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 1fwy_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNAMSVVILA AGKGTRMYSD LPKVLHTLAG KAMVQHVIDA ANELGAAHVH DATA SEQUENCE LVYGHGGDLL KQALKDDNLN WVLQAEQLGT GHAMQQAAPF FADDEDILML DATA SEQUENCE YGDVPLISVE TLQRLRDAKP QGGIGLLTVK LDDPTGYGRI TRENGKVTGI DATA SEQUENCE VEHKDATDEQ RQIQEINTGI LIANGADMKR WLAKLTNNNA QGEYYITDII DATA SEQUENCE ALAYQEGREI VAVHPQRLSE VEGVNNRLQL SRLERVYQSE QAEKLLLAGV DATA SEQUENCE MLRDPARFDL RGTLTHGRDV EIDTNVIIEG NVTLGHRVKI GTGCVIKNSV DATA SEQUENCE IGDDcEISPY TVVEDANLAA AcTIGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 4 N N 0.735 119.436 118.700 0.001 0.000 2.407 4 N HA 0.143 4.883 4.740 0.000 0.000 0.250 4 N C 0.635 176.147 175.510 0.003 0.000 1.236 4 N CA -0.055 52.998 53.050 0.004 0.000 0.879 4 N CB 0.756 39.247 38.487 0.006 0.000 1.088 4 N HN 0.421 nan 8.380 nan 0.000 0.450 5 A N 2.729 125.553 122.820 0.007 0.000 2.547 5 A HA 0.254 4.574 4.320 0.000 0.000 0.233 5 A C 0.094 177.685 177.584 0.012 0.000 1.067 5 A CA 0.496 52.538 52.037 0.009 0.000 0.763 5 A CB -0.042 18.971 19.000 0.021 0.000 1.007 5 A HN 0.828 nan 8.150 nan 0.000 0.506 6 M N 0.185 119.790 119.600 0.008 0.000 2.471 6 M HA 0.678 5.158 4.480 0.000 0.000 0.284 6 M C -0.832 175.480 176.300 0.019 0.000 1.203 6 M CA -0.157 55.149 55.300 0.010 0.000 0.915 6 M CB 1.696 34.292 32.600 -0.007 0.000 1.734 6 M HN 0.380 nan 8.290 nan 0.000 0.485 7 S N 1.014 116.741 115.700 0.045 0.000 2.689 7 S HA 0.958 5.428 4.470 0.000 0.000 0.306 7 S C -1.250 173.380 174.600 0.049 0.000 1.104 7 S CA -0.716 57.536 58.200 0.088 0.000 0.973 7 S CB 2.275 65.630 63.200 0.259 0.000 1.121 7 S HN 0.644 nan 8.310 nan 0.000 0.523 8 V N 1.701 121.658 119.914 0.071 0.000 2.789 8 V HA 0.564 4.684 4.120 0.000 0.000 0.311 8 V C -0.981 175.200 176.094 0.144 0.000 1.073 8 V CA -0.647 61.686 62.300 0.056 0.000 0.921 8 V CB 2.028 33.857 31.823 0.011 0.000 1.009 8 V HN 0.644 nan 8.190 nan 0.000 0.426 9 V N 5.413 125.408 119.914 0.134 0.000 2.417 9 V HA 0.541 4.661 4.120 0.000 0.000 0.291 9 V C -0.340 175.839 176.094 0.141 0.000 1.024 9 V CA -0.400 62.023 62.300 0.205 0.000 0.861 9 V CB 1.651 33.615 31.823 0.234 0.000 0.985 9 V HN 0.664 nan 8.190 nan 0.000 0.436 10 I N 5.673 126.316 120.570 0.121 0.000 2.355 10 I HA 0.389 4.559 4.170 0.000 0.000 0.288 10 I C -0.428 175.767 176.117 0.129 0.000 0.999 10 I CA -0.447 60.920 61.300 0.112 0.000 1.163 10 I CB 1.562 39.594 38.000 0.054 0.000 1.316 10 I HN 0.368 nan 8.210 nan 0.000 0.454 11 L N 6.652 127.977 121.223 0.169 0.000 2.295 11 L HA 0.468 4.808 4.340 0.000 0.000 0.288 11 L C 0.720 177.635 176.870 0.075 0.000 1.079 11 L CA -0.086 54.827 54.840 0.123 0.000 0.830 11 L CB 0.846 42.972 42.059 0.111 0.000 1.200 11 L HN 0.754 nan 8.230 nan 0.000 0.438 12 A N 2.500 125.371 122.820 0.084 0.000 2.610 12 A HA 0.571 4.891 4.320 0.000 0.000 0.290 12 A C 1.121 178.764 177.584 0.099 0.000 1.001 12 A CA 0.233 52.318 52.037 0.079 0.000 1.004 12 A CB 0.449 19.508 19.000 0.099 0.000 1.220 12 A HN 0.726 nan 8.150 nan 0.000 0.507 13 A N -0.371 122.493 122.820 0.073 0.000 2.267 13 A HA 0.519 4.839 4.320 0.000 0.000 0.213 13 A C 1.373 178.983 177.584 0.044 0.000 1.192 13 A CA 0.646 52.731 52.037 0.080 0.000 0.851 13 A CB -0.324 18.713 19.000 0.062 0.000 0.881 13 A HN 0.895 nan 8.150 nan 0.000 0.494 14 G N -0.475 108.329 108.800 0.006 0.000 2.614 14 G HA2 0.219 4.179 3.960 0.000 0.000 0.239 14 G HA3 0.219 4.179 3.960 0.000 0.000 0.239 14 G C 0.748 175.647 174.900 -0.002 0.000 1.240 14 G CA 0.154 45.245 45.100 -0.014 0.000 0.842 14 G HN 0.382 nan 8.290 nan 0.000 0.584 15 K N 0.388 120.781 120.400 -0.011 0.000 1.978 15 K HA -0.026 4.294 4.320 0.000 0.000 0.214 15 K C 1.781 178.361 176.600 -0.033 0.000 1.049 15 K CA 1.707 57.988 56.287 -0.009 0.000 0.939 15 K CB -0.429 32.061 32.500 -0.017 0.000 0.721 15 K HN 1.223 nan 8.250 nan 0.000 0.441 16 G N -0.361 108.398 108.800 -0.068 0.000 2.140 16 G HA2 -0.201 3.759 3.960 0.000 0.000 0.211 16 G HA3 -0.201 3.759 3.960 0.000 0.000 0.211 16 G C 0.551 175.357 174.900 -0.155 0.000 1.013 16 G CA 0.577 45.610 45.100 -0.111 0.000 0.705 16 G HN 0.381 nan 8.290 nan 0.000 0.508 17 T N 0.322 114.788 114.554 -0.146 0.000 2.699 17 T HA -0.121 4.229 4.350 0.000 0.000 0.268 17 T C 2.346 176.769 174.700 -0.463 0.000 1.036 17 T CA 1.500 63.482 62.100 -0.197 0.000 1.147 17 T CB -0.166 68.633 68.868 -0.114 0.000 0.862 17 T HN 0.340 nan 8.240 nan 0.000 0.446 18 R N 0.749 120.974 120.500 -0.458 0.000 2.346 18 R HA 0.161 4.501 4.340 0.000 0.000 0.199 18 R C 1.536 177.411 176.300 -0.709 0.000 1.015 18 R CA 0.321 56.011 56.100 -0.683 0.000 1.058 18 R CB -0.288 29.837 30.300 -0.291 0.000 0.921 18 R HN 0.451 nan 8.270 nan 0.000 0.475 19 M N -1.392 117.883 119.600 -0.542 0.000 2.501 19 M HA 0.050 4.530 4.480 0.000 0.000 0.261 19 M C -0.105 176.125 176.300 -0.117 0.000 1.129 19 M CA 0.106 55.233 55.300 -0.288 0.000 1.126 19 M CB -0.233 32.189 32.600 -0.296 0.000 1.359 19 M HN 0.078 nan 8.290 nan 0.000 0.471 20 Y N 0.625 120.934 120.300 0.014 0.000 3.001 20 Y HA -0.226 4.324 4.550 0.000 0.000 0.199 20 Y C 0.490 176.426 175.900 0.060 0.000 1.320 20 Y CA 0.195 58.314 58.100 0.032 0.000 0.974 20 Y CB -1.834 36.642 38.460 0.027 0.000 1.291 20 Y HN 0.252 nan 8.280 nan 0.000 0.465 21 S N -0.583 115.214 115.700 0.161 0.000 2.564 21 S HA 0.463 4.933 4.470 0.000 0.000 0.274 21 S C 0.168 174.846 174.600 0.131 0.000 1.124 21 S CA -0.883 57.424 58.200 0.177 0.000 0.869 21 S CB 1.452 64.844 63.200 0.318 0.000 1.105 21 S HN 0.229 nan 8.310 nan 0.000 0.472 22 D N 1.687 122.147 120.400 0.101 0.000 2.328 22 D HA 0.185 4.825 4.640 0.000 0.000 0.221 22 D C -0.210 176.127 176.300 0.061 0.000 1.072 22 D CA 0.222 54.262 54.000 0.066 0.000 0.850 22 D CB 0.123 40.949 40.800 0.042 0.000 0.922 22 D HN 0.279 nan 8.370 nan 0.000 0.516 23 L N 1.206 122.497 121.223 0.113 0.000 2.296 23 L HA 0.429 4.769 4.340 0.000 0.000 0.286 23 L C -2.567 174.434 176.870 0.217 0.000 1.023 23 L CA -2.066 52.841 54.840 0.112 0.000 0.812 23 L CB 1.534 43.583 42.059 -0.017 0.000 1.223 23 L HN -0.337 nan 8.230 nan 0.000 0.421 24 P HA -0.012 nan 4.420 nan 0.000 0.262 24 P C 0.205 177.593 177.300 0.146 0.000 1.182 24 P CA 0.198 63.359 63.100 0.102 0.000 0.761 24 P CB 0.496 32.240 31.700 0.073 0.000 0.795 25 K N 3.595 123.998 120.400 0.004 0.000 2.052 25 K HA -0.216 4.104 4.320 0.000 0.000 0.215 25 K C 1.384 177.972 176.600 -0.019 0.000 1.053 25 K CA 2.400 58.592 56.287 -0.158 0.000 0.934 25 K CB -0.539 31.862 32.500 -0.166 0.000 0.717 25 K HN 0.361 nan 8.250 nan 0.000 0.450 26 V N -0.653 119.286 119.914 0.041 0.000 3.383 26 V HA -0.061 4.059 4.120 0.000 0.000 0.272 26 V C 1.609 177.768 176.094 0.108 0.000 1.181 26 V CA 1.156 63.497 62.300 0.069 0.000 1.171 26 V CB -0.490 31.375 31.823 0.069 0.000 0.800 26 V HN 0.244 nan 8.190 nan 0.000 0.515 27 L N -0.914 120.402 121.223 0.156 0.000 2.554 27 L HA 0.277 4.617 4.340 0.000 0.000 0.225 27 L C 1.170 178.136 176.870 0.161 0.000 1.104 27 L CA -0.062 54.861 54.840 0.137 0.000 0.866 27 L CB -0.356 41.767 42.059 0.105 0.000 1.047 27 L HN 0.417 nan 8.230 nan 0.000 0.468 28 H N 1.176 120.258 119.070 0.021 0.000 2.928 28 H HA 0.034 4.590 4.556 0.000 0.000 0.338 28 H C 0.448 175.791 175.328 0.025 0.000 1.047 28 H CA 0.051 56.110 56.048 0.018 0.000 1.435 28 H CB 0.844 30.614 29.762 0.013 0.000 1.428 28 H HN 0.091 nan 8.280 nan 0.000 0.590 29 T N 1.424 116.038 114.554 0.100 0.000 2.910 29 T HA 0.238 4.588 4.350 0.000 0.000 0.293 29 T C -0.046 174.697 174.700 0.071 0.000 1.015 29 T CA -1.017 61.130 62.100 0.078 0.000 1.094 29 T CB 1.089 69.979 68.868 0.037 0.000 0.968 29 T HN 0.188 nan 8.240 nan 0.000 0.521 30 L N 3.254 124.523 121.223 0.077 0.000 2.345 30 L HA 0.597 4.937 4.340 0.000 0.000 0.274 30 L C 0.529 177.427 176.870 0.047 0.000 0.999 30 L CA -0.164 54.665 54.840 -0.018 0.000 0.849 30 L CB -0.187 41.728 42.059 -0.240 0.000 1.220 30 L HN 1.353 nan 8.230 nan 0.000 0.422 31 A N 3.952 126.801 122.820 0.048 0.000 2.846 31 A HA 0.082 4.402 4.320 0.000 0.000 0.287 31 A C 1.497 179.129 177.584 0.080 0.000 1.469 31 A CA 1.406 53.503 52.037 0.100 0.000 0.757 31 A CB -2.132 16.977 19.000 0.183 0.000 1.033 31 A HN 2.477 nan 8.150 nan 0.000 0.516 32 G N -1.592 107.239 108.800 0.050 0.000 2.168 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 32 G C 0.027 174.929 174.900 0.004 0.000 0.977 32 G CA 1.580 46.694 45.100 0.023 0.000 0.659 32 G HN 1.824 nan 8.290 nan 0.000 0.533 33 K N 0.258 120.666 120.400 0.014 0.000 2.426 33 K HA 0.728 5.048 4.320 0.000 0.000 0.254 33 K C 0.585 177.193 176.600 0.013 0.000 0.936 33 K CA -0.251 55.992 56.287 -0.073 0.000 0.801 33 K CB 1.318 33.623 32.500 -0.326 0.000 1.139 33 K HN 0.716 nan 8.250 nan 0.000 0.424 34 A N 4.779 127.603 122.820 0.005 0.000 2.561 34 A HA 0.007 4.327 4.320 0.000 0.000 0.234 34 A C 1.373 179.038 177.584 0.136 0.000 1.055 34 A CA 0.166 52.243 52.037 0.066 0.000 0.756 34 A CB 0.051 19.079 19.000 0.047 0.000 0.986 34 A HN 1.067 nan 8.150 nan 0.000 0.505 35 M N 2.323 122.019 119.600 0.159 0.000 2.089 35 M HA -0.198 4.282 4.480 0.000 0.000 0.257 35 M C 2.024 178.410 176.300 0.145 0.000 1.071 35 M CA 2.303 57.703 55.300 0.166 0.000 1.096 35 M CB -0.575 32.072 32.600 0.078 0.000 1.330 35 M HN 0.687 nan 8.290 nan 0.000 0.403 36 V N -0.104 119.865 119.914 0.092 0.000 2.490 36 V HA -0.282 3.838 4.120 0.000 0.000 0.250 36 V C 2.247 178.361 176.094 0.033 0.000 1.061 36 V CA 2.176 64.514 62.300 0.063 0.000 1.064 36 V CB -0.385 31.467 31.823 0.049 0.000 0.670 36 V HN 0.523 nan 8.190 nan 0.000 0.461 37 Q N -0.540 119.263 119.800 0.006 0.000 2.124 37 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 37 Q C 2.077 178.020 176.000 -0.096 0.000 0.977 37 Q CA 2.095 57.861 55.803 -0.062 0.000 0.850 37 Q CB -0.442 28.231 28.738 -0.108 0.000 0.901 37 Q HN 0.795 nan 8.270 nan 0.000 0.429 38 H N -1.150 117.899 119.070 -0.035 0.000 2.319 38 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 38 H C 1.990 177.302 175.328 -0.027 0.000 1.092 38 H CA 1.863 57.884 56.048 -0.045 0.000 1.302 38 H CB -0.068 29.648 29.762 -0.077 0.000 1.373 38 H HN 0.174 nan 8.280 nan 0.000 0.497 39 V N 1.198 121.176 119.914 0.107 0.000 2.358 39 V HA -0.214 3.906 4.120 0.000 0.000 0.246 39 V C 2.720 178.825 176.094 0.018 0.000 1.047 39 V CA 1.412 63.747 62.300 0.058 0.000 1.035 39 V CB -0.489 31.369 31.823 0.059 0.000 0.658 39 V HN 0.281 nan 8.190 nan 0.000 0.452 40 I N 0.165 120.732 120.570 -0.005 0.000 2.226 40 I HA -0.223 3.947 4.170 0.000 0.000 0.245 40 I C 2.306 178.402 176.117 -0.034 0.000 1.100 40 I CA 1.561 62.840 61.300 -0.035 0.000 1.374 40 I CB -0.494 37.472 38.000 -0.056 0.000 1.057 40 I HN 0.324 nan 8.210 nan 0.000 0.413 41 D N 1.145 121.525 120.400 -0.033 0.000 2.117 41 D HA -0.147 4.493 4.640 0.000 0.000 0.197 41 D C 2.274 178.568 176.300 -0.009 0.000 0.987 41 D CA 1.588 55.570 54.000 -0.031 0.000 0.829 41 D CB -0.218 40.553 40.800 -0.049 0.000 0.961 41 D HN 0.341 nan 8.370 nan 0.000 0.460 42 A N 1.268 124.094 122.820 0.010 0.000 1.883 42 A HA -0.097 4.223 4.320 0.000 0.000 0.217 42 A C 2.354 179.938 177.584 -0.000 0.000 1.186 42 A CA 2.462 54.509 52.037 0.017 0.000 0.624 42 A CB -0.827 18.192 19.000 0.031 0.000 0.822 42 A HN 0.241 nan 8.150 nan 0.000 0.444 43 A N 0.287 123.102 122.820 -0.009 0.000 1.883 43 A HA -0.237 4.083 4.320 0.000 0.000 0.217 43 A C 1.964 179.531 177.584 -0.029 0.000 1.186 43 A CA 1.903 53.928 52.037 -0.019 0.000 0.624 43 A CB -0.688 