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 3a51_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALTTTGTEQH DLFSGTFWQN PHPAYAALRA EDPVRKLALP DGPVWLLTRY DATA SEQUENCE ADVREAFVDP RLSKDWRHRL PEDQRADMPA TPTPMMILMD PPDHTRLRKL DATA SEQUENCE VGRSFTVRRM NELEPRITEI ADGLLAGLPT DGPVDLMREY AFQIPVQVIC DATA SEQUENCE ELLGLPAEDR DDFSAWSSVL VDDSPADDKN AAMGKLHGYL SDLLERKRTE DATA SEQUENCE PDDALLSSLL AVSDMDGDRL SQEELVAMAM LLLIAGHETT VNLIGNGVLA DATA SEQUENCE LLTHPDQRKL LAEDPSLISS AVEEFLRFDS PVSQAPIRFT AEDVTYSGVT DATA SEQUENCE IPAGEMVMLG LAAANRDADW MPEPDRLDIT RDASGGVFFG HGIHFCLGAQ DATA SEQUENCE LARLEGRVAI GRLFADRPEL ALAVGLDELV YRRSTLVRGL SRMPVTMGPR DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.039 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 L N 0.620 121.809 121.223 -0.058 0.000 2.322 3 L HA 0.770 5.111 4.340 0.000 0.000 0.279 3 L C 0.328 177.148 176.870 -0.084 0.000 1.036 3 L CA -0.351 54.445 54.840 -0.073 0.000 0.807 3 L CB 1.966 43.976 42.059 -0.082 0.000 1.226 3 L HN 0.809 nan 8.230 nan 0.000 0.433 4 T N 0.313 114.827 114.554 -0.067 0.000 2.909 4 T HA 0.394 4.744 4.350 0.000 0.000 0.299 4 T C -0.384 174.295 174.700 -0.036 0.000 1.073 4 T CA -0.545 61.522 62.100 -0.054 0.000 0.999 4 T CB 1.301 70.141 68.868 -0.046 0.000 1.098 4 T HN 0.707 nan 8.240 nan 0.000 0.477 5 T N 1.743 116.294 114.554 -0.005 0.000 2.940 5 T HA 0.310 4.660 4.350 0.000 0.000 0.309 5 T C 0.515 175.222 174.700 0.012 0.000 1.056 5 T CA -0.249 61.864 62.100 0.023 0.000 1.137 5 T CB 0.563 69.484 68.868 0.088 0.000 0.976 5 T HN 0.511 nan 8.240 nan 0.000 0.547 6 T N 2.170 116.732 114.554 0.013 0.000 2.913 6 T HA 0.629 4.979 4.350 0.000 0.000 0.287 6 T C 0.820 175.533 174.700 0.021 0.000 1.008 6 T CA 0.924 63.028 62.100 0.007 0.000 1.067 6 T CB 0.148 69.018 68.868 0.003 0.000 0.996 6 T HN 1.403 nan 8.240 nan 0.000 0.513 7 G N 2.010 110.818 108.800 0.013 0.000 2.408 7 G HA2 -0.209 3.752 3.960 0.000 0.000 0.204 7 G HA3 -0.209 3.752 3.960 0.000 0.000 0.204 7 G C 1.068 175.974 174.900 0.010 0.000 1.186 7 G CA 0.777 45.888 45.100 0.018 0.000 1.139 7 G HN 1.054 nan 8.290 nan 0.000 0.563 8 T N -1.067 113.498 114.554 0.019 0.000 2.821 8 T HA 0.218 4.568 4.350 0.000 0.000 0.267 8 T C 0.772 175.466 174.700 -0.011 0.000 1.046 8 T CA 2.218 64.323 62.100 0.009 0.000 1.139 8 T CB -0.158 68.722 68.868 0.021 0.000 0.871 8 T HN 0.695 nan 8.240 nan 0.000 0.454 9 E N 0.791 120.985 120.200 -0.009 0.000 2.222 9 E HA 0.502 4.852 4.350 0.000 0.000 0.267 9 E C -1.354 175.166 176.600 -0.133 0.000 0.884 9 E CA -0.762 55.576 56.400 -0.103 0.000 0.764 9 E CB 1.627 31.267 29.700 -0.100 0.000 1.169 9 E HN 0.056 nan 8.360 nan 0.000 0.413 10 Q N 2.488 122.155 119.800 -0.221 0.000 2.509 10 Q HA 0.221 4.562 4.340 0.000 0.000 0.230 10 Q C -1.066 174.788 176.000 -0.243 0.000 1.089 10 Q CA -0.101 55.605 55.803 -0.162 0.000 0.901 10 Q CB 0.264 28.939 28.738 -0.106 0.000 1.208 10 Q HN 0.389 nan 8.270 nan 0.000 0.529 11 H N 0.718 119.759 119.070 -0.048 0.000 2.467 11 H HA 0.230 4.786 4.556 0.000 0.000 0.331 11 H C -0.486 174.788 175.328 -0.089 0.000 1.120 11 H CA -0.581 55.428 56.048 -0.065 0.000 1.270 11 H CB 1.258 30.979 29.762 -0.068 0.000 1.466 11 H HN 0.411 nan 8.280 nan 0.000 0.504 12 D N 2.611 123.025 120.400 0.023 0.000 2.424 12 D HA 0.125 4.765 4.640 0.000 0.000 0.244 12 D C 0.098 176.298 176.300 -0.168 0.000 1.134 12 D CA 0.163 54.119 54.000 -0.073 0.000 0.881 12 D CB 0.925 41.679 40.800 -0.077 0.000 1.191 12 D HN 0.256 nan 8.370 nan 0.000 0.445 13 L N 2.803 123.821 121.223 -0.342 0.000 2.356 13 L HA 0.298 4.638 4.340 0.000 0.000 0.277 13 L C 0.024 176.336 176.870 -0.929 0.000 0.996 13 L CA -0.893 53.449 54.840 -0.830 0.000 0.822 13 L CB 1.014 42.795 42.059 -0.462 0.000 1.256 13 L HN 0.381 nan 8.230 nan 0.000 0.413 14 F N 1.176 120.051 119.950 -1.791 0.000 3.090 14 F HA -0.301 4.226 4.527 0.000 0.000 0.282 14 F C 0.541 175.965 175.800 -0.627 0.000 0.923 14 F CA 0.956 58.188 58.000 -1.279 0.000 0.977 14 F CB -2.006 36.584 39.000 -0.684 0.000 0.954 14 F HN 0.644 nan 8.300 nan 0.000 0.695 15 S N -3.001 112.332 115.700 -0.612 0.000 2.645 15 S HA 0.681 5.151 4.470 0.000 0.000 0.268 15 S C 0.337 174.836 174.600 -0.168 0.000 1.110 15 S CA -0.311 57.817 58.200 -0.120 0.000 0.823 15 S CB 1.278 64.475 63.200 -0.004 0.000 1.091 15 S HN 1.743 nan 8.310 nan 0.000 0.466 16 G N 1.847 110.680 108.800 0.055 0.000 2.660 16 G HA2 -0.398 3.562 3.960 0.000 0.000 0.321 16 G HA3 -0.398 3.562 3.960 0.000 0.000 0.321 16 G C 1.157 176.079 174.900 0.038 0.000 1.246 16 G CA 2.260 47.393 45.100 0.055 0.000 1.000 16 G HN 2.322 nan 8.290 nan 0.000 0.550 17 T N -1.336 113.212 114.554 -0.011 0.000 2.962 17 T HA 0.082 4.432 4.350 0.000 0.000 0.270 17 T C 2.061 176.690 174.700 -0.118 0.000 1.088 17 T CA 1.792 63.877 62.100 -0.025 0.000 1.127 17 T CB -0.173 68.683 68.868 -0.019 0.000 0.883 17 T HN 0.736 nan 8.240 nan 0.000 0.493 18 F N 1.219 120.921 119.950 -0.415 0.000 2.120 18 F HA -0.098 4.429 4.527 0.000 0.000 0.300 18 F C 1.847 177.300 175.800 -0.578 0.000 1.095 18 F CA 1.263 58.871 58.000 -0.653 0.000 1.249 18 F CB -0.523 37.889 39.000 -0.979 0.000 0.995 18 F HN 0.182 nan 8.300 nan 0.000 0.480 19 W N -0.034 121.220 121.300 -0.078 0.000 2.363 19 W HA -0.197 4.463 4.660 0.000 0.000 0.296 19 W C 2.551 178.876 176.519 -0.324 0.000 1.212 19 W CA 0.817 58.076 57.345 -0.143 0.000 1.260 19 W CB -0.699 28.795 29.460 0.056 0.000 1.131 19 W HN 0.098 nan 8.180 nan 0.000 0.530 20 Q N 0.673 120.449 119.800 -0.039 0.000 2.123 20 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 20 Q C 0.096 175.879 176.000 -0.361 0.000 0.966 20 Q CA 1.266 57.012 55.803 -0.094 0.000 0.845 20 Q CB -0.065 28.701 28.738 0.046 0.000 0.907 20 Q HN 0.032 nan 8.270 nan 0.000 0.439 21 N N -0.788 117.678 118.700 -0.390 0.000 2.747 21 N HA 0.187 4.927 4.740 0.000 0.000 0.262 21 N C -2.645 172.482 175.510 -0.639 0.000 1.261 21 N CA -1.345 51.455 53.050 -0.416 0.000 0.809 21 N CB 1.705 40.078 38.487 -0.189 0.000 1.450 21 N HN -0.077 nan 8.380 nan 0.000 0.560 22 P HA 0.029 nan 4.420 nan 0.000 0.240 22 P C 0.773 177.324 177.300 -1.249 0.000 1.190 22 P CA 0.652 62.752 63.100 -1.667 0.000 0.781 22 P CB 0.318 30.624 31.700 -2.324 0.000 0.931 23 H N 0.812 119.534 119.070 -0.580 0.000 2.353 23 H HA -0.002 4.554 4.556 0.000 0.000 0.300 23 H C -0.540 174.636 175.328 -0.253 0.000 1.090 23 H CA 1.756 57.639 56.048 -0.274 0.000 1.327 23 H CB -2.088 27.559 29.762 -0.191 0.000 1.383 23 H HN 0.273 nan 8.280 nan 0.000 0.508 24 P HA -0.067 nan 4.420 nan 0.000 0.217 24 P C 1.618 178.537 177.300 -0.636 0.000 1.150 24 P CA 1.658 64.519 63.100 -0.400 0.000 0.832 24 P CB -0.095 31.334 31.700 -0.452 0.000 0.787 25 A N -1.237 121.209 122.820 -0.623 0.000 1.883 25 A HA -0.242 4.079 4.320 0.000 0.000 0.217 25 A C 2.027 179.520 177.584 -0.151 0.000 1.186 25 A CA 1.548 53.353 52.037 -0.386 0.000 0.624 25 A CB -1.961 16.903 19.000 -0.226 0.000 0.822 25 A HN 0.091 nan 8.150 nan 0.000 0.444 26 Y N -0.061 120.167 120.300 -0.120 0.000 2.165 26 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 26 Y C 2.992 178.878 175.900 -0.023 0.000 1.155 26 Y CA 0.396 58.469 58.100 -0.045 0.000 1.164 26 Y CB -1.190 37.241 38.460 -0.049 0.000 0.978 26 Y HN 0.336 nan 8.280 nan 0.000 0.513 27 A N 0.042 122.927 122.820 0.108 0.000 1.883 27 A HA -0.157 4.163 4.320 0.000 0.000 0.217 27 A C 2.526 180.143 177.584 0.054 0.000 1.186 27 A CA 2.184 54.260 52.037 0.066 0.000 0.624 27 A CB -1.249 17.764 19.000 0.022 0.000 0.822 27 A HN 0.396 nan 8.150 nan 0.000 0.444 28 A N -0.433 122.400 122.820 0.021 0.000 1.933 28 A HA -0.005 4.315 4.320 0.000 0.000 0.218 28 A C 2.176 179.807 177.584 0.078 0.000 1.175 28 A CA 1.463 53.539 52.037 0.066 0.000 0.628 28 A CB -0.565 18.506 19.000 0.118 0.000 0.814 28 A HN 0.481 nan 8.150 nan 0.000 0.444 29 L N -1.135 120.141 121.223 0.087 0.000 2.017 29 L HA -0.182 4.158 4.340 0.000 0.000 0.208 29 L C 2.867 179.793 176.870 0.094 0.000 1.073 29 L CA 1.494 56.393 54.840 0.099 0.000 0.745 29 L CB -0.533 41.607 42.059 0.136 0.000 0.894 29 L HN 0.328 nan 8.230 nan 0.000 0.432 30 R N -0.097 120.463 120.500 0.099 0.000 2.091 30 R HA -0.176 4.164 4.340 0.000 0.000 0.238 30 R C 2.336 178.685 176.300 0.081 0.000 1.136 30 R CA 1.566 57.720 56.100 0.090 0.000 0.959 30 R CB -0.466 29.891 30.300 0.096 0.000 0.856 30 R HN 0.398 nan 8.270 nan 0.000 0.437 31 A N 0.575 123.441 122.820 0.076 0.000 1.898 31 A HA -0.092 4.228 4.320 0.000 0.000 0.214 31 A C 1.537 179.159 177.584 0.063 0.000 1.183 31 A CA 1.053 53.130 52.037 0.067 0.000 0.622 31 A CB 0.082 19.120 19.000 0.062 0.000 0.824 31 A HN 0.285 nan 8.150 nan 0.000 0.444 32 E N -1.950 118.288 120.200 0.065 0.000 2.514 32 E HA 0.079 4.429 4.350 0.000 0.000 0.215 32 E C -0.807 175.828 176.600 0.059 0.000 0.946 32 E CA 0.096 56.531 56.400 0.058 0.000 1.038 32 E CB 0.726 30.459 29.700 0.054 0.000 1.069 32 E HN 0.295 nan 8.360 nan 0.000 0.503 33 D N 0.049 120.490 120.400 0.067 0.000 3.118 33 D HA 0.064 4.704 4.640 0.000 0.000 0.259 33 D C -2.180 174.170 176.300 0.084 0.000 1.292 33 D CA -1.282 52.760 54.000 0.070 0.000 0.784 33 D CB 1.029 41.862 40.800 0.055 0.000 1.413 33 D HN -0.091 nan 8.370 nan 0.000 0.583 34 P HA 0.011 nan 4.420 nan 0.000 0.233 34 P C 0.287 177.645 177.300 0.096 0.000 1.167 34 P CA 0.332 63.485 63.100 0.088 0.000 0.770 34 P CB 0.781 32.533 31.700 0.086 0.000 0.837 35 V N 1.236 121.228 119.914 0.130 0.000 2.383 35 V HA 0.312 4.432 4.120 0.000 0.000 0.264 35 V C -0.003 176.247 176.094 0.260 0.000 1.001 35 V CA -0.727 61.688 62.300 0.193 0.000 0.828 35 V CB 0.952 32.896 31.823 0.202 0.000 1.069 35 V HN -0.066 nan 8.190 nan 0.000 0.451 36 R N 3.377 123.980 120.500 0.172 0.000 2.295 36 R HA 0.405 4.745 4.340 0.000 0.000 0.324 36 R C -0.208 175.999 176.300 -0.155 0.000 0.968 36 R CA -0.404 55.716 56.100 0.032 0.000 0.837 36 R CB 0.904 31.217 30.300 0.021 0.000 1.133 36 R HN 0.523 nan 8.270 nan 0.000 0.450 37 K N 5.946 126.024 120.400 -0.536 0.000 2.349 37 K HA 0.163 4.483 4.320 0.000 0.000 0.289 37 K C -0.876 175.408 176.600 -0.526 0.000 1.064 37 K CA -0.201 55.471 56.287 -1.025 0.000 0.947 37 K CB 0.315 31.852 32.500 -1.605 0.000 1.007 37 K HN 0.611 nan 8.250 nan 0.000 0.478 38 L N 3.522 124.496 121.223 -0.415 0.000 2.289 38 L HA 0.342 4.682 4.340 0.000 0.000 0.285 38 L C 0.246 176.968 176.870 -0.247 0.000 1.049 38 L CA -0.776 53.906 54.840 -0.264 0.000 0.804 38 L CB 1.684 43.606 42.059 -0.229 0.000 1.195 38 L HN 0.647 nan 8.230 nan 0.000 0.428 39 A N 6.040 128.750 122.820 -0.183 0.000 2.805 39 A HA 0.526 4.846 4.320 0.000 0.000 0.301 39 A C -0.073 177.443 177.584 -0.113 0.000 1.557 39 A CA -0.254 51.700 52.037 -0.139 0.000 1.254 39 A CB -0.456 18.480 19.000 -0.107 0.000 1.114 39 A HN 0.636 nan 8.150 nan 0.000 0.553 40 L N 2.955 124.105 121.223 -0.122 0.000 2.376 40 L HA 0.406 4.746 4.340 0.000 0.000 0.267 40 L C -0.848 175.988 176.870 -0.056 0.000 1.035 40 L CA -2.130 52.648 54.840 -0.103 0.000 0.800 40 L CB 1.006 42.971 42.059 -0.158 0.000 1.290 40 L HN 0.393 nan 8.230 nan 0.000 0.462 41 P HA -0.154 nan 4.420 nan 0.000 0.214 41 P C 0.353 177.651 177.300 -0.004 0.000 1.163 41 P CA 1.341 64.437 63.100 -0.007 0.000 0.883 41 P CB 0.145 31.852 31.700 0.012 0.000 0.788 42 D N -0.387 120.013 120.400 0.000 0.000 2.363 42 D HA 0.277 4.917 4.640 0.000 0.000 0.226 42 D C 1.291 177.599 176.300 0.014 0.000 1.020 42 D CA 0.858 54.868 54.000 0.015 0.000 0.892 42 D CB 0.059 40.880 40.800 0.035 0.000 0.900 42 D HN 0.329 nan 8.370 nan 0.000 0.531 43 G N 0.456 109.251 108.800 -0.009 0.000 2.359 43 G HA2 0.046 4.006 3.960 0.000 0.000 0.314 43 G HA3 0.046 4.006 3.960 0.000 0.000 0.314 43 G C -3.029 171.843 174.900 -0.047 0.000 1.364 43 G CA -1.159 43.934 45.100 -0.011 0.000 0.978 43 G HN -0.205 nan 8.290 nan 0.000 0.615 44 P HA 0.438 nan 4.420 nan 0.000 0.271 44 P C -0.356 176.882 177.300 -0.104 0.000 1.226 44 P CA -0.001 63.021 63.100 -0.131 0.000 0.765 44 P CB 1.378 32.995 31.700 -0.138 0.000 0.835 45 V N 4.442 124.244 119.914 -0.186 0.000 2.487 45 V HA 0.300 4.420 4.120 0.000 0.000 0.298 45 V C -0.292 175.691 176.094 -0.183 0.000 1.028 45 V CA -0.572 61.660 62.300 -0.114 0.000 0.860 45 V CB 1.265 33.001 31.823 -0.145 0.000 0.991 45 V HN 0.491 nan 8.190 nan 0.000 0.427 46 W N 4.626 125.861 121.300 -0.108 0.000 2.251 46 W HA 0.662 5.323 4.660 0.000 0.000 0.329 46 W C -0.275 176.175 176.519 -0.115 0.000 1.234 46 W CA -0.399 56.889 57.345 -0.094 0.000 1.228 46 W CB 0.855 30.264 29.460 -0.086 0.000 1.135 46 W HN 0.384 nan 8.180 nan 0.000 0.576 47 L N 3.836 125.135 121.223 0.127 0.000 2.376 47 L HA 0.542 4.882 4.340 0.000 0.000 0.275 47 L C -1.473 175.426 176.870 0.049 0.000 0.987 47 L CA -0.757 54.118 54.840 0.058 0.000 0.828 47 L CB 0.815 42.923 42.059 0.081 0.000 1.249 47 L HN 0.183 nan 8.230 nan 0.000 0.409 48 L N 4.282 125.480 121.223 -0.043 0.000 2.289 48 L HA 0.594 4.934 4.340 0.000 0.000 0.285 48 L C 1.185 178.010 176.870 -0.075 0.000 1.049 48 L CA 0.294 55.082 54.840 -0.087 0.000 0.804 48 L CB 1.566 43.479 42.059 -0.244 0.000 1.195 48 L HN 0.835 nan 8.230 nan 0.000 0.428 49 T N -1.437 113.100 114.554 -0.028 0.000 2.958 49 T HA 0.268 4.618 4.350 0.000 0.000 0.256 49 T C 0.899 175.600 174.700 0.003 0.000 0.983 49 T CA -0.327 61.758 62.100 -0.025 0.000 0.924 49 T CB 0.117 69.003 68.868 0.030 0.000 1.136 49 T HN 0.291 nan 8.240 nan 0.000 0.506 50 R N 0.762 121.277 120.500 0.025 0.000 2.438 50 R HA 0.319 4.659 4.340 0.000 0.000 0.287 50 R C 0.717 177.055 176.300 0.064 0.000 1.077 50 R CA -0.438 55.707 56.100 0.075 0.000 1.034 50 R CB 0.411 30.766 30.300 0.091 0.000 0.993 50 R HN 0.223 nan 8.270 nan 0.000 0.459 51 Y N 3.167 123.463 120.300 -0.006 0.000 2.114 51 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 51 Y C 1.980 177.835 175.900 -0.075 0.000 1.165 51 Y CA 2.331 60.386 58.100 -0.074 0.000 1.148 51 Y CB -0.076 38.343 38.460 -0.069 0.000 0.972 51 Y HN 0.761 nan 8.280 nan 0.000 0.504 52 