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 2ve7_1_C DATA FIRST_RESID 4 DATA SEQUENCE LSFPRYNVAE IVIHIRNKIL TGADGKNLTK NDLYPNPKPE VLHMIYMRAL DATA SEQUENCE QIVYGIRLEH FYMMPVNSGV MYPHLMEGFL PFSNLVTHLD SFLPICRVND DATA SEQUENCE FETADILCPK AKRTSRFLSG IINFIHFREA CRETYMEFLW QYKSSADKMQ DATA SEQUENCE QLNAAHQEAL MKLEXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI PSAVYVAQLY HQVSKIEWEY DATA SEQUENCE ECEPGMVKGI HXXXXXXQPI HLDSTQLSRK FISDYLWSLV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.841 176.870 -0.048 0.000 1.165 4 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 5 S N 1.731 117.370 115.700 -0.102 0.000 2.690 5 S HA 0.793 5.263 4.470 -0.000 0.000 0.291 5 S C -0.314 174.182 174.600 -0.172 0.000 1.138 5 S CA -0.563 57.511 58.200 -0.210 0.000 1.013 5 S CB 0.887 63.880 63.200 -0.344 0.000 1.053 5 S HN 0.318 nan 8.310 nan 0.000 0.539 6 F N 1.024 120.962 119.950 -0.021 0.000 2.444 6 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 6 F C -2.365 173.399 175.800 -0.060 0.000 1.167 6 F CA -2.427 55.559 58.000 -0.022 0.000 1.262 6 F CB -1.438 37.569 39.000 0.012 0.000 1.196 6 F HN 0.269 nan 8.300 nan 0.000 0.583 7 P HA 0.089 nan 4.420 nan 0.000 0.267 7 P C -0.797 176.428 177.300 -0.124 0.000 1.200 7 P CA -0.115 62.914 63.100 -0.119 0.000 0.772 7 P CB 0.452 31.986 31.700 -0.277 0.000 0.855 8 R N 3.020 123.399 120.500 -0.201 0.000 2.272 8 R HA 0.316 4.656 4.340 -0.000 0.000 0.323 8 R C -0.430 175.791 176.300 -0.131 0.000 1.002 8 R CA -0.716 55.335 56.100 -0.081 0.000 0.900 8 R CB -0.312 29.961 30.300 -0.044 0.000 1.151 8 R HN 0.481 nan 8.270 nan 0.000 0.507 9 Y N 1.513 121.863 120.300 0.083 0.000 2.397 9 Y HA 0.001 4.551 4.550 -0.000 0.000 0.335 9 Y C 1.359 177.291 175.900 0.054 0.000 1.213 9 Y CA -0.194 57.946 58.100 0.067 0.000 1.391 9 Y CB 0.531 39.035 38.460 0.073 0.000 1.293 9 Y HN 0.526 nan 8.280 nan 0.000 0.557 10 N N -0.896 117.927 118.700 0.205 0.000 2.513 10 N HA 0.133 4.873 4.740 -0.000 0.000 0.274 10 N C 0.490 176.061 175.510 0.102 0.000 1.189 10 N CA -0.499 52.611 53.050 0.101 0.000 0.975 10 N CB 0.665 39.179 38.487 0.045 0.000 1.157 10 N HN 0.366 nan 8.380 nan 0.000 0.465 11 V N 0.606 120.538 119.914 0.030 0.000 2.277 11 V HA -0.381 3.739 4.120 -0.000 0.000 0.255 11 V C 2.458 178.574 176.094 0.037 0.000 1.074 11 V CA 2.714 65.029 62.300 0.025 0.000 1.058 11 V CB -1.582 30.209 31.823 -0.052 0.000 0.656 11 V HN 0.910 nan 8.190 nan 0.000 0.449 12 A N -0.369 122.461 122.820 0.018 0.000 1.883 12 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 12 A C 2.165 179.776 177.584 0.045 0.000 1.186 12 A CA 2.196 54.246 52.037 0.022 0.000 0.624 12 A CB -0.561 18.445 19.000 0.011 0.000 0.822 12 A HN 0.683 nan 8.150 nan 0.000 0.444 13 E N -0.558 119.698 120.200 0.093 0.000 2.204 13 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 13 E C 1.792 178.470 176.600 0.130 0.000 0.989 13 E CA 0.861 57.343 56.400 0.137 0.000 0.824 13 E CB -0.243 29.631 29.700 0.292 0.000 0.756 13 E HN 0.703 nan 8.360 nan 0.000 0.477 14 I N 0.623 121.259 120.570 0.109 0.000 2.315 14 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 14 I C 2.172 178.315 176.117 0.043 0.000 1.117 14 I CA 0.678 62.019 61.300 0.067 0.000 1.404 14 I CB -0.043 38.013 38.000 0.093 0.000 1.071 14 I HN 0.001 nan 8.210 nan 0.000 0.419 15 V N 0.655 120.588 119.914 0.031 0.000 2.307 15 V HA -0.273 3.846 4.120 -0.000 0.000 0.245 15 V C 2.325 178.410 176.094 -0.016 0.000 1.045 15 V CA 1.703 64.008 62.300 0.010 0.000 1.024 15 V CB -0.396 31.432 31.823 0.009 0.000 0.651 15 V HN 0.251 nan 8.190 nan 0.000 0.449 16 I N -0.532 120.012 120.570 -0.044 0.000 2.163 16 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 16 I C 2.502 178.521 176.117 -0.163 0.000 1.085 16 I CA 1.751 62.979 61.300 -0.119 0.000 1.347 16 I CB -0.633 37.261 38.000 -0.176 0.000 1.044 16 I HN 0.362 nan 8.210 nan 0.000 0.408 17 H N -0.370 118.643 119.070 -0.095 0.000 2.357 17 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 17 H C 2.476 177.755 175.328 -0.082 0.000 1.082 17 H CA 1.666 57.653 56.048 -0.102 0.000 1.342 17 H CB -0.153 29.480 29.762 -0.215 0.000 1.389 17 H HN 0.313 nan 8.280 nan 0.000 0.511 18 I N 0.646 121.239 120.570 0.038 0.000 2.179 18 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 18 I C 2.761 178.873 176.117 -0.009 0.000 1.088 18 I CA 1.011 62.314 61.300 0.005 0.000 1.357 18 I CB -0.178 37.821 38.000 -0.002 0.000 1.051 18 I HN 0.141 nan 8.210 nan 0.000 0.409 19 R N 0.532 121.022 120.500 -0.017 0.000 2.083 19 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 19 R C 2.114 178.400 176.300 -0.022 0.000 1.137 19 R CA 1.629 57.715 56.100 -0.022 0.000 0.951 19 R CB -0.502 29.780 30.300 -0.030 0.000 0.851 19 R HN 0.394 nan 8.270 nan 0.000 0.434 20 N N 0.310 118.992 118.700 -0.030 0.000 2.120 20 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 20 N C 1.370 176.877 175.510 -0.005 0.000 1.024 20 N CA 1.268 54.306 53.050 -0.021 0.000 0.852 20 N CB 0.084 38.554 38.487 -0.028 0.000 1.003 20 N HN 0.109 nan 8.380 nan 0.000 0.424 21 K N -0.737 119.659 120.400 -0.006 0.000 2.399 21 K HA 0.329 4.649 4.320 -0.000 0.000 0.196 21 K C 1.415 178.003 176.600 -0.020 0.000 1.103 21 K CA 0.148 56.423 56.287 -0.019 0.000 0.986 21 K CB 1.292 33.758 32.500 -0.056 0.000 0.952 21 K HN 0.193 nan 8.250 nan 0.000 0.541 22 I N -0.056 120.505 120.570 -0.015 0.000 3.739 22 I HA 0.093 4.263 4.170 -0.000 0.000 0.272 22 I C 0.357 176.467 176.117 -0.012 0.000 1.167 22 I CA -0.048 61.244 61.300 -0.014 0.000 1.386 22 I CB 0.577 38.569 38.000 -0.013 0.000 1.490 22 I HN -0.161 nan 8.210 nan 0.000 0.452 23 L N 1.670 122.885 121.223 -0.013 0.000 2.312 23 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 23 L C -0.213 176.652 176.870 -0.008 0.000 1.070 23 L CA 0.128 54.962 54.840 -0.011 0.000 0.805 23 L CB 1.430 43.482 42.059 -0.013 0.000 1.174 23 L HN 0.078 nan 8.230 nan 0.000 0.434 24 T N 1.778 116.329 114.554 -0.004 0.000 2.888 24 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 24 T C 0.586 175.284 174.700 -0.002 0.000 1.017 24 T CA 0.584 62.682 62.100 -0.003 0.000 1.022 24 T CB 1.787 70.655 68.868 0.001 0.000 1.013 24 T HN 0.951 nan 8.240 nan 0.000 0.465 25 G N 2.394 111.192 108.800 -0.003 0.000 2.661 25 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.327 25 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.327 25 G C 1.470 176.368 174.900 -0.003 0.000 1.320 25 G CA 0.747 45.845 45.100 -0.003 0.000 0.997 25 G HN 1.231 nan 8.290 nan 0.000 0.543 26 A N -1.107 121.711 122.820 -0.003 0.000 1.958 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.221 26 A C 2.078 179.661 177.584 -0.003 0.000 1.178 26 A CA 2.731 54.767 52.037 -0.003 0.000 0.642 26 A CB -0.619 18.379 19.000 -0.002 0.000 0.816 26 A HN 0.687 nan 8.150 nan 0.000 0.453 27 D N -0.712 119.687 120.400 -0.002 0.000 2.144 27 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 27 D C 2.102 178.400 176.300 -0.005 0.000 0.984 27 D CA 1.458 55.457 54.000 -0.003 0.000 0.834 27 D CB -0.548 40.251 40.800 -0.001 0.000 0.955 27 D HN 0.469 nan 8.370 nan 0.000 0.465 28 G N 1.069 109.865 108.800 -0.006 0.000 2.394 28 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 28 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 28 G C 1.643 176.539 174.900 -0.008 0.000 1.176 28 G CA 0.404 45.499 45.100 -0.008 0.000 0.786 28 G HN 0.232 nan 8.290 nan 0.000 0.533 29 K N 0.507 120.903 120.400 -0.006 0.000 2.063 29 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 29 K C 2.134 178.732 176.600 -0.003 0.000 1.048 29 K CA 1.280 57.563 56.287 -0.006 0.000 0.928 29 K CB -0.143 32.355 32.500 -0.005 0.000 0.713 29 K HN 0.136 nan 8.250 nan 0.000 