18.296 19.000 -0.026 0.000 0.822 43 A HN 0.571 nan 8.150 nan 0.000 0.444 44 N N -0.302 118.378 118.700 -0.034 0.000 2.142 44 N HA -0.132 4.608 4.740 0.000 0.000 0.186 44 N C 1.633 177.126 175.510 -0.029 0.000 1.023 44 N CA 1.606 54.633 53.050 -0.039 0.000 0.852 44 N CB -0.383 38.079 38.487 -0.042 0.000 0.998 44 N HN 0.645 nan 8.380 nan 0.000 0.424 45 E N 0.374 120.563 120.200 -0.018 0.000 2.204 45 E HA -0.060 4.290 4.350 0.000 0.000 0.194 45 E C 1.650 178.243 176.600 -0.011 0.000 0.989 45 E CA 0.218 56.611 56.400 -0.011 0.000 0.824 45 E CB -0.042 29.658 29.700 0.000 0.000 0.756 45 E HN 0.109 nan 8.360 nan 0.000 0.477 46 L N -0.912 120.303 121.223 -0.013 0.000 2.376 46 L HA 0.104 4.444 4.340 0.000 0.000 0.219 46 L C 1.236 178.094 176.870 -0.020 0.000 1.133 46 L CA 1.583 56.415 54.840 -0.013 0.000 0.816 46 L CB 0.147 42.199 42.059 -0.013 0.000 0.933 46 L HN 0.224 nan 8.230 nan 0.000 0.449 47 G N -1.746 107.037 108.800 -0.027 0.000 2.138 47 G HA2 -0.149 3.811 3.960 0.000 0.000 0.193 47 G HA3 -0.149 3.811 3.960 0.000 0.000 0.193 47 G C 0.453 175.324 174.900 -0.047 0.000 0.998 47 G CA -0.052 45.027 45.100 -0.035 0.000 0.668 47 G HN 0.774 nan 8.290 nan 0.000 0.516 48 A N 0.205 122.995 122.820 -0.050 0.000 2.548 48 A HA 0.687 5.007 4.320 0.000 0.000 0.247 48 A C 1.688 179.205 177.584 -0.112 0.000 1.067 48 A CA 1.225 53.226 52.037 -0.060 0.000 0.757 48 A CB 0.429 19.399 19.000 -0.051 0.000 0.996 48 A HN 1.811 nan 8.150 nan 0.000 0.504 49 A N 2.799 125.531 122.820 -0.148 0.000 1.968 49 A HA 0.146 4.466 4.320 0.000 0.000 0.217 49 A C 0.948 178.160 177.584 -0.621 0.000 1.169 49 A CA 1.004 52.841 52.037 -0.334 0.000 0.638 49 A CB -0.189 18.627 19.000 -0.307 0.000 0.812 49 A HN 0.868 nan 8.150 nan 0.000 0.446 50 H N -2.098 116.929 119.070 -0.070 0.000 2.851 50 H HA 0.552 5.108 4.556 -0.000 0.000 0.372 50 H C -1.664 173.496 175.328 -0.280 0.000 1.158 50 H CA -0.712 55.225 56.048 -0.184 0.000 1.159 50 H CB 1.885 31.528 29.762 -0.199 0.000 1.757 50 H HN -0.043 nan 8.280 nan 0.000 0.546 51 V N 3.453 123.213 119.914 -0.256 0.000 2.409 51 V HA 0.146 4.266 4.120 0.000 0.000 0.290 51 V C -0.272 175.578 176.094 -0.407 0.000 1.017 51 V CA -0.786 61.359 62.300 -0.259 0.000 0.841 51 V CB 1.271 32.993 31.823 -0.169 0.000 1.003 51 V HN 0.675 nan 8.190 nan 0.000 0.426 52 H N 5.035 124.082 119.070 -0.038 0.000 2.652 52 H HA 0.411 4.967 4.556 0.000 0.000 0.298 52 H C -0.549 174.710 175.328 -0.115 0.000 1.076 52 H CA -0.547 55.449 56.048 -0.086 0.000 1.360 52 H CB 2.163 31.952 29.762 0.046 0.000 1.421 52 H HN 0.447 nan 8.280 nan 0.000 0.464 53 L N 5.080 126.196 121.223 -0.177 0.000 2.262 53 L HA 0.228 4.568 4.340 0.000 0.000 0.288 53 L C -0.759 176.138 176.870 0.045 0.000 1.035 53 L CA -0.599 54.140 54.840 -0.168 0.000 0.820 53 L CB 0.964 42.714 42.059 -0.515 0.000 1.204 53 L HN 0.263 nan 8.230 nan 0.000 0.424 54 V N 7.187 127.174 119.914 0.121 0.000 2.385 54 V HA 0.301 4.421 4.120 0.000 0.000 0.269 54 V C -0.326 175.899 176.094 0.218 0.000 1.043 54 V CA -0.304 62.089 62.300 0.155 0.000 0.906 54 V CB -0.031 31.857 31.823 0.107 0.000 0.995 54 V HN 0.744 nan 8.190 nan 0.000 0.467 55 Y N 2.588 122.974 120.300 0.143 0.000 2.562 55 Y HA 0.915 5.465 4.550 0.000 0.000 0.343 55 Y C 0.695 176.686 175.900 0.152 0.000 1.025 55 Y CA -0.465 57.735 58.100 0.166 0.000 1.082 55 Y CB 1.803 40.426 38.460 0.272 0.000 1.264 55 Y HN 0.512 nan 8.280 nan 0.000 0.478 56 G N 0.596 109.478 108.800 0.137 0.000 2.548 56 G HA2 0.084 4.044 3.960 0.000 0.000 0.221 56 G HA3 0.084 4.044 3.960 0.000 0.000 0.221 56 G C -0.728 174.318 174.900 0.244 0.000 1.796 56 G CA 0.037 45.180 45.100 0.072 0.000 0.889 56 G HN 0.814 nan 8.290 nan 0.000 0.599 57 H N -1.387 117.785 119.070 0.171 0.000 2.797 57 H HA 0.449 5.005 4.556 -0.000 0.000 0.362 57 H C 0.715 176.158 175.328 0.192 0.000 1.183 57 H CA -0.284 55.881 56.048 0.195 0.000 1.197 57 H CB 1.885 31.709 29.762 0.103 0.000 1.835 57 H HN 0.805 nan 8.280 nan 0.000 0.567 58 G N 0.602 109.065 108.800 -0.562 0.000 2.144 58 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 58 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 58 G C 1.189 175.968 174.900 -0.201 0.000 0.988 58 G CA 0.453 45.305 45.100 -0.414 0.000 0.659 58 G HN 0.924 nan 8.290 nan 0.000 0.522 59 G N 0.404 109.158 108.800 -0.076 0.000 2.550 59 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 59 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 59 G C 1.282 175.916 174.900 -0.443 0.000 1.113 59 G CA 1.784 46.660 45.100 -0.373 0.000 0.748 59 G HN 0.543 nan 8.290 nan 0.000 0.585 60 D N 0.302 120.546 120.400 -0.260 0.000 2.103 60 D HA -0.026 4.614 4.640 0.000 0.000 0.199 60 D C 2.723 178.898 176.300 -0.207 0.000 0.978 60 D CA 0.464 54.326 54.000 -0.231 0.000 0.829 60 D CB -0.191 40.529 40.800 -0.133 0.000 0.981 60 D HN 0.304 nan 8.370 nan 0.000 0.464 61 L N 0.683 121.806 121.223 -0.167 0.000 1.994 61 L HA -0.165 4.175 4.340 0.000 0.000 0.208 61 L C 2.721 179.533 176.870 -0.097 0.000 1.071 61 L CA 0.775 55.549 54.840 -0.111 0.000 0.745 61 L CB -0.452 41.558 42.059 -0.083 0.000 0.892 61 L HN 0.015 nan 8.230 nan 0.000 0.431 62 L N -0.319 120.843 121.223 -0.102 0.000 2.012 62 L HA -0.263 4.077 4.340 0.000 0.000 0.210 62 L C 2.623 179.464 176.870 -0.048 0.000 1.073 62 L CA 1.594 56.431 54.840 -0.005 0.000 0.748 62 L CB -0.472 41.632 42.059 0.076 0.000 0.891 62 L HN 0.197 nan 8.230 nan 0.000 0.431 63 K N -0.852 119.269 120.400 -0.465 0.000 2.148 63 K HA -0.217 4.103 4.320 0.000 0.000 0.204 63 K C 2.161 178.622 176.600 -0.231 0.000 1.050 63 K CA 0.992 56.892 56.287 -0.644 0.000 0.942 63 K CB -0.061 31.840 32.500 -0.999 0.000 0.724 63 K HN 0.102 nan 8.250 nan 0.000 0.446 64 Q N 0.879 120.574 119.800 -0.176 0.000 2.020 64 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 64 Q C 1.958 177.935 176.000 -0.039 0.000 0.974 64 Q CA 1.983 57.728 55.803 -0.097 0.000 0.829 64 Q CB -0.452 28.233 28.738 -0.090 0.000 0.894 64 Q HN 0.254 nan 8.270 nan 0.000 0.433 65 A N 0.221 123.028 122.820 -0.020 0.000 1.883 65 A HA -0.119 4.201 4.320 0.000 0.000 0.217 65 A C 1.720 179.328 177.584 0.041 0.000 1.186 65 A CA 1.605 53.648 52.037 0.010 0.000 0.624 65 A CB -0.722 18.289 19.000 0.019 0.000 0.822 65 A HN 0.422 nan 8.150 nan 0.000 0.444 66 L N 0.063 121.345 121.223 0.099 0.000 2.688 66 L HA 0.058 4.398 4.340 0.000 0.000 0.234 66 L C 1.879 178.839 176.870 0.149 0.000 1.192 66 L CA 0.447 55.369 54.840 0.137 0.000 0.984 66 L CB -0.285 41.907 42.059 0.220 0.000 1.232 66 L HN 0.577 nan 8.230 nan 0.000 0.465 67 K N -0.765 119.686 120.400 0.086 0.000 2.211 67 K HA -0.181 4.139 4.320 0.000 0.000 0.204 67 K C 0.581 177.216 176.600 0.058 0.000 1.047 67 K CA 1.521 57.846 56.287 0.064 0.000 0.935 67 K CB -0.072 32.434 32.500 0.009 0.000 0.728 67 K HN 0.237 nan 8.250 nan 0.000 0.452 68 D N 1.316 121.740 120.400 0.041 0.000 2.319 68 D HA 0.051 4.691 4.640 0.000 0.000 0.230 68 D C -0.479 175.834 176.300 0.023 0.000 1.094 68 D CA 0.413 54.428 54.000 0.024 0.000 0.856 68 D CB 0.113 40.918 40.800 0.009 0.000 0.915 68 D HN 0.296 nan 8.370 nan 0.000 0.517 69 D N 0.674 121.098 120.400 0.040 0.000 2.248 69 D HA 0.160 4.800 4.640 0.000 0.000 0.246 69 D C 0.063 176.379 176.300 0.026 0.000 1.027 69 D CA -0.485 53.524 54.000 0.015 0.000 0.853 69 D CB 1.304 42.099 40.800 -0.009 0.000 1.243 69 D HN -0.205 nan 8.370 nan 0.000 0.462 70 N N 2.238 120.934 118.700 -0.006 0.000 2.968 70 N HA 0.191 4.931 4.740 0.000 0.000 0.271 70 N C -0.394 175.081 175.510 -0.058 0.000 1.174 70 N CA 0.013 53.062 53.050 -0.002 0.000 1.096 70 N CB 0.540 39.025 38.487 -0.004 0.000 1.403 70 N HN 0.271 nan 8.380 nan 0.000 0.522 71 L N 0.684 121.853 121.223 -0.089 0.000 2.334 71 L HA 0.374 4.714 4.340 0.000 0.000 0.275 71 L C 0.856 177.550 176.870 -0.294 0.000 1.036 71 L CA -0.741 53.922 54.840 -0.296 0.000 0.807 71 L CB 1.683 43.384 42.059 -0.596 0.000 1.231 71 L HN 0.292 nan 8.230 nan 0.000 0.438 72 N N 1.814 120.301 118.700 -0.354 0.000 2.485 72 N HA 0.170 4.910 4.740 0.000 0.000 0.243 72 N C -1.391 173.952 175.510 -0.279 0.000 0.987 72 N CA -0.642 52.264 53.050 -0.240 0.000 0.940 72 N CB 0.644 38.978 38.487 -0.256 0.000 1.122 72 N HN 0.379 nan 8.380 nan 0.000 0.509 73 W N 3.346 124.618 121.300 -0.046 0.000 2.303 73 W HA 0.253 4.913 4.660 0.000 0.000 0.318 73 W C -0.067 176.516 176.519 0.108 0.000 1.362 73 W CA -0.472 56.921 57.345 0.080 0.000 1.234 73 W CB 0.680 30.182 29.460 0.069 0.000 1.248 73 W HN 0.076 nan 8.180 nan 0.000 0.546 74 V N 6.375 126.491 119.914 0.336 0.000 2.349 74 V HA 0.202 4.322 4.120 0.000 0.000 0.284 74 V C -0.044 176.056 176.094 0.009 0.000 1.014 74 V CA -1.155 61.226 62.300 0.135 0.000 0.826 74 V CB 1.063 32.904 31.823 0.030 0.000 1.009 74 V HN 0.434 nan 8.190 nan 0.000 0.431 75 L N 4.900 126.034 121.223 -0.149 0.000 2.360 75 L HA 0.404 4.744 4.340 0.000 0.000 0.276 75 L C 0.248 176.957 176.870 -0.268 0.000 1.121 75 L CA 0.109 54.610 54.840 -0.565 0.000 0.845 75 L CB 1.134 42.984 42.059 -0.349 0.000 1.143 75 L HN 0.750 nan 8.230 nan 0.000 0.452 76 Q N 4.169 123.810 119.800 -0.264 0.000 2.466 76 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 76 Q C 0.627 176.600 176.000 -0.045 0.000 1.046 76 Q CA -0.098 55.671 55.803 -0.057 0.000 0.841 76 Q CB 1.647 30.398 28.738 0.020 0.000 1.193 76 Q HN 0.943 nan 8.270 nan 0.000 0.508 77 A N 4.258 127.072 122.820 -0.011 0.000 1.869 77 A HA -0.164 4.156 4.320 0.000 0.000 0.218 77 A C 0.557 178.132 177.584 -0.014 0.000 1.203 77 A CA 1.514 53.543 52.037 -0.014 0.000 0.638 77 A CB 0.057 19.062 19.000 0.009 0.000 0.831 77 A HN 0.682 nan 8.150 nan 0.000 0.450 78 E N -0.976 119.215 120.200 -0.015 0.000 2.277 78 E HA 0.473 4.823 4.350 0.000 0.000 0.266 78 E C -1.258 175.277 176.600 -0.108 0.000 0.901 78 E CA -0.737 55.623 56.400 -0.068 0.000 0.782 78 E CB 1.055 30.695 29.700 -0.100 0.000 1.228 78 E HN 0.216 nan 8.360 nan 0.000 0.424 79 Q N 1.322 121.075 119.800 -0.078 0.000 2.678 79 Q HA 0.279 4.619 4.340 0.000 0.000 0.222 79 Q C -0.096 175.850 176.000 -0.089 0.000 1.281 79 Q CA 0.207 55.977 55.803 -0.055 0.000 0.994 79 Q CB -0.211 28.518 28.738 -0.015 0.000 1.452 79 Q HN 0.280 nan 8.270 nan 0.000 0.570 80 L N 0.799 121.896 121.223 -0.210 0.000 3.036 80 L HA 0.484 4.824 4.340 0.000 0.000 0.237 80 L C 0.516 177.443 176.870 0.094 0.000 1.319 80 L CA -0.557 54.190 54.840 -0.155 0.000 1.112 80 L CB -0.446 41.346 42.059 -0.445 0.000 1.480 80 L HN 0.647 nan 8.230 nan 0.000 0.506 81 G N -0.085 108.789 108.800 0.123 0.000 2.690 81 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 81 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 81 G C 0.634 175.668 174.900 0.223 0.000 1.277 81 G CA -0.253 44.974 45.100 0.211 0.000 0.799 81 G HN 0.331 nan 8.290 nan 0.000 0.613 82 T N -1.185 113.488 114.554 0.198 0.000 2.759 82 T HA -0.019 4.331 4.350 0.000 0.000 0.269 82 T C 2.631 177.466 174.700 0.225 0.000 1.042 82 T CA 2.325 64.534 62.100 0.182 0.000 1.140 82 T CB -0.566 68.408 68.868 0.177 0.000 0.864 82 T HN 1.950 nan 8.240 nan 0.000 0.455 83 G N 0.750 109.719 108.800 0.282 0.000 2.418 83 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 83 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 83 G C 1.531 176.549 174.900 0.196 0.000 1.158 83 G CA 0.838 46.104 45.100 0.277 0.000 0.771 83 G HN 0.667 nan 8.290 nan 0.000 0.545 84 H N 1.302 120.436 119.070 0.107 0.000 2.326 84 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 84 H C 2.754 178.051 175.328 -0.052 0.000 