146 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 146 Q C 2.156 178.005 176.000 -0.251 0.000 0.982 146 Q CA 1.746 57.517 55.803 -0.053 0.000 0.850 146 Q CB -0.051 28.727 28.738 0.067 0.000 0.901 146 Q HN 0.166 nan 8.270 nan 0.000 0.422 147 V N 1.181 120.784 119.914 -0.517 0.000 2.307 147 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 147 V C 1.834 177.417 176.094 -0.852 0.000 1.045 147 V CA 1.633 63.386 62.300 -0.912 0.000 1.024 147 V CB -0.382 30.988 31.823 -0.755 0.000 0.651 147 V HN 0.258 nan 8.190 nan 0.000 0.449 148 K N 0.094 120.218 120.400 -0.460 0.000 2.585 148 K HA -0.008 4.312 4.320 -0.000 0.000 0.194 148 K C 1.783 178.223 176.600 -0.267 0.000 1.037 148 K CA 0.767 56.861 56.287 -0.321 0.000 0.964 148 K CB -0.188 32.197 32.500 -0.191 0.000 0.787 148 K HN 0.514 nan 8.250 nan 0.000 0.488 149 A N 0.152 122.793 122.820 -0.299 0.000 2.132 149 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 149 A C 1.308 178.892 177.584 0.000 0.000 1.154 149 A CA 0.402 52.384 52.037 -0.092 0.000 0.753 149 A CB -0.088 18.934 19.000 0.036 0.000 0.826 149 A HN 0.458 nan 8.150 nan 0.000 0.469 150 F N -5.249 114.662 119.950 -0.064 0.000 2.995 150 F HA 0.278 4.805 4.527 -0.000 0.000 0.382 150 F C 1.044 176.808 175.800 -0.060 0.000 1.019 150 F CA 0.125 58.092 58.000 -0.056 0.000 1.078 150 F CB -0.142 38.829 39.000 -0.049 0.000 1.192 150 F HN -0.130 nan 8.300 nan 0.000 0.553 151 V N 3.367 122.945 119.914 -0.560 0.000 2.439 151 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 151 V C 2.248 178.311 176.094 -0.052 0.000 1.074 151 V CA 3.036 65.176 62.300 -0.267 0.000 1.076 151 V CB -0.557 31.062 31.823 -0.340 0.000 0.664 151 V HN 0.651 nan 8.190 nan 0.000 0.461 152 D N -0.726 119.643 120.400 -0.051 0.000 2.264 152 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 152 D C 1.889 178.195 176.300 0.011 0.000 0.966 152 D CA 1.127 55.125 54.000 -0.003 0.000 0.864 152 D CB -0.389 40.403 40.800 -0.013 0.000 0.933 152 D HN 0.526 nan 8.370 nan 0.000 0.499 153 L N 0.399 121.633 121.223 0.019 0.000 2.552 153 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 153 L C 1.095 177.939 176.870 -0.044 0.000 1.146 153 L CA 0.038 54.883 54.840 0.008 0.000 0.858 153 L CB -0.161 41.919 42.059 0.034 0.000 0.969 153 L HN -0.082 nan 8.230 nan 0.000 0.451 154 I N 1.540 122.052 120.570 -0.097 0.000 2.436 154 I HA -0.053 4.116 4.170 -0.000 0.000 0.289 154 I C 0.853 176.748 176.117 -0.370 0.000 1.083 154 I CA -0.147 60.954 61.300 -0.332 0.000 1.372 154 I CB 0.709 38.340 38.000 -0.615 0.000 1.408 154 I HN 0.170 nan 8.210 nan 0.000 0.516 155 D N 4.718 124.954 120.400 -0.272 0.000 2.490 155 D HA -0.058 4.582 4.640 -0.000 0.000 0.244 155 D C 0.598 176.869 176.300 -0.047 0.000 0.979 155 D CA 0.376 54.321 54.000 -0.091 0.000 0.924 155 D CB -0.001 40.778 40.800 -0.036 0.000 1.075 155 D HN 0.346 nan 8.370 nan 0.000 0.488 156 N N 0.082 118.709 118.700 -0.122 0.000 2.511 156 N HA 0.090 4.830 4.740 -0.000 0.000 0.249 156 N C -0.836 174.628 175.510 -0.076 0.000 0.971 156 N CA -0.479 52.572 53.050 0.002 0.000 0.938 156 N CB 0.627 39.117 38.487 0.004 0.000 1.131 156 N HN -0.119 nan 8.380 nan 0.000 0.505 157 F N 1.360 121.326 119.950 0.026 0.000 2.754 157 F HA 0.121 4.647 4.527 -0.000 0.000 0.303 157 F C 1.161 176.980 175.800 0.031 0.000 1.196 157 F CA 0.007 58.025 58.000 0.031 0.000 1.416 157 F CB 0.281 39.298 39.000 0.028 0.000 1.092 157 F HN 0.396 nan 8.300 nan 0.000 0.541 158 D N -1.167 119.315 120.400 0.137 0.000 2.423 158 D HA 0.031 4.670 4.640 -0.000 0.000 0.208 158 D C 1.103 177.447 176.300 0.074 0.000 1.068 158 D CA 0.548 54.614 54.000 0.109 0.000 0.860 158 D CB -0.158 40.702 40.800 0.100 0.000 0.992 158 D HN 0.308 nan 8.370 