0.442 30 N N 0.785 119.484 118.700 -0.002 0.000 2.459 30 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 30 N C 0.475 175.985 175.510 0.001 0.000 1.046 30 N CA 0.354 53.404 53.050 -0.000 0.000 0.904 30 N CB -0.019 38.468 38.487 -0.000 0.000 0.964 30 N HN 0.155 nan 8.380 nan 0.000 0.444 31 L N 1.952 123.174 121.223 -0.000 0.000 2.410 31 L HA 0.077 4.417 4.340 -0.000 0.000 0.273 31 L C 0.137 177.011 176.870 0.006 0.000 1.152 31 L CA 0.438 55.279 54.840 0.002 0.000 0.855 31 L CB 0.353 42.411 42.059 -0.002 0.000 1.129 31 L HN 0.187 nan 8.230 nan 0.000 0.463 32 T N 0.276 114.838 114.554 0.014 0.000 2.865 32 T HA 0.322 4.672 4.350 -0.000 0.000 0.294 32 T C 0.755 175.475 174.700 0.032 0.000 1.119 32 T CA -0.997 61.114 62.100 0.019 0.000 1.007 32 T CB 1.796 70.675 68.868 0.020 0.000 1.225 32 T HN 0.491 nan 8.240 nan 0.000 0.515 33 K N 0.484 120.906 120.400 0.037 0.000 2.113 33 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 33 K C 1.752 178.408 176.600 0.093 0.000 1.047 33 K CA 1.872 58.193 56.287 0.057 0.000 0.928 33 K CB -0.397 32.127 32.500 0.040 0.000 0.716 33 K HN 0.507 nan 8.250 nan 0.000 0.446 34 N N 1.706 120.451 118.700 0.076 0.000 2.149 34 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 34 N C 0.831 176.379 175.510 0.064 0.000 1.019 34 N CA 1.714 54.810 53.050 0.077 0.000 0.857 34 N CB -0.430 38.087 38.487 0.049 0.000 0.997 34 N HN 0.386 nan 8.380 nan 0.000 0.426 35 D N -0.897 119.534 120.400 0.050 0.000 2.336 35 D HA 0.051 4.691 4.640 -0.000 0.000 0.228 35 D C 0.839 177.168 176.300 0.049 0.000 1.120 35 D CA 0.027 54.049 54.000 0.037 0.000 0.839 35 D CB 0.114 40.926 40.800 0.020 0.000 0.932 35 D HN 0.097 nan 8.370 nan 0.000 0.509 36 L N -1.421 119.851 121.223 0.082 0.000 2.953 36 L HA 0.378 4.717 4.340 -0.000 0.000 0.258 36 L C -0.947 176.030 176.870 0.178 0.000 1.100 36 L CA 0.054 54.959 54.840 0.108 0.000 0.971 36 L CB 0.054 42.176 42.059 0.104 0.000 1.474 36 L HN 0.183 nan 8.230 nan 0.000 0.540 37 Y N 1.087 121.402 120.300 0.025 0.000 2.436 37 Y HA 0.434 4.983 4.550 -0.000 0.000 0.327 37 Y C -2.315 173.597 175.900 0.020 0.000 1.138 37 Y CA -0.964 57.150 58.100 0.024 0.000 1.042 37 Y CB 2.250 40.725 38.460 0.026 0.000 1.302 37 Y HN -0.152 nan 8.280 nan 0.000 0.439 38 P HA 0.210 nan 4.420 nan 0.000 0.268 38 P C -1.122 175.943 177.300 -0.392 0.000 1.329 38 P CA 0.323 62.817 63.100 -1.010 0.000 0.899 38 P CB 0.492 31.612 31.700 -0.967 0.000 1.378 39 N N 1.394 119.992 118.700 -0.170 0.000 2.750 39 N HA 0.232 4.972 4.740 -0.000 0.000 0.253 39 N C -2.829 172.670 175.510 -0.018 0.000 1.408 39 N CA -1.231 51.770 53.050 -0.082 0.000 0.780 39 N CB 1.094 39.543 38.487 -0.063 0.000 1.191 39 N HN 0.047 nan 8.380 nan 0.000 0.511 40 P HA -0.116 nan 4.420 nan 0.000 0.269 40 P C -0.310 177.011 177.300 0.035 0.000 1.185 40 P CA 0.578 63.705 63.100 0.045 0.000 0.769 40 P CB 0.705 32.452 31.700 0.078 0.000 0.809 41 K N 3.880 124.298 120.400 0.030 0.000 2.316 41 K HA 0.225 4.545 4.320 -0.000 0.000 0.267 41 K C -1.907 174.690 176.600 -0.005 0.000 1.025 41 K CA -1.706 54.586 56.287 0.007 0.000 0.896 41 K CB 1.106 33.604 32.500 -0.003 0.000 1.124 41 K HN 0.234 nan 8.250 nan 0.000 0.451 42 P HA -0.242 nan 4.420 nan 0.000 0.218 42 P C 0.733 177.788 177.300 -0.408 0.000 1.154 42 P CA 1.454 64.502 63.100 -0.086 0.000 0.872 42 P CB 0.321 31.962 31.700 -0.099 0.000 0.790 43 E N -0.793 119.220 120.200 -0.313 0.000 2.077 43 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 43 E C 1.986 178.529 176.600 -0.094 0.000 0.989 43 E CA 1.105 57.345 56.400 -0.267 0.000 0.800 43 E CB -0.496 29.130 29.700 -0.124 0.000 0.746 43 E HN 0.095 nan 8.360 nan 0.000 0.452 44 V N 1.619 121.503 119.914 -0.050 0.000 2.270 44 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 44 V C 2.436 178.520 176.094 -0.017 0.000 1.043 44 V CA 1.415 63.704 62.300 -0.018 0.000 1.014 44 V CB -0.506 31.308 31.823 -0.014 0.000 0.645 44 V HN 0.230 nan 8.190 nan 0.000 0.447 45 L N -0.750 120.475 121.223 0.003 0.000 2.042 45 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 45 L C 2.678 179.558 176.870 0.017 0.000 1.076 45 L CA 1.661 56.456 54.840 -0.074 0.000 0.749 45 L CB -0.744 41.366 42.059 0.085 0.000 0.893 45 L HN 0.415 nan 8.230 nan 0.000 0.432 46 H N -1.417 117.680 119.070 0.045 0.000 2.319 46 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 46 H C 2.137 177.453 175.328 -0.020 0.000 1.092 46 H CA 1.791 57.892 56.048 0.088 0.000 1.302 46 H CB -0.325 29.485 29.762 0.079 0.000 1.373 46 H HN 0.260 nan 8.280 nan 0.000 0.497 47 M N -0.238 119.423 119.600 0.102 0.000 2.080 47 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 47 M C 1.963 178.240 176.300 -0.037 0.000 1.068 47 M CA 1.630 56.943 55.300 0.021 0.000 1.109 47 M CB -0.133 32.477 32.600 0.017 0.000 1.342 47 M HN 0.186 nan 8.290 nan 0.000 0.405 48 I N -0.752 119.766 120.570 -0.086 0.000 2.127 48 I HA -0.341 3.828 4.170 -0.000 0.000 0.241 48 I C 2.157 178.217 176.117 -0.095 0.000 1.075 48 I CA 1.516 62.736 61.300 -0.133 0.000 1.334 48 I CB -0.795 37.067 38.000 -0.229 0.000 1.040 48 I HN 0.247 nan 8.210 nan 0.000 0.405 49 Y N 0.347 120.640 120.300 -0.013 0.000 2.165 49 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 49 Y C 2.651 178.446 175.900 -0.174 0.000 1.155 49 Y CA 1.370 59.434 58.100 -0.059 0.000 1.164 49 Y CB -0.823 37.600 38.460 -0.061 0.000 0.978 49 Y HN 0.112 nan 8.280 nan 0.000 0.513 50 M N -0.905 118.608 119.600 -0.144 0.000 2.080 50 M HA -0.241 4.238 4.480 -0.000 0.000 0.260 50 M C 2.308 178.519 176.300 -0.149 0.000 1.068 50 M CA 1.541 56.589 55.300 -0.420 0.000 1.109 50 M CB -0.143 32.108 32.600 -0.583 0.000 1.342 50 M HN 0.025 nan 8.290 nan 0.000 0.405 51 R N 0.053 120.507 120.500 -0.076 0.000 2.081 51 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 51 R C 2.218 178.493 176.300 -0.042 0.000 1.131 51 R CA 1.718 57.799 56.100 -0.031 0.000 0.960 51 R CB -1.296 28.990 30.300 -0.023 0.000 0.856 51 R HN 0.446 nan 8.270 nan 0.000 0.436 52 A N 1.209 124.001 122.820 -0.046 0.000 1.858 52 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 52 A C 2.442 179.864 177.584 -0.270 0.000 1.190 52 A CA 1.263 53.252 52.037 -0.079 0.000 0.617 52 A CB -0.696 18.338 19.000 0.057 0.000 0.827 52 A HN 0.213 nan 8.150 nan 0.000 0.443 53 L N -0.801 120.260 121.223 -0.269 0.000 2.042 53 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 53 L C 2.929 179.746 176.870 -0.089 0.000 1.076 53 L CA 1.924 56.612 54.840 -0.253 0.000 0.749 53 L CB -0.521 41.531 42.059 -0.012 0.000 0.893 53 L HN 0.637 nan 8.230 nan 0.000 0.432 54 Q N 0.503 120.301 119.800 -0.003 0.000 2.124 54 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 54 Q C 2.267 178.257 176.000 -0.017 0.000 0.977 54 Q CA 1.599 57.426 55.803 0.040 0.000 0.850 54 Q CB -0.014 28.773 28.738 0.081 0.000 0.901 54 Q HN 0.530 nan 8.270 nan 0.000 0.429 55 I N -0.231 120.303 120.570 -0.060 0.000 2.163 55 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 55 I C 2.240 178.293 176.117 -0.105 0.000 1.081 55 I CA 0.846 62.109 61.300 -0.061 0.000 1.353 55 I CB -0.228 37.743 38.000 -0.048 0.000 1.054 55 I HN 0.078 nan 8.210 nan 0.000 0.407 56 V N -0.168 119.610 119.914 -0.228 0.000 2.307 56 V HA -0.275 3.844 4.120 -0.000 0.000 0.245 56 V C 2.019 177.903 176.094 -0.351 0.000 1.045 56 V CA 1.960 64.060 62.300 -0.333 0.000 1.024 56 V CB -0.751 30.671 31.823 -0.669 0.000 0.651 56 V HN 0.335 nan 8.190 nan 0.000 0.449 57 Y N 0.121 120.326 120.300 -0.159 0.000 2.481 57 Y HA 0.503 5.053 4.550 -0.000 0.000 0.258 57 Y C 1.660 177.499 175.900 -0.103 0.000 1.103 57 Y CA 0.037 58.054 58.100 -0.140 0.000 1.287 57 Y CB -0.180 38.148 38.460 -0.220 0.000 1.108 57 Y HN 0.325 