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 1f3o_1_A DATA FIRST_RESID 2 DATA SEQUENCE IKLKNVTKTY KXGEEIIYAL KNVNLNIKEG EFVSIXGPSG SGKSTXLNII DATA SEQUENCE GCLDKPTEGE VYIDNIKTND LDDDELTKIR RDKIGFVFQQ FNLIPLLTAL DATA SEQUENCE ENVELPLIFK YRGAXSGEER RKRALECLKX AELEERFANH KPNQLSGGQQ DATA SEQUENCE QRVAIARALA NNPPIILADE PTGALDSKTG EKIXQLLKKL NEEDGKTVVV DATA SEQUENCE VTHDINVARF GERIIYLKDG EVEREEKLRG F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.146 176.117 0.049 0.000 1.063 2 I CA 0.000 61.316 61.300 0.026 0.000 1.566 2 I CB 0.000 38.001 38.000 0.002 0.000 1.214 3 K N 6.200 126.661 120.400 0.101 0.000 2.501 3 K HA 0.795 5.116 4.320 0.001 0.000 0.252 3 K C -2.238 174.471 176.600 0.182 0.000 0.934 3 K CA -0.607 55.751 56.287 0.119 0.000 0.797 3 K CB 2.484 35.032 32.500 0.081 0.000 1.270 3 K HN 0.623 nan 8.250 nan 0.000 0.431 4 L N 3.225 124.523 121.223 0.126 0.000 2.381 4 L HA 0.550 4.891 4.340 0.001 0.000 0.268 4 L C -0.991 175.947 176.870 0.113 0.000 0.997 4 L CA -0.844 54.071 54.840 0.124 0.000 0.818 4 L CB 2.214 44.319 42.059 0.076 0.000 1.310 4 L HN 0.623 nan 8.230 nan 0.000 0.416 5 K N 3.511 123.988 120.400 0.128 0.000 2.613 5 K HA 0.291 4.611 4.320 0.001 0.000 0.248 5 K C -0.449 176.195 176.600 0.074 0.000 0.959 5 K CA -0.457 55.890 56.287 0.101 0.000 0.855 5 K CB 0.789 33.371 32.500 0.136 0.000 1.143 5 K HN 0.650 nan 8.250 nan 0.000 0.437 6 N N 1.564 120.295 118.700 0.052 0.000 2.721 6 N HA -0.164 4.577 4.740 0.001 0.000 0.249 6 N C -0.434 175.098 175.510 0.037 0.000 1.072 6 N CA 0.814 53.888 53.050 0.039 0.000 0.710 6 N CB -0.851 37.657 38.487 0.035 0.000 0.993 6 N HN 0.243 nan 8.380 nan 0.000 0.547 7 V N 0.849 120.787 119.914 0.040 0.000 2.637 7 V HA 0.182 4.303 4.120 0.001 0.000 0.296 7 V C 0.996 177.112 176.094 0.037 0.000 1.046 7 V CA 0.554 62.874 62.300 0.033 0.000 1.066 7 V CB 1.662 33.506 31.823 0.035 0.000 0.968 7 V HN 0.186 nan 8.190 nan 0.000 0.483 8 T N 4.707 119.280 114.554 0.031 0.000 2.909 8 T HA 0.582 4.932 4.350 0.001 0.000 0.299 8 T C -0.857 173.847 174.700 0.006 0.000 1.073 8 T CA -0.819 61.312 62.100 0.052 0.000 0.999 8 T CB 1.834 70.753 68.868 0.085 0.000 1.098 8 T HN 0.583 nan 8.240 nan 0.000 0.477 9 K N 1.895 122.289 120.400 -0.011 0.000 2.668 9 K HA 0.561 4.882 4.320 0.001 0.000 0.246 9 K C -0.954 175.469 176.600 -0.294 0.000 0.976 9 K CA -0.255 55.931 56.287 -0.168 0.000 0.902 9 K CB 1.110 33.524 32.500 -0.145 0.000 1.172 9 K HN 0.592 nan 8.250 nan 0.000 0.452 10 T N 3.434 117.745 114.554 -0.405 0.000 2.929 10 T HA 0.453 4.804 4.350 0.001 0.000 0.284 10 T C -1.074 173.231 174.700 -0.659 0.000 1.014 10 T CA -0.243 61.573 62.100 -0.472 0.000 1.051 10 T CB 0.467 69.072 68.868 -0.438 0.000 1.028 10 T HN 0.355 nan 8.240 nan 0.000 0.485 11 Y N 1.594 121.803 120.300 -0.152 0.000 2.426 11 Y HA 0.366 4.916 4.550 0.001 0.000 0.325 11 Y C 0.762 176.594 175.900 -0.113 0.000 0.989 11 Y CA -1.026 57.015 58.100 -0.100 0.000 1.284 11 Y CB 1.027 39.448 38.460 -0.065 0.000 1.104 11 Y HN 0.370 nan 8.280 nan 0.000 0.481 15 E N 0.983 121.180 120.200 -0.005 0.000 2.481 15 E HA 0.137 4.487 4.350 0.001 0.000 0.195 15 E C -0.199 176.400 176.600 -0.002 0.000 1.047 15 E CA 0.381 56.779 56.400 -0.003 0.000 0.867 15 E CB 0.334 30.035 29.700 0.001 0.000 0.858 15 E HN 0.444 nan 8.360 nan 0.000 0.513 16 E N 1.384 121.581 120.200 -0.006 0.000 2.073 16 E HA 0.275 4.625 4.350 0.001 0.000 0.269 16 E C -0.639 175.943 176.600 -0.031 0.000 0.917 16 E CA -0.225 56.171 56.400 -0.006 0.000 0.757 16 E CB 1.382 31.084 29.700 0.004 0.000 1.111 16 E HN 0.078 nan 8.360 nan 0.000 0.410 17 I N 4.866 125.400 120.570 -0.060 0.000 2.301 17 I HA 0.166 4.337 4.170 0.001 0.000 0.292 17 I C -0.249 175.736 176.117 -0.220 0.000 1.046 17 I CA -0.449 60.743 61.300 -0.179 0.000 1.282 17 I CB 0.344 38.212 38.000 -0.220 0.000 1.409 17 I HN 0.343 nan 8.210 nan 0.000 0.484 18 I N 7.168 127.628 120.570 -0.184 0.000 2.392 18 I HA 0.271 4.442 4.170 0.001 0.000 0.295 18 I C -0.399 175.633 176.117 -0.142 0.000 0.985 18 I CA -0.726 60.540 61.300 -0.057 0.000 1.221 18 I CB 1.255 39.295 38.000 0.066 0.000 1.366 18 I HN 0.326 nan 8.210 nan 0.000 0.467 19 Y N 3.680 124.029 120.300 0.083 0.000 2.331 19 Y HA 0.490 5.041 4.550 0.001 0.000 0.338 19 Y C 0.872 176.837 175.900 0.109 0.000 0.976 19 Y CA -0.495 57.645 58.100 0.067 0.000 1.137 19 Y CB 1.832 40.313 38.460 0.035 0.000 1.172 19 Y HN 0.677 nan 8.280 nan 0.000 0.478 20 A N 3.506 126.485 122.820 0.266 0.000 1.973 20 A HA 0.375 4.696 4.320 0.001 0.000 0.210 20 A C 0.065 177.759 177.584 0.183 0.000 1.200 20 A CA 0.562 52.754 52.037 0.259 0.000 0.707 20 A CB 0.364 19.633 19.000 0.449 0.000 0.862 20 A HN 0.640 nan 8.150 nan 0.000 0.461 21 L N 0.624 121.942 121.223 0.157 0.000 2.438 21 L HA 0.407 4.748 4.340 0.001 0.000 0.270 21 L C -1.387 175.551 176.870 0.113 0.000 0.972 21 L CA -0.519 54.389 54.840 0.113 0.000 0.831 21 L CB 2.323 44.433 42.059 0.086 0.000 1.273 21 L HN 0.123 nan 8.230 nan 0.000 0.405 22 K N 3.464 123.912 120.400 0.079 0.000 2.413 22 K HA 0.368 4.689 4.320 0.001 0.000 0.257 22 K C -0.401 176.211 176.600 0.020 0.000 0.946 22 K CA -0.925 55.385 56.287 0.039 0.000 0.823 22 K CB 1.413 33.894 32.500 -0.032 0.000 1.109 22 K HN 0.437 nan 8.250 nan 0.000 0.427 23 N N 0.605 119.316 118.700 0.018 0.000 2.701 23 N HA -0.172 4.568 4.740 0.001 0.000 0.257 23 N C -0.545 174.979 175.510 0.023 0.000 0.969 23 N CA 0.595 53.654 53.050 0.016 0.000 0.786 23 N CB -1.126 37.359 38.487 -0.002 0.000 0.917 23 N HN 0.254 nan 8.380 nan 0.000 0.541 24 V N 0.950 120.884 119.914 0.034 0.000 2.583 24 V HA 0.178 4.299 4.120 0.001 0.000 0.287 24 V C 0.721 176.839 176.094 0.040 0.000 1.051 24 V CA -0.300 62.023 62.300 0.039 0.000 1.010 24 V CB 1.323 33.174 31.823 0.046 0.000 0.988 24 V HN 0.270 nan 8.190 nan 0.000 0.478 25 N N 4.205 122.928 118.700 0.038 0.000 2.352 25 N HA 0.701 5.442 4.740 0.001 0.000 0.291 25 N C -1.226 174.305 175.510 0.036 0.000 1.040 25 N CA -0.442 52.630 53.050 0.037 0.000 0.864 25 N CB 2.858 