nan 0.000 0.504 159 N N -0.283 118.433 118.700 0.027 0.000 2.270 159 N HA 0.104 4.844 4.740 -0.000 0.000 0.198 159 N C -0.661 174.840 175.510 -0.014 0.000 1.117 159 N CA 0.012 53.063 53.050 0.001 0.000 0.845 159 N CB 1.682 40.150 38.487 -0.033 0.000 0.980 159 N HN -0.153 nan 8.380 nan 0.000 0.486 160 V N 1.881 121.776 119.914 -0.031 0.000 2.525 160 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 160 V C -0.909 175.167 176.094 -0.030 0.000 1.034 160 V CA -0.752 61.525 62.300 -0.039 0.000 0.863 160 V CB 1.727 33.502 31.823 -0.080 0.000 0.999 160 V HN -0.015 nan 8.190 nan 0.000 0.423 161 I N 5.687 126.213 120.570 -0.073 0.000 2.362 161 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 161 I C -0.092 176.006 176.117 -0.031 0.000 0.994 161 I CA -0.112 61.098 61.300 -0.150 0.000 1.158 161 I CB 1.534 39.218 38.000 -0.527 0.000 1.315 161 I HN 0.367 nan 8.210 nan 0.000 0.451 162 L N 6.305 127.572 121.223 0.072 0.000 2.350 162 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 162 L C -0.528 176.365 176.870 0.038 0.000 1.099 162 L CA -0.823 54.137 54.840 0.200 0.000 0.808 162 L CB 1.260 43.570 42.059 0.419 0.000 1.149 162 L HN 0.243 nan 8.230 nan 0.000 0.442 163 V N 2.555 122.387 119.914 -0.136 0.000 2.577 163 V HA 0.224 4.344 4.120 -0.000 0.000 0.303 163 V C -1.022 174.686 176.094 -0.643 0.000 1.042 163 V CA -0.680 61.467 62.300 -0.256 0.000 0.872 163 V CB 1.841 33.562 31.823 -0.170 0.000 0.998 163 V HN 0.458 nan 8.190 nan 0.000 0.423 164 Y N 3.843 123.793 120.300 -0.584 0.000 2.367 164 Y HA 0.464 5.014 4.550 -0.000 0.000 0.342 164 Y C 0.377 176.036 175.900 -0.402 0.000 0.979 164 Y CA -0.777 56.962 58.100 -0.602 0.000 1.161 164 Y CB 1.083 39.361 38.460 -0.303 0.000 1.155 164 Y HN 0.699 nan 8.280 nan 0.000 0.503 165 E N 9.065 128.744 120.200 -0.870 0.000 2.167 165 E HA 0.199 4.549 4.350 -0.000 0.000 0.247 165 E C -2.519 173.491 176.600 -0.983 0.000 0.961 165 E CA -2.235 53.654 56.400 -0.852 0.000 0.797 165 E CB 0.534 29.866 29.700 -0.613 0.000 1.182 165 E HN 0.481 nan 8.360 nan 0.000 0.437 166 P HA -0.048 nan 4.420 nan 0.000 0.263 166 P C 0.743 177.543 177.300 -0.832 0.000 1.345 166 P CA 0.252 62.825 63.100 -0.878 0.000 1.119 166 P CB 0.259 31.494 31.700 -0.775 0.000 1.363 167 L N 3.179 124.060 121.223 -0.569 0.000 2.043 167 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 167 L C 2.592 179.208 176.870 -0.424 0.000 1.075 167 L CA 1.664 56.138 54.840 -0.610 0.000 0.752 167 L CB -1.445 40.363 42.059 -0.418 0.000 0.891 167 L HN 0.213 nan 8.230 nan 0.000 0.432 168 F N 1.091 120.932 119.950 -0.180 0.000 2.063 168 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 168 F C 2.484 178.233 175.800 -0.085 0.000 1.109 168 F CA 1.169 59.113 58.000 -0.093 0.000 1.212 168 F CB -1.294 37.687 39.000 -0.032 0.000 0.973 168 F HN -0.052 nan 8.300 nan 0.000 0.480 169 A N 0.911 123.076 122.820 -1.092 0.000 2.015 169 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 169 A C 1.331 178.713 177.584 -0.338 0.000 1.163 169 A CA 0.716 52.396 52.037 -0.595 0.000 0.646 169 A CB -1.171 17.365 19.000 -0.774 0.000 0.806 169 A HN 0.470 nan 8.150 nan 0.000 0.448 170 I N 0.662 120.986 120.570 -0.411 0.000 2.329 170 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 170 I C 1.145 177.166 176.117 -0.159 0.000 1.109 170 I CA 0.607 61.736 61.300 -0.285 0.000 1.297 170 I CB -0.028 37.727 38.000 -0.409 0.000 1.433 170 I HN 0.376 nan 8.210 nan 0.000 0.509 171 G N 4.266 113.023 108.800 -0.072 0.000 2.341 171 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.278 171 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.278 171 G C 0.376 175.276 174.900 0.000 0.000 1.111 171 G CA 0.359 45.452 45.100 -0.013 0.000 0.982 171 