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 1h66_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 176.879 177.584 -1.176 0.000 1.274 1 A CA 0.000 51.731 52.037 -0.509 0.000 0.836 1 A CB 0.000 18.727 19.000 -0.456 0.000 0.831 2 G N -0.739 107.036 108.800 -1.708 0.000 2.662 2 G HA2 0.549 4.307 3.960 -0.338 0.000 0.302 2 G HA3 0.549 4.307 3.960 -0.338 0.000 0.302 2 G C -0.353 173.652 174.900 -1.492 0.000 1.389 2 G CA -0.391 43.763 45.100 -1.577 0.000 0.998 2 G HN 0.502 nan 8.290 nan 0.000 0.502 3 R N 0.728 120.688 120.500 -0.901 0.000 2.344 3 R HA 0.177 4.315 4.340 -0.338 0.000 0.209 3 R C 0.448 176.569 176.300 -0.299 0.000 0.886 3 R CA 0.045 55.711 56.100 -0.724 0.000 1.040 3 R CB 0.926 30.979 30.300 -0.412 0.000 1.114 3 R HN 0.430 nan 8.270 nan 0.000 0.547 4 R N 0.522 120.964 120.500 -0.098 0.000 2.494 4 R HA 0.626 4.764 4.340 -0.338 0.000 0.305 4 R C -0.969 175.538 176.300 0.345 0.000 0.959 4 R CA -0.338 55.854 56.100 0.152 0.000 0.864 4 R CB 2.227 32.556 30.300 0.049 0.000 1.159 4 R HN -0.013 nan 8.270 nan 0.000 0.446 5 A N 2.857 125.845 122.820 0.279 0.000 2.386 5 A HA 0.659 4.776 4.320 -0.338 0.000 0.311 5 A C -1.641 175.952 177.584 0.015 0.000 1.068 5 A CA -0.657 51.448 52.037 0.113 0.000 0.743 5 A CB 1.461 20.395 19.000 -0.110 0.000 1.258 5 A HN 0.525 nan 8.150 nan 0.000 0.429 6 L N 2.494 123.698 121.223 -0.032 0.000 2.356 6 L HA 0.753 4.891 4.340 -0.338 0.000 0.277 6 L C -1.318 175.438 176.870 -0.191 0.000 0.996 6 L CA -0.279 54.514 54.840 -0.077 0.000 0.822 6 L CB 1.123 43.164 42.059 -0.029 0.000 1.256 6 L HN 0.572 nan 8.230 nan 0.000 0.413 7 I N 5.890 126.341 120.570 -0.199 0.000 2.382 7 I HA 0.391 4.358 4.170 -0.338 0.000 0.286 7 I C -0.764 175.178 176.117 -0.292 0.000 1.002 7 I CA -0.826 60.327 61.300 -0.245 0.000 1.135 7 I CB 1.849 39.746 38.000 -0.173 0.000 1.288 7 I HN 0.279 nan 8.210 nan 0.000 0.448 8 V N 7.250 126.910 119.914 -0.424 0.000 2.350 8 V HA 0.330 4.247 4.120 -0.338 0.000 0.276 8 V C -0.221 175.735 176.094 -0.231 0.000 1.028 8 V CA -0.564 61.459 62.300 -0.462 0.000 0.860 8 V CB 1.535 32.891 31.823 -0.779 0.000 0.990 8 V HN 0.426 nan 8.190 nan 0.000 0.453 9 L N 5.161 126.289 121.223 -0.158 0.000 2.329 9 L HA 0.886 5.023 4.340 -0.338 0.000 0.279 9 L C 0.249 177.144 176.870 0.043 0.000 1.014 9 L CA -0.133 54.700 54.840 -0.012 0.000 0.814 9 L CB 1.677 43.748 42.059 0.020 0.000 1.257 9 L HN 0.641 nan 8.230 nan 0.000 0.424 10 A N 4.559 127.469 122.820 0.152 0.000 3.105 10 A HA 0.521 4.638 4.320 -0.338 0.000 0.336 10 A C -0.978 176.813 177.584 0.345 0.000 1.042 10 A CA -0.330 51.834 52.037 0.212 0.000 0.851 10 A CB -0.532 18.523 19.000 0.091 0.000 1.068 10 A HN 0.773 nan 8.150 nan 0.000 0.477 11 H N 0.468 119.696 119.070 0.263 0.000 2.954 11 H HA 0.299 4.650 4.556 -0.341 0.000 0.361 11 H C 0.814 175.986 175.328 -0.260 0.000 1.122 11 H CA 0.317 56.386 56.048 0.036 0.000 1.217 11 H CB 2.518 32.303 29.762 0.038 0.000 1.776 11 H HN 0.432 nan 8.280 nan 0.000 0.533 12 S N 2.598 117.864 115.700 -0.725 0.000 2.436 12 S HA 0.022 4.289 4.470 -0.338 0.000 0.228 12 S C 0.180 174.658 174.600 -0.204 0.000 1.014 12 S CA 0.196 57.889 58.200 -0.846 0.000 0.950 12 S CB 0.260 62.779 63.200 -1.135 0.000 0.784 12 S HN 0.480 nan 8.310 nan 0.000 0.504 13 E N 2.242 122.491 120.200 0.081 0.000 2.200 13 E HA 0.244 4.392 4.350 -0.338 0.000 0.283 13 E C 0.849 177.333 176.600 -0.192 0.000 1.015 13 E CA -0.545 55.828 56.400 -0.045 0.000 0.819 13 E CB 0.987 30.696 29.700 0.015 0.000 1.081 13 E HN 0.419 nan 8.360 nan 0.000 0.397 14 R N 1.451 121.737 120.500 -0.356 0.000 2.313 14 R HA -0.028 4.109 4.340 -0.338 0.000 0.199 14 R C 0.840 176.884 176.300 -0.427 0.000 0.958 14 R CA 0.697 56.315 56.100 -0.803 0.000 1.047 14 R CB -1.019 28.681 30.300 -1.000 0.000 0.955 14 R HN 0.388 nan 8.270 nan 0.000 0.481 15 T N -2.032 112.394 114.554 -0.214 0.000 3.086 15 T HA 0.101 4.248 4.350 -0.338 0.000 0.250 15 T C 0.792 175.450 174.700 -0.071 0.000 1.074 15 T CA 0.051 62.090 62.100 -0.101 0.000 0.988 15 T CB -0.086 68.737 68.868 -0.075 0.000 0.988 15 T HN 0.296 nan 8.240 nan 0.000 0.530 16 S N 0.285 115.896 115.700 -0.148 0.000 2.614 16 S HA 0.419 4.686 4.470 -0.338 0.000 0.265 16 S C 0.640 175.188 174.600 -0.087 0.000 1.303 16 S CA -0.835 57.238 58.200 -0.212 0.000 1.000 16 S CB 0.417 63.142 63.200 -0.791 0.000 0.935 16 S HN 0.130 nan 8.310 nan 0.000 0.551 17 F N 1.526 121.371 119.950 -0.174 0.000 2.259 17 F HA 0.009 4.331 4.527 -0.341 0.000 0.298 17 F C 2.145 177.867 175.800 -0.131 0.000 1.088 17 F CA 1.291 59.220 58.000 -0.118 0.000 1.358 17 F CB -0.497 38.438 39.000 -0.108 0.000 1.040 17 F HN 0.639 nan 8.300 nan 0.000 0.505 18 N N -0.700 117.917 118.700 -0.139 0.000 2.120 18 N HA -0.261 4.276 4.740 -0.338 0.000 0.188 18 N C 1.851 177.253 175.510 -0.179 0.000 1.024 18 N CA 1.481 54.438 53.050 -0.156 0.000 0.852 18 N CB -0.624 37.832 38.487 -0.053 0.000 1.003 18 N HN 0.371 nan 8.380 nan 0.000 0.424 19 Y N 1.859 121.994 120.300 -0.275 0.000 2.181 19 Y HA -0.133 4.214 4.550 -0.338 0.000 0.288 19 Y C 2.374 178.150 175.900 -0.207 0.000 1.146 19 Y CA 1.434 59.415 58.100 -0.197 0.000 1.164 19 Y CB -0.459 37.892 38.460 -0.181 0.000 0.982 19 Y HN 0.045 nan 8.280 nan 0.000 0.515 20 A N 0.002 122.666 122.820 -0.260 0.000 1.933 20 A HA -0.200 3.917 4.320 -0.338 0.000 0.218 20 A C 2.221 179.552 177.584 -0.420 0.000 1.175 20 A CA 1.912 53.736 52.037 -0.355 0.000 0.628 20 A CB -0.648 18.094 19.000 -0.430 0.000 0.814 20 A HN 0.474 nan 8.150 nan 0.000 0.444 21 M N -0.483 118.825 119.600 -0.486 0.000 2.175 21 M HA -0.100 4.178 4.480 -0.338 0.000 0.264 21 M C 2.154 178.393 176.300 -0.101 0.000 1.063 21 M CA 1.534 56.658 55.300 -0.294 0.000 1.119 21 M CB -0.846 31.538 32.600 -0.359 0.000 1.377 21 M HN 0.460 nan 8.290 nan 0.000 0.415 22 K N 0.631 120.902 120.400 -0.215 0.000 2.057 22 K HA -0.152 3.965 4.320 -0.338 0.000 0.206 22 K C 1.654 178.099 176.600 -0.259 0.000 1.050 22 K CA 1.204 57.370 56.287 -0.202 0.000 0.935 22 K CB 0.002 32.338 32.500 -0.274 0.000 0.715 22 K HN 0.223 nan 8.250 nan 0.000 0.439 23 E N 0.570 120.541 120.200 -0.381 0.000 2.077 23 E HA -0.141 4.006 4.350 -0.338 0.000 0.193 23 E C 1.962 178.437 176.600 -0.208 0.000 0.989 23 E CA 1.142 57.351 56.400 -0.319 0.000 0.800 23 E CB -0.259 29.228 29.700 -0.356 0.000 0.746 23 E HN 0.395 nan 8.360 nan 0.000 0.452 24 A N 1.546 124.260 122.820 -0.176 0.000 1.877 24 A HA -0.120 3.997 4.320 -0.338 0.000 0.216 24 A C 2.442 179.903 177.584 -0.205 0.000 1.186 24 A CA 2.231 54.187 52.037 -0.136 0.000 0.620 24 A CB -0.643 18.326 19.000 -0.053 0.000 0.822 24 A HN 0.276 nan 8.150 nan 0.000 0.443 25 A N -0.154 122.538 122.820 -0.213 0.000 1.877 25 A HA 0.141 4.259 4.320 -0.338 0.000 0.216 25 A C 2.537 179.931 177.584 -0.316 0.000 1.186 25 A CA 2.257 54.068 52.037 -0.377 0.000 0.620 25 A CB -1.111 17.763 19.000 -0.210 0.000 0.822 25 A HN 1.097 nan 8.150 nan 0.000 0.443 26 A N -0.162 122.522 122.820 -0.227 0.000 1.877 26 A HA 0.132 4.249 4.320 -0.338 0.000 0.216 26 A C 2.529 180.014 177.584 -0.165 0.000 1.186 26 A CA 2.283 54.207 52.037 -0.189 0.000 0.620 26 A CB -1.086 17.821 19.000 -0.155 0.000 0.822 26 A HN 1.077 nan 8.150 nan 0.000 0.443 27 A N -0.129 122.597 122.820 -0.157 0.000 1.877 27 A HA 0.142 4.259 4.320 -0.338 0.000 0.216 27 A C 2.551 180.057 177.584 -0.131 0.000 1.186 27 A CA 2.294 54.258 52.037 -0.122 0.000 0.620 27 A CB -1.165 17.769 19.000 -0.109 0.000 0.822 27 A HN 1.112 nan 8.150 nan 0.000 0.443 28 A N -0.743 121.966 122.820 -0.185 0.000 1.883 28 A HA -0.060 4.057 4.320 -0.338 0.000 0.217 28 A C 2.041 179.515 177.584 -0.182 0.000 1.186 28 A CA 1.842 53.762 52.037 -0.194 0.000 0.624 28 A CB -0.591 18.235 19.000 -0.289 0.000 0.822 28 A HN 0.400 nan 8.150 nan 0.000 0.444 29 L N -0.161 120.903 121.223 -0.264 0.000 2.046 29 L HA -0.130 4.008 4.340 -0.338 0.000 0.208 29 L C 2.363 179.235 176.870 0.004 0.000 1.077 29 L CA 2.013 56.686 54.840 -0.278 0.000 0.747 29 L CB -0.798 40.960 42.059 -0.501 0.000 0.896 29 L HN 0.379 nan 8.230 nan 0.000 0.432 30 K N -0.602 119.784 120.400 -0.023 0.000 2.097 30 K HA -0.175 3.943 4.320 -0.338 0.000 0.206 30 K C 2.026 178.647 176.600 0.034 0.000 1.049 30 K CA 1.180 57.483 56.287 0.027 0.000 0.933 30 K CB -0.119 32.373 32.500 -0.012 0.000 0.717 30 K HN 0.289 nan 8.250 nan 0.000 0.442 31 K N 0.767 121.171 120.400 0.005 0.000 2.097 31 K HA -0.086 4.031 4.320 -0.338 0.000 0.206 31 K C 1.453 178.076 176.600 0.038 0.000 1.049 31 K CA 0.929 57.221 56.287 0.007 0.000 0.933 31 K CB 0.078 32.569 32.500 -0.015 0.000 0.717 31 K HN -0.031 nan 8.250 nan 0.000 0.442 32 K N -0.126 120.327 120.400 0.088 0.000 2.522 32 K HA 0.045 4.162 4.320 -0.338 0.000 0.194 32 K C 0.959 177.639 176.600 0.133 0.000 1.026 32 K CA 0.686 57.057 56.287 0.139 0.000 1.119 32 K CB 0.442 33.088 32.500 0.243 0.000 0.856 32 K HN 0.451 nan 8.250 nan 0.000 0.513 33 G N 0.674 109.535 108.800 0.101 0.000 2.176 33 G HA2 -0.223 3.534 3.960 -0.338 0.000 0.253 33 G HA3 -0.223 3.534 3.960 -0.338 0.000 0.253 33 G C -0.242 174.673 174.900 0.025 0.000 0.979 33 G CA -0.129 44.986 45.100 0.024 0.000 0.641 33 G HN 0.213 nan 8.290 nan 0.000 0.530 34 W N 0.734 121.983 121.300 -0.084 0.000 2.126 34 W HA 0.575 5.033 4.660 -0.336 0.000 0.346 34 W C 0.853 177.324 176.519 -0.080 0.000 1.279 34 W CA -0.279 57.010 57.345 -0.094 0.000 1.259 34 W CB 0.490 29.890 29.460 -0.101 0.000 1.133 34 W HN 0.134 nan 8.180 nan 0.000 0.592 35 E N 1.098 121.412 120.200 0.190 0.000 2.115 35 