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 3isa_1_B DATA FIRST_RESID 6 DATA SEQUENCE ASLPLAIERR PAAWTFTLSR PEKRNALSAE LVEALIDGVD AAHREQVPLL DATA SEQUENCE VFAGAGRNFS AGFDFTDYET QSEGDLLLRM VRIEMLLQRV AGSPSLTLAL DATA SEQUENCE AHGRNFGAGV DLFAACKWRY CTPEAGFRMP GLKFGLVLGT RRFRDIVGAD DATA SEQUENCE QALSILGSAR AFDADEARRI GFVRDCAAQA QWPALIDAAA EAATALDPAT DATA SEQUENCE RATLHRVLRD DHDDADLAAL ARSAAQPGFK ARIRDYLAQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.583 177.584 -0.001 0.000 1.274 6 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 7 S N 2.384 118.084 115.700 -0.000 0.000 2.600 7 S HA 0.706 5.181 4.470 0.008 0.000 0.265 7 S C 0.400 175.001 174.600 0.001 0.000 1.325 7 S CA -0.564 57.636 58.200 -0.000 0.000 1.002 7 S CB 0.433 63.633 63.200 0.001 0.000 0.921 7 S HN 0.771 nan 8.310 nan 0.000 0.554 8 L N 1.843 123.067 121.223 0.001 0.000 2.439 8 L HA 0.266 4.611 4.340 0.008 0.000 0.269 8 L C -0.924 175.952 176.870 0.010 0.000 1.179 8 L CA -1.733 53.110 54.840 0.005 0.000 0.828 8 L CB 0.454 42.515 42.059 0.004 0.000 1.106 8 L HN 0.622 nan 8.230 nan 0.000 0.467 9 P HA -0.011 nan 4.420 nan 0.000 0.233 9 P C -0.260 177.058 177.300 0.030 0.000 1.167 9 P CA 0.581 63.691 63.100 0.016 0.000 0.770 9 P CB 0.420 32.125 31.700 0.009 0.000 0.837 10 L N -0.148 121.099 121.223 0.040 0.000 2.386 10 L HA 0.739 5.084 4.340 0.008 0.000 0.271 10 L C -1.237 175.655 176.870 0.037 0.000 0.993 10 L CA -1.250 53.628 54.840 0.064 0.000 0.819 10 L CB 1.970 44.095 42.059 0.110 0.000 1.294 10 L HN -0.170 nan 8.230 nan 0.000 0.414 11 A N 5.989 128.825 122.820 0.027 0.000 2.304 11 A HA 0.820 5.145 4.320 0.008 0.000 0.323 11 A C -0.858 176.681 177.584 -0.074 0.000 1.195 11 A CA -0.418 51.603 52.037 -0.026 0.000 0.826 11 A CB 0.470 19.455 19.000 -0.024 0.000 1.184 11 A HN 0.665 nan 8.150 nan 0.000 0.496 12 I N 1.677 122.146 120.570 -0.167 0.000 2.406 12 I HA 0.357 4.532 4.170 0.008 0.000 0.290 12 I C 0.090 175.968 176.117 -0.397 0.000 0.999 12 I CA -0.231 60.853 61.300 -0.360 0.000 1.124 12 I CB 1.876 39.608 38.000 -0.447 0.000 1.289 12 I HN 0.750 nan 8.210 nan 0.000 0.441 13 E N 6.966 126.914 120.200 -0.421 0.000 2.158 13 E HA 0.472 4.827 4.350 0.008 0.000 0.271 13 E C -1.045 175.259 176.600 -0.492 0.000 0.911 13 E CA -0.864 55.319 56.400 -0.363 0.000 0.767 13 E CB 1.262 30.836 29.700 -0.211 0.000 1.120 13 E HN 0.507 nan 8.360 nan 0.000 0.405 14 R N 3.838 124.024 120.500 -0.523 0.000 2.288 14 R HA 0.422 4.766 4.340 0.008 0.000 0.326 14 R C -0.192 175.993 176.300 -0.193 0.000 0.959 14 R CA -0.552 55.189 56.100 -0.598 0.000 0.834 14 R CB 1.649 31.419 30.300 -0.883 0.000 1.157 14 R HN 0.340 nan 8.270 nan 0.000 0.470 15 R N 2.185 122.672 120.500 -0.021 0.000 2.782 15 R HA 0.312 4.657 4.340 0.008 0.000 0.258 15 R C -1.486 174.878 176.300 0.107 0.000 1.055 15 R CA -1.912 54.206 56.100 0.030 0.000 1.065 15 R CB 0.829 31.145 30.300 0.026 0.000 1.172 15 R HN 0.293 nan 8.270 nan 0.000 0.510 16 P HA -0.129 nan 4.420 nan 0.000 0.215 16 P C 0.337 177.671 177.300 0.056 0.000 1.153 16 P CA 1.294 64.433 63.100 0.065 0.000 0.853 16 P CB 0.237 31.955 31.700 0.029 0.000 0.788 17 A N -2.037 120.804 122.820 0.036 0.000 2.238 17 A HA 0.573 4.897 4.320 0.008 0.000 0.210 17 A C 0.961 178.550 177.584 0.009 0.000 1.179 17 A CA 0.643 52.683 52.037 0.005 0.000 0.827 17 A CB -0.195 18.797 19.000 -0.013 0.000 0.856 17 A HN 0.248 nan 8.150 nan 0.000 0.488 18 A N -1.490 121.374 122.820 0.073 0.000 2.547 18 A HA 0.572 4.897 4.320 0.008 0.000 0.297 18 A C -1.993 175.750 177.584 0.265 0.000 1.056 18 A CA -0.384 51.706 52.037 0.089 0.000 0.688 18 A CB 0.702 19.717 19.000 0.025 0.000 1.282 18 A HN 0.268 nan 8.150 nan 0.000 0.400 19 W N 0.956 122.164 121.300 -0.153 0.000 2.587 19 W HA 0.656 5.321 4.660 0.008 0.000 0.324 19 W C -0.348 175.928 176.519 -0.405 0.000 1.040 19 W CA -0.538 56.621 57.345 -0.309 0.000 1.222 19 W CB 2.130 31.352 29.460 -0.398 0.000 1.381 19 W HN 0.566 nan 8.180 nan 0.000 0.483 20 T N 4.429 118.822 114.554 -0.270 0.000 2.758 20 T HA 0.454 4.809 4.350 0.008 0.000 0.285 20 T C -0.892 173.570 174.700 -0.397 0.000 0.981 20 T CA -0.360 61.596 62.100 -0.240 0.000 0.965 20 T CB 0.164 68.972 68.868 -0.101 0.000 0.927 20 T HN -0.040 nan 8.240 nan 0.000 0.448 21 F N 2.330 122.172 119.950 -0.179 0.000 2.361 21 F HA 0.354 4.886 4.527 0.009 0.000 0.364 21 F C 1.016 176.809 175.800 -0.011 0.000 1.120 21 F CA -0.747 57.186 58.000 -0.113 0.000 1.102 21 F CB 1.053 39.925 39.000 -0.214 0.000 1.183 21 F HN 0.340 nan 8.300 nan 0.000 0.476 22 T N 5.388 120.019 114.554 0.129 0.000 2.788 22 T HA 0.420 4.775 4.350 0.008 0.000 0.296 22 T C -0.204 174.554 174.700 0.096 0.000 1.009 22 T CA -0.580 61.588 62.100 0.113 0.000 0.949 22 T CB 0.495 69.409 68.868 0.077 0.000 0.946 22 T HN 0.118 nan 8.240 nan 0.000 0.453 23 L N 3.374 124.638 121.223 0.069 0.000 2.410 23 L HA 0.277 4.622 4.340 0.008 0.000 0.273 23 L C 0.729 177.620 176.870 0.034 0.000 1.144 23 L CA 0.558 55.413 54.840 0.025 0.000 0.863 23 L CB 0.701 42.718 42.059 -0.070 0.000 1.140 23 L HN 0.605 nan 8.230 nan 0.000 0.463 24 S N 4.155 119.874 115.700 0.032 0.000 2.128 24 S HA 0.407 4.882 4.470 0.008 0.000 0.157 24 S C -0.050 174.563 174.600 0.022 0.000 1.650 24 S CA -0.707 57.513 58.200 0.034 0.000 1.269 24 S CB 0.031 63.250 63.200 0.031 0.000 1.227 24 S HN 0.476 nan 8.310 nan 0.000 0.405 25 R N 2.055 122.566 120.500 0.019 0.000 2.564 25 R HA 0.249 4.594 4.340 0.008 0.000 0.282 25 R C -2.304 174.007 176.300 0.019 0.000 1.573 25 R CA -1.663 54.444 56.100 0.012 0.000 1.588 25 R CB 0.991 31.291 30.300 0.000 0.000 1.154 25 R HN 0.200 nan 8.270 nan 0.000 0.606 26 P HA -0.104 nan 4.420 nan 0.000 0.225 26 P C 0.492 177.806 177.300 0.024 0.000 1.156 26 P CA 0.963 64.081 63.100 0.030 0.000 0.787 26 P CB 0.536 32.255 31.700 0.032 0.000 0.802 27 E N -0.167 120.043 120.200 0.017 0.000 2.478 27 E HA 0.014 4.369 4.350 0.008 0.000 0.194 27 E C 0.926 177.534 176.600 0.013 0.000 1.045 27 E CA 0.555 56.963 56.400 0.013 0.000 0.868 27 E CB 0.167 29.872 29.700 0.009 0.000 0.885 27 E HN 0.228 nan 8.360 nan 0.000 0.505 28 K N 0.100 120.509 120.400 0.014 0.000 2.592 28 K HA 0.218 4.542 4.320 0.008 0.000 0.203 28 K C -0.219 176.396 176.600 0.025 0.000 1.070 28 K CA -0.331 55.964 56.287 0.014 0.000 1.062 28 K CB 0.795 33.295 32.500 -0.001 0.000 0.814 28 K HN -0.002 nan 8.250 nan 0.000 0.502 29 R N 1.498 122.017 120.500 0.033 0.000 3.516 29 R HA -0.193 4.152 4.340 0.008 0.000 0.271 29 R C -0.600 175.729 176.300 0.049 0.000 1.098 29 R CA 0.526 56.656 56.100 0.049 0.000 0.732 29 R CB -1.828 28.516 30.300 0.074 0.000 1.152 29 R HN 0.294 nan 8.270 nan 0.000 0.455 30 N N -2.663 116.053 118.700 0.026 0.000 2.721 30 N HA -0.213 4.532 4.740 0.008 0.000 0.249 30 N C 0.020 175.533 175.510 0.005 0.000 1.072 30 N CA 1.437 54.491 53.050 0.007 0.000 0.710 30 N CB -0.949 37.532 38.487 -0.011 0.000 0.993 30 N HN 0.655 nan 8.380 nan 0.000 0.547 31 A N -0.034 122.790 122.820 0.007 0.000 2.386 31 A HA 0.446 4.771 4.320 0.008 0.000 0.248 31 A C 0.826 178.371 177.584 -0.065 0.000 1.082 31 A CA -0.224 51.807 52.037 -0.010 0.000 0.789 31 A CB 0.392 19.380 19.000 -0.020 0.000 1.025 31 A HN 0.312 nan 8.150 nan 0.000 0.490 32 L N 3.084 124.249 121.223 -0.097 0.000 2.334 32 L HA 0.195 4.540 4.340 0.008 0.000 0.286 32 L C 0.900 177.608 176.870 -0.271 0.000 1.108 32 L CA -0.348 54.417 54.840 -0.126 0.000 0.875 32 L CB -0.152 41.875 42.059 -0.054 0.000 1.246 32 L HN 0.840 nan 8.230 nan 0.000 0.439 33 S N 1.547 117.127 115.700 -0.201 0.000 2.600 33 S HA 0.351 4.826 4.470 0.008 0.000 0.265 33 S C 1.368 175.870 174.600 -0.164 0.000 1.325 33 S CA -0.160 57.909 58.200 -0.218 0.000 1.002 33 S CB 1.688 64.812 63.200 -0.126 0.000 0.921 33 S HN 0.581 nan 8.310 nan 0.000 0.554 34 A N 0.480 123.215 122.820 -0.141 0.000 1.908 34 A HA -0.149 4.176 4.320 0.008 0.000 0.218 34 A C 2.152 179.718 177.584 -0.030 0.000 1.181 34 A CA 1.828 53.827 52.037 -0.063 0.000 0.627 34 A CB -1.219 17.761 19.000 -0.033 0.000 0.818 34 A HN 1.005 nan 8.150 nan 0.000 0.445 35 E N -0.718 119.463 120.200 -0.031 0.000 2.058 35 E HA -0.216 4.139 4.350 0.008 0.000 0.194 35 E C 1.935 178.536 176.600 0.001 0.000 0.997 35 E CA 1.441 57.835 56.400 -0.009 0.000 0.801 35 E CB -0.206 29.488 29.700 -0.010 0.000 0.746 35 E HN 0.443 nan 8.360 nan 0.000 0.450 36 