G HN 0.816 nan 8.290 nan 0.000 0.502 172 T N -4.615 109.940 114.554 0.002 0.000 3.207 172 T HA 0.490 4.840 4.350 -0.000 0.000 0.277 172 T C 2.100 176.820 174.700 0.033 0.000 0.865 172 T CA 1.597 63.713 62.100 0.026 0.000 0.857 172 T CB 0.408 69.304 68.868 0.047 0.000 1.240 172 T HN 2.190 nan 8.240 nan 0.000 0.618 173 G N 1.917 110.732 108.800 0.025 0.000 2.131 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.223 173 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.223 173 G C -0.153 174.774 174.900 0.045 0.000 0.990 173 G CA 0.026 45.143 45.100 0.029 0.000 0.671 173 G HN 0.649 nan 8.290 nan 0.000 0.521 174 K N 0.222 120.658 120.400 0.060 0.000 2.139 174 K HA 0.789 5.109 4.320 -0.000 0.000 0.243 174 K C -0.279 176.371 176.600 0.084 0.000 0.983 174 K CA -0.256 56.097 56.287 0.110 0.000 0.890 174 K CB 1.537 34.173 32.500 0.227 0.000 1.090 174 K HN 0.115 nan 8.250 nan 0.000 0.445 175 T N 0.420 115.051 114.554 0.129 0.000 2.928 175 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 175 T C -0.920 173.882 174.700 0.170 0.000 1.000 175 T CA -0.696 61.462 62.100 0.097 0.000 0.989 175 T CB 1.607 70.513 68.868 0.063 0.000 1.005 175 T HN 0.552 nan 8.240 nan 0.000 0.442 176 A N 3.279 126.185 122.820 0.144 0.000 2.310 176 A HA 0.605 4.925 4.320 -0.000 0.000 0.300 176 A C 0.895 178.532 177.584 0.088 0.000 1.269 176 A CA -0.639 51.532 52.037 0.223 0.000 0.909 176 A CB -0.306 18.848 19.000 0.257 0.000 1.144 176 A HN 0.850 nan 8.150 nan 0.000 0.540 177 T N 1.172 115.775 114.554 0.082 0.000 2.899 177 T HA 0.375 4.724 4.350 -0.000 0.000 0.295 177 T C -1.807 172.865 174.700 -0.046 0.000 1.033 177 T CA -1.416 60.689 62.100 0.009 0.000 1.084 177 T CB 0.811 69.692 68.868 0.022 0.000 0.979 177 T HN 0.278 nan 8.240 nan 0.000 0.532 178 P HA -0.074 nan 4.420 nan 0.000 0.217 178 P C 1.767 179.020 177.300 -0.079 0.000 1.148 178 P CA 1.962 64.987 63.100 -0.126 0.000 0.834 178 P CB -0.181 31.462 31.700 -0.094 0.000 0.783 179 E N 0.099 120.280 120.200 -0.033 0.000 2.046 179 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 179 E C 1.982 178.591 176.600 0.016 0.000 0.982 179 E CA 1.394 57.788 56.400 -0.010 0.000 0.800 179 E CB -1.561 nan 29.700 nan 0.000 0.756 179 E HN 0.405 nan 8.360 nan 0.000 0.449 180 Q N -0.257 119.569 119.800 0.044 0.000 2.030 180 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 180 Q C 2.672 178.756 176.000 0.141 0.000 0.986 180 Q CA 1.661 57.523 55.803 0.097 0.000 0.843 180 Q CB -0.322 28.510 28.738 0.156 0.000 0.904 180 Q HN 0.580 nan 8.270 nan 0.000 0.420 181 A N 0.929 123.831 122.820 0.138 0.000 1.883 181 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 181 A C 2.089 179.745 177.584 0.120 0.000 1.186 181 A CA 1.816 53.977 52.037 0.207 0.000 0.624 181 A CB -0.699 18.274 19.000 -0.045 0.000 0.822 181 A HN 0.319 nan 8.150 nan 0.000 0.444 182 Q N 0.120 119.909 119.800 -0.017 0.000 2.181 182 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 182 Q C 1.740 177.774 176.000 0.056 0.000 0.980 182 Q CA 1.698 57.492 55.803 -0.016 0.000 0.862 182 Q CB -0.599 28.115 28.738 -0.039 0.000 0.905 182 Q HN 0.682 nan 8.270 nan 0.000 0.429 183 L N -1.095 120.159 121.223 0.051 0.000 2.005 183 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 183 L C 2.293 179.182 176.870 0.033 0.000 1.072 183 L CA 1.217 56.079 54.840 0.037 0.000 0.744 183 L CB -0.647 41.428 42.059 0.026 0.000 0.895 183 L HN 0.125 nan 8.230 nan 0.000 0.433 184 V N -0.728 119.196 119.914 0.017 0.000 2.287 184 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 184 V C 2.426 178.488 176.094 -0.053 0.000 1.053 184 V CA 1.779 64.017 62.300 -0.104 0.000 1.027 184 V CB -0.918 30.663 31.823 -0.403 0.000 0.646 184 V HN 0.474 nan 