E HA 0.355 4.502 4.350 -0.338 0.000 0.282 35 E C -1.459 175.210 176.600 0.116 0.000 0.987 35 E CA -0.340 56.116 56.400 0.094 0.000 0.797 35 E CB 0.914 30.639 29.700 0.042 0.000 1.086 35 E HN 0.185 nan 8.360 nan 0.000 0.397 36 V N 5.634 125.583 119.914 0.058 0.000 2.350 36 V HA 0.266 4.184 4.120 -0.338 0.000 0.285 36 V C -0.042 176.048 176.094 -0.006 0.000 1.014 36 V CA -0.707 61.600 62.300 0.012 0.000 0.831 36 V CB 1.480 33.279 31.823 -0.040 0.000 1.000 36 V HN 0.457 nan 8.190 nan 0.000 0.433 37 V N 4.668 124.578 119.914 -0.006 0.000 2.732 37 V HA 0.538 4.456 4.120 -0.338 0.000 0.310 37 V C -0.031 176.040 176.094 -0.038 0.000 1.053 37 V CA -0.591 61.705 62.300 -0.007 0.000 0.957 37 V CB 2.167 34.001 31.823 0.018 0.000 1.018 37 V HN 0.911 nan 8.190 nan 0.000 0.452 38 E N 1.002 121.181 120.200 -0.035 0.000 2.299 38 E HA 0.632 4.779 4.350 -0.338 0.000 0.265 38 E C -1.193 175.372 176.600 -0.058 0.000 0.911 38 E CA -0.574 55.788 56.400 -0.064 0.000 0.789 38 E CB 2.153 31.821 29.700 -0.054 0.000 1.246 38 E HN 0.529 nan 8.360 nan 0.000 0.427 39 S N 1.596 117.227 115.700 -0.116 0.000 2.279 39 S HA 0.081 4.348 4.470 -0.338 0.000 0.176 39 S C -1.368 173.135 174.600 -0.162 0.000 1.554 39 S CA -0.620 57.495 58.200 -0.142 0.000 1.242 39 S CB 0.338 63.382 63.200 -0.260 0.000 1.163 39 S HN 0.427 nan 8.310 nan 0.000 0.449 40 D N 3.518 123.888 120.400 -0.051 0.000 2.453 40 D HA 0.184 4.621 4.640 -0.338 0.000 0.223 40 D C 1.319 177.639 176.300 0.033 0.000 1.183 40 D CA -0.332 53.678 54.000 0.016 0.000 0.933 40 D CB 0.323 41.178 40.800 0.091 0.000 1.038 40 D HN 0.405 nan 8.370 nan 0.000 0.513 41 L N 3.006 124.207 121.223 -0.036 0.000 2.043 41 L HA -0.251 3.886 4.340 -0.338 0.000 0.212 41 L C 1.719 178.634 176.870 0.074 0.000 1.075 41 L CA 1.137 55.960 54.840 -0.029 0.000 0.752 41 L CB -0.528 41.424 42.059 -0.178 0.000 0.891 41 L HN 0.446 nan 8.230 nan 0.000 0.432 42 Y N -0.051 120.290 120.300 0.067 0.000 2.200 42 Y HA -0.163 4.183 4.550 -0.340 0.000 0.290 42 Y C 2.668 178.610 175.900 0.070 0.000 1.137 42 Y CA 1.259 59.403 58.100 0.074 0.000 1.163 42 Y CB -0.450 38.046 38.460 0.061 0.000 0.988 42 Y HN 0.102 nan 8.280 nan 0.000 0.518 43 A N -0.441 122.516 122.820 0.229 0.000 1.972 43 A HA -0.192 3.925 4.320 -0.338 0.000 0.219 43 A C 2.086 179.744 177.584 0.123 0.000 1.169 43 A CA 1.694 53.819 52.037 0.145 0.000 0.635 43 A CB -0.698 18.374 19.000 0.120 0.000 0.810 43 A HN 0.477 nan 8.150 nan 0.000 0.446 44 M N -1.487 118.193 119.600 0.133 0.000 2.558 44 M HA 0.028 4.306 4.480 -0.338 0.000 0.255 44 M C 0.752 177.139 176.300 0.144 0.000 1.113 44 M CA 0.499 55.883 55.300 0.140 0.000 1.097 44 M CB -0.056 32.649 32.600 0.176 0.000 1.426 44 M HN 0.475 nan 8.290 nan 0.000 0.488 45 N N 0.825 119.604 118.700 0.132 0.000 2.740 45 N HA -0.236 4.301 4.740 -0.338 0.000 0.248 45 N C -0.687 174.875 175.510 0.086 0.000 1.062 45 N CA 0.169 53.272 53.050 0.090 0.000 0.704 45 N CB -1.437 37.090 38.487 0.066 0.000 0.968 45 N HN 0.326 nan 8.380 nan 0.000 0.547 46 F N 1.496 121.437 119.950 -0.014 0.000 2.607 46 F HA 0.095 4.426 4.527 -0.326 0.000 0.374 46 F C 1.119 176.909 175.800 -0.015 0.000 1.104 46 F CA 0.033 58.037 58.000 0.007 0.000 1.296 46 F CB 0.296 39.315 39.000 0.032 0.000 1.085 46 F HN 0.300 nan 8.300 nan 0.000 0.584 47 N N 7.970 126.140 118.700 -0.882 0.000 2.406 47 N HA 0.219 4.756 4.740 -0.338 0.000 0.251 47 N C -2.130 172.902 175.510 -0.796 0.000 1.069 47 N CA -1.607 51.069 53.050 -0.623 0.000 0.947 47 N CB 1.095 39.321 38.487 -0.435 0.000 1.111 47 N HN 0.374 nan 8.380 nan 0.000 0.497 48 P HA 0.178 nan 4.420 nan 0.000 0.262 48 P C -0.160 177.111 177.300 -0.048 0.000 1.304 48 P CA 0.142 63.220 63.100 -0.037 0.000 0.859 48 P CB 0.309 32.064 31.700 0.091 0.000 1.310 49 I N 1.057 121.562 120.570 -0.107 0.000 2.312 49 I HA 0.268 4.235 4.170 -0.338 0.000 0.290 49 I C 0.900 176.970 176.117 -0.077 0.000 1.008 49 I CA -1.103 60.151 61.300 -0.076 0.000 1.226 49 I CB 1.580 39.540 38.000 -0.066 0.000 1.371 49 I HN -0.215 nan 8.210 nan 0.000 0.468 50 I N 6.471 126.982 120.570 -0.098 0.000 2.618 50 I HA 0.050 4.017 4.170 -0.338 0.000 0.284 50 I C 0.524 176.617 176.117 -0.040 0.000 1.146 50 I CA 0.949 62.159 61.300 -0.150 0.000 1.425 50 I CB 0.601 38.343 38.000 -0.430 0.000 1.383 50 I HN 0.798 nan 8.210 nan 0.000 0.562 51 S N 6.041 121.814 115.700 0.122 0.000 2.636 51 S HA 0.362 4.629 4.470 -0.338 0.000 0.268 51 S C 0.478 175.173 174.600 0.158 0.000 1.159 51 S CA -1.072 57.204 58.200 0.127 0.000 0.815 51 S CB 1.318 64.522 63.200 0.006 0.000 1.130 51 S HN 0.703 nan 8.310 nan 0.000 0.471 52 R N 0.679 121.039 120.500 -0.232 0.000 2.237 52 R HA 0.093 4.230 4.340 -0.338 0.000 0.219 52 R C 0.897 177.091 176.300 -0.177 0.000 1.080 52 R CA 0.695 56.460 56.100 -0.559 0.000 0.995 52 R CB -0.558 29.093 30.300 -1.081 0.000 0.875 52 R HN 0.532 nan 8.270 nan 0.000 0.462 53 K N 0.967 121.316 120.400 -0.086 0.000 2.555 53 K HA -0.045 4.073 4.320 -0.338 0.000 0.193 53 K C 0.342 176.951 176.600 0.015 0.000 1.032 53 K CA 0.651 56.916 56.287 -0.038 0.000 1.004 53 K CB 0.153 32.629 32.500 -0.040 0.000 0.804 53 K HN 0.206 nan 8.250 nan 0.000 0.496 54 D N 0.610 121.054 120.400 0.072 0.000 2.347 54 D HA 0.009 4.447 4.640 -0.338 0.000 0.215 54 D C 0.052 176.388 176.300 0.060 0.000 0.976 54 D CA 0.620 54.681 54.000 0.102 0.000 0.884 54 D CB 0.154 41.098 40.800 0.240 0.000 0.915 54 D HN 0.083 nan 8.370 nan 0.000 0.526 55 I N 0.162 120.764 120.570 0.053 0.000 2.339 55 I HA 0.080 4.047 4.170 -0.338 0.000 0.290 55 I C 1.481 177.655 176.117 0.094 0.000 0.994 55 I CA -0.070 61.267 61.300 0.062 0.000 1.191 55 I CB 2.088 40.143 38.000 0.092 0.000 1.343 55 I HN -0.324 nan 8.210 nan 0.000 0.458 56 T N 3.720 118.357 114.554 0.138 0.000 2.896 56 T HA 0.048 4.195 4.350 -0.338 0.000 0.263 56 T C 1.180 175.932 174.700 0.088 0.000 1.050 56 T CA 1.159 63.323 62.100 0.107 0.000 1.140 56 T CB -0.064 68.867 68.868 0.105 0.000 0.877 56 T HN 0.788 nan 8.240 nan 0.000 0.457 57 G N 1.254 110.145 108.800 0.151 0.000 2.582 57 G HA2 0.338 4.096 3.960 -0.338 0.000 0.232 57 G HA3 0.338 4.096 3.960 -0.338 0.000 0.232 57 G C -0.415 174.473 174.900 -0.022 0.000 1.458 57 G CA -0.564 44.477 45.100 -0.099 0.000 1.062 57 G HN 0.110 nan 8.290 nan 0.000 0.566 58 K N 0.404 120.757 120.400 -0.078 0.000 2.234 58 K HA 0.311 4.428 4.320 -0.338 0.000 0.282 58 K C 0.051 176.687 176.600 0.060 0.000 1.039 58 K CA -0.126 56.155 56.287 -0.011 0.000 0.928 58 K CB 1.578 34.057 32.500 -0.034 0.000 1.039 58 K HN 0.218 nan 8.250 nan 0.000 0.470 59 L N 2.198 123.469 121.223 0.079 0.000 2.453 59 L HA 0.116 4.253 4.340 -0.338 0.000 0.261 59 L C 1.831 178.757 176.870 0.093 0.000 1.179 59 L CA -0.198 54.717 54.840 0.125 0.000 0.813 59 L CB 0.352 42.506 42.059 0.158 0.000 1.110 59 L HN 0.603 nan 8.230 nan 0.000 0.466 60 K N 0.350 120.807 120.400 0.095 0.000 2.076 60 K HA -0.081 4.036 4.320 -0.338 0.000 0.204 60 K C 0.411 177.046 176.600 0.058 0.000 1.051 60 K CA 1.197 57.522 56.287 0.063 0.000 0.949 60 K CB 0.263 32.793 32.500 0.050 0.000 0.726 60 K HN 0.529 nan 8.250 nan 0.000 0.443 61 D N -0.163 120.283 120.400 0.077 0.000 2.400 61 D HA 0.140 4.578 4.640 -0.338 0.000 0.272 61 D C -2.079 174.289 176.300 0.114 0.000 1.220 61 D CA -1.983 52.061 54.000 0.074 0.000 0.897 61 D CB 1.392 42.225 40.800 0.055 0.000 1.134 61 D HN 0.013 nan 8.370 nan 0.000 0.507 62 P HA -0.084 nan 4.420 nan 0.000 0.220 62 P C 1.062 178.419 177.300 0.094 0.000 1.148 62 P CA 0.544 63.705 63.100 0.101 0.000 0.803 62 P CB 0.408 32.140 31.700 0.053 0.000 0.782 63 A N -0.529 122.337 122.820 0.076 0.000 2.123 63 A HA -0.029 4.089 4.320 -0.338 0.000 0.214 63 A C 1.269 178.903 177.584 0.083 0.000 1.152 63 A CA 0.730 52.806 52.037 0.065 0.000 0.728 63 A CB -0.896 18.130 19.000 0.044 0.000 0.814 63 A HN 0.274 nan 8.150 nan 0.000 0.464 64 N N -0.955 117.806 118.700 0.103 0.000 2.750 64 N HA 0.237 4.774 4.740 -0.338 0.000 0.253 64 N C -1.113 174.480 175.510 0.139 0.000 1.408 64 N CA -0.556 52.555 53.050 0.101 0.000 0.780 64 N CB -0.099 38.422 38.487 0.057 0.000 1.191 64 N HN 0.174 nan 8.380 nan 0.000 0.511 65 F N 2.019 121.990 119.950 0.036 0.000 2.506 65 F HA 0.295 4.618 4.527 -0.339 0.000 0.371 65 F C -0.167 175.670 175.800 0.062 0.000 1.078 65 F CA 0.131 58.159 58.000 0.046 0.000 1.195 65 F CB 0.600 39.633 39.000 0.055 0.000 1.099 65 F HN 0.280 nan 8.300 nan 0.000 0.548 66 Q N 7.340 126.768 119.800 -0.620 0.000 2.363 66 Q HA 0.026 4.164 4.340 -0.338 0.000 0.265 66 Q C 0.141 175.683 176.000 -0.764 0.000 1.032 66 Q CA -0.501 55.010 55.803 -0.487 0.000 0.746 66 Q CB 1.328 29.936 28.738 -0.216 0.000 1.237 66 Q HN 0.939 nan 8.270 nan 0.000 0.475 67 Y N 5.641 125.452 120.300 -0.815 0.000 2.081 67 Y HA -0.223 4.123 4.550 -0.340 0.000 0.280 67 Y C -0.844 174.932 175.900 -0.206 0.000 1.163 67 Y CA 2.528 60.317 58.100 -0.519 0.000 1.135 67 Y CB -0.874 37.501 38.460 -0.142 0.000 0.970 67 Y HN 0.498 nan 8.280 nan 0.000 0.498 68 P HA -0.275 nan 4.420 nan 0.000 0.214 68 P C 1.394 178.662 177.300 -0.054 0.000 1.169 68 P CA 2.833 65.965 63.100 0.053 0.000 0.908 68 P CB -0.327 31.451 31.700 0.130 0.000 0.791 69 A N -0.432 122.340 122.820 -0.081 0.000 1.897 69 A HA -0.177 3.941 4.320 -0.338 0.000 0.215 69 A C 2.185 179.702 177.584 -0.111 0.000 1.181 69 A CA 1.365 53.361 52.037 -0.069 0.000 0.620 69 A CB -1.055 17.916 19.000 -0.049 0.000 0.821 69 A HN 0.081 nan 8.150 nan 0.000 0.443 70 E N 0.639 120.727 120.200 -0.187 0.000 2.077 70 E HA -0.157 3.990 4.350 -0.338 0.000 0.193 70 E C 2.486 178.984 176.600 -0.170 0.000 0.989 70 E CA 1.616 57.938 56.400 -0.131 0.000 0.800 70 E CB -0.511 29.138 29.700 -0.085 0.000 0.746 70 E HN 0.764 nan 8.360 nan 0.000 0.452 71 S N 0.656 116.163 115.700 -0.322 0.000 2.383 71 S HA -0.097 4.170 4.470 -0.338 0.000 0.227 71 S C 2.317 176.825 174.600 -0.153 0.000 1.026 71 S CA 1.182 59.187 58.200 -0.324 0.000 0.981 71 S CB -0.648 62.214 63.200 -0.564 0.000 0.818 71 S HN 0.038 nan 8.310 nan 0.000 0.472 72 V N 1.895 121.741 119.914 -0.114 0.000 2.295 72 V HA -0.096 3.821 4.120 -0.338 0.000 0.246 72 V C 2.518 178.604 176.094 -0.014 0.000 1.049 72 V CA 1.766 64.041 62.300 -0.042 0.000 1.024 72 V CB -0.944 30.846 31.823 -0.055 0.000 0.648 72 V HN 0.468 nan 8.190 nan 0.000 0.447 73 L N 0.838 122.028 121.223 -0.056 0.000 2.083 73 L HA -0.089 4.048 4.340 -0.338 0.000 0.209 73 L C 2.394 179.169 176.870 -0.158 0.000 1.083 73 L CA 2.293 57.099 54.840 -0.056 0.000 0.752 73 L CB -0.860 41.187 42.059 -0.020 0.000 0.899 73 L HN 0.234 nan 8.230 nan 0.000 0.433 74 A N -1.620 121.029 122.820 -0.285 0.000 1.969 74 A HA -0.247 3.870 4.320 -0.338 0.000 0.218 74 A C 2.240 179.601 177.584 -0.373 0.000 1.169 74 A CA 1.515 53.147 52.037 -0.675 0.000 0.635 74 A CB -1.039 17.643 19.000 -0.529 0.000 0.810 74 A HN 0.617 nan 8.150 nan 0.000 0.445 75 Y N 1.000 121.148 120.300 -0.255 0.000 2.114 75 Y HA -0.192 4.161 4.550 -0.329 0.000 0.284 75 Y C 2.064 177.891 175.900 -0.122 0.000 1.143 75 Y CA 2.321 60.317 58.100 -0.173 0.000 1.135 75 Y CB -0.393 37.989 38.460 -0.129 0.000 0.980 75 Y HN 0.265 nan 8.280 nan 0.000 0.499 76 K N 0.175 120.397 120.400 -0.296 0.000 2.211 76 K HA -0.121 3.997 4.320 -0.338 0.000 0.203 76 K C 1.691 178.166 176.600 -0.209 0.000 1.050 76 K CA 1.745 57.850 56.287 -0.304 0.000 0.945 76 K CB -0.087 32.348 32.500 -0.108 0.000 0.732 76 K HN 0.484 nan 8.250 nan 0.000 0.451 77 E N -0.660 119.465 120.200 -0.125 0.000 2.474 77 E HA 0.079 4.227 4.350 -0.338 0.000 0.194 77 E C 0.406 177.042 176.600 0.061 0.000 1.041 77 E CA 0.293 56.705 56.400 0.020 0.000 0.874 77 E CB 0.673 30.500 29.700 0.212 0.000 0.914 77 E HN 0.401 nan 8.360 nan 0.000 0.498 78 G N 2.943 111.700 108.800 -0.070 0.000 2.171 78 G HA2 -0.227 3.531 3.960 -0.338 0.000 0.238 78 G HA3 -0.227 3.531 3.960 -0.338 0.000 0.238 78 G C 0.066 175.010 174.900 0.075 0.000 1.039 78 G CA 0.314 45.390 45.100 -0.040 0.000 0.759 78 G HN 0.539 nan 8.290 nan 0.000 0.501 79 H N -1.621 117.419 119.070 -0.049 0.000 2.624 79 H HA 0.554 4.909 4.556 -0.336 0.000 0.233 79 H C 0.124 175.447 175.328 -0.010 0.000 1.376 79 H CA -0.885 55.147 56.048 -0.026 0.000 1.137 79 H CB -0.383 29.366 29.762 -0.022 0.000 1.867 79 H HN 0.315 nan 8.280 nan 0.000 0.547 80 L N 0.893 122.089 121.223 -0.045 0.000 2.379 80 L HA 0.213 4.351 4.340 -0.338 0.000 0.269 80 L C 1.007 177.887 176.870 0.016 0.000 1.084 80 L CA -0.700 54.121 54.840 -0.032 0.000 0.802 80 L CB 1.554 43.599 42.059 -0.024 0.000 1.175 80 L HN 0.261 nan 8.230 nan 0.000 0.448 81 S N 2.559 118.275 115.700 0.026 0.000 2.558 81 S HA 0.031 4.299 4.470 -0.338 0.000 0.291 81 S C -1.270 173.348 174.600 0.029 0.000 1.306 81 S CA -0.979 57.239 58.200 0.030 0.000 1.056 81 S CB 0.603 63.819 63.200 0.027 0.000 0.836 81 S HN 0.446 nan 8.310 nan 0.000 0.504 82 P HA -0.122 nan 4.420 nan 0.000 0.220 82 P C 0.827 178.156 177.300 0.050 0.000 1.148 82 P CA 1.059 64.179 63.100 0.033 0.000 0.803 82 P CB -0.100 31.618 31.700 0.030 0.000 0.782 83 D N 0.085 120.520 120.400 0.059 0.000 2.183 83 D HA -0.112 4.325 4.640 -0.338 0.000 0.203 83 D C 2.100 178.486 176.300 0.143 0.000 0.969 83 D CA 0.644 54.706 54.000 0.103 0.000 0.842 83 D CB -1.084 39.769 40.800 0.088 0.000 0.957 83 D HN 0.229 nan 8.370 nan 0.000 0.484 84 I N 0.612 121.241 120.570 0.098 0.000 2.202 84 I HA -0.212 3.755 4.170 -0.338 0.000 0.242 84 I C 2.488 178.614 176.117 0.015 0.000 1.091 84 I CA 0.588 61.935 61.300 0.079 0.000 1.368 84 I CB -0.005 38.022 38.000 0.044 0.000 1.058 84 I HN -0.105 nan 8.210 nan 0.000 0.410 85 V N 1.159 121.075 119.914 0.003 0.000 2.407 85 V HA -0.292 3.625 4.120 -0.338 0.000 0.248 85 V C 2.687 178.786 176.094 0.008 0.000 1.055 85 V CA 1.891 64.175 62.300 -0.026 0.000 1.049 85 V CB -1.081 30.738 31.823 -0.007 0.000 0.662 85 V HN 0.492 nan 8.190 nan 0.000 0.455 86 A N -0.459 122.394 122.820 0.053 0.000 1.933 86 A HA -0.172 3.945 4.320 -0.338 0.000 0.218 86 A C 2.222 179.871 177.584 0.108 0.000 1.175 86 A CA 1.507 53.592 52.037 0.080 0.000 0.628 86 A CB -0.315 18.744 19.000 0.097 0.000 0.814 86 A HN 0.521 nan 8.150 nan 0.000 0.444 87 E N 0.079 120.355 120.200 0.126 0.000 2.072 87 E HA -0.160 3.987 4.350 -0.338 0.000 0.190 87 E C 2.171 178.865 176.600 0.157 0.000 0.982 87 E CA 1.139 57.651 56.400 0.186 0.000 0.803 87 E CB -0.468 29.337 29.700 0.174 0.000 0.755 87 E HN 0.778 nan 8.360 nan 0.000 0.453 88 Q N 0.683 120.493 119.800 0.017 0.000 2.124 88 Q HA -0.110 4.027 4.340 -0.338 0.000 0.202 88 Q C 2.110 178.192 176.000 0.137 0.000 0.977 88 Q CA 1.055 56.822 55.803 -0.060 0.000 0.850 88 Q CB -0.112 28.215 28.738 -0.684 0.000 0.901 88 Q HN 0.189 nan 8.270 nan 0.000 0.429 89 K N 0.860 121.314 120.400 0.089 0.000 2.097 89 K HA -0.126 3.991 4.320 -0.338 0.000 0.206 89 K C 1.973 178.658 176.600 0.141 0.000 1.049 89 K CA 0.994 57.352 56.287 0.118 0.000 0.933 89 K CB 0.009 32.558 32.500 0.081 0.000 0.717 89 K HN 0.119 nan 8.250 nan 0.000 0.442 90 K N 0.836 121.328 120.400 0.153 0.000 2.057 90 K HA -0.069 4.048 4.320 -0.338 0.000 0.206 90 K C 2.162 178.862 176.600 0.166 0.000 1.050 90 K CA 0.897 57.274 56.287 0.150 0.000 0.935 90 K CB -0.080 32.519 32.500 0.164 0.000 0.715 90 K HN 0.061 nan 8.250 nan 0.000 0.439 91 L N 1.167 122.527 121.223 0.229 0.000 2.017 91 L HA -0.207 3.930 4.340 -0.338 0.000 0.208 91 L C 2.260 179.171 176.870 0.070 0.000 1.073 91 L CA 1.419 56.363 54.840 0.173 0.000 0.745 91 L CB -0.238 41.969 42.059 0.245 0.000 0.894 91 L HN 0.234 nan 8.230 nan 0.000 0.432 92 E N -0.357 119.952 120.200 0.181 0.000 2.110 92 E HA -0.236 3.911 4.350 -0.338 0.000 0.193 92 E C 2.173 178.830 176.600 0.094 0.000 0.988 92 E CA 1.120 57.612 56.400 0.154 0.000 0.804 92 E CB -0.119 29.726 29.700 0.241 0.000 0.745 92 E HN 0.523 nan 8.360 nan 0.000 0.458 93 A N 1.280 124.157 122.820 0.095 0.000 1.968 93 A HA 0.146 4.263 4.320 -0.338 0.000 0.217 93 A C 1.378 178.998 177.584 0.060 0.000 1.169 93 A CA 0.786 52.864 52.037 0.069 0.000 0.638 93 A CB -0.133 18.908 19.000 0.068 0.000 0.812 93 A HN 0.230 nan 8.150 nan 0.000 0.446 94 A N -0.067 122.798 122.820 0.076 0.000 2.388 94 A HA 0.435 4.553 4.320 -0.338 0.000 0.257 94 A C 0.381 178.041 177.584 0.127 0.000 1.095 94 A CA -0.016 52.081 52.037 0.100 0.000 0.791 94 A CB 0.310 19.377 19.000 0.113 0.000 1.029 94 A HN 0.343 nan 8.150 nan 0.000 0.489 95 D N 0.241 120.743 120.400 0.169 0.000 2.338 95 D HA 0.088 4.525 4.640 -0.338 0.000 0.224 95 D C -0.057 176.553 176.300 0.516 0.000 0.967 95 D CA 0.730 54.871 54.000 0.236 0.000 0.896 95 D CB 0.211 40.948 40.800 -0.105 0.000 1.028 95 D HN 0.372 nan 8.370 nan 0.000 0.493 96 L N 1.367 122.869 121.223 0.465 0.000 2.341 96 L HA 0.400 4.538 4.340 -0.338 0.000 0.278 96 L C -1.225 175.745 176.870 0.166 0.000 1.005 96 L CA -0.608 54.482 54.840 0.417 0.000 0.818 96 L CB 2.113 44.378 42.059 0.344 0.000 1.259 96 L HN -0.334 nan 8.230 nan 0.000 0.418 97 V N 6.640 126.607 119.914 0.088 0.000 2.443 97 V HA 0.490 4.407 4.120 -0.338 0.000 0.293 97 V C -0.123 175.801 176.094 -0.285 0.000 1.021 97 V CA -0.406 61.809 62.300 -0.142 0.000 0.848 97 V CB 1.517 33.263 31.823 -0.128 0.000 0.998 97 V HN 0.614 nan 8.190 nan 0.000 0.424 98 I N 4.910 125.262 120.570 -0.364 0.000 2.377 98 I HA 0.496 4.463 4.170 -0.338 0.000 0.293 98 I C -1.040 174.818 176.117 -0.433 0.000 0.987 98 I CA -0.300 60.861 61.300 -0.232 0.000 1.185 98 I CB 1.630 39.593 38.000 -0.062 0.000 1.341 98 I HN 0.420 nan 8.210 nan 0.000 0.455 99 F N 4.435 124.412 119.950 0.045 0.000 2.375 99 F HA 0.380 4.918 4.527 0.018 0.000 0.361 99 F C 0.207 176.084 175.800 0.128 0.000 1.117 99 F CA -0.674 57.377 58.000 0.085 0.000 1.037 99 F CB 1.374 40.494 39.000 0.201 0.000 1.192 99 F HN 0.362 nan 8.300 nan 0.000 0.452 100 Q N 5.501 125.422 119.800 0.203 0.000 2.314 100 Q HA 0.670 4.807 4.340 -0.338 0.000 0.259 100 Q C -1.407 174.719 176.000 0.209 0.000 0.951 100 Q CA -0.450 55.389 55.803 0.060 0.000 0.909 100 Q CB 0.843 29.572 28.738 -0.015 0.000 1.236 100 Q HN 0.502 nan 8.270 nan 0.000 0.444 101 F N 1.712 121.657 119.950 -0.010 0.000 2.744 101 F HA 0.742 5.042 4.527 -0.379 0.000 0.311 101 F C -3.037 172.763 175.800 0.000 0.000 1.144 101 F CA -2.230 55.783 58.000 0.022 0.000 0.938 101 F CB 1.013 40.025 39.000 0.020 0.000 1.292 101 F HN 0.322 nan 8.300 nan 0.000 0.444 102 P HA 0.281 nan 4.420 nan 0.000 0.288 102 P C -0.930 176.459 177.300 0.148 0.000 1.267 102 P CA -0.232 62.907 63.100 0.065 0.000 0.815 102 P CB 2.212 33.976 31.700 0.106 0.000 0.989 103 L N 3.491 124.711 121.223 -0.004 0.000 2.455 103 L HA 0.097 4.234 4.340 -0.338 0.000 0.272 103 L C 0.094 176.926 176.870 -0.064 0.000 1.174 103 L CA 1.039 55.894 54.840 0.024 0.000 0.869 103 L CB -0.299 41.677 42.059 -0.139 0.000 1.130 103 L HN 0.324 nan 8.230 nan 0.000 0.474 104 Q N 4.974 124.765 119.800 -0.015 0.000 2.290 104 Q HA 0.186 4.324 4.340 -0.338 0.000 0.269 104 Q C -1.247 174.769 176.000 0.026 0.000 1.016 104 Q CA -0.642 55.106 55.803 -0.091 0.000 0.754 104 Q CB 1.064 29.813 28.738 0.018 0.000 1.247 104 Q HN 