A N -0.125 122.782 122.820 0.145 0.000 1.898 52 A HA -0.156 4.164 4.320 0.000 0.000 0.216 52 A C 1.914 179.504 177.584 0.010 0.000 1.181 52 A CA 1.846 53.930 52.037 0.079 0.000 0.620 52 A CB -0.795 18.299 19.000 0.157 0.000 0.819 52 A HN 0.530 nan 8.150 nan 0.000 0.442 53 D N -0.231 120.195 120.400 0.044 0.000 2.097 53 D HA -0.104 4.536 4.640 0.000 0.000 0.195 53 D C 2.091 178.309 176.300 -0.137 0.000 0.989 53 D CA 1.429 55.473 54.000 0.074 0.000 0.827 53 D CB -0.521 40.310 40.800 0.053 0.000 0.966 53 D HN 0.179 nan 8.370 nan 0.000 0.456 54 V N 0.929 120.716 119.914 -0.213 0.000 2.255 54 V HA -0.232 3.888 4.120 0.000 0.000 0.247 54 V C 2.580 178.560 176.094 -0.190 0.000 1.051 54 V CA 1.548 63.672 62.300 -0.293 0.000 1.018 54 V CB -0.350 31.317 31.823 -0.260 0.000 0.641 54 V HN 0.158 nan 8.190 nan 0.000 0.445 55 R N -0.416 119.927 120.500 -0.262 0.000 2.083 55 R HA -0.232 4.108 4.340 0.000 0.000 0.237 55 R C 2.446 178.797 176.300 0.085 0.000 1.137 55 R CA 2.080 58.076 56.100 -0.173 0.000 0.951 55 R CB -0.364 29.628 30.300 -0.515 0.000 0.851 55 R HN 0.694 nan 8.270 nan 0.000 0.434 56 E N 0.024 120.257 120.200 0.056 0.000 2.106 56 E HA -0.159 4.191 4.350 0.000 0.000 0.192 56 E C 1.787 178.488 176.600 0.168 0.000 0.984 56 E CA 1.092 57.582 56.400 0.150 0.000 0.806 56 E CB -0.020 29.795 29.700 0.193 0.000 0.750 56 E HN 0.345 nan 8.360 nan 0.000 0.458 57 A N 0.520 123.366 122.820 0.043 0.000 1.933 57 A HA -0.139 4.181 4.320 0.000 0.000 0.218 57 A C 1.935 179.463 177.584 -0.094 0.000 1.175 57 A CA 1.044 53.007 52.037 -0.124 0.000 0.628 57 A CB -0.992 17.695 19.000 -0.522 0.000 0.814 57 A HN 0.410 nan 8.150 nan 0.000 0.444 58 F N -0.129 119.814 119.950 -0.013 0.000 2.250 58 F HA -0.177 4.350 4.527 0.000 0.000 0.301 58 F C 1.927 177.737 175.800 0.017 0.000 1.077 58 F CA 1.563 59.576 58.000 0.022 0.000 1.348 58 F CB 0.226 39.284 39.000 0.096 0.000 1.040 58 F HN 0.203 nan 8.300 nan 0.000 0.509 59 V N -4.087 115.953 119.914 0.209 0.000 3.319 59 V HA 0.196 4.316 4.120 0.000 0.000 0.317 59 V C -0.176 175.963 176.094 0.076 0.000 1.411 59 V CA -0.351 62.008 62.300 0.099 0.000 1.112 59 V CB -0.209 31.643 31.823 0.047 0.000 1.031 59 V HN -0.036 nan 8.190 nan 0.000 0.448 60 D N 3.211 123.662 120.400 0.086 0.000 2.339 60 D HA 0.302 4.942 4.640 0.000 0.000 0.241 60 D C -1.107 175.219 176.300 0.043 0.000 1.183 60 D CA -2.175 51.868 54.000 0.073 0.000 0.859 60 D CB 2.026 42.904 40.800 0.131 0.000 1.067 60 D HN 0.208 nan 8.370 nan 0.000 0.484 61 P HA -0.085 nan 4.420 nan 0.000 0.225 61 P C 0.824 178.126 177.300 0.003 0.000 1.148 61 P CA 0.550 63.663 63.100 0.022 0.000 0.779 61 P CB 0.363 32.073 31.700 0.016 0.000 0.780 62 R N -0.618 119.876 120.500 -0.010 0.000 2.276 62 R HA 0.128 4.468 4.340 0.000 0.000 0.203 62 R C 0.932 177.193 176.300 -0.064 0.000 1.017 62 R CA 0.304 56.376 56.100 -0.048 0.000 1.010 62 R CB -0.360 29.916 30.300 -0.041 0.000 0.900 62 R HN 0.242 nan 8.270 nan 0.000 0.469 63 L N 1.664 122.871 121.223 -0.026 0.000 2.315 63 L HA 0.195 4.535 4.340 0.000 0.000 0.278 63 L C 0.101 176.979 176.870 0.012 0.000 1.088 63 L CA -0.408 54.410 54.840 -0.036 0.000 0.899 63 L CB 1.260 43.276 42.059 -0.072 0.000 1.277 63 L HN 0.002 nan 8.230 nan 0.000 0.431 64 S N 1.721 117.457 115.700 0.059 0.000 2.672 64 S HA 0.334 4.804 4.470 0.000 0.000 0.276 64 S C 0.977 175.748 174.600 0.284 0.000 1.207 64 S CA -0.631 57.670 58.200 0.167 0.000 1.002 64 S CB 1.136 64.455 63.200 0.198 0.000 0.998 64 S HN 0.456 nan 8.310 nan 0.000 0.542 65 K N 1.199 121.762 120.400 0.271 0.000 2.404 65 K HA 0.165 4.485 4.320 0.000 0.000 0.194 65 K C -0.286 176.524 176.600 0.349 0.000 1.023 65 K CA 0.075 56.539 56.287 0.296 0.000 1.094 65 K CB -0.247 32.306 32.500 0.088 0.000 0.841 65 K HN 0.556 nan 8.250 nan 0.000 0.523 66 D N 1.335 121.916 120.400 0.302 0.000 2.352 66 D HA -0.041 4.599 4.640 0.000 0.000 0.245 66 D C 1.094 177.285 176.300 -0.182 0.000 1.224 66 D CA -0.441 53.624 54.000 0.108 0.000 0.879 66 D CB 0.395 41.243 40.800 0.081 0.000 1.057 66 D HN 0.102 nan 8.370 nan 0.000 0.491 67 W N 5.268 126.096 121.300 -0.786 0.000 2.611 67 W HA -0.012 4.648 4.660 0.000 0.000 0.251 67 W C 0.950 177.044 176.519 -0.708 0.000 1.265 67 W CA -0.083 56.420 57.345 -1.403 0.000 1.295 67 W CB -0.990 27.973 29.460 -0.829 0.000 1.129 67 W HN 0.368 nan 8.180 nan 0.000 0.630 68 R N -0.057 120.262 120.500 -0.301 0.000 2.237 68 R HA -0.106 4.234 4.340 0.000 0.000 0.219 68 R C 1.680 177.790 176.300 -0.316 0.000 1.080 68 R CA 1.458 57.328 56.100 -0.384 0.000 0.995 68 R CB -0.795 29.337 30.300 -0.281 0.000 0.875 68 R HN 0.364 nan 8.270 nan 0.000 0.462 69 H N -0.010 118.967 119.070 -0.155 0.000 2.518 69 H HA -0.058 4.498 4.556 0.000 0.000 0.292 69 H C 1.808 177.116 175.328 -0.033 0.000 1.068 69 H CA 1.048 57.062 56.048 -0.056 0.000 1.275 69 H CB 0.100 29.884 29.762 0.035 0.000 1.375 69 H HN 0.114 nan 8.280 nan 0.000 0.563 70 R N 0.097 120.597 120.500 0.001 0.000 2.148 70 R HA 0.014 4.354 4.340 0.000 0.000 0.227 70 R C 0.135 176.415 176.300 -0.033 0.000 1.103 70 R CA 0.468 56.580 56.100 0.021 0.000 0.983 70 R CB 0.098 30.387 30.300 -0.018 0.000 0.874 70 R HN 0.212 nan 8.270 nan 0.000 0.451 71 L N 1.964 123.127 121.223 -0.100 0.000 2.399 71 L HA 0.337 4.677 4.340 0.000 0.000 0.265 71 L C -1.980 174.854 176.870 -0.061 0.000 1.089 71 L CA -2.476 52.301 54.840 -0.105 0.000 0.802 71 L CB 0.660 42.615 42.059 -0.173 0.000 1.180 71 L HN -0.103 nan 8.230 nan 0.000 0.454 72 P HA 0.029 nan 4.420 nan 0.000 0.274 72 P C 0.008 177.281 177.300 -0.045 0.000 1.237 72 P CA -0.287 62.793 63.100 -0.033 0.000 0.793 72 P CB 1.026 32.709 31.700 -0.029 0.000 0.977 73 E N 1.806 121.988 120.200 -0.031 0.000 2.130 73 E HA -0.254 4.096 4.350 0.000 0.000 0.196 73 E C 1.187 177.761 176.600 -0.043 0.000 0.998 73 E CA 2.205 58.584 56.400 -0.036 0.000 0.806 73 E CB -0.924 28.764 29.700 -0.020 0.000 0.738 73 E HN 0.517 nan 8.360 nan 0.000 0.459 74 D N -0.524 119.854 120.400 -0.037 0.000 2.309 74 D HA -0.182 4.458 4.640 0.000 0.000 0.212 74 D C 1.273 177.543 176.300 -0.051 0.000 0.968 74 D CA 0.864 54.841 54.000 -0.038 0.000 0.882 74 D CB -0.270 40.512 40.800 -0.030 0.000 0.918 74 D HN 0.196 nan 8.370 nan 0.000 0.503 75 Q N -0.443 119.318 119.800 -0.066 0.000 2.319 75 Q HA 0.206 4.546 4.340 0.000 0.000 0.202 75 Q C 1.704 177.640 176.000 -0.107 0.000 0.896 75 Q CA 0.053 55.804 55.803 -0.086 0.000 0.942 75 Q CB 0.423 29.101 28.738 -0.100 0.000 1.083 75 Q HN 0.451 nan 8.270 nan 0.000 0.510 76 R N -0.160 120.280 120.500 -0.099 0.000 2.127 76 R HA 0.146 4.486 4.340 0.000 0.000 0.217 76 R C 2.090 178.339 176.300 -0.086 0.000 1.074 76 R CA 0.812 56.842 56.100 -0.116 0.000 0.991 76 R CB -0.039 30.190 30.300 -0.119 0.000 0.895 76 R HN 0.099 nan 8.270 nan 0.000 0.450 77 A N 1.586 124.368 122.820 -0.062 0.000 1.902 77 A HA -0.172 4.148 4.320 0.000 0.000 0.217 77 A C 1.228 178.790 177.584 -0.037 0.000 1.181 77 A CA 1.711 53.723 52.037 -0.043 0.000 0.623 77 A CB -0.204 18.776 19.000 -0.034 0.000 0.818 77 A HN 0.117 nan 8.150 nan 0.000 0.443 78 D N -1.605 118.767 120.400 -0.046 0.000 2.340 78 D HA 0.148 4.788 4.640 0.000 0.000 0.220 78 D C 0.381 176.657 176.300 -0.040 0.000 1.039 78 D CA 0.246 54.224 54.000 -0.038 0.000 0.866 78 D CB 0.027 40.804 40.800 -0.039 0.000 0.913 78 D HN 0.405 nan 8.370 nan 0.000 0.523 79 M N 2.013 121.577 119.600 -0.060 0.000 2.188 79 M HA 0.307 4.788 4.480 0.000 0.000 0.357 79 M C -2.463 173.855 176.300 0.029 0.000 1.204 79 M CA -2.158 53.102 55.300 -0.066 0.000 1.095 79 M CB 1.283 33.766 32.600 -0.195 0.000 1.604 79 M HN -0.308 nan 8.290 nan 0.000 0.464 80 P HA 0.095 nan 4.420 nan 0.000 0.269 80 P C -0.376 177.109 177.300 0.308 0.000 1.217 80 P CA 0.023 63.228 63.100 0.175 0.000 0.783 80 P CB 0.272 32.086 31.700 0.191 0.000 0.898 81 A N 1.752 124.683 122.820 0.185 0.000 2.070 81 A HA 0.026 4.346 4.320 0.000 0.000 0.220 81 A C 1.027 178.657 177.584 0.077 0.000 1.159 81 A CA 1.781 53.919 52.037 0.168 0.000 0.656 81 A CB -0.910 18.129 19.000 0.064 0.000 0.800 81 A HN 0.756 nan 8.150 nan 0.000 0.453 82 T N -6.530 107.990 114.554 -0.056 0.000 2.853 82 T HA 0.516 4.867 4.350 0.000 0.000 0.311 82 T C -2.637 171.748 174.700 -0.525 0.000 1.307 82 T CA -0.801 60.950 62.100 -0.581 0.000 1.019 82 T CB 1.916 70.593 68.868 -0.317 0.000 1.264 82 T HN -0.095 nan 8.240 nan 0.000 0.497 83 P HA 0.146 nan 4.420 nan 0.000 0.225 83 P C 0.441 177.633 177.300 -0.180 0.000 1.156 83 P CA 0.851 63.702 63.100 -0.414 0.000 0.787 83 P CB 0.185 31.599 31.700 -0.477 0.000 0.802 84 T N -0.064 114.371 114.554 -0.198 0.000 3.193 84 T HA 0.324 4.674 4.350 0.000 0.000 0.332 84 T C -3.135 171.514 174.700 -0.085 0.000 1.208 84 T CA -1.793 60.256 62.100 -0.086 0.000 1.080 84 T CB 1.834 70.675 68.868 -0.045 0.000 1.180 84 T HN -0.220 nan 8.240 nan 0.000 0.469 85 P HA 0.234 nan 4.420 nan 0.000 0.231 85 P C -0.221 177.072 177.300 -0.012 0.000 1.756 85 P CA -0.222 62.862 63.100 -0.027 0.000 0.990 85 P CB -0.525 31.174 31.700 -0.002 0.000 1.973 86 M N 1.682 121.268 119.600 -0.024 0.000 2.274 86 M HA 0.313 4.793 4.480 0.000 0.000 0.344 86 M C 2.115 178.434 176.300 0.031 0.000 1.161 86 M CA -0.578 54.721 55.300 -0.002 0.000 1.126 86 M CB 1.656 34.248 32.600 -0.013 0.000 1.522 86 M HN 0.052 nan 8.290 nan 0.000 0.461 87 M N 1.480 121.120 119.600 0.068 0.000 2.296 87 M HA -0.053 4.427 4.480 0.000 0.000 0.265 87 M C 1.486 177.960 176.300 0.290 0.000 1.064 87 M CA 1.819 57.222 55.300 0.171 0.000 1.109 87 M CB -0.429 32.241 32.600 0.118 0.000 1.396 87 M HN 0.740 nan 8.290 nan 0.000 0.430 88 I N 1.200 121.863 120.570 0.156 0.000 2.916 88 I HA -0.134 4.036 4.170 0.000 0.000 0.267 88 I C 1.070 177.145 176.117 -0.069 0.000 1.263 88 I CA 0.876 62.206 61.300 0.051 0.000 1.471 88 I CB 0.132 38.136 38.000 0.008 0.000 1.089 88 I HN 0.399 nan 8.210 nan 0.000 0.468 89 L N 0.221 121.439 121.223 -0.008 0.000 2.818 89 L HA 0.327 4.667 4.340 0.000 0.000 0.243 89 L C -0.023 176.850 176.870 0.005 0.000 1.185 89 L CA -0.122 54.690 54.840 -0.046 0.000 0.988 89 L CB -0.070 41.908 42.059 -0.135 0.000 1.292 89 L HN 0.139 nan 8.230 nan 0.000 0.519 90 M N -0.814 118.851 119.600 0.108 0.000 2.591 90 M HA 0.403 4.884 4.480 0.000 0.000 0.306 90 M C -1.155 175.282 176.300 0.229 0.000 1.190 90 M CA -0.677 54.718 55.300 0.158 0.000 0.889 90 M CB 2.653 35.361 32.600 0.180 0.000 1.728 90 M HN -0.144 nan 8.290 nan 0.000 0.458 91 D N 1.426 121.934 120.400 0.180 0.000 2.387 91 D HA 0.504 5.145 4.640 0.000 0.000 0.255 91 D C -2.390 174.006 176.300 0.159 0.000 1.081 91 D CA -1.291 52.805 54.000 0.160 0.000 0.994 91 D CB 0.582 41.470 40.800 0.145 0.000 1.127 91 D HN 0.162 nan 8.370 nan 0.000 0.513 92 P HA 0.092 nan 4.420 nan 0.000 0.270 92 P C -1.597 175.753 177.300 0.083 0.000 1.223 92 P CA -0.643 62.525 63.100 0.113 0.000 0.785 92 P CB 0.124 31.873 31.700 0.081 0.000 0.923 93 P HA -0.043 nan 4.420 nan 0.000 0.235 93 P C 0.409 177.738 177.300 0.048 0.000 1.177 93 P CA 0.927 64.058 63.100 0.051 0.000 0.785 93 P CB 0.250 31.968 31.700 0.031 0.000 0.885 94 D N -0.409 120.027 120.400 0.060 0.000 2.117 94 D HA -0.203 4.437 4.640 0.000 0.000 0.197 94 D C 1.965 178.295 176.300 0.050 0.000 0.987 94 D CA 1.070 55.098 54.000 0.047 0.000 0.829 94 D CB -0.943 39.888 40.800 0.052 0.000 0.961 94 D HN 0.373 nan 8.370 nan 0.000 0.460 95 H N 1.031 120.117 119.070 0.027 0.000 2.319 95 H HA -0.125 4.431 4.556 0.000 0.000 0.297 95 H C 1.514 176.834 175.328 -0.013 0.000 1.097 95 H CA 2.198 58.258 56.048 0.021 0.000 1.285 95 H CB 0.011 29.788 29.762 0.024 0.000 1.368 95 H HN 0.046 nan 8.280 nan 0.000 0.495 96 T N 1.233 115.726 114.554 -0.102 0.000 2.665 96 T HA -0.221 4.129 4.350 0.000 0.000 0.268 96 T C 2.148 176.756 174.700 -0.154 0.000 1.035 96 T CA 1.820 63.838 62.100 -0.137 0.000 1.151 96 T CB -0.346 68.516 68.868 -0.010 0.000 0.862 96 T HN 0.403 nan 8.240 nan 0.000 0.438 97 R N 0.839 121.284 120.500 -0.091 0.000 2.082 97 R HA -0.066 4.274 4.340 0.000 0.000 0.234 97 R C 2.454 178.700 176.300 -0.089 0.000 1.136 97 R CA 1.502 57.561 56.100 -0.067 0.000 0.935 97 R CB -0.557 29.723 30.300 -0.033 0.000 0.842 97 R HN 0.369 nan 8.270 nan 0.000 0.430 98 L N 0.196 121.353 121.223 -0.109 0.000 2.083 98 L HA -0.131 4.209 4.340 0.000 0.000 0.209 98 L C 2.839 179.626 176.870 -0.137 0.000 1.083 98 L CA 1.325 56.106 54.840 -0.099 0.000 0.752 98 L CB -0.402 41.614 42.059 -0.071 0.000 0.899 98 L HN 0.213 nan 8.230 nan 0.000 0.433 99 R N 0.951 121.295 120.500 -0.261 0.000 2.066 99 R HA -0.166 4.174 4.340 0.000 0.000 0.232 99 R C 2.225 178.451 176.300 -0.122 0.000 1.131 99 R CA 1.635 57.588 56.100 -0.246 0.000 0.955 99 R CB -0.347 29.671 30.300 -0.470 0.000 0.851 99 R HN 0.157 nan 8.270 nan 0.000 0.432 100 K N 0.115 120.448 120.400 -0.113 0.000 2.063 100 K HA -0.153 4.167 4.320 0.000 0.000 0.208 100 K C 2.068 178.653 176.600 -0.026 0.000 1.048 100 K CA 1.700 57.954 56.287 -0.054 0.000 0.928 100 K CB -0.331 32.139 32.500 -0.050 0.000 0.713 100 K HN 0.300 nan 8.250 nan 0.000 0.442 101 L N 0.430 121.634 121.223 -0.031 0.000 2.043 101 L HA -0.185 4.155 4.340 0.000 0.000 0.212 101 L C 2.220 179.101 176.870 0.019 0.000 1.075 101 L CA 1.340 56.175 54.840 -0.009 0.000 0.752 101 L CB -0.090 41.959 42.059 -0.017 0.000 0.891 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 V N -1.106 118.824 119.914 0.026 0.000 3.565 102 V HA 0.096 4.216 4.120 0.000 0.000 0.260 102 V C 2.213 178.410 176.094 0.172 0.000 1.231 102 V CA 0.991 63.350 62.300 0.098 0.000 1.100 102 V CB 0.454 32.318 31.823 0.067 0.000 0.807 102 V HN 0.536 nan 8.190 nan 0.000 0.454 103 G N 0.383 109.236 108.800 0.089 0.000 2.469 103 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 103 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 103 G C 1.610 176.588 174.900 0.130 0.000 1.136 103 G CA 1.059 46.222 45.100 0.105 0.000 0.759 103 G HN 0.477 nan 8.290 nan 0.000 0.562 104 R N 0.289 120.839 120.500 0.083 0.000 2.120 104 R HA -0.006 