8.190 nan 0.000 0.447 185 H N -0.055 118.972 119.070 -0.071 0.000 2.426 185 H HA -0.217 4.339 4.556 -0.000 0.000 0.298 185 H C 2.459 177.799 175.328 0.019 0.000 1.107 185 H CA 1.991 58.046 56.048 0.012 0.000 1.298 185 H CB 0.154 29.954 29.762 0.064 0.000 1.377 185 H HN 0.437 nan 8.280 nan 0.000 0.519 186 K N 0.838 121.308 120.400 0.117 0.000 2.062 186 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 186 K C 1.888 178.504 176.600 0.026 0.000 1.051 186 K CA 1.019 57.344 56.287 0.063 0.000 0.941 186 K CB 0.293 32.819 32.500 0.044 0.000 0.719 186 K HN 0.088 nan 8.250 nan 0.000 0.440 187 E N 1.036 121.239 120.200 0.005 0.000 2.110 187 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 187 E C 2.054 178.640 176.600 -0.024 0.000 0.988 187 E CA 0.989 57.379 56.400 -0.017 0.000 0.804 187 E CB -0.164 29.517 29.700 -0.031 0.000 0.745 187 E HN 0.443 nan 8.360 nan 0.000 0.458 188 I N 0.477 121.034 120.570 -0.021 0.000 2.142 188 I HA -0.244 3.925 4.170 -0.000 0.000 0.240 188 I C 2.749 178.867 176.117 0.003 0.000 1.078 188 I CA 1.027 62.319 61.300 -0.012 0.000 1.343 188 I CB -0.254 37.770 38.000 0.039 0.000 1.046 188 I HN 0.007 nan 8.210 nan 0.000 0.405 189 R N 1.313 121.829 120.500 0.027 0.000 2.127 189 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 189 R C 2.302 178.604 176.300 0.004 0.000 1.134 189 R CA 1.542 57.661 56.100 0.032 0.000 0.975 189 R CB -0.102 30.228 30.300 0.050 0.000 0.865 189 R HN 0.258 nan 8.270 nan 0.000 0.447 190 K N 0.418 120.814 120.400 -0.006 0.000 2.103 190 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 190 K C 1.940 178.521 176.600 -0.032 0.000 1.052 190 K CA 1.078 57.354 56.287 -0.018 0.000 0.945 190 K CB 0.003 32.493 32.500 -0.017 0.000 0.722 190 K HN 0.190 nan 8.250 nan 0.000 0.443 191 I N 0.815 121.361 120.570 -0.041 0.000 2.286 191 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 191 I C 2.061 178.144 176.117 -0.057 0.000 1.115 191 I CA 0.796 62.058 61.300 -0.063 0.000 1.392 191 I CB -0.024 37.918 38.000 -0.097 0.000 1.065 191 I HN 0.004 nan 8.210 nan 0.000 0.418 192 V N 0.866 120.759 119.914 -0.034 0.000 2.323 192 V HA -0.278 3.842 4.120 -0.000 0.000 0.244 192 V C 2.516 178.588 176.094 -0.037 0.000 1.041 192 V CA 1.760 64.056 62.300 -0.007 0.000 1.025 192 V CB -0.670 31.179 31.823 0.044 0.000 0.656 192 V HN 0.409 nan 8.190 nan 0.000 0.451 193 K N 0.107 120.479 120.400 -0.046 0.000 2.009 193 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 193 K C 1.831 178.398 176.600 -0.055 0.000 1.049 193 K CA 2.170 58.420 56.287 -0.062 0.000 0.929 193 K CB -0.309 32.163 32.500 -0.047 0.000 0.714 193 K HN 0.435 nan 8.250 nan 0.000 0.440 194 D N -0.336 120.038 120.400 -0.044 0.000 2.264 194 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 194 D C 1.669 177.946 176.300 -0.038 0.000 0.966 194 D CA 1.680 55.656 54.000 -0.040 0.000 0.864 194 D CB 0.185 40.962 40.800 -0.038 0.000 0.933 194 D HN 0.516 nan 8.370 nan 0.000 0.499 195 T N -3.630 110.901 114.554 -0.038 0.000 3.023 195 T HA 0.113 4.463 4.350 -0.000 0.000 0.253 195 T C 1.595 176.291 174.700 -0.006 0.000 1.038 195 T CA -0.119 61.964 62.100 -0.028 0.000 0.962 195 T CB -0.069 68.775 68.868 -0.040 0.000 1.018 195 T HN 0.064 nan 8.240 nan 0.000 0.521 196 C N 0.697 119.985 119.300 -0.021 0.000 4.027 196 C HA 0.747 5.207 4.460 -0.000 0.000 0.351 196 C C 1.320 176.234 174.990 -0.127 0.000 1.634 196 C CA -0.257 58.746 59.018 -0.025 0.000 1.897 196 C CB -0.201 27.564 27.740 0.043 0.000 2.949 196 C HN 1.037 nan 8.230 nan 0.000 0.684 197 G N 1.143 109.875 108.800 -0.114 0.000 2.619 197 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.686 197 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.686 197 G C -0.010 