0.761 nan 8.270 nan 0.000 0.451 105 W N 3.130 124.375 121.300 -0.092 0.000 6.562 105 W HA -0.273 4.181 4.660 -0.344 0.000 0.418 105 W C -0.573 176.062 176.519 0.194 0.000 1.645 105 W CA -0.011 57.363 57.345 0.048 0.000 1.086 105 W CB -1.811 27.718 29.460 0.116 0.000 2.865 105 W HN 0.838 nan 8.180 nan 0.000 1.517 106 F N -1.228 118.826 119.950 0.174 0.000 3.079 106 F HA -0.215 4.106 4.527 -0.343 0.000 0.274 106 F C 1.243 177.128 175.800 0.141 0.000 0.940 106 F CA 1.315 59.403 58.000 0.147 0.000 0.932 106 F CB -1.573 37.525 39.000 0.164 0.000 0.891 106 F HN 0.354 nan 8.300 nan 0.000 0.722 107 G N -1.590 107.337 108.800 0.212 0.000 2.731 107 G HA2 0.576 4.333 3.960 -0.338 0.000 0.309 107 G HA3 0.576 4.333 3.960 -0.338 0.000 0.309 107 G C -1.163 173.794 174.900 0.094 0.000 1.273 107 G CA -0.340 44.855 45.100 0.158 0.000 0.798 107 G HN 0.051 nan 8.290 nan 0.000 0.509 108 V N 2.036 121.916 119.914 -0.056 0.000 2.732 108 V HA 0.381 4.298 4.120 -0.338 0.000 0.297 108 V C -1.717 174.296 176.094 -0.136 0.000 1.060 108 V CA -0.944 61.159 62.300 -0.329 0.000 1.038 108 V CB 1.493 33.074 31.823 -0.403 0.000 1.003 108 V HN 0.516 nan 8.190 nan 0.000 0.481 109 P HA 0.105 nan 4.420 nan 0.000 0.268 109 P C 0.443 177.732 177.300 -0.018 0.000 1.208 109 P CA 0.140 63.235 63.100 -0.010 0.000 0.777 109 P CB 0.575 32.293 31.700 0.029 0.000 0.875 110 A N 2.989 125.825 122.820 0.028 0.000 1.948 110 A HA -0.225 3.892 4.320 -0.338 0.000 0.220 110 A C 2.011 179.596 177.584 0.002 0.000 1.177 110 A CA 1.669 53.719 52.037 0.020 0.000 0.636 110 A CB -1.535 17.485 19.000 0.033 0.000 0.815 110 A HN 0.676 nan 8.150 nan 0.000 0.449 111 I N -1.084 119.467 120.570 -0.031 0.000 2.493 111 I HA -0.144 3.823 4.170 -0.338 0.000 0.254 111 I C 2.186 178.295 176.117 -0.013 0.000 1.160 111 I CA 0.911 62.189 61.300 -0.037 0.000 1.445 111 I CB 0.014 37.883 38.000 -0.219 0.000 1.086 111 I HN 0.422 nan 8.210 nan 0.000 0.433 112 L N 0.285 121.444 121.223 -0.107 0.000 2.162 112 L HA -0.145 3.993 4.340 -0.338 0.000 0.205 112 L C 2.397 179.166 176.870 -0.168 0.000 1.086 112 L CA 0.966 55.660 54.840 -0.243 0.000 0.778 112 L CB -0.281 41.555 42.059 -0.370 0.000 0.928 112 L HN 0.132 nan 8.230 nan 0.000 0.446 113 K N 0.537 120.927 120.400 -0.017 0.000 2.097 113 K HA -0.100 4.017 4.320 -0.338 0.000 0.206 113 K C 1.779 178.455 176.600 0.128 0.000 1.049 113 K CA 1.643 58.004 56.287 0.123 0.000 0.933 113 K CB -0.761 31.777 32.500 0.062 0.000 0.717 113 K HN 0.303 nan 8.250 nan 0.000 0.442 114 G N -0.827 108.041 108.800 0.114 0.000 2.448 114 G HA2 -0.232 3.526 3.960 -0.338 0.000 0.218 114 G HA3 -0.232 3.526 3.960 -0.338 0.000 0.218 114 G C 1.431 176.503 174.900 0.287 0.000 1.135 114 G CA 0.543 45.738 45.100 0.160 0.000 0.784 114 G HN 0.503 nan 8.290 nan 0.000 0.543 115 W N 0.790 122.114 121.300 0.040 0.000 2.381 115 W HA 0.087 4.511 4.660 -0.394 0.000 0.301 115 W C 2.015 178.437 176.519 -0.162 0.000 1.205 115 W CA 0.941 58.214 57.345 -0.121 0.000 1.285 115 W CB -0.200 28.898 29.460 -0.603 0.000 1.133 115 W HN 0.121 nan 8.180 nan 0.000 0.521 116 F N 1.194 121.135 119.950 -0.014 0.000 2.102 116 F HA -0.162 4.146 4.527 -0.365 0.000 0.298 116 F C 2.317 178.001 175.800 -0.194 0.000 1.105 116 F CA 2.104 59.867 58.000 -0.394 0.000 1.239 116 F CB -1.240 37.530 39.000 -0.382 0.000 0.991 116 F HN -0.043 nan 8.300 nan 0.000 0.474 117 E N -0.267 120.008 120.200 0.124 0.000 2.077 117 E HA -0.185 3.962 4.350 -0.338 0.000 0.193 117 E C 2.318 178.986 176.600 0.114 0.000 0.989 117 E CA 1.074 57.526 56.400 0.087 0.000 0.800 117 E CB -0.181 29.524 29.700 0.008 0.000 0.746 117 E HN 0.368 nan 8.360 nan 0.000 0.452 118 R N 0.217 120.777 120.500 0.100 0.000 2.127 118 R HA 0.008 4.145 4.340 -0.338 0.000 0.217 118 R C 2.285 178.653 176.300 0.113 0.000 1.074 118 R CA 0.673 56.862 56.100 0.150 0.000 0.991 118 R CB 0.128 30.520 30.300 0.154 0.000 0.895 118 R HN 0.085 nan 8.270 nan 0.000 0.450 119 V N 0.140 120.032 119.914 -0.036 0.000 2.500 119 V HA -0.031 3.886 4.120 -0.338 0.000 0.243 119 V C 0.730 177.033 176.094 0.349 0.000 1.039 119 V CA 0.810 63.070 62.300 -0.067 0.000 1.053 119 V CB -0.208 31.213 31.823 -0.669 0.000 0.695 119 V HN 0.040 nan 8.190 nan 0.000 0.463 120 F N 2.060 122.094 119.950 0.139 0.000 2.678 120 F HA 0.301 4.587 4.527 -0.402 0.000 0.358 120 F C 0.480 176.469 175.800 0.316 0.000 1.256 120 F CA -1.207 56.987 58.000 0.324 0.000 1.278 120 F CB -1.091 38.113 39.000 0.340 0.000 1.681 120 F HN -0.036 nan 8.300 nan 0.000 0.661 121 I N 0.569 121.361 120.570 0.371 0.000 2.662 121 I HA 0.183 4.150 4.170 -0.338 0.000 0.291 121 I C 1.315 177.322 176.117 -0.184 0.000 1.046 121 I CA -0.442 60.940 61.300 0.136 0.000 1.361 121 I CB 0.586 38.572 38.000 -0.023 0.000 1.429 121 I HN 0.349 nan 8.210 nan 0.000 0.558 122 G N 2.708 111.278 108.800 -0.382 0.000 2.559 122 G HA2 0.157 3.915 3.960 -0.338 0.000 0.235 122 G HA3 0.157 3.915 3.960 -0.338 0.000 0.235 122 G C 0.689 175.171 174.900 -0.696 0.000 1.266 122 G CA 0.581 45.075 45.100 -1.010 0.000 0.847 122 G HN 0.882 nan 8.290 nan 0.000 0.583 123 E N 0.154 119.887 120.200 -0.778 0.000 4.795 123 E HA -0.344 3.803 4.350 -0.338 0.000 0.162 123 E C 1.240 177.556 176.600 -0.474 0.000 1.142 123 E CA 2.231 58.363 56.400 -0.447 0.000 2.419 123 E CB -1.760 27.857 29.700 -0.138 0.000 1.740 123 E HN 0.642 nan 8.360 nan 0.000 0.493 124 F N 0.726 120.160 119.950 -0.859 0.000 2.098 124 F HA 0.276 4.599 4.527 -0.340 0.000 0.294 124 F C 2.067 177.452 175.800 -0.691 0.000 1.107 124 F CA 2.748 60.207 58.000 -0.901 0.000 1.234 124 F CB -0.648 37.559 39.000 -1.322 0.000 1.002 124 F HN 0.211 nan 8.300 nan 0.000 0.472 125 A N -1.688 120.546 122.820 -0.977 0.000 2.115 125 A HA 0.247 4.365 4.320 -0.338 0.000 0.211 125 A C -0.524 176.509 177.584 -0.918 0.000 1.169 125 A CA 0.700 51.994 52.037 -1.238 0.000 0.787 125 A CB -0.622 18.018 19.000 -0.601 0.000 0.858 125 A HN 0.629 nan 8.150 nan 0.000 0.474 126 Y N -3.970 115.898 120.300 -0.721 0.000 2.656 126 Y HA 0.706 5.053 4.550 -0.338 0.000 0.334 126 Y C -0.955 174.579 175.900 -0.610 0.000 1.179 126 Y CA -1.142 56.541 58.100 -0.695 0.000 1.050 126 Y CB 0.541 38.666 38.460 -0.558 0.000 1.308 126 Y HN -0.181 nan 8.280 nan 0.000 0.456 127 T N 1.596 115.851 114.554 -0.497 0.000 2.952 127 T HA 0.257 4.404 4.350 -0.338 0.000 0.305 127 T C -0.389 174.109 174.700 -0.337 0.000 1.064 127 T CA -0.620 61.199 62.100 -0.469 0.000 1.008 127 T CB 0.798 69.467 68.868 -0.331 0.000 1.078 127 T HN 0.773 nan 8.240 nan 0.000 0.459 128 Y N 0.801 121.108 120.300 0.011 0.000 2.509 128 Y HA 0.085 4.432 4.550 -0.339 0.000 0.293 128 Y C 2.478 178.385 175.900 0.010 0.000 1.133 128 Y CA 0.352 58.465 58.100 0.021 0.000 1.283 128 Y CB -0.008 38.539 38.460 0.146 0.000 1.001 128 Y HN 0.775 nan 8.280 nan 0.000 0.555 129 A N -0.028 122.854 122.820 0.103 0.000 2.123 129 A HA 0.464 4.581 4.320 -0.338 0.000 0.214 129 A C 1.365 178.947 177.584 -0.004 0.000 1.152 129 A CA 0.780 52.865 52.037 0.081 0.000 0.728 129 A CB -0.172 18.865 19.000 0.061 0.000 0.814 129 A HN 0.207 nan 8.150 nan 0.000 0.464 130 A N -0.088 122.671 122.820 -0.102 0.000 3.370 130 A HA 0.622 4.740 4.320 -0.338 0.000 0.295 130 A C -0.029 177.381 177.584 -0.291 0.000 1.030 130 A CA -0.473 51.470 52.037 -0.156 0.000 0.883 130 A CB -0.232 18.663 19.000 -0.174 0.000 1.191 130 A HN 0.307 nan 8.150 nan 0.000 0.507 131 M N 0.450 119.887 119.600 -0.271 0.000 2.202 131 M HA 0.387 4.664 4.480 -0.338 0.000 0.316 131 M C 0.794 176.850 176.300 -0.406 0.000 1.138 131 M CA 0.160 55.153 55.300 -0.512 0.000 1.151 131 M CB 0.043 32.464 32.600 -0.298 0.000 1.422 131 M HN 0.648 nan 8.290 nan 0.000 0.471 132 Y N 0.161 120.090 120.300 -0.618 0.000 2.790 132 Y HA -0.467 3.875 4.550 -0.345 0.000 0.466 132 Y C 1.712 177.254 175.900 -0.596 0.000 1.130 132 Y CA 2.140 59.856 58.100 -0.640 0.000 2.703 132 Y CB -1.653 36.539 38.460 -0.446 0.000 1.159 132 Y HN 0.879 nan 8.280 nan 0.000 0.625 133 D N 0.426 120.682 120.400 -0.241 0.000 2.357 133 D HA -0.135 4.302 4.640 -0.338 0.000 0.216 133 D C 0.798 177.033 176.300 -0.108 0.000 0.973 133 D CA 2.087 56.013 54.000 -0.123 0.000 0.912 133 D CB -0.473 40.370 40.800 0.072 0.000 0.900 133 D HN 0.639 nan 8.370 nan 0.000 0.501 134 K N -0.022 120.291 120.400 -0.145 0.000 2.440 134 K HA 0.342 4.459 4.320 -0.338 0.000 0.206 134 K C 1.059 177.520 176.600 -0.232 0.000 1.025 134 K CA -0.069 56.135 56.287 -0.138 0.000 1.135 134 K CB 1.257 33.702 32.500 -0.092 0.000 0.856 134 K HN 0.145 nan 8.250 nan 0.000 0.502 135 G N 1.758 110.356 108.800 -0.337 0.000 2.684 135 G HA2 0.046 3.803 3.960 -0.338 0.000 0.255 135 G HA3 0.046 3.803 3.960 -0.338 0.000 0.255 135 G C -1.788 172.842 174.900 -0.450 0.000 1.219 135 G CA -1.109 43.709 45.100 -0.470 0.000 0.901 135 G HN -0.104 nan 8.290 nan 0.000 0.548 136 P HA -0.042 nan 4.420 nan 0.000 0.219 136 P C 0.722 177.758 177.300 -0.441 0.000 1.146 136 P CA 0.923 63.655 63.100 -0.613 0.000 0.808 136 P CB 0.087 31.225 31.700 -0.936 0.000 0.779 137 F N -0.502 119.132 119.950 -0.528 0.000 2.660 137 F HA 0.238 4.549 4.527 -0.360 0.000 0.297 137 F C 1.756 177.307 175.800 -0.416 0.000 1.132 137 F CA -0.845 56.784 58.000 -0.619 0.000 1.372 137 F CB -1.090 37.169 39.000 -1.236 0.000 1.003 137 F HN -0.059 nan 8.300 nan 0.000 0.524 138 R N -1.187 119.244 120.500 -0.114 0.000 2.241 138 R HA -0.063 4.074 4.340 -0.338 0.000 0.224 138 R C 1.022 177.346 176.300 0.040 0.000 1.101 138 R CA 1.512 57.587 56.100 -0.041 0.000 0.995 138 R CB -0.740 29.521 