41.363 38.487 0.029 0.000 1.440 25 N HN 0.470 nan 8.380 nan 0.000 0.483 26 L N 2.061 123.307 121.223 0.037 0.000 2.600 26 L HA 0.584 4.925 4.340 0.001 0.000 0.257 26 L C -1.692 175.194 176.870 0.028 0.000 1.048 26 L CA -0.486 54.373 54.840 0.032 0.000 0.869 26 L CB 2.502 44.582 42.059 0.036 0.000 1.482 26 L HN 0.633 nan 8.230 nan 0.000 0.408 27 N N 1.863 120.574 118.700 0.018 0.000 2.752 27 N HA 0.439 5.180 4.740 0.001 0.000 0.268 27 N C -1.990 173.523 175.510 0.005 0.000 1.190 27 N CA -0.361 52.694 53.050 0.009 0.000 0.897 27 N CB 0.875 39.358 38.487 -0.007 0.000 1.515 27 N HN 0.514 nan 8.380 nan 0.000 0.567 28 I N 2.813 123.386 120.570 0.006 0.000 2.325 28 I HA 0.255 4.426 4.170 0.001 0.000 0.291 28 I C 0.679 176.792 176.117 -0.006 0.000 1.019 28 I CA -0.520 60.781 61.300 0.001 0.000 1.302 28 I CB 1.047 39.044 38.000 -0.003 0.000 1.401 28 I HN 0.393 nan 8.210 nan 0.000 0.485 29 K N 4.312 124.708 120.400 -0.006 0.000 2.219 29 K HA 0.116 4.437 4.320 0.001 0.000 0.258 29 K C 0.281 176.874 176.600 -0.012 0.000 1.008 29 K CA -0.433 55.848 56.287 -0.010 0.000 0.928 29 K CB 0.822 33.316 32.500 -0.010 0.000 0.983 29 K HN 0.520 nan 8.250 nan 0.000 0.484 30 E N 0.546 120.737 120.200 -0.014 0.000 2.415 30 E HA -0.027 4.323 4.350 0.001 0.000 0.263 30 E C 0.290 176.881 176.600 -0.015 0.000 0.995 30 E CA 0.547 56.936 56.400 -0.018 0.000 0.915 30 E CB 0.129 29.820 29.700 -0.015 0.000 0.951 30 E HN 0.725 nan 8.360 nan 0.000 0.449 31 G N 3.834 112.620 108.800 -0.023 0.000 2.273 31 G HA2 -0.337 3.624 3.960 0.001 0.000 0.280 31 G HA3 -0.337 3.624 3.960 0.001 0.000 0.280 31 G C -0.113 174.790 174.900 0.006 0.000 1.047 31 G CA 0.765 45.856 45.100 -0.016 0.000 0.869 31 G HN 0.616 nan 8.290 nan 0.000 0.502 32 E N -0.697 119.506 120.200 0.005 0.000 2.176 32 E HA 0.588 4.938 4.350 0.001 0.000 0.267 32 E C -0.596 176.054 176.600 0.083 0.000 0.893 32 E CA -1.251 55.176 56.400 0.044 0.000 0.761 32 E CB 0.785 30.499 29.700 0.023 0.000 1.133 32 E HN 0.193 nan 8.360 nan 0.000 0.409 33 F N 5.414 125.354 119.950 -0.017 0.000 2.413 33 F HA 0.343 4.871 4.527 0.001 0.000 0.359 33 F C -0.997 174.796 175.800 -0.012 0.000 1.122 33 F CA -0.544 57.451 58.000 -0.009 0.000 1.160 33 F CB 0.616 39.623 39.000 0.013 0.000 1.146 33 F HN 0.205 nan 8.300 nan 0.000 0.514 34 V N 4.349 124.481 119.914 0.363 0.000 2.769 34 V HA 0.485 4.606 4.120 0.001 0.000 0.312 34 V C -0.715 175.519 176.094 0.233 0.000 1.061 34 V CA -0.698 61.737 62.300 0.225 0.000 0.931 34 V CB 2.321 34.197 31.823 0.089 0.000 1.010 34 V HN 0.721 nan 8.190 nan 0.000 0.433 35 S N 3.422 119.203 115.700 0.135 0.000 2.532 35 S HA 0.767 5.238 4.470 0.001 0.000 0.299 35 S C -0.586 174.005 174.600 -0.015 0.000 1.105 35 S CA -0.378 57.873 58.200 0.085 0.000 1.018 35 S CB 1.740 64.983 63.200 0.071 0.000 1.021 35 S HN 0.458 nan 8.310 nan 0.000 0.483 39 P HA 0.302 nan 4.420 nan 0.000 0.273 39 P C 0.225 177.545 177.300 0.035 0.000 1.250 39 P CA -0.205 62.929 63.100 0.058 0.000 0.793 39 P CB 0.626 32.352 31.700 0.043 0.000 1.011 40 S N 0.340 116.028 115.700 -0.021 0.000 2.506 40 S HA 0.372 4.843 4.470 0.001 0.000 0.291 40 S C 1.351 175.951 174.600 -0.001 0.000 1.230 40 S CA 0.908 59.094 58.200 -0.023 0.000 1.107 40 S CB -0.938 62.220 63.200 -0.071 0.000 0.942 40 S HN 0.891 nan 8.310 nan 0.000 0.502 41 G N 2.676 111.486 108.800 0.017 0.000 2.336 41 G HA2 -0.234 3.727 3.960 0.001 0.000 0.194 41 G HA3 -0.234 3.727 3.960 0.001 0.000 0.194 41 G C 1.149 176.076 174.900 0.046 0.000 0.999 41 G CA 0.142 45.256 45.100 0.024 0.000 0.669 41 G HN 0.580 nan 8.290 nan 0.000 0.482 42 S N -0.067 115.665 115.700 0.054 0.000 2.374 42 S HA 0.229 4.700 4.470 0.001 0.000 0.227 42 S C 2.202 176.847 174.600 0.075 0.000 1.037 42 S CA 2.716 60.956 58.200 0.066 0.000 1.024 42 S CB -0.288 62.955 63.200 0.071 0.000 0.861 42 S HN 2.248 nan 8.310 nan 0.000 0.456 43 G N 0.075 108.920 108.800 0.074 0.000 2.198 43 G HA2 -0.157 3.804 3.960 0.001 0.000 0.156 43 G HA3 -0.157 3.804 3.960 0.001 0.000 0.156 43 G C 0.622 175.573 174.900 0.085 0.000 1.012 43 G CA 0.279 45.433 45.100 0.090 0.000 0.692 43 G HN 0.408 nan 8.290 nan 0.000 0.492 44 K N 0.991 121.435 120.400 0.073 0.000 1.980 44 K HA -0.135 4.186 4.320 0.001 0.000 0.223 44 K C 2.588 179.235 176.600 0.078 0.000 1.052 44 K CA 2.039 58.368 56.287 0.070 0.000 0.974 44 K CB -0.533 32.009 32.500 0.069 0.000 0.734 44 K HN 0.268 nan 8.250 nan 0.000 0.447 45 S N 0.865 116.612 115.700 0.079 0.000 2.387 45 S HA -0.119 4.352 4.470 0.001 0.000 0.230 45 S C 1.179 175.837 174.600 0.096 0.000 1.035 45 S CA 1.282 59.534 58.200 0.087 0.000 1.014 45 S CB -0.524 62.718 63.200 0.069 0.000 0.836 45 S HN 0.376 nan 8.310 nan 0.000 0.466 49 N N -0.132 118.664 118.700 0.160 0.000 2.250 49 N HA 0.071 4.812 4.740 0.001 0.000 0.181 49 N C 1.613 177.208 175.510 0.141 0.000 1.017 49 N CA 1.587 54.733 53.050 0.159 0.000 0.866 49 N CB 0.239 38.795 38.487 0.115 0.000 0.985 49 N HN 0.301 nan 8.380 nan 0.000 0.429 50 I N 1.157 121.793 120.570 0.109 0.000 2.163 50 I HA -0.201 3.970 4.170 0.001 0.000 0.240 50 I C 1.926 178.088 176.117 0.075 0.000 1.081 50 I CA 1.083 62.430 61.300 0.078 0.000 1.353 50 I CB -0.200 37.835 38.000 0.059 0.000 1.054 50 I HN 0.114 nan 8.210 nan 0.000 0.407 51 I N 0.816 121.430 120.570 0.074 0.000 2.361 51 I HA -0.199 3.971 4.170 0.001 0.000 0.251 51 I C 2.404 178.553 176.117 0.052 0.000 1.133 51 I CA 1.458 62.785 61.300 0.047 0.000 1.413 51 I CB -0.730 37.286 38.000 0.027 0.000 1.073 51 I HN 0.266 nan 8.210 nan 0.000 0.424 52 G N -0.964 107.921 108.800 0.142 0.000 2.744 52 G HA2 -0.091 3.870 3.960 0.001 0.000 0.211 52 G HA3 -0.091 3.870 3.960 0.001 0.000 0.211 52 G C 1.023 176.103 174.900 0.299 0.000 1.143 52 G CA 0.501 45.771 45.100 0.283 0.000 0.788 52 G HN 0.558 nan 8.290 nan 0.000 0.534 53 C N -1.146 118.252 119.300 0.163 0.000 4.475 53 C HA -0.143 4.318 4.460 0.001 0.000 0.280 53 C C 2.069 177.122 174.990 0.104 0.000 1.338 53 C CA 0.415 59.498 59.018 0.107 0.000 1.893 53 C CB -2.336 25.456 27.740 0.087 