174.800 174.900 -0.151 0.000 1.256 197 G CA -0.094 44.932 45.100 -0.122 0.000 0.826 197 G HN 0.276 nan 8.290 nan 0.000 0.619 198 E N 0.870 121.003 120.200 -0.112 0.000 2.028 198 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 198 E C 3.063 179.587 176.600 -0.126 0.000 0.988 198 E CA 1.987 58.326 56.400 -0.102 0.000 0.799 198 E CB -0.228 29.431 29.700 -0.067 0.000 0.755 198 E HN 0.859 nan 8.360 nan 0.000 0.447 199 K N 1.067 121.392 120.400 -0.125 0.000 2.127 199 K HA -0.301 4.019 4.320 -0.000 0.000 0.208 199 K C 1.893 178.377 176.600 -0.194 0.000 1.047 199 K CA 2.130 58.343 56.287 -0.124 0.000 0.927 199 K CB -0.831 31.609 32.500 -0.101 0.000 0.716 199 K HN 0.050 nan 8.250 nan 0.000 0.450 200 Q N -0.655 118.935 119.800 -0.350 0.000 1.994 200 Q HA 0.249 4.589 4.340 -0.000 0.000 0.198 200 Q C 2.638 178.395 176.000 -0.405 0.000 0.976 200 Q CA 1.718 57.113 55.803 -0.679 0.000 0.828 200 Q CB -0.504 27.389 28.738 -1.408 0.000 0.894 200 Q HN 0.600 nan 8.270 nan 0.000 0.432 201 A N 1.181 123.836 122.820 -0.274 0.000 1.948 201 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 201 A C 1.793 179.350 177.584 -0.045 0.000 1.177 201 A CA 1.861 53.834 52.037 -0.107 0.000 0.636 201 A CB -0.650 18.303 19.000 -0.080 0.000 0.815 201 A HN 0.334 nan 8.150 nan 0.000 0.449 202 N N -1.095 117.568 118.700 -0.061 0.000 2.457 202 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 202 N C 1.774 177.280 175.510 -0.007 0.000 1.050 202 N CA 1.156 54.191 53.050 -0.025 0.000 0.906 202 N CB -0.019 38.448 38.487 -0.033 0.000 0.968 202 N HN 0.833 nan 8.380 nan 0.000 0.445 203 Q N 0.266 120.058 119.800 -0.014 0.000 2.349 203 Q HA 0.154 4.493 4.340 -0.000 0.000 0.209 203 Q C 0.775 176.830 176.000 0.091 0.000 0.920 203 Q CA -0.077 55.744 55.803 0.029 0.000 0.901 203 Q CB 0.611 29.360 28.738 0.019 0.000 1.021 203 Q HN 0.219 nan 8.270 nan 0.000 0.519 204 I N 2.123 122.771 120.570 0.130 0.000 2.634 204 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 204 I C -0.527 175.665 176.117 0.126 0.000 1.124 204 I CA -0.327 61.084 61.300 0.185 0.000 1.417 204 I CB 0.577 38.756 38.000 0.298 0.000 1.396 204 I HN 0.103 nan 8.210 nan 0.000 0.571 205 R N 7.034 127.592 120.500 0.096 0.000 2.349 205 R HA 0.574 4.914 4.340 -0.000 0.000 0.299 205 R C -1.042 175.313 176.300 0.091 0.000 1.027 205 R CA -0.142 56.010 56.100 0.086 0.000 0.958 205 R CB 0.902 31.225 30.300 0.038 0.000 1.047 205 R HN 0.514 nan 8.270 nan 0.000 0.468 206 I N 4.950 125.605 120.570 0.141 0.000 2.448 206 I HA 0.268 4.437 4.170 -0.000 0.000 0.281 206 I C -0.508 175.753 176.117 0.239 0.000 1.027 206 I CA -0.483 60.902 61.300 0.141 0.000 1.111 206 I CB 0.914 38.982 38.000 0.114 0.000 1.236 206 I HN 0.270 nan 8.210 nan 0.000 0.452 207 L N 4.936 126.271 121.223 0.186 0.000 2.421 207 L HA 0.388 4.728 4.340 -0.000 0.000 0.263 207 L C -0.545 176.583 176.870 0.430 0.000 1.122 207 L CA -0.830 54.172 54.840 0.270 0.000 0.804 207 L CB 0.582 42.755 42.059 0.190 0.000 1.150 207 L HN 0.427 nan 8.230 nan 0.000 0.457 208 Y N -0.164 120.349 120.300 0.354 0.000 2.320 208 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 208 Y C 0.723 176.748 175.900 0.208 0.000 1.055 208 Y CA -0.700 57.620 58.100 0.365 0.000 1.143 208 Y CB 1.793 40.438 38.460 0.308 0.000 1.193 208 Y HN 0.575 nan 8.280 nan 0.000 0.477 209 G N 3.448 111.872 108.800 -0.628 0.000 3.044 209 G HA2 0.211 4.171 3.960 -0.000 0.000 0.223 209 G HA3 0.211 4.171 3.960 -0.000 0.000 0.223 209 G C 0.654 175.105 174.900 -0.747 0.000 1.123 209 G CA 0.210 44.981 45.100 -0.547 0.000 0.765 209 G HN 1.021 nan 8.290 nan 0.000 0.546 210 G N 0.581 108.539 108.800 -1.404 0.000 2.590 210 G HA2 0.323 4.283 3.960 -0.000 0.000 0.276 210 G HA3 0.323 