1.081 84 H CA 1.579 57.560 56.048 -0.112 0.000 1.334 84 H CB -0.258 29.445 29.762 -0.098 0.000 1.385 84 H HN 0.282 nan 8.280 nan 0.000 0.504 85 A N 1.402 124.319 122.820 0.161 0.000 1.940 85 A HA -0.162 4.158 4.320 0.000 0.000 0.219 85 A C 2.583 180.197 177.584 0.050 0.000 1.176 85 A CA 1.701 53.800 52.037 0.103 0.000 0.631 85 A CB -0.500 18.577 19.000 0.129 0.000 0.814 85 A HN 0.357 nan 8.150 nan 0.000 0.446 86 M N -0.703 118.956 119.600 0.098 0.000 2.175 86 M HA -0.150 4.330 4.480 0.000 0.000 0.264 86 M C 2.231 178.544 176.300 0.022 0.000 1.063 86 M CA 1.423 56.812 55.300 0.149 0.000 1.119 86 M CB -1.372 31.368 32.600 0.232 0.000 1.377 86 M HN 0.544 nan 8.290 nan 0.000 0.415 87 Q N -0.127 119.624 119.800 -0.083 0.000 2.181 87 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 87 Q C 2.028 177.874 176.000 -0.257 0.000 0.980 87 Q CA 1.196 56.881 55.803 -0.197 0.000 0.862 87 Q CB -0.082 28.470 28.738 -0.310 0.000 0.905 87 Q HN 0.495 nan 8.270 nan 0.000 0.429 88 Q N -0.368 119.286 119.800 -0.245 0.000 2.167 88 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 88 Q C 1.871 177.818 176.000 -0.089 0.000 0.970 88 Q CA 1.458 57.158 55.803 -0.172 0.000 0.855 88 Q CB -0.315 28.344 28.738 -0.132 0.000 0.911 88 Q HN 0.397 nan 8.270 nan 0.000 0.438 89 A N 0.862 123.608 122.820 -0.124 0.000 2.021 89 A HA 0.184 4.504 4.320 0.000 0.000 0.216 89 A C 2.317 179.424 177.584 -0.796 0.000 1.163 89 A CA 1.157 53.086 52.037 -0.179 0.000 0.676 89 A CB -0.506 18.499 19.000 0.008 0.000 0.818 89 A HN 0.300 nan 8.150 nan 0.000 0.453 90 A N 1.104 123.301 122.820 -1.038 0.000 1.896 90 A HA -0.184 4.136 4.320 0.000 0.000 0.220 90 A C 0.170 177.185 177.584 -0.948 0.000 1.206 90 A CA 2.278 53.476 52.037 -1.399 0.000 0.647 90 A CB -1.984 16.685 19.000 -0.551 0.000 0.828 90 A HN 0.429 nan 8.150 nan 0.000 0.455 91 P HA -0.158 nan 4.420 nan 0.000 0.221 91 P C 0.619 177.481 177.300 -0.730 0.000 1.141 91 P CA 1.173 63.888 63.100 -0.642 0.000 0.794 91 P CB -0.179 31.083 31.700 -0.729 0.000 0.764 92 F N -3.189 116.505 119.950 -0.427 0.000 2.749 92 F HA 0.205 4.732 4.527 0.000 0.000 0.300 92 F C 1.131 176.881 175.800 -0.082 0.000 1.103 92 F CA -0.322 57.523 58.000 -0.258 0.000 1.342 92 F CB -0.545 38.284 39.000 -0.285 0.000 1.098 92 F HN -0.202 nan 8.300 nan 0.000 0.586 93 F N 0.849 120.768 119.950 -0.052 0.000 2.429 93 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 93 F C 0.745 176.543 175.800 -0.003 0.000 1.109 93 F CA -1.238 56.753 58.000 -0.014 0.000 1.232 93 F CB 0.457 39.435 39.000 -0.038 0.000 1.157 93 F HN -0.187 nan 8.300 nan 0.000 0.564 94 A N 2.206 125.164 122.820 0.230 0.000 2.301 94 A HA 0.222 4.542 4.320 0.000 0.000 0.312 94 A C 0.576 178.214 177.584 0.089 0.000 1.182 94 A CA -0.810 51.302 52.037 0.126 0.000 0.826 94 A CB 0.452 19.529 19.000 0.128 0.000 1.134 94 A HN 0.794 nan 8.150 nan 0.000 0.501 95 D N 0.991 121.417 120.400 0.044 0.000 2.309 95 D HA -0.110 4.530 4.640 0.000 0.000 0.212 95 D C 0.210 176.516 176.300 0.010 0.000 0.968 95 D CA 1.187 55.194 54.000 0.012 0.000 0.882 95 D CB 0.126 40.919 40.800 -0.011 0.000 0.918 95 D HN 0.643 nan 8.370 nan 0.000 0.503 96 D N 0.909 121.325 120.400 0.027 0.000 2.328 96 D HA 0.001 4.641 4.640 0.000 0.000 0.221 96 D C 0.810 177.128 176.300 0.030 0.000 1.072 96 D CA 0.203 54.218 54.000 0.024 0.000 0.850 96 D CB 0.505 41.322 40.800 0.029 0.000 0.922 96 D HN 0.529 nan 8.370 nan 0.000 0.516 97 E N 0.343 120.564 120.200 0.036 0.000 2.392 97 E HA 0.353 4.703 4.350 0.000 0.000 0.269 97 E C -1.128 175.476 176.600 0.005 0.000 0.924 97 E CA -0.853 55.567 56.400 0.033 0.000 0.784 97 E CB 1.744 31.485 29.700 0.070 0.000 1.292 97 E HN -0.349 nan 8.360 nan 0.000 0.447 98 D N 0.929 121.327 120.400 -0.004 0.000 2.264 98 D HA 0.306 4.946 4.640 0.000 0.000 0.249 98 D C -0.349 175.911 176.300 -0.067 0.000 1.070 98 D CA -0.180 53.804 54.000 -0.027 0.000 0.912 98 D CB 1.063 41.854 40.800 -0.015 0.000 1.193 98 D HN 0.303 nan 8.370 nan 0.000 0.427 99 I N 2.989 123.478 120.570 -0.134 0.000 2.382 99 I HA 0.183 4.353 4.170 0.000 0.000 0.285 99 I C -0.196 175.824 176.117 -0.162 0.000 1.007 99 I CA -0.749 60.394 61.300 -0.262 0.000 1.142 99 I CB 0.981 38.581 38.000 -0.665 0.000 1.289 99 I HN 0.150 nan 8.210 nan 0.000 0.453 100 L N 7.788 128.951 121.223 -0.099 0.000 2.289 100 L HA 0.579 4.919 4.340 0.000 0.000 0.285 100 L C -0.389 176.457 176.870 -0.040 0.000 1.049 100 L CA -0.064 54.743 54.840 -0.055 0.000 0.804 100 L CB 1.345 43.384 42.059 -0.034 0.000 1.195 100 L HN 0.650 nan 8.230 nan 0.000 0.428 101 M N 6.116 125.703 119.600 -0.022 0.000 2.294 101 M HA 0.587 5.067 4.480 0.000 0.000 0.335 101 M C -1.845 174.456 176.300 0.003 0.000 1.079 101 M CA -0.438 54.876 55.300 0.023 0.000 0.982 101 M CB 1.060 33.697 32.600 0.063 0.000 1.651 101 M HN 0.669 nan 8.290 nan 0.000 0.437 102 L N 3.740 124.995 121.223 0.054 0.000 2.327 102 L HA 0.574 4.914 4.340 0.000 0.000 0.258 102 L C -1.419 175.592 176.870 0.235 0.000 1.024 102 L CA -0.945 53.912 54.840 0.027 0.000 0.825 102 L CB 2.419 44.491 42.059 0.023 0.000 1.386 102 L HN 0.654 nan 8.230 nan 0.000 0.417 103 Y N -0.831 119.487 120.300 0.031 0.000 2.361 103 Y HA 0.242 4.792 4.550 0.000 0.000 0.332 103 Y C 1.172 177.090 175.900 0.030 0.000 1.101 103 Y CA -0.917 57.204 58.100 0.035 0.000 1.137 103 Y CB 2.025 40.504 38.460 0.032 0.000 1.207 103 Y HN 0.779 nan 8.280 nan 0.000 0.463 104 G N 0.522 109.431 108.800 0.182 0.000 2.744 104 G HA2 -0.171 3.789 3.960 0.000 0.000 0.211 104 G HA3 -0.171 3.789 3.960 0.000 0.000 0.211 104 G C 0.295 175.252 174.900 0.095 0.000 1.143 104 G CA 0.344 45.511 45.100 0.111 0.000 0.788 104 G HN 0.741 nan 8.290 nan 0.000 0.534 105 D N -0.492 119.972 120.400 0.107 0.000 2.559 105 D HA 0.178 4.818 4.640 0.000 0.000 0.234 105 D C 0.116 176.467 176.300 0.086 0.000 1.226 105 D CA -0.493 53.548 54.000 0.070 0.000 0.830 105 D CB 0.426 41.243 40.800 0.027 0.000 1.028 105 D HN 0.006 nan 8.370 nan 0.000 0.492 106 V N 2.434 122.411 119.914 0.106 0.000 2.313 106 V HA 0.225 4.345 4.120 0.000 0.000 0.262 106 V C -1.460 174.647 176.094 0.022 0.000 1.011 106 V CA -1.124 61.217 62.300 0.068 0.000 0.858 106 V CB 1.565 33.439 31.823 0.085 0.000 1.104 106 V HN 0.047 nan 8.190 nan 0.000 0.456 107 P HA -0.077 nan 4.420 nan 0.000 0.222 107 P C 0.995 178.211 177.300 -0.140 0.000 1.147 107 P CA 1.041 64.086 63.100 -0.091 0.000 0.790 107 P CB 0.537 32.109 31.700 -0.213 0.000 0.780 108 L N -0.957 120.208 121.223 -0.097 0.000 2.653 108 L HA 0.203 4.543 4.340 0.000 0.000 0.231 108 L C 1.127 177.999 176.870 0.004 0.000 1.153 108 L CA -0.927 53.884 54.840 -0.049 0.000 0.933 108 L CB -0.384 41.667 42.059 -0.012 0.000 1.175 108 L HN -0.089 nan 8.230 nan 0.000 0.473 109 I N 1.245 121.814 120.570 -0.001 0.000 2.752 109 I HA -0.061 4.109 4.170 0.000 0.000 0.289 109 I C 0.915 177.044 176.117 0.020 0.000 1.197 109 I CA 0.091 61.391 61.300 -0.001 0.000 1.432 109 I CB 0.664 38.654 38.000 -0.017 0.000 1.359 109 I HN 0.167 nan 8.210 nan 0.000 0.571 110 S N 5.817 121.529 115.700 0.020 0.000 2.578 110 S HA 0.369 4.839 4.470 0.000 0.000 0.283 110 S C 1.016 175.628 174.600 0.019 0.000 1.195 110 S CA -0.695 57.524 58.200 0.032 0.000 1.050 110 S CB 1.605 64.826 63.200 0.034 0.000 1.012 110 S HN 0.489 nan 8.310 nan 0.000 0.511 111 V N 2.237 122.166 119.914 0.025 0.000 2.594 111 V HA -0.148 3.972 4.120 0.000 0.000 0.253 111 V C 2.495 178.593 176.094 0.007 0.000 1.069 111 V CA 2.089 64.397 62.300 0.013 0.000 1.082 111 V CB -1.280 30.552 31.823 0.016 0.000 0.680 111 V HN 0.932 nan 8.190 nan 0.000 0.469 112 E N 0.002 120.209 120.200 0.011 0.000 2.051 112 E HA -0.185 4.165 4.350 0.000 0.000 0.192 112 E C 2.335 178.935 176.600 0.001 0.000 0.991 112 E CA 1.844 58.248 56.400 0.006 0.000 0.799 112 E CB -0.325 29.381 29.700 0.010 0.000 0.748 112 E HN 0.533 nan 8.360 nan 0.000 0.449 113 T N 1.353 115.907 114.554 0.000 0.000 2.821 113 T HA -0.068 4.282 4.350 0.000 0.000 0.267 113 T C 1.905 176.595 174.700 -0.016 0.000 1.046 113 T CA 0.701 62.796 62.100 -0.007 0.000 1.139 113 T CB -0.113 68.750 68.868 -0.007 0.000 0.871 113 T HN 0.067 nan 8.240 nan 0.000 0.454 114 L N 0.847 122.061 121.223 -0.015 0.000 2.093 114 L HA -0.108 4.232 4.340 0.000 0.000 0.208 114 L C 2.830 179.689 176.870 -0.018 0.000 1.085 114 L CA 1.118 55.946 54.840 -0.021 0.000 0.755 114 L CB -0.494 41.554 42.059 -0.018 0.000 0.904 114 L HN 0.225 nan 8.230 nan 0.000 0.435 115 Q N 0.699 120.492 119.800 -0.012 0.000 2.119 115 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 115 Q C 2.222 178.214 176.000 -0.013 0.000 0.972 115 Q CA 1.598 57.394 55.803 -0.011 0.000 0.847 115 Q CB -0.054 28.680 28.738 -0.006 0.000 0.903 115 Q HN 0.286 nan 8.270 nan 0.000 0.433 116 R N -0.501 119.990 120.500 -0.014 0.000 2.120 116 R HA -0.108 4.232 4.340 0.000 0.000 0.234 116 R C 2.155 178.439 176.300 -0.026 0.000 1.123 116 R CA 1.115 57.205 56.100 -0.018 0.000 0.975 116 R CB -0.430 29.860 30.300 -0.016 0.000 0.866 116 R HN 0.270 nan 8.270 nan 0.000 0.446 117 L N 1.331 122.535 121.223 -0.031 0.000 2.027 117 L HA -0.141 4.199 4.340 0.000 0.000 0.206 117 L C 2.172 179.026 176.870 -0.027 0.000 1.074 117 L CA 1.670 56.487 54.840 -0.038 0.000 0.745 117 L CB -0.281 41.753 42.059 -0.042 0.000 0.898 117 L HN -0.022 nan 8.230 nan 0.000 0.433 118 R N -0.202 120.286 120.500 -0.020 0.000 2.096 118 R HA -0.176 4.164 4.340 0.000 0.000 0.240 118 R C 1.851 178.145 176.300 -0.010 0.000 1.139 118 R CA 1.683 57.775 56.100 -0.013 0.000 0.952 118 R CB -0.853 29.440 30.300 -0.012 0.000 0.854 118 R HN 0.472 nan 8.270 nan 0.000 0.436 119 D N 0.470 120.863 120.400 -0.012 0.000 2.218 119 D HA -0.095 4.545 4.640 0.000 0.000 0.204 119 D C 1.531 177.825 176.300 -0.010 0.000 0.976 119 D CA 1.288 55.283 54.000 -0.009 0.000 0.853 119 D CB -0.045 40.750 40.800 -0.009 0.000 0.939 119 D HN 0.290 nan 8.370 nan 0.000 0.481 120 A N 0.210 123.019 122.820 -0.017 0.000 2.178 120 A HA -0.038 4.282 4.320 0.000 0.000 0.211 120 A C 1.270 178.846 177.584 -0.013 0.000 1.157 120 A CA -0.079 51.946 52.037 -0.021 0.000 0.780 120 A CB -0.125 18.851 19.000 -0.040 0.000 0.828 120 A HN -0.070 nan 8.150 nan 0.000 0.476 121 K N 2.411 122.807 120.400 -0.006 0.000 2.336 121 K HA 0.144 4.464 4.320 0.000 0.000 0.290 121 K C -2.294 174.318 176.600 0.020 0.000 1.067 121 K CA -1.571 54.721 56.287 0.009 0.000 0.962 121 K CB 0.472 32.981 32.500 0.015 0.000 1.008 121 K HN 0.211 nan 8.250 nan 0.000 0.467 122 P HA -0.054 nan 4.420 nan 0.000 0.272 122 P C -0.670 176.656 177.300 0.044 0.000 1.254 122 P CA -0.296 62.823 63.100 0.032 0.000 0.795 122 P CB 0.507 32.229 31.700 0.036 0.000 1.022 123 Q N -0.208 119.617 119.800 0.041 0.000 2.314 123 Q HA 0.382 4.722 4.340 0.000 0.000 0.258 123 Q C 1.279 177.318 176.000 0.065 0.000 0.954 123 Q CA 1.147 56.977 55.803 0.044 0.000 0.890 123 Q CB -0.475 28.281 28.738 0.031 0.000 1.210 123 Q HN 0.821 nan 8.270 nan 0.000 0.410 124 G N 2.345 111.191 108.800 0.077 0.000 2.196 124 G HA2 -0.261 3.699 3.960 0.000 0.000 0.268 124 G HA3 -0.261 3.699 3.960 0.000 0.000 0.268 124 G C 0.411 175.437 174.900 0.209 0.000 0.975 124 G CA 0.426 45.595 45.100 0.115 0.000 0.648 124 G HN 0.994 nan 8.290 nan 0.000 0.538 125 G N -1.044 107.855 108.800 0.165 0.000 2.642 125 G HA2 0.699 4.659 3.960 0.000 0.000 0.291 125 G HA3 0.699 4.659 3.960 0.000 0.000 0.291 125 G C -0.401 174.604 174.900 0.175 0.000 1.345 125 G CA -0.917 44.283 45.100 0.167 0.000 1.043 125 G HN 0.596 nan 8.290 nan 0.000 0.528 126 I N 