L N 0.601 121.817 121.223 -0.012 0.000 2.046 36 L HA -0.156 4.189 4.340 0.008 0.000 0.208 36 L C 2.278 179.160 176.870 0.020 0.000 1.077 36 L CA 1.395 56.238 54.840 0.006 0.000 0.747 36 L CB -0.604 41.449 42.059 -0.010 0.000 0.896 36 L HN 0.041 nan 8.230 nan 0.000 0.432 37 V N -0.141 119.775 119.914 0.004 0.000 2.295 37 V HA -0.237 3.888 4.120 0.008 0.000 0.246 37 V C 2.662 178.774 176.094 0.030 0.000 1.049 37 V CA 1.807 64.118 62.300 0.018 0.000 1.024 37 V CB -0.709 31.123 31.823 0.014 0.000 0.648 37 V HN 0.448 nan 8.190 nan 0.000 0.447 38 E N 0.399 120.616 120.200 0.028 0.000 2.110 38 E HA -0.177 4.178 4.350 0.008 0.000 0.193 38 E C 2.367 179.000 176.600 0.056 0.000 0.988 38 E CA 1.509 57.932 56.400 0.037 0.000 0.804 38 E CB -0.606 29.113 29.700 0.031 0.000 0.745 38 E HN 0.577 nan 8.360 nan 0.000 0.458 39 A N 1.154 124.011 122.820 0.062 0.000 1.902 39 A HA -0.148 4.177 4.320 0.008 0.000 0.217 39 A C 2.413 180.078 177.584 0.134 0.000 1.181 39 A CA 1.183 53.276 52.037 0.093 0.000 0.623 39 A CB -0.739 18.312 19.000 0.084 0.000 0.818 39 A HN 0.183 nan 8.150 nan 0.000 0.443 40 L N -0.614 120.675 121.223 0.111 0.000 2.046 40 L HA -0.176 4.169 4.340 0.008 0.000 0.208 40 L C 2.494 179.395 176.870 0.051 0.000 1.077 40 L CA 1.289 56.185 54.840 0.094 0.000 0.747 40 L CB -0.469 41.629 42.059 0.066 0.000 0.896 40 L HN 0.383 nan 8.230 nan 0.000 0.432 41 I N -0.325 120.273 120.570 0.048 0.000 2.179 41 I HA -0.311 3.864 4.170 0.008 0.000 0.242 41 I C 2.148 178.307 176.117 0.070 0.000 1.088 41 I CA 1.266 62.588 61.300 0.037 0.000 1.357 41 I CB -0.446 37.571 38.000 0.029 0.000 1.051 41 I HN 0.278 nan 8.210 nan 0.000 0.409 42 D N 0.955 121.413 120.400 0.096 0.000 2.104 42 D HA -0.152 4.492 4.640 0.008 0.000 0.194 42 D C 2.173 178.597 176.300 0.206 0.000 0.994 42 D CA 1.721 55.797 54.000 0.126 0.000 0.830 42 D CB -0.604 40.264 40.800 0.114 0.000 0.959 42 D HN 0.420 nan 8.370 nan 0.000 0.452 43 G N 0.507 109.478 108.800 0.285 0.000 2.402 43 G HA2 -0.180 3.785 3.960 0.008 0.000 0.216 43 G HA3 -0.180 3.785 3.960 0.008 0.000 0.216 43 G C 1.878 177.117 174.900 0.564 0.000 1.162 43 G CA 0.664 46.098 45.100 0.556 0.000 0.777 43 G HN 0.238 nan 8.290 nan 0.000 0.539 44 V N 1.299 121.329 119.914 0.193 0.000 2.427 44 V HA -0.132 3.992 4.120 0.008 0.000 0.248 44 V C 2.553 178.718 176.094 0.118 0.000 1.051 44 V CA 2.085 64.432 62.300 0.079 0.000 1.048 44 V CB -0.363 31.429 31.823 -0.051 0.000 0.666 44 V HN 0.248 nan 8.190 nan 0.000 0.456 45 D N 0.498 120.961 120.400 0.104 0.000 2.117 45 D HA -0.122 4.523 4.640 0.008 0.000 0.197 45 D C 2.248 178.617 176.300 0.115 0.000 0.987 45 D CA 1.669 55.715 54.000 0.078 0.000 0.829 45 D CB -0.376 40.454 40.800 0.050 0.000 0.961 45 D HN 0.426 nan 8.370 nan 0.000 0.460 46 A N 1.171 124.087 122.820 0.160 0.000 1.858 46 A HA -0.091 4.233 4.320 0.008 0.000 0.216 46 A C 2.349 179.893 177.584 -0.067 0.000 1.190 46 A CA 2.539 54.674 52.037 0.163 0.000 0.617 46 A CB -0.964 18.256 19.000 0.368 0.000 0.827 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 A N -1.138 121.523 122.820 -0.265 0.000 1.917 47 A HA -0.295 4.030 4.320 0.008 0.000 0.219 47 A C 2.164 179.545 177.584 -0.338 0.000 1.182 47 A CA 2.030 53.628 52.037 -0.732 0.000 0.633 47 A CB -1.046 17.680 19.000 -0.458 0.000 0.819 47 A HN 0.781 nan 8.150 nan 0.000 0.448 48 H N -0.102 118.861 119.070 -0.178 0.000 2.353 48 H HA -0.065 4.496 4.556 0.009 0.000 0.300 48 H C 2.263 177.529 175.328 -0.102 0.000 1.090 48 H CA 1.882 57.865 56.048 -0.109 0.000 1.327 48 H CB -0.127 29.606 29.762 -0.049 0.000 1.383 48 H HN 0.482 nan 8.280 nan 0.000 0.508 49 R N 0.177 120.711 120.500 0.057 0.000 2.081 49 R HA -0.136 4.209 4.340 0.008 0.000 0.235 49 R C 2.209 178.461 176.300 -0.081 0.000 1.131 49 R CA 1.556 57.668 56.100 0.020 0.000 0.960 49 R CB -0.111 30.226 30.300 0.061 0.000 0.856 49 R HN 0.308 nan 8.270 nan 0.000 0.436 50 E N 0.533 120.650 120.200 -0.139 0.000 2.427 50 E HA -0.072 4.283 4.350 0.008 0.000 0.196 50 E C -0.193 176.290 176.600 -0.195 0.000 1.028 50 E CA 0.181 56.489 56.400 -0.153 0.000 0.864 50 E CB 0.172 29.751 29.700 -0.202 0.000 0.813 50 E HN 0.142 nan 8.360 nan 0.000 0.514 51 Q N -0.686 118.965 119.800 -0.249 0.000 2.453 51 Q HA -0.182 4.163 4.340 0.008 0.000 0.294 51 Q C -0.828 175.036 176.000 -0.227 0.000 1.295 51 Q CA 0.186 55.840 55.803 -0.247 0.000 0.853 51 Q CB -1.977 26.642 28.738 -0.198 0.000 1.193 51 Q HN 0.067 nan 8.270 nan 0.000 0.461 52 V N 0.628 120.353 119.914 -0.316 0.000 2.509 52 V HA -0.091 4.034 4.120 0.008 0.000 0.297 52 V C -0.968 175.012 176.094 -0.190 0.000 1.014 52 V CA -0.090 62.019 62.300 -0.319 0.000 1.127 52 V CB 0.445 31.890 31.823 -0.630 0.000 0.925 52 V HN 0.252 nan 8.190 nan 0.000 0.480 53 P HA -0.080 nan 4.420 nan 0.000 0.216 53 P C -0.022 177.229 177.300 -0.081 0.000 1.153 53 P CA 0.970 64.013 63.100 -0.095 0.000 0.858 53 P CB 0.227 31.879 31.700 -0.080 0.000 0.789 54 L N -1.089 120.086 121.223 -0.079 0.000 2.409 54 L HA 0.389 4.734 4.340 0.008 0.000 0.272 54 L C -1.334 175.527 176.870 -0.016 0.000 0.980 54 L CA -0.723 54.075 54.840 -0.070 0.000 0.826 54 L CB 1.259 43.255 42.059 -0.105 0.000 1.268 54 L HN -0.270 nan 8.230 nan 0.000 0.407 55 L N 5.892 127.132 121.223 0.029 0.000 2.296 55 L HA 0.668 5.013 4.340 0.008 0.000 0.286 55 L C -0.730 176.153 176.870 0.020 0.000 1.023 55 L CA -0.989 53.902 54.840 0.086 0.000 0.812 55 L CB 1.729 43.895 42.059 0.178 0.000 1.223 55 L HN 0.318 nan 8.230 nan 0.000 0.421 56 V N 3.087 122.969 119.914 -0.053 0.000 2.513 56 V HA 0.483 4.608 4.120 0.008 0.000 0.299 56 V C -0.565 175.456 176.094 -0.123 0.000 1.035 56 V CA -0.422 61.873 62.300 -0.008 0.000 0.889 56 V CB 1.740 33.573 31.823 0.017 0.000 0.988 56 V HN 0.387 nan 8.190 nan 0.000 0.440 57 F N 2.608 122.735 119.950 0.296 0.000 2.507 57 F HA 0.858 5.391 4.527 0.009 0.000 0.325 57 F C 0.336 176.420 175.800 0.473 0.000 1.116 57 F CA -0.336 57.895 58.000 0.386 0.000 0.930 57 F CB 2.097 41.357 39.000 0.432 0.000 1.146 57 F HN 0.658 nan 8.300 nan 0.000 0.447 58 A N 1.472 124.576 122.820 0.473 0.000 2.609 58 A HA 0.880 5.205 4.320 0.008 0.000 0.291 58 A C -0.967 176.749 177.584 0.221 0.000 1.096 58 A CA -0.628 51.678 52.037 0.449 0.000 0.684 58 A CB 1.385 20.606 19.000 0.368 0.000 1.282 58 A HN 0.939 nan 8.150 nan 0.000 0.412 59 G N -0.209 108.787 108.800 0.328 0.000 2.461 59 G HA2 0.718 4.683 3.960 0.008 0.000 0.323 59 G HA3 0.718 4.683 3.960 0.008 0.000 0.323 59 G C 0.015 175.113 174.900 0.330 0.000 1.229 59 G CA 0.219 45.438 45.100 0.198 0.000 0.941 59 G HN 1.573 nan 8.290 nan 0.000 0.477 60 A N 0.917 123.855 122.820 0.197 0.000 2.332 60 A HA 0.821 5.146 4.320 0.008 0.000 0.258 60 A C 1.368 179.069 177.584 0.195 0.000 1.087 60 A CA 1.067 53.211 52.037 0.177 0.000 0.802 60 A CB -0.036 19.026 19.000 0.103 0.000 1.042 60 A HN 2.645 nan 8.150 nan 0.000 0.489 61 G N 0.850 109.758 108.800 0.180 0.000 2.514 61 G HA2 -0.271 3.694 3.960 0.008 0.000 0.265 61 G HA3 -0.271 3.694 3.960 0.008 0.000 0.265 61 G C 0.719 175.794 174.900 0.291 0.000 1.150 61 G CA 0.545 45.744 45.100 0.166 0.000 0.959 61 G HN 0.881 nan 8.290 nan 0.000 0.556 62 R N 1.634 122.232 120.500 0.165 0.000 2.280 62 R HA 0.169 4.514 4.340 0.008 0.000 0.195 62 R C 0.880 177.074 176.300 -0.176 0.000 0.935 62 R CA 0.963 57.128 56.100 0.108 0.000 1.033 62 R CB 0.001 30.333 30.300 0.053 0.000 0.964 62 R HN 0.759 nan 8.270 nan 0.000 0.489 63 N N -1.598 116.896 118.700 -0.342 0.000 3.039 63 N HA -0.031 4.714 4.740 0.008 0.000 0.257 63 N C -0.137 175.200 175.510 -0.287 0.000 1.497 63 N CA -0.779 51.923 53.050 -0.580 0.000 0.861 63 N CB 0.168 38.542 38.487 -0.188 0.000 1.479 63 N HN -0.187 nan 8.380 nan 0.000 0.547 64 F N 0.590 120.416 119.950 -0.207 0.000 2.037 64 F HA 0.338 4.870 4.527 0.008 0.000 0.291 64 F C 0.698 176.550 175.800 0.087 0.000 1.137 64 F CA 1.720 59.761 58.000 0.068 0.000 1.178 64 F CB -0.050 39.014 39.000 0.106 0.000 0.995 64 F HN 0.641 nan 8.300 nan 0.000 0.472 65 S N -1.600 114.225 115.700 0.207 0.000 2.542 65 S HA 0.561 5.036 4.470 0.008 0.000 0.276 65 S C -0.229 174.509 174.600 0.231 0.000 1.148 65 S CA -0.341 57.935 58.200 0.127 0.000 0.886 65 S CB 1.079 64.306 63.200 0.044 0.000 1.109 65 S HN 0.528 nan 8.310 nan 0.000 0.458 66 A N 2.691 125.647 122.820 0.226 0.000 2.302 66 A HA 0.627 4.952 4.320 0.008 0.000 