4.283 3.960 -0.000 0.000 0.276 210 G C 0.209 174.909 174.900 -0.332 0.000 1.337 210 G CA -0.092 44.529 45.100 -0.798 0.000 1.030 210 G HN 0.186 nan 8.290 nan 0.000 0.534 211 S N -1.026 114.600 115.700 -0.122 0.000 2.515 211 S HA 0.305 4.774 4.470 -0.000 0.000 0.285 211 S C 0.039 174.664 174.600 0.043 0.000 1.265 211 S CA -0.281 57.900 58.200 -0.031 0.000 1.079 211 S CB 0.759 63.944 63.200 -0.025 0.000 0.877 211 S HN 0.439 nan 8.310 nan 0.000 0.493 212 V N 4.829 124.739 119.914 -0.006 0.000 2.604 212 V HA 0.596 4.716 4.120 -0.000 0.000 0.305 212 V C -0.255 175.786 176.094 -0.089 0.000 1.043 212 V CA -0.903 61.348 62.300 -0.081 0.000 0.888 212 V CB 1.864 33.548 31.823 -0.232 0.000 0.995 212 V HN 1.023 nan 8.190 nan 0.000 0.429 213 N N 0.539 119.171 118.700 -0.114 0.000 2.902 213 N HA 0.312 5.052 4.740 -0.000 0.000 0.268 213 N C 0.684 176.131 175.510 -0.104 0.000 1.450 213 N CA -0.165 52.843 53.050 -0.071 0.000 0.819 213 N CB 0.983 39.451 38.487 -0.031 0.000 1.540 213 N HN 0.472 nan 8.380 nan 0.000 0.545 214 T N -3.782 110.733 114.554 -0.064 0.000 2.977 214 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 214 T C 1.006 175.667 174.700 -0.065 0.000 1.105 214 T CA 1.607 63.665 62.100 -0.070 0.000 1.116 214 T CB -0.289 68.556 68.868 -0.038 0.000 0.878 214 T HN 0.698 nan 8.240 nan 0.000 0.509 215 E N 1.768 121.935 120.200 -0.056 0.000 2.216 215 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 215 E C 2.004 178.573 176.600 -0.052 0.000 0.973 215 E CA 0.672 57.045 56.400 -0.044 0.000 0.851 215 E CB 0.099 29.782 29.700 -0.029 0.000 0.804 215 E HN 0.662 nan 8.360 nan 0.000 0.477 216 N N 0.554 119.212 118.700 -0.070 0.000 2.254 216 N HA -0.072 4.667 4.740 -0.000 0.000 0.190 216 N C 1.904 177.355 175.510 -0.099 0.000 1.107 216 N CA 0.712 53.718 53.050 -0.072 0.000 0.869 216 N CB -0.566 37.884 38.487 -0.061 0.000 0.983 216 N HN 0.323 nan 8.380 nan 0.000 0.487 217 C N -0.364 118.842 119.300 -0.157 0.000 2.413 217 C HA 0.060 4.520 4.460 -0.000 0.000 0.276 217 C C 2.677 177.671 174.990 0.007 0.000 1.248 217 C CA 0.750 59.638 59.018 -0.216 0.000 1.742 217 C CB -1.428 26.086 27.740 -0.377 0.000 2.017 217 C HN 0.356 nan 8.230 nan 0.000 0.481 218 S N 2.153 117.844 115.700 -0.015 0.000 2.356 218 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 218 S C 2.219 176.821 174.600 0.003 0.000 1.032 218 S CA 2.047 60.251 58.200 0.006 0.000 1.005 218 S CB -0.584 62.608 63.200 -0.013 0.000 0.867 218 S HN 0.959 nan 8.310 nan 0.000 0.449 219 S N 1.132 116.822 115.700 -0.017 0.000 2.474 219 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 219 S C 1.637 176.215 174.600 -0.038 0.000 0.997 219 S CA 0.567 58.751 58.200 -0.027 0.000 0.949 219 S CB -0.414 62.764 63.200 -0.036 0.000 0.766 219 S HN 0.370 nan 8.310 nan 0.000 0.517 220 L N -0.201 121.012 121.223 -0.016 0.000 2.130 220 L HA 0.257 4.596 4.340 -0.000 0.000 0.200 220 L C 2.433 179.302 176.870 -0.002 0.000 1.075 220 L CA 0.593 55.417 54.840 -0.026 0.000 0.768 220 L CB -0.402 41.677 42.059 0.034 0.000 0.933 220 L HN 0.275 nan 8.230 nan 0.000 0.451 221 I N 0.006 120.616 120.570 0.067 0.000 2.423 221 I HA -0.279 3.890 4.170 -0.000 0.000 0.254 221 I C 2.466 178.524 176.117 -0.098 0.000 1.151 221 I CA 1.387 62.600 61.300 -0.144 0.000 1.421 221 I CB -0.286 37.578 38.000 -0.226 0.000 1.079 221 I HN 0.285 nan 8.210 nan 0.000 0.431 222 Q N 0.345 120.125 119.800 -0.033 0.000 2.170 222 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 222 Q C 0.780 176.781 176.000 0.002 0.000 0.976 222 Q CA 0.654 56.456 55.803 -0.001 0.000 0.858 222 Q CB -0.553 28.184 28.738 -0.002 0.000 0.907 222 Q HN 0.560 nan 8.270 nan 0.000 0.433 223 Q N 0.476 120.258 119.800 -0.031 0.000 2.369 