nan 8.280 nan 0.000 0.529 58 G N 1.715 110.547 108.800 0.053 0.000 2.587 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.274 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.274 58 G C -0.671 174.256 174.900 0.044 0.000 1.046 58 G CA -0.193 44.932 45.100 0.041 0.000 1.308 58 G HN 0.263 nan 8.290 nan 0.000 0.529 59 I N 0.847 121.452 120.570 0.057 0.000 2.499 59 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 59 I C 0.623 176.835 176.117 0.158 0.000 1.048 59 I CA -1.281 60.059 61.300 0.067 0.000 1.062 59 I CB 1.782 39.725 38.000 -0.095 0.000 1.238 59 I HN 0.260 nan 8.210 nan 0.000 0.426 60 R N 3.392 124.014 120.500 0.203 0.000 2.643 60 R HA 0.096 4.436 4.340 -0.000 0.000 0.270 60 R C 1.093 177.500 176.300 0.179 0.000 1.061 60 R CA -0.095 56.056 56.100 0.086 0.000 1.107 60 R CB 0.391 30.606 30.300 -0.142 0.000 0.999 60 R HN 0.615 nan 8.270 nan 0.000 0.460 61 L N 1.980 123.331 121.223 0.214 0.000 2.083 61 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 61 L C 1.151 178.254 176.870 0.388 0.000 1.083 61 L CA 1.667 56.727 54.840 0.368 0.000 0.752 61 L CB -0.093 42.105 42.059 0.232 0.000 0.899 61 L HN 0.628 nan 8.230 nan 0.000 0.433 62 E N -0.066 120.230 120.200 0.159 0.000 2.086 62 E HA -0.324 4.026 4.350 -0.000 0.000 0.205 62 E C 1.947 178.619 176.600 0.121 0.000 1.027 62 E CA 2.265 58.722 56.400 0.095 0.000 0.830 62 E CB -0.729 28.912 29.700 -0.099 0.000 0.751 62 E HN 0.672 nan 8.360 nan 0.000 0.456 63 H N -1.644 117.443 119.070 0.028 0.000 2.496 63 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 63 H C 1.216 176.392 175.328 -0.253 0.000 1.107 63 H CA 1.022 56.975 56.048 -0.159 0.000 1.263 63 H CB -0.192 29.371 29.762 -0.331 0.000 1.369 63 H HN 0.136 nan 8.280 nan 0.000 0.541 64 F N -1.523 118.494 119.950 0.111 0.000 2.780 64 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 64 F C -0.012 175.556 175.800 -0.387 0.000 1.146 64 F CA 0.389 58.305 58.000 -0.140 0.000 1.428 64 F CB 0.372 39.241 39.000 -0.219 0.000 1.115 64 F HN 0.089 nan 8.300 nan 0.000 0.583 65 Y N 0.079 120.493 120.300 0.190 0.000 2.495 65 Y HA 0.429 4.979 4.550 -0.000 0.000 0.362 65 Y C -0.170 175.788 175.900 0.098 0.000 0.956 65 Y CA -0.550 57.633 58.100 0.139 0.000 1.127 65 Y CB 0.485 39.022 38.460 0.129 0.000 1.173 65 Y HN -0.131 nan 8.280 nan 0.000 0.639 66 M N 2.106 121.802 119.600 0.161 0.000 2.321 66 M HA 0.487 4.966 4.480 -0.000 0.000 0.315 66 M C -1.108 175.255 176.300 0.105 0.000 1.052 66 M CA -1.102 54.273 55.300 0.124 0.000 0.936 66 M CB 1.387 34.049 32.600 0.104 0.000 1.639 66 M HN 0.373 nan 8.290 nan 0.000 0.433 67 M N 7.911 127.573 119.600 0.103 0.000 2.206 67 M HA 0.400 4.880 4.480 -0.000 0.000 0.353 67 M C -2.038 174.304 176.300 0.071 0.000 1.242 67 M CA -1.918 53.439 55.300 0.096 0.000 1.179 67 M CB 0.283 32.944 32.600 0.103 0.000 1.374 67 M HN 0.265 nan 8.290 nan 0.000 0.427 68 P HA 0.007 nan 4.420 nan 0.000 0.250 68 P C 0.726 178.047 177.300 0.036 0.000 1.161 68 P CA 0.334 63.459 63.100 0.042 0.000 0.863 68 P CB -0.704 31.018 31.700 0.037 0.000 0.827 69 V N 2.265 122.197 119.914 0.031 0.000 0.690 69 V HA -0.401 3.719 4.120 -0.000 0.000 0.092 69 V C 0.992 177.099 176.094 0.022 0.000 0.785 69 V CA 1.887 64.201 62.300 0.023 0.000 3.100 69 V CB -1.662 30.170 31.823 0.015 0.000 0.192 69 V HN 0.491 nan 8.190 nan 0.000 0.093 70 N N 1.345 120.054 118.700 0.016 0.000 2.926 70 N HA 0.236 4.975 4.740 -0.000 0.000 0.284 70 N C 1.540 177.059 175.510 0.015 0.000 1.303 70 N CA 1.077 54.134 53.050 0.013 0.000 1.062 70 N CB -0.079 38.412 38.487 0.007 0.000 1.389 70 N HN 0.980 nan 8.380 nan 0.000 0.538 71 S N 0.976 116.690 115.700 0.024 0.000 2.451 71 S HA -0.306 4.164 4.470 -0.000 0.000 0.272 71 S C 1.639 176.251 174.600 0.020 0.000 1.136 71 S CA 2.584 60.802 58.200 0.031 0.000 1.209 71 S CB -0.442 62.783 63.200 0.043 0.000 1.130 71 S HN 0.683 nan 8.310 nan 0.000 0.440 72 G N -0.571 108.235 108.800 0.010 0.000 2.157 72 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 72 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 72 G C 0.388 175.283 174.900 -0.009 0.000 0.979 72 G CA 0.653 45.752 45.100 -0.002 0.000 0.650 72 G HN 1.774 nan 8.290 nan 0.000 0.529 73 V N -1.624 118.289 119.914 -0.000 0.000 2.834 73 V HA 0.704 4.824 4.120 -0.000 0.000 0.301 73 V C 1.745 177.818 176.094 -0.036 0.000 1.066 73 V CA 0.212 62.509 62.300 -0.005 0.000 1.052 73 V CB 1.243 33.079 31.823 0.022 0.000 1.021 73 V HN 0.189 nan 8.190 nan 0.000 0.480 74 M N 2.075 121.641 119.600 -0.057 0.000 2.064 74 M HA 0.045 4.524 4.480 -0.000 0.000 0.260 74 M C 0.026 176.143 176.300 -0.306 0.000 1.073 74 M CA 2.172 57.362 55.300 -0.183 0.000 1.124 74 M CB -0.138 32.374 32.600 -0.145 0.000 1.326 74 M HN 0.769 nan 8.290 nan 0.000 0.410 75 Y N -0.909 119.381 120.300 -0.018 0.000 2.863 75 Y HA 0.273 4.823 4.550 -0.000 0.000 0.348 75 Y C -1.833 174.047 175.900 -0.034 0.000 1.028 75 Y CA -2.316 55.768 58.100 -0.026 0.000 1.213 75 Y CB -0.024 38.363 38.460 -0.122 0.000 1.120 75 Y HN 0.056 nan 8.280 nan 0.000 0.598 76 P HA -0.323 nan 4.420 nan 0.000 0.220 76 P C 1.627 179.022 177.300 0.157 0.000 1.155 76 P CA 2.136 65.319 63.100 0.138 0.000 0.880 76 P CB 0.043 31.826 31.700 0.138 0.000 0.790 77 H N -0.932 118.228 119.070 0.150 0.000 2.524 77 H HA 0.038 4.594 4.556 -0.000 0.000 0.282 77 H C 1.433 176.824 175.328 0.105 0.000 1.016 77 H CA 0.673 56.793 56.048 0.120 0.000 1.270 77 H CB -0.911 28.911 29.762 0.100 0.000 1.394 77 H HN 0.181 nan 8.280 nan 0.000 0.568 78 L N 0.265 121.251 121.223 -0.394 0.000 2.627 78 L HA 0.017 4.357 4.340 -0.000 0.000 0.233 78 L C 1.353 178.200 176.870 -0.037 0.000 1.144 78 L CA -0.044 54.638 54.840 -0.263 0.000 0.892 78 L CB -0.078 41.800 42.059 -0.302 0.000 1.039 78 L HN 0.175 nan 8.230 nan 0.000 0.442 79 M N -1.098 118.532 119.600 0.049 0.000 2.414 79 M HA 0.036 4.516 4.480 -0.000 0.000 0.251 79 M C 1.786 178.216 176.300 0.217 0.000 1.116 79 M CA 0.605 55.988 55.300 0.138 0.000 1.056 79 M CB -0.071 32.620 32.600 0.152 0.000 1.388 79 M HN 0.031 nan 8.290 nan 0.000 0.487 80 E N -0.215 120.103 120.200 0.197 0.000 2.130 80 E HA -0.147 4.202 4.350 -0.000 0.000 0.196 80 E C 1.953 178.714 176.600 0.269 0.000 0.998 80 E CA 1.517 58.067 56.400 0.250 0.000 0.806 80 E CB -0.364 29.470 29.700 0.223 0.000 0.738 80 E HN 0.607 nan 8.360 nan 0.000 0.459 81 G N -0.212 108.720 108.800 0.220 0.000 2.448 81 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.219 81 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.219 81 G C 1.292 176.337 174.900 0.243 0.000 1.127 81 G CA 0.465 45.694 45.100 0.214 0.000 0.766 81 G HN 0.274 nan 8.290 nan 0.000 0.552 82 F N 0.780 120.790 119.950 0.101 0.000 2.317 82 F HA 0.283 4.810 4.527 -0.000 0.000 0.293 82 F C 2.342 178.228 175.800 0.144 0.000 1.085 82 F CA 0.211 58.258 58.000 0.079 0.000 1.390 82 F CB -0.152 38.858 39.000 0.017 0.000 1.077 82 F HN -0.001 nan 8.300 nan 0.000 0.517 83 L N 0.800 122.049 121.223 0.044 0.000 2.010 83 L HA -0.267 4.073 4.340 -0.000 0.000 0.219 83 L C -0.413 176.332 176.870 -0.208 0.000 1.077 83 L CA 2.035 56.835 54.840 -0.068 0.000 0.773 83 L CB -2.209 39.894 42.059 0.074 0.000 0.892 83 L HN 0.152 nan 8.230 nan 0.000 0.436 84 P HA -0.280 nan 4.420 nan 0.000 0.211 84 P C 1.577 178.786 177.300 -0.152 0.000 1.181 84 P CA 1.583 64.536 63.100 -0.244 0.000 0.929 84 P CB -0.215 31.418 31.700 -0.112 0.000 0.789 85 F N 0.501 120.260 119.950 -0.319 0.000 2.053 85 F HA -0.366 4.161 4.527 -0.000 0.000 0.295 85 F C 2.508 178.107 175.800 -0.336 0.000 1.102 85 F CA 2.571 60.363 58.000 -0.347 0.000 1.225 85 F CB -1.207 37.566 39.000 -0.379 0.000 0.961 85 F HN -0.095 nan 8.300 nan 0.000 0.495 86 S N 0.219 