0.315 120.940 120.570 0.091 0.000 2.433 126 I HA 0.419 4.589 4.170 0.000 0.000 0.292 126 I C 0.477 176.603 176.117 0.014 0.000 1.001 126 I CA -0.772 60.562 61.300 0.057 0.000 1.119 126 I CB 2.170 40.153 38.000 -0.029 0.000 1.289 126 I HN 0.525 nan 8.210 nan 0.000 0.438 127 G N 6.504 115.311 108.800 0.012 0.000 2.329 127 G HA2 0.551 4.511 3.960 0.000 0.000 0.309 127 G HA3 0.551 4.511 3.960 0.000 0.000 0.309 127 G C -1.207 173.672 174.900 -0.035 0.000 1.110 127 G CA -0.252 44.837 45.100 -0.018 0.000 0.923 127 G HN 0.382 nan 8.290 nan 0.000 0.430 128 L N 2.933 124.121 121.223 -0.058 0.000 2.346 128 L HA 0.694 5.034 4.340 0.000 0.000 0.276 128 L C -0.908 175.905 176.870 -0.094 0.000 1.006 128 L CA -1.127 53.672 54.840 -0.069 0.000 0.817 128 L CB 2.072 44.091 42.059 -0.067 0.000 1.272 128 L HN 0.368 nan 8.230 nan 0.000 0.421 129 L N 4.811 125.981 121.223 -0.089 0.000 2.255 129 L HA 0.670 5.010 4.340 0.000 0.000 0.289 129 L C -0.192 176.638 176.870 -0.066 0.000 1.046 129 L CA 0.351 55.136 54.840 -0.092 0.000 0.816 129 L CB 0.922 42.927 42.059 -0.089 0.000 1.197 129 L HN 0.865 nan 8.230 nan 0.000 0.427 130 T N 2.405 116.938 114.554 -0.035 0.000 2.916 130 T HA 0.853 5.203 4.350 0.000 0.000 0.292 130 T C -0.563 174.253 174.700 0.193 0.000 1.055 130 T CA -0.449 61.679 62.100 0.046 0.000 1.009 130 T CB 1.772 70.672 68.868 0.054 0.000 1.118 130 T HN 0.676 nan 8.240 nan 0.000 0.497 131 V N -1.008 118.951 119.914 0.075 0.000 2.841 131 V HA 0.701 4.821 4.120 0.000 0.000 0.310 131 V C -0.868 175.200 176.094 -0.043 0.000 1.090 131 V CA -1.297 61.010 62.300 0.012 0.000 0.930 131 V CB 1.699 33.492 31.823 -0.051 0.000 1.014 131 V HN 1.000 nan 8.190 nan 0.000 0.425 132 K N 4.233 124.574 120.400 -0.098 0.000 2.285 132 K HA 0.659 4.979 4.320 0.000 0.000 0.286 132 K C -0.810 175.752 176.600 -0.064 0.000 1.072 132 K CA -0.241 55.999 56.287 -0.078 0.000 0.913 132 K CB 1.108 33.542 32.500 -0.110 0.000 1.067 132 K HN 0.642 nan 8.250 nan 0.000 0.479 133 L N 2.123 123.323 121.223 -0.038 0.000 2.358 133 L HA 0.243 4.583 4.340 0.000 0.000 0.268 133 L C 0.922 177.789 176.870 -0.005 0.000 1.032 133 L CA -0.825 54.000 54.840 -0.026 0.000 0.805 133 L CB 1.238 43.286 42.059 -0.017 0.000 1.253 133 L HN 0.646 nan 8.230 nan 0.000 0.452 134 D N -0.196 120.204 120.400 0.001 0.000 2.103 134 D HA -0.087 4.553 4.640 0.000 0.000 0.199 134 D C 0.177 176.492 176.300 0.025 0.000 0.978 134 D CA 1.502 55.506 54.000 0.007 0.000 0.829 134 D CB 0.256 41.059 40.800 0.005 0.000 0.981 134 D HN 0.429 nan 8.370 nan 0.000 0.464 135 D N -0.231 120.193 120.400 0.041 0.000 2.440 135 D HA 0.197 4.837 4.640 0.000 0.000 0.239 135 D C -2.255 174.108 176.300 0.105 0.000 1.084 135 D CA -2.122 51.916 54.000 0.063 0.000 0.843 135 D CB 2.115 42.950 40.800 0.058 0.000 1.097 135 D HN -0.167 nan 8.370 nan 0.000 0.531 136 P HA 0.132 nan 4.420 nan 0.000 0.262 136 P C -0.072 177.383 177.300 0.258 0.000 1.304 136 P CA -0.148 63.067 63.100 0.193 0.000 0.859 136 P CB 0.283 32.064 31.700 0.134 0.000 1.310 137 T N 0.670 115.327 114.554 0.171 0.000 2.891 137 T HA 0.241 4.591 4.350 0.000 0.000 0.296 137 T C 1.568 176.136 174.700 -0.219 0.000 1.025 137 T CA 1.793 63.925 62.100 0.052 0.000 1.149 137 T CB -0.264 68.585 68.868 -0.031 0.000 1.007 137 T HN 0.411 nan 8.240 nan 0.000 0.528 138 G N 2.446 110.921 108.800 -0.541 0.000 2.225 138 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 138 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 138 G C -0.070 174.496 174.900 -0.556 0.000 0.988 138 G CA -0.041 44.663 45.100 -0.660 0.000 0.625 138 G HN 0.718 nan 8.290 nan 0.000 0.527 139 Y N 0.644 120.961 120.300 0.030 0.000 2.457 139 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 139 Y C 1.259 177.186 175.900 0.045 0.000 1.119 139 Y CA -0.489 57.632 58.100 0.034 0.000 1.143 139 Y CB 1.421 39.897 38.460 0.026 0.000 1.230 139 Y HN 0.278 nan 8.280 nan 0.000 0.469 140 G N 2.948 111.856 108.800 0.180 0.000 2.305 140 G HA2 0.140 4.100 3.960 0.000 0.000 0.243 140 G HA3 0.140 4.100 3.960 0.000 0.000 0.243 140 G C -0.235 174.710 174.900 0.075 0.000 1.288 140 G CA -0.672 44.472 45.100 0.074 0.000 0.901 140 G HN 0.366 nan 8.290 nan 0.000 0.516 141 R N 1.925 122.449 120.500 0.040 0.000 2.357 141 R HA 0.216 4.556 4.340 0.000 0.000 0.296 141 R C 0.167 176.467 176.300 -0.000 0.000 1.052 141 R CA -0.870 55.245 56.100 0.025 0.000 0.988 141 R CB 1.334 31.637 30.300 0.005 0.000 1.025 141 R HN 0.311 nan 8.270 nan 0.000 0.469 142 I N 3.382 123.951 120.570 -0.003 0.000 2.352 142 I HA 0.065 4.235 4.170 0.000 0.000 0.290 142 I C 0.951 177.044 176.117 -0.039 0.000 1.036 142 I CA -0.111 61.175 61.300 -0.023 0.000 1.336 142 I CB 0.616 38.607 38.000 -0.015 0.000 1.407 142 I HN 0.508 nan 8.210 nan 0.000 0.497 143 T N 5.362 119.877 114.554 -0.064 0.000 2.837 143 T HA 0.693 5.043 4.350 0.000 0.000 0.285 143 T C 0.047 174.675 174.700 -0.120 0.000 0.984 143 T CA -0.867 61.184 62.100 -0.081 0.000 1.049 143 T CB 1.948 70.765 68.868 -0.086 0.000 0.947 143 T HN 0.535 nan 8.240 nan 0.000 0.472 144 R N 1.199 121.637 120.500 -0.104 0.000 2.854 144 R HA 0.596 4.936 4.340 0.000 0.000 0.271 144 R C -0.905 175.329 176.300 -0.109 0.000 0.994 144 R CA -0.887 55.140 56.100 -0.121 0.000 0.945 144 R CB 2.160 32.416 30.300 -0.073 0.000 1.194 144 R HN 0.720 nan 8.270 nan 0.000 0.476 145 E N 1.660 121.791 120.200 -0.114 0.000 2.343 145 E HA 0.189 4.539 4.350 0.000 0.000 0.260 145 E C -1.173 175.413 176.600 -0.023 0.000 0.908 145 E CA -0.486 55.877 56.400 -0.062 0.000 0.814 145 E CB 1.085 30.749 29.700 -0.061 0.000 1.302 145 E HN 0.521 nan 8.360 nan 0.000 0.408 146 N N 2.275 120.969 118.700 -0.010 0.000 2.758 146 N HA -0.213 4.527 4.740 0.000 0.000 0.248 146 N C 0.623 176.133 175.510 0.000 0.000 1.076 146 N CA 1.345 54.397 53.050 0.003 0.000 0.696 146 N CB -1.174 37.325 38.487 0.020 0.000 0.979 146 N HN 1.014 nan 8.380 nan 0.000 0.550 147 G N -1.555 107.238 108.800 -0.012 0.000 2.179 147 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 147 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 147 G C -0.014 174.874 174.900 -0.020 0.000 0.977 147 G CA 0.863 45.956 45.100 -0.011 0.000 0.641 147 G HN 0.383 nan 8.290 nan 0.000 0.533 148 K N 0.826 121.206 120.400 -0.034 0.000 2.185 148 K HA 0.558 4.878 4.320 0.000 0.000 0.269 148 K C 0.590 177.105 176.600 -0.142 0.000 0.987 148 K CA -0.677 55.579 56.287 -0.051 0.000 0.865 148 K CB 2.332 34.838 32.500 0.009 0.000 1.090 148 K HN 0.125 nan 8.250 nan 0.000 0.450 149 V N 2.971 122.808 119.914 -0.128 0.000 2.540 149 V HA -0.045 4.075 4.120 0.000 0.000 0.297 149 V C 1.587 177.466 176.094 -0.358 0.000 1.024 149 V CA 0.580 62.775 62.300 -0.176 0.000 1.105 149 V CB 0.218 31.974 31.823 -0.111 0.000 0.938 149 V HN 0.984 nan 8.190 nan 0.000 0.482 150 T N 0.372 114.654 114.554 -0.453 0.000 2.955 150 T HA 0.553 4.903 4.350 0.000 0.000 0.251 150 T C 0.641 175.137 174.700 -0.339 0.000 1.002 150 T CA 0.430 62.064 62.100 -0.777 0.000 0.970 150 T CB 0.847 69.231 68.868 -0.806 0.000 1.091 150 T HN 1.234 nan 8.240 nan 0.000 0.495 151 G N 0.503 109.182 108.800 -0.203 0.000 2.340 151 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 151 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 151 G C -2.322 172.531 174.900 -0.077 0.000 1.291 151 G CA -0.976 44.058 45.100 -0.109 0.000 0.841 151 G HN 0.324 nan 8.290 nan 0.000 0.500 152 I N 0.209 120.753 120.570 -0.044 0.000 2.569 152 I HA 0.494 4.664 4.170 0.000 0.000 0.290 152 I C -0.707 175.401 176.117 -0.014 0.000 1.088 152 I CA -1.087 60.196 61.300 -0.029 0.000 1.047 152 I CB 2.364 40.350 38.000 -0.023 0.000 1.237 152 I HN 0.255 nan 8.210 nan 0.000 0.421 153 V N 4.854 124.759 119.914 -0.016 0.000 2.409 153 V HA 0.318 4.438 4.120 0.000 0.000 0.291 153 V C 0.106 176.184 176.094 -0.026 0.000 1.020 153 V CA -0.877 61.419 62.300 -0.007 0.000 0.848 153 V CB 1.601 33.418 31.823 -0.010 0.000 0.990 153 V HN 0.583 nan 8.190 nan 0.000 0.430 154 E N 2.915 123.078 120.200 -0.062 0.000 2.413 154 E HA 0.002 4.352 4.350 0.000 0.000 0.263 154 E C 1.149 177.749 176.600 -0.001 0.000 1.015 154 E CA 0.158 56.498 56.400 -0.101 0.000 0.916 154 E CB 0.482 30.009 29.700 -0.288 0.000 0.947 154 E HN 0.726 nan 8.360 nan 0.000 0.440 155 H N 4.715 123.747 119.070 -0.063 0.000 2.265 155 H HA -0.183 4.373 4.556 0.000 0.000 0.293 155 H C 1.195 176.507 175.328 -0.026 0.000 1.089 155 H CA 2.380 58.403 56.048 -0.042 0.000 1.244 155 H CB 0.381 30.102 29.762 -0.068 0.000 1.355 155 H HN 0.381 nan 8.280 nan 0.000 0.485 156 K N -0.178 120.346 120.400 0.207 0.000 2.211 156 K HA -0.154 4.166 4.320 0.000 0.000 0.204 156 K C 1.629 178.267 176.600 0.064 0.000 1.047 156 K CA 1.800 58.177 56.287 0.150 0.000 0.935 156 K CB -0.044 32.531 32.500 0.125 0.000 0.728 156 K HN 0.431 nan 8.250 nan 0.000 0.452 157 D N 0.240 120.675 120.400 0.059 0.000 2.333 157 D HA 0.051 4.691 4.640 0.000 0.000 0.208 157 D C 0.260 176.559 176.300 -0.002 0.000 0.984 157 D CA 0.180 54.213 54.000 0.056 0.000 0.873 157 D CB 0.234 41.111 40.800 0.128 0.000 0.935 157 D HN 0.199 nan 8.370 nan 0.000 0.521 158 A N 0.608 123.393 122.820 -0.057 0.000 2.366 158 A HA 0.467 4.787 4.320 0.000 0.000 0.249 158 A C 0.989 178.512 177.584 -0.100 0.000 1.084 158 A CA -0.362 51.621 52.037 -0.090 0.000 0.794 158 A CB 0.151 19.064 19.000 -0.144 0.000 1.034 158 A HN 0.203 nan 8.150 nan 0.000 0.491 159 T N -1.168 113.340 114.554 -0.076 0.000 2.814 159 T HA 0.286 4.636 4.350 0.000 0.000 0.284 159 T C 0.336 174.987 174.700 -0.081 0.000 0.998 159 T CA 0.050 62.111 62.100 -0.063 0.000 0.935 159 T CB 0.379 69.224 68.868 -0.039 0.000 1.167 159 T HN 0.502 nan 8.240 nan 0.000 0.545 160 D N 0.162 120.528 120.400 -0.057 0.000 2.178 160 D HA -0.032 4.608 4.640 0.000 0.000 0.202 160 D C 1.953 178.226 176.300 -0.044 0.000 0.974 160 D CA 1.017 54.985 54.000 -0.052 0.000 0.841 160 D CB -0.090 40.691 40.800 -0.030 0.000 0.953 160 D HN 0.608 nan 8.370 nan 0.000 0.478 161 E N 0.911 121.089 120.200 -0.037 0.000 2.046 161 E HA -0.111 4.239 4.350 0.000 0.000 0.190 161 E C 2.180 178.759 176.600 -0.035 0.000 0.982 161 E CA 0.814 57.197 56.400 -0.029 0.000 0.800 161 E CB -0.224 29.462 29.700 -0.023 0.000 0.756 161 E HN 0.362 nan 8.360 nan 0.000 0.449 162 Q N 0.202 119.975 119.800 -0.044 0.000 2.167 162 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 162 Q C 2.084 178.051 176.000 -0.056 0.000 0.970 162 Q CA 0.840 56.615 55.803 -0.046 0.000 0.855 162 Q CB -0.166 28.541 28.738 -0.050 0.000 0.911 162 Q HN 0.157 nan 8.270 nan 0.000 0.438 163 R N 0.488 120.937 120.500 -0.086 0.000 2.249 163 R HA -0.114 4.226 4.340 0.000 0.000 0.230 163 R C 1.914 178.197 176.300 -0.029 0.000 1.121 163 R CA 0.766 56.807 56.100 -0.098 0.000 0.997 163 R CB 0.080 30.284 30.300 -0.160 0.000 0.867 163 R HN 0.272 nan 8.270 nan 0.000 0.465 164 Q N 0.309 120.095 119.800 -0.022 0.000 2.436 164 Q HA 0.025 4.365 4.340 0.000 0.000 0.209 164 Q C 0.597 176.597 176.000 -0.000 0.000 0.965 164 Q CA 0.548 56.348 55.803 -0.006 0.000 0.910 164 Q CB 0.036 28.769 28.738 -0.008 0.000 0.980 164 Q HN 0.394 nan 8.270 nan 0.000 0.491 165 I N 2.336 122.903 120.570 -0.004 0.000 2.668 165 I HA -0.142 4.028 4.170 0.000 0.000 0.285 165 I C 1.582 177.708 176.117 0.015 0.000 1.168 165 I CA 0.292 61.592 61.300 0.000 0.000 1.424 165 I CB 0.490 38.487 38.000 -0.006 0.000 1.377 165 I HN 0.097 nan 8.210 nan 0.000 0.560 166 Q N 4.481 124.287 119.800 0.010 0.000 2.297 166 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 166 