0.219 66 A C 1.508 179.284 177.584 0.319 0.000 1.243 66 A CA 0.898 53.148 52.037 0.354 0.000 0.856 66 A CB -1.485 17.671 19.000 0.260 0.000 0.893 66 A HN 2.322 nan 8.150 nan 0.000 0.491 67 G N -0.558 108.391 108.800 0.249 0.000 2.562 67 G HA2 -0.200 3.765 3.960 0.008 0.000 0.250 67 G HA3 -0.200 3.765 3.960 0.008 0.000 0.250 67 G C -0.043 174.946 174.900 0.148 0.000 1.269 67 G CA -0.157 45.086 45.100 0.238 0.000 0.919 67 G HN 1.015 nan 8.290 nan 0.000 0.574 68 F N 2.111 122.027 119.950 -0.056 0.000 2.623 68 F HA 0.329 4.862 4.527 0.010 0.000 0.383 68 F C 0.922 176.427 175.800 -0.491 0.000 1.077 68 F CA 0.753 58.560 58.000 -0.323 0.000 1.268 68 F CB 0.566 39.232 39.000 -0.557 0.000 1.053 68 F HN 0.479 nan 8.300 nan 0.000 0.571 69 D N 6.023 125.968 120.400 -0.758 0.000 2.344 69 D HA 0.016 4.661 4.640 0.008 0.000 0.253 69 D C 0.351 176.358 176.300 -0.489 0.000 1.255 69 D CA 0.143 53.860 54.000 -0.472 0.000 0.894 69 D CB -0.010 40.582 40.800 -0.347 0.000 1.067 69 D HN 0.418 nan 8.370 nan 0.000 0.492 70 F N 1.142 121.118 119.950 0.042 0.000 2.797 70 F HA 0.041 4.572 4.527 0.007 0.000 0.302 70 F C 1.481 177.388 175.800 0.178 0.000 1.130 70 F CA 0.009 58.092 58.000 0.139 0.000 1.387 70 F CB -0.261 38.744 39.000 0.008 0.000 1.107 70 F HN 0.128 nan 8.300 nan 0.000 0.577 71 T N 2.180 116.847 114.554 0.188 0.000 2.822 71 T HA -0.091 4.264 4.350 0.008 0.000 0.288 71 T C 0.271 175.042 174.700 0.119 0.000 0.991 71 T CA 0.364 62.539 62.100 0.126 0.000 1.176 71 T CB -0.109 68.782 68.868 0.039 0.000 0.951 71 T HN 0.268 nan 8.240 nan 0.000 0.526 72 D N 0.953 121.413 120.400 0.101 0.000 2.911 72 D HA -0.229 4.416 4.640 0.008 0.000 0.227 72 D C 0.800 177.115 176.300 0.025 0.000 1.164 72 D CA 1.112 55.123 54.000 0.019 0.000 0.782 72 D CB -1.506 39.294 40.800 0.001 0.000 1.094 72 D HN 0.974 nan 8.370 nan 0.000 0.425 73 Y N 0.064 120.416 120.300 0.086 0.000 2.403 73 Y HA -0.070 4.483 4.550 0.006 0.000 0.291 73 Y C 1.832 177.771 175.900 0.066 0.000 1.143 73 Y CA 1.474 59.647 58.100 0.120 0.000 1.257 73 Y CB -0.416 38.182 38.460 0.230 0.000 0.984 73 Y HN -0.026 nan 8.280 nan 0.000 0.550 74 E N 0.698 120.398 120.200 -0.833 0.000 2.268 74 E HA -0.094 4.261 4.350 0.008 0.000 0.195 74 E C 1.961 178.412 176.600 -0.248 0.000 0.995 74 E CA 1.649 57.664 56.400 -0.642 0.000 0.836 74 E CB -0.311 29.045 29.700 -0.573 0.000 0.763 74 E HN 0.689 nan 8.360 nan 0.000 0.491 75 T N -2.011 112.449 114.554 -0.156 0.000 3.107 75 T HA 0.080 4.435 4.350 0.008 0.000 0.249 75 T C 0.593 175.282 174.700 -0.018 0.000 1.096 75 T CA -0.271 61.788 62.100 -0.069 0.000 1.012 75 T CB 0.090 68.927 68.868 -0.050 0.000 0.977 75 T HN -0.069 nan 8.240 nan 0.000 0.527 76 Q N 2.065 121.870 119.800 0.008 0.000 2.226 76 Q HA 0.526 4.871 4.340 0.008 0.000 0.256 76 Q C -0.029 176.017 176.000 0.076 0.000 0.962 76 Q CA -0.654 55.187 55.803 0.063 0.000 0.887 76 Q CB 1.848 30.658 28.738 0.121 0.000 1.282 76 Q HN 0.493 nan 8.270 nan 0.000 0.449 77 S N 0.569 116.320 115.700 0.084 0.000 2.624 77 S HA 0.083 4.558 4.470 0.008 0.000 0.263 77 S C 0.929 175.612 174.600 0.138 0.000 1.287 77 S CA -0.604 57.650 58.200 0.089 0.000 0.990 77 S CB 0.878 64.121 63.200 0.072 0.000 0.950 77 S HN 0.570 nan 8.310 nan 0.000 0.561 78 E N 1.393 121.679 120.200 0.144 0.000 2.085 78 E HA -0.122 4.233 4.350 0.008 0.000 0.194 78 E C 2.128 178.841 176.600 0.189 0.000 0.994 78 E CA 1.502 58.025 56.400 0.205 0.000 0.801 78 E CB -1.031 28.774 29.700 0.176 0.000 0.743 78 E HN 0.891 nan 8.360 nan 0.000 0.453 79 G N 1.915 110.790 108.800 0.125 0.000 2.418 79 G HA2 -0.251 3.714 3.960 0.008 0.000 0.217 79 G HA3 -0.251 3.714 3.960 0.008 0.000 0.217 79 G C 1.212 176.181 174.900 0.115 0.000 1.158 79 G CA 0.850 46.008 45.100 0.098 0.000 0.771 79 G HN 0.129 nan 8.290 nan 0.000 0.545 80 D N 0.675 121.150 120.400 0.125 0.000 2.116 80 D HA -0.101 4.544 4.640 0.008 0.000 0.193 80 D C 2.632 179.053 176.300 0.202 0.000 0.998 80 D CA 0.663 54.746 54.000 0.137 0.000 0.836 80 D CB -0.278 40.598 40.800 0.127 0.000 0.951 80 D HN 0.308 nan 8.370 nan 0.000 0.449 81 L N 0.079 121.459 121.223 0.262 0.000 2.056 81 L HA -0.123 4.222 4.340 0.008 0.000 0.207 81 L C 2.469 179.525 176.870 0.310 0.000 1.078 81 L CA 0.303 55.363 54.840 0.366 0.000 0.749 81 L CB -0.386 41.911 42.059 0.397 0.000 0.901 81 L HN 0.067 nan 8.230 nan 0.000 0.433 82 L N 0.266 121.616 121.223 0.211 0.000 1.989 82 L HA -0.241 4.104 4.340 0.008 0.000 0.211 82 L C 2.395 179.313 176.870 0.080 0.000 1.071 82 L CA 1.761 56.637 54.840 0.061 0.000 0.749 82 L CB -0.612 41.446 42.059 -0.001 0.000 0.890 82 L HN 0.138 nan 8.230 nan 0.000 0.431 83 L N -0.263 121.021 121.223 0.101 0.000 2.012 83 L HA -0.208 4.137 4.340 0.008 0.000 0.210 83 L C 2.678 179.619 176.870 0.119 0.000 1.073 83 L CA 1.794 56.687 54.840 0.089 0.000 0.748 83 L CB -0.654 41.452 42.059 0.079 0.000 0.891 83 L HN 0.263 nan 8.230 nan 0.000 0.431 84 R N -1.501 119.111 120.500 0.187 0.000 2.096 84 R HA -0.132 4.213 4.340 0.008 0.000 0.235 84 R C 2.181 178.643 176.300 0.270 0.000 1.127 84 R CA 1.679 57.924 56.100 0.242 0.000 0.968 84 R CB -0.358 30.163 30.300 0.368 0.000 0.861 84 R HN 0.356 nan 8.270 nan 0.000 0.440 85 M N 0.055 119.802 119.600 0.245 0.000 2.132 85 M HA -0.115 4.370 4.480 0.008 0.000 0.263 85 M C 2.341 178.694 176.300 0.089 0.000 1.065 85 M CA 1.370 56.760 55.300 0.150 0.000 1.122 85 M CB -0.562 32.072 32.600 0.057 0.000 1.365 85 M HN -0.004 nan 8.290 nan 0.000 0.411 86 V N 0.364 120.315 119.914 0.061 0.000 2.332 86 V HA -0.273 3.852 4.120 0.008 0.000 0.248 86 V C 2.597 178.719 176.094 0.046 0.000 1.055 86 V CA 1.546 63.869 62.300 0.037 0.000 1.038 86 V CB -0.717 31.121 31.823 0.024 0.000 0.651 86 V HN 0.380 nan 8.190 nan 0.000 0.450 87 R N -0.368 120.169 120.500 0.063 0.000 2.096 87 R HA -0.010 4.335 4.340 0.008 0.000 0.235 87 R C 2.151 178.484 176.300 0.055 0.000 1.127 87 R CA 1.394 57.526 56.100 0.054 0.000 0.968 87 R CB -0.810 29.523 30.300 0.056 0.000 0.861 87 R HN 0.474 nan 8.270 nan 0.000 0.440 88 I N 0.748 121.367 120.570 0.082 0.000 2.179 88 I HA -0.272 3.903 4.170 0.008 0.000 0.242 88 I C 2.458 178.608 176.117 0.055 0.000 1.088 88 I CA 1.430 62.779 61.300 0.081 0.000 1.357 88 I CB -0.219 37.862 38.000 0.134 0.000 1.051 88 I HN 0.099 nan 8.210 nan 0.000 0.409 89 E N 1.039 121.269 120.200 0.051 0.000 2.106 89 E HA -0.208 4.146 4.350 0.008 0.000 0.192 89 E C 2.183 178.794 176.600 0.019 0.000 0.984 89 E CA 1.525 57.946 56.400 0.035 0.000 0.806 89 E CB -0.167 29.551 29.700 0.029 0.000 0.750 89 E HN 0.349 nan 8.360 nan 0.000 0.458 90 M N -0.390 119.220 119.600 0.017 0.000 2.117 90 M HA -0.124 4.361 4.480 0.008 0.000 0.262 90 M C 2.147 178.444 176.300 -0.006 0.000 1.065 90 M CA 1.149 56.452 55.300 0.004 0.000 1.114 90 M CB -0.323 32.281 32.600 0.006 0.000 1.361 90 M HN 0.249 nan 8.290 nan 0.000 0.408 91 L N 0.918 122.140 121.223 -0.001 0.000 1.994 91 L HA -0.172 4.173 4.340 0.008 0.000 0.208 91 L C 2.097 178.943 176.870 -0.041 0.000 1.071 91 L CA 1.867 56.696 54.840 -0.019 0.000 0.745 91 L CB -0.718 41.334 42.059 -0.011 0.000 0.892 91 L HN 0.246 nan 8.230 nan 0.000 0.431 92 L N -0.840 120.368 121.223 -0.024 0.000 2.043 92 L HA -0.284 4.061 4.340 0.008 0.000 0.212 92 L C 2.706 179.555 176.870 -0.035 0.000 1.075 92 L CA 1.769 56.591 54.840 -0.031 0.000 0.752 92 L CB -0.784 41.282 42.059 0.011 0.000 0.891 92 L HN 0.446 nan 8.230 nan 0.000 0.432 93 Q N -0.395 119.393 119.800 -0.020 0.000 2.124 93 Q HA -0.193 4.152 4.340 0.008 0.000 0.202 93 Q C 2.382 178.360 176.000 -0.036 0.000 0.977 93 Q CA 1.269 57.057 55.803 -0.025 0.000 0.850 93 Q CB -0.058 28.671 28.738 -0.015 0.000 0.901 93 Q HN 0.441 nan 8.270 nan 0.000 0.429 94 R N -0.250 120.226 120.500 -0.040 0.000 2.081 94 R HA -0.117 4.228 4.340 0.008 0.000 0.235 94 R C 2.292 178.574 176.300 -0.030 0.000 1.131 94 R CA 1.308 57.382 56.100 -0.043 0.000 0.960 94 R CB -0.205 30.067 30.300 -0.047 0.000 0.856 94 R HN 0.081 nan 8.270 nan 0.000 0.436 95 V N 0.559 120.439 119.914 -0.056 0.000 2.323 95 V HA -0.177 3.948 4.120 0.008 0.000 0.244 95 V C 2.355 178.412 176.094 -0.062 0.000 1.041 95 V CA 1.857 64.114 62.300 -0.071 0.000 1.025 95 V CB -0.662 31.029 31.823 -0.220 0.000 0.656 95 V HN 0.411 nan 8.190 nan 0.000 0.451 96 A N 0.600 123.378 122.820 -0.070 0.000 1.908 96 A HA -0.116 4.209 4.320 0.008 0.000 