30.300 -0.065 0.000 0.870 138 R HN 0.052 nan 8.270 nan 0.000 0.463 139 S N -0.223 115.513 115.700 0.060 0.000 2.556 139 S HA 0.156 4.423 4.470 -0.338 0.000 0.216 139 S C -0.172 174.576 174.600 0.246 0.000 0.970 139 S CA -0.144 58.139 58.200 0.139 0.000 0.912 139 S CB 0.260 63.533 63.200 0.122 0.000 0.790 139 S HN 0.295 nan 8.310 nan 0.000 0.504 140 K N 1.268 121.791 120.400 0.205 0.000 2.185 140 K HA 0.521 4.638 4.320 -0.338 0.000 0.240 140 K C -0.598 176.280 176.600 0.463 0.000 0.983 140 K CA -0.658 55.846 56.287 0.361 0.000 0.873 140 K CB 1.323 33.940 32.500 0.196 0.000 1.118 140 K HN -0.059 nan 8.250 nan 0.000 0.441 141 K N 0.626 121.341 120.400 0.525 0.000 2.378 141 K HA 0.600 4.717 4.320 -0.338 0.000 0.252 141 K C -1.331 175.449 176.600 0.300 0.000 0.931 141 K CA -0.789 55.706 56.287 0.345 0.000 0.794 141 K CB 2.207 34.733 32.500 0.043 0.000 1.181 141 K HN 0.663 nan 8.250 nan 0.000 0.425 142 A N 1.835 124.720 122.820 0.108 0.000 2.380 142 A HA 0.809 4.927 4.320 -0.338 0.000 0.315 142 A C -1.093 176.543 177.584 0.087 0.000 1.101 142 A CA -0.692 51.301 52.037 -0.073 0.000 0.771 142 A CB 1.342 20.046 19.000 -0.494 0.000 1.287 142 A HN 0.366 nan 8.150 nan 0.000 0.436 143 V N 1.670 121.674 119.914 0.149 0.000 2.808 143 V HA 0.428 4.345 4.120 -0.338 0.000 0.308 143 V C -0.705 175.533 176.094 0.240 0.000 1.099 143 V CA -0.385 62.022 62.300 0.178 0.000 0.920 143 V CB 1.680 33.617 31.823 0.191 0.000 1.014 143 V HN 0.787 nan 8.190 nan 0.000 0.425 144 L N 2.701 124.026 121.223 0.169 0.000 2.282 144 L HA 0.641 4.778 4.340 -0.338 0.000 0.288 144 L C 0.206 177.004 176.870 -0.120 0.000 1.033 144 L CA -0.160 54.762 54.840 0.137 0.000 0.807 144 L CB 1.822 43.962 42.059 0.135 0.000 1.209 144 L HN 0.708 nan 8.230 nan 0.000 0.423 145 S N 4.911 120.456 115.700 -0.259 0.000 2.594 145 S HA 0.642 4.910 4.470 -0.338 0.000 0.322 145 S C -0.565 173.644 174.600 -0.651 0.000 1.085 145 S CA -0.509 57.375 58.200 -0.527 0.000 1.116 145 S CB 0.109 62.923 63.200 -0.644 0.000 0.979 145 S HN 0.428 nan 8.310 nan 0.000 0.465 146 I N 3.981 124.149 120.570 -0.669 0.000 2.493 146 I HA 0.477 4.444 4.170 -0.338 0.000 0.298 146 I C 0.321 176.129 176.117 -0.514 0.000 0.998 146 I CA -0.785 60.061 61.300 -0.756 0.000 1.137 146 I CB 2.442 40.009 38.000 -0.721 0.000 1.310 146 I HN 0.568 nan 8.210 nan 0.000 0.445 147 T N 0.350 114.669 114.554 -0.391 0.000 2.885 147 T HA 0.652 4.799 4.350 -0.338 0.000 0.285 147 T C -0.465 174.107 174.700 -0.213 0.000 1.019 147 T CA -0.688 61.264 62.100 -0.246 0.000 1.010 147 T CB 2.200 71.011 68.868 -0.095 0.000 1.022 147 T HN 0.650 nan 8.240 nan 0.000 0.466 148 T N -0.246 114.210 114.554 -0.162 0.000 2.865 148 T HA 0.664 4.811 4.350 -0.338 0.000 0.294 148 T C 1.184 175.881 174.700 -0.006 0.000 1.119 148 T CA 0.081 62.131 62.100 -0.084 0.000 1.007 148 T CB 1.325 70.173 68.868 -0.033 0.000 1.225 148 T HN 0.824 nan 8.240 nan 0.000 0.515 149 G N 0.723 109.530 108.800 0.013 0.000 2.447 149 G HA2 0.359 4.116 3.960 -0.338 0.000 0.211 149 G HA3 0.359 4.116 3.960 -0.338 0.000 0.211 149 G C 0.834 175.823 174.900 0.148 0.000 1.184 149 G CA 0.448 45.566 45.100 0.029 0.000 0.813 149 G HN 0.980 nan 8.290 nan 0.000 0.540 150 G N 0.647 109.583 108.800 0.227 0.000 2.491 150 G HA2 0.390 4.148 3.960 -0.338 0.000 0.242 150 G HA3 0.390 4.148 3.960 -0.338 0.000 0.242 150 G C 0.574 175.674 174.900 0.334 0.000 1.266 150 G CA 0.573 45.843 45.100 0.284 0.000 0.844 150 G HN 0.722 nan 8.290 nan 0.000 0.571 151 S N 0.731 116.529 115.700 0.163 0.000 2.600 151 S HA 0.363 4.630 4.470 -0.338 0.000 0.265 151 S C 1.773 176.330 174.600 -0.071 0.000 1.325 151 S CA 0.074 58.320 58.200 0.076 0.000 1.002 151 S CB 1.381 64.573 63.200 -0.014 0.000 0.921 151 S HN 1.001 nan 8.310 nan 0.000 0.554 152 G N 0.909 109.466 108.800 -0.406 0.000 2.450 152 G HA2 -0.215 3.542 3.960 -0.338 0.000 0.220 152 G HA3 -0.215 3.542 3.960 -0.338 0.000 0.220 152 G C 1.639 176.303 174.900 -0.394 0.000 1.130 152 G CA 0.961 45.469 45.100 -0.987 0.000 0.760 152 G HN 1.036 nan 8.290 nan 0.000 0.557 153 S N 0.477 116.048 115.700 -0.215 0.000 2.382 153 S HA -0.076 4.192 4.470 -0.338 0.000 0.228 153 S C 2.349 176.869 174.600 -0.132 0.000 1.027 153 S CA 1.416 59.534 58.200 -0.136 0.000 0.991 153 S CB -0.395 62.740 63.200 -0.108 0.000 0.823 153 S HN 0.336 nan 8.310 nan 0.000 0.469 154 M N -0.280 119.216 119.600 -0.174 0.000 2.346 154 M HA -0.026 4.251 4.480 -0.338 0.000 0.263 154 M C 0.915 177.045 176.300 -0.283 0.000 1.064 154 M CA 1.419 56.545 55.300 -0.290 0.000 1.083 154 M CB -0.392 31.971 32.600 -0.395 0.000 1.399 154 M HN 0.369 nan 8.290 nan 0.000 0.435 155 Y N -0.642 119.662 120.300 0.006 0.000 2.485 155 Y HA 0.182 4.535 4.550 -0.329 0.000 0.260 155 Y C 1.524 177.441 175.900 0.028 0.000 1.173 155 Y CA -0.691 57.459 58.100 0.084 0.000 1.252 155 Y CB -0.145 38.400 38.460 0.141 0.000 1.123 155 Y HN 0.101 nan 8.280 nan 0.000 0.524 156 S N -0.881 114.863 115.700 0.074 0.000 2.661 156 S HA 0.160 4.427 4.470 -0.338 0.000 0.265 156 S C 1.314 175.942 174.600 0.047 0.000 1.225 156 S CA -0.611 57.617 58.200 0.046 0.000 0.986 156 S CB 0.542 63.737 63.200 -0.008 0.000 1.008 156 S HN 0.311 nan 8.310 nan 0.000 0.565 157 L N 0.553 121.797 121.223 0.035 0.000 2.127 157 L HA -0.144 3.993 4.340 -0.338 0.000 0.211 157 L C 2.155 179.029 176.870 0.008 0.000 1.089 157 L CA 1.262 56.118 54.840 0.027 0.000 0.757 157 L CB -0.669 41.404 42.059 0.022 0.000 0.899 157 L HN 0.746 nan 8.230 nan 0.000 0.434 158 Q N 0.080 119.877 119.800 -0.006 0.000 2.198 158 Q HA 0.227 4.365 4.340 -0.338 0.000 0.209 158 Q C 0.666 176.640 176.000 -0.043 0.000 0.848 158 Q CA 0.165 55.954 55.803 -0.022 0.000 0.974 158 Q CB 0.056 28.779 28.738 -0.024 0.000 1.115 158 Q HN 0.243 nan 8.270 nan 0.000 0.494 159 G N 1.521 110.293 108.800 -0.047 0.000 2.476 159 G HA2 0.376 4.133 3.960 -0.338 0.000 0.269 159 G HA3 0.376 4.133 3.960 -0.338 0.000 0.269 159 G C 0.883 175.714 174.900 -0.115 0.000 1.195 159 G CA -0.629 44.412 45.100 -0.098 0.000 0.843 159 G HN 0.162 nan 8.290 nan 0.000 0.545 160 I N -0.495 119.961 120.570 -0.191 0.000 2.335 160 I HA -0.153 3.815 4.170 -0.338 0.000 0.251 160 I C 1.977 178.012 176.117 -0.135 0.000 1.129 160 I CA 1.183 62.373 61.300 -0.184 0.000 1.402 160 I CB -0.720 37.131 38.000 -0.249 0.000 1.069 160 I HN 0.425 nan 8.210 nan 0.000 0.424 161 H N 1.389 120.379 119.070 -0.133 0.000 2.502 161 H HA 0.361 4.716 4.556 -0.335 0.000 0.283 161 H C 1.508 176.815 175.328 -0.035 0.000 1.015 161 H CA 0.413 56.392 56.048 -0.115 0.000 1.298 161 H CB -0.487 29.109 29.762 -0.277 0.000 1.411 161 H HN 0.507 nan 8.280 nan 0.000 0.556 162 G N 0.636 109.494 108.800 0.097 0.000 2.655 162 G HA2 -0.224 3.533 3.960 -0.338 0.000 0.680 162 G HA3 -0.224 3.533 3.960 -0.338 0.000 0.680 162 G C -0.975 174.036 174.900 0.184 0.000 1.302 162 G CA -0.323 44.837 45.100 0.100 0.000 0.872 162 G HN 0.326 nan 8.290 nan 0.000 0.540 163 D N -0.112 120.372 120.400 0.141 0.000 2.412 163 D HA 0.299 4.736 4.640 -0.338 0.000 0.257 163 D C 1.677 178.111 176.300 0.224 0.000 1.217 163 D CA 0.201 54.298 54.000 0.161 0.000 0.897 163 D CB 0.899 41.755 40.800 0.093 0.000 1.132 163 D HN 0.576 nan 8.370 nan 0.000 0.493 164 M N 4.269 124.035 119.600 0.276 0.000 2.267 164 M HA -0.149 4.128 4.480 -0.338 0.000 0.263 164 M C 1.147 177.550 176.300 0.172 0.000 1.063 164 M CA 1.451 56.895 55.300 0.241 0.000 1.090 164 M CB -0.296 32.425 32.600 0.201 0.000 1.392 164 M HN 0.396 nan 8.290 nan 0.000 0.422 165 N N -0.449 118.343 118.700 0.153 0.000 2.223 165 N HA -0.125 4.412 4.740 -0.338 0.000 0.185 165 N C 1.643 177.258 175.510 0.175 0.000 1.016 165 N CA 1.704 54.840 53.050 0.143 0.000 0.863 165 N CB -0.202 38.348 38.487 0.105 0.000 0.983 165 N HN 0.336 nan 8.380 nan 0.000 0.429 166 V N 1.739 121.743 119.914 0.151 0.000 2.453 166 V HA -0.123 3.794 4.120 -0.338 0.000 0.247 166 V C 2.264 178.484 176.094 0.210 0.000 1.048 166 V CA 0.994 63.382 62.300 0.147 0.000 1.049 166 V CB -0.252 31.623 31.823 0.086 0.000 0.672 166 V HN 0.202 nan 8.190 nan 0.000 0.457 167 I N -0.355 120.339 120.570 0.207 0.000 2.315 167 I HA -0.234 3.734 4.170 -0.338 0.000 0.248 167 I C 2.242 178.481 176.117 0.203 0.000 1.117 167 I CA 1.523 62.954 61.300 0.219 0.000 1.404 167 I CB -0.274 37.878 38.000 0.252 0.000 1.071 167 I HN 0.258 nan 8.210 nan 0.000 0.419 168 L N -0.399 120.942 121.223 0.196 0.000 2.156 168 L HA -0.203 3.935 4.340 -0.338 0.000 0.208 168 L C 2.487 179.485 176.870 0.213 0.000 1.095 168 L CA 1.003 55.949 54.840 0.176 0.000 0.770 168 L CB -0.686 41.465 42.059 0.153 0.000 0.914 168 L HN 0.535 nan 8.230 nan 0.000 0.439 169 W N 2.968 124.326 121.300 0.097 0.000 2.302 169 W HA -0.216 4.270 4.660 -0.289 0.000 0.320 169 W C -0.721 175.852 176.519 0.090 0.000 1.241 169 W CA 2.056 59.469 57.345 0.115 0.000 1.264 169 W CB -1.615 27.902 29.460 0.095 0.000 1.154 169 W HN 0.121 nan 8.180 nan 0.000 0.483 170 P HA -0.205 nan 4.420 nan 0.000 0.216 170 P C 1.515 178.681 177.300 -0.223 0.000 1.150 170 P CA 2.223 65.252 63.100 -0.117 0.000 0.843 170 P CB -0.225 31.495 31.700 0.034 0.000 0.787 171 I N -1.050 119.430 120.570 -0.150 0.000 2.206 171 I HA -0.178 3.789 4.170 -0.338 0.000 0.239 171 I C 2.535 178.522 176.117 -0.217 0.000 1.078 171 I CA 1.565 62.738 61.300 -0.211 0.000 1.367 171 I CB -1.213 36.715 38.000 -0.119 0.000 1.078 171 I HN -0.098 nan 8.210 nan 0.000 0.413 172 Q N -0.450 119.285 119.800 -0.109 0.000 2.079 172 Q HA -0.166 3.971 4.340 -0.338 0.000 0.200 172 Q C 2.392 