4.334 4.340 0.000 0.000 0.234 104 R C 2.767 179.086 176.300 0.031 0.000 1.123 104 R CA 1.329 57.458 56.100 0.048 0.000 0.975 104 R CB -0.134 30.179 30.300 0.022 0.000 0.866 104 R HN 0.310 nan 8.270 nan 0.000 0.446 105 S N -0.457 115.273 115.700 0.049 0.000 2.522 105 S HA 0.032 4.502 4.470 0.000 0.000 0.227 105 S C 0.440 174.831 174.600 -0.347 0.000 0.986 105 S CA 0.626 58.751 58.200 -0.126 0.000 0.929 105 S CB 0.140 63.261 63.200 -0.131 0.000 0.769 105 S HN 0.188 nan 8.310 nan 0.000 0.529 106 F N 1.937 121.881 119.950 -0.011 0.000 2.698 106 F HA 0.197 4.724 4.527 0.000 0.000 0.304 106 F C 1.284 177.080 175.800 -0.007 0.000 1.108 106 F CA -0.657 57.336 58.000 -0.011 0.000 1.263 106 F CB -0.292 38.699 39.000 -0.014 0.000 1.013 106 F HN -0.002 nan 8.300 nan 0.000 0.532 107 T N -1.974 112.627 114.554 0.080 0.000 2.855 107 T HA 0.099 4.449 4.350 0.000 0.000 0.314 107 T C 1.687 176.409 174.700 0.038 0.000 1.077 107 T CA 0.011 62.144 62.100 0.055 0.000 1.095 107 T CB 1.449 70.332 68.868 0.026 0.000 0.987 107 T HN 0.146 nan 8.240 nan 0.000 0.546 108 V N 0.611 120.548 119.914 0.039 0.000 2.469 108 V HA -0.130 3.990 4.120 0.000 0.000 0.251 108 V C 2.586 178.690 176.094 0.016 0.000 1.064 108 V CA 1.762 64.082 62.300 0.033 0.000 1.066 108 V CB -1.126 30.719 31.823 0.037 0.000 0.667 108 V HN 0.963 nan 8.190 nan 0.000 0.461 109 R N -0.019 120.485 120.500 0.008 0.000 2.070 109 R HA -0.114 4.226 4.340 0.000 0.000 0.233 109 R C 2.691 178.981 176.300 -0.017 0.000 1.137 109 R CA 1.719 57.817 56.100 -0.002 0.000 0.945 109 R CB -0.313 29.985 30.300 -0.004 0.000 0.845 109 R HN 0.451 nan 8.270 nan 0.000 0.430 110 R N 0.016 120.497 120.500 -0.032 0.000 2.096 110 R HA -0.145 4.195 4.340 0.000 0.000 0.240 110 R C 2.224 178.484 176.300 -0.068 0.000 1.139 110 R CA 1.510 57.571 56.100 -0.064 0.000 0.952 110 R CB -0.404 29.832 30.300 -0.106 0.000 0.854 110 R HN 0.329 nan 8.270 nan 0.000 0.436 111 M N 0.695 120.266 119.600 -0.049 0.000 2.175 111 M HA -0.084 4.396 4.480 0.000 0.000 0.264 111 M C 1.619 177.912 176.300 -0.012 0.000 1.063 111 M CA 1.198 56.478 55.300 -0.032 0.000 1.119 111 M CB -1.165 31.439 32.600 0.008 0.000 1.377 111 M HN 0.052 nan 8.290 nan 0.000 0.415 112 N N 0.977 119.675 118.700 -0.002 0.000 2.149 112 N HA -0.156 4.584 4.740 0.000 0.000 0.188 112 N C 1.463 176.971 175.510 -0.004 0.000 1.019 112 N CA 1.105 54.158 53.050 0.004 0.000 0.857 112 N CB -0.340 38.153 38.487 0.010 0.000 0.997 112 N HN 0.532 nan 8.380 nan 0.000 0.426 113 E N 0.330 120.520 120.200 -0.015 0.000 2.333 113 E HA -0.069 4.281 4.350 0.000 0.000 0.198 113 E C 1.433 178.020 176.600 -0.022 0.000 1.007 113 E CA 0.345 56.733 56.400 -0.019 0.000 0.845 113 E CB -0.026 29.657 29.700 -0.029 0.000 0.766 113 E HN 0.378 nan 8.360 nan 0.000 0.507 114 L N 0.270 121.478 121.223 -0.025 0.000 2.509 114 L HA -0.019 4.321 4.340 0.000 0.000 0.222 114 L C 2.350 179.214 176.870 -0.011 0.000 1.123 114 L CA 0.208 55.033 54.840 -0.025 0.000 0.856 114 L CB -0.053 41.984 42.059 -0.036 0.000 0.985 114 L HN 0.109 nan 8.230 nan 0.000 0.456 115 E N 1.336 121.535 120.200 -0.002 0.000 2.097 115 E HA -0.233 4.117 4.350 0.000 0.000 0.196 115 E C -0.678 175.927 176.600 0.008 0.000 1.000 115 E CA 1.604 58.009 56.400 0.008 0.000 0.804 115 E CB -0.511 29.198 29.700 0.015 0.000 0.740 115 E HN 0.279 nan 8.360 nan 0.000 0.454 116 P HA -0.170 nan 4.420 nan 0.000 0.215 116 P C 1.092 178.394 177.300 0.003 0.000 1.157 116 P CA 1.582 64.685 63.100 0.005 0.000 0.868 116 P CB -0.061 31.640 31.700 0.001 0.000 0.788 117 R N 0.093 120.591 120.500 -0.004 0.000 2.092 117 R HA -0.011 4.329 4.340 0.000 0.000 0.231 117 R C 2.145 178.441 176.300 -0.007 0.000 1.119 117 R CA 1.391 57.487 56.100 -0.007 0.000 0.970 117 R CB -1.595 28.697 30.300 -0.014 0.000 0.864 117 R HN 0.131 nan 8.270 nan 0.000 0.440 118 I N -0.108 120.457 120.570 -0.008 0.000 2.226 118 I HA -0.271 3.899 4.170 0.000 0.000 0.245 118 I C 1.858 177.975 176.117 0.001 0.000 1.100 118 I CA 1.825 63.118 61.300 -0.011 0.000 1.374 118 I CB -0.515 37.480 38.000 -0.007 0.000 1.057 118 I HN 0.191 nan 8.210 nan 0.000 0.413 119 T N -0.099 114.463 114.554 0.014 0.000 2.684 119 T HA -0.264 4.086 4.350 0.000 0.000 0.267 119 T C 1.805 176.522 174.700 0.027 0.000 1.036 119 T CA 1.753 63.869 62.100 0.027 0.000 1.148 119 T CB -0.327 68.557 68.868 0.028 0.000 0.863 119 T HN 0.428 nan 8.240 nan 0.000 0.436 120 E N 0.508 120.719 120.200 0.018 0.000 2.070 120 E HA -0.161 4.189 4.350 0.000 0.000 0.197 120 E C 2.159 178.770 176.600 0.017 0.000 1.004 120 E CA 1.262 57.672 56.400 0.016 0.000 0.805 120 E CB -0.285 29.421 29.700 0.009 0.000 0.744 120 E HN 0.490 nan 8.360 nan 0.000 0.451 121 I N 0.806 121.380 120.570 0.006 0.000 2.163 121 I HA -0.291 3.879 4.170 0.000 0.000 0.243 121 I C 2.554 178.680 176.117 0.014 0.000 1.085 121 I CA 1.183 62.482 61.300 -0.002 0.000 1.347 121 I CB -0.326 37.657 38.000 -0.029 0.000 1.044 121 I HN 0.205 nan 8.210 nan 0.000 0.408 122 A N 0.158 122.991 122.820 0.021 0.000 1.978 122 A HA -0.242 4.078 4.320 0.000 0.000 0.220 122 A C 1.931 179.602 177.584 0.144 0.000 1.170 122 A CA 2.037 54.124 52.037 0.083 0.000 0.636 122 A CB -0.558 18.497 19.000 0.092 0.000 0.810 122 A HN 0.361 nan 8.150 nan 0.000 0.448 123 D N -0.242 120.208 120.400 0.084 0.000 2.077 123 D HA -0.077 4.563 4.640 0.000 0.000 0.196 123 D C 2.202 178.538 176.300 0.060 0.000 0.986 123 D CA 1.615 55.655 54.000 0.067 0.000 0.829 123 D CB -0.943 39.882 40.800 0.043 0.000 0.983 123 D HN 0.379 nan 8.370 nan 0.000 0.453 124 G N 0.975 109.804 108.800 0.048 0.000 2.469 124 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 124 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 124 G C 1.840 176.774 174.900 0.055 0.000 1.136 124 G CA 0.583 45.707 45.100 0.040 0.000 0.759 124 G HN 0.243 nan 8.290 nan 0.000 0.562 125 L N -0.334 120.943 121.223 0.091 0.000 2.017 125 L HA 0.005 4.345 4.340 0.000 0.000 0.208 125 L C 2.927 179.867 176.870 0.117 0.000 1.073 125 L CA 0.636 55.559 54.840 0.137 0.000 0.745 125 L CB -0.359 41.839 42.059 0.233 0.000 0.894 125 L HN 0.195 nan 8.230 nan 0.000 0.432 126 L N -0.558 120.727 121.223 0.104 0.000 2.093 126 L HA -0.152 4.188 4.340 0.000 0.000 0.208 126 L C 2.812 179.674 176.870 -0.012 0.000 1.085 126 L CA 0.954 55.790 54.840 -0.006 0.000 0.755 126 L CB -0.684 41.364 42.059 -0.017 0.000 0.904 126 L HN 0.228 nan 8.230 nan 0.000 0.435 127 A N 0.063 122.890 122.820 0.013 0.000 2.019 127 A HA -0.096 4.224 4.320 0.000 0.000 0.219 127 A C 2.228 179.813 177.584 0.001 0.000 1.164 127 A CA 1.706 53.746 52.037 0.005 0.000 0.644 127 A CB -0.798 18.209 19.000 0.013 0.000 0.805 127 A HN 0.455 nan 8.150 nan 0.000 0.449 128 G N -1.376 107.428 108.800 0.008 0.000 2.986 128 G HA2 0.378 4.338 3.960 0.000 0.000 0.213 128 G HA3 0.378 4.338 3.960 0.000 0.000 0.213 128 G C 0.417 175.314 174.900 -0.005 0.000 1.156 128 G CA -0.336 44.767 45.100 0.005 0.000 0.763 128 G HN 0.352 nan 8.290 nan 0.000 0.547 129 L N 2.570 123.783 121.223 -0.016 0.000 2.360 129 L HA 0.259 4.599 4.340 0.000 0.000 0.276 129 L C -1.725 175.119 176.870 -0.043 0.000 1.121 129 L CA -1.760 53.059 54.840 -0.035 0.000 0.845 129 L CB 0.930 42.947 42.059 -0.070 0.000 1.143 129 L HN -0.045 nan 8.230 nan 0.000 0.452 130 P HA -0.049 nan 4.420 nan 0.000 0.256 130 P C 0.660 177.932 177.300 -0.047 0.000 1.173 130 P CA 0.204 63.282 63.100 -0.037 0.000 0.768 130 P CB 0.397 32.077 31.700 -0.034 0.000 0.758 131 T N 0.761 115.291 114.554 -0.040 0.000 2.737 131 T HA -0.096 4.254 4.350 0.000 0.000 0.269 131 T C 0.639 175.314 174.700 -0.041 0.000 1.040 131 T CA 1.394 63.469 62.100 -0.041 0.000 1.142 131 T CB -0.162 68.687 68.868 -0.031 0.000 0.861 131 T HN 0.501 nan 8.240 nan 0.000 0.456 132 D N -1.149 119.230 120.400 -0.035 0.000 2.570 132 D HA 0.530 5.170 4.640 0.000 0.000 0.244 132 D C -0.063 176.218 176.300 -0.031 0.000 1.178 132 D CA 0.142 54.123 54.000 -0.033 0.000 0.881 132 D CB 2.508 43.292 40.800 -0.026 0.000 1.453 132 D HN 0.349 nan 8.370 nan 0.000 0.447 133 G N 1.119 109.901 108.800 -0.030 0.000 2.663 133 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 133 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 133 G C -3.120 171.759 174.900 -0.034 0.000 1.246 133 G CA -1.165 43.918 45.100 -0.029 0.000 0.795 133 G HN 0.302 nan 8.290 nan 0.000 0.627 134 P HA 0.550 nan 4.420 nan 0.000 0.285 134 P C 0.100 177.378 177.300 -0.037 0.000 1.259 134 P CA -0.397 62.682 63.100 -0.035 0.000 0.794 134 P CB 1.613 33.295 31.700 -0.030 0.000 0.940 135 V N -0.517 119.371 119.914 -0.043 0.000 2.823 135 V HA 0.568 4.688 4.120 0.000 0.000 0.312 135 V C -0.658 175.414 176.094 -0.037 0.000 1.072 135 V CA -1.000 61.277 62.300 -0.039 0.000 0.937 135 V CB 2.150 33.947 31.823 -0.043 0.000 1.013 135 V HN 0.297 nan 8.190 nan 0.000 0.430 136 D N 2.941 123.323 120.400 -0.029 0.000 2.352 136 D HA 0.186 4.827 4.640 0.000 0.000 0.245 136 D C 0.601 176.899 176.300 -0.002 0.000 1.224 136 D CA -0.078 53.906 54.000 -0.027 0.000 0.879 136 D CB 1.276 42.054 40.800 -0.036 0.000 1.057 136 D HN 0.666 nan 8.370 nan 0.000 0.491 137 L N 4.951 126.174 121.223 -0.001 0.000 2.156 137 L HA -0.108 4.232 4.340 0.000 0.000 0.208 137 L C 1.816 178.748 176.870 0.104 0.000 1.095 137 L CA 1.209 56.074 54.840 0.042 0.000 0.770 137 L CB -0.240 41.819 42.059 0.001 0.000 0.914 137 L HN 0.448 nan 8.230 nan 0.000 0.439 138 M N -0.449 119.184 119.600 0.056 0.000 2.200 138 M HA -0.234 4.246 4.480 0.000 0.000 0.261 138 M C 2.421 178.779 176.300 0.096 0.000 1.074 138 M CA 1.895 57.237 55.300 0.069 0.000 1.098 138 M CB -1.570 31.037 32.600 0.011 0.000 1.268 138 M HN 0.273 nan 8.290 nan 0.000 0.432 139 R N 0.188 120.696 120.500 0.015 0.000 2.105 139 R HA -0.157 4.183 4.340 0.000 0.000 0.239 139 R C 1.561 177.904 176.300 0.071 0.000 1.135 139 R CA 1.434 57.517 56.100 -0.029 0.000 0.967 139 R CB 0.003 30.238 30.300 -0.108 0.000 0.861 139 R HN 0.355 nan 8.270 nan 0.000 0.442 140 E N -1.436 118.814 120.200 0.084 0.000 2.474 140 E HA -0.060 4.290 4.350 0.000 0.000 0.194 140 E C 0.233 176.955 176.600 0.203 0.000 1.041 140 E CA 0.505 56.971 56.400 0.110 0.000 0.874 140 E CB 0.477 30.217 29.700 0.066 0.000 0.914 140 E HN 0.478 nan 8.360 nan 0.000 0.498 141 Y N -0.837 119.490 120.300 0.046 0.000 3.341 141 Y HA 0.255 4.806 4.550 0.000 0.000 0.179 141 Y C 2.030 177.957 175.900 0.044 0.000 0.929 141 Y CA 0.754 58.872 58.100 0.030 0.000 1.758 141 Y CB -0.304 38.154 38.460 -0.003 0.000 1.446 141 Y HN -0.089 nan 8.280 nan 0.000 0.337 142 A N 0.708 123.568 122.820 0.067 0.000 1.908 142 A HA -0.223 4.097 4.320 0.000 0.000 0.218 142 A C 1.975 179.557 177.584 -0.004 0.000 1.181 142 A CA 1.995 54.027 52.037 -0.009 0.000 0.627 142 A CB -1.414 17.643 19.000 0.095 0.000 0.818 142 A HN 0.666 nan 8.150 nan 0.000 0.445 143 F N 0.306 120.219 119.950 -0.061 0.000 2.146 143 F HA -0.175 4.352 4.527 0.000 0.000 0.298 143 F C 2.506 178.242 175.800 -0.106 0.000 1.096 143 F CA 2.032 59.993 58.000 -0.065 0.000 1.275 143 F CB -0.078 38.901 39.000 -0.036 0.000 1.008 143 F HN 0.183 nan 8.300 nan 0.000 0.480 144 Q N 0.479 120.261 119.800 -0.030 0.000 2.119 144 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 144 Q C 2.463 178.324 176.000 -0.232 0.000 0.972 144 Q CA 1.725 57.458 55.803 -0.117 0.000 0.847 144 Q CB -0.432 28.308 28.738 0.003 0.000 0.903 144 Q HN 0.528 nan 8.270 nan 0.000 0.433 145 I N 1.152 121.561 120.570 -0.268 0.000 2.163 145 I HA -0.219 3.951 4.170 0.000 0.000 0.240 145 I C -0.715 175.270 176.117 -0.218 0.000 1.081 145 I CA 1.134 62.289 61.300 -0.240 0.000 1.353 145 I CB -1.383 36.445 38.000 -0.286 0.000 1.054 145 I HN 0.133 nan 8.210 nan 0.000 0.407 146 P HA -0.082 nan 4.420 nan 0.000 0.218 146 P C 1.953 179.073 177.300 -0.301 0.000 1.149 146 P CA 1.090 64.059 63.100 -0.218 0.000 0.817 146 P CB -0.010 31.573 31.700 -0.196 0.000 0.785 147 V N -0.093 119.524 119.914 -0.495 0.000 2.307 147 V HA -0.257 3.863 4.120 0.000 0.000 0.245 147 V C 2.793 178.724 176.094 -0.272 0.000 1.045 147 V CA 1.913 63.861 62.300 -0.586 0.000 1.024 147 V CB -1.232 30.034 31.823 -0.927 0.000 0.651 147 V HN 0.110 nan 8.190 nan 0.000 0.449 148 Q N -0.448 119.234 119.800 -0.196 0.000 2.050 148 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 148 Q C 2.230 178.190 176.000 -0.068 0.000 0.980 148 Q CA 2.193 57.941 55.803 -0.092 0.000 0.840 148 Q CB -0.158 28.533 28.738 -0.077 0.000 0.898 148 Q HN 0.533 nan 8.270 nan 0.000 0.424 149 V N 0.499 120.361 119.914 -0.086 0.000 2.287 149 V HA -0.281 3.839 4.120 0.000 0.000 0.248 149 V C 2.160 178.234 176.094 -0.035 0.000 1.053 149 V CA 1.750 64.017 62.300 -0.055 0.000 1.027 149 V CB -0.519 31.272 31.823 -0.053 0.000 0.646 149 V HN 0.415 nan 8.190 nan 0.000 0.447 150 I N -0.590 119.952 120.570 -0.045 0.000 2.353 150 I HA -0.177 3.993 4.170 0.000 0.000 0.248 150 I C 2.374 178.502 176.117 0.018 0.000 1.119 150 I CA 1.300 62.601 61.300 0.002 0.000 1.417 150 I CB -0.393 37.614 38.000 0.012 0.000 1.078 150 I HN 0.329 nan 8.210 nan 0.000 0.421 151 C N 0.261 119.574 119.300 0.021 0.000 2.413 151 C HA -0.173 4.287 4.460 0.000 0.000 0.276 151 C C 2.607 177.621 174.990 0.040 0.000 1.236 151 C CA 1.090 60.147 59.018 0.065 0.000 1.735 151 C CB -1.219 26.594 27.740 0.122 0.000 2.031 151 C HN 0.517 nan 8.230 nan 0.000 0.474 152 E N 0.140 120.350 120.200 0.017 0.000 2.072 152 E HA -0.186 4.164 4.350 0.000 0.000 0.191 152 E C 2.015 178.611 176.600 -0.006 0.000 0.985 152 E CA 0.828 57.232 56.400 0.006 0.000 0.801 152 E CB -0.251 29.445 29.700 -0.007 0.000 0.750 152 E HN 0.468 nan 8.360 nan 0.000 0.452 153 L N 0.790 122.006 121.223 -0.013 0.000 2.046 153 L HA -0.157 4.183 4.340 0.000 0.000 0.208 153 L C 1.911 178.774 176.870 -0.011 0.000 1.077 153 L CA 1.669 56.490 54.840 -0.031 0.000 0.747 153 L CB -0.237 41.798 42.059 -0.041 0.000 0.896 153 L HN 0.120 nan 8.230 nan 0.000 0.432 154 L N -0.856 120.376 121.223 0.015 0.000 2.209 154 L HA 0.206 4.546 4.340 0.000 0.000 0.207 