0.000 1.299 53 C HN 0.504 nan 8.230 nan 0.000 0.767 54 L N -0.396 120.900 121.223 0.121 0.000 2.446 54 L HA 0.210 4.550 4.340 0.001 0.000 0.219 54 L C 0.981 177.877 176.870 0.043 0.000 1.116 54 L CA 1.211 56.088 54.840 0.063 0.000 0.844 54 L CB -0.082 42.006 42.059 0.048 0.000 0.970 54 L HN 0.464 nan 8.230 nan 0.000 0.457 55 D N -0.589 119.844 120.400 0.054 0.000 2.583 55 D HA 0.344 4.985 4.640 0.001 0.000 0.248 55 D C -1.130 175.183 176.300 0.023 0.000 1.209 55 D CA -0.569 53.455 54.000 0.040 0.000 0.848 55 D CB 1.949 42.787 40.800 0.063 0.000 1.431 55 D HN -0.176 nan 8.370 nan 0.000 0.436 56 K N 1.672 122.074 120.400 0.003 0.000 2.206 56 K HA 0.493 4.814 4.320 0.001 0.000 0.264 56 K C -2.282 174.299 176.600 -0.032 0.000 0.967 56 K CA -1.601 54.676 56.287 -0.017 0.000 0.844 56 K CB 1.909 34.395 32.500 -0.024 0.000 1.099 56 K HN 0.148 nan 8.250 nan 0.000 0.441 57 P HA -0.033 nan 4.420 nan 0.000 0.276 57 P C 0.475 177.744 177.300 -0.050 0.000 1.235 57 P CA -0.230 62.848 63.100 -0.037 0.000 0.772 57 P CB 1.018 32.706 31.700 -0.019 0.000 0.871 58 T N -0.438 114.072 114.554 -0.073 0.000 3.155 58 T HA 0.007 4.358 4.350 0.001 0.000 0.264 58 T C 0.364 175.043 174.700 -0.035 0.000 1.160 58 T CA 0.738 62.794 62.100 -0.072 0.000 1.075 58 T CB -0.251 68.549 68.868 -0.114 0.000 0.921 58 T HN 0.535 nan 8.240 nan 0.000 0.533 59 E N -1.548 118.640 120.200 -0.020 0.000 2.281 59 E HA 0.494 4.844 4.350 0.001 0.000 0.255 59 E C 0.235 176.836 176.600 0.000 0.000 1.229 59 E CA -0.821 55.577 56.400 -0.003 0.000 0.908 59 E CB 0.412 30.120 29.700 0.014 0.000 1.670 59 E HN 0.281 nan 8.360 nan 0.000 0.480 60 G N 1.033 109.841 108.800 0.012 0.000 2.641 60 G HA2 -0.218 3.743 3.960 0.001 0.000 0.254 60 G HA3 -0.218 3.743 3.960 0.001 0.000 0.254 60 G C -0.845 174.060 174.900 0.008 0.000 1.315 60 G CA 0.497 45.610 45.100 0.022 0.000 0.907 60 G HN 0.734 nan 8.290 nan 0.000 0.572 61 E N -2.228 117.984 120.200 0.019 0.000 2.343 61 E HA 0.507 4.857 4.350 0.001 0.000 0.286 61 E C -1.033 175.523 176.600 -0.074 0.000 0.915 61 E CA -1.113 55.255 56.400 -0.053 0.000 0.784 61 E CB 1.712 31.388 29.700 -0.040 0.000 1.251 61 E HN 0.779 nan 8.360 nan 0.000 0.407 62 V N 2.762 122.558 119.914 -0.197 0.000 2.439 62 V HA 0.357 4.478 4.120 0.001 0.000 0.282 62 V C -1.059 174.835 176.094 -0.335 0.000 1.039 62 V CA -0.509 61.709 62.300 -0.137 0.000 0.913 62 V CB 0.018 31.796 31.823 -0.075 0.000 0.983 62 V HN 0.588 nan 8.190 nan 0.000 0.460 63 Y N 4.457 124.757 120.300 0.000 0.000 2.331 63 Y HA 0.647 5.198 4.550 0.001 0.000 0.334 63 Y C -0.344 175.551 175.900 -0.008 0.000 0.960 63 Y CA -0.866 57.232 58.100 -0.003 0.000 1.130 63 Y CB 1.765 40.223 38.460 -0.004 0.000 1.164 63 Y HN 0.440 nan 8.280 nan 0.000 0.458 64 I N 3.940 124.566 120.570 0.095 0.000 2.354 64 I HA 0.212 4.383 4.170 0.001 0.000 0.286 64 I C -0.026 176.121 176.117 0.051 0.000 1.007 64 I CA -0.616 60.713 61.300 0.048 0.000 1.167 64 I CB 0.985 38.990 38.000 0.008 0.000 1.320 64 I HN 0.675 nan 8.210 nan 0.000 0.458 65 D N 5.712 126.138 120.400 0.042 0.000 2.723 65 D HA -0.268 4.373 4.640 0.001 0.000 0.236 65 D C 0.466 176.797 176.300 0.052 0.000 1.138 65 D CA 1.008 55.025 54.000 0.029 0.000 0.676 65 D CB -0.678 40.128 40.800 0.011 0.000 1.069 65 D HN 0.774 nan 8.370 nan 0.000 0.430 66 N N -1.601 117.153 118.700 0.090 0.000 2.965 66 N HA -0.188 4.553 4.740 0.001 0.000 0.232 66 N C -0.184 175.452 175.510 0.211 0.000 0.913 66 N CA 1.258 54.377 53.050 0.116 0.000 0.981 66 N CB -0.828 37.682 38.487 0.039 0.000 1.077 66 N HN 0.479 nan 8.380 nan 0.000 0.589 67 I N 1.714 122.382 120.570 0.163 0.000 2.315 67 I HA 0.141 4.312 4.170 0.001 0.000 0.291 67 I C 1.027 177.161 176.117 0.028 0.000 1.006 67 I CA -0.506 60.859 61.300 0.108 0.000 1.265 67 I CB 1.284 39.309 38.000 0.042 0.000 1.387 67 I HN -0.038 nan 8.210 nan 0.000 0.475 68 K N 4.492 124.857 120.400 -0.058 0.000 2.363 68 K HA 0.048 4.369 4.320 0.001 0.000 0.289 68 K C 1.286 177.767 176.600 -0.199 0.000 1.063 68 K CA 0.073 56.145 56.287 -0.360 0.000 0.967 68 K CB 0.603 32.896 32.500 -0.345 0.000 0.987 68 K HN 0.793 nan 8.250 nan 0.000 0.473 69 T N 1.002 115.438 114.554 -0.197 0.000 3.067 69 T HA -0.049 4.302 4.350 0.001 0.000 0.261 69 T C 1.015 175.656 174.700 -0.097 0.000 1.110 69 T CA 0.778 62.814 62.100 -0.107 0.000 1.113 69 T CB -0.134 68.691 68.868 -0.071 0.000 0.917 69 T HN 0.602 nan 8.240 nan 0.000 0.499 70 N N 2.541 121.161 118.700 -0.133 0.000 2.049 70 N HA -0.134 4.607 4.740 0.001 0.000 0.198 70 N C 1.300 176.771 175.510 -0.064 0.000 1.030 70 N CA 2.056 55.048 53.050 -0.097 0.000 0.870 70 N CB -0.388 38.032 38.487 -0.112 0.000 1.045 70 N HN 0.502 nan 8.380 nan 0.000 0.434 71 D N -0.112 120.251 120.400 -0.061 0.000 2.339 71 D HA 0.083 4.724 4.640 0.001 0.000 0.217 71 D C 0.082 176.362 176.300 -0.032 0.000 1.050 71 D CA -0.020 53.956 54.000 -0.041 0.000 0.856 71 D CB 0.124 40.903 40.800 -0.034 0.000 0.922 71 D HN 0.246 nan 8.370 nan 0.000 0.518 72 L N 2.524 123.726 121.223 -0.036 0.000 2.499 72 L HA -0.012 4.329 4.340 0.001 0.000 0.273 72 L C 0.749 177.606 176.870 -0.021 0.000 1.195 72 L CA -0.299 54.526 54.840 -0.026 0.000 0.882 72 L CB 0.180 42.223 42.059 -0.026 0.000 1.133 72 L HN -0.000 nan 8.230 nan 0.000 0.483 73 D N 1.197 121.587 120.400 -0.017 0.000 2.361 73 D HA -0.036 4.605 4.640 0.001 0.000 0.239 73 D C 0.617 176.909 176.300 -0.014 0.000 1.200 73 D CA -0.473 53.517 54.000 -0.015 0.000 0.915 73 D CB 0.686 41.478 40.800 -0.014 0.000 1.170 73 D HN 0.395 nan 8.370 nan 0.000 0.444 74 D N 0.573 120.964 120.400 -0.015 0.000 2.149 74 D HA -0.184 4.457 4.640 0.001 0.000 0.194 74 D C 1.220 177.511 176.300 -0.014 0.000 1.001 74 D CA 1.320 55.311 54.000 -0.015 0.000 0.849 74 D CB -0.208 40.581 40.800 -0.018 0.000 0.939 74 D HN 0.496 nan 8.370 nan 0.000 0.449 75 D N 0.925 121.316 120.400 -0.015 0.000 2.104 75 D HA -0.141 4.500 4.640 0.001 0.000 0.194 75 D C 1.965 178.258 176.300 -0.012 0.000 0.994 75 D CA 0.895 54.886 54.000 -0.015 0.000 0.830 75 D CB -0.366 