0.218 96 A C 2.166 179.715 177.584 -0.059 0.000 1.181 96 A CA 1.993 53.990 52.037 -0.067 0.000 0.627 96 A CB -0.998 17.970 19.000 -0.053 0.000 0.818 96 A HN 0.584 nan 8.150 nan 0.000 0.445 97 G N -0.806 107.972 108.800 -0.037 0.000 3.233 97 G HA2 0.293 4.258 3.960 0.008 0.000 0.227 97 G HA3 0.293 4.258 3.960 0.008 0.000 0.227 97 G C 0.539 175.459 174.900 0.034 0.000 1.175 97 G CA 0.636 45.727 45.100 -0.014 0.000 0.781 97 G HN 0.453 nan 8.290 nan 0.000 0.542 98 S N 0.962 116.685 115.700 0.038 0.000 2.546 98 S HA 0.166 4.641 4.470 0.008 0.000 0.290 98 S C -0.733 173.968 174.600 0.168 0.000 1.290 98 S CA -0.835 57.426 58.200 0.102 0.000 1.069 98 S CB 1.340 64.590 63.200 0.084 0.000 0.846 98 S HN 0.056 nan 8.310 nan 0.000 0.495 99 P HA 0.032 nan 4.420 nan 0.000 0.223 99 P C -0.038 177.363 177.300 0.169 0.000 1.151 99 P CA 0.459 63.649 63.100 0.150 0.000 0.787 99 P CB 0.041 31.736 31.700 -0.008 0.000 0.788 100 S N 0.235 116.006 115.700 0.118 0.000 2.585 100 S HA 0.199 4.674 4.470 0.008 0.000 0.273 100 S C 0.168 174.873 174.600 0.175 0.000 1.339 100 S CA -0.555 57.699 58.200 0.090 0.000 1.028 100 S CB 0.081 63.291 63.200 0.018 0.000 0.906 100 S HN -0.050 nan 8.310 nan 0.000 0.528 101 L N 2.907 124.205 121.223 0.126 0.000 2.456 101 L HA 0.360 4.705 4.340 0.008 0.000 0.272 101 L C 0.396 177.223 176.870 -0.072 0.000 1.189 101 L CA 0.640 55.465 54.840 -0.025 0.000 0.846 101 L CB 0.294 42.258 42.059 -0.158 0.000 1.111 101 L HN 0.845 nan 8.230 nan 0.000 0.475 102 T N 3.361 117.859 114.554 -0.093 0.000 2.861 102 T HA 0.650 5.005 4.350 0.008 0.000 0.287 102 T C -0.892 173.819 174.700 0.018 0.000 1.003 102 T CA -0.762 61.358 62.100 0.034 0.000 0.977 102 T CB 1.487 70.414 68.868 0.099 0.000 0.996 102 T HN 0.611 nan 8.240 nan 0.000 0.448 103 L N 2.219 123.507 121.223 0.109 0.000 2.409 103 L HA 0.893 5.237 4.340 0.008 0.000 0.272 103 L C -0.889 176.094 176.870 0.189 0.000 0.980 103 L CA -0.754 54.162 54.840 0.127 0.000 0.826 103 L CB 1.474 43.578 42.059 0.075 0.000 1.268 103 L HN 1.127 nan 8.230 nan 0.000 0.407 104 A N 5.691 128.536 122.820 0.043 0.000 2.365 104 A HA 0.867 5.192 4.320 0.008 0.000 0.318 104 A C -1.545 176.056 177.584 0.029 0.000 1.091 104 A CA -0.499 51.571 52.037 0.055 0.000 0.763 104 A CB 1.192 20.013 19.000 -0.297 0.000 1.248 104 A HN 0.698 nan 8.150 nan 0.000 0.442 105 L N 2.029 123.313 121.223 0.101 0.000 2.372 105 L HA 0.670 5.015 4.340 0.008 0.000 0.273 105 L C 0.211 177.103 176.870 0.036 0.000 0.989 105 L CA -0.354 54.298 54.840 -0.313 0.000 0.841 105 L CB 1.785 43.133 42.059 -1.185 0.000 1.225 105 L HN 0.807 nan 8.230 nan 0.000 0.414 106 A N 2.840 125.808 122.820 0.247 0.000 2.340 106 A HA 0.893 5.218 4.320 0.008 0.000 0.331 106 A C -0.891 177.033 177.584 0.566 0.000 1.140 106 A CA -0.393 51.803 52.037 0.266 0.000 0.801 106 A CB 0.839 19.582 19.000 -0.429 0.000 1.234 106 A HN 0.823 nan 8.150 nan 0.000 0.469 107 H N -0.278 118.982 119.070 0.317 0.000 2.966 107 H HA 0.745 5.306 4.556 0.009 0.000 0.330 107 H C 0.378 175.714 175.328 0.014 0.000 1.292 107 H CA -0.379 55.776 56.048 0.180 0.000 1.127 107 H CB 0.480 30.376 29.762 0.225 0.000 1.863 107 H HN 2.016 nan 8.280 nan 0.000 0.543 108 G N 0.875 109.619 108.800 -0.094 0.000 2.578 108 G HA2 -0.281 3.684 3.960 0.008 0.000 0.275 108 G HA3 -0.281 3.684 3.960 0.008 0.000 0.275 108 G C -0.646 174.083 174.900 -0.285 0.000 1.271 108 G CA 0.119 45.112 45.100 -0.178 0.000 0.941 108 G HN 0.861 nan 8.290 nan 0.000 0.564 109 R N 1.146 121.505 120.500 -0.234 0.000 2.255 109 R HA 0.441 4.786 4.340 0.008 0.000 0.326 109 R C -0.336 175.734 176.300 -0.383 0.000 0.986 109 R CA -0.653 55.240 56.100 -0.346 0.000 0.847 109 R CB 0.895 31.110 30.300 -0.141 0.000 1.111 109 R HN 0.535 nan 8.270 nan 0.000 0.452 110 N N 3.152 121.447 118.700 -0.674 0.000 2.272 110 N HA 0.466 5.211 4.740 0.008 0.000 0.305 110 N C -1.149 174.017 175.510 -0.573 0.000 1.103 110 N CA -0.345 52.469 53.050 -0.393 0.000 0.791 110 N CB 1.944 40.282 38.487 -0.248 0.000 1.356 110 N HN 0.233 nan 8.380 nan 0.000 0.486 111 F N -0.352 119.653 119.950 0.092 0.000 2.588 111 F HA 0.497 5.029 4.527 0.008 0.000 0.310 111 F C 1.206 177.103 175.800 0.161 0.000 1.082 111 F CA -0.220 57.851 58.000 0.118 0.000 0.929 111 F CB 1.754 40.844 39.000 0.150 0.000 1.254 111 F HN 0.668 nan 8.300 nan 0.000 0.455 112 G N 1.623 110.614 108.800 0.320 0.000 2.651 112 G HA2 -0.316 3.649 3.960 0.008 0.000 0.315 112 G HA3 -0.316 3.649 3.960 0.008 0.000 0.315 112 G C 1.256 176.285 174.900 0.216 0.000 1.258 112 G CA 0.861 46.111 45.100 0.248 0.000 1.002 112 G HN 1.362 nan 8.290 nan 0.000 0.551 113 A N -0.028 122.931 122.820 0.231 0.000 2.076 113 A HA 0.222 4.546 4.320 0.008 0.000 0.220 113 A C 2.873 180.601 177.584 0.239 0.000 1.160 113 A CA 2.534 54.695 52.037 0.206 0.000 0.653 113 A CB -1.099 18.023 19.000 0.204 0.000 0.801 113 A HN 2.100 nan 8.150 nan 0.000 0.455 114 G N -0.436 108.534 108.800 0.283 0.000 2.421 114 G HA2 -0.122 3.843 3.960 0.008 0.000 0.216 114 G HA3 -0.122 3.843 3.960 0.008 0.000 0.216 114 G C 1.486 176.663 174.900 0.462 0.000 1.171 114 G CA 1.228 46.556 45.100 0.380 0.000 0.775 114 G HN 0.329 nan 8.290 nan 0.000 0.543 115 V N 1.541 121.657 119.914 0.338 0.000 2.407 115 V HA -0.155 3.970 4.120 0.008 0.000 0.248 115 V C 2.502 178.822 176.094 0.376 0.000 1.055 115 V CA 2.075 64.583 62.300 0.346 0.000 1.049 115 V CB -0.392 31.558 31.823 0.212 0.000 0.662 115 V HN 0.307 nan 8.190 nan 0.000 0.455 116 D N -0.077 120.483 120.400 0.267 0.000 2.144 116 D HA -0.135 4.510 4.640 0.008 0.000 0.200 116 D C 2.033 178.450 176.300 0.194 0.000 0.978 116 D CA 1.060 55.190 54.000 0.217 0.000 0.833 116 D CB -0.143 40.745 40.800 0.147 0.000 0.961 116 D HN 0.362 nan 8.370 nan 0.000 0.470 117 L N 0.340 121.698 121.223 0.226 0.000 2.017 117 L HA -0.129 4.216 4.340 0.008 0.000 0.208 117 L C 2.159 179.105 176.870 0.126 0.000 1.073 117 L CA 1.370 56.303 54.840 0.157 0.000 0.745 117 L CB -0.887 41.318 42.059 0.243 0.000 0.894 117 L HN -0.082 nan 8.230 nan 0.000 0.432 118 F N 0.506 120.474 119.950 0.031 0.000 2.065 118 F HA -0.285 4.247 4.527 0.008 0.000 0.298 118 F C 2.343 178.015 175.800 -0.214 0.000 1.112 118 F CA 2.028 59.861 58.000 -0.279 0.000 1.212 118 F CB -0.686 38.047 39.000 -0.446 0.000 0.975 118 F HN 0.170 nan 8.300 nan 0.000 0.476 119 A N 0.201 123.059 122.820 0.062 0.000 1.978 119 A HA -0.099 4.226 4.320 0.008 0.000 0.220 119 A C 2.307 179.839 177.584 -0.087 0.000 1.170 119 A CA 1.686 53.729 52.037 0.010 0.000 0.636 119 A CB -1.548 17.702 19.000 0.417 0.000 0.810 119 A HN 0.533 nan 8.150 nan 0.000 0.448 120 A N -1.457 121.319 122.820 -0.073 0.000 2.121 120 A HA 0.088 4.413 4.320 0.008 0.000 0.218 120 A C 1.132 178.621 177.584 -0.159 0.000 1.154 120 A CA 0.819 52.797 52.037 -0.098 0.000 0.679 120 A CB -0.874 18.064 19.000 -0.102 0.000 0.795 120 A HN 0.523 nan 8.150 nan 0.000 0.458 121 C N 0.190 119.350 119.300 -0.232 0.000 2.466 121 C HA 0.359 4.824 4.460 0.008 0.000 0.379 121 C C 1.691 176.561 174.990 -0.200 0.000 1.251 121 C CA -0.796 58.102 59.018 -0.199 0.000 2.263 121 C CB 1.051 28.676 27.740 -0.192 0.000 2.511 121 C HN 0.467 nan 8.230 nan 0.000 0.573 122 K N 0.795 121.133 120.400 -0.104 0.000 2.076 122 K HA -0.013 4.312 4.320 0.008 0.000 0.204 122 K C -0.056 176.597 176.600 0.090 0.000 1.051 122 K CA 1.082 57.346 56.287 -0.037 0.000 0.949 122 K CB -0.044 32.438 32.500 -0.030 0.000 0.726 122 K HN 0.671 nan 8.250 nan 0.000 0.443 123 W N 2.210 123.401 121.300 -0.181 0.000 2.335 123 W HA 0.337 5.002 4.660 0.008 0.000 0.307 123 W C -0.083 176.271 176.519 -0.275 0.000 1.117 123 W CA -0.610 56.646 57.345 -0.148 0.000 1.228 123 W CB 0.685 30.170 29.460 0.042 0.000 1.240 123 W HN -0.165 nan 8.180 nan 0.000 0.468 124 R N 3.410 123.712 120.500 -0.331 0.000 2.451 124 R HA 0.481 4.825 4.340 0.008 0.000 0.307 124 R C -1.511 174.528 176.300 -0.435 0.000 0.965 124 R CA -0.848 54.891 56.100 -0.602 0.000 0.865 124 R CB 1.722 31.432 30.300 -0.982 0.000 1.174 124 R HN 0.401 nan 8.270 nan 0.000 0.455 125 Y N 1.129 121.440 120.300 0.020 0.000 2.512 125 Y HA 0.547 5.102 4.550 0.008 0.000 0.348 125 Y C 0.086 176.197 175.900 0.352 0.000 0.990 125 Y CA -0.682 57.514 58.100 0.160 0.000 1.033 125 Y CB 2.058 40.546 38.460 0.047 0.000 1.259 125 Y HN 0.671 nan 8.280 nan 0.000 0.461 126 C N -1.131 118.488 