178.287 176.000 -0.176 0.000 0.974 172 Q CA 1.931 57.717 55.803 -0.028 0.000 0.840 172 Q CB -0.312 28.530 28.738 0.174 0.000 0.898 172 Q HN 0.480 nan 8.270 nan 0.000 0.430 173 S N -0.121 115.332 115.700 -0.412 0.000 2.371 173 S HA -0.011 4.257 4.470 -0.338 0.000 0.219 173 S C 1.997 176.367 174.600 -0.382 0.000 1.040 173 S CA 0.938 58.722 58.200 -0.693 0.000 0.958 173 S CB -0.415 61.820 63.200 -1.609 0.000 0.860 173 S HN 0.457 nan 8.310 nan 0.000 0.487 174 G N 1.441 109.961 108.800 -0.466 0.000 2.418 174 G HA2 -0.047 3.710 3.960 -0.338 0.000 0.217 174 G HA3 -0.047 3.710 3.960 -0.338 0.000 0.217 174 G C 1.368 176.102 174.900 -0.276 0.000 1.158 174 G CA 1.042 45.955 45.100 -0.312 0.000 0.771 174 G HN 0.557 nan 8.290 nan 0.000 0.545 175 I N -0.327 120.076 120.570 -0.278 0.000 2.499 175 I HA 0.112 4.079 4.170 -0.338 0.000 0.243 175 I C 2.626 178.754 176.117 0.017 0.000 1.085 175 I CA 0.222 61.370 61.300 -0.253 0.000 1.422 175 I CB -0.288 37.333 38.000 -0.632 0.000 1.165 175 I HN 0.059 nan 8.210 nan 0.000 0.440 176 L N 0.102 121.324 121.223 -0.003 0.000 2.007 176 L HA -0.203 3.934 4.340 -0.338 0.000 0.205 176 L C 2.798 179.854 176.870 0.308 0.000 1.073 176 L CA 1.622 56.618 54.840 0.260 0.000 0.744 176 L CB -0.950 41.154 42.059 0.076 0.000 0.898 176 L HN 0.298 nan 8.230 nan 0.000 0.435 177 H N -0.177 118.846 119.070 -0.080 0.000 2.423 177 H HA -0.215 4.126 4.556 -0.358 0.000 0.297 177 H C 1.919 177.144 175.328 -0.172 0.000 1.075 177 H CA 1.317 57.251 56.048 -0.191 0.000 1.342 177 H CB -0.205 29.117 29.762 -0.732 0.000 1.395 177 H HN 0.246 nan 8.280 nan 0.000 0.530 178 F N -0.143 119.519 119.950 -0.479 0.000 2.202 178 F HA -0.224 4.087 4.527 -0.360 0.000 0.301 178 F C 1.862 177.231 175.800 -0.719 0.000 1.082 178 F CA 1.366 58.717 58.000 -1.082 0.000 1.313 178 F CB -0.350 38.129 39.000 -0.869 0.000 1.024 178 F HN 0.213 nan 8.300 nan 0.000 0.495 179 C N 0.571 119.627 119.300 -0.406 0.000 2.626 179 C HA 0.428 4.686 4.460 -0.338 0.000 0.266 179 C C 1.969 176.625 174.990 -0.557 0.000 1.317 179 C CA 0.679 59.390 59.018 -0.513 0.000 1.716 179 C CB -0.927 26.629 27.740 -0.308 0.000 1.819 179 C HN 0.882 nan 8.230 nan 0.000 0.578 180 G N -0.348 108.196 108.800 -0.426 0.000 2.201 180 G HA2 -0.206 3.551 3.960 -0.338 0.000 0.212 180 G HA3 -0.206 3.551 3.960 -0.338 0.000 0.212 180 G C 0.014 174.873 174.900 -0.069 0.000 0.994 180 G CA -0.535 44.370 45.100 -0.326 0.000 0.644 180 G HN 0.325 nan 8.290 nan 0.000 0.508 181 F N 2.049 122.041 119.950 0.070 0.000 2.602 181 F HA 0.374 4.805 4.527 -0.159 0.000 0.367 181 F C 1.345 177.280 175.800 0.225 0.000 1.126 181 F CA 0.603 58.711 58.000 0.179 0.000 1.321 181 F CB 0.569 39.706 39.000 0.227 0.000 1.094 181 F HN 0.137 nan 8.300 nan 0.000 0.594 182 Q N 2.208 122.270 119.800 0.436 0.000 2.296 182 Q HA 0.392 4.529 4.340 -0.338 0.000 0.257 182 Q C -1.020 175.156 176.000 0.293 0.000 0.942 182 Q CA -0.597 55.390 55.803 0.307 0.000 0.939 182 Q CB 1.488 30.322 28.738 0.160 0.000 1.198 182 Q HN 0.345 nan 8.270 nan 0.000 0.429 183 V N 5.284 125.381 119.914 0.304 0.000 2.383 183 V HA 0.278 4.195 4.120 -0.338 0.000 0.275 183 V C 0.216 176.428 176.094 0.196 0.000 1.036 183 V CA -0.475 61.981 62.300 0.260 0.000 0.889 183 V CB 0.473 32.502 31.823 0.342 0.000 0.985 183 V HN 0.648 nan 8.190 nan 0.000 0.459 184 L N 3.051 124.357 121.223 0.139 0.000 2.454 184 L HA 0.453 4.590 4.340 -0.338 0.000 0.256 184 L C 0.780 177.709 176.870 0.097 0.000 1.136 184 L CA -0.760 54.141 54.840 0.102 0.000 0.804 184 L CB 0.491 42.605 42.059 0.091 0.000 1.181 184 L HN 0.567 nan 8.230 nan 0.000 0.469 185 E N 2.249 122.495 120.200 0.076 0.000 2.465 185 E HA 0.041 4.188 4.350 -0.338 0.000 0.260 185 E C -2.183 174.449 176.600 0.054 0.000 0.980 185 E CA -1.354 55.082 56.400 0.059 0.000 0.927 185 E CB -0.024 29.707 29.700 0.051 0.000 0.934 185 E HN 0.292 nan 8.360 nan 0.000 0.459 186 P HA -0.007 nan 4.420 nan 0.000 0.274 186 P C -0.856 176.381 177.300 -0.105 0.000 1.231 186 P CA -0.320 62.758 63.100 -0.036 0.000 0.790 186 P CB 0.789 32.460 31.700 -0.049 0.000 0.951 187 Q N 1.943 121.605 119.800 -0.229 0.000 2.390 187 Q HA 0.382 4.519 4.340 -0.338 0.000 0.249 187 Q C -1.118 174.641 176.000 -0.403 0.000 0.996 187 Q CA -0.052 55.540 55.803 -0.352 0.000 0.899 187 Q CB -0.303 27.982 28.738 -0.754 0.000 1.216 187 Q HN 0.370 nan 8.270 nan 0.000 0.465 188 L N 3.503 124.520 121.223 -0.344 0.000 2.280 188 L HA 0.516 4.654 4.340 -0.338 0.000 0.287 188 L C -0.050 176.534 176.870 -0.477 0.000 1.023 188 L CA -0.721 53.819 54.840 -0.499 0.000 0.819 188 L CB 1.629 43.343 42.059 -0.575 0.000 1.212 188 L HN 0.626 nan 8.230 nan 0.000 0.420 189 T N -0.139 114.131 114.554 -0.472 0.000 2.963 189 T HA 0.426 4.573 4.350 -0.338 0.000 0.343 189 T C -0.402 174.136 174.700 -0.270 0.000 1.146 189 T CA -0.498 61.429 62.100 -0.288 0.000 1.016 189 T CB -0.049 68.711 68.868 -0.180 0.000 1.046 189 T HN 0.178 nan 8.240 nan 0.000 0.496 190 Y N 2.682 122.930 120.300 -0.086 0.000 2.397 190 Y HA 0.304 4.655 4.550 -0.331 0.000 0.335 190 Y C 1.611 177.490 175.900 -0.034 0.000 1.213 190 Y CA 0.318 58.394 58.100 -0.040 0.000 1.391 190 Y CB 0.691 39.163 38.460 0.021 0.000 1.293 190 Y HN 0.993 nan 8.280 nan 0.000 0.557 191 S N 0.632 116.452 115.700 0.200 0.000 3.317 191 S HA -0.281 3.986 4.470 -0.338 0.000 0.358 191 S C 0.824 175.422 174.600 -0.003 0.000 0.945 191 S CA 0.543 58.818 58.200 0.125 0.000 1.279 191 S CB -1.771 61.550 63.200 0.200 0.000 0.905 191 S HN 0.717 nan 8.310 nan 0.000 0.507 192 I N 1.401 121.908 120.570 -0.105 0.000 2.567 192 I HA 0.109 4.076 4.170 -0.338 0.000 0.257 192 I C 2.089 178.052 176.117 -0.257 0.000 1.184 192 I CA 1.565 62.715 61.300 -0.250 0.000 1.451 192 I CB -0.864 36.922 38.000 -0.356 0.000 1.089 192 I HN 0.636 nan 8.210 nan 0.000 0.441 193 G N -1.104 107.547 108.800 -0.249 0.000 2.744 193 G HA2 -0.138 3.619 3.960 -0.338 0.000 0.211 193 G HA3 -0.138 3.619 3.960 -0.338 0.000 0.211 193 G C 1.141 175.759 174.900 -0.469 0.000 1.143 193 G CA 0.330 45.215 45.100 -0.359 0.000 0.788 193 G HN 0.537 nan 8.290 nan 0.000 0.534 194 H N -0.208 118.822 119.070 -0.067 0.000 2.662 194 H HA 0.187 4.540 4.556 -0.338 0.000 0.268 194 H C -0.039 175.252 175.328 -0.062 0.000 1.152 194 H CA -0.097 55.920 56.048 -0.052 0.000 1.072 194 H CB 0.459 30.201 29.762 -0.033 0.000 1.660 194 H HN 0.044 nan 8.280 nan 0.000 0.584 195 T N 3.650 118.186 114.554 -0.030 0.000 2.806 195 T HA 0.252 4.399 4.350 -0.338 0.000 0.290 195 T C -2.250 172.414 174.700 -0.061 0.000 0.966 195 T CA -1.281 60.784 62.100 -0.059 0.000 1.060 195 T CB 1.832 70.615 68.868 -0.143 0.000 0.927 195 T HN 0.050 nan 8.240 nan 0.000 0.485 196 P HA 0.147 nan 4.420 nan 0.000 0.267 196 P C 0.619 177.902 177.300 -0.029 0.000 1.200 196 P CA -0.191 62.897 63.100 -0.021 0.000 0.772 196 P CB 0.412 32.107 31.700 -0.009 0.000 0.855 197 A N 3.531 126.342 122.820 -0.016 0.000 1.927 197 A HA -0.261 3.856 4.320 -0.338 0.000 0.220 197 A C 1.742 179.331 177.584 0.008 0.000 1.185 197 A CA 2.287 54.321 52.037 -0.004 0.000 0.639 197 A CB -1.228 17.774 19.000 0.005 0.000 0.820 197 A HN 0.713 nan 8.150 nan 0.000 0.451 198 D N -0.107 120.297 120.400 0.008 0.000 2.183 198 D HA 0.044 4.482 4.640 -0.338 0.000 0.203 198 D C 1.900 178.210 176.300 0.017 0.000 0.969 198 D CA 1.179 55.188 54.000 0.016 0.000 0.842 198 D CB -0.552 40.255 40.800 0.012 0.000 0.957 198 D HN 0.430 nan 8.370 nan 0.000 0.484 199 A N 1.294 124.115 122.820 0.002 0.000 1.930 199 A HA -0.120 3.997 4.320 -0.338 0.000 0.217 199 A C 2.355 179.938 177.584 -0.001 0.000 1.175 199 A CA 0.859 52.895 52.037 -0.002 0.000 0.627 199 A CB -0.555 18.434 19.000 -0.018 0.000 0.815 199 A HN 0.082 nan 8.150 nan 0.000 0.443 200 R N -0.447 120.040 120.500 -0.020 0.000 2.115 200 R HA -0.054 4.083 4.340 -0.338 0.000 0.230 200 R C 1.784 178.183 176.300 0.165 0.000 1.111 200 R CA 1.204 57.300 56.100 -0.005 0.000 0.976 200 R CB -0.304 29.960 30.300 -0.060 0.000 0.870 200 R HN 0.465 nan 8.270 nan 0.000 0.445 201 I N 1.190 121.824 120.570 0.107 0.000 2.252 201 I HA -0.233 3.734 4.170 -0.338 0.000 0.245 201 I C 2.242 178.417 176.117 0.097 0.000 1.102 201 I CA 1.360 62.721 61.300 0.103 0.000 1.385 201 I CB -1.086 36.951 38.000 0.061 0.000 1.064 201 I HN 0.198 nan 8.210 nan 0.000 0.414 202 Q N 0.692 120.539 119.800 0.078 0.000 2.079 202 Q HA -0.093 4.044 4.340 -0.338 0.000 0.200 202 Q C 2.394 178.453 176.000 0.099 0.000 0.974 202 Q CA 1.276 57.122 55.803 0.071 0.000 0.840 202 Q CB -0.480 28.288 28.738 0.050 0.000 0.898 202 Q HN 0.500 nan 8.270 nan 0.000 0.430 203 I N 0.918 121.561 120.570 0.123 0.000 2.151 203 I HA -0.313 3.655 4.170 -0.338 0.000 0.243 203 I C 2.390 178.631 176.117 0.208 0.000 1.080 203 I CA 1.196 62.593 61.300 0.162 0.000 1.339 203 I CB -0.356 37.763 38.000 0.198 0.000 1.039 203 I HN 0.122 nan 8.210 nan 0.000 0.409 204 L N -0.026 121.332 121.223 0.225 0.000 2.083 204 L HA -0.204 3.933 4.340 -0.338 0.000 0.209 204 L C 2.617 179.563 176.870 0.127 0.000 1.083 204 L CA 1.159 56.085 54.840 0.144 0.000 0.752 204 L CB -0.581 41.511 42.059 0.056 0.000 0.899 204 L HN 0.243 nan 8.230 nan 0.000 0.433 205 E N 0.124 120.383 120.200 0.099 0.000 2.152 205 E HA -0.116 4.032 4.350 -0.338 0.000 0.192 205 E C 2.183 178.831 176.600 0.079 0.000 0.983 205 E CA 1.194 57.632 56.400 0.064 0.000 0.818 205 E CB -0.278 29.451 29.700 0.048 0.000 0.758 205 E HN 0.486 nan 8.360 nan 0.000 0.467 206 G N 0.025 108.894 108.800 0.115 0.000 2.448 206 G HA2 -0.225 3.533 3.960 -0.338 0.000 0.218 206 G HA3 -0.225 3.533 3.960 -0.338 0.000 0.218 206 G C 1.444 176.465 174.900 0.201 0.000 1.135 206 G CA 0.305 45.480 45.100 0.125 0.000 0.784 206 G HN 0.344 nan 8.290 nan 0.000 0.543 207 W N 1.448 122.734 121.300 -0.025 0.000 2.407 207 W HA -0.025 4.425 4.660 -0.350 0.000 0.305 207 W C 2.275 178.756 176.519 -0.065 0.000 1.196 207 W CA 0.950 58.265 57.345 -0.051 0.000 1.311 207 W CB 0.159 29.576 29.460 -0.072 0.000 1.135 207 W HN 0.157 nan 8.180 nan 0.000 0.514 208 K N 0.232 120.575 120.400 -0.095 0.000 2.147 208 K HA -0.200 3.917 4.320 -0.338 0.000 0.205 208 K C 2.068 178.558 176.600 -0.183 0.000 1.049 208 K CA 0.999 57.133 56.287 -0.255 0.000 0.936 208 K CB -0.345 32.069 32.500 -0.143 0.000 0.722 208 K HN -0.094 nan 8.250 nan 0.000 0.446 209 K N 1.592 121.950 120.400 -0.069 0.000 2.026 209 K HA -0.129 3.989 4.320 -0.338 0.000 0.208 209 K C 2.102 178.676 176.600 -0.043 0.000 1.048 209 K CA 1.229 57.496 56.287 -0.034 0.000 0.929 209 K CB -0.173 32.335 32.500 0.014 0.000 0.713 209 K HN 0.080 nan 8.250 nan 0.000 0.439 210 R N 0.654 121.140 120.500 -0.023 0.000 2.096 210 R HA -0.060 4.077 4.340 -0.338 0.000 0.235 210 R C 2.286 178.521 176.300 -0.109 0.000 1.127 210 R CA 1.093 57.190 56.100 -0.005 0.000 0.968 210 R CB -0.253 30.121 30.300 0.123 0.000 0.861 210 R HN 0.140 nan 8.270 nan 0.000 0.440 211 L N 0.678 121.716 121.223 -0.308 0.000 2.456 211 L HA -0.094 4.043 4.340 -0.338 0.000 0.224 211 L C 1.923 178.679 176.870 -0.191 0.000 1.148 211 L CA 0.956 55.562 54.840 -0.391 0.000 0.825 211 L CB -0.249 41.391 42.059 -0.698 0.000 0.937 211 L HN 0.286 nan 8.230 nan 0.000 0.450 212 E N 0.226 120.367 120.200 -0.099 0.000 2.204 212 E HA -0.109 4.038 4.350 -0.338 0.000 0.194 212 E C 0.762 177.413 176.600 0.084 0.000 0.989 212 E CA 0.718 57.119 56.400 0.001 0.000 0.824 212 E CB 0.118 29.817 29.700 -0.003 0.000 0.756 212 E HN 0.521 nan 8.360 nan 0.000 0.477 213 N N 0.147 118.892 118.700 0.076 0.000 2.305 213 N HA 0.053 4.591 4.740 -0.338 0.000 0.248 213 N C 0.912 176.511 175.510 0.147 0.000 1.290 213 N CA 0.018 53.143 53.050 0.125 0.000 0.873 213 N CB 0.793 39.332 38.487 0.087 0.000 1.261 213 N HN 0.058 nan 8.380 nan 0.000 0.504 214 I N 0.627 121.281 120.570 0.140 0.000 2.151 214 I HA -0.186 3.781 4.170 -0.338 0.000 0.243 214 I C 2.001 178.264 176.117 0.243 0.000 1.080 214 I CA 1.489 62.871 61.300 0.138 0.000 1.339 214 I CB -0.100 37.919 38.000 0.031 0.000 1.039 214 I HN 0.367 nan 8.210 nan 0.000 0.409 215 W N 1.083 122.506 121.300 0.206 0.000 2.468 215 W HA -0.169 4.285 4.660 -0.343 0.000 0.262 215 W C 0.998 177.601 176.519 0.141 0.000 1.241 215 W CA 1.207 58.684 57.345 0.219 0.000 1.232 215 W CB -0.069 29.562 29.460 0.285 0.000 1.124 215 W HN 0.259 nan 8.180 nan 0.000 0.597 216 D N 0.270 120.778 120.400 0.180 0.000 2.349 216 D HA 0.013 4.450 4.640 -0.338 0.000 0.214 216 D C 0.085 176.400 176.300 0.024 0.000 1.063 216 D CA 0.414 54.464 54.000 0.084 0.000 0.847 216 D CB 0.025 40.900 40.800 0.124 0.000 0.933 216 D HN 0.247 nan 8.370 nan 0.000 0.513 217 E N 0.959 121.168 120.200 0.015 0.000 2.404 217 E HA 0.113 4.260 4.350 -0.338 0.000 0.261 217 E C 0.461 177.052 176.600 -0.014 0.000 1.074 217 E CA 0.079 56.487 56.400 0.013 0.000 0.917 217 E CB 0.763 30.482 29.700 0.032 0.000 0.965 217 E HN 0.027 nan 8.360 nan 0.000 0.433 218 T N 0.557 115.116 114.554 0.007 0.000 2.817 218 T HA 0.329 4.477 4.350 -0.338 0.000 0.293 218 T C -2.124 172.590 174.700 0.023 0.000 0.964 218 T CA -1.820 60.287 62.100 0.011 0.000 1.085 218 T CB 1.069 69.951 68.868 0.022 0.000 0.921 218 T HN 0.186 nan 8.240 nan 0.000 0.502 219 P HA 0.249 nan 4.420 nan 0.000 0.273 219 P C 0.143 177.479 177.300 0.061 0.000 1.250 219 P CA -0.725 62.412 63.100 0.062 0.000 0.793 219 P CB 0.810 32.564 31.700 0.089 0.000 1.011 220 L N 0.286 121.536 121.223 0.045 0.000 2.476 220 L HA 0.099 4.237 4.340 -0.338 0.000 0.264 220 L C 0.778 177.554 176.870 -0.155 0.000 1.224 220 L CA -0.289 54.507 54.840 -0.074 0.000 0.821 220 L CB -0.367 41.590 42.059 -0.169 0.000 1.101 220 L HN 0.399 nan 8.230 nan 0.000 0.488 221 Y N 1.322 121.417 120.300 -0.342 0.000 2.326 221 Y HA 0.470 4.820 4.550 -0.333 0.000 0.337 221 Y C -0.922 174.697 175.900 -0.468 0.000 1.023 221 Y CA -0.498 57.441 58.100 -0.269 0.000 1.143 221 Y CB 0.607 38.994 38.460 -0.122 0.000 1.183 221 Y HN 0.178 nan 8.280 nan 0.000 0.485 222 F N 3.701 123.167 119.950 -0.807 0.000 2.563 222 F HA 0.680 5.002 4.527 -0.341 0.000 0.316 222 F C 0.076 175.397 175.800 -0.799 0.000 1.076 222 F CA -1.202 56.469 58.000 -0.548 0.000 0.921 222 F CB 1.498 40.228 39.000 -0.450 0.000 1.209 222 F HN 0.646 nan 8.300 nan 0.000 0.462 223 A N 4.231 126.977 122.820 -0.122 0.000 2.524 223 A HA 0.382 4.499 4.320 -0.338 0.000 0.250 223 A C -2.217 175.460 177.584 0.156 0.000 1.078 223 A CA -1.069 50.986 52.037 0.030 0.000 0.761 223 A CB -0.865 18.258 19.000 0.205 0.000 1.012 223 A HN 0.417 nan 8.150 nan 0.000 0.500 224 P HA 0.024 nan 4.420 nan 0.000 0.269 224 P C 0.902 178.370 177.300 0.279 0.000 1.215 224 P CA 0.313 63.531 63.100 0.197 0.000 0.780 224 P CB 0.851 32.651 31.700 0.167 0.000 0.898 225 S N 0.571 116.411 115.700 0.234 0.000 2.447 225 S HA -0.143 4.124 4.470 -0.338 0.000 0.233 225 S C 1.797 176.572 174.600 0.291 0.000 1.006 225 S CA 1.150 59.520 58.200 0.283 0.000 0.957 225 S CB -1.325 61.970 63.200 0.158 0.000 0.773 225 S HN 0.604 nan 8.310 nan 0.000 0.507 226 S N 1.607 117.415 115.700 0.180 0.000 2.537 226 S HA 0.112 4.379 4.470 -0.338 0.000 0.240 226 S C 1.526 176.164 174.600 0.064 0.000 0.981 226 S CA 0.578 58.845 58.200 0.112 0.000 0.948 226 S CB -0.797 62.450 63.200 0.079 0.000 0.759 226 S HN 0.615 nan 8.310 nan 0.000 0.531 227 L N -0.688 120.559 121.223 0.040 0.000 2.558 227 L HA 0.387 4.524 4.340 -0.338 0.000 0.225 227 L C -0.205 176.401 176.870 -0.439 0.000 1.128 227 L CA -0.015 54.686 54.840 -0.231 0.000 0.868 227 L CB -0.129 41.687 42.059 -0.406 0.000 1.006 227 L HN 0.250 nan 8.230 nan 0.000 0.454 228 F N -0.998 118.954 119.950 0.003 0.000 2.507 228 F HA 0.273 4.600 4.527 -0.333 0.000 0.327 228 F C 0.551 176.363 175.800 0.021 0.000 1.068 228 F CA -1.237 56.775 58.000 0.020 0.000 0.965 228 F CB 0.778 39.814 39.000 0.059 0.000 1.192 228 F HN -0.256 nan 8.300 nan 0.000 0.476 229 D N 2.875 123.376 120.400 0.168 0.000 2.402 229 D HA 0.139 4.577 4.640 -0.338 0.000 0.235 229 D C 0.079 176.367 176.300 -0.020 0.000 1.226 229 D CA 0.072 54.096 54.000 0.039 0.000 0.918 229 D CB 0.385 41.171 40.800 -0.022 0.000 1.043 229 D HN 0.468 nan 8.370 nan 0.000 0.506 230 L N 4.408 125.647 121.223 0.028 0.000 2.697 230 L HA 0.050 4.187 4.340 -0.338 0.000 0.239 230 L C 0.130 176.890 176.870 -0.183 0.000 1.430 230 L CA -0.262 54.595 54.840 0.029 0.000 1.193 230 L CB -1.138 41.000 42.059 0.132 0.000 1.516 230 L HN 0.306 nan 8.230 nan 0.000 0.439 231 N N -2.348 116.000 118.700 -0.588 0.000 2.367 231 N HA 0.207 4.745 4.740 -0.338 0.000 0.278 231 N C 0.152 175.148 175.510 -0.857 0.000 1.117 231 N CA -0.820 51.930 53.050 -0.500 0.000 0.867 231 N CB 0.590 38.976 38.487 -0.168 0.000 1.649 231 N HN -0.172 nan 8.380 nan 0.000 0.479 232 F N 0.800 120.459 119.950 -0.486 0.000 2.063 232 F HA -0.270 4.055 4.527 -0.337 0.000 0.298 232 F C 2.685 178.372 175.800 -0.188 0.000 1.109 232 F CA 2.549 60.395 58.000 -0.255 0.000 1.212 232 F CB -0.411 38.598 39.000 0.016 0.000 0.973 232 F HN 0.813 nan 8.300 nan 0.000 0.480 233 Q N 0.581 120.420 119.800 0.065 0.000 2.234 233 Q HA -0.154 3.984 4.340 -0.338 0.000 0.206 233 Q C 1.716 177.701 176.000 -0.025 0.000 0.980 233 Q CA 1.797 57.617 55.803 0.028 0.000 0.869 233 Q CB -0.758 27.993 28.738 0.021 0.000 0.912 233 Q HN 0.325 nan 8.270 nan 0.000 0.436 234 A N 0.233 122.987 122.820 -0.109 0.000 2.208 234 A HA 0.431 4.548 4.320 -0.338 0.000 0.209 234 A C 1.785 179.324 177.584 -0.075 0.000 1.161 234 A CA 0.528 52.508 52.037 -0.095 0.000 0.782 234 A CB -0.645 18.280 19.000 -0.124 0.000 0.816 234 A HN 0.909 nan 8.150 nan 0.000 0.477 235 G N -1.937 106.800 108.800 -0.105 0.000 2.153 235 G HA2 -0.274 3.484 3.960 -0.338 0.000 0.252 235 G HA3 -0.274 3.484 3.960 -0.338 0.000 0.252 235 G C 0.390 175.392 174.900 0.170 0.000 0.994 235 G CA -0.027 45.106 45.100 0.055 0.000 0.698 235 G HN 0.962 nan 8.290 nan 0.000 0.521 236 F N -2.240 117.726 119.950 0.026 0.000 3.074 236 F HA -0.201 4.127 4.527 -0.332 0.000 0.287 236 F C 1.080 176.982 175.800 0.170 0.000 0.932 236 F CA 0.965 58.999 58.000 0.056 0.000 0.995 236 F CB -1.715 37.273 39.000 -0.021 0.000 0.966 236 F HN 0.394 nan 8.300 nan 0.000 0.721 237 L N -0.211 121.157 121.223 0.241 0.000 2.375 237 L HA 0.501 4.638 4.340 -0.338 0.000 0.268 237 L C 0.899 177.890 176.870 0.201 0.000 1.058 237 L CA -1.097 53.892 54.840 0.248 0.000 0.803 237 L CB 1.023 43.157 42.059 0.127 0.000 1.212 237 L HN 0.093 nan 8.230 nan 0.000 0.451 238 M N 1.357 120.999 119.600 0.069 0.000 2.250 238 M HA 0.020 4.298 4.480 -0.338 0.000 0.337 238 M C 0.021 176.240 176.300 -0.135 0.000 1.161 238 M CA 0.438 55.580 55.300 -0.263 0.000 1.088 238 M CB 0.289 32.676 32.600 -0.355 0.000 1.639 238 M HN 0.387 nan 8.290 nan 0.000 0.447 239 K N 2.730 123.035 120.400 -0.158 0.000 2.401 239 K HA -0.028 4.089 4.320 -0.338 0.000 0.278 239 K C 0.865 177.416 176.600 -0.082 0.000 1.018 239 K CA -0.033 56.202 56.287 -0.086 0.000 0.981 239 K CB 0.631 33.086 32.500 -0.074 0.000 0.933 239 K HN 0.542 nan 8.250 nan 0.000 0.477 240 K N 2.914 123.283 120.400 -0.051 0.000 2.044 240 K HA -0.287 3.831 4.320 -0.338 0.000 0.210 240 K C 1.030 177.604 176.600 -0.045 0.000 1.049 240 K CA 2.205 58.467 56.287 -0.042 0.000 0.927 240 K CB 0.110 32.594 32.500 -0.026 0.000 0.713 240 K HN 0.547 nan 8.250 nan 0.000 0.443 241 E N 0.202 120.377 120.200 -0.041 0.000 2.086 241 E HA -0.216 3.932 4.350 -0.338 0.000 0.200 241 E C 1.996 178.568 176.600 -0.047 0.000 1.012 241 E CA 1.857 58.235 56.400 -0.037 0.000 0.812 241 E CB -0.269 29.412 29.700 -0.031 0.000 0.743 241 E HN 0.118 nan 8.360 nan 0.000 0.453 242 V N 0.746 120.618 119.914 -0.071 0.000 2.358 242 V HA -0.276 3.641 4.120 -0.338 0.000 0.246 242 V C 2.492 178.533 176.094 -0.088 0.000 1.047 242 V CA 1.994 64.239 62.300 -0.091 0.000 1.035 242 V CB -0.588 31.144 31.823 -0.152 0.000 0.658 242 V HN 0.239 nan 8.190 nan 0.000 0.452 243 Q N -0.131 119.614 119.800 -0.091 0.000 2.096 243 Q HA -0.257 3.880 4.340 -0.338 0.000 0.204 243 Q C 1.986 177.960 176.000 -0.045 0.000 0.982 243 Q CA 2.181 57.941 55.803 -0.072 0.000 0.850 243 Q CB -0.086 28.615 28.738 -0.060 0.000 0.901 243 Q HN 0.677 nan 8.270 nan 0.000 0.422 244 D N 0.076 120.454 120.400 -0.037 0.000 2.097 244 D HA -0.148 4.289 4.640 -0.338 0.000 0.197 244 D C 1.594 177.880 176.300 -0.023 0.000 0.984 244 D CA 1.152 55.136 54.000 -0.026 0.000 0.826 244 D CB -0.228 40.559 40.800 -0.022 0.000 0.973 244 D HN 0.412 nan 8.370 nan 0.000 0.460 245 E N 0.646 120.830 120.200 -0.026 0.000 2.209 245 E HA -0.161 3.986 4.350 -0.338 0.000 0.196 245 E C 1.645 178.236 176.600 -0.016 0.000 0.993 245 E CA 0.687 57.075 56.400 -0.019 0.000 0.819 245 E CB 0.063 29.751 29.700 -0.021 0.000 0.745 245 E HN 0.255 nan 8.360 nan 0.000 0.477 246 E N 0.645 120.832 120.200 -0.021 0.000 2.371 246 E HA -0.046 4.101 4.350 -0.338 0.000 0.194 246 E C 1.468 178.063 176.600 -0.008 0.000 1.012 246 E CA 0.388 56.781 56.400 -0.012 0.000 0.860 246 E CB 0.074 29.762 29.700 -0.021 0.000 0.811 246 E HN 0.240 nan 8.360 nan 0.000 0.502 247 K N 0.862 121.254 120.400 -0.013 0.000 2.360 247 K HA -0.031 4.087 4.320 -0.338 0.000 0.201 247 K C 1.064 177.656 176.600 -0.013 0.000 1.046 247 K CA 0.708 56.988 56.287 -0.012 0.000 0.945 247 K CB 0.097 32.589 32.500 -0.013 0.000 0.750 247 K HN 0.054 nan 8.250 nan 0.000 0.464 248 N N 0.572 119.266 118.700 -0.011 0.000 2.205 248 N HA 0.010 4.547 4.740 -0.338 0.000 0.201 248 N C -0.364 175.139 175.510 -0.011 0.000 1.128 248 N CA 0.199 53.242 53.050 -0.012 0.000 0.867 248 N CB 0.566 39.047 38.487 -0.009 0.000 0.996 248 N HN -0.018 nan 8.380 nan 0.000 0.503 249 K N 1.246 121.644 120.400 -0.003 0.000 2.174 249 K HA 0.152 4.269 4.320 -0.338 0.000 0.275 249 K C 1.158 177.747 176.600 -0.018 0.000 1.015 249 K CA -0.406 55.888 56.287 0.012 0.000 0.933 249 K CB 2.068 34.590 32.500 0.036 0.000 1.025 249 K HN -0.190 nan 8.250 nan 0.000 0.463 250 K N 1.783 122.157 120.400 -0.043 0.000 2.031 250 K HA 0.049 4.166 4.320 -0.338 0.000 0.205 250 K C 0.270 176.683 176.600 -0.311 0.000 1.049 250 K CA 1.182 57.336 56.287 -0.221 0.000 0.939 250 K CB -0.002 32.295 32.500 -0.339 0.000 0.717 250 K HN 0.386 nan 8.250 nan 0.000 0.438 251 F N 0.050 120.000 119.950 0.000 0.000 2.399 251 F HA 0.382 4.707 4.527 -0.337 0.000 0.328 251 F C 1.428 177.242 175.800 0.022 0.000 1.084 251 F CA -0.554 57.451 58.000 0.009 0.000 1.053 251 F CB 0.821 39.820 39.000 -0.002 0.000 1.209 251 F HN 0.001 nan 8.300 nan 0.000 0.502 252 G N 0.992 109.945 108.800 0.255 0.000 2.570 252 G HA2 0.285 4.042 3.960 -0.338 0.000 0.276 252 G HA3 0.285 4.042 3.960 -0.338 0.000 0.276 252 G C 0.658 175.672 174.900 0.191 0.000 1.346 252 G CA -0.532 44.677 45.100 0.181 0.000 1.034 252 G HN 0.679 nan 8.290 nan 0.000 0.512 253 L N -0.472 120.869 121.223 0.198 0.000 2.253 253 L HA 0.215 4.352 4.340 -0.338 0.000 0.205 253 L C 1.420 178.491 176.870 0.334 0.000 1.078 253 L CA 1.028 56.034 54.840 0.277 0.000 0.805 253 L CB -0.275 41.975 42.059 0.318 0.000 0.963 253 L HN 0.681 nan 8.230 nan 0.000 0.459 254 S N -3.250 112.590 115.700 0.233 0.000 2.724 254 S HA 0.253 4.520 4.470 -0.338 0.000 0.278 254 S C 0.428 174.993 174.600 -0.059 0.000 1.190 254 S CA -0.534 57.748 58.200 0.136 0.000 0.860 254 S CB 1.437 64.766 63.200 0.215 0.000 1.206 254 S HN -0.260 nan 8.310 nan 0.000 0.507 255 V N 1.371 121.136 119.914 -0.249 0.000 2.261 255 V HA 0.023 3.940 4.120 -0.338 0.000 0.246 255 V C 2.697 178.346 176.094 -0.742 0.000 1.047 255 V CA 2.668 64.715 62.300 -0.422 0.000 1.015 255 V CB -1.487 30.119 31.823 -0.362 0.000 0.642 255 V HN 1.039 nan 8.190 nan 0.000 0.446 256 G N -1.523 106.241 108.800 -1.728 0.000 2.430 256 G HA2 -0.157 3.601 3.960 -0.338 0.000 0.216 256 G HA3 -0.157 3.601 3.960 -0.338 0.000 0.216 256 G C 0.794 175.306 174.900 -0.646 0.000 1.146 256 G CA 0.206 44.492 45.100 -1.357 0.000 0.793 256 G HN 0.665 nan 8.290 nan 0.000 0.537 257 H N -0.366 118.548 119.070 -0.260 0.000 2.498 257 H HA 0.261 4.615 4.556 -0.338 0.000 0.239 257 H C 1.274 176.549 175.328 -0.089 0.000 1.586 257 H CA -0.327 55.662 56.048 -0.099 0.000 1.164 257 H CB 0.097 29.922 29.762 0.105 0.000 1.597 257 H HN 0.650 nan 8.280 nan 0.000 0.516 258 H N -0.624 118.445 119.070 -0.001 0.000 2.529 258 H HA 0.035 4.387 4.556 -0.340 0.000 0.277 258 H C 1.123 176.477 175.328 0.043 0.000 0.999 258 H CA 0.403 56.456 56.048 0.010 0.000 1.256 258 H CB 0.036 29.769 29.762 -0.048 0.000 1.402 258 H HN 0.331 nan 8.280 nan 0.000 0.566 259 L N -0.203 120.863 121.223 -0.262 0.000 4.312 259 L HA -0.309 3.828 4.340 -0.338 0.000 0.427 259 L C 1.523 178.404 176.870 0.018 0.000 1.149 259 L CA 0.744 55.521 54.840 -0.105 0.000 0.978 259 L CB -1.962 40.094 42.059 -0.006 0.000 1.963 259 L HN 0.863 nan 8.230 nan 0.000 0.970 260 G N -1.381 107.544 108.800 0.209 0.000 2.195 260 G HA2 -0.255 3.502 3.960 -0.338 0.000 0.246 260 G HA3 -0.255 3.502 3.960 -0.338 0.000 0.246 260 G C 0.401 175.385 174.900 0.139 0.000 0.984 260 G CA 0.669 45.896 45.100 0.211 0.000 0.633 260 G HN 0.480 nan 8.290 nan 0.000 0.525 261 K N 0.265 120.748 120.400 0.137 0.000 2.583 261 K HA 0.682 4.799 4.320 -0.338 0.000 0.263 261 K C 0.277 176.918 176.600 0.068 0.000 1.038 261 K CA -0.407 55.914 56.287 0.057 0.000 1.031 261 K CB 0.536 33.053 32.500 0.029 0.000 1.399 261 K HN 0.071 nan 8.250 nan 0.000 0.531 262 S N 0.942 116.653 115.700 0.019 0.000 2.528 262 S HA 0.202 4.469 4.470 -0.338 0.000 0.277 262 S C 0.219 174.975 174.600 0.260 0.000 1.297 262 S CA -0.526 57.725 58.200 0.085 0.000 1.052 262 S CB -0.069 63.120 63.200 -0.018 0.000 0.917 262 S HN 0.265 nan 8.310 nan 0.000 0.492 263 I N 6.030 126.708 120.570 0.181 0.000 2.452 263 I HA 0.155 4.122 4.170 -0.338 0.000 0.287 263 I C -1.693 174.516 176.117 0.153 0.000 1.079 263 I CA -1.949 59.441 61.300 0.151 0.000 1.387 263 I CB 0.289 38.318 38.000 0.048 0.000 1.404 263 I HN 0.352 nan 8.210 nan 0.000 0.522 264 P HA -0.031 nan 4.420 nan 0.000 0.265 264 P C -0.252 177.002 177.300 -0.077 0.000 1.187 264 P CA -0.080 62.928 63.100 -0.153 0.000 0.766 264 P CB 0.123 31.686 31.700 -0.228 0.000 0.820 265 T N 2.857 117.349 114.554 -0.103 0.000 2.905 265 T HA -0.047 4.100 4.350 -0.338 0.000 0.299 265 T C 0.472 175.154 174.700 -0.029 0.000 1.024 265 T CA 0.392 62.468 62.100 -0.039 0.000 1.151 265 T CB -0.551 68.294 68.868 -0.039 0.000 0.987 265 T HN 0.503 nan 8.240 nan 0.000 0.535 266 D N 1.818 122.221 120.400 0.006 0.000 2.692 266 D HA -0.186 4.251 4.640 -0.338 0.000 0.233 266 D C 1.095 177.400 176.300 0.009 0.000 1.172 266 D CA 0.492 54.504 54.000 0.020 0.000 0.636 266 D CB -0.955 39.857 40.800 0.020 0.000 1.028 266 D HN 0.734 nan 8.370 nan 0.000 0.419 267 N N 0.200 118.906 118.700 0.011 0.000 2.223 267 N HA -0.190 4.347 4.740 -0.338 0.000 0.185 267 N C 1.333 176.841 175.510 -0.002 0.000 1.016 267 N CA 1.358 54.411 53.050 0.005 0.000 0.863 267 N CB 0.211 38.714 38.487 0.027 0.000 0.983 267 N HN 0.160 nan 8.380 nan 0.000 0.429 268 Q N -0.728 119.101 119.800 0.049 0.000 2.319 268 Q HA 0.249 4.387 4.340 -0.338 0.000 0.202 268 Q C 1.090 177.124 176.000 0.057 0.000 0.896 268 Q CA 0.157 56.003 55.803 0.072 0.000 0.942 268 Q CB 0.809 29.653 28.738 0.177 0.000 1.083 268 Q HN 0.569 nan 8.270 nan 0.000 0.510 269 I N -0.891 119.704 120.570 0.042 0.000 4.124 269 I HA 0.079 4.046 4.170 -0.338 0.000 0.311 269 I C 0.148 176.280 176.117 0.026 0.000 1.259 269 I CA 0.281 61.604 61.300 0.038 0.000 1.315 269 I CB 0.658 38.690 38.000 0.053 0.000 1.223 269 I HN -0.212 nan 8.210 nan 0.000 0.441 270 K N 1.686 122.095 120.400 0.015 0.000 2.378 270 K HA 0.655 4.773 4.320 -0.338 0.000 0.252 270 K C -0.516 176.083 176.600 -0.003 0.000 0.931 270 K CA -0.397 55.895 56.287 0.009 0.000 0.794 270 K CB 2.540 35.043 32.500 0.004 0.000 1.181 270 K HN -0.031 nan 8.250 nan 0.000 0.425 271 A N 1.821 124.643 122.820 0.004 0.000 2.260 271 A HA 0.611 4.728 4.320 -0.338 0.000 0.278 271 A C -0.109 177.471 177.584 -0.007 0.000 1.269 271 A CA 0.195 52.235 52.037 0.005 0.000 0.824 271 A CB 0.010 19.021 19.000 0.019 0.000 1.238 271 A HN 0.822 nan 8.150 nan 0.000 0.507 272 R N -1.899 118.599 120.500 -0.002 0.000 1.609 272 R HA -0.063 4.074 4.340 -0.338 0.000 0.404 272 R C -0.978 175.278 176.300 -0.074 0.000 1.220 272 R CA 1.139 57.222 56.100 -0.028 0.000 0.839 272 R CB -1.481 28.799 30.300 -0.033 0.000 2.757 272 R HN 1.183 nan 8.270 nan 0.000 0.495 273 K N 0.000 120.331 120.400 -0.116 0.000 2.780 273 K HA 0.000 4.117 4.320 -0.338 0.000 0.191 273 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 273 K CB 0.000 32.335 32.500 -0.275 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543