40.425 40.800 -0.014 0.000 0.959 75 D HN 0.443 nan 8.370 nan 0.000 0.452 76 E N -0.167 120.026 120.200 -0.011 0.000 2.204 76 E HA -0.105 4.246 4.350 0.001 0.000 0.194 76 E C 1.990 178.586 176.600 -0.007 0.000 0.989 76 E CA 0.078 56.472 56.400 -0.010 0.000 0.824 76 E CB 0.028 29.721 29.700 -0.011 0.000 0.756 76 E HN 0.088 nan 8.360 nan 0.000 0.477 77 L N 0.730 121.950 121.223 -0.006 0.000 2.056 77 L HA -0.105 4.236 4.340 0.001 0.000 0.207 77 L C 2.211 179.089 176.870 0.013 0.000 1.078 77 L CA 1.770 56.611 54.840 0.001 0.000 0.749 77 L CB -0.500 41.559 42.059 0.000 0.000 0.901 77 L HN 0.013 nan 8.230 nan 0.000 0.433 78 T N -0.822 113.736 114.554 0.006 0.000 2.915 78 T HA -0.156 4.195 4.350 0.001 0.000 0.269 78 T C 1.837 176.544 174.700 0.013 0.000 1.071 78 T CA 1.190 63.297 62.100 0.011 0.000 1.132 78 T CB -0.043 68.820 68.868 -0.008 0.000 0.878 78 T HN 0.317 nan 8.240 nan 0.000 0.479 79 K N 0.591 120.992 120.400 0.002 0.000 2.148 79 K HA 0.052 4.373 4.320 0.001 0.000 0.204 79 K C 2.046 178.647 176.600 0.001 0.000 1.050 79 K CA 0.791 57.075 56.287 -0.004 0.000 0.942 79 K CB -0.078 32.415 32.500 -0.011 0.000 0.724 79 K HN 0.274 nan 8.250 nan 0.000 0.446 80 I N 1.246 121.820 120.570 0.007 0.000 2.133 80 I HA -0.226 3.945 4.170 0.001 0.000 0.238 80 I C 2.197 178.327 176.117 0.021 0.000 1.074 80 I CA 1.480 62.785 61.300 0.008 0.000 1.342 80 I CB -0.947 37.058 38.000 0.008 0.000 1.053 80 I HN 0.176 nan 8.210 nan 0.000 0.404 81 R N 0.673 121.205 120.500 0.054 0.000 2.091 81 R HA -0.148 4.193 4.340 0.001 0.000 0.238 81 R C 2.332 178.690 176.300 0.096 0.000 1.136 81 R CA 1.267 57.431 56.100 0.106 0.000 0.959 81 R CB -0.357 30.063 30.300 0.199 0.000 0.856 81 R HN 0.414 nan 8.270 nan 0.000 0.437 82 R N 0.174 120.719 120.500 0.074 0.000 2.236 82 R HA -0.056 4.285 4.340 0.001 0.000 0.208 82 R C 0.643 176.961 176.300 0.030 0.000 1.036 82 R CA 1.214 57.355 56.100 0.068 0.000 1.001 82 R CB 0.124 30.456 30.300 0.054 0.000 0.896 82 R HN 0.305 nan 8.270 nan 0.000 0.464 83 D N -0.812 119.592 120.400 0.007 0.000 2.455 83 D HA 0.028 4.669 4.640 0.001 0.000 0.228 83 D C 1.250 177.541 176.300 -0.015 0.000 1.070 83 D CA 0.325 54.318 54.000 -0.012 0.000 0.881 83 D CB 0.526 41.312 40.800 -0.024 0.000 1.087 83 D HN -0.127 nan 8.370 nan 0.000 0.498 84 K N -0.037 120.350 120.400 -0.021 0.000 2.373 84 K HA 0.342 4.663 4.320 0.001 0.000 0.200 84 K C 0.029 176.581 176.600 -0.081 0.000 1.054 84 K CA 0.114 56.377 56.287 -0.040 0.000 1.065 84 K CB 1.939 34.420 32.500 -0.031 0.000 0.886 84 K HN 0.182 nan 8.250 nan 0.000 0.546 85 I N 0.218 120.729 120.570 -0.099 0.000 2.582 85 I HA 0.306 4.477 4.170 0.001 0.000 0.292 85 I C -0.352 175.623 176.117 -0.237 0.000 1.066 85 I CA -1.073 60.089 61.300 -0.231 0.000 1.053 85 I CB 2.382 40.169 38.000 -0.354 0.000 1.241 85 I HN -0.113 nan 8.210 nan 0.000 0.421 86 G N 5.506 114.119 108.800 -0.311 0.000 2.533 86 G HA2 0.628 4.589 3.960 0.001 0.000 0.310 86 G HA3 0.628 4.589 3.960 0.001 0.000 0.310 86 G C -1.092 173.609 174.900 -0.332 0.000 1.266 86 G CA -0.238 44.738 45.100 -0.208 0.000 0.967 86 G HN 0.312 nan 8.290 nan 0.000 0.493 87 F N 1.627 121.492 119.950 -0.141 0.000 2.379 87 F HA 0.659 5.187 4.527 0.001 0.000 0.332 87 F C 0.539 175.978 175.800 -0.602 0.000 1.096 87 F CA -0.296 57.488 58.000 -0.360 0.000 1.105 87 F CB 2.181 41.049 39.000 -0.219 0.000 1.189 87 F HN 0.205 nan 8.300 nan 0.000 0.515 88 V N 2.224 121.681 119.914 -0.761 0.000 3.188 88 V HA 0.582 4.703 4.120 0.001 0.000 0.305 88 V C -1.044 174.397 176.094 -1.088 0.000 1.232 88 V CA -1.065 60.823 62.300 -0.686 0.000 1.043 88 V CB 2.497 34.158 31.823 -0.271 0.000 1.068 88 V HN 0.616 nan 8.190 nan 0.000 0.439 89 F N -0.504 119.489 119.950 0.072 0.000 2.831 89 F HA 0.414 4.942 4.527 0.001 0.000 0.318 89 F C 0.842 176.614 175.800 -0.046 0.000 1.174 89 F CA -0.674 57.338 58.000 0.020 0.000 0.918 89 F CB 1.646 40.647 39.000 0.002 0.000 1.364 89 F HN 0.452 nan 8.300 nan 0.000 0.475 90 Q N -0.173 119.701 119.800 0.123 0.000 2.049 90 Q HA 0.016 4.357 4.340 0.001 0.000 0.198 90 Q C -0.017 175.822 176.000 -0.268 0.000 0.971 90 Q CA 1.171 56.930 55.803 -0.073 0.000 0.833 90 Q CB 0.087 28.797 28.738 -0.046 0.000 0.896 90 Q HN 0.588 nan 8.270 nan 0.000 0.434 91 Q N 0.894 120.609 119.800 -0.141 0.000 2.348 91 Q HA 0.017 4.358 4.340 0.001 0.000 0.251 91 Q C 0.286 176.250 176.000 -0.060 0.000 1.113 91 Q CA -0.347 55.335 55.803 -0.203 0.000 0.902 91 Q CB 0.274 28.938 28.738 -0.124 0.000 1.333 91 Q HN 0.377 nan 8.270 nan 0.000 0.457 92 F N 1.598 121.610 119.950 0.103 0.000 2.082 92 F HA -0.399 4.129 4.527 0.002 0.000 0.298 92 F C 1.071 176.960 175.800 0.149 0.000 1.091 92 F CA 0.976 59.047 58.000 0.119 0.000 1.230 92 F CB -0.184 38.857 39.000 0.068 0.000 0.983 92 F HN 0.628 nan 8.300 nan 0.000 0.485 93 N N -0.263 118.587 118.700 0.250 0.000 2.815 93 N HA -0.161 4.580 4.740 0.001 0.000 0.249 93 N C -0.768 174.830 175.510 0.146 0.000 1.114 93 N CA 0.488 53.622 53.050 0.140 0.000 0.717 93 N CB -1.714 36.823 38.487 0.083 0.000 1.074 93 N HN 0.200 nan 8.380 nan 0.000 0.555 94 L N 0.117 121.435 121.223 0.157 0.000 2.399 94 L HA 0.411 4.752 4.340 0.001 0.000 0.266 94 L C 0.878 177.798 176.870 0.083 0.000 1.114 94 L CA -0.833 54.075 54.840 0.114 0.000 0.804 94 L CB 0.494 42.609 42.059 0.092 0.000 1.146 94 L HN -0.086 nan 8.230 nan 0.000 0.451 95 I N 4.093 124.706 120.570 0.072 0.000 2.352 95 I HA 0.129 4.300 4.170 0.001 0.000 0.290 95 I C -1.149 174.997 176.117 0.049 0.000 1.036 95 I CA -1.871 59.464 61.300 0.058 0.000 1.336 95 I CB 0.787 38.824 38.000 0.061 0.000 1.407 95 I HN 0.400 nan 8.210 nan 0.000 0.497 96 P HA -0.159 nan 4.420 nan 0.000 0.218 96 P C 0.988 178.305 177.300 0.029 0.000 1.146 96 P CA 1.463 64.585 63.100 0.035 0.000 0.813 96 P CB 0.323 32.042 31.700 0.032 0.000 0.778 97 L N -1.526 119.714 121.223 0.028 0.000 2.818 97 L HA 0.266 4.607 4.340 0.001 0.000 0.243 97 L C 0.806 177.690 176.870 0.024 0.000 1.185 97 L CA -0.173 54.681 54.840 0.023 0.000 0.988 97 L CB -0.000 42.071 42.059 0.020 0.000 1.292 97 L HN -0.105 nan 8.230 nan 0.000 0.519 98 L N -0.561 120.680 121.223 0.029 0.000 2.365 98 L HA 0.419 4.760 4.340 0.001 0.000 0.273 98 L C 0.218 177.109 176.870 0.034 0.000 1.000 98 L CA -0.447 54.410 54.840 0.028 0.000 0.819 98 L CB 2.306 44.383 42.059 0.030 0.000 1.284 98 L HN -0.093 nan 8.230 nan 0.000 0.418 99 T N 1.465 116.039 114.554 0.033 0.000 2.932 99 T HA 0.043 4.394 4.350 0.001 0.000 0.312 99 T C 1.320 176.047 174.700 0.046 0.000 1.071 99 T CA 0.413 62.542 62.100 0.047 0.000 1.128 99 T CB 1.531 70.423 68.868 0.041 0.000 0.984 99 T HN 0.784 nan 8.240 nan 0.000 0.549 100 A N 2.691 125.548 122.820 0.062 0.000 1.940 100 A HA -0.137 4.184 4.320 0.001 0.000 0.221 100 A C 2.092 179.693 177.584 0.029 0.000 1.190 100 A CA 1.729 53.792 52.037 0.043 0.000 0.647 100 A CB -0.737 18.292 19.000 0.048 0.000 0.821 100 A HN 0.714 nan 8.150 nan 0.000 0.457 101 L N -0.538 120.702 121.223 0.028 0.000 2.217 101 L HA -0.050 4.290 4.340 0.001 0.000 0.211 101 L C 2.142 179.014 176.870 0.004 0.000 1.107 101 L CA 1.909 56.756 54.840 0.013 0.000 0.783 101 L CB -0.333 41.731 42.059 0.008 0.000 0.919 101 L HN 0.501 nan 8.230 nan 0.000 0.442 102 E N -0.786 119.419 120.200 0.008 0.000 2.107 102 E HA -0.137 4.214 4.350 0.001 0.000 0.191 102 E C 1.686 178.286 176.600 -0.001 0.000 0.982 102 E CA 0.796 57.194 56.400 -0.004 0.000 0.809 102 E CB -0.131 29.569 29.700 0.001 0.000 0.756 102 E HN 0.531 nan 8.360 nan 0.000 0.459 103 N N 0.656 119.367 118.700 0.019 0.000 2.348 103 N HA -0.122 4.619 4.740 0.001 0.000 0.185 103 N C 1.746 177.277 175.510 0.035 0.000 1.019 103 N CA 0.863 53.934 53.050 0.036 0.000 0.880 103 N CB 0.209 38.725 38.487 0.048 0.000 0.965 103 N HN 0.040 nan 8.380 nan 0.000 0.437 104 V N 1.020 120.945 119.914 0.020 0.000 2.788 104 V HA -0.058 4.063 4.120 0.001 0.000 0.251 104 V C 1.943 178.036 176.094 -0.001 0.000 1.068 104 V CA 1.030 63.341 62.300 0.018 0.000 1.090 104 V CB -0.212 31.618 31.823 0.011 0.000 0.710 104 V HN 0.204 nan 8.190 nan 0.000 0.467 105 E N 0.225 120.408 120.200 -0.027 0.000 2.107 105 E HA -0.113 4.238 4.350 0.001 0.000 0.191 105 E C 2.264 178.790 176.600 -0.124 0.000 0.982 105 E CA 0.828 57.190 56.400 -0.063 0.000 0.809 105 E CB -0.120 29.539 29.700 -0.069 0.000 0.756 105 E HN 0.456 nan 8.360 nan 0.000 0.459 106 L N 0.967 122.098 121.223 -0.153 0.000 2.011 106 L HA -0.242 4.098 4.340 0.001 0.000 0.225 106 L C -0.616 176.003 176.870 -0.419 0.000 1.084 106 L CA 1.902 56.533 54.840 -0.349 0.000 0.791 106 L CB -1.567 40.422 42.059 -0.117 0.000 0.898 106 L HN 0.181 nan 8.230 nan 0.000 0.440 107 P HA -0.170 nan 4.420 nan 0.000 0.218 107 P C 1.857 179.232 177.300 0.125 0.000 1.148 107 P CA 1.447 64.643 63.100 0.159 0.000 0.822 107 P CB -0.010 31.794 31.700 0.174 0.000 0.784 108 L N -1.517 119.753 121.223 0.078 0.000 2.217 108 L HA -0.081 4.260 4.340 0.001 0.000 0.211 108 L C 2.438 179.411 176.870 0.172 0.000 1.107 108 L CA 0.983 55.949 54.840 0.209 0.000 0.783 108 L CB -0.671 41.419 42.059 0.052 0.000 0.919 108 L HN -0.073 nan 8.230 nan 0.000 0.442 109 I N -0.770 119.736 120.570 -0.107 0.000 2.202 109 I HA -0.270 3.901 4.170 0.001 0.000 0.242 109 I C 2.241 178.329 176.117 -0.048 0.000 1.091 109 I CA 1.558 62.750 61.300 -0.180 0.000 1.368 109 I CB -0.393 37.311 38.000 -0.494 0.000 1.058 109 I HN 0.134 nan 8.210 nan 0.000 0.410 110 F N 1.089 121.088 119.950 0.082 0.000 2.365 110 F HA -0.156 4.372 4.527 0.001 0.000 0.300 110 F C 2.593 178.401 175.800 0.013 0.000 1.090 110 F CA 0.815 58.842 58.000 0.046 0.000 1.408 110 F CB -0.137 38.887 39.000 0.041 0.000 1.060 110 F HN 0.040 nan 8.300 nan 0.000 0.534 111 K N -0.031 120.462 120.400 0.155 0.000 2.214 111 K HA -0.018 4.303 4.320 0.001 0.000 0.201 111 K C 0.222 176.700 176.600 -0.204 0.000 1.049 111 K CA 0.593 56.821 56.287 -0.098 0.000 0.978 111 K CB 0.068 32.376 32.500 -0.320 0.000 0.842 111 K HN 0.192 nan 8.250 nan 0.000 0.474 112 Y N 3.045 123.370 120.300 0.042 0.000 2.833 112 Y HA 0.259 4.810 4.550 0.001 0.000 0.339 112 Y C -0.569 175.341 175.900 0.017 0.000 1.032 112 Y CA -0.926 57.188 58.100 0.023 0.000 1.450 112 Y CB 0.003 38.467 38.460 0.007 0.000 1.296 112 Y HN -0.011 nan 8.280 nan 0.000 0.535 113 R N -0.203 120.384 120.500 0.145 0.000 2.484 113 R HA 0.348 4.688 4.340 0.001 0.000 0.293 113 R C 1.084 177.434 176.300 0.083 0.000 1.023 113 R CA 0.779 56.941 56.100 0.103 0.000 1.037 113 R CB 0.081 30.440 30.300 0.099 0.000 0.951 113 R HN 0.567 nan 8.270 nan 0.000 0.418 114 G N 1.248 110.086 108.800 0.064 0.000 2.184 114 G HA2 -0.354 3.607 3.960 0.001 0.000 0.264 114 G HA3 -0.354 3.607 3.960 0.001 0.000 0.264 114 G C 0.265 175.196 174.900 0.051 0.000 0.975 114 G CA 0.295 45.424 45.100 0.048 0.000 0.642 114 G HN 1.036 nan 8.290 nan 0.000 0.536 118 G N 0.782 109.561 108.800 -0.035 0.000 2.469 118 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 118 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 118 G C 0.925 175.801 174.900 -0.041 0.000 1.150 118 G CA 1.273 46.350 45.100 -0.037 0.000 0.763 118 G HN 0.863 nan 8.290 nan 0.000 0.561 119 E N 0.270 120.448 120.200 -0.037 0.000 2.110 119 E HA -0.108 4.242 4.350 0.001 0.000 0.193 119 E C 2.448 179.019 176.600 -0.048 0.000 0.988 119 E CA 1.071 57.449 56.400 -0.037 0.000 0.804 119 E CB -0.081 29.601 29.700 -0.030 0.000 0.745 119 E HN 0.590 nan 8.360 nan 0.000 0.458 120 E N 0.343 120.506 120.200 -0.061 0.000 2.152 120 E HA -0.111 4.239 4.350 0.001 0.000 0.192 120 E C 2.116 178.654 176.600 -0.104 0.000 0.983 120 E CA 0.500 56.850 56.400 -0.083 0.000 0.818 120 E CB 0.065 29.705 29.700 -0.100 0.000 0.758 120 E HN 0.123 nan 8.360 nan 0.000 0.467 121 R N 0.542 120.981 120.500 -0.101 0.000 2.062 121 R HA 0.003 4.344 4.340 0.001 0.000 0.229 121 R C 2.354 178.610 176.300 -0.073 0.000 1.128 121 R CA 0.958 56.996 56.100 -0.104 0.000 0.960 121 R CB -0.090 30.157 30.300 -0.089 0.000 0.855 121 R HN 0.023 nan 8.270 nan 0.000 0.432 122 R N 0.728 121.194 120.500 -0.056 0.000 2.127 122 R HA -0.126 