223 Q HA -0.019 4.320 4.340 -0.000 0.000 0.295 223 Q C 1.528 177.529 176.000 0.002 0.000 1.075 223 Q CA 0.906 56.688 55.803 -0.035 0.000 0.941 223 Q CB 0.101 28.782 28.738 -0.095 0.000 1.260 223 Q HN 0.459 nan 8.270 nan 0.000 0.417 224 E N 2.993 123.201 120.200 0.014 0.000 2.038 224 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 224 E C 0.693 177.330 176.600 0.061 0.000 1.000 224 E CA 1.859 58.282 56.400 0.039 0.000 0.803 224 E CB -0.178 nan 29.700 nan 0.000 0.750 224 E HN 0.635 nan 8.360 nan 0.000 0.448 225 D N -0.721 119.717 120.400 0.063 0.000 2.336 225 D HA 0.210 4.850 4.640 -0.000 0.000 0.228 225 D C -0.149 176.263 176.300 0.186 0.000 1.120 225 D CA -0.021 54.056 54.000 0.128 0.000 0.839 225 D CB 0.224 41.118 40.800 0.157 0.000 0.932 225 D HN 0.401 nan 8.370 nan 0.000 0.509 226 I N 1.409 122.007 120.570 0.045 0.000 2.330 226 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 226 I C 0.326 176.479 176.117 0.059 0.000 1.001 226 I CA -0.395 60.891 61.300 -0.023 0.000 1.193 226 I CB 1.590 39.431 38.000 -0.264 0.000 1.345 226 I HN -0.314 nan 8.210 nan 0.000 0.461 227 D N 5.460 125.940 120.400 0.133 0.000 2.368 227 D HA 0.330 4.970 4.640 -0.000 0.000 0.218 227 D C 0.731 177.038 176.300 0.013 0.000 1.112 227 D CA 0.306 54.434 54.000 0.213 0.000 0.834 227 D CB 1.219 42.168 40.800 0.249 0.000 0.953 227 D HN 0.810 nan 8.370 nan 0.000 0.505 228 G N 0.226 108.804 108.800 -0.370 0.000 2.320 228 G HA2 0.264 4.224 3.960 -0.000 0.000 0.274 228 G HA3 0.264 4.224 3.960 -0.000 0.000 0.274 228 G C -1.663 172.788 174.900 -0.748 0.000 1.324 228 G CA -1.010 43.618 45.100 -0.787 0.000 0.957 228 G HN 0.046 nan 8.290 nan 0.000 0.481 229 F N -1.783 118.267 119.950 0.166 0.000 2.711 229 F HA 0.790 5.317 4.527 -0.000 0.000 0.313 229 F C -0.706 175.208 175.800 0.191 0.000 1.141 229 F CA -1.282 56.828 58.000 0.182 0.000 0.941 229 F CB 1.711 40.809 39.000 0.163 0.000 1.349 229 F HN 0.582 nan 8.300 nan 0.000 0.464 230 L N 2.622 124.064 121.223 0.364 0.000 2.356 230 L HA 0.671 5.010 4.340 -0.000 0.000 0.264 230 L C -1.067 175.922 176.870 0.199 0.000 1.029 230 L CA -0.574 54.413 54.840 0.245 0.000 0.897 230 L CB 0.547 42.683 42.059 0.128 0.000 1.256 230 L HN 0.460 nan 8.230 nan 0.000 0.444 231 V N 4.720 124.782 119.914 0.247 0.000 2.614 231 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 231 V C 1.086 177.255 176.094 0.126 0.000 1.049 231 V CA 0.407 62.820 62.300 0.189 0.000 1.038 231 V CB 0.683 32.706 31.823 0.333 0.000 0.980 231 V HN 0.824 nan 8.190 nan 0.000 0.481 232 G N 2.130 110.990 108.800 0.100 0.000 3.223 232 G HA2 0.052 4.012 3.960 -0.000 0.000 0.198 232 G HA3 0.052 4.012 3.960 -0.000 0.000 0.198 232 G C 0.953 175.908 174.900 0.091 0.000 1.980 232 G CA -0.014 45.146 45.100 0.099 0.000 0.828 232 G HN 0.570 nan 8.290 nan 0.000 0.680 233 N N 1.227 119.970 118.700 0.070 0.000 2.137 233 N HA -0.156 4.583 4.740 -0.000 0.000 0.190 233 N C 2.315 177.860 175.510 0.058 0.000 1.017 233 N CA 1.359 54.440 53.050 0.052 0.000 0.859 233 N CB -0.467 38.042 38.487 0.036 0.000 1.002 233 N HN 0.351 nan 8.380 nan 0.000 0.428 234 A N 0.819 123.687 122.820 0.080 0.000 2.024 234 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 234 A C 2.277 179.968 177.584 0.178 0.000 1.164 234 A CA 1.866 53.979 52.037 0.126 0.000 0.643 234 A CB -0.648 18.434 19.000 0.136 0.000 0.806 234 A HN 0.472 nan 8.150 nan 0.000 0.451 235 S N -0.580 115.160 115.700 0.066 0.000 2.555 235 S HA 0.103 4.572 4.470 -0.000 0.000 0.230 235 S C 1.328 175.976 174.600 0.081 0.000 0.978 235 S CA 0.836 58.900 58.200 -0.228 0.000 0.934 235 S CB -0.448 62.522 63.200 -0.383 0.000 0.766 235 S HN 0.464 nan 8.310 nan 0.000 0.533 236 L N -0.040 121.199 121.223 0.026 