115.750 115.700 -0.282 0.000 2.374 86 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 86 S C 1.680 176.127 174.600 -0.255 0.000 1.037 86 S CA 1.980 60.026 58.200 -0.257 0.000 1.024 86 S CB -0.529 62.595 63.200 -0.128 0.000 0.861 86 S HN 0.642 nan 8.310 nan 0.000 0.456 87 N N 1.098 119.709 118.700 -0.150 0.000 2.333 87 N HA 0.153 4.893 4.740 -0.000 0.000 0.178 87 N C 1.698 177.258 175.510 0.083 0.000 1.018 87 N CA 0.556 53.584 53.050 -0.038 0.000 0.882 87 N CB -0.572 37.935 38.487 0.033 0.000 0.984 87 N HN 0.350 nan 8.380 nan 0.000 0.434 88 L N 0.352 121.577 121.223 0.004 0.000 1.970 88 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 88 L C 2.067 178.838 176.870 -0.165 0.000 1.071 88 L CA 1.048 55.853 54.840 -0.057 0.000 0.751 88 L CB -0.669 41.251 42.059 -0.232 0.000 0.889 88 L HN -0.030 nan 8.230 nan 0.000 0.432 89 V N -0.000 119.698 119.914 -0.360 0.000 2.233 89 V HA -0.417 3.703 4.120 -0.000 0.000 0.252 89 V C 2.569 178.525 176.094 -0.229 0.000 1.063 89 V CA 2.697 64.795 62.300 -0.337 0.000 1.032 89 V CB -1.058 30.464 31.823 -0.500 0.000 0.645 89 V HN 0.577 nan 8.190 nan 0.000 0.446 90 T N -1.506 112.885 114.554 -0.273 0.000 2.746 90 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 90 T C 1.673 176.181 174.700 -0.321 0.000 1.039 90 T CA 2.157 64.066 62.100 -0.318 0.000 1.142 90 T CB -0.416 68.187 68.868 -0.442 0.000 0.866 90 T HN 0.691 nan 8.240 nan 0.000 0.444 91 H N 0.415 119.397 119.070 -0.146 0.000 2.372 91 H HA 0.240 4.796 4.556 -0.000 0.000 0.301 91 H C 2.179 177.467 175.328 -0.067 0.000 1.065 91 H CA 0.704 56.670 56.048 -0.136 0.000 1.364 91 H CB -0.211 29.488 29.762 -0.105 0.000 1.406 91 H HN 0.140 nan 8.280 nan 0.000 0.521 92 L N 0.596 121.809 121.223 -0.018 0.000 2.265 92 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 92 L C 1.387 178.113 176.870 -0.239 0.000 1.117 92 L CA 0.760 55.476 54.840 -0.206 0.000 0.782 92 L CB -0.120 41.666 42.059 -0.456 0.000 0.914 92 L HN 0.361 nan 8.230 nan 0.000 0.441 93 D N -1.224 119.101 120.400 -0.124 0.000 2.183 93 D HA -0.145 4.494 4.640 -0.000 0.000 0.203 93 D C 2.335 178.586 176.300 -0.082 0.000 0.969 93 D CA 1.372 55.319 54.000 -0.089 0.000 0.842 93 D CB 0.209 40.963 40.800 -0.076 0.000 0.957 93 D HN 0.183 nan 8.370 nan 0.000 0.484 94 S N -0.917 114.755 115.700 -0.048 0.000 2.441 94 S HA -0.056 4.413 4.470 -0.000 0.000 0.224 94 S C 1.715 176.348 174.600 0.054 0.000 1.043 94 S CA -0.073 58.126 58.200 -0.002 0.000 0.948 94 S CB -0.235 62.967 63.200 0.004 0.000 0.810 94 S HN 0.129 nan 8.310 nan 0.000 0.504 95 F N 2.168 122.072 119.950 -0.076 0.000 2.187 95 F HA 0.293 4.820 4.527 -0.000 0.000 0.295 95 F C 1.666 177.292 175.800 -0.289 0.000 1.091 95 F CA 0.994 58.920 58.000 -0.123 0.000 1.308 95 F CB -0.523 38.459 39.000 -0.030 0.000 1.030 95 F HN 0.188 nan 8.300 nan 0.000 0.487 96 L N 0.351 121.241 121.223 -0.556 0.000 2.093 96 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 96 L C -0.621 175.987 176.870 -0.436 0.000 1.085 96 L CA 1.087 55.523 54.840 -0.674 0.000 0.755 96 L CB -1.812 39.798 42.059 -0.748 0.000 0.904 96 L HN 0.072 nan 8.230 nan 0.000 0.435 97 P HA -0.206 nan 4.420 nan 0.000 0.216 97 P C 1.794 178.972 177.300 -0.204 0.000 1.153 97 P CA 1.583 64.580 63.100 -0.172 0.000 0.858 97 P CB 0.022 31.657 31.700 -0.109 0.000 0.789 98 I N -1.262 119.131 120.570 -0.295 0.000 2.286 98 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 98 I C 1.545 177.414 176.117 -0.413 0.000 1.115 98 I CA 1.301 62.399 61.300 -0.336 0.000 1.392 98 I CB -0.592 37.148 38.000 -0.433 0.000 1.065 98 I HN -0.009 nan 8.210 nan 0.000 0.418 99 C N 1.352 120.293 119.300 -0.598 0.000 2.536 99 C HA 0.133 4.593 4.460 -0.000 0.000 0.285 99 C C 1.117 175.944 174.990 -0.271 0.000 1.371 99 C CA -0.257 58.458 59.018 -0.505 0.000 1.675 99 C CB -1.726 25.580 27.740 -0.723 0.000 1.689 99 C HN 0.469 nan 8.230 nan 0.000 0.589 100 R N -1.257 119.166 120.500 -0.128 0.000 3.654 100 R HA -0.131 4.209 4.340 -0.000 0.000 0.302 100 R C -0.782 175.624 176.300 0.178 0.000 1.166 100 R CA 0.363 56.506 56.100 0.071 0.000 0.810 100 R CB -2.240 28.200 30.300 0.233 0.000 1.323 100 R HN 0.431 nan 8.270 nan 0.000 0.478 101 V N 1.512 121.451 119.914 0.041 0.000 2.409 101 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 101 V C 0.878 176.993 176.094 0.035 0.000 1.020 101 V CA -0.630 61.739 62.300 0.115 0.000 0.848 101 V CB 1.862 33.738 31.823 0.088 0.000 0.990 101 V HN 0.138 nan 8.190 nan 0.000 0.430 102 N N 2.617 121.370 118.700 0.089 0.000 2.184 102 N HA 0.053 4.792 4.740 -0.000 0.000 0.206 102 N C 0.482 176.033 175.510 0.069 0.000 1.151 102 N CA 0.230 53.310 53.050 0.050 0.000 0.878 102 N CB 0.763 39.274 38.487 0.040 0.000 1.014 102 N HN 0.869 nan 8.380 nan 0.000 0.512 103 D N -0.625 119.850 120.400 0.125 0.000 2.696 103 D HA 0.016 4.656 4.640 -0.000 0.000 0.269 103 D C -0.258 176.119 176.300 0.129 0.000 1.319 103 D CA -0.616 53.459 54.000 0.125 0.000 0.826 103 D CB -0.864 40.026 40.800 0.150 0.000 1.086 103 D HN -0.084 nan 8.370 nan 0.000 0.481 104 F N 2.914 122.780 119.950 -0.141 0.000 2.456 104 F HA 0.237 4.764 4.527 -0.000 0.000 0.358 104 F C 0.509 176.210 175.800 -0.165 0.000 1.095 104 F CA -0.240 57.571 58.000 -0.316 0.000 1.216 104 F CB 0.771 39.439 39.000 -0.553 0.000 1.125 104 F HN 0.040 nan 8.300 nan 0.000 0.549 105 E N 1.506 121.369 120.200 -0.562 0.000 2.369 105 E HA 0.256 4.606 4.350 -0.000 0.000 0.270 105 E C 0.297 176.655 176.600 -0.403 0.000 0.909 105 E CA -0.338 55.878 56.400 -0.307 0.000 0.775 105 E CB 1.513 31.123 29.700 -0.149 0.000 1.270 105 E HN 0.573 nan 8.360 nan 0.000 0.445 106 T N -0.899 113.556 114.554 -0.165 0.000 2.737 106 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 106 T C 1.954 176.637 174.700 -0.029 0.000 1.040 106 T CA 1.583 63.641 62.100 -0.069 0.000 1.142 106 T CB -0.632 68.296 68.868 0.099 0.000 0.861 106 T HN 0.564 nan 8.240 nan 0.000 0.456 107 A N 2.375 125.170 122.820 -0.041 0.000 1.948 107 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 107 A C 2.203 179.766 177.584 -0.035 0.000 1.177 107 A CA 1.973 54.005 52.037 -0.008 0.000 0.636 107 A CB -0.910 18.084 19.000 -0.011 0.000 0.815 107 A HN 0.615 nan 8.150 nan 0.000 0.449 108 D N -0.390 119.892 120.400 -0.197 0.000 2.263 108 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 108 D C 1.751 178.044 176.300 -0.012 0.000 0.971 108 D CA 1.196 55.087 54.000 -0.181 0.000 0.867 108 D CB -0.149 40.307 40.800 -0.574 0.000 0.929 108 D HN 0.604 nan 8.370 nan 0.000 0.492 109 I N 0.099 120.647 120.570 -0.037 0.000 2.585 109 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 109 I C 2.347 178.633 176.117 0.282 0.000 1.129 109 I CA 0.401 61.789 61.300 0.146 0.000 1.455 109 I CB 0.063 38.077 38.000 0.024 0.000 1.111 109 I HN -0.107 nan 8.210 nan 0.000 0.433 110 L N -0.597 120.769 121.223 0.238 0.000 2.131 110 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 110 L C 0.958 177.942 176.870 0.189 0.000 1.087 110 L CA 0.511 55.497 54.840 0.244 0.000 0.767 110 L CB 0.198 42.364 42.059 0.177 0.000 0.917 110 L HN 0.344 nan 8.230 nan 0.000 0.441 111 C N 1.682 121.069 119.300 0.146 0.000 3.362 111 C HA 0.370 4.830 4.460 -0.000 0.000 0.276 111 C C -2.542 172.513 174.990 0.108 0.000 1.102 111 C CA -1.759 57.324 59.018 0.108 0.000 1.361 111 C CB 0.273 28.055 27.740 0.070 0.000 1.822 111 C HN -0.021 nan 8.230 nan 0.000 0.538 112 P HA 0.233 nan 4.420 nan 0.000 0.271 112 P C -0.692 176.669 177.300 0.102 0.000 1.226 112 P CA 0.362 63.562 63.100 0.166 0.000 0.765 112 P CB 0.778 32.610 31.700 0.219 0.000 0.835 113 K N 2.361 122.812 120.400 0.085 0.000 2.118 113 K HA 0.486 4.806 4.320 -0.000 0.000 0.267 113 K C 1.405 