4.215 4.340 0.001 0.000 0.238 122 R C 2.085 178.362 176.300 -0.039 0.000 1.134 122 R CA 1.405 57.480 56.100 -0.041 0.000 0.975 122 R CB -0.045 30.236 30.300 -0.033 0.000 0.865 122 R HN 0.208 nan 8.270 nan 0.000 0.447 123 K N -0.144 120.228 120.400 -0.046 0.000 2.031 123 K HA -0.117 4.204 4.320 0.001 0.000 0.205 123 K C 2.140 178.714 176.600 -0.044 0.000 1.049 123 K CA 1.019 57.280 56.287 -0.042 0.000 0.939 123 K CB -0.113 32.360 32.500 -0.045 0.000 0.717 123 K HN -0.085 nan 8.250 nan 0.000 0.438 124 R N 1.627 122.090 120.500 -0.061 0.000 2.096 124 R HA -0.051 4.290 4.340 0.001 0.000 0.235 124 R C 1.929 178.205 176.300 -0.040 0.000 1.127 124 R CA 1.646 57.710 56.100 -0.060 0.000 0.968 124 R CB -0.651 29.590 30.300 -0.097 0.000 0.861 124 R HN 0.203 nan 8.270 nan 0.000 0.440 125 A N 0.229 123.026 122.820 -0.039 0.000 1.972 125 A HA -0.071 4.250 4.320 0.001 0.000 0.219 125 A C 1.931 179.506 177.584 -0.015 0.000 1.169 125 A CA 1.248 53.270 52.037 -0.024 0.000 0.635 125 A CB -0.472 18.512 19.000 -0.026 0.000 0.810 125 A HN 0.345 nan 8.150 nan 0.000 0.446 126 L N -0.366 120.846 121.223 -0.018 0.000 2.127 126 L HA 0.022 4.362 4.340 0.001 0.000 0.203 126 L C 2.143 179.007 176.870 -0.011 0.000 1.080 126 L CA 1.637 56.470 54.840 -0.012 0.000 0.768 126 L CB -0.896 41.154 42.059 -0.014 0.000 0.924 126 L HN 0.329 nan 8.230 nan 0.000 0.444 127 E N -0.704 119.487 120.200 -0.016 0.000 2.085 127 E HA -0.242 4.109 4.350 0.001 0.000 0.194 127 E C 2.279 178.873 176.600 -0.010 0.000 0.994 127 E CA 1.765 58.157 56.400 -0.014 0.000 0.801 127 E CB -0.634 29.056 29.700 -0.018 0.000 0.743 127 E HN 0.516 nan 8.360 nan 0.000 0.453 128 C N 0.485 119.779 119.300 -0.010 0.000 2.446 128 C HA 0.035 4.496 4.460 0.001 0.000 0.279 128 C C 2.774 177.761 174.990 -0.006 0.000 1.366 128 C CA 0.020 59.034 59.018 -0.007 0.000 1.763 128 C CB -0.959 26.779 27.740 -0.003 0.000 1.929 128 C HN 0.336 nan 8.230 nan 0.000 0.509 129 L N 0.510 121.730 121.223 -0.005 0.000 2.131 129 L HA -0.006 4.335 4.340 0.001 0.000 0.206 129 L C 1.633 178.502 176.870 -0.001 0.000 1.087 129 L CA 0.882 55.720 54.840 -0.003 0.000 0.767 129 L CB -0.367 41.694 42.059 0.003 0.000 0.917 129 L HN 0.367 nan 8.230 nan 0.000 0.441 133 E N -0.917 119.276 120.200 -0.012 0.000 2.269 133 E HA -0.238 4.113 4.350 0.001 0.000 0.223 133 E C -0.327 176.264 176.600 -0.015 0.000 1.244 133 E CA 0.998 57.392 56.400 -0.009 0.000 0.713 133 E CB -1.253 28.442 29.700 -0.009 0.000 1.178 133 E HN 0.751 nan 8.360 nan 0.000 0.370 134 L N 0.820 122.038 121.223 -0.009 0.000 2.305 134 L HA 0.245 4.585 4.340 0.001 0.000 0.284 134 L C 0.325 177.231 176.870 0.060 0.000 1.013 134 L CA -0.383 54.451 54.840 -0.009 0.000 0.819 134 L CB 1.020 43.062 42.059 -0.027 0.000 1.227 134 L HN -0.016 nan 8.230 nan 0.000 0.417 135 E N 3.634 123.919 120.200 0.142 0.000 2.502 135 E HA -0.098 4.253 4.350 0.001 0.000 0.261 135 E C 0.318 177.001 176.600 0.139 0.000 0.974 135 E CA 0.355 56.865 56.400 0.184 0.000 0.936 135 E CB 0.574 30.456 29.700 0.303 0.000 0.926 135 E HN 0.681 nan 8.360 nan 0.000 0.459 136 E N 2.316 122.537 120.200 0.036 0.000 2.204 136 E HA -0.226 4.125 4.350 0.001 0.000 0.195 136 E C 1.859 178.421 176.600 -0.064 0.000 0.990 136 E CA 0.903 57.300 56.400 -0.005 0.000 0.821 136 E CB -0.133 29.557 29.700 -0.017 0.000 0.750 136 E HN 0.452 nan 8.360 nan 0.000 0.477 137 R N 0.182 120.584 120.500 -0.164 0.000 2.316 137 R HA -0.045 4.295 4.340 0.001 0.000 0.202 137 R C 0.932 176.905 176.300 -0.545 0.000 1.029 137 R CA 0.876 56.777 56.100 -0.331 0.000 1.018 137 R CB -0.205 29.843 30.300 -0.420 0.000 0.888 137 R HN 0.137 nan 8.270 nan 0.000 0.471 138 F N 0.187 119.999 119.950 -0.230 0.000 2.678 138 F HA 0.409 4.937 4.527 0.001 0.000 0.305 138 F C 2.218 177.869 175.800 -0.248 0.000 1.090 138 F CA -0.044 57.677 58.000 -0.465 0.000 1.272 138 F CB 0.609 39.376 39.000 -0.388 0.000 1.060 138 F HN 0.087 nan 8.300 nan 0.000 0.576 139 A N 0.609 123.434 122.820 0.009 0.000 1.877 139 A HA -0.199 4.122 4.320 0.001 0.000 0.216 139 A C 2.048 179.674 177.584 0.071 0.000 1.186 139 A CA 1.760 53.818 52.037 0.035 0.000 0.620 139 A CB -0.570 18.438 19.000 0.014 0.000 0.822 139 A HN 0.285 nan 8.150 nan 0.000 0.443 140 N N -0.042 118.716 118.700 0.097 0.000 2.571 140 N HA -0.033 4.708 4.740 0.001 0.000 0.189 140 N C 0.002 175.637 175.510 0.209 0.000 1.154 140 N CA 0.242 53.370 53.050 0.130 0.000 0.907 140 N CB -0.307 38.236 38.487 0.093 0.000 0.977 140 N HN 0.668 nan 8.380 nan 0.000 0.449 141 H N 0.676 119.775 119.070 0.048 0.000 2.551 141 H HA 0.180 4.737 4.556 0.001 0.000 0.358 141 H C 0.381 175.733 175.328 0.040 0.000 1.151 141 H CA 0.004 56.087 56.048 0.058 0.000 1.374 141 H CB 1.271 31.103 29.762 0.117 0.000 1.473 141 H HN -0.103 nan 8.280 nan 0.000 0.574 142 K N 1.987 122.468 120.400 0.135 0.000 2.177 142 K HA 0.149 4.470 4.320 0.001 0.000 0.238 142 K C -1.733 174.909 176.600 0.070 0.000 1.015 142 K CA -1.785 54.547 56.287 0.076 0.000 0.922 142 K CB 0.624 33.146 32.500 0.036 0.000 1.127 142 K HN 0.322 nan 8.250 nan 0.000 0.469 143 P HA -0.302 nan 4.420 nan 0.000 0.207 143 P C 0.627 177.932 177.300 0.008 0.000 1.115 143 P CA 1.689 64.798 63.100 0.014 0.000 0.956 143 P CB -0.201 31.514 31.700 0.024 0.000 0.774 144 N N -0.212 118.499 118.700 0.018 0.000 2.659 144 N HA -0.209 4.531 4.740 0.001 0.000 0.194 144 N C 0.893 176.417 175.510 0.023 0.000 1.140 144 N CA 1.097 54.158 53.050 0.018 0.000 0.936 144 N CB -0.667 37.832 38.487 0.021 0.000 0.970 144 N HN 0.443 nan 8.380 nan 0.000 0.449 145 Q N -0.074 119.751 119.800 0.042 0.000 2.198 145 Q HA 0.386 4.727 4.340 0.001 0.000 0.209 145 Q C -0.266 175.823 176.000 0.149 0.000 0.848 145 Q CA -0.039 55.812 55.803 0.079 0.000 0.974 145 Q CB 0.919 29.688 28.738 0.051 0.000 1.115 145 Q HN 0.345 nan 8.270 nan 0.000 0.494 146 L N 0.713 121.967 121.223 0.050 0.000 2.370 146 L HA 0.419 4.760 4.340 0.001 0.000 0.266 146 L C 0.166 176.974 176.870 -0.104 0.000 1.002 146 L CA -1.077 53.743 54.840 -0.033 0.000 0.818 146 