0.000 2.592 236 L HA 0.310 4.650 4.340 -0.000 0.000 0.227 236 L C 0.604 177.429 176.870 -0.075 0.000 1.127 236 L CA 0.210 54.960 54.840 -0.150 0.000 0.884 236 L CB -0.057 41.900 42.059 -0.170 0.000 1.065 236 L HN 0.165 nan 8.230 nan 0.000 0.457 237 K N -0.134 120.316 120.400 0.083 0.000 2.221 237 K HA 0.242 4.562 4.320 -0.000 0.000 0.243 237 K C 0.453 177.210 176.600 0.262 0.000 0.968 237 K CA -0.577 55.777 56.287 0.111 0.000 0.846 237 K CB 1.602 34.166 32.500 0.108 0.000 1.141 237 K HN -0.062 nan 8.250 nan 0.000 0.434 238 E N 0.287 120.608 120.200 0.200 0.000 2.274 238 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 238 E C 1.236 178.004 176.600 0.279 0.000 0.996 238 E CA 1.081 57.656 56.400 0.291 0.000 0.840 238 E CB 0.025 29.820 29.700 0.157 0.000 0.772 238 E HN 0.563 nan 8.360 nan 0.000 0.491 239 S N 0.764 116.579 115.700 0.192 0.000 2.595 239 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 239 S C 1.559 176.240 174.600 0.134 0.000 0.974 239 S CA 0.102 58.378 58.200 0.126 0.000 0.942 239 S CB -0.484 62.765 63.200 0.082 0.000 0.766 239 S HN 0.283 nan 8.310 nan 0.000 0.536 240 F N 3.576 123.565 119.950 0.065 0.000 2.269 240 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 240 F C 2.091 177.812 175.800 -0.132 0.000 1.082 240 F CA 1.050 59.038 58.000 -0.021 0.000 1.360 240 F CB -0.497 38.515 39.000 0.020 0.000 1.041 240 F HN 0.187 nan 8.300 nan 0.000 0.512 241 V N -2.024 117.789 119.914 -0.167 0.000 2.469 241 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 241 V C 1.926 177.859 176.094 -0.269 0.000 1.064 241 V CA 2.221 64.361 62.300 -0.266 0.000 1.066 241 V CB -0.967 30.830 31.823 -0.043 0.000 0.667 241 V HN 0.212 nan 8.190 nan 0.000 0.461 242 D N 0.640 120.932 120.400 -0.179 0.000 2.178 242 D HA -0.001 4.638 4.640 -0.000 0.000 0.202 242 D C 2.139 178.314 176.300 -0.209 0.000 0.974 242 D CA 1.595 55.508 54.000 -0.145 0.000 0.841 242 D CB -0.083 40.670 40.800 -0.079 0.000 0.953 242 D HN 0.515 nan 8.370 nan 0.000 0.478 243 I N 0.905 121.284 120.570 -0.319 0.000 2.394 243 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 243 I C 2.162 178.076 176.117 -0.337 0.000 1.136 243 I CA 0.378 61.475 61.300 -0.338 0.000 1.425 243 I CB 0.024 37.766 38.000 -0.429 0.000 1.079 243 I HN -0.032 nan 8.210 nan 0.000 0.425 244 I N 1.064 121.318 120.570 -0.526 0.000 2.163 244 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 244 I C 2.407 178.359 176.117 -0.274 0.000 1.081 244 I CA 1.620 62.643 61.300 -0.462 0.000 1.353 244 I CB -1.184 36.461 38.000 -0.591 0.000 1.054 244 I HN 0.221 nan 8.210 nan 0.000 0.407 245 K N 1.151 121.417 120.400 -0.223 0.000 2.113 245 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 245 K C 2.088 178.637 176.600 -0.085 0.000 1.047 245 K CA 1.929 58.142 56.287 -0.124 0.000 0.928 245 K CB -0.288 32.158 32.500 -0.089 0.000 0.716 245 K HN 0.423 nan 8.250 nan 0.000 0.446 246 S N 0.185 115.832 115.700 -0.088 0.000 2.500 246 S HA -0.066 4.404 4.470 -0.000 0.000 0.239 246 S C 1.612 176.183 174.600 -0.049 0.000 0.989 246 S CA 0.942 59.116 58.200 -0.044 0.000 0.951 246 S CB 0.047 63.235 63.200 -0.021 0.000 0.759 246 S HN 0.283 nan 8.310 nan 0.000 0.523 247 A N 0.081 122.851 122.820 -0.083 0.000 2.538 247 A HA 0.604 4.924 4.320 -0.000 0.000 0.269 247 A C 0.624 178.225 177.584 0.030 0.000 1.231 247 A CA -0.590 51.362 52.037 -0.141 0.000 0.948 247 A CB -0.070 18.762 19.000 -0.280 0.000 1.110 247 A HN 0.514 nan 8.150 nan 0.000 0.529 248 M N 0.000 119.607 119.600 0.012 0.000 2.572 248 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 248 M CA 0.000 55.329 55.300 0.048 0.000 0.988 248 M CB 0.000 32.606 32.600 0.010 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411