Q C 0.600 176.607 176.000 0.012 0.000 0.931 166 Q CA 0.329 56.140 55.803 0.014 0.000 0.885 166 Q CB 0.129 28.866 28.738 -0.001 0.000 0.991 166 Q HN 0.654 nan 8.270 nan 0.000 0.498 167 E N 1.894 122.098 120.200 0.007 0.000 2.351 167 E HA 0.158 4.508 4.350 0.000 0.000 0.266 167 E C -0.676 175.937 176.600 0.022 0.000 1.031 167 E CA -0.270 56.138 56.400 0.013 0.000 0.911 167 E CB 0.296 30.012 29.700 0.027 0.000 0.986 167 E HN 0.105 nan 8.360 nan 0.000 0.446 168 I N 1.402 121.982 120.570 0.016 0.000 3.067 168 I HA 0.444 4.614 4.170 0.000 0.000 0.312 168 I C -0.486 175.633 176.117 0.004 0.000 1.073 168 I CA -1.247 60.071 61.300 0.029 0.000 1.016 168 I CB 1.398 39.433 38.000 0.059 0.000 1.227 168 I HN 0.298 nan 8.210 nan 0.000 0.456 169 N N 0.942 119.656 118.700 0.023 0.000 2.458 169 N HA 0.239 4.979 4.740 0.000 0.000 0.270 169 N C 0.796 176.292 175.510 -0.022 0.000 1.102 169 N CA 0.344 53.397 53.050 0.004 0.000 0.967 169 N CB 1.020 39.524 38.487 0.028 0.000 1.078 169 N HN 0.877 nan 8.380 nan 0.000 0.471 170 T N 0.612 115.123 114.554 -0.072 0.000 3.100 170 T HA 0.223 4.573 4.350 0.000 0.000 0.253 170 T C 1.318 175.904 174.700 -0.189 0.000 1.118 170 T CA 0.535 62.560 62.100 -0.125 0.000 1.058 170 T CB -0.375 68.409 68.868 -0.139 0.000 0.953 170 T HN 0.719 nan 8.240 nan 0.000 0.515 171 G N 1.372 110.085 108.800 -0.145 0.000 2.241 171 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 171 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 171 G C 0.056 174.743 174.900 -0.356 0.000 0.998 171 G CA 0.022 44.984 45.100 -0.229 0.000 0.621 171 G HN 0.648 nan 8.290 nan 0.000 0.519 172 I N 1.929 122.302 120.570 -0.328 0.000 2.395 172 I HA 0.574 4.744 4.170 0.000 0.000 0.289 172 I C 0.364 176.411 176.117 -0.116 0.000 1.023 172 I CA -0.703 60.458 61.300 -0.231 0.000 1.350 172 I CB 1.101 38.978 38.000 -0.205 0.000 1.409 172 I HN 0.352 nan 8.210 nan 0.000 0.507 173 L N 6.354 127.535 121.223 -0.071 0.000 2.671 173 L HA 0.714 5.054 4.340 0.000 0.000 0.259 173 L C -1.165 175.695 176.870 -0.017 0.000 1.021 173 L CA -0.776 54.043 54.840 -0.035 0.000 0.871 173 L CB 1.693 43.744 42.059 -0.014 0.000 1.472 173 L HN 0.548 nan 8.230 nan 0.000 0.410 174 I N 0.425 120.994 120.570 -0.003 0.000 2.686 174 I HA 0.949 5.119 4.170 0.000 0.000 0.295 174 I C -1.095 175.052 176.117 0.049 0.000 1.114 174 I CA -0.329 60.973 61.300 0.004 0.000 1.038 174 I CB 1.874 39.867 38.000 -0.012 0.000 1.238 174 I HN 1.249 nan 8.210 nan 0.000 0.420 175 A N 5.748 128.604 122.820 0.060 0.000 2.599 175 A HA 0.396 4.716 4.320 0.000 0.000 0.290 175 A C -1.467 176.147 177.584 0.049 0.000 1.101 175 A CA -0.783 51.336 52.037 0.137 0.000 0.674 175 A CB 1.452 20.672 19.000 0.367 0.000 1.277 175 A HN 0.748 nan 8.150 nan 0.000 0.419 176 N N 0.156 118.880 118.700 0.040 0.000 2.492 176 N HA 0.135 4.875 4.740 0.000 0.000 0.260 176 N C 1.281 176.740 175.510 -0.085 0.000 1.215 176 N CA 0.727 53.758 53.050 -0.032 0.000 0.923 176 N CB 1.381 39.844 38.487 -0.039 0.000 1.092 176 N HN 0.816 nan 8.380 nan 0.000 0.448 177 G N 2.775 111.537 108.800 -0.062 0.000 2.442 177 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 177 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 177 G C 1.388 176.279 174.900 -0.016 0.000 1.141 177 G CA 1.069 46.158 45.100 -0.017 0.000 0.763 177 G HN 0.742 nan 8.290 nan 0.000 0.554 178 A N 1.239 124.010 122.820 -0.081 0.000 1.873 178 A HA -0.038 4.282 4.320 0.000 0.000 0.215 178 A C 2.107 179.519 177.584 -0.286 0.000 1.186 178 A CA 2.005 53.965 52.037 -0.128 0.000 0.616 178 A CB -0.423 18.512 19.000 -0.107 0.000 0.823 178 A HN 0.279 nan 8.150 nan 0.000 0.442 179 D N -0.795 119.343 120.400 -0.436 0.000 2.117 179 D HA -0.168 4.472 4.640 0.000 0.000 0.197 179 D C 1.806 177.322 176.300 -1.307 0.000 0.987 179 D CA 1.733 55.131 54.000 -1.003 0.000 0.829 179 D CB -0.383 39.793 40.800 -1.039 0.000 0.961 179 D HN 0.388 nan 8.370 nan 0.000 0.460 180 M N 1.127 120.381 119.600 -0.577 0.000 2.086 180 M HA -0.142 4.338 4.480 0.000 0.000 0.261 180 M C 1.800 178.114 176.300 0.024 0.000 1.067 180 M CA 1.615 56.868 55.300 -0.078 0.000 1.116 180 M CB -0.084 32.575 32.600 0.099 0.000 1.348 180 M HN -0.205 nan 8.290 nan 0.000 0.407 181 K N -0.864 119.534 120.400 -0.005 0.000 2.032 181 K HA -0.226 4.094 4.320 0.000 0.000 0.209 181 K C 2.263 178.823 176.600 -0.067 0.000 1.048 181 K CA 1.922 58.200 56.287 -0.015 0.000 0.927 181 K CB -0.397 32.072 32.500 -0.051 0.000 0.712 181 K HN 0.357 nan 8.250 nan 0.000 0.441 182 R N 0.126 120.511 120.500 -0.192 0.000 2.083 182 R HA -0.168 4.172 4.340 0.000 0.000 0.237 182 R C 1.978 178.261 176.300 -0.027 0.000 1.137 182 R CA 1.793 57.788 56.100 -0.175 0.000 0.951 182 R CB -0.105 30.008 30.300 -0.311 0.000 0.851 182 R HN 0.322 nan 8.270 nan 0.000 0.434 183 W N 0.645 121.982 121.300 0.063 0.000 2.418 183 W HA -0.050 4.610 4.660 -0.000 0.000 0.292 183 W C 2.000 178.569 176.519 0.083 0.000 1.213 183 W CA 0.330 57.718 57.345 0.071 0.000 1.283 183 W CB -0.870 28.638 29.460 0.079 0.000 1.119 183 W HN 0.168 nan 8.180 nan 0.000 0.542 184 L N 0.553 121.952 121.223 0.293 0.000 2.042 184 L HA -0.197 4.143 4.340 0.000 0.000 0.210 184 L C 2.688 179.643 176.870 0.142 0.000 1.076 184 L CA 1.594 56.559 54.840 0.208 0.000 0.749 184 L CB -1.146 41.004 42.059 0.152 0.000 0.893 184 L HN -0.128 nan 8.230 nan 0.000 0.432 185 A N -0.036 122.841 122.820 0.094 0.000 1.972 185 A HA -0.196 4.124 4.320 0.000 0.000 0.219 185 A C 2.130 179.778 177.584 0.107 0.000 1.169 185 A CA 1.490 53.565 52.037 0.063 0.000 0.635 185 A CB -0.297 18.716 19.000 0.023 0.000 0.810 185 A HN 0.387 nan 8.150 nan 0.000 0.446 186 K N -0.393 120.094 120.400 0.144 0.000 2.444 186 K HA 0.248 4.568 4.320 0.000 0.000 0.193 186 K C -0.278 176.413 176.600 0.152 0.000 1.024 186 K CA -0.214 56.159 56.287 0.142 0.000 1.077 186 K CB -0.103 32.491 32.500 0.157 0.000 0.833 186 K HN 0.409 nan 8.250 nan 0.000 0.517 187 L N 2.137 123.482 121.223 0.202 0.000 2.499 187 L HA -0.000 4.340 4.340 0.000 0.000 0.273 187 L C 0.345 177.307 176.870 0.155 0.000 1.195 187 L CA 0.441 55.415 54.840 0.223 0.000 0.882 187 L CB 0.388 42.662 42.059 0.359 0.000 1.133 187 L HN 0.040 nan 8.230 nan 0.000 0.483 188 T N 1.313 115.841 114.554 -0.043 0.000 2.945 188 T HA 0.252 4.602 4.350 0.000 0.000 0.286 188 T C 0.544 174.921 174.700 -0.538 0.000 1.025 188 T CA -0.611 61.351 62.100 -0.229 0.000 1.039 188 T CB 1.365 70.146 68.868 -0.145 0.000 1.068 188 T HN 0.695 nan 8.240 nan 0.000 0.497 189 N N 0.581 118.885 118.700 -0.661 0.000 2.275 189 N HA 0.027 4.767 4.740 0.000 0.000 0.236 189 N C -0.463 174.801 175.510 -0.410 0.000 1.154 189 N CA -0.703 51.919 53.050 -0.712 0.000 0.866 189 N CB -0.446 37.504 38.487 -0.894 0.000 1.093 189 N HN 0.736 nan 8.380 nan 0.000 0.515 190 N N 0.182 118.696 118.700 -0.310 0.000 2.511 190 N HA 0.369 5.109 4.740 0.000 0.000 0.249 190 N C -1.247 174.138 175.510 -0.208 0.000 0.971 190 N CA -0.733 52.189 53.050 -0.213 0.000 0.938 190 N CB 0.535 38.940 38.487 -0.136 0.000 1.131 190 N HN 0.198 nan 8.380 nan 0.000 0.505 191 N N 1.154 119.725 118.700 -0.214 0.000 3.277 191 N HA 0.305 5.045 4.740 0.000 0.000 0.278 191 N C 0.330 175.805 175.510 -0.058 0.000 1.544 191 N CA -0.678 52.281 53.050 -0.153 0.000 0.869 191 N CB 0.278 38.578 38.487 -0.312 0.000 1.584 191 N HN 0.270 nan 8.380 nan 0.000 0.564 192 A N -0.960 121.886 122.820 0.044 0.000 2.093 192 A HA -0.219 4.101 4.320 0.000 0.000 0.222 192 A C 0.977 178.602 177.584 0.068 0.000 1.162 192 A CA 1.662 53.740 52.037 0.069 0.000 0.655 192 A CB -0.678 18.388 19.000 0.110 0.000 0.805 192 A HN 0.613 nan 8.150 nan 0.000 0.461 193 Q N -2.164 117.684 119.800 0.079 0.000 2.127 193 Q HA 0.306 4.646 4.340 0.000 0.000 0.222 193 Q C 0.685 176.682 176.000 -0.005 0.000 0.794 193 Q CA 0.129 55.973 55.803 0.069 0.000 1.010 193 Q CB 0.595 29.434 28.738 0.169 0.000 1.170 193 Q HN 0.815 nan 8.270 nan 0.000 0.479 194 G N 2.289 111.033 108.800 -0.092 0.000 2.393 194 G HA2 -0.284 3.676 3.960 0.000 0.000 0.299 194 G HA3 -0.284 3.676 3.960 0.000 0.000 0.299 194 G C -0.360 174.466 174.900 -0.124 0.000 0.990 194 G CA 0.846 45.867 45.100 -0.131 0.000 1.118 194 G HN 0.352 nan 8.290 nan 0.000 0.513 195 E N -1.535 118.552 120.200 -0.189 0.000 2.416 195 E HA 0.455 4.805 4.350 0.000 0.000 0.273 195 E C -1.112 175.410 176.600 -0.130 0.000 0.935 195 E CA -1.138 55.239 56.400 -0.037 0.000 0.784 195 E CB 1.272 31.054 29.700 0.137 0.000 1.301 195 E HN 0.153 nan 8.360 nan 0.000 0.454 196 Y N 0.942 121.261 120.300 0.033 0.000 2.486 196 Y HA 0.140 4.690 4.550 0.000 0.000 0.348 196 Y C -0.312 175.719 175.900 0.218 0.000 1.000 196 Y CA -0.094 58.050 58.100 0.075 0.000 1.253 196 Y CB 0.076 38.626 38.460 0.151 0.000 1.140 196 Y HN 0.286 nan 8.280 nan 0.000 0.526 197 Y N 4.417 124.819 120.300 0.170 0.000 2.404 197 Y HA 0.049 4.599 4.550 -0.000 0.000 0.344 197 Y C 1.299 177.288 175.900 0.149 0.000 0.995 197 Y CA -0.864 57.316 58.100 0.133 0.000 1.201 197 Y CB 0.842 39.350 38.460 0.079 0.000 1.151 197 Y HN 0.633 nan 8.280 nan 0.000 0.517 198 I N 2.913 123.662 120.570 0.298 0.000 2.454 198 I HA -0.247 3.923 4.170 0.000 0.000 0.254 198 I C 2.375 178.598 176.117 0.178 0.000 1.156 198 I CA 1.897 63.338 61.300 0.235 0.000 1.433 198 I CB -0.334 37.797 38.000 0.217 0.000 1.082 198 I HN 0.754 nan 8.210 nan 0.000 0.432 199 T N -2.730 111.916 114.554 0.153 0.000 2.849 199 T HA -0.172 4.178 4.350 0.000 0.000 0.270 199 T C 1.607 176.355 174.700 0.079 0.000 1.066 199 T CA 1.437 63.586 62.100 0.081 0.000 1.130 199 T CB -0.663 68.213 68.868 0.013 0.000 0.864 199 T HN 0.285 nan 8.240 nan 0.000 0.481 200 D N 1.812 122.303 120.400 0.152 0.000 2.263 200 D HA -0.014 4.626 4.640 0.000 0.000 0.208 200 D C 1.992 178.304 176.300 0.020 0.000 0.971 200 D CA 0.809 54.875 54.000 0.109 0.000 0.867 200 D CB -0.473 40.414 40.800 0.144 0.000 0.929 200 D HN 0.751 nan 8.370 nan 0.000 0.492 201 I N -2.240 118.336 120.570 0.010 0.000 2.700 201 I HA -0.187 3.983 4.170 0.000 0.000 0.261 201 I C 1.551 177.438 176.117 -0.384 0.000 1.219 201 I CA 0.687 61.899 61.300 -0.147 0.000 1.463 201 I CB -0.203 37.792 38.000 -0.008 0.000 1.092 201 I HN -0.161 nan 8.210 nan 0.000 0.452 202 I N 2.572 123.015 120.570 -0.211 0.000 2.163 202 I HA -0.181 3.989 4.170 0.000 0.000 0.240 202 I C 3.062 179.079 176.117 -0.168 0.000 1.081 202 I CA 1.683 62.856 61.300 -0.212 0.000 1.353 202 I CB -1.777 36.153 38.000 -0.117 0.000 1.054 202 I HN 0.343 nan 8.210 nan 0.000 0.407 203 A N 0.902 123.667 122.820 -0.092 0.000 1.933 203 A HA -0.131 4.189 4.320 0.000 0.000 0.218 203 A C 2.410 179.979 177.584 -0.025 0.000 1.175 203 A CA 1.186 53.215 52.037 -0.014 0.000 0.628 203 A CB -0.806 18.199 19.000 0.008 0.000 0.814 203 A HN 0.410 nan 8.150 nan 0.000 0.444 204 L N -1.043 120.101 121.223 -0.132 0.000 2.093 204 L HA -0.180 4.160 4.340 0.000 0.000 0.208 204 L C 3.036 179.743 176.870 -0.272 0.000 1.085 204 L CA 1.054 55.799 54.840 -0.158 0.000 0.755 204 L CB -0.514 41.444 42.059 -0.168 0.000 0.904 204 L HN 0.456 nan 8.230 nan 0.000 0.435 205 A N -0.995 121.496 122.820 -0.549 0.000 1.929 205 A HA -0.237 4.083 4.320 0.000 0.000 0.216 205 A C 2.151 179.693 177.584 -0.069 0.000 1.176 205 A CA 0.967 52.736 52.037 -0.448 0.000 0.628 205 A CB -0.679 17.865 19.000 -0.760 0.000 0.816 205 A HN 0.419 nan 8.150 nan 0.000 0.444 206 Y N 0.556 120.761 120.300 -0.159 0.000 2.145 206 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 206 Y C 2.490 178.371 175.900 -0.032 0.000 1.145 