119.300 0.531 0.000 3.171 126 C HA 0.824 5.289 4.460 0.008 0.000 0.308 126 C C 0.156 175.449 174.990 0.505 0.000 1.334 126 C CA -0.908 58.418 59.018 0.512 0.000 1.473 126 C CB 0.902 28.904 27.740 0.437 0.000 1.866 126 C HN 0.996 nan 8.230 nan 0.000 0.465 127 T N -0.629 114.215 114.554 0.483 0.000 2.903 127 T HA 0.320 4.675 4.350 0.008 0.000 0.314 127 T C -1.239 173.583 174.700 0.204 0.000 1.078 127 T CA -0.326 61.955 62.100 0.301 0.000 1.114 127 T CB 0.277 69.259 68.868 0.191 0.000 0.987 127 T HN 0.723 nan 8.240 nan 0.000 0.548 128 P HA -0.070 nan 4.420 nan 0.000 0.221 128 P C 0.614 177.962 177.300 0.080 0.000 1.145 128 P CA 1.062 64.233 63.100 0.119 0.000 0.795 128 P CB 0.056 31.811 31.700 0.093 0.000 0.775 129 E N -0.676 119.557 120.200 0.055 0.000 2.474 129 E HA 0.259 4.614 4.350 0.008 0.000 0.195 129 E C 0.873 177.448 176.600 -0.042 0.000 1.039 129 E CA -0.207 56.202 56.400 0.014 0.000 0.881 129 E CB -0.296 29.410 29.700 0.011 0.000 0.970 129 E HN 0.186 nan 8.360 nan 0.000 0.486 130 A N 0.946 123.733 122.820 -0.055 0.000 2.445 130 A HA 0.587 4.912 4.320 0.008 0.000 0.242 130 A C 0.704 178.026 177.584 -0.437 0.000 1.075 130 A CA 0.485 52.365 52.037 -0.261 0.000 0.777 130 A CB 0.347 19.176 19.000 -0.285 0.000 1.013 130 A HN 0.221 nan 8.150 nan 0.000 0.493 131 G N -0.486 107.885 108.800 -0.715 0.000 2.574 131 G HA2 0.689 4.654 3.960 0.008 0.000 0.299 131 G HA3 0.689 4.654 3.960 0.008 0.000 0.299 131 G C -1.214 172.946 174.900 -1.232 0.000 1.298 131 G CA -0.563 44.089 45.100 -0.748 0.000 0.952 131 G HN 0.493 nan 8.290 nan 0.000 0.477 132 F N -0.465 119.035 119.950 -0.749 0.000 2.588 132 F HA 0.774 5.306 4.527 0.008 0.000 0.310 132 F C 0.220 175.528 175.800 -0.819 0.000 1.082 132 F CA -0.936 56.516 58.000 -0.913 0.000 0.929 132 F CB 2.961 41.164 39.000 -1.328 0.000 1.254 132 F HN 0.435 nan 8.300 nan 0.000 0.455 133 R N 2.507 122.781 120.500 -0.377 0.000 2.566 133 R HA 0.596 4.941 4.340 0.008 0.000 0.271 133 R C -1.971 174.335 176.300 0.011 0.000 1.071 133 R CA -0.647 55.380 56.100 -0.122 0.000 0.915 133 R CB 1.828 32.121 30.300 -0.010 0.000 1.228 133 R HN 0.871 nan 8.270 nan 0.000 0.449 134 M N 6.298 125.902 119.600 0.007 0.000 2.065 134 M HA 0.303 4.788 4.480 0.008 0.000 0.332 134 M C -1.784 174.497 176.300 -0.031 0.000 0.988 134 M CA -1.595 53.694 55.300 -0.019 0.000 0.944 134 M CB 1.946 34.453 32.600 -0.155 0.000 1.357 134 M HN 0.357 nan 8.290 nan 0.000 0.388 135 P HA 0.155 nan 4.420 nan 0.000 0.261 135 P C 1.243 178.320 177.300 -0.372 0.000 1.268 135 P CA 0.339 63.385 63.100 -0.090 0.000 0.833 135 P CB 0.281 32.006 31.700 0.041 0.000 1.231 136 G N 1.359 109.908 108.800 -0.419 0.000 2.475 136 G HA2 -0.240 3.725 3.960 0.008 0.000 0.220 136 G HA3 -0.240 3.725 3.960 0.008 0.000 0.220 136 G C 1.469 175.767 174.900 -1.003 0.000 1.125 136 G CA 0.488 45.017 45.100 -0.952 0.000 0.755 136 G HN 0.245 nan 8.290 nan 0.000 0.565 137 L N 0.026 120.953 121.223 -0.494 0.000 2.187 137 L HA -0.078 4.267 4.340 0.008 0.000 0.213 137 L C 2.751 179.457 176.870 -0.273 0.000 1.100 137 L CA 0.837 55.481 54.840 -0.325 0.000 0.765 137 L CB -0.221 41.729 42.059 -0.182 0.000 0.904 137 L HN 0.056 nan 8.230 nan 0.000 0.437 138 K N 0.559 120.787 120.400 -0.286 0.000 2.211 138 K HA -0.148 4.177 4.320 0.008 0.000 0.204 138 K C 1.304 177.907 176.600 0.005 0.000 1.047 138 K CA 1.342 57.567 56.287 -0.104 0.000 0.935 138 K CB -0.317 32.170 32.500 -0.022 0.000 0.728 138 K HN 0.503 nan 8.250 nan 0.000 0.452 139 F N -2.334 117.533 119.950 -0.139 0.000 2.772 139 F HA 0.500 5.030 4.527 0.006 0.000 0.302 139 F C 0.854 176.678 175.800 0.040 0.000 1.136 139 F CA -0.268 57.701 58.000 -0.051 0.000 1.322 139 F CB 0.157 39.092 39.000 -0.109 0.000 0.967 139 F HN 0.034 nan 8.300 nan 0.000 0.513 140 G N 1.148 109.887 108.800 -0.102 0.000 2.179 140 G HA2 -0.319 3.646 3.960 0.008 0.000 0.260 140 G HA3 -0.319 3.646 3.960 0.008 0.000 0.260 140 G C -0.263 174.566 174.900 -0.119 0.000 0.977 140 G CA 0.105 45.173 45.100 -0.054 0.000 0.641 140 G HN 0.524 nan 8.290 nan 0.000 0.533 141 L N 1.481 122.521 121.223 -0.305 0.000 2.360 141 L HA 0.618 4.963 4.340 0.008 0.000 0.276 141 L C 0.384 177.125 176.870 -0.215 0.000 1.121 141 L CA -0.342 54.350 54.840 -0.247 0.000 0.845 141 L CB 1.541 43.365 42.059 -0.391 0.000 1.143 141 L HN 0.099 nan 8.230 nan 0.000 0.452 142 V N 7.222 127.055 119.914 -0.134 0.000 2.239 142 V HA 0.370 4.495 4.120 0.008 0.000 0.267 142 V C -0.478 175.575 176.094 -0.068 0.000 1.056 142 V CA -0.423 61.817 62.300 -0.100 0.000 0.830 142 V CB 0.680 32.455 31.823 -0.081 0.000 1.090 142 V HN 0.608 nan 8.190 nan 0.000 0.459 143 L N 3.638 124.825 121.223 -0.060 0.000 2.406 143 L HA 0.876 5.221 4.340 0.008 0.000 0.272 143 L C 0.712 177.585 176.870 0.005 0.000 0.980 143 L CA 0.990 55.820 54.840 -0.017 0.000 0.831 143 L CB 1.723 43.780 42.059 -0.003 0.000 1.253 143 L HN 0.640 nan 8.230 nan 0.000 0.406 144 G N 2.319 111.141 108.800 0.037 0.000 2.184 144 G HA2 -0.379 3.586 3.960 0.008 0.000 0.264 144 G HA3 -0.379 3.586 3.960 0.008 0.000 0.264 144 G C 0.750 175.709 174.900 0.098 0.000 0.975 144 G CA 0.867 46.014 45.100 0.077 0.000 0.642 144 G HN 0.730 nan 8.290 nan 0.000 0.536 145 T N 0.199 114.783 114.554 0.050 0.000 2.652 145 T HA -0.112 4.242 4.350 0.008 0.000 0.267 145 T C 2.370 177.109 174.700 0.064 0.000 1.039 145 T CA 1.636 63.768 62.100 0.053 0.000 1.153 145 T CB -0.184 68.680 68.868 -0.008 0.000 0.863 145 T HN 0.546 nan 8.240 nan 0.000 0.428 146 R N 0.503 120.995 120.500 -0.014 0.000 2.092 146 R HA 0.100 4.445 4.340 0.008 0.000 0.231 146 R C 2.828 179.151 176.300 0.038 0.000 1.119 146 R CA 0.868 56.891 56.100 -0.127 0.000 0.970 146 R CB -0.152 29.845 30.300 -0.505 0.000 0.864 146 R HN 0.343 nan 8.270 nan 0.000 0.440 147 R N -0.363 120.247 120.500 0.182 0.000 2.096 147 R HA -0.131 4.214 4.340 0.008 0.000 0.235 147 R C 2.067 178.493 176.300 0.211 0.000 1.127 147 R CA 1.344 57.580 56.100 0.226 0.000 0.968 147 R CB -0.334 30.085 30.300 0.199 0.000 0.861 147 R HN 0.149 nan 8.270 nan 0.000 0.440 148 F N 1.954 121.942 119.950 0.064 0.000 2.102 148 F HA -0.169 4.363 4.527 0.008 0.000 0.298 148 F C 2.587 178.385 175.800 -0.004 0.000 1.105 148 F CA 1.440 59.468 58.000 0.047 0.000 1.239 148 F CB -0.297 38.697 39.000 -0.011 0.000 0.991 148 F HN -0.166 nan 8.300 nan 0.000 0.474 149 R N 0.443 120.908 120.500 -0.059 0.000 2.113 149 R HA -0.219 4.126 4.340 0.008 0.000 0.244 149 R C 1.797 178.007 176.300 -0.149 0.000 1.142 149 R CA 2.360 58.367 56.100 -0.154 0.000 0.953 149 R CB -0.797 29.456 30.300 -0.079 0.000 0.860 149 R HN 0.239 nan 8.270 nan 0.000 0.438 150 D N 0.209 120.576 120.400 -0.054 0.000 2.178 150 D HA -0.129 4.516 4.640 0.008 0.000 0.201 150 D C 1.909 178.166 176.300 -0.071 0.000 0.980 150 D CA 1.192 55.179 54.000 -0.022 0.000 0.842 150 D CB -0.080 40.766 40.800 0.077 0.000 0.948 150 D HN 0.391 nan 8.370 nan 0.000 0.472 151 I N 0.162 120.669 120.570 -0.105 0.000 2.235 151 I HA -0.159 4.016 4.170 0.008 0.000 0.241 151 I C 2.268 178.266 176.117 -0.197 0.000 1.085 151 I CA 0.781 62.012 61.300 -0.115 0.000 1.378 151 I CB 0.030 38.020 38.000 -0.017 0.000 1.076 151 I HN -0.049 nan 8.210 nan 0.000 0.415 152 V N -1.745 117.943 119.914 -0.377 0.000 3.644 152 V HA 0.541 4.666 4.120 0.008 0.000 0.267 152 V C 0.813 176.730 176.094 -0.295 0.000 1.277 152 V CA 0.232 62.292 62.300 -0.401 0.000 1.096 152 V CB -0.690 30.703 31.823 -0.716 0.000 0.828 152 V HN 0.500 nan 8.190 nan 0.000 0.446 153 G N -0.479 108.169 108.800 -0.253 0.000 2.675 153 G HA2 0.238 4.203 3.960 0.008 0.000 0.686 153 G HA3 0.238 4.203 3.960 0.008 0.000 0.686 153 G C 0.524 175.320 174.900 -0.173 0.000 1.215 153 G CA -0.347 44.650 45.100 -0.172 0.000 0.777 153 G HN 1.287 nan 8.290 nan 0.000 0.638 154 A N -0.073 122.675 122.820 -0.119 0.000 1.978 154 A HA -0.031 4.294 4.320 0.008 0.000 0.220 154 A C 2.057 179.587 177.584 -0.090 0.000 1.170 154 A CA 2.525 54.504 52.037 -0.097 0.000 0.636 154 A CB -0.371 18.587 19.000 -0.071 0.000 0.810 154 A HN 0.983 nan 8.150 nan 0.000 0.448 155 D N -1.182 119.163 120.400 -0.091 0.000 2.084 155 D HA -0.161 4.484 4.640 0.008 0.000 0.196 155 D C 1.854 178.099 176.300 -0.091 0.000 0.985 155 D CA 1.301 55.255 54.000 -0.077 0.000 0.826 155 D CB -0.079 40.679 40.800 -0.070 0.000 0.978 155 D HN 0.344 nan 8.370 nan 0.000 0.456 156 