L CB 2.019 44.030 42.059 -0.080 0.000 1.325 146 L HN 0.024 nan 8.230 nan 0.000 0.418 147 S N 0.204 115.814 115.700 -0.150 0.000 2.560 147 S HA 0.058 4.528 4.470 0.001 0.000 0.284 147 S C 1.347 175.833 174.600 -0.189 0.000 1.327 147 S CA -0.088 58.032 58.200 -0.133 0.000 1.055 147 S CB 1.268 64.383 63.200 -0.140 0.000 0.868 147 S HN 0.865 nan 8.310 nan 0.000 0.506 148 G N 2.367 111.083 108.800 -0.141 0.000 2.550 148 G HA2 -0.156 3.805 3.960 0.001 0.000 0.222 148 G HA3 -0.156 3.805 3.960 0.001 0.000 0.222 148 G C 1.259 175.970 174.900 -0.314 0.000 1.113 148 G CA 0.756 45.719 45.100 -0.228 0.000 0.748 148 G HN 1.020 nan 8.290 nan 0.000 0.585 149 G N -0.092 108.618 108.800 -0.150 0.000 2.402 149 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 149 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 149 G C 1.767 176.553 174.900 -0.190 0.000 1.162 149 G CA 0.950 45.980 45.100 -0.117 0.000 0.777 149 G HN 0.521 nan 8.290 nan 0.000 0.539 150 Q N -0.187 119.468 119.800 -0.242 0.000 2.224 150 Q HA -0.072 4.269 4.340 0.001 0.000 0.203 150 Q C 2.713 178.557 176.000 -0.259 0.000 0.970 150 Q CA 1.019 56.667 55.803 -0.260 0.000 0.865 150 Q CB -0.080 28.459 28.738 -0.331 0.000 0.922 150 Q HN 0.581 nan 8.270 nan 0.000 0.445 151 Q N 0.068 119.635 119.800 -0.389 0.000 2.119 151 Q HA -0.211 4.130 4.340 0.001 0.000 0.201 151 Q C 1.987 177.743 176.000 -0.407 0.000 0.972 151 Q CA 1.118 56.620 55.803 -0.500 0.000 0.847 151 Q CB -0.012 28.176 28.738 -0.917 0.000 0.903 151 Q HN 0.232 nan 8.270 nan 0.000 0.433 152 Q N 1.080 120.664 119.800 -0.361 0.000 2.172 152 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 152 Q C 1.643 177.637 176.000 -0.010 0.000 0.964 152 Q CA 1.242 57.059 55.803 0.024 0.000 0.855 152 Q CB 0.140 28.994 28.738 0.194 0.000 0.918 152 Q HN 0.202 nan 8.270 nan 0.000 0.444 153 R N -0.850 119.607 120.500 -0.072 0.000 2.241 153 R HA -0.052 4.289 4.340 0.001 0.000 0.224 153 R C 1.907 178.183 176.300 -0.040 0.000 1.101 153 R CA 1.130 57.196 56.100 -0.057 0.000 0.995 153 R CB -0.074 30.177 30.300 -0.082 0.000 0.870 153 R HN 0.163 nan 8.270 nan 0.000 0.463 154 V N 0.558 120.445 119.914 -0.045 0.000 2.446 154 V HA -0.077 4.044 4.120 0.001 0.000 0.244 154 V C 2.398 178.507 176.094 0.025 0.000 1.039 154 V CA 1.667 63.959 62.300 -0.014 0.000 1.045 154 V CB -0.435 31.375 31.823 -0.022 0.000 0.681 154 V HN 0.315 nan 8.190 nan 0.000 0.459 155 A N 0.063 122.914 122.820 0.052 0.000 1.972 155 A HA -0.117 4.204 4.320 0.001 0.000 0.219 155 A C 2.154 179.764 177.584 0.043 0.000 1.169 155 A CA 1.540 53.633 52.037 0.094 0.000 0.635 155 A CB -0.463 18.636 19.000 0.164 0.000 0.810 155 A HN 0.489 nan 8.150 nan 0.000 0.446 156 I N -0.715 119.863 120.570 0.014 0.000 2.406 156 I HA -0.174 3.997 4.170 0.001 0.000 0.249 156 I C 2.844 178.954 176.117 -0.010 0.000 1.122 156 I CA 1.140 62.431 61.300 -0.015 0.000 1.431 156 I CB -0.598 37.385 38.000 -0.028 0.000 1.087 156 I HN 0.366 nan 8.210 nan 0.000 0.424 157 A N 0.843 123.662 122.820 -0.000 0.000 1.968 157 A HA -0.169 4.152 4.320 0.001 0.000 0.217 157 A C 2.455 180.050 177.584 0.018 0.000 1.169 157 A CA 1.039 53.077 52.037 0.003 0.000 0.638 157 A CB -0.507 18.494 19.000 0.001 0.000 0.812 157 A HN 0.311 nan 8.150 nan 0.000 0.446 158 R N -0.328 120.193 120.500 0.035 0.000 2.090 158 R HA -0.021 4.320 4.340 0.001 0.000 0.228 158 R C 2.197 178.538 176.300 0.067 0.000 1.110 158 R CA 1.286 57.422 56.100 0.060 0.000 0.973 158 R CB -0.313 30.039 30.300 0.086 0.000 0.869 158 R HN 0.409 nan 8.270 nan 0.000 0.440 159 A N 0.840 123.688 122.820 0.046 0.000 1.929 159 A HA -0.058 4.263 4.320 0.001 0.000 0.216 159 A C 2.086 179.673 177.584 0.005 0.000 1.176 159 A CA 0.894 52.947 52.037 0.027 0.000 0.628 159 A CB -0.359 18.626 19.000 -0.026 0.000 0.816 159 A HN 0.329 nan 8.150 nan 0.000 0.444 160 L N -0.711 120.510 121.223 -0.004 0.000 2.291 160 L HA -0.093 4.248 4.340 0.001 0.000 0.214 160 L C 2.949 179.829 176.870 0.016 0.000 1.120 160 L CA 0.509 55.344 54.840 -0.008 0.000 0.799 160 L CB -0.559 41.491 42.059 -0.015 0.000 0.925 160 L HN 0.438 nan 8.230 nan 0.000 0.446 161 A N 1.009 123.848 122.820 0.033 0.000 1.882 161 A HA -0.296 4.025 4.320 0.001 0.000 0.220 161 A C 1.813 179.447 177.584 0.084 0.000 1.253 161 A CA 2.476 54.544 52.037 0.051 0.000 0.664 161 A CB -0.716 18.323 19.000 0.065 0.000 0.838 161 A HN 0.500 nan 8.150 nan 0.000 0.460 162 N N 0.207 118.974 118.700 0.112 0.000 2.370 162 N HA -0.027 4.714 4.740 0.001 0.000 0.198 162 N C 0.085 175.658 175.510 0.104 0.000 1.156 162 N CA 0.495 53.641 53.050 0.161 0.000 0.839 162 N CB -0.360 38.212 38.487 0.141 0.000 0.989 162 N HN 0.550 nan 8.380 nan 0.000 0.468 163 N N 0.882 119.619 118.700 0.062 0.000 2.708 163 N HA -0.100 4.641 4.740 0.001 0.000 0.255 163 N C -2.755 172.760 175.510 0.008 0.000 1.046 163 N CA 0.177 53.245 53.050 0.030 0.000 0.715 163 N CB -0.208 38.303 38.487 0.041 0.000 0.895 163 N HN 0.200 nan 8.380 nan 0.000 0.545 164 P HA 0.268 nan 4.420 nan 0.000 0.292 164 P C -2.007 175.259 177.300 -0.057 0.000 1.287 164 P CA -1.218 61.859 63.100 -0.038 0.000 0.800 164 P CB 1.146 32.811 31.700 -0.059 0.000 0.945 165 P HA -0.028 nan 4.420 nan 0.000 0.225 165 P C 0.536 177.784 177.300 -0.086 0.000 1.148 165 P CA 1.138 64.203 63.100 -0.058 0.000 0.779 165 P CB 0.404 32.078 31.700 -0.043 0.000 0.780 166 I N -0.159 120.344 120.570 -0.111 0.000 2.525 166 I HA 0.362 4.533 4.170 0.001 0.000 0.301 166 I C 0.273 176.267 176.117 -0.204 0.000 0.992 166 I CA -1.008 60.200 61.300 -0.153 0.000 1.162 166 I CB 2.022 39.927 38.000 -0.159 0.000 1.332 166 I HN -0.316 nan 8.210 nan 0.000 0.458 167 I N 6.076 126.505 120.570 -0.236 0.000 2.534 167 I HA 0.302 4.472 4.170 0.001 0.000 0.286 167 I C -1.306 174.635 176.117 -0.294 0.000 1.094 167 I CA -0.378 60.759 61.300 -0.271 0.000 1.055 167 I CB 1.871 39.730 38.000 -0.236 0.000 1.225 167 I HN 0.251 nan 8.210 nan 0.000 0.435 168 L N 6.009 127.025 121.223 -0.346 0.000 2.317 168 L HA 0.864 5.205 4.340 0.001 0.000 0.281 168 L C 