154 L C 1.346 178.223 176.870 0.012 0.000 1.094 154 L CA 0.643 55.495 54.840 0.020 0.000 0.790 154 L CB -0.536 41.535 42.059 0.021 0.000 0.932 154 L HN 0.535 nan 8.230 nan 0.000 0.447 155 G N 0.949 109.760 108.800 0.018 0.000 2.270 155 G HA2 -0.207 3.753 3.960 0.000 0.000 0.224 155 G HA3 -0.207 3.753 3.960 0.000 0.000 0.224 155 G C -0.194 174.735 174.900 0.049 0.000 1.079 155 G CA -0.528 44.588 45.100 0.027 0.000 0.807 155 G HN 0.133 nan 8.290 nan 0.000 0.492 156 L N 0.710 121.974 121.223 0.068 0.000 2.281 156 L HA 0.389 4.729 4.340 0.000 0.000 0.285 156 L C -1.706 175.297 176.870 0.222 0.000 1.074 156 L CA -2.098 52.819 54.840 0.128 0.000 0.817 156 L CB 0.981 43.061 42.059 0.035 0.000 1.168 156 L HN -0.064 nan 8.230 nan 0.000 0.434 157 P HA 0.004 nan 4.420 nan 0.000 0.263 157 P C 0.412 177.858 177.300 0.244 0.000 1.195 157 P CA 0.002 63.236 63.100 0.223 0.000 0.762 157 P CB 1.090 32.924 31.700 0.223 0.000 0.799 158 A N 4.152 127.060 122.820 0.147 0.000 1.948 158 A HA -0.260 4.060 4.320 0.000 0.000 0.220 158 A C 1.844 179.449 177.584 0.035 0.000 1.177 158 A CA 1.768 53.860 52.037 0.091 0.000 0.636 158 A CB -0.992 18.041 19.000 0.056 0.000 0.815 158 A HN 0.541 nan 8.150 nan 0.000 0.449 159 E N 0.663 120.894 120.200 0.051 0.000 2.147 159 E HA -0.189 4.161 4.350 0.000 0.000 0.199 159 E C 0.812 177.395 176.600 -0.028 0.000 1.005 159 E CA 1.594 58.008 56.400 0.023 0.000 0.810 159 E CB -0.216 29.521 29.700 0.061 0.000 0.736 159 E HN 0.628 nan 8.360 nan 0.000 0.460 160 D N -0.731 119.664 120.400 -0.009 0.000 2.340 160 D HA 0.095 4.735 4.640 0.000 0.000 0.217 160 D C 1.270 177.116 176.300 -0.755 0.000 1.081 160 D CA -0.014 53.898 54.000 -0.146 0.000 0.842 160 D CB 0.098 41.028 40.800 0.217 0.000 0.934 160 D HN 0.092 nan 8.370 nan 0.000 0.511 161 R N 0.700 120.771 120.500 -0.716 0.000 2.091 161 R HA -0.122 4.218 4.340 0.000 0.000 0.238 161 R C 1.192 176.965 176.300 -0.877 0.000 1.136 161 R CA 1.151 56.616 56.100 -1.060 0.000 0.959 161 R CB 0.065 30.157 30.300 -0.347 0.000 0.856 161 R HN 0.070 nan 8.270 nan 0.000 0.437 162 D N 0.271 120.344 120.400 -0.545 0.000 2.144 162 D HA -0.122 4.518 4.640 0.000 0.000 0.200 162 D C 1.377 177.323 176.300 -0.590 0.000 0.978 162 D CA 1.092 54.836 54.000 -0.428 0.000 0.833 162 D CB -0.253 40.378 40.800 -0.281 0.000 0.961 162 D HN 0.144 nan 8.370 nan 0.000 0.470 163 D N 0.217 120.164 120.400 -0.756 0.000 2.078 163 D HA -0.136 4.504 4.640 0.000 0.000 0.193 163 D C 2.059 177.356 176.300 -1.672 0.000 0.990 163 D CA 0.810 54.127 54.000 -1.139 0.000 0.827 163 D CB -0.550 39.686 40.800 -0.940 0.000 0.975 163 D HN 0.370 nan 8.370 nan 0.000 0.451 164 F N 1.433 120.720 119.950 -1.105 0.000 2.325 164 F HA 0.012 4.539 4.527 0.000 0.000 0.299 164 F C 2.313 177.831 175.800 -0.471 0.000 1.090 164 F CA 0.973 58.524 58.000 -0.749 0.000 1.392 164 F CB -1.320 37.408 39.000 -0.454 0.000 1.053 164 F HN -0.079 nan 8.300 nan 0.000 0.521 165 S N 1.297 116.830 115.700 -0.277 0.000 2.368 165 S HA -0.149 4.321 4.470 0.000 0.000 0.225 165 S C 2.242 176.788 174.600 -0.090 0.000 1.030 165 S CA 0.936 59.130 58.200 -0.010 0.000 0.999 165 S CB -1.229 62.121 63.200 0.250 0.000 0.844 165 S HN 0.539 nan 8.310 nan 0.000 0.459 166 A N 1.244 123.895 122.820 -0.282 0.000 1.902 166 A HA 0.002 4.322 4.320 0.000 0.000 0.217 166 A C 2.092 179.651 177.584 -0.042 0.000 1.181 166 A CA 1.373 53.284 52.037 -0.210 0.000 0.623 166 A CB -1.121 17.691 19.000 -0.314 0.000 0.818 166 A HN 0.781 nan 8.150 nan 0.000 0.443 167 W N -0.232 121.062 121.300 -0.010 0.000 2.409 167 W HA -0.032 4.628 4.660 0.000 0.000 0.299 167 W C 2.879 179.400 176.519 0.003 0.000 1.203 167 W CA 0.698 58.044 57.345 0.002 0.000 1.298 167 W CB -1.578 27.889 29.460 0.011 0.000 1.127 167 W HN 0.420 nan 8.180 nan 0.000 0.528 168 S N 0.372 116.179 115.700 0.178 0.000 2.365 168 S HA -0.236 4.234 4.470 0.000 0.000 0.225 168 S C 2.277 176.940 174.600 0.105 0.000 1.039 168 S CA 2.437 60.690 58.200 0.088 0.000 1.033 168 S CB -0.700 62.464 63.200 -0.061 0.000 0.887 168 S HN 0.193 nan 8.310 nan 0.000 0.447 169 S N 0.067 115.828 115.700 0.101 0.000 2.382 169 S HA -0.064 4.406 4.470 0.000 0.000 0.228 169 S C 1.834 176.479 174.600 0.076 0.000 1.027 169 S CA 1.500 59.754 58.200 0.091 0.000 0.991 169 S CB -0.566 62.668 63.200 0.057 0.000 0.823 169 S HN 0.386 nan 8.310 nan 0.000 0.469 170 V N 1.786 121.753 119.914 0.088 0.000 2.515 170 V HA -0.061 4.059 4.120 0.000 0.000 0.250 170 V C 2.305 178.443 176.094 0.073 0.000 1.058 170 V CA 1.604 63.952 62.300 0.079 0.000 1.064 170 V CB -0.636 31.251 31.823 0.106 0.000 0.675 170 V HN 0.512 nan 8.190 nan 0.000 0.461 171 L N -1.098 120.176 121.223 0.085 0.000 2.395 171 L HA -0.020 4.320 4.340 0.000 0.000 0.218 171 L C 2.082 178.992 176.870 0.067 0.000 1.130 171 L CA 0.541 55.424 54.840 0.072 0.000 0.826 171 L CB -0.170 41.934 42.059 0.075 0.000 0.941 171 L HN 0.188 nan 8.230 nan 0.000 0.451 172 V N -1.765 118.193 119.914 0.073 0.000 3.263 172 V HA 0.039 4.159 4.120 0.000 0.000 0.248 172 V C 0.799 176.934 176.094 0.069 0.000 1.145 172 V CA 0.420 62.767 62.300 0.078 0.000 1.107 172 V CB 0.270 32.150 31.823 0.095 0.000 0.797 172 V HN 0.250 nan 8.190 nan 0.000 0.467 173 D N 0.878 121.307 120.400 0.048 0.000 2.356 173 D HA 0.052 4.692 4.640 0.000 0.000 0.258 173 D C 0.772 177.079 176.300 0.013 0.000 1.279 173 D CA 0.215 54.224 54.000 0.014 0.000 1.016 173 D CB 0.165 40.958 40.800 -0.012 0.000 1.107 173 D HN 0.312 nan 8.370 nan 0.000 0.544 174 D N -1.061 119.322 120.400 -0.028 0.000 2.400 174 D HA -0.044 4.596 4.640 0.000 0.000 0.243 174 D C -0.511 175.793 176.300 0.006 0.000 1.184 174 D CA -0.211 53.787 54.000 -0.004 0.000 0.853 174 D CB -0.605 40.168 40.800 -0.045 0.000 0.944 174 D HN -0.045 nan 8.370 nan 0.000 0.501 175 S N 1.467 117.174 115.700 0.012 0.000 2.573 175 S HA 0.236 4.706 4.470 0.000 0.000 0.277 175 S C -2.150 172.465 174.600 0.027 0.000 1.346 175 S CA -0.893 57.318 58.200 0.018 0.000 1.034 175 S CB 0.496 63.712 63.200 0.027 0.000 0.879 175 S HN 0.220 nan 8.310 nan 0.000 0.528 176 P HA 0.130 nan 4.420 nan 0.000 0.268 176 P C 0.480 177.799 177.300 0.031 0.000 1.208 176 P CA -0.100 63.016 63.100 0.027 0.000 0.777 176 P CB 0.305 32.019 31.700 0.023 0.000 0.875 177 A N 2.299 125.140 122.820 0.034 0.000 1.917 177 A HA -0.254 4.066 4.320 0.000 0.000 0.219 177 A C 1.787 179.390 177.584 0.032 0.000 1.182 177 A CA 2.127 54.187 52.037 0.038 0.000 0.633 177 A CB -1.314 17.712 19.000 0.043 0.000 0.819 177 A HN 0.504 nan 8.150 nan 0.000 0.448 178 D N 0.101 120.516 120.400 0.025 0.000 2.116 178 D HA -0.139 4.502 4.640 0.000 0.000 0.193 178 D C 1.435 177.746 176.300 0.018 0.000 0.998 178 D CA 1.676 55.687 54.000 0.019 0.000 0.836 178 D CB -0.438 40.372 40.800 0.016 0.000 0.951 178 D HN 0.446 nan 8.370 nan 0.000 0.449 179 D N 0.032 120.446 120.400 0.024 0.000 2.144 179 D HA -0.076 4.564 4.640 0.000 0.000 0.200 179 D C 1.960 178.279 176.300 0.032 0.000 0.978 179 D CA 0.829 54.847 54.000 0.029 0.000 0.833 179 D CB -0.022 40.799 40.800 0.034 0.000 0.961 179 D HN 0.207 nan 8.370 nan 0.000 0.470 180 K N 0.261 120.681 120.400 0.033 0.000 2.057 180 K HA -0.032 4.288 4.320 0.000 0.000 0.206 180 K C 1.804 178.416 176.600 0.019 0.000 1.050 180 K CA 0.638 56.946 56.287 0.036 0.000 0.935 180 K CB -0.054 32.470 32.500 0.041 0.000 0.715 180 K HN 0.092 nan 8.250 nan 0.000 0.439 181 N N 1.105 119.814 118.700 0.014 0.000 2.149 181 N HA -0.157 4.583 4.740 0.000 0.000 0.188 181 N C 1.799 177.291 175.510 -0.030 0.000 1.019 181 N CA 1.338 54.386 53.050 -0.003 0.000 0.857 181 N CB -0.165 38.325 38.487 0.005 0.000 0.997 181 N HN 0.184 nan 8.380 nan 0.000 0.426 182 A N 1.213 124.016 122.820 -0.027 0.000 1.877 182 A HA -0.001 4.319 4.320 0.000 0.000 0.216 182 A C 2.423 179.940 177.584 -0.112 0.000 1.186 182 A CA 1.976 53.980 52.037 -0.056 0.000 0.620 182 A CB -0.868 18.116 19.000 -0.026 0.000 0.822 182 A HN 0.323 nan 8.150 nan 0.000 0.443 183 A N -0.809 121.974 122.820 -0.062 0.000 1.902 183 A HA -0.160 4.160 4.320 0.000 0.000 0.217 183 A C 2.298 179.808 177.584 -0.123 0.000 1.181 183 A CA 1.949 53.936 52.037 -0.083 0.000 0.623 183 A CB -0.550 18.513 19.000 0.104 0.000 0.818 183 A HN 0.602 nan 8.150 nan 0.000 0.443 184 M N -0.390 119.179 119.600 -0.051 0.000 2.086 184 M HA -0.118 4.362 4.480 0.000 0.000 0.261 184 M C 2.142 178.405 176.300 -0.062 0.000 1.067 184 M CA 1.878 57.161 55.300 -0.028 0.000 1.116 184 M CB -0.527 32.068 32.600 -0.009 0.000 1.348 184 M HN 0.444 nan 8.290 nan 0.000 0.407 185 G N 0.578 109.312 108.800 -0.109 0.000 2.476 185 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 185 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 185 G C 1.545 176.335 174.900 -0.184 0.000 1.164 185 G CA 1.167 46.190 45.100 -0.128 0.000 0.768 185 G HN 0.466 nan 8.290 nan 0.000 0.560 186 K N -0.291 119.870 120.400 -0.398 0.000 2.057 186 K HA 0.120 4.440 4.320 0.000 0.000 0.207 186 K C 2.531 178.671 176.600 -0.767 0.000 1.049 186 K CA 0.628 56.454 56.287 -0.768 0.000 0.931 186 K CB -0.326 31.284 32.500 -1.484 0.000 0.714 186 K HN 0.236 nan 8.250 nan 0.000 0.440 187 L N 0.687 121.610 121.223 -0.500 0.000 2.017 187 L HA -0.244 4.096 4.340 0.000 0.000 0.208 187 L C 2.834 179.762 176.870 0.097 0.000 1.073 187 L CA 1.380 56.216 54.840 -0.008 0.000 0.745 187 L CB -0.488 41.647 42.059 0.126 0.000 0.894 187 L HN 0.436 nan 8.230 nan 0.000 0.432 188 H N -0.199 118.845 119.070 -0.044 0.000 2.290 188 H HA -0.157 4.399 4.556 0.000 0.000 0.298 188 H C 1.911 177.230 175.328 -0.014 0.000 1.087 188 H CA 1.921 57.957 56.048 -0.019 0.000 1.291 188 H CB -0.162 29.575 29.762 -0.042 0.000 1.369 188 H HN 0.353 nan 8.280 nan 0.000 0.492 189 G N -0.236 108.650 108.800 0.142 0.000 2.446 189 G HA2 -0.354 3.606 3.960 0.000 0.000 0.217 189 G HA3 -0.354 3.606 3.960 0.000 0.000 0.217 189 G C 1.788 176.710 174.900 0.038 0.000 1.168 189 G CA 0.967 46.113 45.100 0.076 0.000 0.771 189 G HN 0.570 nan 8.290 nan 0.000 0.551 190 Y N 1.102 121.391 120.300 -0.018 0.000 2.128 190 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 190 Y C 2.560 178.495 175.900 0.058 0.000 1.154 190 Y CA 1.715 59.875 58.100 0.100 0.000 1.149 190 Y CB -0.281 38.371 38.460 0.321 0.000 0.976 190 Y HN 0.124 nan 8.280 nan 0.000 0.505 191 L N -1.090 120.132 121.223 -0.002 0.000 2.109 191 L HA -0.184 4.156 4.340 0.000 0.000 0.207 191 L C 2.534 179.278 176.870 -0.209 0.000 1.086 191 L CA 1.224 55.991 54.840 -0.121 0.000 0.760 191 L CB -0.618 41.430 42.059 -0.018 0.000 0.910 191 L HN 0.132 nan 8.230 nan 0.000 0.437 192 S N -0.148 115.414 115.700 -0.230 0.000 2.359 192 S HA -0.195 4.275 4.470 0.000 0.000 0.224 192 S C 1.519 176.029 174.600 -0.150 0.000 1.035 192 S CA 1.517 59.596 58.200 -0.201 0.000 1.018 192 S CB -0.266 62.822 63.200 -0.186 0.000 0.876 192 S HN 0.446 nan 8.310 nan 0.000 0.448 193 D N 1.377 121.682 120.400 -0.157 0.000 2.097 193 D HA -0.037 4.603 4.640 0.000 0.000 0.197 193 D C 1.946 178.138 176.300 -0.181 0.000 0.984 193 D CA 0.484 54.399 54.000 -0.141 0.000 0.826 193 D CB -0.536 40.192 40.800 -0.120 0.000 0.973 193 D HN 0.216 nan 8.370 nan 0.000 0.460 194 L N 0.552 121.591 121.223 -0.307 0.000 2.013 194 L HA -0.200 4.140 4.340 0.000 0.000 0.212 194 L C 2.388 179.170 176.870 -0.146 0.000 1.073 194 L CA 1.177 55.854 54.840 -0.271 0.000 0.753 194 L CB -0.284 41.543 42.059 -0.387 0.000 0.890 194 L HN 0.081 nan 8.230 nan 0.000 0.432 195 L N -0.688 120.454 121.223 -0.135 0.000 2.046 195 L HA -0.223 4.117 4.340 0.000 0.000 0.208 195 L C 2.691 179.521 176.870 -0.068 0.000 1.077 195 L CA 1.052 55.839 54.840 -0.089 0.000 0.747 195 L CB -0.608 41.398 42.059 -0.088 0.000 0.896 195 L HN 0.278 nan 8.230 nan 0.000 0.432 196 E N 0.356 120.513 120.200 -0.072 0.000 2.097 196 E HA -0.231 4.119 4.350 0.000 0.000 0.196 196 E C 2.304 178.879 176.600 -0.042 0.000 1.000 196 E CA 1.304 57.674 56.400 -0.050 0.000 0.804 196 E CB -0.157 29.515 29.700 -0.047 0.000 0.740 196 E HN 0.494 nan 8.360 nan 0.000 0.454 197 R N 0.491 120.961 120.500 -0.051 0.000 2.115 197 R HA -0.024 4.316 4.340 0.000 0.000 0.226 197 R C 2.327 178.610 176.300 -0.028 0.000 1.100 197 R CA 0.775 56.854 56.100 -0.036 0.000 0.980 197 R CB -0.085 30.192 30.300 -0.039 0.000 0.875 197 R HN 0.073 nan 8.270 nan 0.000 0.445 198 K N 0.372 120.751 120.400 -0.034 0.000 2.217 198 K HA -0.089 4.231 4.320 0.000 0.000 0.202 198 K C 2.115 178.703 176.600 -0.020 0.000 1.051 198 K CA 0.579 56.851 56.287 -0.024 0.000 0.952 198 K CB -0.023 32.461 32.500 -0.028 0.000 0.736 198 K HN 0.079 nan 8.250 nan 0.000 0.453 199 R N 0.671 121.157 120.500 -0.023 0.000 2.081 199 R HA -0.125 4.215 4.340 0.000 0.000 0.235 199 R C 1.685 177.977 176.300 -0.013 0.000 1.131 199 R CA 1.871 57.961 56.100 -0.018 0.000 0.960 199 R CB -0.150 30.138 30.300 -0.020 0.000 0.856 199 R HN 0.062 nan 8.270 nan 0.000 0.436 200 T N 0.131 114.677 114.554 -0.013 0.000 2.896 200 T HA -0.023 4.327 4.350 0.000 0.000 0.263 200 T C 0.184 174.880 174.700 -0.006 0.000 1.050 200 T CA 1.031 63.126 62.100 -0.009 0.000 1.140 200 T CB 0.088 68.951 68.868 -0.008 0.000 0.877 200 T HN 0.318 nan 8.240 nan 0.000 0.457 201 E N 1.603 121.799 120.200 -0.007 0.000 2.916 201 E HA 0.249 4.599 4.350 0.000 0.000 0.217 201 E C -2.695 173.903 176.600 -0.004 0.000 1.100 201 E CA -1.789 54.609 56.400 -0.004 0.000 0.891 201 E CB 1.466 31.166 29.700 -0.000 0.000 1.311 201 E HN 0.274 nan 8.360 nan 0.000 0.421 202 P HA 0.028 nan 4.420 nan 0.000 0.272 202 P C -0.745 176.553 177.300 -0.004 0.000 1.240 202 P CA -0.108 62.989 63.100 -0.006 0.000 0.791 202 P CB 0.750 32.446 31.700 -0.007 0.000 0.978 203 D N -1.402 118.996 120.400 -0.004 0.000 2.801 203 D HA 0.280 4.920 4.640 0.000 0.000 0.277 203 D C -0.474 175.822 176.300 -0.006 0.000 1.125 203 D CA -0.428 53.571 54.000 -0.003 0.000 1.102 203 D CB -0.079 40.721 40.800 0.001 0.000 1.400 203 D HN 0.066 nan 8.370 nan 0.000 0.601 204 D N -0.874 119.521 120.400 -0.008 0.000 2.424 204 D HA 