Q N 0.387 120.109 119.800 -0.131 0.000 2.124 156 Q HA -0.083 4.262 4.340 0.008 0.000 0.202 156 Q C 2.159 178.068 176.000 -0.153 0.000 0.977 156 Q CA 1.085 56.791 55.803 -0.161 0.000 0.850 156 Q CB -0.454 28.147 28.738 -0.228 0.000 0.901 156 Q HN 0.353 nan 8.270 nan 0.000 0.429 157 A N 0.809 123.524 122.820 -0.175 0.000 1.902 157 A HA -0.165 4.160 4.320 0.008 0.000 0.217 157 A C 2.127 179.725 177.584 0.022 0.000 1.181 157 A CA 1.329 53.339 52.037 -0.046 0.000 0.623 157 A CB -0.625 18.328 19.000 -0.079 0.000 0.818 157 A HN 0.337 nan 8.150 nan 0.000 0.443 158 L N -0.098 121.110 121.223 -0.025 0.000 2.046 158 L HA -0.086 4.259 4.340 0.008 0.000 0.208 158 L C 2.485 179.346 176.870 -0.015 0.000 1.077 158 L CA 2.501 57.330 54.840 -0.018 0.000 0.747 158 L CB -0.735 41.307 42.059 -0.029 0.000 0.896 158 L HN 0.282 nan 8.230 nan 0.000 0.432 159 S N -0.293 115.391 115.700 -0.027 0.000 2.359 159 S HA -0.171 4.304 4.470 0.008 0.000 0.224 159 S C 1.924 176.517 174.600 -0.011 0.000 1.035 159 S CA 2.066 60.252 58.200 -0.024 0.000 1.018 159 S CB -0.406 62.770 63.200 -0.039 0.000 0.876 159 S HN 0.487 nan 8.310 nan 0.000 0.448 160 I N 0.679 121.243 120.570 -0.010 0.000 2.296 160 I HA -0.060 4.115 4.170 0.008 0.000 0.242 160 I C 1.950 178.069 176.117 0.004 0.000 1.087 160 I CA 0.891 62.188 61.300 -0.005 0.000 1.393 160 I CB -0.215 37.746 38.000 -0.064 0.000 1.093 160 I HN 0.189 nan 8.210 nan 0.000 0.421 161 L N 0.261 121.491 121.223 0.012 0.000 2.156 161 L HA -0.027 4.318 4.340 0.008 0.000 0.208 161 L C 2.628 179.485 176.870 -0.021 0.000 1.095 161 L CA 1.205 56.033 54.840 -0.021 0.000 0.770 161 L CB -1.089 40.967 42.059 -0.005 0.000 0.914 161 L HN 0.310 nan 8.230 nan 0.000 0.439 162 G N -0.735 108.059 108.800 -0.010 0.000 2.462 162 G HA2 -0.217 3.748 3.960 0.008 0.000 0.220 162 G HA3 -0.217 3.748 3.960 0.008 0.000 0.220 162 G C 1.554 176.450 174.900 -0.007 0.000 1.121 162 G CA 1.077 46.170 45.100 -0.012 0.000 0.758 162 G HN 0.385 nan 8.290 nan 0.000 0.559 163 S N -0.225 115.477 115.700 0.002 0.000 2.539 163 S HA 0.497 4.972 4.470 0.008 0.000 0.221 163 S C 1.325 175.938 174.600 0.021 0.000 0.987 163 S CA 0.481 58.690 58.200 0.014 0.000 0.929 163 S CB 0.515 63.729 63.200 0.023 0.000 0.832 163 S HN 1.270 nan 8.310 nan 0.000 0.492 164 A N 2.397 125.219 122.820 0.005 0.000 2.640 164 A HA -0.251 4.074 4.320 0.008 0.000 0.300 164 A C 0.558 178.172 177.584 0.050 0.000 1.499 164 A CA 1.152 53.190 52.037 0.001 0.000 0.759 164 A CB -1.811 17.174 19.000 -0.027 0.000 1.048 164 A HN 0.712 nan 8.150 nan 0.000 0.450 165 R N -0.692 119.848 120.500 0.067 0.000 2.674 165 R HA 0.852 5.197 4.340 0.008 0.000 0.266 165 R C 0.339 176.727 176.300 0.147 0.000 1.016 165 R CA -0.228 55.931 56.100 0.099 0.000 1.062 165 R CB 1.136 31.488 30.300 0.086 0.000 1.142 165 R HN 1.124 nan 8.270 nan 0.000 0.517 166 A N 1.504 124.402 122.820 0.130 0.000 2.332 166 A HA 0.523 4.848 4.320 0.008 0.000 0.258 166 A C -0.543 177.178 177.584 0.229 0.000 1.087 166 A CA -0.563 51.531 52.037 0.096 0.000 0.802 166 A CB -0.072 18.942 19.000 0.024 0.000 1.042 166 A HN 0.672 nan 8.150 nan 0.000 0.489 167 F N -0.271 119.693 119.950 0.023 0.000 2.601 167 F HA 0.649 5.181 4.527 0.008 0.000 0.309 167 F C -0.560 175.321 175.800 0.135 0.000 1.089 167 F CA -1.345 56.692 58.000 0.063 0.000 0.940 167 F CB 1.248 40.274 39.000 0.044 0.000 1.273 167 F HN 0.608 nan 8.300 nan 0.000 0.450 168 D N 1.834 122.363 120.400 0.215 0.000 2.529 168 D HA 0.536 5.181 4.640 0.008 0.000 0.273 168 D C 1.030 177.495 176.300 0.275 0.000 1.197 168 D CA -0.340 53.735 54.000 0.124 0.000 1.070 168 D CB 0.776 41.622 40.800 0.078 0.000 1.134 168 D HN 0.744 nan 8.370 nan 0.000 0.590 169 A N -0.479 122.470 122.820 0.216 0.000 1.933 169 A HA -0.179 4.146 4.320 0.008 0.000 0.218 169 A C 1.780 179.516 177.584 0.255 0.000 1.175 169 A CA 2.109 54.326 52.037 0.299 0.000 0.628 169 A CB -1.152 17.976 19.000 0.212 0.000 0.814 169 A HN 0.740 nan 8.150 nan 0.000 0.444 170 D N -0.897 119.615 120.400 0.186 0.000 2.117 170 D HA -0.182 4.463 4.640 0.008 0.000 0.198 170 D C 1.983 178.378 176.300 0.159 0.000 0.982 170 D CA 1.488 55.577 54.000 0.148 0.000 0.828 170 D CB -0.066 40.798 40.800 0.107 0.000 0.967 170 D HN 0.630 nan 8.370 nan 0.000 0.464 171 E N -0.450 119.868 120.200 0.197 0.000 2.072 171 E HA -0.169 4.186 4.350 0.008 0.000 0.191 171 E C 1.995 178.722 176.600 0.213 0.000 0.985 171 E CA 0.875 57.385 56.400 0.183 0.000 0.801 171 E CB -0.142 29.687 29.700 0.214 0.000 0.750 171 E HN 0.313 nan 8.360 nan 0.000 0.452 172 A N 1.593 124.643 122.820 0.383 0.000 1.883 172 A HA -0.248 4.077 4.320 0.008 0.000 0.217 172 A C 2.222 179.961 177.584 0.258 0.000 1.186 172 A CA 1.807 54.104 52.037 0.433 0.000 0.624 172 A CB -0.648 18.692 19.000 0.566 0.000 0.822 172 A HN 0.254 nan 8.150 nan 0.000 0.444 173 R N -0.704 119.915 120.500 0.198 0.000 2.073 173 R HA -0.142 4.203 4.340 0.008 0.000 0.234 173 R C 2.480 178.815 176.300 0.059 0.000 1.134 173 R CA 1.704 57.867 56.100 0.106 0.000 0.952 173 R CB -0.291 30.070 30.300 0.102 0.000 0.850 173 R HN 0.548 nan 8.270 nan 0.000 0.433 174 R N 0.967 121.506 120.500 0.064 0.000 2.096 174 R HA -0.111 4.234 4.340 0.008 0.000 0.235 174 R C 2.148 178.447 176.300 -0.003 0.000 1.127 174 R CA 1.918 58.034 56.100 0.027 0.000 0.968 174 R CB -0.330 29.988 30.300 0.031 0.000 0.861 174 R HN 0.529 nan 8.270 nan 0.000 0.440 175 I N -3.662 116.905 120.570 -0.004 0.000 3.793 175 I HA 0.354 4.529 4.170 0.008 0.000 0.315 175 I C 0.870 176.954 176.117 -0.055 0.000 1.275 175 I CA 0.680 61.944 61.300 -0.060 0.000 1.214 175 I CB 0.577 38.500 38.000 -0.130 0.000 1.018 175 I HN 0.293 nan 8.210 nan 0.000 0.439 176 G N 1.255 110.047 108.800 -0.014 0.000 2.157 176 G HA2 -0.358 3.607 3.960 0.008 0.000 0.248 176 G HA3 -0.358 3.607 3.960 0.008 0.000 0.248 176 G C 0.517 175.414 174.900 -0.005 0.000 0.979 176 G CA 0.369 45.445 45.100 -0.039 0.000 0.650 176 G HN 0.467 nan 8.290 nan 0.000 0.529 177 F N 1.264 121.158 119.950 -0.094 0.000 2.234 177 F HA 0.332 4.864 4.527 0.008 0.000 0.299 177 F C 1.503 177.290 175.800 -0.021 0.000 1.087 177 F CA 1.632 59.608 58.000 -0.041 0.000 1.340 177 F CB 0.237 39.271 39.000 0.056 0.000 1.031 177 F HN 0.558 nan 8.300 nan 0.000 0.500 178 V N -2.035 117.870 119.914 -0.014 0.000 2.769 178 V HA 0.462 4.587 4.120 0.008 0.000 0.312 178 V C 0.899 176.854 176.094 -0.232 0.000 1.061 178 V CA -0.988 61.222 62.300 -0.151 0.000 0.931 178 V CB 1.817 33.677 31.823 0.062 0.000 1.010 178 V HN 0.095 nan 8.190 nan 0.000 0.433 179 R N 1.075 121.285 120.500 -0.483 0.000 2.081 179 R HA 0.130 4.475 4.340 0.008 0.000 0.235 179 R C 0.440 176.547 176.300 -0.321 0.000 1.131 179 R CA 1.887 57.688 56.100 -0.499 0.000 0.960 179 R CB 0.067 29.863 30.300 -0.841 0.000 0.856 179 R HN 0.953 nan 8.270 nan 0.000 0.436 180 D N -3.150 117.061 120.400 -0.315 0.000 2.764 180 D HA 0.148 4.793 4.640 0.008 0.000 0.293 180 D C -1.322 175.103 176.300 0.208 0.000 1.287 180 D CA -0.586 53.428 54.000 0.024 0.000 0.768 180 D CB 1.476 42.374 40.800 0.162 0.000 1.288 180 D HN -0.051 nan 8.370 nan 0.000 0.426 181 C N 0.837 120.285 119.300 0.246 0.000 2.398 181 C HA 0.967 5.432 4.460 0.008 0.000 0.364 181 C C 0.145 175.336 174.990 0.336 0.000 1.219 181 C CA -0.152 59.047 59.018 0.301 0.000 2.312 181 C CB 0.435 28.307 27.740 0.220 0.000 2.428 181 C HN 0.554 nan 8.230 nan 0.000 0.564 182 A N 1.407 124.459 122.820 0.388 0.000 2.491 182 A HA 0.722 5.047 4.320 0.008 0.000 0.293 182 A C -0.457 177.335 177.584 0.346 0.000 1.047 182 A CA -0.118 52.136 52.037 0.362 0.000 0.735 182 A CB 0.386 19.633 19.000 0.412 0.000 1.281 182 A HN 1.481 nan 8.150 nan 0.000 0.398 183 A N 1.396 124.281 122.820 0.109 0.000 2.483 183 A HA 0.394 4.719 4.320 0.008 0.000 0.238 183 A C 1.025 178.332 177.584 -0.462 0.000 1.070 183 A CA 0.302 52.275 52.037 -0.107 0.000 0.770 183 A CB 0.006 18.955 19.000 -0.085 0.000 1.008 183 A HN 0.931 nan 8.150 nan 0.000 0.497 184 Q N 1.163 120.449 119.800 -0.857 0.000 2.197 184 Q HA -0.254 4.091 4.340 0.008 0.000 0.207 184 Q C 2.274 177.862 176.000 -0.685 0.000 0.984 184 Q CA 1.729 56.671 55.803 -1.435 0.000 0.869 184 Q CB -0.342 27.734 28.738 -1.102 0.000 0.906 184 Q HN 0.921 nan 8.270 nan 0.000 0.426 185 A N 0.940 123.545 122.820 -0.357 0.000 2.019 185 A HA -0.216 4.109 4.320 0.008 0.000 0.219 185 