178.019 176.600 0.024 0.000 0.991 113 K CA -0.439 55.868 56.287 0.034 0.000 0.916 113 K CB 0.508 33.019 32.500 0.018 0.000 1.041 113 K HN 0.334 nan 8.250 nan 0.000 0.455 114 A N 2.758 125.574 122.820 -0.006 0.000 1.841 114 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 114 A C 1.984 179.597 177.584 0.049 0.000 1.199 114 A CA 2.096 54.142 52.037 0.014 0.000 0.621 114 A CB -0.515 18.436 19.000 -0.081 0.000 0.835 114 A HN 0.786 nan 8.150 nan 0.000 0.445 115 K N -0.697 119.717 120.400 0.024 0.000 2.097 115 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 115 K C 2.296 178.836 176.600 -0.101 0.000 1.049 115 K CA 1.325 57.614 56.287 0.004 0.000 0.933 115 K CB -0.145 32.359 32.500 0.006 0.000 0.717 115 K HN 0.445 nan 8.250 nan 0.000 0.442 116 R N -0.139 120.260 120.500 -0.168 0.000 2.066 116 R HA -0.077 4.262 4.340 -0.000 0.000 0.232 116 R C 2.501 178.373 176.300 -0.713 0.000 1.131 116 R CA 1.983 57.801 56.100 -0.470 0.000 0.955 116 R CB -0.458 29.650 30.300 -0.321 0.000 0.851 116 R HN 0.433 nan 8.270 nan 0.000 0.432 117 T N -1.986 112.453 114.554 -0.191 0.000 2.951 117 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 117 T C 2.012 176.763 174.700 0.085 0.000 1.073 117 T CA 1.386 63.542 62.100 0.093 0.000 1.134 117 T CB -0.104 68.926 68.868 0.270 0.000 0.884 117 T HN 0.094 nan 8.240 nan 0.000 0.479 118 S N 1.335 117.054 115.700 0.032 0.000 2.368 118 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 118 S C 2.326 176.985 174.600 0.099 0.000 1.030 118 S CA 1.368 59.618 58.200 0.084 0.000 0.999 118 S CB -0.491 62.761 63.200 0.087 0.000 0.844 118 S HN 0.654 nan 8.310 nan 0.000 0.459 119 R N -0.733 119.766 120.500 -0.003 0.000 2.115 119 R HA 0.009 4.348 4.340 -0.000 0.000 0.230 119 R C 1.998 178.459 176.300 0.269 0.000 1.111 119 R CA 1.535 57.703 56.100 0.113 0.000 0.976 119 R CB -0.398 29.882 30.300 -0.033 0.000 0.870 119 R HN 0.561 nan 8.270 nan 0.000 0.445 120 F N 0.564 120.657 119.950 0.238 0.000 2.163 120 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 120 F C 2.177 178.037 175.800 0.100 0.000 1.094 120 F CA 0.381 58.493 58.000 0.186 0.000 1.290 120 F CB -0.137 39.054 39.000 0.319 0.000 1.017 120 F HN -0.019 nan 8.300 nan 0.000 0.483 121 L N -0.578 120.831 121.223 0.310 0.000 2.079 121 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 121 L C 2.490 179.432 176.870 0.119 0.000 1.081 121 L CA 1.147 56.095 54.840 0.179 0.000 0.752 121 L CB -0.748 41.394 42.059 0.139 0.000 0.896 121 L HN 0.094 nan 8.230 nan 0.000 0.433 122 S N -0.062 115.743 115.700 0.175 0.000 2.383 122 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 122 S C 2.023 176.537 174.600 -0.143 0.000 1.026 122 S CA 1.097 59.435 58.200 0.230 0.000 0.981 122 S CB -0.476 62.982 63.200 0.431 0.000 0.818 122 S HN 0.607 nan 8.310 nan 0.000 0.472 123 G N 1.934 110.389 108.800 -0.574 0.000 2.459 123 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 123 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 123 G C 1.339 175.943 174.900 -0.494 0.000 1.183 123 G CA 0.845 45.219 45.100 -1.210 0.000 0.776 123 G HN 0.469 nan 8.290 nan 0.000 0.552 124 I N 0.667 121.094 120.570 -0.239 0.000 2.099 124 I HA -0.194 3.975 4.170 -0.000 0.000 0.239 124 I C 2.742 178.875 176.117 0.027 0.000 1.066 124 I CA 1.042 62.299 61.300 -0.072 0.000 1.324 124 I CB -0.293 37.758 38.000 0.085 0.000 1.037 124 I HN 0.151 nan 8.210 nan 0.000 0.401 125 I N 0.786 121.354 120.570 -0.004 0.000 2.151 125 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 125 I C 2.292 178.402 176.117 -0.013 0.000 1.080 125 I CA 1.491 62.757 61.300 -0.056 0.000 1.339 125 I CB -0.674 37.260 38.000 -0.110 0.000 1.039 125 I HN 0.351 nan 8.210 nan 0.000 0.409 126 N N 0.691 119.457 118.700 0.110 0.000 2.120 126 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 126 N C 1.874 177.488 175.510 0.175 0.000 1.024 126 N CA 1.515 54.692 53.050 0.212 0.000 0.852 126 N CB -0.534 38.053 38.487 0.166 0.000 1.003 126 N HN 0.328 nan 8.380 nan 0.000 0.424 127 F N 1.787 121.716 119.950 -0.035 0.000 2.161 127 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 127 F C 2.224 178.069 175.800 0.075 0.000 1.089 127 F CA 0.956 58.962 58.000 0.010 0.000 1.282 127 F CB -0.208 38.744 39.000 -0.081 0.000 1.010 127 F HN -0.085 nan 8.300 nan 0.000 0.485 128 I N -0.325 120.270 120.570 0.042 0.000 2.226 128 I HA -0.355 3.814 4.170 -0.000 0.000 0.245 128 I C 2.179 178.190 176.117 -0.177 0.000 1.100 128 I CA 1.773 63.010 61.300 -0.105 0.000 1.374 128 I CB -0.535 37.405 38.000 -0.099 0.000 1.057 128 I HN 0.198 nan 8.210 nan 0.000 0.413 129 H N -1.138 117.941 119.070 0.016 0.000 2.389 129 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 129 H C 1.919 177.245 175.328 -0.003 0.000 1.081 129 H CA 1.755 57.818 56.048 0.025 0.000 1.345 129 H CB -0.050 29.759 29.762 0.078 0.000 1.393 129 H HN 0.251 nan 8.280 nan 0.000 0.520 130 F N 2.170 122.087 119.950 -0.055 0.000 2.113 130 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 130 F C 2.436 178.104 175.800 -0.221 0.000 1.103 130 F CA 1.321 59.248 58.000 -0.121 0.000 1.248 130 F CB 0.058 38.972 39.000 -0.143 0.000 0.999 130 F HN 0.021 nan 8.300 nan 0.000 0.475 131 R N 0.302 120.628 120.500 -0.291 0.000 2.152 131 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 131 R C 1.900 178.064 176.300 -0.225 0.000 1.117 131 R CA 1.789 57.685 56.100 -0.340 0.000 0.981 131 R CB -1.248 28.755 30.300 -0.495 0.000 0.870 131 R HN 0.371 nan 8.270 nan 0.000 0.451 132 E N 0.684 120.787 120.200 -0.163 0.000 2.085 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 132 E C 1.983 178.520 176.600 -0.105 0.000 0.994 132 E CA 1.518 57.865 56.400 -0.088 0.000 0.801 132 E CB -0.156 29.534 29.700 -0.017 0.000 0.743 132 E HN 0.536 nan 8.360 nan 0.000 0.453 133 A N -0.041 122.671 122.820 -0.180 0.000 1.930 133 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 133 A C 2.367 179.815 177.584 -0.227 0.000 1.175 133 A CA 1.257 53.163 52.037 -0.218 0.000 0.627 133 A CB -0.674 18.128 19.000 -0.331 0.000 0.815 133 A HN 0.470 nan 8.150 nan 0.000 0.443 134 C N -1.314 117.805 119.300 -0.303 0.000 2.432 134 C HA 0.019 4.479 4.460 -0.000 0.000 0.280 134 C C 2.751 177.720 174.990 -0.034 0.000 1.353 134 C CA 0.774 59.684 59.018 -0.180 0.000 1.766 134 C CB -1.245 26.380 27.740 -0.191 0.000 1.924 134 C HN 0.591 nan 8.230 nan 0.000 0.509 135 R N 0.957 121.428 120.500 -0.048 0.000 2.066 135 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 135 R C 2.192 178.555 176.300 0.104 0.000 1.131 135 R CA 1.282 57.403 56.100 0.034 0.000 0.955 135 R CB -0.347 29.956 30.300 0.005 0.000 0.851 135 R HN 0.612 nan 8.270 nan 0.000 0.432 136 E N -0.622 119.601 120.200 0.039 0.000 2.086 136 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 136 E C 1.880 178.505 176.600 0.040 0.000 1.012 136 E CA 2.208 58.631 56.400 0.038 0.000 0.812 136 E CB -0.131 29.564 29.700 -0.009 0.000 0.743 136 E HN 0.467 nan 8.360 nan 0.000 0.453 137 T N -1.481 113.090 114.554 0.028 0.000 2.942 137 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 137 T C 1.915 176.668 174.700 0.088 0.000 1.062 137 T CA 0.929 63.019 62.100 -0.016 0.000 1.139 137 T CB -0.429 68.434 68.868 -0.008 0.000 0.883 137 T HN 0.273 nan 8.240 nan 0.000 0.468 138 Y N 1.904 122.257 120.300 0.087 0.000 2.114 138 Y HA -0.039 4.511 4.550 -0.000 0.000 0.284 138 Y C 2.417 178.384 175.900 0.111 0.000 1.143 138 Y CA 1.753 59.943 58.100 0.151 0.000 1.135 138 Y CB -0.349 38.156 38.460 0.076 0.000 0.980 138 Y HN 0.058 nan 8.280 nan 0.000 0.499 139 M N 0.356 120.069 119.600 0.188 0.000 2.149 139 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 139 M C 2.156 178.531 176.300 0.124 0.000 