206 Y CA 2.185 60.240 58.100 -0.075 0.000 1.148 206 Y CB -0.473 37.943 38.460 -0.073 0.000 0.981 206 Y HN 0.413 nan 8.280 nan 0.000 0.507 207 Q N 0.038 119.814 119.800 -0.041 0.000 2.096 207 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 207 Q C 1.783 177.735 176.000 -0.079 0.000 0.982 207 Q CA 1.862 57.614 55.803 -0.085 0.000 0.850 207 Q CB -0.189 28.555 28.738 0.009 0.000 0.901 207 Q HN 0.625 nan 8.270 nan 0.000 0.422 208 E N -0.931 119.269 120.200 0.001 0.000 2.515 208 E HA -0.060 4.290 4.350 0.000 0.000 0.201 208 E C 0.853 177.452 176.600 -0.001 0.000 1.071 208 E CA 0.337 56.768 56.400 0.052 0.000 0.880 208 E CB 0.041 29.855 29.700 0.190 0.000 0.828 208 E HN 0.564 nan 8.360 nan 0.000 0.540 209 G N 1.874 110.614 108.800 -0.100 0.000 2.176 209 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 209 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 209 G C 0.253 175.122 174.900 -0.052 0.000 0.979 209 G CA 0.072 45.095 45.100 -0.128 0.000 0.641 209 G HN 0.193 nan 8.290 nan 0.000 0.530 210 R N 0.544 121.054 120.500 0.017 0.000 2.560 210 R HA 0.517 4.857 4.340 0.000 0.000 0.270 210 R C 0.269 176.616 176.300 0.080 0.000 1.074 210 R CA -0.251 55.896 56.100 0.078 0.000 1.140 210 R CB 0.827 31.233 30.300 0.176 0.000 1.073 210 R HN 0.449 nan 8.270 nan 0.000 0.527 211 E N 1.886 122.137 120.200 0.086 0.000 2.175 211 E HA 0.216 4.566 4.350 0.000 0.000 0.278 211 E C -1.093 175.543 176.600 0.060 0.000 0.969 211 E CA -0.731 55.722 56.400 0.089 0.000 0.796 211 E CB 0.887 30.627 29.700 0.067 0.000 1.104 211 E HN 0.283 nan 8.360 nan 0.000 0.395 212 I N 4.565 125.163 120.570 0.046 0.000 2.339 212 I HA 0.181 4.351 4.170 0.000 0.000 0.290 212 I C -0.740 175.367 176.117 -0.017 0.000 0.994 212 I CA -0.636 60.661 61.300 -0.004 0.000 1.191 212 I CB 1.721 39.696 38.000 -0.043 0.000 1.343 212 I HN 0.292 nan 8.210 nan 0.000 0.458 213 V N 6.062 125.961 119.914 -0.025 0.000 2.347 213 V HA 0.711 4.830 4.120 0.000 0.000 0.280 213 V C 0.395 176.442 176.094 -0.079 0.000 1.021 213 V CA -0.759 61.515 62.300 -0.043 0.000 0.847 213 V CB 1.317 33.121 31.823 -0.031 0.000 0.990 213 V HN 0.819 nan 8.190 nan 0.000 0.444 214 A N 5.208 127.961 122.820 -0.112 0.000 2.331 214 A HA 0.778 5.098 4.320 0.000 0.000 0.283 214 A C -0.381 177.016 177.584 -0.310 0.000 1.142 214 A CA -0.296 51.631 52.037 -0.183 0.000 0.812 214 A CB 1.012 19.911 19.000 -0.168 0.000 1.074 214 A HN 0.636 nan 8.150 nan 0.000 0.497 215 V N 3.085 122.796 119.914 -0.339 0.000 2.960 215 V HA 0.471 4.590 4.120 0.000 0.000 0.315 215 V C -0.574 175.233 176.094 -0.479 0.000 1.087 215 V CA -0.735 61.346 62.300 -0.366 0.000 0.982 215 V CB 2.064 33.789 31.823 -0.164 0.000 1.039 215 V HN 0.981 nan 8.190 nan 0.000 0.437 216 H N 2.581 121.632 119.070 -0.031 0.000 2.569 216 H HA 0.492 5.048 4.556 -0.000 0.000 0.357 216 H C -2.501 172.806 175.328 -0.035 0.000 1.153 216 H CA -1.938 54.089 56.048 -0.036 0.000 1.193 216 H CB 2.079 31.821 29.762 -0.032 0.000 1.602 216 H HN 0.428 nan 8.280 nan 0.000 0.523 217 P HA 0.061 nan 4.420 nan 0.000 0.277 217 P C 0.574 177.893 177.300 0.031 0.000 1.240 217 P CA -0.411 62.707 63.100 0.029 0.000 0.798 217 P CB 1.722 33.423 31.700 0.002 0.000 0.979 218 Q N 1.069 120.880 119.800 0.017 0.000 2.084 218 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 218 Q C 0.526 176.529 176.000 0.005 0.000 0.978 218 Q CA 1.669 57.480 55.803 0.013 0.000 0.844 218 Q CB 0.007 28.752 28.738 0.010 0.000 0.898 218 Q HN 0.557 nan 8.270 nan 0.000 0.426 219 R N -0.463 120.038 120.500 0.002 0.000 2.686 219 R HA 0.312 4.652 4.340 0.000 0.000 0.283 219 R C 0.882 177.176 176.300 -0.011 0.000 0.978 219 R CA -0.367 55.731 56.100 -0.004 0.000 0.897 219 R CB 1.380 31.681 30.300 0.002 0.000 1.192 219 R HN -0.016 nan 8.270 nan 0.000 0.457 220 L N 1.363 122.575 121.223 -0.020 0.000 2.131 220 L HA -0.191 4.149 4.340 0.000 0.000 0.210 220 L C 1.930 178.783 176.870 -0.029 0.000 1.092 220 L CA 2.055 56.876 54.840 -0.033 0.000 0.759 220 L CB -0.091 41.944 42.059 -0.039 0.000 0.903 220 L HN 0.887 nan 8.230 nan 0.000 0.435 221 S N -1.275 114.417 115.700 -0.013 0.000 2.442 221 S HA -0.280 4.190 4.470 0.000 0.000 0.236 221 S C 1.732 176.329 174.600 -0.006 0.000 1.007 221 S CA 1.313 59.511 58.200 -0.005 0.000 0.965 221 S CB -0.375 62.832 63.200 0.011 0.000 0.773 221 S HN 0.627 nan 8.310 nan 0.000 0.504 222 E N 1.150 121.346 120.200 -0.006 0.000 2.333 222 E HA -0.099 4.251 4.350 0.000 0.000 0.198 222 E C 1.291 177.876 176.600 -0.024 0.000 1.007 222 E CA 1.340 57.737 56.400 -0.006 0.000 0.845 222 E CB -0.005 29.694 29.700 -0.001 0.000 0.766 222 E HN 0.679 nan 8.360 nan 0.000 0.507 223 V N -1.684 118.208 119.914 -0.037 0.000 3.159 223 V HA 0.297 4.417 4.120 0.000 0.000 0.333 223 V C -0.011 176.057 176.094 -0.043 0.000 1.424 223 V CA -0.595 61.672 62.300 -0.056 0.000 1.125 223 V CB 0.523 32.296 31.823 -0.084 0.000 1.075 223 V HN -0.048 nan 8.190 nan 0.000 0.482 224 E N 2.527 122.713 120.200 -0.023 0.000 2.290 224 E HA 0.467 4.817 4.350 0.000 0.000 0.277 224 E C 0.478 177.095 176.600 0.029 0.000 1.035 224 E CA 0.606 57.003 56.400 -0.004 0.000 0.873 224 E CB 1.796 31.494 29.700 -0.003 0.000 1.029 224 E HN 0.635 nan 8.360 nan 0.000 0.419 225 G N 1.600 110.439 108.800 0.065 0.000 2.412 225 G HA2 0.427 4.387 3.960 0.000 0.000 0.318 225 G HA3 0.427 4.387 3.960 0.000 0.000 0.318 225 G C -0.551 174.378 174.900 0.049 0.000 1.146 225 G CA -0.460 44.694 45.100 0.089 0.000 0.882 225 G HN 0.304 nan 8.290 nan 0.000 0.501 226 V N 2.028 121.958 119.914 0.026 0.000 2.435 226 V HA 0.320 4.440 4.120 0.000 0.000 0.290 226 V C -0.018 176.059 176.094 -0.028 0.000 1.030 226 V CA -0.750 61.547 62.300 -0.005 0.000 0.881 226 V CB 1.704 33.516 31.823 -0.019 0.000 0.983 226 V HN 0.792 nan 8.190 nan 0.000 0.445 227 N N 2.829 121.505 118.700 -0.041 0.000 2.168 227 N HA 0.116 4.856 4.740 0.000 0.000 0.216 227 N C -0.101 175.344 175.510 -0.109 0.000 1.259 227 N CA 0.060 53.065 53.050 -0.073 0.000 0.902 227 N CB 0.824 39.277 38.487 -0.056 0.000 1.079 227 N HN 0.896 nan 8.380 nan 0.000 0.507 228 N N -1.340 117.310 118.700 -0.082 0.000 2.732 228 N HA 0.307 5.047 4.740 0.000 0.000 0.259 228 N C 0.189 175.674 175.510 -0.042 0.000 1.402 228 N CA -0.640 52.360 53.050 -0.083 0.000 0.829 228 N CB 1.278 39.735 38.487 -0.051 0.000 1.495 228 N HN -0.335 nan 8.380 nan 0.000 0.511 229 R N -0.706 119.788 120.500 -0.010 0.000 2.115 229 R HA 0.003 4.343 4.340 0.000 0.000 0.230 229 R C 1.529 177.848 176.300 0.031 0.000 1.111 229 R CA 0.959 57.075 56.100 0.028 0.000 0.976 229 R CB -0.563 29.778 30.300 0.069 0.000 0.870 229 R HN 0.525 nan 8.270 nan 0.000 0.445 230 L N 1.459 122.700 121.223 0.030 0.000 2.042 230 L HA -0.217 4.123 4.340 0.000 0.000 0.210 230 L C 1.786 178.669 176.870 0.022 0.000 1.076 230 L CA 1.845 56.703 54.840 0.030 0.000 0.749 230 L CB -0.371 41.706 42.059 0.031 0.000 0.893 230 L HN 0.144 nan 8.230 nan 0.000 0.432 231 Q N -1.138 118.670 119.800 0.014 0.000 2.230 231 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 231 Q C 2.119 178.125 176.000 0.009 0.000 0.963 231 Q CA 1.286 57.096 55.803 0.012 0.000 0.866 231 Q CB -0.291 28.452 28.738 0.009 0.000 0.931 231 Q HN 0.488 nan 8.270 nan 0.000 0.452 232 L N 0.829 122.056 121.223 0.007 0.000 2.027 232 L HA -0.147 4.193 4.340 0.000 0.000 0.206 232 L C 2.343 179.223 176.870 0.017 0.000 1.074 232 L CA 2.231 57.075 54.840 0.007 0.000 0.745 232 L CB -0.823 41.245 42.059 0.016 0.000 0.898 232 L HN 0.216 nan 8.230 nan 0.000 0.433 233 S N -0.472 115.244 115.700 0.027 0.000 2.400 233 S HA -0.214 4.256 4.470 0.000 0.000 0.232 233 S C 2.086 176.705 174.600 0.032 0.000 1.025 233 S CA 0.984 59.204 58.200 0.033 0.000 0.993 233 S CB -0.637 62.584 63.200 0.035 0.000 0.808 233 S HN 0.564 nan 8.310 nan 0.000 0.478 234 R N 0.811 121.327 120.500 0.027 0.000 2.092 234 R HA 0.123 4.463 4.340 0.000 0.000 0.231 234 R C 2.383 178.702 176.300 0.031 0.000 1.119 234 R CA 1.398 57.515 56.100 0.028 0.000 0.970 234 R CB -0.700 29.613 30.300 0.023 0.000 0.864 234 R HN 0.451 nan 8.270 nan 0.000 0.440 235 L N 0.428 121.665 121.223 0.023 0.000 2.109 235 L HA -0.114 4.226 4.340 0.000 0.000 0.207 235 L C 2.536 179.439 176.870 0.055 0.000 1.086 235 L CA 0.971 55.825 54.840 0.024 0.000 0.760 235 L CB -0.379 41.671 42.059 -0.015 0.000 0.910 235 L HN 0.120 nan 8.230 nan 0.000 0.437 236 E N 0.701 120.928 120.200 0.045 0.000 2.070 236 E HA -0.262 4.088 4.350 0.000 0.000 0.197 236 E C 2.231 178.906 176.600 0.125 0.000 1.004 236 E CA 1.513 57.963 56.400 0.083 0.000 0.805 236 E CB 0.055 29.789 29.700 0.057 0.000 0.744 236 E HN 0.057 nan 8.360 nan 0.000 0.451 237 R N -0.108 120.440 120.500 0.081 0.000 2.073 237 R HA -0.043 4.297 4.340 0.000 0.000 0.234 237 R C 2.463 178.807 176.300 0.074 0.000 1.134 237 R CA 1.210 57.352 56.100 0.071 0.000 0.952 237 R CB -1.170 29.159 30.300 0.049 0.000 0.850 237 R HN 0.192 nan 8.270 nan 0.000 0.433 238 V N 0.131 120.090 119.914 0.074 0.000 2.332 238 V HA -0.280 3.840 4.120 0.000 0.000 0.248 238 V C 1.940 178.088 176.094 0.090 0.000 1.055 238 V CA 1.903 64.243 62.300 0.066 0.000 1.038 238 V CB -0.617 31.241 31.823 0.058 0.000 0.651 238 V HN 0.273 nan 8.190 nan 0.000 0.450 239 Y N 0.782 121.082 120.300 -0.001 0.000 2.114 239 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 239 Y C 2.750 178.673 175.900 0.039 0.000 1.143 239 Y CA 1.918 60.020 58.100 0.005 0.000 1.135 239 Y CB -0.352 38.096 38.460 -0.021 0.000 0.980 239 Y HN 0.197 nan 8.280 nan 0.000 0.499 240 Q N -0.233 119.602 119.800 0.059 0.000 2.061 240 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 240 Q C 2.663 178.660 176.000 -0.004 0.000 0.984 240 Q CA 1.817 57.626 55.803 0.009 0.000 0.846 240 Q CB -1.141 27.648 28.738 0.086 0.000 0.902 240 Q HN 0.515 nan 8.270 nan 0.000 0.421 241 S N 0.469 116.175 115.700 0.011 0.000 2.368 241 S HA -0.182 4.288 4.470 0.000 0.000 0.225 241 S C 1.738 176.315 174.600 -0.039 0.000 1.030 241 S CA 1.420 59.623 58.200 0.005 0.000 0.999 241 S CB -0.000 63.208 63.200 0.013 0.000 0.844 241 S HN 0.385 nan 8.310 nan 0.000 0.459 242 E N 0.354 120.509 120.200 -0.074 0.000 2.077 242 E HA -0.152 4.198 4.350 0.000 0.000 0.193 242 E C 2.497 179.020 176.600 -0.128 0.000 0.989 242 E CA 1.295 57.640 56.400 -0.091 0.000 0.800 242 E CB -0.162 29.486 29.700 -0.086 0.000 0.746 242 E HN 0.657 nan 8.360 nan 0.000 0.452 243 Q N -0.135 119.540 119.800 -0.209 0.000 2.167 243 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 243 Q C 2.174 178.121 176.000 -0.089 0.000 0.970 243 Q CA 1.002 56.704 55.803 -0.168 0.000 0.855 243 Q CB -0.019 28.574 28.738 -0.242 0.000 0.911 243 Q HN 0.218 nan 8.270 nan 0.000 0.438 244 A N 1.351 124.137 122.820 -0.056 0.000 1.898 244 A HA -0.208 4.112 4.320 0.000 0.000 0.216 244 A C 1.811 179.302 177.584 -0.154 0.000 1.181 244 A CA 1.292 53.249 52.037 -0.134 0.000 0.620 244 A CB -0.319 18.658 19.000 -0.039 0.000 0.819 244 A HN 0.305 nan 8.150 nan 0.000 0.442 245 E N -0.059 120.083 120.200 -0.096 0.000 2.077 245 E HA -0.196 4.154 4.350 0.000 0.000 0.193 245 E C 2.038 178.588 176.600 -0.084 0.000 0.989 245 E CA 1.242 57.592 56.400 -0.083 0.000 0.800 245 E CB -0.194 29.473 29.700 -0.056 0.000 0.746 245 E HN 0.569 nan 8.360 nan 0.000 0.452 246 K N 0.732 121.086 120.400 -0.078 0.000 2.032 246 K HA -0.139 4.181 4.320 0.000 0.000 0.209 246 K C 2.283 178.839 176.600 -0.073 0.000 1.048 246 K CA 1.030 57.282 56.287 -0.057 0.000 0.927 246 K CB -0.170 32.304 32.500 -0.042 0.000 0.712 246 K HN 