0.418 5.058 4.640 0.000 0.000 0.220 204 D C 0.037 176.327 176.300 -0.018 0.000 1.150 204 D CA -0.153 53.840 54.000 -0.013 0.000 0.831 204 D CB 0.476 41.268 40.800 -0.014 0.000 0.981 204 D HN 0.500 nan 8.370 nan 0.000 0.500 205 A N 0.052 122.863 122.820 -0.014 0.000 2.247 205 A HA 0.389 4.709 4.320 0.000 0.000 0.313 205 A C 1.364 178.939 177.584 -0.015 0.000 1.109 205 A CA -0.543 51.484 52.037 -0.018 0.000 0.890 205 A CB 0.619 19.613 19.000 -0.010 0.000 1.239 205 A HN 0.132 nan 8.150 nan 0.000 0.506 206 L N -0.466 120.749 121.223 -0.014 0.000 2.046 206 L HA -0.159 4.181 4.340 0.000 0.000 0.208 206 L C 2.237 179.112 176.870 0.009 0.000 1.077 206 L CA 1.474 56.314 54.840 0.000 0.000 0.747 206 L CB -0.392 41.682 42.059 0.026 0.000 0.896 206 L HN 0.755 nan 8.230 nan 0.000 0.432 207 L N -1.428 119.799 121.223 0.006 0.000 2.083 207 L HA -0.211 4.129 4.340 0.000 0.000 0.209 207 L C 2.639 179.504 176.870 -0.009 0.000 1.083 207 L CA 1.023 55.862 54.840 -0.002 0.000 0.752 207 L CB -0.557 41.496 42.059 -0.010 0.000 0.899 207 L HN 0.174 nan 8.230 nan 0.000 0.433 208 S N -0.450 115.245 115.700 -0.009 0.000 2.356 208 S HA -0.175 4.295 4.470 0.000 0.000 0.223 208 S C 2.236 176.831 174.600 -0.009 0.000 1.032 208 S CA 1.616 59.810 58.200 -0.011 0.000 1.005 208 S CB -0.119 63.075 63.200 -0.009 0.000 0.867 208 S HN 0.375 nan 8.310 nan 0.000 0.449 209 S N 1.781 117.477 115.700 -0.007 0.000 2.359 209 S HA -0.011 4.459 4.470 0.000 0.000 0.224 209 S C 1.826 176.424 174.600 -0.003 0.000 1.035 209 S CA 1.076 59.273 58.200 -0.006 0.000 1.018 209 S CB -0.484 62.712 63.200 -0.007 0.000 0.876 209 S HN 0.374 nan 8.310 nan 0.000 0.448 210 L N 1.042 122.266 121.223 0.001 0.000 2.093 210 L HA -0.032 4.309 4.340 0.000 0.000 0.208 210 L C 2.410 179.277 176.870 -0.005 0.000 1.085 210 L CA 0.770 55.612 54.840 0.002 0.000 0.755 210 L CB -0.506 41.558 42.059 0.009 0.000 0.904 210 L HN 0.297 nan 8.230 nan 0.000 0.435 211 L N -0.029 121.188 121.223 -0.010 0.000 2.012 211 L HA -0.257 4.083 4.340 0.000 0.000 0.210 211 L C 2.814 179.677 176.870 -0.011 0.000 1.073 211 L CA 1.631 56.462 54.840 -0.015 0.000 0.748 211 L CB -0.367 41.681 42.059 -0.019 0.000 0.891 211 L HN 0.290 nan 8.230 nan 0.000 0.431 212 A N -0.666 122.148 122.820 -0.009 0.000 1.883 212 A HA -0.202 4.118 4.320 0.000 0.000 0.217 212 A C 2.206 179.786 177.584 -0.007 0.000 1.186 212 A CA 2.039 54.072 52.037 -0.008 0.000 0.624 212 A CB -0.962 18.033 19.000 -0.007 0.000 0.822 212 A HN 0.318 nan 8.150 nan 0.000 0.444 213 V N -0.467 119.444 119.914 -0.005 0.000 2.287 213 V HA -0.250 3.871 4.120 0.000 0.000 0.248 213 V C 2.833 178.923 176.094 -0.005 0.000 1.053 213 V CA 2.452 64.750 62.300 -0.004 0.000 1.027 213 V CB -0.899 30.923 31.823 -0.003 0.000 0.646 213 V HN 0.673 nan 8.190 nan 0.000 0.447 214 S N -0.527 115.170 115.700 -0.006 0.000 2.359 214 S HA -0.248 4.222 4.470 0.000 0.000 0.224 214 S C 1.774 176.370 174.600 -0.007 0.000 1.035 214 S CA 1.908 60.104 58.200 -0.007 0.000 1.018 214 S CB -0.499 62.695 63.200 -0.009 0.000 0.876 214 S HN 0.659 nan 8.310 nan 0.000 0.448 215 D N 0.963 121.358 120.400 -0.008 0.000 2.123 215 D HA -0.102 4.538 4.640 0.000 0.000 0.196 215 D C 1.976 178.273 176.300 -0.005 0.000 0.992 215 D CA 1.377 55.373 54.000 -0.007 0.000 0.833 215 D CB -0.344 40.451 40.800 -0.008 0.000 0.954 215 D HN 0.477 nan 8.370 nan 0.000 0.455 216 M N -0.535 119.062 119.600 -0.005 0.000 2.132 216 M HA -0.092 4.388 4.480 0.000 0.000 0.263 216 M C 0.251 176.548 176.300 -0.004 0.000 1.065 216 M CA 0.972 56.269 55.300 -0.004 0.000 1.122 216 M CB 0.303 32.901 32.600 -0.004 0.000 1.365 216 M HN -0.194 nan 8.290 nan 0.000 0.411 217 D N -0.522 119.876 120.400 -0.004 0.000 2.381 217 D HA 0.236 4.877 4.640 0.000 0.000 0.245 217 D C 0.713 177.011 176.300 -0.003 0.000 1.297 217 D CA -0.083 53.915 54.000 -0.003 0.000 0.931 217 D CB 0.727 41.525 40.800 -0.003 0.000 1.334 217 D HN 0.175 nan 8.370 nan 0.000 0.535 218 G N 1.961 110.759 108.800 -0.002 0.000 2.485 218 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 218 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 218 G C 1.102 176.002 174.900 -0.000 0.000 1.115 218 G CA 0.586 45.685 45.100 -0.001 0.000 0.751 218 G HN 0.399 nan 8.290 nan 0.000 0.567 219 D N -0.250 120.149 120.400 -0.000 0.000 2.224 219 D HA -0.018 4.622 4.640 0.000 0.000 0.205 219 D C 2.486 178.785 176.300 -0.001 0.000 0.965 219 D CA 0.589 54.590 54.000 0.000 0.000 0.852 219 D CB -0.036 40.764 40.800 0.000 0.000 0.947 219 D HN 0.278 nan 8.370 nan 0.000 0.494 220 R N 0.078 120.576 120.500 -0.003 0.000 2.062 220 R HA 0.082 4.422 4.340 0.000 0.000 0.226 220 R C -0.078 176.218 176.300 -0.006 0.000 1.125 220 R CA 0.788 56.885 56.100 -0.006 0.000 0.966 220 R CB -0.117 30.180 30.300 -0.006 0.000 0.861 220 R HN 0.099 nan 8.270 nan 0.000 0.433 221 L N 1.409 122.629 121.223 -0.005 0.000 2.504 221 L HA 0.414 4.754 4.340 0.000 0.000 0.265 221 L C -0.942 175.927 176.870 -0.003 0.000 0.975 221 L CA -0.341 54.496 54.840 -0.004 0.000 0.864 221 L CB 1.492 43.548 42.059 -0.005 0.000 1.212 221 L HN 0.353 nan 8.230 nan 0.000 0.416 222 S N 2.375 118.075 115.700 0.000 0.000 2.600 222 S HA 0.185 4.655 4.470 0.000 0.000 0.265 222 S C 0.987 175.587 174.600 0.000 0.000 1.325 222 S CA 0.371 58.572 58.200 0.002 0.000 1.002 222 S CB 1.092 64.296 63.200 0.007 0.000 0.921 222 S HN 0.730 nan 8.310 nan 0.000 0.554 223 Q N 0.734 120.534 119.800 0.000 0.000 2.077 223 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 223 Q C 1.743 177.742 176.000 -0.001 0.000 0.989 223 Q CA 2.217 58.017 55.803 -0.005 0.000 0.853 223 Q CB -0.361 28.376 28.738 -0.002 0.000 0.907 223 Q HN 0.794 nan 8.270 nan 0.000 0.418 224 E N 0.414 120.628 120.200 0.022 0.000 2.106 224 E HA -0.161 4.189 4.350 0.000 0.000 0.192 224 E C 1.942 178.560 176.600 0.030 0.000 0.984 224 E CA 1.202 57.631 56.400 0.049 0.000 0.806 224 E CB -0.114 29.628 29.700 0.071 0.000 0.750 224 E HN 0.607 nan 8.360 nan 0.000 0.458 225 E N 0.526 120.736 120.200 0.015 0.000 2.077 225 E HA -0.181 4.169 4.350 0.000 0.000 0.193 225 E C 2.109 178.707 176.600 -0.002 0.000 0.989 225 E CA 0.685 57.089 56.400 0.007 0.000 0.800 225 E CB -0.123 29.580 29.700 0.004 0.000 0.746 225 E HN 0.046 nan 8.360 nan 0.000 0.452 226 L N 0.608 121.826 121.223 -0.010 0.000 2.017 226 L HA -0.165 4.175 4.340 0.000 0.000 0.208 226 L C 2.172 179.023 176.870 -0.032 0.000 1.073 226 L CA 1.487 56.316 54.840 -0.019 0.000 0.745 226 L CB -0.421 41.624 42.059 -0.023 0.000 0.894 226 L HN -0.054 nan 8.230 nan 0.000 0.432 227 V N 0.282 120.164 119.914 -0.054 0.000 2.343 227 V HA -0.274 3.846 4.120 0.000 0.000 0.247 227 V C 2.827 178.894 176.094 -0.045 0.000 1.051 227 V CA 1.645 63.884 62.300 -0.101 0.000 1.036 227 V CB -1.452 30.227 31.823 -0.241 0.000 0.654 227 V HN 0.631 nan 8.190 nan 0.000 0.451 228 A N -0.634 122.183 122.820 -0.004 0.000 1.930 228 A HA -0.231 4.090 4.320 0.000 0.000 0.217 228 A C 2.145 179.730 177.584 0.002 0.000 1.175 228 A CA 2.190 54.236 52.037 0.015 0.000 0.627 228 A CB -0.494 18.518 19.000 0.021 0.000 0.815 228 A HN 0.477 nan 8.150 nan 0.000 0.443 229 M N 0.325 119.923 119.600 -0.004 0.000 2.086 229 M HA -0.034 4.446 4.480 0.000 0.000 0.261 229 M C 2.171 178.469 176.300 -0.003 0.000 1.067 229 M CA 1.845 57.142 55.300 -0.005 0.000 1.116 229 M CB -0.588 32.010 32.600 -0.003 0.000 1.348 229 M HN 0.361 nan 8.290 nan 0.000 0.407 230 A N -0.082 122.734 122.820 -0.007 0.000 1.908 230 A HA -0.236 4.084 4.320 0.000 0.000 0.218 230 A C 2.369 179.949 177.584 -0.007 0.000 1.181 230 A CA 2.224 54.256 52.037 -0.008 0.000 0.627 230 A CB -0.926 18.059 19.000 -0.024 0.000 0.818 230 A HN 0.701 nan 8.150 nan 0.000 0.445 231 M N -1.087 118.513 119.600 -0.000 0.000 2.099 231 M HA -0.106 4.374 4.480 0.000 0.000 0.262 231 M C 2.085 178.392 176.300 0.013 0.000 1.067 231 M CA 1.924 57.232 55.300 0.014 0.000 1.124 231 M CB -0.193 32.426 32.600 0.033 0.000 1.353 231 M HN 0.423 nan 8.290 nan 0.000 0.410 232 L N 0.917 122.145 121.223 0.008 0.000 2.012 232 L HA -0.184 4.157 4.340 0.000 0.000 0.210 232 L C 1.963 178.835 176.870 0.003 0.000 1.073 232 L CA 1.946 56.789 54.840 0.005 0.000 0.748 232 L CB -0.797 41.258 42.059 -0.006 0.000 0.891 232 L HN 0.372 nan 8.230 nan 0.000 0.431 233 L N -1.156 120.065 121.223 -0.003 0.000 2.093 233 L HA -0.190 4.150 4.340 0.000 0.000 0.208 233 L C 2.557 179.456 176.870 0.047 0.000 1.085 233 L CA 1.319 56.163 54.840 0.007 0.000 0.755 233 L CB -0.589 41.487 42.059 0.028 0.000 0.904 233 L HN 0.403 nan 8.230 nan 0.000 0.435 234 L N 0.024 121.266 121.223 0.032 0.000 2.017 234 L HA -0.219 4.121 4.340 0.000 0.000 0.208 234 L C 2.491 179.438 176.870 0.129 0.000 1.073 234 L CA 1.516 56.385 54.840 0.049 0.000 0.745 234 L CB -0.070 41.933 42.059 -0.094 0.000 0.894 234 L HN 0.119 nan 8.230 nan 0.000 0.432 235 I N 0.153 120.760 120.570 0.062 0.000 2.252 235 I HA -0.260 3.910 4.170 0.000 0.000 0.245 235 I C 2.812 179.008 176.117 0.131 0.000 1.102 235 I CA 1.076 62.426 61.300 0.084 0.000 1.385 235 I CB -0.611 37.424 38.000 0.060 0.000 1.064 235 I HN 0.343 nan 8.210 nan 0.000 0.414 236 A N 0.967 123.840 122.820 0.090 0.000 1.940 236 A HA -0.173 4.147 4.320 0.000 0.000 0.219 236 A C 2.387 180.026 177.584 0.091 0.000 1.176 236 A CA 2.004 54.087 52.037 0.076 0.000 0.631 236 A CB -1.431 17.584 19.000 0.024 0.000 0.814 236 A HN 0.488 nan 8.150 nan 0.000 0.446 237 G N -2.460 106.408 108.800 0.113 0.000 2.534 237 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 237 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 237 G C 1.233 176.110 174.900 -0.040 0.000 1.128 237 G CA 1.149 46.282 45.100 0.055 0.000 0.784 237 G HN 0.700 nan 8.290 nan 0.000 0.542 238 H N -0.833 118.230 119.070 -0.012 0.000 2.604 238 H HA 0.245 4.801 4.556 0.000 0.000 0.273 238 H C 1.382 176.751 175.328 0.068 0.000 0.971 238 H CA 0.591 56.627 56.048 -0.019 0.000 1.249 238 H CB 0.768 30.596 29.762 0.110 0.000 1.449 238 H HN 0.198 nan 8.280 nan 0.000 0.512 239 E N -0.325 119.993 120.200 0.196 0.000 2.660 239 E HA 0.110 4.460 4.350 0.000 0.000 0.216 239 E C 0.840 177.522 176.600 0.137 0.000 0.986 239 E CA 0.579 57.087 56.400 0.180 0.000 1.037 239 E CB 0.962 30.764 29.700 0.169 0.000 1.041 239 E HN 0.555 nan 8.360 nan 0.000 0.480 240 T N -3.321 111.300 114.554 0.112 0.000 3.393 240 T HA 0.016 4.366 4.350 0.000 0.000 0.231 240 T C 1.930 176.692 174.700 0.102 0.000 0.983 240 T CA 0.658 62.826 62.100 0.113 0.000 1.272 240 T CB -0.485 68.454 68.868 0.119 0.000 1.214 240 T HN -0.160 nan 8.240 nan 0.000 0.368 241 T N 2.381 116.986 114.554 0.084 0.000 2.803 241 T HA -0.079 4.271 4.350 0.000 0.000 0.269 241 T C 1.969 176.698 174.700 0.049 0.000 1.052 241 T CA 1.281 63.424 62.100 0.072 0.000 1.136 241 T CB -0.752 68.143 68.868 0.046 0.000 0.864 241 T HN 0.248 nan 8.240 nan 0.000 0.467 242 V N 2.529 122.465 119.914 0.038 0.000 2.370 242 V HA -0.249 3.871 4.120 0.000 0.000 0.252 242 V C 1.921 178.064 176.094 0.082 0.000 1.068 242 V CA 1.952 64.287 62.300 0.057 0.000 1.061 242 V CB -0.453 31.438 31.823 0.113 0.000 0.656 242 V HN 0.483 nan 8.190 nan 0.000 0.455 243 N N -0.429 118.328 118.700 0.095 0.000 2.415 243 N HA -0.017 4.723 4.740 0.000 0.000 0.176 243 N C 1.556 177.121 175.510 0.091 0.000 1.042 243 N CA 1.190 54.302 53.050 0.103 0.000 0.902 243 N CB -0.122 38.440 38.487 0.126 0.000 0.986 243 N HN 0.502 nan 8.380 nan 0.000 0.447 244 L N 1.633 122.905 121.223 0.081 0.000 1.989 244 L HA -0.043 4.297 4.340 0.000 0.000 0.211 244 L C 1.859 178.765 176.870 0.060 0.000 1.071 244 L CA 1.493 56.377 54.840 0.074 0.000 0.749 244 L CB -0.800 41.310 42.059 0.085 0.000 0.890 244 L HN 0.007 nan 8.230 nan 0.000 0.431 245 I N -0.230 120.378 120.570 0.062 0.000 2.142 245 I HA -0.210 3.961 4.170 0.000 0.000 0.240 245 I C 2.582 178.727 176.117 0.047 0.000 1.078 245 I CA 1.441 62.778 61.300 0.062 0.000 1.343 245 I CB -1.369 36.668 38.000 0.061 0.000 1.046 245 I HN 0.422 nan 8.210 nan 0.000 0.405 246 G N 1.045 109.879 108.800 0.057 0.000 2.446 246 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 246 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 246 G C 1.426 176.344 174.900 0.031 0.000 1.168 246 G CA 1.076 46.205 45.100 0.049 0.000 0.771 246 G HN 0.309 nan 8.290 nan 0.000 0.551 247 N N 1.041 119.768 118.700 0.045 0.000 2.244 247 N HA -0.035 4.705 4.740 0.000 0.000 0.183 247 N C 2.262 177.722 175.510 -0.083 0.000 1.016 247 N CA 1.202 54.289 53.050 0.062 0.000 0.866 247 N CB -0.678 37.886 38.487 0.128 0.000 0.980 247 N HN 0.329 nan 8.380 nan 0.000 0.430 248 G N 0.683 109.319 108.800 -0.273 0.000 2.404 248 G HA2 -0.137 3.823 3.960 0.000 0.000 0.214 248 G HA3 -0.137 3.823 3.960 0.000 0.000 0.214 248 G C 1.691 176.129 174.900 -0.770 0.000 1.189 248 G CA 0.619 45.127 45.100 -0.986 0.000 0.789 248 G HN 0.143 nan 8.290 nan 0.000 0.533 249 V N 0.969 120.737 119.914 -0.243 0.000 2.231 249 V HA -0.206 3.914 4.120 0.000 0.000 0.248 249 V C 2.750 178.870 176.094 0.044 0.000 1.054 249 V CA 1.912 64.252 62.300 0.067 0.000 1.015 249 V CB -0.632 31.271 31.823 0.133 0.000 0.638 249 V HN 0.332 nan 8.190 nan 0.000 0.444 250 L N 0.504 121.739 121.223 0.019 0.000 2.081 250 L HA -0.169 4.171 4.340 0.000 0.000 0.212 250 L C 2.426 179.350 176.870 0.090 0.000 1.080 250 L CA 2.323 57.207 54.840 0.073 0.000 0.754 250 L CB -1.042 41.080 42.059 0.104 0.000 0.893 250 L HN 0.271 nan 8.230 nan 0.000 0.433 251 A N -0.419 122.398 122.820 -0.006 0.000 1.859 251 A HA -0.237 4.083 4.320 0.000 0.000 0.217 251 A C 2.261 179.861 177.584 0.027 0.000 1.198 251 A CA 2.261 54.291 52.037 -0.012 0.000 0.629 251 A CB -1.045 17.847 19.000 -0.180 0.000 0.830 251 A HN 0.479 nan 8.150 nan 0.000 0.446 252 L N -0.668 120.500 121.223 -0.092 0.000 2.013 252 L HA -0.228 4.112 4.340 0.000 0.000 0.212 252 L C 2.606 179.508 176.870 0.054 0.000 1.073 252 L CA 1.436 56.230 54.840 -0.078 0.000 0.753 252 L CB -0.669 41.160 42.059 -0.384 0.000 0.890 252 L HN 0.397 nan 8.230 