1.064 139 M CA 1.870 57.235 55.300 0.107 0.000 1.102 139 M CB -1.113 31.673 32.600 0.309 0.000 1.369 139 M HN 0.488 nan 8.290 nan 0.000 0.408 140 E N 0.182 120.431 120.200 0.080 0.000 2.031 140 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 140 E C 1.836 178.436 176.600 0.001 0.000 0.994 140 E CA 1.262 57.676 56.400 0.025 0.000 0.800 140 E CB -0.012 29.596 29.700 -0.153 0.000 0.752 140 E HN 0.311 nan 8.360 nan 0.000 0.447 141 F N 0.338 120.280 119.950 -0.014 0.000 2.202 141 F HA -0.133 4.393 4.527 -0.000 0.000 0.301 141 F C 2.052 177.816 175.800 -0.060 0.000 1.082 141 F CA 0.669 58.670 58.000 0.002 0.000 1.313 141 F CB -0.279 38.710 39.000 -0.017 0.000 1.024 141 F HN 0.151 nan 8.300 nan 0.000 0.495 142 L N -2.453 118.670 121.223 -0.166 0.000 2.591 142 L HA 0.008 4.347 4.340 -0.000 0.000 0.228 142 L C 0.714 177.263 176.870 -0.535 0.000 1.133 142 L CA 0.953 55.526 54.840 -0.444 0.000 0.880 142 L CB -0.541 41.027 42.059 -0.819 0.000 1.033 142 L HN 0.162 nan 8.230 nan 0.000 0.450 143 W N -1.933 119.376 121.300 0.015 0.000 2.998 143 W HA 0.186 4.846 4.660 -0.000 0.000 0.336 143 W C 2.065 178.583 176.519 -0.002 0.000 1.112 143 W CA -0.253 57.096 57.345 0.006 0.000 1.682 143 W CB 0.396 29.849 29.460 -0.010 0.000 1.065 143 W HN 0.064 nan 8.180 nan 0.000 0.570 144 Q N -0.783 119.109 119.800 0.154 0.000 2.165 144 Q HA -0.083 4.257 4.340 -0.000 0.000 0.197 144 Q C 1.424 177.369 176.000 -0.092 0.000 0.952 144 Q CA 1.236 57.046 55.803 0.012 0.000 0.848 144 Q CB -0.182 28.530 28.738 -0.044 0.000 0.931 144 Q HN 0.372 nan 8.270 nan 0.000 0.470 145 Y N 1.006 121.321 120.300 0.025 0.000 2.314 145 Y HA -0.131 4.419 4.550 -0.000 0.000 0.294 145 Y C 2.296 178.184 175.900 -0.020 0.000 1.119 145 Y CA 1.278 59.370 58.100 -0.013 0.000 1.179 145 Y CB 0.172 38.598 38.460 -0.055 0.000 1.025 145 Y HN 0.042 nan 8.280 nan 0.000 0.541 146 K N -0.757 119.702 120.400 0.099 0.000 2.296 146 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 146 K C 2.052 178.717 176.600 0.109 0.000 1.048 146 K CA 1.463 57.785 56.287 0.058 0.000 0.966 146 K CB -0.355 32.113 32.500 -0.053 0.000 0.754 146 K HN -0.004 nan 8.250 nan 0.000 0.466 147 S N 0.404 116.187 115.700 0.138 0.000 2.387 147 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 147 S C 1.844 176.481 174.600 0.061 0.000 1.026 147 S CA 1.180 59.454 58.200 0.123 0.000 0.972 147 S CB -0.578 62.699 63.200 0.130 0.000 0.814 147 S HN 0.628 nan 8.310 nan 0.000 0.477 148 S N 0.681 116.400 115.700 0.032 0.000 2.561 148 S HA 0.304 4.773 4.470 -0.000 0.000 0.225 148 S C 1.755 176.371 174.600 0.027 0.000 0.977 148 S CA 0.624 58.828 58.200 0.007 0.000 0.926 148 S CB -0.249 62.927 63.200 -0.041 0.000 0.769 148 S HN 0.591 nan 8.310 nan 0.000 0.533 149 A N 2.024 124.872 122.820 0.047 0.000 1.975 149 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 149 A C 1.819 179.427 177.584 0.040 0.000 1.170 149 A CA 1.018 53.082 52.037 0.045 0.000 0.656 149 A CB -0.370 18.660 19.000 0.051 0.000 0.821 149 A HN 0.458 nan 8.150 nan 0.000 0.449 150 D N -0.248 120.181 120.400 0.048 0.000 2.183 150 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 150 D C 1.677 177.996 176.300 0.032 0.000 0.969 150 D CA 1.061 55.088 54.000 0.045 0.000 0.842 150 D CB -0.118 40.718 40.800 0.059 0.000 0.957 150 D HN 0.483 nan 8.370 nan 0.000 0.484 151 K N -0.226 120.190 120.400 0.027 0.000 2.459 151 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 151 K C 1.639 178.246 176.600 0.012 0.000 1.030 151 K CA 0.091 56.389 56.287 0.017 0.000 1.026 151 K CB 0.177 32.683 32.500 0.010 0.000 0.809 151 K HN 0.029 nan 8.250 nan 0.000 0.504 152 M N -0.182 119.426 119.600 0.014 0.000 2.367 152 M HA -0.022 4.458 4.480 -0.000 0.000 0.256 152 M C 1.818 178.124 176.300 0.011 0.000 1.091 152 M CA 0.294 55.598 55.300 0.007 0.000 1.049 152 M CB 0.509 33.111 32.600 0.004 0.000 1.406 152 M HN 0.128 nan 8.290 nan 0.000 0.498 153 Q N 0.406 120.218 119.800 0.019 0.000 2.062 153 Q HA -0.167 4.172 4.340 -0.000 0.000 0.196 153 Q C 1.423 177.438 176.000 0.025 0.000 0.967 153 Q CA 1.452 57.269 55.803 0.023 0.000 0.832 153 Q CB 0.082 28.836 28.738 0.027 0.000 0.899 153 Q HN 0.569 nan 8.270 nan 0.000 0.442 154 Q N -0.284 119.530 119.800 0.024 0.000 2.369 154 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 154 Q C 1.603 177.621 176.000 0.030 0.000 0.963 154 Q CA 0.269 56.087 55.803 0.026 0.000 0.894 154 Q CB 0.305 29.057 28.738 0.022 0.000 0.965 154 Q HN 0.290 nan 8.270 nan 0.000 0.475 155 L N 0.442 121.680 121.223 0.024 0.000 2.567 155 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 155 L C 0.644 177.534 176.870 0.033 0.000 1.119 155 L CA 0.915 55.769 54.840 0.023 0.000 0.871 155 L CB -0.066 41.992 42.059 -0.001 0.000 1.036 155 L HN 0.169 nan 8.230 nan 0.000 0.459 156 N N -0.930 117.792 118.700 0.037 0.000 2.250 156 N HA 0.137 4.877 4.740 -0.000 0.000 0.190 156 N C 1.668 177.223 175.510 0.075 0.000 1.116 156 N CA 0.768 53.853 53.050 0.058 0.000 0.881 156 N CB 0.611 39.116 38.487 0.030 0.000 1.006 156 N HN 0.163 nan 8.380 nan 0.000 0.491 157 A N 0.287 123.141 122.820 0.057 0.000 1.930 157 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 157 A C 1.988 179.603 177.584 0.050 0.000 1.176 157 A CA 1.432 53.496 52.037 0.046 0.000 0.632 157 A CB -0.397 18.623 19.000 0.033 0.000 0.819 157 A HN 0.206 nan 8.150 nan 0.000 0.445 158 A N -1.994 120.864 122.820 0.063 0.000 2.218 158 A HA 0.162 4.482 4.320 -0.000 0.000 0.209 158 A C 1.712 179.343 177.584 0.077 0.000 1.168 158 A CA 1.362 53.433 52.037 0.057 0.000 0.804 158 A CB -0.545 18.485 19.000 0.051 0.000 0.834 158 A HN 0.713 nan 8.150 nan 0.000 0.482 159 H N -1.427 117.646 119.070 0.006 0.000 2.476 159 H HA 0.178 4.734 4.556 -0.000 0.000 0.292 159 H C 1.998 177.329 175.328 0.005 0.000 1.019 159 H CA 1.381 57.432 56.048 0.005 0.000 1.330 159 H CB 0.128 29.893 29.762 0.006 0.000 1.451 159 H HN 0.432 nan 8.280 nan 0.000 0.535 160 Q N 0.052 119.903 119.800 0.084 0.000 2.331 160 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 160 Q C 1.954 177.948 176.000 -0.010 0.000 0.944 160 Q CA 0.678 56.500 55.803 0.030 0.000 0.892 160 Q CB 0.329 29.107 28.738 0.066 0.000 0.983 160 Q HN 0.504 nan 8.270 nan 0.000 0.482 161 E N 0.214 120.411 120.200 -0.005 0.000 2.107 161 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 161 E C 0.962 177.543 176.600 -0.033 0.000 0.982 161 E CA 1.212 57.605 56.400 -0.011 0.000 0.809 161 E CB 0.059 29.759 29.700 0.001 0.000 0.756 161 E HN 0.308 nan 8.360 nan 0.000 0.459 162 A N 0.518 123.303 122.820 -0.058 0.000 2.307 162 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 162 A C 1.674 179.188 177.584 -0.117 0.000 1.228 162 A CA -0.025 51.967 52.037 -0.076 0.000 0.857 162 A CB -0.099 18.857 19.000 -0.073 0.000 0.897 162 A HN 0.280 nan 8.150 nan 0.000 0.495 163 L N -2.544 118.604 121.223 -0.125 0.000 2.672 163 L HA 0.421 4.761 4.340 -0.000 0.000 0.236 163 L C 1.769 178.603 176.870 -0.060 0.000 1.092 163 L CA 0.816 55.584 54.840 -0.121 0.000 0.887 163 L CB 0.163 42.127 42.059 -0.158 0.000 1.168 163 L HN 0.309 nan 8.230 nan 0.000 0.502 164 M N -1.153 118.420 119.600 -0.044 0.000 2.486 164 M HA 0.076 4.556 4.480 -0.000 0.000 0.264 164 M C 1.810 178.098 176.300 -0.021 0.000 1.125 164 M CA 1.292 56.578 55.300 -0.024 0.000 1.144 164 M CB 0.058 32.650 32.600 -0.014 0.000 1.353 164 M HN -0.040 nan 8.290 nan 0.000 0.466 165 K N -0.379 120.005 120.400 -0.026 0.000 2.155 165 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 165 K C 1.810 178.398 176.600 -0.021 0.000 1.052 165 K CA 0.976 57.250 56.287 -0.021 0.000 0.948 165 K CB -0.118 32.370 32.500 -0.021 0.000 0.728 165 K HN 0.337 nan 8.250 nan 0.000 0.448 