0.101 nan 8.250 nan 0.000 0.441 247 L N 0.780 121.929 121.223 -0.123 0.000 2.046 247 L HA -0.220 4.120 4.340 0.000 0.000 0.208 247 L C 2.373 179.119 176.870 -0.206 0.000 1.077 247 L CA 1.067 55.790 54.840 -0.195 0.000 0.747 247 L CB -0.393 41.474 42.059 -0.319 0.000 0.896 247 L HN 0.204 nan 8.230 nan 0.000 0.432 248 L N -0.652 120.460 121.223 -0.185 0.000 2.017 248 L HA -0.243 4.097 4.340 0.000 0.000 0.208 248 L C 2.480 179.290 176.870 -0.100 0.000 1.073 248 L CA 1.240 55.990 54.840 -0.150 0.000 0.745 248 L CB -0.368 41.615 42.059 -0.127 0.000 0.894 248 L HN 0.233 nan 8.230 nan 0.000 0.432 249 L N -0.595 120.582 121.223 -0.076 0.000 2.131 249 L HA -0.159 4.181 4.340 0.000 0.000 0.210 249 L C 2.440 179.292 176.870 -0.029 0.000 1.092 249 L CA 0.901 55.714 54.840 -0.046 0.000 0.759 249 L CB -0.527 41.511 42.059 -0.035 0.000 0.903 249 L HN 0.245 nan 8.230 nan 0.000 0.435 250 A N -0.731 122.072 122.820 -0.028 0.000 2.238 250 A HA 0.305 4.625 4.320 0.000 0.000 0.208 250 A C 1.612 179.212 177.584 0.026 0.000 1.177 250 A CA 0.766 52.816 52.037 0.023 0.000 0.804 250 A CB -0.322 18.728 19.000 0.084 0.000 0.823 250 A HN 0.523 nan 8.150 nan 0.000 0.482 251 G N -1.997 106.779 108.800 -0.040 0.000 2.163 251 G HA2 -0.145 3.815 3.960 0.000 0.000 0.213 251 G HA3 -0.145 3.815 3.960 0.000 0.000 0.213 251 G C -0.019 174.815 174.900 -0.110 0.000 0.991 251 G CA -0.050 45.025 45.100 -0.041 0.000 0.653 251 G HN 0.775 nan 8.290 nan 0.000 0.518 252 V N 1.351 121.129 119.914 -0.226 0.000 2.394 252 V HA 0.706 4.826 4.120 0.000 0.000 0.282 252 V C 0.541 176.505 176.094 -0.215 0.000 1.031 252 V CA -0.653 61.475 62.300 -0.286 0.000 0.881 252 V CB 1.589 33.121 31.823 -0.485 0.000 0.982 252 V HN 0.341 nan 8.190 nan 0.000 0.451 253 M N 6.636 126.142 119.600 -0.158 0.000 2.105 253 M HA 0.418 4.898 4.480 0.000 0.000 0.350 253 M C -0.863 175.345 176.300 -0.153 0.000 1.308 253 M CA -0.020 55.202 55.300 -0.130 0.000 1.108 253 M CB 0.068 32.618 32.600 -0.082 0.000 1.622 253 M HN 0.479 nan 8.290 nan 0.000 0.468 254 L N 5.973 127.092 121.223 -0.174 0.000 2.265 254 L HA 0.432 4.772 4.340 0.000 0.000 0.289 254 L C 1.208 178.024 176.870 -0.090 0.000 1.033 254 L CA -0.868 53.866 54.840 -0.177 0.000 0.814 254 L CB 1.062 42.955 42.059 -0.277 0.000 1.203 254 L HN 0.647 nan 8.230 nan 0.000 0.423 255 R N 1.117 121.586 120.500 -0.051 0.000 2.200 255 R HA -0.069 4.271 4.340 0.000 0.000 0.234 255 R C -0.137 176.154 176.300 -0.015 0.000 1.127 255 R CA 0.764 56.847 56.100 -0.028 0.000 0.989 255 R CB -0.423 29.868 30.300 -0.016 0.000 0.869 255 R HN 0.608 nan 8.270 nan 0.000 0.459 256 D N -1.359 119.038 120.400 -0.005 0.000 2.333 256 D HA 0.085 4.725 4.640 0.000 0.000 0.225 256 D C -2.185 174.132 176.300 0.029 0.000 1.345 256 D CA -1.393 52.614 54.000 0.010 0.000 0.971 256 D CB 1.596 42.412 40.800 0.027 0.000 1.451 256 D HN -0.144 nan 8.370 nan 0.000 0.561 257 P HA -0.023 nan 4.420 nan 0.000 0.228 257 P C 0.916 178.259 177.300 0.072 0.000 1.151 257 P CA 0.383 63.490 63.100 0.010 0.000 0.770 257 P CB 0.389 32.066 31.700 -0.038 0.000 0.786 258 A N 0.110 122.964 122.820 0.057 0.000 2.123 258 A HA 0.050 4.370 4.320 0.000 0.000 0.214 258 A C 1.704 179.332 177.584 0.075 0.000 1.152 258 A CA 0.322 52.394 52.037 0.058 0.000 0.728 258 A CB -0.409 18.613 19.000 0.036 0.000 0.814 258 A HN 0.094 nan 8.150 nan 0.000 0.464 259 R N -1.053 119.503 120.500 0.094 0.000 3.026 259 R HA 0.400 4.740 4.340 0.000 0.000 0.317 259 R C -1.539 174.851 176.300 0.150 0.000 1.278 259 R CA -0.127 56.028 56.100 0.091 0.000 1.407 259 R CB 0.184 30.525 30.300 0.068 0.000 1.368 259 R HN 0.353 nan 8.270 nan 0.000 0.612 260 F N 0.372 120.321 119.950 -0.002 0.000 2.574 260 F HA 0.395 4.922 4.527 0.000 0.000 0.313 260 F C -1.446 174.356 175.800 0.004 0.000 1.130 260 F CA -0.821 57.175 58.000 -0.006 0.000 0.936 260 F CB 1.856 40.842 39.000 -0.023 0.000 1.219 260 F HN 0.004 nan 8.300 nan 0.000 0.445 261 D N 6.527 126.367 120.400 -0.934 0.000 2.620 261 D HA 0.272 4.912 4.640 0.000 0.000 0.252 261 D C -1.624 174.221 176.300 -0.759 0.000 1.207 261 D CA -0.339 53.304 54.000 -0.594 0.000 0.884 261 D CB 2.701 43.346 40.800 -0.259 0.000 1.262 261 D HN 0.457 nan 8.370 nan 0.000 0.552 262 L N 2.856 123.840 121.223 -0.398 0.000 2.265 262 L HA 0.381 4.721 4.340 0.000 0.000 0.289 262 L C -0.374 176.516 176.870 0.033 0.000 1.033 262 L CA -0.253 54.511 54.840 -0.127 0.000 0.814 262 L CB 0.643 42.794 42.059 0.153 0.000 1.203 262 L HN 0.262 nan 8.230 nan 0.000 0.423 263 R N 4.711 125.221 120.500 0.017 0.000 2.748 263 R HA 0.679 5.019 4.340 0.000 0.000 0.283 263 R C 0.002 176.336 176.300 0.057 0.000 1.507 263 R CA 0.012 56.150 56.100 0.062 0.000 1.666 263 R CB 0.889 31.201 30.300 0.020 0.000 1.237 263 R HN 0.975 nan 8.270 nan 0.000 0.633 264 G N -0.207 108.647 108.800 0.090 0.000 2.480 264 G HA2 -0.066 3.894 3.960 0.000 0.000 0.109 264 G HA3 -0.066 3.894 3.960 0.000 0.000 0.109 264 G C -1.176 173.775 174.900 0.086 0.000 1.172 264 G CA -0.633 44.507 45.100 0.066 0.000 1.091 264 G HN 0.097 nan 8.290 nan 0.000 0.464 265 T N 1.046 115.640 114.554 0.066 0.000 2.881 265 T HA 0.576 4.926 4.350 0.000 0.000 0.291 265 T C -1.209 173.535 174.700 0.073 0.000 0.990 265 T CA -0.218 61.925 62.100 0.071 0.000 0.976 265 T CB 1.757 70.653 68.868 0.048 0.000 0.970 265 T HN 0.908 nan 8.240 nan 0.000 0.438 266 L N 3.737 125.020 121.223 0.100 0.000 2.287 266 L HA 0.682 5.022 4.340 0.000 0.000 0.287 266 L C -0.400 176.535 176.870 0.108 0.000 1.022 266 L CA 0.117 55.028 54.840 0.118 0.000 0.814 266 L CB 1.290 43.454 42.059 0.174 0.000 1.217 266 L HN 0.591 nan 8.230 nan 0.000 0.420 267 T N 5.154 119.747 114.554 0.065 0.000 2.779 267 T HA 0.575 4.925 4.350 0.000 0.000 0.280 267 T C -0.751 173.960 174.700 0.018 0.000 0.987 267 T CA -0.337 61.758 62.100 -0.008 0.000 0.966 267 T CB 0.486 69.332 68.868 -0.036 0.000 0.933 267 T HN 0.736 nan 8.240 nan 0.000 0.442 268 H N 0.417 119.467 119.070 -0.033 0.000 2.928 268 H HA 0.752 5.308 4.556 -0.000 0.000 0.371 268 H C 0.028 175.308 175.328 -0.079 0.000 1.186 268 H CA -1.133 54.884 56.048 -0.052 0.000 1.134 268 H CB 1.342 31.085 29.762 -0.031 0.000 1.824 268 H HN 0.701 nan 8.280 nan 0.000 0.554 269 G N 0.571 109.383 108.800 0.020 0.000 2.574 269 G HA2 0.315 4.275 3.960 0.000 0.000 0.248 269 G HA3 0.315 4.275 3.960 0.000 0.000 0.248 269 G C -0.467 174.590 174.900 0.263 0.000 1.422 269 G CA -1.027 44.033 45.100 -0.066 0.000 1.051 269 G HN 0.687 nan 8.290 nan 0.000 0.560 270 R N -0.545 120.209 120.500 0.423 0.000 2.486 270 R HA 0.301 4.641 4.340 0.000 0.000 0.286 270 R C -0.546 175.853 176.300 0.166 0.000 0.999 270 R CA -0.220 56.038 56.100 0.264 0.000 0.993 270 R CB 0.444 30.863 30.300 0.198 0.000 1.084 270 R HN 0.508 nan 8.270 nan 0.000 0.487 271 D N 1.235 121.685 120.400 0.084 0.000 2.772 271 D HA -0.143 4.497 4.640 0.000 0.000 0.233 271 D C -0.644 175.672 176.300 0.027 0.000 1.143 271 D CA 0.736 54.758 54.000 0.038 0.000 0.700 271 D CB -0.894 39.927 40.800 0.034 0.000 1.076 271 D HN 0.176 nan 8.370 nan 0.000 0.430 272 V N 0.442 120.364 119.914 0.013 0.000 2.686 272 V HA 0.142 4.262 4.120 0.000 0.000 0.295 272 V C 0.881 176.948 176.094 -0.046 0.000 1.055 272 V CA 0.257 62.551 62.300 -0.009 0.000 1.050 272 V CB 1.610 33.420 31.823 -0.021 0.000 0.984 272 V HN 0.015 nan 8.190 nan 0.000 0.482 273 E N 4.228 124.407 120.200 -0.033 0.000 2.199 273 E HA 0.586 4.936 4.350 0.000 0.000 0.265 273 E C -1.215 175.362 176.600 -0.037 0.000 0.882 273 E CA -0.449 55.924 56.400 -0.044 0.000 0.759 273 E CB 2.208 31.890 29.700 -0.030 0.000 1.148 273 E HN 0.527 nan 8.360 nan 0.000 0.412 274 I N 2.542 123.082 120.570 -0.051 0.000 2.410 274 I HA 0.230 4.400 4.170 0.000 0.000 0.286 274 I C 0.016 176.130 176.117 -0.005 0.000 1.009 274 I CA -0.769 60.525 61.300 -0.011 0.000 1.111 274 I CB 1.426 39.434 38.000 0.012 0.000 1.262 274 I HN 0.453 nan 8.210 nan 0.000 0.443 275 D N 3.541 123.940 120.400 -0.000 0.000 2.414 275 D HA 0.166 4.806 4.640 0.000 0.000 0.259 275 D C 0.237 176.551 176.300 0.024 0.000 1.269 275 D CA 0.072 54.066 54.000 -0.009 0.000 1.028 275 D CB 1.164 41.940 40.800 -0.041 0.000 1.093 275 D HN 0.574 nan 8.370 nan 0.000 0.545 276 T N -0.497 114.065 114.554 0.013 0.000 2.855 276 T HA 0.050 4.400 4.350 0.000 0.000 0.314 276 T C 0.622 175.343 174.700 0.036 0.000 1.077 276 T CA -0.380 61.743 62.100 0.038 0.000 1.095 276 T CB 0.227 69.112 68.868 0.028 0.000 0.987 276 T HN 0.456 nan 8.240 nan 0.000 0.546 277 N N -0.951 117.784 118.700 0.058 0.000 2.714 277 N HA -0.143 4.597 4.740 0.000 0.000 0.250 277 N C -0.352 175.168 175.510 0.017 0.000 1.117 277 N CA 0.618 53.694 53.050 0.043 0.000 0.719 277 N CB -1.868 36.659 38.487 0.067 0.000 1.081 277 N HN 0.604 nan 8.380 nan 0.000 0.557 278 V N 1.292 121.221 119.914 0.026 0.000 2.583 278 V HA 0.344 4.464 4.120 0.000 0.000 0.287 278 V C 1.001 177.008 176.094 -0.145 0.000 1.051 278 V CA -0.182 62.115 62.300 -0.004 0.000 1.010 278 V CB 1.491 33.368 31.823 0.090 0.000 0.988 278 V HN 0.082 nan 8.190 nan 0.000 0.478 279 I N 5.447 125.938 120.570 -0.132 0.000 2.406 279 I HA 0.431 4.601 4.170 0.000 0.000 0.290 279 I C -0.827 175.194 176.117 -0.161 0.000 0.999 279 I CA -0.556 60.619 61.300 -0.208 0.000 1.124 279 I CB 1.864 39.797 38.000 -0.113 0.000 1.289 279 I HN 0.314 nan 8.210 nan 0.000 0.441 280 I N 5.865 126.306 120.570 -0.216 0.000 2.330 280 I HA 0.394 4.564 4.170 0.000 0.000 0.289 280 I C -0.036 176.052 176.117 -0.048 0.000 1.001 280 I CA -0.481 60.773 61.300 -0.078 0.000 1.193 280 I CB 1.043 39.042 38.000 -0.001 0.000 1.345 280 I HN 0.610 nan 8.210 nan 0.000 0.461 281 E N 3.425 123.614 120.200 -0.018 0.000 2.238 281 E HA 0.642 4.992 4.350 0.000 0.000 0.267 281 E C 0.399 177.003 176.600 0.007 0.000 0.887 281 E CA -0.582 55.814 56.400 -0.006 0.000 0.769 281 E CB 2.424 32.118 29.700 -0.010 0.000 1.187 281 E HN 0.795 nan 8.360 nan 0.000 0.416 282 G N 3.003 111.810 108.800 0.012 0.000 2.569 282 G HA2 -0.305 3.655 3.960 0.000 0.000 0.259 282 G HA3 -0.305 3.655 3.960 0.000 0.000 0.259 282 G C -0.549 174.362 174.900 0.020 0.000 1.263 282 G CA -0.392 44.715 45.100 0.012 0.000 0.928 282 G HN 0.620 nan 8.290 nan 0.000 0.572 283 N N -0.297 118.412 118.700 0.015 0.000 2.408 283 N HA 0.503 5.243 4.740 0.000 0.000 0.257 283 N C -0.431 175.092 175.510 0.021 0.000 1.064 283 N CA -0.235 52.827 53.050 0.019 0.000 0.952 283 N CB 1.901 40.395 38.487 0.011 0.000 1.093 283 N HN 0.538 nan 8.380 nan 0.000 0.490 284 V N 1.797 121.730 119.914 0.031 0.000 2.604 284 V HA 0.478 4.598 4.120 0.000 0.000 0.305 284 V C -0.152 175.963 176.094 0.035 0.000 1.043 284 V CA -0.589 61.731 62.300 0.033 0.000 0.888 284 V CB 2.103 33.953 31.823 0.045 0.000 0.995 284 V HN 0.599 nan 8.190 nan 0.000 0.429 285 T N 6.277 120.843 114.554 0.021 0.000 2.786 285 T HA 0.623 4.973 4.350 0.000 0.000 0.283 285 T C -0.581 174.125 174.700 0.010 0.000 0.992 285 T CA -0.289 61.817 62.100 0.010 0.000 0.954 285 T CB 0.762 69.623 68.868 -0.012 0.000 0.934 285 T HN 0.366 nan 8.240 nan 0.000 0.440 286 L N 3.278 124.513 121.223 0.020 0.000 2.316 286 L HA 0.562 4.902 4.340 0.000 0.000 0.280 286 L C 1.170 178.022 176.870 -0.030 0.000 1.006 286 L CA -0.951 53.899 54.840 0.016 0.000 0.836 286 L CB 1.243 43.333 42.059 0.052 0.000 1.221 286 L HN 0.733 nan 8.230 nan 0.000 0.418 287 G N 1.315 110.077 108.800 -0.064 0.000 2.631 287 G HA2 0.102 4.062 3.960 0.000 0.000 0.271 287 G HA3 0.102 4.062 3.960 0.000 0.000 0.271 287 G C 0.039 174.868 174.900 -0.118 