A C 1.759 179.306 177.584 -0.062 0.000 1.164 185 A CA 1.292 53.233 52.037 -0.160 0.000 0.644 185 A CB -0.249 18.686 19.000 -0.109 0.000 0.805 185 A HN 0.378 nan 8.150 nan 0.000 0.449 186 Q N -1.764 118.014 119.800 -0.036 0.000 2.403 186 Q HA -0.068 4.277 4.340 0.008 0.000 0.203 186 Q C 1.357 177.505 176.000 0.247 0.000 0.932 186 Q CA 0.159 56.017 55.803 0.091 0.000 0.945 186 Q CB -0.007 28.793 28.738 0.103 0.000 1.045 186 Q HN 0.854 nan 8.270 nan 0.000 0.511 187 W N 1.112 122.410 121.300 -0.004 0.000 2.379 187 W HA -0.021 4.644 4.660 0.008 0.000 0.307 187 W C -0.769 175.754 176.519 0.007 0.000 1.200 187 W CA 0.337 57.685 57.345 0.006 0.000 1.297 187 W CB -1.971 27.511 29.460 0.035 0.000 1.140 187 W HN 0.159 nan 8.180 nan 0.000 0.507 188 P HA -0.168 nan 4.420 nan 0.000 0.217 188 P C 1.624 178.979 177.300 0.092 0.000 1.148 188 P CA 3.053 66.231 63.100 0.130 0.000 0.828 188 P CB -0.274 31.480 31.700 0.089 0.000 0.783 189 A N -0.940 121.934 122.820 0.090 0.000 1.930 189 A HA -0.121 4.204 4.320 0.008 0.000 0.217 189 A C 2.203 179.824 177.584 0.061 0.000 1.175 189 A CA 1.129 53.206 52.037 0.065 0.000 0.627 189 A CB -1.525 17.510 19.000 0.057 0.000 0.815 189 A HN 0.117 nan 8.150 nan 0.000 0.443 190 L N -0.474 120.781 121.223 0.054 0.000 2.046 190 L HA -0.177 4.167 4.340 0.008 0.000 0.208 190 L C 2.454 179.359 176.870 0.059 0.000 1.077 190 L CA 1.212 56.059 54.840 0.012 0.000 0.747 190 L CB -0.421 41.554 42.059 -0.139 0.000 0.896 190 L HN 0.402 nan 8.230 nan 0.000 0.432 191 I N -0.232 120.363 120.570 0.041 0.000 2.163 191 I HA -0.341 3.834 4.170 0.008 0.000 0.243 191 I C 2.080 178.199 176.117 0.003 0.000 1.085 191 I CA 1.330 62.641 61.300 0.018 0.000 1.347 191 I CB -0.430 37.591 38.000 0.035 0.000 1.044 191 I HN 0.294 nan 8.210 nan 0.000 0.408 192 D N 1.042 121.458 120.400 0.026 0.000 2.117 192 D HA -0.146 4.499 4.640 0.008 0.000 0.197 192 D C 2.263 178.579 176.300 0.027 0.000 0.987 192 D CA 1.599 55.611 54.000 0.021 0.000 0.829 192 D CB -0.223 40.595 40.800 0.031 0.000 0.961 192 D HN 0.360 nan 8.370 nan 0.000 0.460 193 A N 0.986 123.850 122.820 0.073 0.000 1.933 193 A HA -0.038 4.287 4.320 0.008 0.000 0.218 193 A C 2.303 179.937 177.584 0.084 0.000 1.175 193 A CA 2.146 54.267 52.037 0.142 0.000 0.628 193 A CB -0.629 18.516 19.000 0.240 0.000 0.814 193 A HN 0.238 nan 8.150 nan 0.000 0.444 194 A N -0.191 122.582 122.820 -0.077 0.000 1.898 194 A HA 0.209 4.534 4.320 0.008 0.000 0.216 194 A C 2.481 179.843 177.584 -0.370 0.000 1.181 194 A CA 1.905 53.586 52.037 -0.592 0.000 0.620 194 A CB -0.936 17.733 19.000 -0.551 0.000 0.819 194 A HN 1.021 nan 8.150 nan 0.000 0.442 195 A N -0.188 122.528 122.820 -0.174 0.000 1.930 195 A HA -0.153 4.172 4.320 0.008 0.000 0.217 195 A C 1.907 179.441 177.584 -0.084 0.000 1.175 195 A CA 1.601 53.571 52.037 -0.113 0.000 0.627 195 A CB -0.476 18.490 19.000 -0.056 0.000 0.815 195 A HN 0.636 nan 8.150 nan 0.000 0.443 196 E N -0.255 119.914 120.200 -0.052 0.000 2.072 196 E HA -0.101 4.253 4.350 0.008 0.000 0.191 196 E C 2.334 178.924 176.600 -0.017 0.000 0.985 196 E CA 0.909 57.299 56.400 -0.016 0.000 0.801 196 E CB -0.273 29.440 29.700 0.022 0.000 0.750 196 E HN 0.620 nan 8.360 nan 0.000 0.452 197 A N 1.472 124.269 122.820 -0.037 0.000 1.902 197 A HA -0.106 4.219 4.320 0.008 0.000 0.217 197 A C 2.380 179.926 177.584 -0.063 0.000 1.181 197 A CA 1.655 53.685 52.037 -0.012 0.000 0.623 197 A CB -0.585 18.410 19.000 -0.008 0.000 0.818 197 A HN 0.290 nan 8.150 nan 0.000 0.443 198 A N -0.491 122.245 122.820 -0.140 0.000 2.015 198 A HA -0.024 4.301 4.320 0.008 0.000 0.219 198 A C 2.145 179.686 177.584 -0.072 0.000 1.163 198 A CA 2.137 54.106 52.037 -0.113 0.000 0.646 198 A CB -0.944 17.970 19.000 -0.143 0.000 0.806 198 A HN 0.783 nan 8.150 nan 0.000 0.448 199 T N -3.956 110.563 114.554 -0.059 0.000 3.105 199 T HA 0.520 4.875 4.350 0.008 0.000 0.253 199 T C 1.428 176.110 174.700 -0.030 0.000 1.047 199 T CA 0.693 62.767 62.100 -0.045 0.000 0.944 199 T CB 0.316 69.162 68.868 -0.037 0.000 1.016 199 T HN 0.407 nan 8.240 nan 0.000 0.544 200 A N 1.210 124.018 122.820 -0.020 0.000 2.067 200 A HA 0.429 4.754 4.320 0.008 0.000 0.219 200 A C 0.866 178.441 177.584 -0.014 0.000 1.158 200 A CA 0.468 52.501 52.037 -0.005 0.000 0.661 200 A CB -0.302 18.707 19.000 0.017 0.000 0.801 200 A HN 0.606 nan 8.150 nan 0.000 0.452 201 L N -0.108 121.096 121.223 -0.030 0.000 2.341 201 L HA 0.354 4.699 4.340 0.008 0.000 0.267 201 L C -0.717 176.120 176.870 -0.055 0.000 1.009 201 L CA -1.188 53.627 54.840 -0.041 0.000 0.819 201 L CB 1.887 43.913 42.059 -0.054 0.000 1.323 201 L HN 0.387 nan 8.230 nan 0.000 0.425 202 D N 0.638 121.006 120.400 -0.052 0.000 2.400 202 D HA 0.056 4.701 4.640 0.008 0.000 0.238 202 D C -2.082 174.171 176.300 -0.078 0.000 1.157 202 D CA -0.983 52.983 54.000 -0.057 0.000 0.889 202 D CB 0.648 41.420 40.800 -0.046 0.000 1.199 202 D HN 0.188 nan 8.370 nan 0.000 0.436 203 P HA -0.196 nan 4.420 nan 0.000 0.216 203 P C 1.180 178.413 177.300 -0.111 0.000 1.153 203 P CA 2.087 65.126 63.100 -0.103 0.000 0.858 203 P CB -0.033 31.609 31.700 -0.097 0.000 0.789 204 A N -1.165 121.602 122.820 -0.089 0.000 1.930 204 A HA -0.144 4.181 4.320 0.008 0.000 0.217 204 A C 2.220 179.751 177.584 -0.089 0.000 1.175 204 A CA 2.190 54.178 52.037 -0.081 0.000 0.627 204 A CB -1.779 17.185 19.000 -0.059 0.000 0.815 204 A HN 0.150 nan 8.150 nan 0.000 0.443 205 T N -0.720 113.782 114.554 -0.086 0.000 2.777 205 T HA -0.122 4.233 4.350 0.008 0.000 0.266 205 T C 2.057 176.674 174.700 -0.138 0.000 1.040 205 T CA 1.407 63.454 62.100 -0.088 0.000 1.141 205 T CB -0.227 68.602 68.868 -0.065 0.000 0.868 205 T HN 0.593 nan 8.240 nan 0.000 0.444 206 R N 1.160 121.550 120.500 -0.182 0.000 2.080 206 R HA -0.099 4.245 4.340 0.008 0.000 0.236 206 R C 2.602 178.615 176.300 -0.480 0.000 1.137 206 R CA 1.633 57.531 56.100 -0.337 0.000 0.943 206 R CB -0.577 29.547 30.300 -0.294 0.000 0.846 206 R HN 0.346 nan 8.270 nan 0.000 0.431 207 A N 0.190 122.840 122.820 -0.284 0.000 1.873 207 A HA -0.199 4.126 4.320 0.008 0.000 0.218 207 A C 2.272 179.784 177.584 -0.120 0.000 1.193 207 A CA 2.309 54.238 52.037 -0.180 0.000 0.629 207 A CB -1.227 17.709 19.000 -0.106 0.000 0.826 207 A HN 0.534 nan 8.150 nan 0.000 0.447 208 T N -0.037 114.456 114.554 -0.101 0.000 2.684 208 T HA -0.159 4.196 4.350 0.008 0.000 0.267 208 T C 1.853 176.528 174.700 -0.042 0.000 1.036 208 T CA 1.562 63.629 62.100 -0.055 0.000 1.148 208 T CB -0.452 68.387 68.868 -0.048 0.000 0.863 208 T HN 0.348 nan 8.240 nan 0.000 0.436 209 L N 0.869 122.045 121.223 -0.077 0.000 2.013 209 L HA -0.164 4.181 4.340 0.008 0.000 0.212 209 L C 2.233 179.149 176.870 0.076 0.000 1.073 209 L CA 1.948 56.774 54.840 -0.023 0.000 0.753 209 L CB -0.820 41.211 42.059 -0.047 0.000 0.890 209 L HN 0.467 nan 8.230 nan 0.000 0.432 210 H N -1.355 117.710 119.070 -0.009 0.000 2.353 210 H HA -0.137 4.424 4.556 0.008 0.000 0.300 210 H C 2.398 177.718 175.328 -0.014 0.000 1.090 210 H CA 1.151 57.193 56.048 -0.009 0.000 1.327 210 H CB 0.018 29.773 29.762 -0.011 0.000 1.383 210 H HN 0.306 nan 8.280 nan 0.000 0.508 211 R N 0.467 121.031 120.500 0.105 0.000 2.073 211 R HA -0.120 4.224 4.340 0.008 0.000 0.234 211 R C 2.388 178.704 176.300 0.027 0.000 1.134 211 R CA 1.288 57.416 56.100 0.047 0.000 0.952 211 R CB -0.191 30.124 30.300 0.025 0.000 0.850 211 R HN 0.121 nan 8.270 nan 0.000 0.433 212 V N 1.303 121.233 119.914 0.026 0.000 2.343 212 V HA -0.237 3.888 4.120 0.008 0.000 0.247 212 V C 2.232 178.335 176.094 0.017 0.000 1.051 212 V CA 1.602 63.911 62.300 0.015 0.000 1.036 212 V CB -0.327 31.502 31.823 0.011 0.000 0.654 212 V HN 0.331 nan 8.190 nan 0.000 0.451 213 L N -0.863 120.379 121.223 0.032 0.000 2.217 213 L HA -0.032 4.313 4.340 0.008 0.000 0.211 213 L C 1.629 178.500 176.870 0.002 0.000 1.107 213 L CA 0.653 55.507 54.840 0.023 0.000 0.783 213 L CB -0.270 41.813 42.059 0.041 0.000 0.919 213 L HN 0.195 nan 8.230 nan 0.000 0.442 214 R N 1.011 121.508 120.500 -0.004 0.000 2.490 214 R HA 0.009 4.354 4.340 0.008 0.000 0.280 214 R C -0.414 175.853 176.300 -0.055 0.000 1.077 214 R CA -0.295 55.783 56.100 -0.038 0.000 1.065 214 R CB 0.564 30.837 30.300 -0.046 0.000 1.003 214 R HN -0.130 nan 8.270 nan 0.000 0.470 215 D N 2.741 123.092 120.400 -0.082 0.000 2.411 215 D HA 0.013 