nan 0.000 0.432 253 L N -0.548 120.756 121.223 0.134 0.000 2.201 253 L HA -0.144 4.196 4.340 0.000 0.000 0.212 253 L C 2.474 179.405 176.870 0.101 0.000 1.105 253 L CA 1.655 56.585 54.840 0.149 0.000 0.775 253 L CB -0.843 41.307 42.059 0.152 0.000 0.913 253 L HN 0.470 nan 8.230 nan 0.000 0.440 254 T N -5.399 109.231 114.554 0.126 0.000 3.086 254 T HA 0.019 4.369 4.350 0.000 0.000 0.250 254 T C 0.315 174.945 174.700 -0.116 0.000 1.074 254 T CA -0.005 62.128 62.100 0.056 0.000 0.988 254 T CB -0.202 68.730 68.868 0.106 0.000 0.988 254 T HN 0.234 nan 8.240 nan 0.000 0.530 255 H N 1.209 120.270 119.070 -0.015 0.000 2.423 255 H HA 0.379 4.935 4.556 0.000 0.000 0.237 255 H C -2.271 173.032 175.328 -0.042 0.000 1.391 255 H CA -2.019 54.003 56.048 -0.045 0.000 1.453 255 H CB 1.353 31.054 29.762 -0.101 0.000 1.484 255 H HN 0.111 nan 8.280 nan 0.000 0.505 256 P HA -0.180 nan 4.420 nan 0.000 0.218 256 P C 1.444 178.749 177.300 0.008 0.000 1.149 256 P CA 1.175 64.284 63.100 0.015 0.000 0.817 256 P CB 0.453 32.155 31.700 0.003 0.000 0.785 257 D N -0.255 120.150 120.400 0.008 0.000 2.116 257 D HA -0.238 4.402 4.640 0.000 0.000 0.193 257 D C 1.572 177.867 176.300 -0.007 0.000 0.998 257 D CA 1.476 55.476 54.000 0.001 0.000 0.836 257 D CB -0.842 39.960 40.800 0.003 0.000 0.951 257 D HN 0.149 nan 8.370 nan 0.000 0.449 258 Q N 0.378 120.180 119.800 0.003 0.000 2.123 258 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 258 Q C 2.422 178.388 176.000 -0.058 0.000 0.966 258 Q CA 0.612 56.394 55.803 -0.035 0.000 0.845 258 Q CB -0.386 28.320 28.738 -0.053 0.000 0.907 258 Q HN 0.492 nan 8.270 nan 0.000 0.439 259 R N 1.411 121.878 120.500 -0.056 0.000 2.080 259 R HA -0.211 4.130 4.340 0.000 0.000 0.236 259 R C 2.213 178.466 176.300 -0.078 0.000 1.137 259 R CA 2.022 58.052 56.100 -0.117 0.000 0.943 259 R CB -0.074 30.182 30.300 -0.072 0.000 0.846 259 R HN 0.030 nan 8.270 nan 0.000 0.431 260 K N 0.684 121.064 120.400 -0.034 0.000 2.044 260 K HA -0.167 4.154 4.320 0.000 0.000 0.210 260 K C 2.096 178.679 176.600 -0.027 0.000 1.049 260 K CA 1.774 58.050 56.287 -0.019 0.000 0.927 260 K CB -0.458 32.036 32.500 -0.010 0.000 0.713 260 K HN 0.305 nan 8.250 nan 0.000 0.443 261 L N 0.243 121.443 121.223 -0.038 0.000 2.079 261 L HA -0.162 4.178 4.340 0.000 0.000 0.210 261 L C 2.327 179.170 176.870 -0.046 0.000 1.081 261 L CA 0.992 55.807 54.840 -0.042 0.000 0.752 261 L CB -0.230 41.797 42.059 -0.052 0.000 0.896 261 L HN 0.356 nan 8.230 nan 0.000 0.433 262 L N -0.823 120.363 121.223 -0.063 0.000 2.095 262 L HA -0.017 4.324 4.340 0.000 0.000 0.204 262 L C 2.558 179.408 176.870 -0.034 0.000 1.080 262 L CA 1.736 56.539 54.840 -0.062 0.000 0.759 262 L CB -0.554 41.444 42.059 -0.102 0.000 0.914 262 L HN 0.132 nan 8.230 nan 0.000 0.439 263 A N -0.326 122.476 122.820 -0.029 0.000 1.873 263 A HA -0.294 4.026 4.320 0.000 0.000 0.218 263 A C 2.205 179.795 177.584 0.009 0.000 1.193 263 A CA 2.305 54.349 52.037 0.010 0.000 0.629 263 A CB -0.785 18.228 19.000 0.022 0.000 0.826 263 A HN 0.620 nan 8.150 nan 0.000 0.447 264 E N -1.258 118.941 120.200 -0.002 0.000 2.208 264 E HA -0.081 4.269 4.350 0.000 0.000 0.193 264 E C -0.191 176.407 176.600 -0.004 0.000 0.988 264 E CA 0.838 57.238 56.400 -0.001 0.000 0.828 264 E CB 0.149 29.845 29.700 -0.006 0.000 0.763 264 E HN 0.469 nan 8.360 nan 0.000 0.478 265 D N -0.849 119.545 120.400 -0.010 0.000 2.378 265 D HA 0.131 4.771 4.640 0.000 0.000 0.265 265 D C -2.224 174.071 176.300 -0.009 0.000 1.229 265 D CA -2.312 51.682 54.000 -0.010 0.000 0.914 265 D CB 1.192 41.981 40.800 -0.018 0.000 1.140 265 D HN -0.205 nan 8.370 nan 0.000 0.516 266 P HA -0.011 nan 4.420 nan 0.000 0.223 266 P C 1.050 178.358 177.300 0.014 0.000 1.151 266 P CA 0.476 63.585 63.100 0.016 0.000 0.787 266 P CB 0.423 32.141 31.700 0.031 0.000 0.788 267 S N -0.939 114.765 115.700 0.007 0.000 2.660 267 S HA 0.110 4.580 4.470 0.000 0.000 0.223 267 S C 1.296 175.891 174.600 -0.009 0.000 0.963 267 S CA 0.221 58.424 58.200 0.005 0.000 0.932 267 S CB -1.008 62.195 63.200 0.006 0.000 0.775 267 S HN 0.141 nan 8.310 nan 0.000 0.531 268 L N 0.568 121.778 121.223 -0.022 0.000 2.610 268 L HA 0.057 4.397 4.340 0.000 0.000 0.232 268 L C 1.904 178.737 176.870 -0.063 0.000 1.149 268 L CA 0.006 54.817 54.840 -0.049 0.000 0.872 268 L CB -0.300 41.719 42.059 -0.066 0.000 0.992 268 L HN 0.319 nan 8.230 nan 0.000 0.447 269 I N -0.353 120.203 120.570 -0.023 0.000 2.163 269 I HA -0.307 3.863 4.170 0.000 0.000 0.243 269 I C 2.494 178.595 176.117 -0.025 0.000 1.085 269 I CA 1.644 62.944 61.300 -0.000 0.000 1.347 269 I CB -0.115 37.918 38.000 0.056 0.000 1.044 269 I HN 0.118 nan 8.210 nan 0.000 0.408 270 S N -0.442 115.252 115.700 -0.011 0.000 2.359 270 S HA -0.208 4.263 4.470 0.000 0.000 0.224 270 S C 2.182 176.754 174.600 -0.046 0.000 1.035 270 S CA 1.692 59.890 58.200 -0.003 0.000 1.018 270 S CB -0.574 62.637 63.200 0.018 0.000 0.876 270 S HN 0.555 nan 8.310 nan 0.000 0.448 271 S N 0.913 116.569 115.700 -0.074 0.000 2.368 271 S HA -0.021 4.449 4.470 0.000 0.000 0.225 271 S C 2.139 176.589 174.600 -0.249 0.000 1.030 271 S CA 0.987 59.119 58.200 -0.114 0.000 0.999 271 S CB -0.442 62.699 63.200 -0.097 0.000 0.844 271 S HN 0.547 nan 8.310 nan 0.000 0.459 272 A N 0.739 123.365 122.820 -0.324 0.000 1.883 272 A HA -0.069 4.251 4.320 0.000 0.000 0.217 272 A C 2.284 179.238 177.584 -1.050 0.000 1.186 272 A CA 1.822 53.437 52.037 -0.704 0.000 0.624 272 A CB -1.043 17.655 19.000 -0.503 0.000 0.822 272 A HN 0.403 nan 8.150 nan 0.000 0.444 273 V N 0.354 120.013 119.914 -0.426 0.000 2.343 273 V HA -0.225 3.895 4.120 0.000 0.000 0.247 273 V C 2.578 178.542 176.094 -0.216 0.000 1.051 273 V CA 2.169 64.383 62.300 -0.144 0.000 1.036 273 V CB -0.702 31.152 31.823 0.052 0.000 0.654 273 V HN 0.531 nan 8.190 nan 0.000 0.451 274 E N -0.108 119.969 120.200 -0.204 0.000 2.077 274 E HA -0.240 4.110 4.350 0.000 0.000 0.193 274 E C 2.202 178.671 176.600 -0.218 0.000 0.989 274 E CA 1.407 57.708 56.400 -0.165 0.000 0.800 274 E CB -0.180 29.531 29.700 0.018 0.000 0.746 274 E HN 0.685 nan 8.360 nan 0.000 0.452 275 E N 0.369 120.403 120.200 -0.277 0.000 2.106 275 E HA -0.104 4.247 4.350 0.000 0.000 0.192 275 E C 1.895 178.427 176.600 -0.114 0.000 0.984 275 E CA 0.920 57.186 56.400 -0.224 0.000 0.806 275 E CB -0.399 29.099 29.700 -0.336 0.000 0.750 275 E HN 0.279 nan 8.360 nan 0.000 0.458 276 F N 0.127 120.032 119.950 -0.075 0.000 2.134 276 F HA -0.131 4.397 4.527 0.000 0.000 0.299 276 F C 2.155 177.905 175.800 -0.085 0.000 1.097 276 F CA 0.448 58.429 58.000 -0.032 0.000 1.264 276 F CB -0.245 38.733 39.000 -0.037 0.000 1.001 276 F HN 0.013 nan 8.300 nan 0.000 0.479 277 L N -0.042 121.092 121.223 -0.148 0.000 2.042 277 L HA -0.230 4.110 4.340 0.000 0.000 0.210 277 L C 2.684 179.359 176.870 -0.325 0.000 1.076 277 L CA 1.310 55.824 54.840 -0.543 0.000 0.749 277 L CB -0.544 40.618 42.059 -1.494 0.000 0.893 277 L HN 0.108 nan 8.230 nan 0.000 0.432 278 R N -0.340 120.089 120.500 -0.119 0.000 2.062 278 R HA -0.186 4.154 4.340 0.000 0.000 0.229 278 R C 2.420 178.870 176.300 0.250 0.000 1.128 278 R CA 1.574 57.839 56.100 0.276 0.000 0.960 278 R CB -0.347 30.188 30.300 0.392 0.000 0.855 278 R HN 0.223 nan 8.270 nan 0.000 0.432 279 F N 0.811 120.804 119.950 0.070 0.000 2.234 279 F HA -0.072 4.455 4.527 0.000 0.000 0.299 279 F C 0.104 175.929 175.800 0.043 0.000 1.087 279 F CA 1.232 59.252 58.000 0.034 0.000 1.340 279 F CB 0.263 39.263 39.000 0.000 0.000 1.031 279 F HN -0.019 nan 8.300 nan 0.000 0.500 280 D N 0.107 120.589 120.400 0.136 0.000 2.586 280 D HA 0.165 4.805 4.640 0.000 0.000 0.254 280 D C -1.027 175.366 176.300 0.154 0.000 1.248 280 D CA -0.102 53.977 54.000 0.132 0.000 0.843 280 D CB 0.618 41.531 40.800 0.188 0.000 1.332 280 D HN -0.132 nan 8.370 nan 0.000 0.523 281 S N 2.405 118.191 115.700 0.144 0.000 2.525 281 S HA 0.108 4.578 4.470 0.000 0.000 0.285 281 S C -1.437 173.226 174.600 0.105 0.000 1.283 281 S CA -0.714 57.549 58.200 0.105 0.000 1.072 281 S CB 1.238 64.519 63.200 0.134 0.000 0.867 281 S HN 0.364 nan 8.310 nan 0.000 0.492 282 P HA -0.017 nan 4.420 nan 0.000 0.218 282 P C -0.069 177.303 177.300 0.120 0.000 1.149 282 P CA 0.620 63.783 63.100 0.105 0.000 0.817 282 P CB 0.121 31.871 31.700 0.083 0.000 0.785 283 V N 1.065 121.044 119.914 0.108 0.000 2.304 283 V HA 0.079 4.199 4.120 0.000 0.000 0.269 283 V C 1.554 177.724 176.094 0.127 0.000 1.036 283 V CA 0.288 62.662 62.300 0.124 0.000 0.840 283 V CB 0.465 32.359 31.823 0.118 0.000 1.036 283 V HN 0.136 nan 8.190 nan 0.000 0.466 284 S N 3.932 119.724 115.700 0.154 0.000 2.395 284 S HA 0.053 4.524 4.470 0.000 0.000 0.225 284 S C 0.632 175.310 174.600 0.129 0.000 1.027 284 S CA 0.145 58.438 58.200 0.155 0.000 0.965 284 S CB 0.056 63.404 63.200 0.246 0.000 0.812 284 S HN 0.658 nan 8.310 nan 0.000 0.482 285 Q N 0.521 120.418 119.800 0.163 0.000 2.356 285 Q HA 0.771 5.111 4.340 0.000 0.000 0.270 285 Q C -0.775 175.273 176.000 0.079 0.000 1.058 285 Q CA -0.159 55.709 55.803 0.109 0.000 0.802 285 Q CB 1.927 30.753 28.738 0.146 0.000 1.303 285 Q HN 0.464 nan 8.270 nan 0.000 0.444 286 A N 3.390 126.235 122.820 0.043 0.000 2.483 286 A HA 0.457 4.777 4.320 0.000 0.000 0.238 286 A C -2.103 175.472 177.584 -0.014 0.000 1.070 286 A CA -0.857 51.209 52.037 0.048 0.000 0.770 286 A CB -0.526 18.504 19.000 0.050 0.000 1.008 286 A HN 0.486 nan 8.150 nan 0.000 0.497 287 P HA 0.086 nan 4.420 nan 0.000 0.266 287 P C 0.141 177.366 177.300 -0.124 0.000 1.193 287 P CA 0.206 63.278 63.100 -0.047 0.000 0.770 287 P CB 0.085 31.763 31.700 -0.037 0.000 0.836 288 I N -0.419 120.049 120.570 -0.170 0.000 2.892 288 I HA 0.242 4.412 4.170 0.000 0.000 0.287 288 I C 0.374 176.214 176.117 -0.462 0.000 1.205 288 I CA -0.068 61.036 61.300 -0.326 0.000 1.409 288 I CB 0.406 38.163 38.000 -0.405 0.000 1.367 288 I HN 0.221 nan 8.210 nan 0.000 0.597 289 R N 3.324 123.510 120.500 -0.523 0.000 2.873 289 R HA 0.723 5.063 4.340 0.000 0.000 0.264 289 R C -1.528 174.376 176.300 -0.660 0.000 1.026 289 R CA -0.670 55.159 56.100 -0.452 0.000 1.002 289 R CB 1.787 31.943 30.300 -0.240 0.000 1.174 289 R HN 0.538 nan 8.270 nan 0.000 0.488 290 F N -0.350 119.605 119.950 0.010 0.000 2.529 290 F HA 0.268 4.795 4.527 0.000 0.000 0.320 290 F C 0.289 176.052 175.800 -0.061 0.000 1.118 290 F CA -1.009 57.010 58.000 0.032 0.000 0.915 290 F CB 2.151 41.240 39.000 0.147 0.000 1.161 290 F HN 0.394 nan 8.300 nan 0.000 0.445 291 T N -0.507 114.081 114.554 0.056 0.000 2.779 291 T HA 0.455 4.805 4.350 0.000 0.000 0.296 291 T C 0.833 175.448 174.700 -0.141 0.000 0.938 291 T CA -0.289 61.771 62.100 -0.067 0.000 1.119 291 T CB 1.471 70.277 68.868 -0.104 0.000 0.891 291 T HN 0.773 nan 8.240 nan 0.000 0.526 292 A N 3.281 125.907 122.820 -0.323 0.000 2.021 292 A HA 0.202 4.522 4.320 0.000 0.000 0.216 292 A C 0.952 178.428 177.584 -0.180 0.000 1.163 292 A CA 0.343 52.057 52.037 -0.537 0.000 0.676 292 A CB -0.193 18.434 19.000 -0.620 0.000 0.818 292 A HN 0.955 nan 8.150 nan 0.000 0.453 293 E N -0.821 119.306 120.200 -0.123 0.000 2.456 293 E HA 0.398 4.748 4.350 0.000 0.000 0.276 293 E C -1.811 174.743 176.600 -0.077 0.000 0.981 293 E CA -1.228 55.130 56.400 -0.071 0.000 0.814 293 E CB 0.329 29.997 29.700 -0.054 0.000 1.382 293 E HN -0.027 nan 8.360 nan 0.000 0.459 294 D N 0.912 121.271 120.400 -0.069 0.000 2.443 294 D HA 0.271 4.911 4.640 0.000 0.000 0.239 294 D C -0.165 176.081 176.300 -0.090 0.000 1.136 294 D CA 0.156 54.102 54.000 -0.089 0.000 0.879 294 D CB 1.214 41.969 40.800 -0.076 0.000 1.195 294 D HN 0.401 nan 8.370 nan 0.000 0.443 295 V N -1.173 118.679 119.914 -0.104 0.000 3.078 295 V HA 0.799 4.919 4.120 0.000 0.000 0.311 295 V C -0.386 175.644 176.094 -0.108 0.000 1.138 295 V CA -0.742 61.506 62.300 -0.087 0.000 1.007 295 V CB 2.357 34.202 31.823 0.037 0.000 1.045 295 V HN 0.430 nan 8.190 nan 0.000 0.432 296 T N 2.797 117.230 114.554 -0.203 0.000 2.881 296 T HA 0.715 5.065 4.350 0.000 0.000 0.291 296 T C -1.502 172.992 174.700 -0.343 0.000 0.990 296 T CA -0.072 61.923 62.100 -0.175 0.000 0.976 296 T CB 0.873 69.655 68.868 -0.143 0.000 0.970 296 T HN 0.669 nan 8.240 nan 0.000 0.438 297 Y N 0.655 120.913 120.300 -0.069 0.000 2.462 297 Y HA 0.396 4.946 4.550 0.000 0.000 0.346 297 Y C 1.051 176.943 175.900 -0.014 0.000 0.976 297 Y CA -0.944 57.130 58.100 -0.042 0.000 1.044 297 Y CB 1.976 40.404 38.460 -0.053 0.000 1.230 297 Y HN 0.753 nan 8.280 nan 0.000 0.455 298 S N 2.161 117.934 115.700 0.121 0.000 3.486 298 S HA -0.224 4.246 4.470 0.000 0.000 0.371 298 S C 1.294 175.933 174.600 0.065 0.000 1.001 298 S CA 1.288 59.542 58.200 0.089 0.000 1.164 298 S CB -1.522 61.743 63.200 0.109 0.000 0.911 298 S HN 1.632 nan 8.310 nan 0.000 0.472 299 G N -1.918 106.902 108.800 0.033 0.000 2.184 299 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 299 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 299 G C 0.101 175.021 174.900 0.034 0.000 0.975 299 G CA 0.128 45.242 45.100 0.024 0.000 0.642 299 G HN 1.212 nan 8.290 nan 0.000 0.536 300 V N 1.721 121.667 119.914 0.053 0.000 2.370 300 V HA 0.547 4.667 4.120 0.000 0.000 0.283 300 V C 0.574 176.666 176.094 -0.004 0.000 1.023 300 V CA -0.133 62.204 62.300 0.063 0.000 0.857 300 V CB 1.606 33.511 31.823 0.137 0.000 0.985 300 V HN 0.249 nan 8.190 nan 0.000 0.443 301 T N 6.782 121.313 114.554 -0.038 0.000 2.749 301 T HA 0.503 4.853 4.350 0.000 0.000 0.295 301 T C 0.073 174.617 174.700 -0.262 0.000 0.936 301 T CA 0.038 62.072 62.100 -0.109 0.000 1.060 301 T CB 0.236 69.061 68.868 -0.071 0.000 0.904 301 T HN 0.388 nan 8.240 nan 0.000 0.500 302 I N 6.446 126.773 120.570 -0.404 0.000 2.312 302 I HA 0.264 4.434 4.170 0.000 0.000 0.291 302 I C -2.081 173.796 176.117 -0.401 0.000 1.031 302 I CA -2.611 58.235 61.300 -0.756 0.000 1.293 302 I CB 1.086 38.523 38.000 -0.939 0.000 1.403 302 I HN 0.292 nan 8.210 nan 0.000 0.484 303 P HA 0.032 nan 4.420 nan 0.000 0.270 