0.000 1.302 287 G CA -0.524 44.480 45.100 -0.161 0.000 1.002 287 G HN 0.562 nan 8.290 nan 0.000 0.519 288 H N -0.171 118.916 119.070 0.028 0.000 3.001 288 H HA 0.025 4.581 4.556 0.000 0.000 0.334 288 H C 0.963 176.303 175.328 0.020 0.000 1.034 288 H CA 0.831 56.895 56.048 0.027 0.000 1.420 288 H CB 0.248 30.020 29.762 0.017 0.000 1.405 288 H HN 0.641 nan 8.280 nan 0.000 0.593 289 R N -0.397 120.187 120.500 0.139 0.000 3.741 289 R HA -0.155 4.185 4.340 0.000 0.000 0.292 289 R C -0.290 176.037 176.300 0.045 0.000 1.176 289 R CA 0.218 56.362 56.100 0.073 0.000 0.794 289 R CB -1.986 28.353 30.300 0.066 0.000 1.213 289 R HN 0.193 nan 8.270 nan 0.000 0.494 290 V N 1.435 121.371 119.914 0.038 0.000 2.614 290 V HA 0.097 4.217 4.120 0.000 0.000 0.291 290 V C 0.848 176.949 176.094 0.011 0.000 1.049 290 V CA 0.310 62.623 62.300 0.022 0.000 1.038 290 V CB 1.367 33.201 31.823 0.018 0.000 0.980 290 V HN 0.117 nan 8.190 nan 0.000 0.481 291 K N 5.574 125.978 120.400 0.006 0.000 2.358 291 K HA 0.535 4.855 4.320 0.000 0.000 0.260 291 K C -1.249 175.347 176.600 -0.006 0.000 0.956 291 K CA -0.693 55.592 56.287 -0.003 0.000 0.834 291 K CB 1.835 34.331 32.500 -0.006 0.000 1.102 291 K HN 0.373 nan 8.250 nan 0.000 0.431 292 I N 2.797 123.362 120.570 -0.007 0.000 2.312 292 I HA 0.175 4.345 4.170 0.000 0.000 0.290 292 I C 1.044 177.141 176.117 -0.034 0.000 1.008 292 I CA -0.382 60.912 61.300 -0.010 0.000 1.226 292 I CB 0.740 38.749 38.000 0.015 0.000 1.371 292 I HN 0.670 nan 8.210 nan 0.000 0.468 293 G N 4.025 112.790 108.800 -0.059 0.000 2.636 293 G HA2 0.154 4.114 3.960 0.000 0.000 0.246 293 G HA3 0.154 4.114 3.960 0.000 0.000 0.246 293 G C 0.236 175.036 174.900 -0.166 0.000 1.216 293 G CA -0.191 44.845 45.100 -0.106 0.000 0.854 293 G HN 0.577 nan 8.290 nan 0.000 0.572 294 T N -0.515 113.903 114.554 -0.227 0.000 2.934 294 T HA 0.372 4.722 4.350 0.000 0.000 0.306 294 T C 1.649 176.043 174.700 -0.511 0.000 1.042 294 T CA 1.802 63.737 62.100 -0.275 0.000 1.145 294 T CB -0.117 68.610 68.868 -0.235 0.000 0.982 294 T HN 2.023 nan 8.240 nan 0.000 0.544 295 G N 3.060 111.706 108.800 -0.257 0.000 2.153 295 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 295 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 295 G C 0.552 175.425 174.900 -0.046 0.000 0.994 295 G CA 0.073 45.100 45.100 -0.123 0.000 0.698 295 G HN 0.958 nan 8.290 nan 0.000 0.521 296 C N -0.456 118.796 119.300 -0.080 0.000 2.604 296 C HA 0.583 5.043 4.460 0.000 0.000 0.396 296 C C 1.044 176.036 174.990 0.004 0.000 1.282 296 C CA -0.465 58.541 59.018 -0.021 0.000 2.292 296 C CB 1.306 29.028 27.740 -0.029 0.000 2.633 296 C HN 0.401 nan 8.230 nan 0.000 0.620 297 V N 4.700 124.624 119.914 0.016 0.000 2.378 297 V HA 0.416 4.536 4.120 0.000 0.000 0.288 297 V C -0.325 175.772 176.094 0.005 0.000 1.016 297 V CA -0.204 62.099 62.300 0.005 0.000 0.840 297 V CB 1.071 32.901 31.823 0.013 0.000 0.994 297 V HN 0.584 nan 8.190 nan 0.000 0.431 298 I N 5.032 125.603 120.570 0.001 0.000 2.362 298 I HA 0.547 4.717 4.170 0.000 0.000 0.289 298 I C -0.146 175.975 176.117 0.006 0.000 0.994 298 I CA -0.578 60.727 61.300 0.009 0.000 1.158 298 I CB 1.508 39.519 38.000 0.020 0.000 1.315 298 I HN 0.584 nan 8.210 nan 0.000 0.451 299 K N 6.205 126.609 120.400 0.007 0.000 2.471 299 K HA 0.327 4.647 4.320 0.000 0.000 0.252 299 K C -0.326 176.278 176.600 0.007 0.000 0.938 299 K CA -0.471 55.819 56.287 0.005 0.000 0.796 299 K CB 1.048 33.549 32.500 0.002 0.000 1.161 299 K HN 0.518 nan 8.250 nan 0.000 0.425 300 N N 1.718 120.423 118.700 0.008 0.000 2.699 300 N HA -0.163 4.577 4.740 0.000 0.000 0.256 300 N C -1.322 174.192 175.510 0.007 0.000 0.993 300 N CA 1.126 54.180 53.050 0.007 0.000 0.759 300 N CB -0.832 37.657 38.487 0.004 0.000 0.906 300 N HN 0.468 nan 8.380 nan 0.000 0.541 301 S N -0.900 114.805 115.700 0.010 0.000 2.671 301 S HA 0.727 5.197 4.470 0.000 0.000 0.299 301 S C -0.071 174.534 174.600 0.008 0.000 1.116 301 S CA -0.702 57.503 58.200 0.008 0.000 0.912 301 S CB 3.150 66.356 63.200 0.010 0.000 1.130 301 S HN 0.003 nan 8.310 nan 0.000 0.501 302 V N 2.080 121.997 119.914 0.005 0.000 2.483 302 V HA 0.509 4.629 4.120 0.000 0.000 0.297 302 V C -1.028 175.066 176.094 0.002 0.000 1.027 302 V CA -0.411 61.890 62.300 0.001 0.000 0.855 302 V CB 1.288 33.109 31.823 -0.003 0.000 0.995 302 V HN 0.723 nan 8.190 nan 0.000 0.424 303 I N 4.147 124.718 120.570 0.001 0.000 2.355 303 I HA 0.497 4.667 4.170 0.000 0.000 0.288 303 I C 1.098 177.213 176.117 -0.004 0.000 0.999 303 I CA -0.352 60.949 61.300 0.002 0.000 1.163 303 I CB 1.699 39.704 38.000 0.008 0.000 1.316 303 I HN 0.718 nan 8.210 nan 0.000 0.454 304 G N 4.685 113.484 108.800 -0.001 0.000 2.664 304 G HA2 0.044 4.004 3.960 0.000 0.000 0.242 304 G HA3 0.044 4.004 3.960 0.000 0.000 0.242 304 G C -0.111 174.793 174.900 0.007 0.000 1.225 304 G CA -0.489 44.611 45.100 -0.000 0.000 0.849 304 G HN 0.595 nan 8.290 nan 0.000 0.581 305 D N 0.573 120.983 120.400 0.016 0.000 2.478 305 D HA 0.030 4.670 4.640 0.000 0.000 0.234 305 D C 0.608 176.936 176.300 0.046 0.000 1.154 305 D CA 0.686 54.715 54.000 0.049 0.000 0.874 305 D CB 0.555 41.422 40.800 0.111 0.000 1.198 305 D HN 0.527 nan 8.370 nan 0.000 0.455 306 D N -1.050 119.381 120.400 0.052 0.000 3.059 306 D HA -0.202 4.438 4.640 0.000 0.000 0.213 306 D C -0.003 176.311 176.300 0.023 0.000 1.144 306 D CA 0.605 54.627 54.000 0.036 0.000 0.975 306 D CB -1.582 39.239 40.800 0.034 0.000 1.125 306 D HN 0.329 nan 8.370 nan 0.000 0.412 307 c N 1.204 119.816 118.600 0.020 0.000 2.652 307 c HA 0.251 4.821 4.570 0.000 0.000 0.412 307 c C 0.949 175.045 174.090 0.011 0.000 1.294 307 c CA -0.069 56.268 56.329 0.014 0.000 2.127 307 c CB 0.338 42.855 42.510 0.011 0.000 2.691 307 c HN 0.085 nan 8.230 nan 0.000 0.615 308 E N 2.682 122.886 120.200 0.007 0.000 2.199 308 E HA 0.456 4.806 4.350 0.000 0.000 0.265 308 E C -1.019 175.581 176.600 0.000 0.000 0.882 308 E CA -0.441 55.961 56.400 0.003 0.000 0.759 308 E CB 1.223 30.924 29.700 0.001 0.000 1.148 308 E HN 0.393 nan 8.360 nan 0.000 0.412 309 I N 2.439 123.007 120.570 -0.004 0.000 2.330 309 I HA 0.207 4.377 4.170 0.000 0.000 0.289 309 I C 0.475 176.580 176.117 -0.020 0.000 1.001 309 I CA -0.565 60.731 61.300 -0.007 0.000 1.193 309 I CB 1.026 39.023 38.000 -0.005 0.000 1.345 309 I HN 0.396 nan 8.210 nan 0.000 0.461 310 S N 7.993 123.684 115.700 -0.014 0.000 2.576 310 S HA 0.171 4.641 4.470 0.000 0.000 0.272 310 S C -2.167 172.400 174.600 -0.056 0.000 1.352 310 S CA -0.532 57.654 58.200 -0.023 0.000 1.021 310 S CB 0.010 63.211 63.200 0.002 0.000 0.887 310 S HN 0.422 nan 8.310 nan 0.000 0.542 311 P HA -0.013 nan 4.420 nan 0.000 0.264 311 P C -0.515 176.664 177.300 -0.202 0.000 1.179 311 P CA 0.528 63.445 63.100 -0.304 0.000 0.763 311 P CB -0.166 31.349 31.700 -0.309 0.000 0.806 312 Y N -1.379 118.928 120.300 0.010 0.000 3.589 312 Y HA -0.242 4.308 4.550 0.000 0.000 0.218 312 Y C 0.446 176.350 175.900 0.006 0.000 1.234 312 Y CA 0.180 58.284 58.100 0.007 0.000 1.576 312 Y CB -2.705 35.758 38.460 0.006 0.000 1.487 312 Y HN 0.253 nan 8.280 nan 0.000 0.616 313 T N 0.520 115.114 114.554 0.068 0.000 2.875 313 T HA 0.592 4.942 4.350 0.000 0.000 0.284 313 T C 0.197 174.925 174.700 0.046 0.000 0.995 313 T CA -0.692 61.441 62.100 0.056 0.000 1.060 313 T CB 2.003 70.887 68.868 0.027 0.000 0.967 313 T HN 0.006 nan 8.240 nan 0.000 0.476 314 V N 3.827 123.767 119.914 0.042 0.000 2.370 314 V HA 0.360 4.480 4.120 0.000 0.000 0.279 314 V C -0.175 175.932 176.094 0.021 0.000 1.029 314 V CA -0.624 61.694 62.300 0.031 0.000 0.870 314 V CB 1.506 33.346 31.823 0.029 0.000 0.984 314 V HN 0.677 nan 8.190 nan 0.000 0.451 315 V N 5.329 125.253 119.914 0.016 0.000 2.357 315 V HA 0.498 4.618 4.120 0.000 0.000 0.284 315 V C -0.087 176.013 176.094 0.011 0.000 1.018 315 V CA -0.388 61.920 62.300 0.013 0.000 0.841 315 V CB 1.419 33.249 31.823 0.012 0.000 0.991 315 V HN 0.966 nan 8.190 nan 0.000 0.437 316 E N 3.147 123.353 120.200 0.009 0.000 2.293 316 E HA 0.364 4.714 4.350 0.000 0.000 0.270 316 E C -0.733 175.871 176.600 0.006 0.000 0.879 316 E CA -0.635 55.769 56.400 0.007 0.000 0.756 316 E CB 1.479 31.183 29.700 0.007 0.000 1.208 316 E HN 0.681 nan 8.360 nan 0.000 0.428 317 D N 0.864 121.267 120.400 0.005 0.000 2.737 317 D HA -0.226 4.414 4.640 0.000 0.000 0.233 317 D C -1.006 175.297 176.300 0.004 0.000 1.155 317 D CA 1.465 55.467 54.000 0.004 0.000 0.667 317 D CB -1.098 39.703 40.800 0.003 0.000 1.060 317 D HN 0.464 nan 8.370 nan 0.000 0.427 318 A N 0.275 123.098 122.820 0.005 0.000 2.413 318 A HA 0.629 4.949 4.320 0.000 0.000 0.307 318 A C -0.147 177.439 177.584 0.005 0.000 1.087 318 A CA -0.672 51.367 52.037 0.005 0.000 0.750 318 A CB 1.774 20.777 19.000 0.006 0.000 1.296 318 A HN 0.064 nan 8.150 nan 0.000 0.423 319 N N 2.031 120.733 118.700 0.004 0.000 2.443 319 N HA 0.441 5.181 4.740 0.000 0.000 0.269 319 N C -1.564 173.948 175.510 0.004 0.000 0.985 319 N CA -0.212 52.839 53.050 0.003 0.000 0.921 319 N CB 0.767 39.255 38.487 0.002 0.000 1.195 319 N HN 0.590 nan 8.380 nan 0.000 0.492 320 L N 2.505 123.730 121.223 0.004 0.000 2.272 320 L HA 0.525 4.865 4.340 0.000 0.000 0.289 320 L C 0.927 177.800 176.870 0.005 0.000 1.032 320 L CA -0.996 53.847 54.840 0.005 0.000 0.810 320 L CB 1.396 43.459 42.059 0.007 0.000 1.205 320 L HN 0.467 nan 8.230 nan 0.000 0.422 321 A N 2.980 125.804 122.820 0.006 0.000 2.531 321 A HA 0.450 4.770 4.320 0.000 0.000 0.236 321 A C 0.790 178.379 177.584 0.009 0.000 1.062 321 A CA 0.061 52.102 52.037 0.007 0.000 0.760 321 A CB 0.220 19.224 19.000 0.007 0.000 0.995 321 A HN 0.865 nan 8.150 nan 0.000 0.501 322 A N 1.730 124.557 122.820 0.012 0.000 2.586 322 A HA 0.487 4.807 4.320 0.000 0.000 0.231 322 A C 1.517 179.110 177.584 0.016 0.000 1.055 322 A CA 0.969 53.016 52.037 0.016 0.000 0.756 322 A CB -0.786 18.227 19.000 0.022 0.000 0.988 322 A HN 2.770 nan 8.150 nan 0.000 0.509 323 A N -0.297 122.534 122.820 0.018 0.000 2.860 323 A HA -0.167 4.153 4.320 0.000 0.000 0.267 323 A C 0.999 178.590 177.584 0.012 0.000 1.421 323 A CA 1.044 53.090 52.037 0.016 0.000 0.831 323 A CB -2.859 16.150 19.000 0.015 0.000 1.041 323 A HN 2.552 nan 8.150 nan 0.000 0.623 324 c N -1.192 117.414 118.600 0.011 0.000 2.604 324 c HA 0.750 5.320 4.570 0.000 0.000 0.396 324 c C 0.659 174.754 174.090 0.009 0.000 1.282 324 c CA 0.214 56.549 56.329 0.009 0.000 2.292 324 c CB 0.608 43.123 42.510 0.009 0.000 2.633 324 c HN 0.941 nan 8.230 nan 0.000 0.620 325 T N 4.398 118.957 114.554 0.008 0.000 3.064 325 T HA 0.360 4.710 4.350 0.000 0.000 0.367 325 T C -0.282 174.423 174.700 0.008 0.000 1.202 325 T CA -0.071 62.033 62.100 0.007 0.000 1.133 325 T CB -0.051 68.822 68.868 0.007 0.000 1.074 325 T HN 0.563 nan 8.240 nan 0.000 0.519 326 I N 3.728 124.302 120.570 0.007 0.000 2.282 326 I HA 0.604 4.774 4.170 0.000 0.000 0.290 326 I C 0.999 177.122 176.117 0.010 0.000 1.090 326 I CA 0.047 61.353 61.300 0.009 0.000 1.231 326 I CB -0.361 37.645 38.000 0.009 0.000 1.434 326 I HN 0.869 nan 8.210 nan 0.000 0.487 327 G N 7.008 115.816 108.800 0.013 0.000 2.348 327 G HA2 0.130 4.090 3.960 0.000 0.000 0.606 327 G HA3 0.130 4.090 3.960 0.000 0.000 0.606 327 G C -2.887 172.022 174.900 0.015 0.000 1.466 327 G CA -1.130 43.979 45.100 0.016 0.000 0.950 327 G HN 0.352 nan 8.290 nan 0.000 0.657 328 P HA 0.000 nan 4.420 nan 0.000 0.216 328 P CA 0.000 63.110 63.100 0.017 0.000 0.800 328 P CB 0.000 31.713 31.700 0.022 0.000 0.726