166 L N 1.241 122.448 121.223 -0.027 0.000 2.240 166 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 166 L C 1.164 178.023 176.870 -0.019 0.000 1.106 166 L CA 0.349 55.174 54.840 -0.024 0.000 0.793 166 L CB 0.119 42.159 42.059 -0.033 0.000 0.927 166 L HN 0.110 nan 8.230 nan 0.000 0.446 1134 P HA 0.079 nan 4.420 nan 0.000 0.279 1134 P C 0.599 177.918 177.300 0.032 0.000 1.451 1134 P CA 1.162 64.278 63.100 0.026 0.000 0.783 1134 P CB 0.483 32.187 31.700 0.006 0.000 1.490 1135 S N -1.448 114.283 115.700 0.053 0.000 2.761 1135 S HA 0.306 4.776 4.470 -0.000 0.000 0.273 1135 S C 1.587 176.240 174.600 0.088 0.000 1.073 1135 S CA 0.635 58.873 58.200 0.062 0.000 1.048 1135 S CB -0.267 62.959 63.200 0.044 0.000 0.955 1135 S HN 0.129 nan 8.310 nan 0.000 0.500 1136 A N 0.857 123.726 122.820 0.082 0.000 2.169 1136 A HA 0.423 4.743 4.320 -0.000 0.000 0.210 1136 A C 1.788 179.433 177.584 0.102 0.000 1.168 1136 A CA 0.752 52.842 52.037 0.090 0.000 0.813 1136 A CB -0.287 18.756 19.000 0.072 0.000 0.861 1136 A HN 0.359 nan 8.150 nan 0.000 0.481 1137 V N -1.526 118.450 119.914 0.104 0.000 2.302 1137 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 1137 V C 2.236 178.406 176.094 0.126 0.000 1.036 1137 V CA 1.842 64.204 62.300 0.102 0.000 1.020 1137 V CB -0.911 30.966 31.823 0.091 0.000 0.657 1137 V HN 0.679 nan 8.190 nan 0.000 0.453 1138 Y N 0.325 120.642 120.300 0.028 0.000 2.403 1138 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 1138 Y C 2.216 178.123 175.900 0.011 0.000 1.143 1138 Y CA 1.294 59.405 58.100 0.018 0.000 1.257 1138 Y CB -0.004 38.461 38.460 0.008 0.000 0.984 1138 Y HN 0.043 nan 8.280 nan 0.000 0.550 1139 V N -0.652 119.318 119.914 0.093 0.000 2.407 1139 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 1139 V C 2.390 178.504 176.094 0.033 0.000 1.041 1139 V CA 1.621 63.935 62.300 0.023 0.000 1.040 1139 V CB -1.114 30.769 31.823 0.101 0.000 0.671 1139 V HN 0.454 nan 8.190 nan 0.000 0.455 1140 A N -1.180 121.720 122.820 0.133 0.000 2.206 1140 A HA -0.110 4.210 4.320 -0.000 0.000 0.211 1140 A C 2.094 179.773 177.584 0.159 0.000 1.158 1140 A CA 1.182 53.359 52.037 0.234 0.000 0.761 1140 A CB -0.251 18.853 19.000 0.173 0.000 0.801 1140 A HN 0.584 nan 8.150 nan 0.000 0.473 1141 Q N -1.223 118.591 119.800 0.023 0.000 2.373 1141 Q HA 0.101 4.441 4.340 -0.000 0.000 0.210 1141 Q C 1.370 177.331 176.000 -0.064 0.000 0.913 1141 Q CA 0.202 55.996 55.803 -0.016 0.000 0.911 1141 Q CB 0.020 28.716 28.738 -0.070 0.000 1.040 1141 Q HN 0.445 nan 8.270 nan 0.000 0.521 1142 L N -0.034 121.060 121.223 -0.214 0.000 2.093 1142 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 1142 L C 1.674 178.467 176.870 -0.129 0.000 1.085 1142 L CA 1.701 56.386 54.840 -0.259 0.000 0.755 1142 L CB -0.913 40.910 42.059 -0.393 0.000 0.904 1142 L HN 0.317 nan 8.230 nan 0.000 0.435 1143 Y N -1.245 119.052 120.300 -0.005 0.000 2.097 1143 Y HA -0.354 4.196 4.550 -0.000 0.000 0.282 1143 Y C 2.932 178.815 175.900 -0.028 0.000 1.152 1143 Y CA 1.904 60.015 58.100 0.018 0.000 1.136 1143 Y CB -0.491 38.010 38.460 0.068 0.000 0.975 1143 Y HN 0.285 nan 8.280 nan 0.000 0.498 1144 H N -0.189 118.923 119.070 0.071 0.000 2.387 1144 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 1144 H C 2.282 177.561 175.328 -0.082 0.000 1.090 1144 H CA 2.146 58.166 56.048 -0.046 0.000 1.332 1144 H CB -0.058 29.680 29.762 -0.039 0.000 1.386 1144 H HN 0.337 nan 8.280 nan 0.000 0.516 1145 Q N -0.238 119.521 119.800 -0.068 0.000 2.033 1145 Q HA -0.072 4.268 4.340 -0.000 0.000 0.196 1145 Q C 2.348 178.268 176.000 -0.134 0.000 0.970 1145 Q CA 1.532 57.262 55.803 -0.122 0.000 0.828 1145 Q CB 0.176 28.887 28.738 -0.045 0.000 0.895 1145 Q HN 0.445 nan 8.270 nan 0.000 0.440 1146 V N 1.249 121.115 119.914 -0.080 0.000 2.515 1146 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 1146 V C 2.412 178.465 176.094 -0.069 0.000 1.058 1146 V CA 1.868 64.149 62.300 -0.031 0.000 1.064 1146 V CB -0.536 31.311 31.823 0.040 0.000 0.675 1146 V HN 0.471 nan 8.190 nan 0.000 0.461 1147 S N -0.880 114.726 115.700 -0.157 0.000 2.446 1147 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 1147 S C 1.126 175.584 174.600 -0.236 0.000 1.016 1147 S CA 0.562 58.590 58.200 -0.287 0.000 0.943 1147 S CB -0.276 62.710 63.200 -0.356 0.000 0.786 1147 S HN 0.586 nan 8.310 nan 0.000 0.508 1148 K N 0.999 121.217 120.400 -0.304 0.000 3.129 1148 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 1148 K C -0.229 176.126 176.600 -0.408 0.000 1.123 1148 K CA 1.005 57.054 56.287 -0.397 0.000 0.800 1148 K CB -2.232 30.043 32.500 -0.375 0.000 1.238 1148 K HN 0.842 nan 8.250 nan 0.000 0.492 1149 I N -2.208 118.111 120.570 -0.418 0.000 2.934 1149 I HA 0.570 4.740 4.170 -0.000 0.000 0.306 1149 I C -0.616 175.177 176.117 -0.539 0.000 1.110 1149 I CA -0.955 60.088 61.300 -0.429 0.000 1.019 1149 I CB 2.331 40.049 38.000 -0.469 0.000 1.227 1149 I HN 0.125 nan 8.210 nan 0.000 0.434 1150 E N 2.985 122.888 120.200 -0.496 0.000 2.304 1150 E HA 0.358 4.708 4.350 -0.000 0.000 0.277 1150 E C -2.069 174.311 176.600 -0.368 0.000 0.898 1150 E CA -0.806 55.345 56.400 -0.415 0.000 0.764 1150 E CB 1.099 30.776 29.700 -0.038 0.000 1.216 1150 E HN 0.693 nan 8.360 nan 0.000 0.419 1151 W N 1.826 123.102 121.300 -0.040 0.000 2.150 1151 W HA 0.210 4.869 4.660 -0.000 0.000 0.341 1151 W C 1.341 177.782 176.519 -0.131 0.000 1.276 1151 W CA -0.357 56.871 57.345 -0.195 0.000 1.238 1151 W CB 0.750 29.923 29.460 -0.478 0.000 1.128 1151 W HN 0.765 nan 8.180 nan 0.000 0.581 1152 E N 0.326 120.601 120.200 0.124 0.000 2.364 1152 E HA -0.084 4.265 4.350 -0.000 0.000 0.196 1152 E C 0.087 176.837 176.600 0.249 0.000 0.990 1152 E CA 0.193 56.693 56.400 0.167 0.000 0.886 1152 E CB -0.045 29.736 29.700 0.134 0.000 0.866 1152 E HN 0.595 nan 8.360 nan 0.000 0.493 1153 Y N -0.399 119.975 120.300 0.124 0.000 4.851 1153 Y HA -0.286 4.264 4.550 -0.000 0.000 0.235 1153 Y C 0.451 176.378 175.900 0.046 0.000 0.998 1153 Y CA 1.174 59.314 58.100 0.067 0.000 1.980 1153 Y CB -1.437 37.060 38.460 0.062 0.000 1.561 1153 Y HN 0.189 nan 8.280 nan 0.000 0.585 1154 E N 0.108 120.395 120.200 0.145 0.000 2.511 1154 E HA 0.168 4.518 4.350 -0.000 0.000 0.214 1154 E C 0.672 177.310 176.600 0.063 0.000 1.062 1154 E CA 0.461 56.922 56.400 0.101 0.000 1.213 1154 E CB -0.335 29.427 29.700 0.102 0.000 1.214 1154 E HN 0.560 nan 8.360 nan 0.000 0.441 1155 C N 0.484 119.796 119.300 0.019 0.000 2.379 1155 C HA 0.189 4.649 4.460 -0.000 0.000 0.346 1155 C C 0.466 175.428 174.990 -0.045 0.000 1.305 1155 C CA -0.882 58.111 59.018 -0.042 0.000 1.657 1155 C CB -1.393 26.276 27.740 -0.117 0.000 1.739 1155 C HN 0.289 nan 8.230 nan 0.000 0.594 1156 E N 0.249 120.447 120.200 -0.002 0.000 8.077 1156 E HA -0.180 4.169 4.350 -0.000 0.000 0.162 1156 E C -2.514 174.077 176.600 -0.016 0.000 1.458 1156 E CA 0.812 57.210 56.400 -0.002 0.000 2.527 1156 E CB -1.727 27.970 29.700 -0.006 0.000 1.500 1156 E HN 0.435 nan 8.360 nan 0.000 0.455 1157 P HA 0.374 nan 4.420 nan 0.000 0.209 1157 P C 0.456 177.733 177.300 -0.039 0.000 1.843 1157 P CA 0.894 63.980 63.100 -0.023 0.000 0.985 1157 P CB 0.134 31.826 31.700 -0.013 0.000 1.904 1158 G N 0.233 108.998 108.800 -0.059 0.000 3.611 1158 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 1158 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 1158 G C 0.164 175.001 174.900 -0.105 0.000 1.023 1158 G CA -0.389 44.666 45.100 -0.075 0.000 0.887 1158 G HN 0.228 nan 8.290 nan 0.000 0.420 1159 M N 1.310 120.840 119.600 -0.117 0.000 2.036 1159 M HA 0.535 5.015 4.480 -0.000 0.000 0.276 1159 M C 0.647 176.829 176.300 -0.196 0.000 1.262 1159 M CA -0.306 54.895 55.300 -0.166 0.000 1.097 1159 M CB 1.228 33.701 32.600 -0.213 0.000 1.386 1159 M HN 0.451 nan 8.290 nan 0.000 0.482 1160 V N 0.091 119.871 119.914 -0.223 0.000 2.495 1160 V HA 0.806 4.926 4.120 -0.000 0.000 0.298 1160 V C -1.037 174.973 176.094 -0.140 0.000 1.031 1160 V CA -0.685 61.490 62.300 -0.209 0.000 0.871 1160 V CB 1.613 33.305 31.823 -0.218 0.000 0.988 1160 V HN 0.823 nan 8.190 nan 0.000 0.432 1161 K N 3.249 123.630 120.400 -0.032 0.000 2.468 1161 K HA 0.950 5.270 4.320 -0.000 0.000 0.252 1161 K C -0.303 176.424 176.600 0.212 0.000 0.932 1161 K CA 0.486 56.817 56.287 0.075 0.000 0.794 1161 K CB 2.003 34.536 32.500 0.055 0.000 1.241 1161 K HN 1.473 nan 8.250 nan 0.000 0.428 1162 G N 2.189 111.110 108.800 0.201 0.000 2.428 1162 G HA2 0.453 4.413 3.960 -0.000 0.000 0.304 1162 G HA3 0.453 4.413 3.960 -0.000 0.000 0.304 1162 G C -1.783 173.165 174.900 0.080 0.000 1.303 1162 G CA -0.712 44.475 45.100 0.146 0.000 0.825 1162 G HN 0.355 nan 8.290 nan 0.000 0.484 1163 I N 0.608 121.180 120.570 0.004 0.000 2.689 1163 I HA 0.512 4.682 4.170 -0.000 0.000 0.299 1163 I C -0.284 175.819 176.117 -0.024 0.000 1.059 1163 I CA -0.640 60.665 61.300 0.009 0.000 1.055 1163 I CB 1.715 39.715 38.000 0.000 0.000 1.243 1163 I HN 0.724 nan 8.210 nan 0.000 0.425 1172 P HA 0.364 nan 4.420 nan 0.000 0.293 1172 P C -0.744 176.644 177.300 0.146 0.000 1.300 1172 P CA -0.346 62.814 63.100 0.100 0.000 0.792 1172 P CB 0.284 32.030 31.700 0.077 0.000 0.925 1173 I N 0.218 120.891 120.570 0.171 0.000 2.336 1173 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 1173 I C -0.395 175.857 176.117 0.224 0.000 0.991 1173 I CA -0.429 61.005 61.300 0.224 0.000 1.227 1173 I CB 1.377 39.525 38.000 0.247 0.000 1.366 1173 I HN 0.379 nan 8.210 nan 0.000 0.466 1174 H N 7.569 126.674 119.070 0.059 0.000 3.177 1174 H HA 0.535 5.091 4.556 -0.000 0.000 0.314 1174 H C -1.893 173.410 175.328 -0.042 0.000 1.059 1174 H CA -0.457 55.601 56.048 0.017 0.000 1.515 1174 H CB 1.606 31.378 29.762 0.017 0.000 1.672 1174 H HN 0.678 nan 8.280 nan 0.000 0.514 1175 L N 3.423 124.523 121.223 -0.204 0.000 2.362 1175 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 1175 L C 1.346 178.095 176.870 -0.202 0.000 1.002 1175 L CA -0.687 54.053 54.840 -0.167 0.000 0.818 1175 L CB 2.085 44.071 42.059 -0.122 0.000 1.298 1175 L HN 0.523 nan 8.230 nan 0.000 0.420 1176 D N 0.941 121.259 120.400 -0.137 0.000 2.103 1176 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 1176 D C 1.501 177.734 176.300 -0.112 0.000 0.978 1176 D CA 1.921 55.848 54.000 -0.122 0.000 0.829 1176 D CB 0.538 41.286 40.800 -0.085 0.000 0.981 1176 D HN 0.796 nan 8.370 nan 0.000 0.464 1177 S N -1.752 113.892 115.700 -0.093 0.000 2.061 1177 S HA -0.317 4.152 4.470 -0.000 0.000 0.236 1177 S C 1.589 176.147 174.600 -0.070 0.000 1.096 1177 S CA 2.577 60.732 58.200 -0.076 0.000 1.537 1177 S CB -2.816 60.328 63.200 -0.094 0.000 1.961 1177 S HN 0.435 nan 8.310 nan 0.000 0.571 1178 T N -1.042 113.469 114.554 -0.072 0.000 2.942 1178 T HA 0.174 4.524 4.350 -0.000 0.000 0.265 1178 T C 1.204 175.866 174.700 -0.064 0.000 1.062 1178 T CA 1.374 63.438 62.100 -0.061 0.000 1.139 1178 T CB -0.258 68.578 68.868 -0.053 0.000 0.883 1178 T HN 0.800 nan 8.240 nan 0.000 0.468 1179 Q N 0.310 120.063 119.800 -0.078 0.000 2.404 1179 Q HA 0.543 4.883 4.340 -0.000 0.000 0.368 1179 Q C -1.514 174.402 176.000 -0.140 0.000 0.939 1179 Q CA -0.510 55.236 55.803 -0.095 0.000 1.099 1179 Q CB -0.069 28.617 28.738 -0.087 0.000 1.284 1179 Q HN 0.268 nan 8.270 nan 0.000 0.421 1180 L N 0.432 121.581 121.223 -0.124 0.000 2.592 1180 L HA 0.372 4.711 4.340 -0.000 0.000 0.258 1180 L C -0.507 176.332 176.870 -0.052 0.000 0.926 1180 L CA -0.325 54.422 54.840 -0.155 0.000 0.885 1180 L CB 2.077 44.054 42.059 -0.136 0.000 1.380 1180 L HN 0.366 nan 8.230 nan 0.000 0.415 1181 S N 2.294 117.986 115.700 -0.014 0.000 2.593 1181 S HA 0.428 4.897 4.470 -0.000 0.000 0.269 1181 S C 1.203 175.865 174.600 0.105 0.000 1.334 1181 S CA -0.410 57.820 58.200 0.050 0.000 1.015 1181 S CB 1.159 64.402 63.200 0.071 0.000 0.912 1181 S HN 0.636 nan 8.310 nan 0.000 0.541 1182 R N 0.968 121.511 120.500 0.072 0.000 2.083 1182 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 1182 R C 2.353 178.723 176.300 0.115 0.000 1.137 1182 R CA 1.834 57.978 56.100 0.074 0.000 0.951 1182 R CB -0.420 29.908 30.300 0.047 0.000 0.851 1182 R HN 0.765 nan 8.270 nan 0.000 0.434 1183 K N -0.022 120.450 120.400 0.120 0.000 2.147 1183 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 1183 K C 1.889 178.587 176.600 0.164 0.000 1.049 1183 K CA 1.170 57.533 56.287 0.127 0.000 0.936 1183 K CB -0.123 32.438 32.500 0.102 0.000 0.722 1183 K HN 0.055 nan 8.250 nan 0.000 0.446 1184 F N 1.353 121.338 119.950 0.058 0.000 2.134 1184 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 1184 F C 1.677 177.539 175.800 0.103 0.000 1.097 1184 F CA 1.319 59.361 58.000 0.069 0.000 1.264 1184 F CB -0.024 38.994 39.000 0.031 0.000 1.001 1184 F HN -0.056 nan 8.300 nan 0.000 0.479 1185 I N -0.604 120.113 120.570 0.245 0.000 2.142 1185 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 1185 I C 2.503 178.702 176.117 0.137 0.000 1.078 1185 I CA 1.468 62.867 61.300 0.165 0.000 1.343 1185 I CB -0.842 37.234 38.000 0.127 0.000 1.046 1185 I HN 0.049 nan 8.210 nan 0.000 0.405 1186 S N 0.623 116.417 115.700 0.156 0.000 2.359 1186 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 1186 S C 1.659 176.425 174.600 0.277 0.000 1.039 1186 S CA 1.807 60.154 58.200 0.244 0.000 1.042 1186 S CB -0.439 62.914 63.200 0.256 0.000 0.915 1186 S HN 0.442 nan 8.310 nan 0.000 0.439 1187 D N -0.128 120.355 120.400 0.138 0.000 2.144 1187 D HA -0.104 4.535 4.640 -0.000 0.000 0.199 1187 D C 1.619 177.914 176.300 -0.008 0.000 0.984 1187 D CA 0.984 55.023 54.000 0.064 0.000 0.834 1187 D CB -0.377 40.400 40.800 -0.038 0.000 0.955 1187 D HN 0.540 nan 8.370 nan 0.000 0.465 1188 Y N 1.164 121.322 120.300 -0.238 0.000 2.242 1188 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 1188 Y C 2.135 177.945 175.900 -0.150 0.000 1.137 1188 Y CA 1.121 59.066 58.100 -0.259 0.000 1.181 1188 Y CB -0.146 38.109 38.460 -0.342 0.000 0.989 1188 Y HN -0.100 nan 8.280 nan 0.000 0.527 1189 L N -1.802 119.407 121.223 -0.024 0.000 2.072 1189 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 1189 L C 1.942 178.626 176.870 -0.309 0.000 1.079 1189 L CA 1.277 56.005 54.840 -0.188 0.000 0.752 1189 L CB -0.719 41.254 42.059 -0.143 0.000 0.906 1189 L HN 0.289 nan 8.230 nan 0.000 0.436 1190 W N 0.076 121.315 121.300 -0.102 0.000 2.595 1190 W HA -0.107 4.553 4.660 -0.000 0.000 0.257 1190 W C 2.822 179.255 176.519 -0.142 0.000 1.267 1190 W CA 0.905 58.193 57.345 -0.095 0.000 1.300 1190 W CB -0.206 29.225 29.460 -0.049 0.000 1.120 1190 W HN 0.191 nan 8.180 nan 0.000 0.618 1191 S N -0.185 115.501 115.700 -0.024 0.000 2.489 1191 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 1191 S C 1.476 175.964 174.600 -0.186 0.000 0.995 1191 S CA 0.726 58.862 58.200 -0.106 0.000 0.934 1191 S CB -0.582 62.511 63.200 -0.177 0.000 0.771 1191 S HN 0.329 nan 8.310 nan 0.000 0.522 1192 L N 0.722 121.764 121.223 -0.302 0.000 2.416 1192 L HA 0.340 4.680 4.340 -0.000 0.000 0.216 1192 L C 1.484 178.211 176.870 -0.239 0.000 1.098 1192 L CA -0.133 54.466 54.840 -0.401 0.000 0.840 1192 L CB -0.229 41.364 42.059 -0.776 0.000 0.981 1192 L HN 0.217 nan 8.230 nan 0.000 0.462 1193 V N 0.000 119.846 119.914 -0.113 0.000 2.409 1193 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1193 V CA 0.000 62.322 62.300 0.037 0.000 1.235 1193 V CB 0.000 31.882 31.823 0.098 0.000 1.184 1193 V HN 0.000 nan 8.190 nan 0.000 0.556