303 P C -0.301 176.935 177.300 -0.107 0.000 1.223 303 P CA -0.293 62.734 63.100 -0.122 0.000 0.785 303 P CB 0.531 32.215 31.700 -0.027 0.000 0.923 304 A N 1.759 124.545 122.820 -0.057 0.000 2.531 304 A HA 0.413 4.733 4.320 0.000 0.000 0.236 304 A C 1.422 179.017 177.584 0.017 0.000 1.062 304 A CA 0.825 52.844 52.037 -0.030 0.000 0.760 304 A CB -1.432 17.561 19.000 -0.013 0.000 0.995 304 A HN 0.891 nan 8.150 nan 0.000 0.501 305 G N 0.758 109.592 108.800 0.057 0.000 2.159 305 G HA2 -0.136 3.824 3.960 0.000 0.000 0.227 305 G HA3 -0.136 3.824 3.960 0.000 0.000 0.227 305 G C -0.102 174.894 174.900 0.160 0.000 0.986 305 G CA 0.260 45.431 45.100 0.119 0.000 0.651 305 G HN 0.786 nan 8.290 nan 0.000 0.523 306 E N 0.041 120.317 120.200 0.127 0.000 2.222 306 E HA 0.627 4.977 4.350 0.000 0.000 0.272 306 E C 0.599 177.293 176.600 0.157 0.000 0.982 306 E CA -0.605 55.893 56.400 0.163 0.000 0.842 306 E CB 1.007 30.741 29.700 0.058 0.000 1.144 306 E HN 0.393 nan 8.360 nan 0.000 0.397 307 M N 1.271 120.977 119.600 0.176 0.000 2.233 307 M HA 0.345 4.825 4.480 0.000 0.000 0.355 307 M C -0.529 175.784 176.300 0.022 0.000 1.191 307 M CA -0.682 54.606 55.300 -0.020 0.000 1.101 307 M CB 1.216 33.805 32.600 -0.018 0.000 1.592 307 M HN 0.035 nan 8.290 nan 0.000 0.461 308 V N 4.364 124.183 119.914 -0.158 0.000 2.569 308 V HA 0.472 4.592 4.120 0.000 0.000 0.301 308 V C -0.509 175.471 176.094 -0.190 0.000 1.044 308 V CA -0.610 61.625 62.300 -0.109 0.000 0.874 308 V CB 2.015 33.730 31.823 -0.179 0.000 1.002 308 V HN 0.893 nan 8.190 nan 0.000 0.424 309 M N 5.151 124.670 119.600 -0.135 0.000 2.336 309 M HA 0.588 5.068 4.480 0.000 0.000 0.342 309 M C -0.947 175.250 176.300 -0.172 0.000 1.128 309 M CA -0.502 54.706 55.300 -0.152 0.000 1.016 309 M CB 1.902 34.442 32.600 -0.100 0.000 1.665 309 M HN 0.406 nan 8.290 nan 0.000 0.445 310 L N 2.274 123.358 121.223 -0.232 0.000 2.257 310 L HA 0.418 4.758 4.340 0.000 0.000 0.290 310 L C 0.763 177.537 176.870 -0.161 0.000 1.044 310 L CA -0.627 54.036 54.840 -0.294 0.000 0.810 310 L CB 0.910 42.622 42.059 -0.578 0.000 1.193 310 L HN 0.848 nan 8.230 nan 0.000 0.425 311 G N 4.300 113.018 108.800 -0.137 0.000 2.605 311 G HA2 0.310 4.270 3.960 0.000 0.000 0.301 311 G HA3 0.310 4.270 3.960 0.000 0.000 0.301 311 G C 0.894 175.699 174.900 -0.159 0.000 0.881 311 G CA -0.401 44.617 45.100 -0.137 0.000 1.553 311 G HN 0.653 nan 8.290 nan 0.000 0.483 312 L N 2.335 123.506 121.223 -0.088 0.000 2.044 312 L HA -0.065 4.275 4.340 0.000 0.000 0.205 312 L C 3.146 179.988 176.870 -0.046 0.000 1.075 312 L CA 1.309 56.137 54.840 -0.021 0.000 0.747 312 L CB -0.500 41.602 42.059 0.071 0.000 0.903 312 L HN 0.520 nan 8.230 nan 0.000 0.435 313 A N 0.356 123.109 122.820 -0.112 0.000 1.933 313 A HA -0.150 4.170 4.320 0.000 0.000 0.218 313 A C 2.539 179.989 177.584 -0.223 0.000 1.175 313 A CA 1.801 53.778 52.037 -0.100 0.000 0.628 313 A CB -0.634 18.330 19.000 -0.060 0.000 0.814 313 A HN 0.410 nan 8.150 nan 0.000 0.444 314 A N -0.038 122.411 122.820 -0.617 0.000 1.855 314 A HA 0.171 4.491 4.320 0.000 0.000 0.215 314 A C 2.552 180.091 177.584 -0.074 0.000 1.191 314 A CA 2.147 53.924 52.037 -0.434 0.000 0.613 314 A CB -1.215 17.451 19.000 -0.557 0.000 0.829 314 A HN 1.132 nan 8.150 nan 0.000 0.442 315 A N 0.093 122.879 122.820 -0.056 0.000 1.948 315 A HA -0.226 4.094 4.320 0.000 0.000 0.220 315 A C 1.807 179.521 177.584 0.216 0.000 1.177 315 A CA 1.944 54.024 52.037 0.071 0.000 0.636 315 A CB -0.671 18.311 19.000 -0.030 0.000 0.815 315 A HN 0.529 nan 8.150 nan 0.000 0.449 316 N N -0.630 118.182 118.700 0.187 0.000 2.515 316 N HA -0.008 4.732 4.740 0.000 0.000 0.185 316 N C 0.870 176.626 175.510 0.411 0.000 1.109 316 N CA 0.517 53.777 53.050 0.351 0.000 0.903 316 N CB -0.082 38.600 38.487 0.325 0.000 0.969 316 N HN 0.493 nan 8.380 nan 0.000 0.450 317 R N 0.179 120.836 120.500 0.262 0.000 2.652 317 R HA 0.117 4.457 4.340 0.000 0.000 0.372 317 R C -0.627 175.785 176.300 0.185 0.000 1.104 317 R CA -0.311 55.906 56.100 0.196 0.000 1.072 317 R CB 0.453 30.818 30.300 0.108 0.000 1.367 317 R HN -0.007 nan 8.270 nan 0.000 0.577 318 D N 0.554 121.108 120.400 0.256 0.000 2.325 318 D HA 0.120 4.760 4.640 0.000 0.000 0.251 318 D C 0.965 177.368 176.300 0.171 0.000 1.196 318 D CA -0.035 54.093 54.000 0.213 0.000 0.866 318 D CB 1.546 42.509 40.800 0.271 0.000 1.101 318 D HN 0.218 nan 8.370 nan 0.000 0.476 319 A N 4.314 127.195 122.820 0.102 0.000 2.019 319 A HA -0.184 4.136 4.320 0.000 0.000 0.219 319 A C 1.599 179.204 177.584 0.034 0.000 1.164 319 A CA 1.101 53.165 52.037 0.045 0.000 0.644 319 A CB -0.096 18.925 19.000 0.036 0.000 0.805 319 A HN 0.572 nan 8.150 nan 0.000 0.449 320 D N -1.933 118.514 120.400 0.078 0.000 2.311 320 D HA -0.153 4.487 4.640 0.000 0.000 0.212 320 D C 1.374 177.728 176.300 0.089 0.000 0.972 320 D CA 1.128 55.178 54.000 0.083 0.000 0.887 320 D CB -0.192 40.676 40.800 0.113 0.000 0.915 320 D HN 0.852 nan 8.370 nan 0.000 0.497 321 W N 0.028 121.234 121.300 -0.157 0.000 2.699 321 W HA 0.279 4.939 4.660 -0.000 0.000 0.267 321 W C -0.102 176.269 176.519 -0.247 0.000 1.182 321 W CA -0.092 57.042 57.345 -0.351 0.000 1.453 321 W CB 0.326 29.270 29.460 -0.859 0.000 1.054 321 W HN -0.260 nan 8.180 nan 0.000 0.595 322 M N 3.390 122.732 119.600 -0.430 0.000 2.151 322 M HA 0.434 4.914 4.480 0.000 0.000 0.290 322 M C -2.749 173.388 176.300 -0.271 0.000 0.965 322 M CA -3.201 51.724 55.300 -0.625 0.000 0.930 322 M CB 1.406 33.570 32.600 -0.725 0.000 1.560 322 M HN -0.273 nan 8.290 nan 0.000 0.438 323 P HA 0.047 nan 4.420 nan 0.000 0.268 323 P C -0.853 176.391 177.300 -0.094 0.000 1.204 323 P CA 0.579 63.601 63.100 -0.131 0.000 0.768 323 P CB 0.302 31.927 31.700 -0.124 0.000 0.842 324 E N 1.799 121.971 120.200 -0.047 0.000 2.197 324 E HA -0.178 4.172 4.350 0.000 0.000 0.184 324 E C -1.259 175.339 176.600 -0.003 0.000 1.439 324 E CA -0.190 56.200 56.400 -0.017 0.000 0.688 324 E CB -0.612 29.076 29.700 -0.019 0.000 1.090 324 E HN 0.509 nan 8.360 nan 0.000 0.341 325 P HA -0.130 nan 4.420 nan 0.000 0.221 325 P C 0.606 177.963 177.300 0.096 0.000 1.150 325 P CA 0.898 64.019 63.100 0.036 0.000 0.800 325 P CB 0.273 32.006 31.700 0.056 0.000 0.787 326 D N -0.450 120.004 120.400 0.089 0.000 2.378 326 D HA -0.045 4.596 4.640 0.000 0.000 0.227 326 D C 1.081 177.543 176.300 0.270 0.000 1.012 326 D CA 0.553 54.631 54.000 0.129 0.000 0.905 326 D CB -0.319 40.528 40.800 0.079 0.000 0.895 326 D HN 0.248 nan 8.370 nan 0.000 0.532 327 R N 1.251 121.857 120.500 0.177 0.000 2.229 327 R HA 0.262 4.602 4.340 0.000 0.000 0.328 327 R C -0.357 175.930 176.300 -0.021 0.000 1.009 327 R CA -0.560 55.600 56.100 0.101 0.000 0.864 327 R CB 0.660 30.979 30.300 0.030 0.000 1.085 327 R HN 0.019 nan 8.270 nan 0.000 0.453 328 L N 4.672 125.699 121.223 -0.326 0.000 2.433 328 L HA 0.139 4.479 4.340 0.000 0.000 0.275 328 L C -0.961 175.707 176.870 -0.338 0.000 1.128 328 L CA 0.533 54.947 54.840 -0.709 0.000 0.875 328 L CB 0.510 41.740 42.059 -1.382 0.000 1.171 328 L HN 0.748 nan 8.230 nan 0.000 0.463 329 D N 5.243 125.488 120.400 -0.258 0.000 2.358 329 D HA 0.131 4.771 4.640 0.000 0.000 0.253 329 D C 0.815 176.993 176.300 -0.204 0.000 1.288 329 D CA -0.491 53.398 54.000 -0.184 0.000 0.950 329 D CB 0.889 41.613 40.800 -0.127 0.000 1.197 329 D HN 0.564 nan 8.370 nan 0.000 0.550 330 I N 0.298 120.731 120.570 -0.229 0.000 3.334 330 I HA 0.037 4.207 4.170 0.000 0.000 0.282 330 I C 1.331 177.326 176.117 -0.202 0.000 1.313 330 I CA 0.601 61.732 61.300 -0.282 0.000 1.396 330 I CB 0.023 37.837 38.000 -0.308 0.000 1.054 330 I HN 0.167 nan 8.210 nan 0.000 0.495 331 T N 0.411 114.877 114.554 -0.147 0.000 3.044 331 T HA 0.159 4.509 4.350 0.000 0.000 0.250 331 T C 1.011 175.653 174.700 -0.097 0.000 1.081 331 T CA -0.238 61.797 62.100 -0.109 0.000 1.040 331 T CB -0.132 68.685 68.868 -0.085 0.000 0.962 331 T HN 0.314 nan 8.240 nan 0.000 0.506 332 R N 2.171 122.604 120.500 -0.111 0.000 2.505 332 R HA -0.088 4.252 4.340 0.000 0.000 0.274 332 R C -0.649 175.605 176.300 -0.077 0.000 0.955 332 R CA 0.655 56.693 56.100 -0.102 0.000 1.109 332 R CB 0.093 30.322 30.300 -0.119 0.000 0.890 332 R HN 0.228 nan 8.270 nan 0.000 0.415 333 D N 2.482 122.842 120.400 -0.066 0.000 2.540 333 D HA 0.301 4.941 4.640 0.000 0.000 0.251 333 D C -1.075 175.208 176.300 -0.029 0.000 1.159 333 D CA -0.152 53.826 54.000 -0.036 0.000 0.974 333 D CB 0.588 41.369 40.800 -0.031 0.000 0.996 333 D HN 0.570 nan 8.370 nan 0.000 0.512 334 A N 1.826 124.645 122.820 -0.001 0.000 2.303 334 A HA 0.727 5.047 4.320 0.000 0.000 0.317 334 A C -0.208 177.465 177.584 0.149 0.000 1.149 334 A CA -0.598 51.454 52.037 0.026 0.000 0.822 334 A CB 1.537 20.559 19.000 0.037 0.000 1.131 334 A HN 0.347 nan 8.150 nan 0.000 0.493 335 S N -0.429 115.402 115.700 0.217 0.000 2.548 335 S HA 0.598 5.068 4.470 0.000 0.000 0.276 335 S C 0.319 175.159 174.600 0.399 0.000 1.129 335 S CA 0.503 58.853 58.200 0.249 0.000 0.931 335 S CB 1.232 64.525 63.200 0.155 0.000 1.068 335 S HN 2.516 nan 8.310 nan 0.000 0.480 336 G N 2.528 111.491 108.800 0.273 0.000 2.131 336 G HA2 -0.129 3.832 3.960 0.000 0.000 0.223 336 G HA3 -0.129 3.832 3.960 0.000 0.000 0.223 336 G C 0.490 175.348 174.900 -0.070 0.000 0.990 336 G CA -0.126 45.058 45.100 0.140 0.000 0.671 336 G HN 1.180 nan 8.290 nan 0.000 0.521 337 G N -0.719 108.054 108.800 -0.045 0.000 2.554 337 G HA2 0.530 4.490 3.960 0.000 0.000 0.238 337 G HA3 0.530 4.490 3.960 0.000 0.000 0.238 337 G C 1.178 175.599 174.900 -0.797 0.000 1.259 337 G CA 0.534 45.362 45.100 -0.453 0.000 0.843 337 G HN 1.471 nan 8.290 nan 0.000 0.582 338 V N 0.291 119.842 119.914 -0.604 0.000 3.444 338 V HA 0.209 4.329 4.120 0.000 0.000 0.308 338 V C 1.571 177.484 176.094 -0.301 0.000 1.371 338 V CA 0.258 62.296 62.300 -0.435 0.000 1.141 338 V CB -1.369 30.299 31.823 -0.258 0.000 1.037 338 V HN 0.643 nan 8.190 nan 0.000 0.433 339 F N -1.042 118.853 119.950 -0.091 0.000 2.365 339 F HA 0.293 4.821 4.527 0.000 0.000 0.300 339 F C 1.573 177.200 175.800 -0.289 0.000 1.090 339 F CA 0.525 58.410 58.000 -0.191 0.000 1.408 339 F CB -1.107 37.715 39.000 -0.296 0.000 1.060 339 F HN 0.183 nan 8.300 nan 0.000 0.534 340 F N 0.824 120.747 119.950 -0.045 0.000 2.639 340 F HA 0.517 5.044 4.527 0.000 0.000 0.302 340 F C 1.571 177.092 175.800 -0.465 0.000 1.097 340 F CA 0.012 57.860 58.000 -0.254 0.000 1.294 340 F CB 0.046 38.778 39.000 -0.446 0.000 1.027 340 F HN 0.268 nan 8.300 nan 0.000 0.550 341 G N 0.876 109.527 108.800 -0.248 0.000 2.553 341 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 341 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 341 G C -1.172 173.379 174.900 -0.582 0.000 1.277 341 G CA -0.069 44.569 45.100 -0.770 0.000 0.910 341 G HN 0.609 nan 8.290 nan 0.000 0.576 342 H N -1.129 117.471 119.070 -0.782 0.000 3.041 342 H HA 0.647 5.203 4.556 0.000 0.000 0.293 342 H C 0.450 175.671 175.328 -0.179 0.000 1.166 342 H CA 1.910 57.736 56.048 -0.371 0.000 1.529 342 H CB 0.772 30.245 29.762 -0.482 0.000 2.050 342 H HN 2.726 nan 8.280 nan 0.000 0.505 343 G N 2.378 110.888 108.800 -0.483 0.000 2.508 343 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 343 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 343 G C 1.230 176.062 174.900 -0.114 0.000 1.287 343 G CA 0.288 45.196 45.100 -0.321 0.000 0.916 343 G HN 1.325 nan 8.290 nan 0.000 0.574 344 I N -2.595 117.907 120.570 -0.113 0.000 2.546 344 I HA 0.140 4.310 4.170 0.000 0.000 0.255 344 I C 1.742 177.760 176.117 -0.165 0.000 1.163 344 I CA 1.710 62.924 61.300 -0.144 0.000 1.457 344 I CB -0.273 37.581 38.000 -0.243 0.000 1.092 344 I HN 0.458 nan 8.210 nan 0.000 0.434 345 H N 0.882 119.949 119.070 -0.005 0.000 2.526 345 H HA 0.189 4.745 4.556 0.000 0.000 0.274 345 H C 0.176 175.540 175.328 0.059 0.000 0.999 345 H CA -0.460 55.606 56.048 0.031 0.000 1.157 345 H CB -0.276 29.480 29.762 -0.010 0.000 1.407 345 H HN 0.350 nan 8.280 nan 0.000 0.568 346 F N 2.075 122.021 119.950 -0.006 0.000 2.635 346 F HA -0.111 4.416 4.527 0.000 0.000 0.379 346 F C 0.917 176.707 175.800 -0.017 0.000 1.094 346 F CA -0.446 57.523 58.000 -0.052 0.000 1.300 346 F CB 0.415 39.361 39.000 -0.090 0.000 1.035 346 F HN 0.125 nan 8.300 nan 0.000 0.581 347 C N 8.883 127.671 119.300 -0.853 0.000 2.271 347 C HA -0.073 4.387 4.460 0.000 0.000 0.397 347 C C 1.748 176.496 174.990 -0.402 0.000 1.533 347 C CA -0.149 58.532 59.018 -0.563 0.000 1.433 347 C CB -1.765 25.630 27.740 -0.575 0.000 2.511 347 C HN 1.040 nan 8.230 nan 0.000 0.610 348 L N 5.986 127.071 121.223 -0.229 0.000 2.131 348 L HA 0.165 4.505 4.340 0.000 0.000 0.210 348 L C 2.157 178.884 176.870 -0.238 0.000 1.092 348 L CA 2.431 57.138 54.840 -0.220 0.000 0.759 348 L CB -0.451 41.398 42.059 -0.348 0.000 0.903 348 L HN 0.880 nan 8.230 nan 0.000 0.435 349 G N -2.050 106.594 108.800 -0.260 0.000 3.371 349 G HA2 0.245 4.205 3.960 0.000 0.000 0.248 349 G HA3 0.245 4.205 3.960 0.000 0.000 0.248 349 G C 1.414 176.184 174.900 -0.217 0.000 1.161 349 G CA 0.382 45.407 45.100 -0.125 0.000 0.796 349 G HN 0.525 nan 8.290 nan 0.000 0.539 350 A N 0.607 123.137 122.820 -0.483 0.000 1.917 350 A HA -0.193 4.127 4.320 0.000 0.000 0.219 350 A C 2.215 179.560 177.584 -0.398 0.000 1.182 350 A CA 2.238 53.673 52.037 -1.002 0.000 0.633 350 A CB -0.198 18.183 19.000 -1.031 0.000 0.819 350 A HN 0.436 nan 8.150 nan 0.000 0.448 351 Q N -1.101 118.625 119.800 -0.124 0.000 2.096 351 Q HA -0.012 4.328 4.340 0.000 0.000 0.197 351 Q C 1.842 177.863 176.000 0.034 0.000 0.964 351 Q CA 1.212 57.016 55.803 0.002 0.000 0.838 351 Q CB -0.463 28.299 28.738 0.041 0.000 0.906 351 Q HN 0.454 nan 8.270 nan 0.000 0.444 352 L N 0.426 121.678 121.223 0.050 0.000 1.990 352 L HA -0.174 4.166 4.340 0.000 0.000 0.213 352 L C 2.097 179.010 176.870 0.071 0.000 1.072 352 L CA 2.552 57.434 54.840 0.069 0.000 0.755 352 L CB -1.321 40.812 42.059 0.124 0.000 0.889 352 L HN 0.279 nan 8.230 nan 0.000 