4.658 4.640 0.008 0.000 0.225 215 D C -1.122 175.016 176.300 -0.270 0.000 1.156 215 D CA -0.313 53.631 54.000 -0.093 0.000 0.874 215 D CB 0.646 41.440 40.800 -0.009 0.000 1.034 215 D HN 0.325 nan 8.370 nan 0.000 0.502 216 D N 2.641 122.924 120.400 -0.196 0.000 2.365 216 D HA 0.041 4.685 4.640 0.008 0.000 0.237 216 D C -0.294 175.884 176.300 -0.204 0.000 1.190 216 D CA -0.352 53.505 54.000 -0.239 0.000 0.867 216 D CB 0.115 40.851 40.800 -0.107 0.000 1.050 216 D HN 0.526 nan 8.370 nan 0.000 0.491 217 H N 0.982 120.050 119.070 -0.004 0.000 2.505 217 H HA 0.342 4.903 4.556 0.008 0.000 0.260 217 H C 0.380 175.705 175.328 -0.005 0.000 1.168 217 H CA -0.645 55.400 56.048 -0.005 0.000 0.945 217 H CB 0.151 29.909 29.762 -0.006 0.000 1.800 217 H HN 0.105 nan 8.280 nan 0.000 0.586 218 D N 1.255 121.665 120.400 0.017 0.000 2.104 218 D HA -0.164 4.481 4.640 0.008 0.000 0.194 218 D C 1.121 177.446 176.300 0.043 0.000 0.994 218 D CA 1.427 55.442 54.000 0.026 0.000 0.830 218 D CB 0.086 40.878 40.800 -0.013 0.000 0.959 218 D HN 0.453 nan 8.370 nan 0.000 0.452 219 D N 0.265 120.686 120.400 0.035 0.000 2.097 219 D HA -0.072 4.573 4.640 0.008 0.000 0.195 219 D C 2.034 178.352 176.300 0.030 0.000 0.989 219 D CA 1.374 55.389 54.000 0.026 0.000 0.827 219 D CB -0.410 40.400 40.800 0.017 0.000 0.966 219 D HN 0.142 nan 8.370 nan 0.000 0.456 220 A N 1.145 123.993 122.820 0.047 0.000 1.902 220 A HA -0.202 4.123 4.320 0.008 0.000 0.217 220 A C 1.803 179.402 177.584 0.025 0.000 1.181 220 A CA 1.831 53.887 52.037 0.031 0.000 0.623 220 A CB -0.473 18.547 19.000 0.033 0.000 0.818 220 A HN 0.053 nan 8.150 nan 0.000 0.443 221 D N -0.432 120.006 120.400 0.063 0.000 2.097 221 D HA -0.136 4.509 4.640 0.008 0.000 0.195 221 D C 1.844 178.158 176.300 0.024 0.000 0.989 221 D CA 1.373 55.405 54.000 0.054 0.000 0.827 221 D CB -0.499 40.372 40.800 0.117 0.000 0.966 221 D HN 0.340 nan 8.370 nan 0.000 0.456 222 L N 0.853 122.089 121.223 0.023 0.000 2.056 222 L HA -0.016 4.328 4.340 0.008 0.000 0.207 222 L C 2.114 178.980 176.870 -0.008 0.000 1.078 222 L CA 1.596 56.440 54.840 0.007 0.000 0.749 222 L CB -0.839 41.224 42.059 0.007 0.000 0.901 222 L HN -0.026 nan 8.230 nan 0.000 0.433 223 A N -0.413 122.404 122.820 -0.006 0.000 1.883 223 A HA -0.151 4.174 4.320 0.008 0.000 0.217 223 A C 2.456 180.023 177.584 -0.028 0.000 1.186 223 A CA 2.011 54.038 52.037 -0.016 0.000 0.624 223 A CB -1.224 17.770 19.000 -0.011 0.000 0.822 223 A HN 0.559 nan 8.150 nan 0.000 0.444 224 A N -0.428 122.375 122.820 -0.027 0.000 1.902 224 A HA -0.022 4.303 4.320 0.008 0.000 0.217 224 A C 2.210 179.762 177.584 -0.054 0.000 1.181 224 A CA 1.593 53.606 52.037 -0.040 0.000 0.623 224 A CB -0.678 18.299 19.000 -0.039 0.000 0.818 224 A HN 0.803 nan 8.150 nan 0.000 0.443 225 L N -0.364 120.831 121.223 -0.046 0.000 1.989 225 L HA -0.135 4.210 4.340 0.008 0.000 0.211 225 L C 2.691 179.506 176.870 -0.093 0.000 1.071 225 L CA 2.246 57.050 54.840 -0.060 0.000 0.749 225 L CB -0.491 41.549 42.059 -0.032 0.000 0.890 225 L HN 0.331 nan 8.230 nan 0.000 0.431 226 A N -0.090 122.686 122.820 -0.074 0.000 1.883 226 A HA -0.235 4.090 4.320 0.008 0.000 0.217 226 A C 2.377 179.895 177.584 -0.109 0.000 1.186 226 A CA 1.974 53.960 52.037 -0.086 0.000 0.624 226 A CB -0.686 18.283 19.000 -0.052 0.000 0.822 226 A HN 0.549 nan 8.150 nan 0.000 0.444 227 R N 0.044 120.492 120.500 -0.085 0.000 2.091 227 R HA -0.149 4.196 4.340 0.008 0.000 0.238 227 R C 2.717 178.949 176.300 -0.114 0.000 1.136 227 R CA 1.850 57.901 56.100 -0.082 0.000 0.959 227 R CB -0.525 29.741 30.300 -0.057 0.000 0.856 227 R HN 0.751 nan 8.270 nan 0.000 0.437 228 S N 0.564 116.186 115.700 -0.130 0.000 2.368 228 S HA -0.088 4.387 4.470 0.008 0.000 0.225 228 S C 2.165 176.596 174.600 -0.282 0.000 1.030 228 S CA 1.088 59.198 58.200 -0.149 0.000 0.999 228 S CB -0.095 63.029 63.200 -0.126 0.000 0.844 228 S HN 0.365 nan 8.310 nan 0.000 0.459 229 A N 0.951 123.507 122.820 -0.439 0.000 2.123 229 A HA 0.666 4.991 4.320 0.008 0.000 0.214 229 A C 2.188 179.323 177.584 -0.748 0.000 1.152 229 A CA 0.903 52.342 52.037 -0.997 0.000 0.728 229 A CB -0.794 17.712 19.000 -0.823 0.000 0.814 229 A HN 0.875 nan 8.150 nan 0.000 0.464 230 A N -0.885 121.730 122.820 -0.341 0.000 2.275 230 A HA 0.193 4.518 4.320 0.008 0.000 0.212 230 A C 0.716 178.244 177.584 -0.093 0.000 1.201 230 A CA -0.141 51.791 52.037 -0.175 0.000 0.843 230 A CB -0.071 18.866 19.000 -0.105 0.000 0.873 230 A HN 0.408 nan 8.150 nan 0.000 0.492 231 Q N 1.111 120.854 119.800 -0.094 0.000 2.311 231 Q HA 0.189 4.534 4.340 0.008 0.000 0.272 231 Q C -2.418 173.607 176.000 0.042 0.000 1.012 231 Q CA -1.609 54.185 55.803 -0.015 0.000 0.891 231 Q CB -0.145 28.594 28.738 0.002 0.000 1.201 231 Q HN 0.209 nan 8.270 nan 0.000 0.391 232 P HA -0.019 nan 4.420 nan 0.000 0.265 232 P C 0.536 177.900 177.300 0.107 0.000 1.187 232 P CA 0.900 64.045 63.100 0.075 0.000 0.766 232 P CB 0.386 32.117 31.700 0.052 0.000 0.820 233 G N 1.663 110.542 108.800 0.131 0.000 2.132 233 G HA2 -0.333 3.631 3.960 0.008 0.000 0.234 233 G HA3 -0.333 3.631 3.960 0.008 0.000 0.234 233 G C 0.628 175.650 174.900 0.203 0.000 0.989 233 G CA 0.006 45.188 45.100 0.136 0.000 0.676 233 G HN 0.469 nan 8.290 nan 0.000 0.522 234 F N 1.308 121.296 119.950 0.064 0.000 2.065 234 F HA -0.043 4.487 4.527 0.005 0.000 0.298 234 F C 2.513 178.358 175.800 0.075 0.000 1.112 234 F CA 2.486 60.532 58.000 0.077 0.000 1.212 234 F CB -0.344 38.699 39.000 0.070 0.000 0.975 234 F HN 0.287 nan 8.300 nan 0.000 0.476 235 K N -0.132 120.282 120.400 0.023 0.000 2.063 235 K HA -0.155 4.170 4.320 0.008 0.000 0.208 235 K C 2.282 178.893 176.600 0.018 0.000 1.048 235 K CA 1.340 57.622 56.287 -0.008 0.000 0.928 235 K CB -0.578 31.996 32.500 0.124 0.000 0.713 235 K HN 0.342 nan 8.250 nan 0.000 0.442 236 A N 1.570 124.416 122.820 0.044 0.000 1.930 236 A HA -0.157 4.168 4.320 0.008 0.000 0.217 236 A C 2.031 179.622 177.584 0.012 0.000 1.175 236 A CA 1.195 53.256 52.037 0.040 0.000 0.627 236 A CB -0.326 18.705 19.000 0.053 0.000 0.815 236 A HN 0.206 nan 8.150 nan 0.000 0.443 237 R N -0.546 119.968 120.500 0.023 0.000 2.075 237 R HA -0.033 4.311 4.340 0.008 0.000 0.232 237 R C 1.988 178.248 176.300 -0.066 0.000 1.126 237 R CA 1.502 57.634 56.100 0.054 0.000 0.963 237 R CB -0.525 29.885 30.300 0.183 0.000 0.858 237 R HN 0.559 nan 8.270 nan 0.000 0.435 238 I N 0.430 120.790 120.570 -0.351 0.000 2.127 238 I HA -0.325 3.850 4.170 0.008 0.000 0.241 238 I C 2.783 178.599 176.117 -0.502 0.000 1.075 238 I CA 1.337 62.176 61.300 -0.768 0.000 1.334 238 I CB -0.312 37.043 38.000 -1.075 0.000 1.040 238 I HN 0.147 nan 8.210 nan 0.000 0.405 239 R N 0.946 121.302 120.500 -0.241 0.000 2.112 239 R HA -0.242 4.102 4.340 0.008 0.000 0.242 239 R C 1.957 178.197 176.300 -0.100 0.000 1.137 239 R CA 2.376 58.437 56.100 -0.064 0.000 0.944 239 R CB -0.246 30.093 30.300 0.065 0.000 0.857 239 R HN 0.342 nan 8.270 nan 0.000 0.435 240 D N -0.846 119.520 120.400 -0.057 0.000 2.117 240 D HA -0.198 4.446 4.640 0.008 0.000 0.197 240 D C 1.607 177.888 176.300 -0.032 0.000 0.987 240 D CA 1.173 55.158 54.000 -0.026 0.000 0.829 240 D CB -0.465 40.348 40.800 0.021 0.000 0.961 240 D HN 0.338 nan 8.370 nan 0.000 0.460 241 Y N 1.503 121.723 120.300 -0.134 0.000 2.181 241 Y HA -0.115 4.439 4.550 0.007 0.000 0.288 241 Y C 2.075 177.852 175.900 -0.205 0.000 1.146 241 Y CA 1.237 59.263 58.100 -0.124 0.000 1.164 241 Y CB -0.509 37.912 38.460 -0.064 0.000 0.982 241 Y HN -0.094 nan 8.280 nan 0.000 0.515 242 L N -0.149 120.730 121.223 -0.574 0.000 2.275 242 L HA -0.144 4.201 4.340 0.008 0.000 0.215 242 L C 2.649 179.270 176.870 -0.415 0.000 1.119 242 L CA 0.899 55.350 54.840 -0.648 0.000 0.790 242 L CB -0.800 40.948 42.059 -0.517 0.000 0.919 242 L HN 0.404 nan 8.230 nan 0.000 0.443 243 A N 0.002 122.655 122.820 -0.278 0.000 1.898 243 A HA -0.107 4.218 4.320 0.008 0.000 0.214 243 A C 1.392 178.869 177.584 -0.178 0.000 1.183 243 A CA 0.458 52.388 52.037 -0.178 0.000 0.622 243 A CB -0.314 18.621 19.000 -0.108 0.000 0.824 243 A HN 0.531 nan 8.150 nan 0.000 0.444 244 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 244 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 244 Q CA 0.000 55.715 55.803 -0.147 0.000 1.022 244 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481