0.432 353 A N -0.847 122.021 122.820 0.080 0.000 1.877 353 A HA -0.230 4.091 4.320 0.000 0.000 0.216 353 A C 2.399 180.096 177.584 0.188 0.000 1.186 353 A CA 1.787 53.916 52.037 0.153 0.000 0.620 353 A CB -0.563 18.600 19.000 0.272 0.000 0.822 353 A HN 0.492 nan 8.150 nan 0.000 0.443 354 R N -0.624 120.003 120.500 0.212 0.000 2.112 354 R HA -0.156 4.184 4.340 0.000 0.000 0.242 354 R C 2.144 178.523 176.300 0.132 0.000 1.137 354 R CA 1.843 58.063 56.100 0.201 0.000 0.944 354 R CB -0.620 29.799 30.300 0.198 0.000 0.857 354 R HN 0.530 nan 8.270 nan 0.000 0.435 355 L N 0.423 121.705 121.223 0.099 0.000 1.994 355 L HA -0.210 4.130 4.340 0.000 0.000 0.208 355 L C 2.369 179.279 176.870 0.067 0.000 1.071 355 L CA 1.547 56.431 54.840 0.073 0.000 0.745 355 L CB -0.453 41.637 42.059 0.053 0.000 0.892 355 L HN 0.290 nan 8.230 nan 0.000 0.431 356 E N -0.190 120.046 120.200 0.060 0.000 2.085 356 E HA -0.208 4.142 4.350 0.000 0.000 0.194 356 E C 2.131 178.764 176.600 0.054 0.000 0.994 356 E CA 1.164 57.586 56.400 0.036 0.000 0.801 356 E CB -0.338 29.375 29.700 0.021 0.000 0.743 356 E HN 0.582 nan 8.360 nan 0.000 0.453 357 G N 1.008 109.863 108.800 0.091 0.000 2.421 357 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 357 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 357 G C 1.492 176.477 174.900 0.141 0.000 1.171 357 G CA 0.761 45.933 45.100 0.120 0.000 0.775 357 G HN 0.095 nan 8.290 nan 0.000 0.543 358 R N -0.180 120.395 120.500 0.126 0.000 2.088 358 R HA -0.060 4.280 4.340 0.000 0.000 0.232 358 R C 2.710 179.081 176.300 0.119 0.000 1.136 358 R CA 1.530 57.702 56.100 0.119 0.000 0.926 358 R CB -0.956 29.399 30.300 0.091 0.000 0.837 358 R HN 0.246 nan 8.270 nan 0.000 0.429 359 V N 1.219 121.189 119.914 0.095 0.000 2.231 359 V HA -0.330 3.790 4.120 0.000 0.000 0.248 359 V C 2.468 178.637 176.094 0.126 0.000 1.054 359 V CA 2.173 64.528 62.300 0.092 0.000 1.015 359 V CB -0.972 30.887 31.823 0.060 0.000 0.638 359 V HN 0.528 nan 8.190 nan 0.000 0.444 360 A N -0.217 122.670 122.820 0.112 0.000 1.865 360 A HA -0.194 4.126 4.320 0.000 0.000 0.217 360 A C 2.166 179.925 177.584 0.291 0.000 1.191 360 A CA 2.286 54.416 52.037 0.155 0.000 0.623 360 A CB -0.594 18.414 19.000 0.014 0.000 0.826 360 A HN 0.536 nan 8.150 nan 0.000 0.444 361 I N -0.564 120.157 120.570 0.251 0.000 2.353 361 I HA -0.098 4.072 4.170 0.000 0.000 0.248 361 I C 2.682 179.000 176.117 0.335 0.000 1.119 361 I CA 0.863 62.352 61.300 0.315 0.000 1.417 361 I CB -0.613 37.557 38.000 0.282 0.000 1.078 361 I HN 0.385 nan 8.210 nan 0.000 0.421 362 G N 1.388 110.331 108.800 0.239 0.000 2.453 362 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 362 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 362 G C 1.752 176.763 174.900 0.186 0.000 1.201 362 G CA 0.429 45.645 45.100 0.193 0.000 0.784 362 G HN 0.161 nan 8.290 nan 0.000 0.545 363 R N 0.099 120.697 120.500 0.163 0.000 2.081 363 R HA 0.004 4.344 4.340 0.000 0.000 0.235 363 R C 2.469 178.820 176.300 0.085 0.000 1.131 363 R CA 0.973 57.148 56.100 0.125 0.000 0.960 363 R CB -1.496 28.882 30.300 0.130 0.000 0.856 363 R HN 0.436 nan 8.270 nan 0.000 0.436 364 L N 0.481 121.756 121.223 0.087 0.000 1.990 364 L HA -0.124 4.217 4.340 0.000 0.000 0.213 364 L C 2.128 178.899 176.870 -0.166 0.000 1.072 364 L CA 1.735 56.489 54.840 -0.144 0.000 0.755 364 L CB -0.688 41.226 42.059 -0.242 0.000 0.889 364 L HN -0.027 nan 8.230 nan 0.000 0.432 365 F N -0.428 119.518 119.950 -0.006 0.000 2.259 365 F HA -0.039 4.489 4.527 0.000 0.000 0.298 365 F C 2.437 178.236 175.800 -0.001 0.000 1.088 365 F CA 1.116 59.114 58.000 -0.004 0.000 1.358 365 F CB -0.835 38.177 39.000 0.019 0.000 1.040 365 F HN 0.216 nan 8.300 nan 0.000 0.505 366 A N -0.132 122.788 122.820 0.167 0.000 1.865 366 A HA -0.302 4.018 4.320 0.000 0.000 0.217 366 A C 1.817 179.428 177.584 0.044 0.000 1.191 366 A CA 2.382 54.477 52.037 0.096 0.000 0.623 366 A CB -1.130 17.919 19.000 0.081 0.000 0.826 366 A HN 0.389 nan 8.150 nan 0.000 0.444 367 D N -1.754 118.652 120.400 0.010 0.000 2.224 367 D HA -0.042 4.599 4.640 0.000 0.000 0.205 367 D C 0.686 176.952 176.300 -0.057 0.000 0.965 367 D CA 0.639 54.624 54.000 -0.025 0.000 0.852 367 D CB 0.184 40.960 40.800 -0.040 0.000 0.947 367 D HN 0.113 nan 8.370 nan 0.000 0.494 368 R N -0.033 120.411 120.500 -0.093 0.000 2.748 368 R HA 0.215 4.555 4.340 0.000 0.000 0.283 368 R C -2.192 174.047 176.300 -0.102 0.000 1.507 368 R CA -1.447 54.576 56.100 -0.129 0.000 1.666 368 R CB 0.785 30.954 30.300 -0.219 0.000 1.237 368 R HN 0.171 nan 8.270 nan 0.000 0.633 369 P HA -0.057 nan 4.420 nan 0.000 0.228 369 P C 0.299 177.618 177.300 0.030 0.000 1.151 369 P CA 0.938 64.064 63.100 0.044 0.000 0.770 369 P CB 0.397 32.126 31.700 0.049 0.000 0.786 370 E N -0.921 119.270 120.200 -0.015 0.000 2.451 370 E HA 0.094 4.444 4.350 0.000 0.000 0.194 370 E C 0.065 176.639 176.600 -0.043 0.000 1.027 370 E CA -0.568 55.823 56.400 -0.015 0.000 0.914 370 E CB -0.266 29.423 29.700 -0.018 0.000 1.054 370 E HN 0.105 nan 8.360 nan 0.000 0.461 371 L N 1.603 122.771 121.223 -0.091 0.000 2.559 371 L HA 0.122 4.462 4.340 0.000 0.000 0.274 371 L C -0.419 176.411 176.870 -0.066 0.000 1.205 371 L CA 0.476 55.226 54.840 -0.150 0.000 0.907 371 L CB 0.343 42.184 42.059 -0.363 0.000 1.153 371 L HN 0.006 nan 8.230 nan 0.000 0.490 372 A N 5.342 128.127 122.820 -0.059 0.000 2.572 372 A HA 0.578 4.898 4.320 0.000 0.000 0.295 372 A C -0.982 176.587 177.584 -0.026 0.000 1.072 372 A CA -0.849 51.177 52.037 -0.018 0.000 0.691 372 A CB 0.821 19.817 19.000 -0.007 0.000 1.291 372 A HN 0.683 nan 8.150 nan 0.000 0.404 373 L N 1.219 122.439 121.223 -0.005 0.000 2.490 373 L HA 0.194 4.534 4.340 0.000 0.000 0.274 373 L C 1.508 178.370 176.870 -0.013 0.000 1.201 373 L CA 0.260 55.095 54.840 -0.009 0.000 0.869 373 L CB 1.019 43.082 42.059 0.007 0.000 1.123 373 L HN 0.948 nan 8.230 nan 0.000 0.484 374 A N 3.929 126.737 122.820 -0.020 0.000 2.251 374 A HA 0.302 4.622 4.320 0.000 0.000 0.209 374 A C 0.416 177.992 177.584 -0.012 0.000 1.187 374 A CA 0.320 52.346 52.037 -0.018 0.000 0.823 374 A CB -0.128 18.858 19.000 -0.024 0.000 0.846 374 A HN 0.532 nan 8.150 nan 0.000 0.486 375 V N -4.812 115.097 119.914 -0.009 0.000 3.156 375 V HA 0.897 5.017 4.120 0.000 0.000 0.311 375 V C 0.347 176.444 176.094 0.006 0.000 1.208 375 V CA -0.553 61.746 62.300 -0.003 0.000 1.063 375 V CB 0.861 32.681 31.823 -0.006 0.000 1.098 375 V HN 0.343 nan 8.190 nan 0.000 0.452 376 G N -0.122 108.684 108.800 0.011 0.000 2.403 376 G HA2 0.399 4.360 3.960 0.000 0.000 0.259 376 G HA3 0.399 4.360 3.960 0.000 0.000 0.259 376 G C 0.556 175.474 174.900 0.030 0.000 1.244 376 G CA -0.263 44.849 45.100 0.019 0.000 0.849 376 G HN 1.110 nan 8.290 nan 0.000 0.532 377 L N 1.200 122.446 121.223 0.039 0.000 2.113 377 L HA -0.223 4.117 4.340 0.000 0.000 0.221 377 L C 2.369 179.285 176.870 0.077 0.000 1.084 377 L CA 2.450 57.327 54.840 0.061 0.000 0.787 377 L CB -0.076 42.021 42.059 0.063 0.000 0.893 377 L HN 0.796 nan 8.230 nan 0.000 0.440 378 D N -1.804 118.632 120.400 0.061 0.000 2.355 378 D HA -0.153 4.487 4.640 0.000 0.000 0.218 378 D C 1.372 177.709 176.300 0.063 0.000 1.004 378 D CA 0.436 54.475 54.000 0.066 0.000 0.880 378 D CB -0.063 40.765 40.800 0.048 0.000 0.911 378 D HN 0.555 nan 8.370 nan 0.000 0.528 379 E N 0.503 120.731 120.200 0.047 0.000 2.318 379 E HA 0.114 4.464 4.350 0.000 0.000 0.193 379 E C 0.732 177.347 176.600 0.026 0.000 0.998 379 E CA -0.190 56.230 56.400 0.032 0.000 0.859 379 E CB 0.467 30.177 29.700 0.016 0.000 0.812 379 E HN 0.288 nan 8.360 nan 0.000 0.492 380 L N 2.131 123.371 121.223 0.027 0.000 2.525 380 L HA 0.011 4.351 4.340 0.000 0.000 0.278 380 L C -0.083 176.782 176.870 -0.009 0.000 1.218 380 L CA -0.092 54.731 54.840 -0.029 0.000 0.878 380 L CB 0.477 42.502 42.059 -0.057 0.000 1.127 380 L HN -0.123 nan 8.230 nan 0.000 0.492 381 V N 3.943 123.806 119.914 -0.084 0.000 2.435 381 V HA 0.305 4.426 4.120 0.000 0.000 0.290 381 V C -0.465 175.550 176.094 -0.133 0.000 1.030 381 V CA -0.588 61.697 62.300 -0.025 0.000 0.881 381 V CB 1.285 33.095 31.823 -0.021 0.000 0.983 381 V HN 0.368 nan 8.190 nan 0.000 0.445 382 Y N 3.047 123.363 120.300 0.027 0.000 2.387 382 Y HA 0.552 5.103 4.550 0.000 0.000 0.330 382 Y C 0.970 176.845 175.900 -0.042 0.000 1.133 382 Y CA -0.724 57.393 58.100 0.027 0.000 1.152 382 Y CB 1.255 39.767 38.460 0.086 0.000 1.215 382 Y HN 0.518 nan 8.280 nan 0.000 0.466 383 R N 1.929 122.484 120.500 0.093 0.000 2.679 383 R HA 0.182 4.522 4.340 0.000 0.000 0.268 383 R C -0.467 175.694 176.300 -0.233 0.000 1.044 383 R CA -0.137 55.933 56.100 -0.050 0.000 1.105 383 R CB 0.313 30.613 30.300 -0.001 0.000 0.989 383 R HN 0.546 nan 8.270 nan 0.000 0.447 384 R N 1.310 121.505 120.500 -0.509 0.000 2.235 384 R HA 0.178 4.518 4.340 0.000 0.000 0.338 384 R C -0.497 175.460 176.300 -0.570 0.000 1.087 384 R CA -0.138 55.263 56.100 -1.165 0.000 0.948 384 R CB 1.161 30.758 30.300 -1.173 0.000 1.099 384 R HN 0.430 nan 8.270 nan 0.000 0.483 385 S N 0.591 116.132 115.700 -0.265 0.000 2.546 385 S HA 0.125 4.595 4.470 0.000 0.000 0.272 385 S C 0.757 175.639 174.600 0.470 0.000 1.140 385 S CA -0.732 57.544 58.200 0.127 0.000 0.920 385 S CB 1.604 64.877 63.200 0.121 0.000 1.083 385 S HN 0.634 nan 8.310 nan 0.000 0.476 386 T N 2.480 117.271 114.554 0.395 0.000 3.148 386 T HA 0.131 4.481 4.350 0.000 0.000 0.253 386 T C 1.242 176.114 174.700 0.287 0.000 1.134 386 T CA 0.554 62.894 62.100 0.399 0.000 1.051 386 T CB -0.084 68.837 68.868 0.088 0.000 0.959 386 T HN 0.425 nan 8.240 nan 0.000 0.525 387 L N 1.364 122.728 121.223 0.234 0.000 2.467 387 L HA 0.500 4.840 4.340 0.000 0.000 0.213 387 L C 0.337 177.322 176.870 0.193 0.000 1.053 387 L CA 0.301 55.247 54.840 0.177 0.000 0.847 387 L CB 0.948 43.081 42.059 0.122 0.000 1.075 387 L HN 0.328 nan 8.230 nan 0.000 0.479 388 V N -1.339 118.701 119.914 0.209 0.000 2.680 388 V HA 0.640 4.760 4.120 0.000 0.000 0.309 388 V C -0.454 175.776 176.094 0.226 0.000 1.052 388 V CA -0.890 61.526 62.300 0.192 0.000 0.908 388 V CB 1.668 33.587 31.823 0.160 0.000 1.001 388 V HN 0.295 nan 8.190 nan 0.000 0.431 389 R N 3.041 123.663 120.500 0.204 0.000 2.230 389 R HA 0.760 5.100 4.340 0.000 0.000 0.337 389 R C -0.101 176.355 176.300 0.259 0.000 1.063 389 R CA 0.507 56.733 56.100 0.209 0.000 0.935 389 R CB 0.558 30.943 30.300 0.141 0.000 1.121 389 R HN 1.370 nan 8.270 nan 0.000 0.486 390 G N 3.744 112.742 108.800 0.330 0.000 2.731 390 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 390 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 390 G C -1.329 173.664 174.900 0.156 0.000 1.424 390 G CA -0.822 44.421 45.100 0.239 0.000 1.029 390 G HN 0.460 nan 8.290 nan 0.000 0.518 391 L N 1.881 123.072 121.223 -0.053 0.000 2.410 391 L HA 0.161 4.501 4.340 0.000 0.000 0.273 391 L C 2.023 178.805 176.870 -0.147 0.000 1.152 391 L CA -0.271 54.381 54.840 -0.314 0.000 0.855 391 L CB 1.694 43.568 42.059 -0.308 0.000 1.129 391 L HN 0.696 nan 8.230 nan 0.000 0.463 392 S N 4.044 119.647 115.700 -0.163 0.000 2.368 392 S HA 0.021 4.491 4.470 0.000 0.000 0.224 392 S C 0.815 175.355 174.600 -0.101 0.000 1.029 392 S CA 0.917 59.056 58.200 -0.101 0.000 0.988 392 S CB 0.215 63.362 63.200 -0.088 0.000 0.838 392 S HN 0.680 nan 8.310 nan 0.000 0.462 393 R N -0.716 119.713 120.500 -0.118 0.000 2.707 393 R HA 0.469 4.809 4.340 0.000 0.000 0.272 393 R C -1.356 174.885 176.300 -0.099 0.000 1.011 393 R CA -0.340 55.705 56.100 -0.092 0.000 0.893 393 R CB 1.619 31.873 30.300 -0.078 0.000 1.233 393 R HN 0.304 nan 8.270 nan 0.000 0.464 394 M N 3.143 122.702 119.600 -0.068 0.000 1.987 394 M HA 0.366 4.846 4.480 0.000 0.000 0.298 394 M C -2.581 173.691 176.300 -0.046 0.000 0.892 394 M CA -1.943 53.321 55.300 -0.060 0.000 0.885 394 M CB 1.651 34.225 32.600 -0.044 0.000 1.469 394 M HN 0.173 nan 8.290 nan 0.000 0.389 395 P HA 0.130 nan 4.420 nan 0.000 0.274 395 P C -0.700 176.577 177.300 -0.039 0.000 1.291 395 P CA -0.114 62.963 63.100 -0.039 0.000 0.815 395 P CB 0.258 31.937 31.700 -0.035 0.000 0.897 396 V N 1.237 121.123 119.914 -0.047 0.000 2.881 396 V HA 0.686 4.806 4.120 0.000 0.000 0.316 396 V C -0.083 175.977 176.094 -0.057 0.000 1.070 396 V CA -0.647 61.619 62.300 -0.055 0.000 0.976 396 V CB 1.800 33.574 31.823 -0.081 0.000 1.038 396 V HN 0.269 nan 8.190 nan 0.000 0.446 397 T N 4.473 118.993 114.554 -0.056 0.000 2.767 397 T HA 0.388 4.739 4.350 0.000 0.000 0.288 397 T C 0.996 175.647 174.700 -0.081 0.000 0.963 397 T CA -0.477 61.588 62.100 -0.058 0.000 1.019 397 T CB 1.304 70.147 68.868 -0.043 0.000 0.923 397 T HN 0.629 nan 8.240 nan 0.000 0.468 398 M N 1.827 121.373 119.600 -0.090 0.000 2.098 398 M HA 0.184 4.664 4.480 0.000 0.000 0.262 398 M C 1.440 177.675 176.300 -0.108 0.000 1.072 398 M CA 1.214 56.442 55.300 -0.121 0.000 1.133 398 M CB -1.488 31.040 32.600 -0.120 0.000 1.344 398 M HN 0.997 nan 8.290 nan 0.000 0.414 399 G N 1.037 109.792 108.800 -0.076 0.000 2.730 399 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 399 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 399 G C -2.844 172.022 174.900 -0.057 0.000 1.343 399 G CA -1.010 44.055 45.100 -0.060 0.000 0.826 399 G HN 0.191 nan 8.290 nan 0.000 0.582 400 P HA 0.286 nan 4.420 nan 0.000 0.270 400 P C 0.270 177.547 177.300 -0.039 0.000 1.223 400 P CA -0.052 63.026 63.100 -0.036 0.000 0.785 400 P CB 0.554 32.239 31.700 -0.025 0.000 0.923 401 R N 0.291 120.770 120.500 -0.034 0.000 2.546 401 R HA 0.667 5.007 4.340 0.000 0.000 0.266 401 R C 0.540 176.828 176.300 -0.019 0.000 1.086 401 R CA -0.504 55.577 56.100 -0.031 0.000 1.160 401 R CB 0.462 30.745 30.300 -0.029 0.000 1.138 401 R HN 0.491 nan 8.270 nan 0.000 0.567 402 S N 0.000 115.692 115.700 -0.013 0.000 2.498 402 S HA 0.000 4.470 4.470 0.000 0.000 0.327 402 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 402 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517