0.011 176.749 176.870 -0.220 0.000 1.024 168 L CA -0.255 54.428 54.840 -0.263 0.000 0.810 168 L CB 1.846 43.742 42.059 -0.271 0.000 1.240 168 L HN 0.643 nan 8.230 nan 0.000 0.427 169 A N 1.357 124.085 122.820 -0.153 0.000 2.356 169 A HA 0.593 4.914 4.320 0.001 0.000 0.310 169 A C -1.295 176.263 177.584 -0.044 0.000 1.075 169 A CA -0.489 51.469 52.037 -0.131 0.000 0.746 169 A CB 1.054 19.976 19.000 -0.131 0.000 1.221 169 A HN 0.630 nan 8.150 nan 0.000 0.443 170 D N 2.553 122.956 120.400 0.005 0.000 2.460 170 D HA 0.321 4.962 4.640 0.001 0.000 0.232 170 D C -0.048 176.285 176.300 0.056 0.000 1.079 170 D CA 0.014 54.059 54.000 0.076 0.000 0.864 170 D CB 0.845 41.757 40.800 0.187 0.000 1.048 170 D HN 0.671 nan 8.370 nan 0.000 0.523 171 E N 3.319 123.529 120.200 0.016 0.000 2.228 171 E HA -0.174 4.177 4.350 0.001 0.000 0.213 171 E C -1.760 174.829 176.600 -0.019 0.000 1.282 171 E CA 0.349 56.739 56.400 -0.017 0.000 0.707 171 E CB -0.327 29.387 29.700 0.024 0.000 1.150 171 E HN 0.420 nan 8.360 nan 0.000 0.362 172 P HA -0.190 nan 4.420 nan 0.000 0.216 172 P C 1.047 178.337 177.300 -0.018 0.000 1.150 172 P CA 2.124 65.210 63.100 -0.023 0.000 0.837 172 P CB -0.058 31.618 31.700 -0.041 0.000 0.786 173 T N -4.950 109.581 114.554 -0.037 0.000 3.086 173 T HA 0.260 4.611 4.350 0.001 0.000 0.250 173 T C 2.034 176.722 174.700 -0.020 0.000 1.074 173 T CA 0.446 62.532 62.100 -0.023 0.000 0.988 173 T CB -0.950 67.891 68.868 -0.045 0.000 0.988 173 T HN 0.048 nan 8.240 nan 0.000 0.530 174 G N 1.713 110.492 108.800 -0.035 0.000 2.442 174 G HA2 -0.030 3.931 3.960 0.001 0.000 0.219 174 G HA3 -0.030 3.931 3.960 0.001 0.000 0.219 174 G C 1.657 176.552 174.900 -0.007 0.000 1.141 174 G CA 0.589 45.682 45.100 -0.011 0.000 0.763 174 G HN 0.705 nan 8.290 nan 0.000 0.554 175 A N -0.588 122.202 122.820 -0.051 0.000 2.169 175 A HA 0.533 4.854 4.320 0.001 0.000 0.212 175 A C 1.260 178.868 177.584 0.041 0.000 1.153 175 A CA 0.109 52.110 52.037 -0.059 0.000 0.756 175 A CB -0.042 18.798 19.000 -0.267 0.000 0.813 175 A HN 0.331 nan 8.150 nan 0.000 0.471 176 L N -0.191 121.069 121.223 0.061 0.000 2.635 176 L HA 0.368 4.709 4.340 0.001 0.000 0.250 176 L C -0.121 176.781 176.870 0.054 0.000 1.117 176 L CA -1.139 53.752 54.840 0.085 0.000 0.834 176 L CB 0.381 42.493 42.059 0.088 0.000 1.544 176 L HN 0.335 nan 8.230 nan 0.000 0.511 177 D N -1.672 118.757 120.400 0.049 0.000 2.228 177 D HA 0.189 4.829 4.640 0.001 0.000 0.247 177 D C 0.509 176.829 176.300 0.034 0.000 0.995 177 D CA -0.620 53.403 54.000 0.038 0.000 0.903 177 D CB 1.698 42.518 40.800 0.034 0.000 1.205 177 D HN 0.358 nan 8.370 nan 0.000 0.459 178 S N 1.133 116.854 115.700 0.035 0.000 2.393 178 S HA -0.280 4.191 4.470 0.001 0.000 0.234 178 S C 1.555 176.179 174.600 0.040 0.000 1.064 178 S CA 1.766 59.990 58.200 0.039 0.000 1.088 178 S CB -0.313 62.912 63.200 0.040 0.000 0.939 178 S HN 0.584 nan 8.310 nan 0.000 0.448 179 K N 0.493 120.913 120.400 0.033 0.000 1.985 179 K HA -0.104 4.217 4.320 0.001 0.000 0.210 179 K C 2.693 179.307 176.600 0.023 0.000 1.047 179 K CA 1.783 58.087 56.287 0.029 0.000 0.932 179 K CB -0.756 31.757 32.500 0.022 0.000 0.716 179 K HN 0.624 nan 8.250 nan 0.000 0.439 180 T N -1.540 113.024 114.554 0.016 0.000 2.951 180 T HA -0.017 4.334 4.350 0.001 0.000 0.268 180 T C 2.138 176.842 174.700 0.005 0.000 1.073 180 T CA 0.927 63.031 62.100 0.006 0.000 1.134 180 T CB -0.466 68.403 68.868 0.001 0.000 0.884 180 T HN 0.281 nan 8.240 nan 0.000 0.479 181 G N 1.391 110.198 108.800 0.013 0.000 2.432 181 G HA2 -0.119 3.842 3.960 0.001 0.000 0.219 181 G HA3 -0.119 3.842 3.960 0.001 0.000 0.219 181 G C 1.473 176.351 174.900 -0.037 0.000 1.135 181 G CA 0.599 45.698 45.100 -0.003 0.000 0.767 181 G HN 0.640 nan 8.290 nan 0.000 0.550 182 E N 0.158 120.360 120.200 0.002 0.000 2.158 182 E HA 0.017 4.368 4.350 0.001 0.000 0.191 182 E C 2.425 179.023 176.600 -0.004 0.000 0.982 182 E CA 0.471 56.888 56.400 0.028 0.000 0.823 182 E CB 0.020 29.789 29.700 0.115 0.000 0.766 182 E HN 0.336 nan 8.360 nan 0.000 0.468 183 K N 0.708 121.108 120.400 -0.001 0.000 2.057 183 K HA -0.053 4.267 4.320 0.001 0.000 0.207 183 K C 1.277 177.857 176.600 -0.033 0.000 1.049 183 K CA 0.619 56.904 56.287 -0.004 0.000 0.931 183 K CB -0.083 32.413 32.500 -0.007 0.000 0.714 183 K HN 0.065 nan 8.250 nan 0.000 0.440 187 L N 0.574 121.801 121.223 0.007 0.000 2.131 187 L HA 0.232 4.573 4.340 0.001 0.000 0.206 187 L C 1.466 178.340 176.870 0.006 0.000 1.087 187 L CA 1.659 56.501 54.840 0.004 0.000 0.767 187 L CB -0.226 41.821 42.059 -0.020 0.000 0.917 187 L HN 0.388 nan 8.230 nan 0.000 0.441 188 L N -0.450 120.774 121.223 0.003 0.000 2.156 188 L HA -0.168 4.172 4.340 0.001 0.000 0.208 188 L C 2.592 179.516 176.870 0.090 0.000 1.095 188 L CA 1.312 56.136 54.840 -0.028 0.000 0.770 188 L CB -0.673 41.334 42.059 -0.087 0.000 0.914 188 L HN 0.314 nan 8.230 nan 0.000 0.439 189 K N 0.980 121.545 120.400 0.274 0.000 2.026 189 K HA -0.235 4.086 4.320 0.001 0.000 0.208 189 K C 2.300 179.005 176.600 0.174 0.000 1.048 189 K CA 1.377 57.874 56.287 0.350 0.000 0.929 189 K CB -0.017 32.667 32.500 0.306 0.000 0.713 189 K HN 0.103 nan 8.250 nan 0.000 0.439 190 K N 1.210 121.674 120.400 0.106 0.000 2.009 190 K HA -0.192 4.129 4.320 0.001 0.000 0.210 190 K C 2.169 178.792 176.600 0.038 0.000 1.049 190 K CA 1.794 58.118 56.287 0.061 0.000 0.929 190 K CB -0.369 32.155 32.500 0.039 0.000 0.714 190 K HN 0.203 nan 8.250 nan 0.000 0.440 191 L N 1.520 122.751 121.223 0.014 0.000 2.012 191 L HA -0.229 4.112 4.340 0.001 0.000 0.210 191 L C 2.813 179.672 176.870 -0.017 0.000 1.073 191 L CA 1.745 56.575 54.840 -0.017 0.000 0.748 191 L CB -0.954 41.073 42.059 -0.053 0.000 0.891 191 L HN 0.423 nan 8.230 nan 0.000 0.431 192 N N 0.400 119.094 118.700 -0.010 0.000 2.080 192 N HA -0.203 4.538 4.740 0.001 0.000 0.189 192 N C 1.770 177.305 175.510 0.041 0.000 1.036 192 N CA 1.759 54.809 53.050 0.000 0.000 0.846 192 N CB 0.061 38.569 38.487 0.036 0.000 1.015 192 N HN 0.445 nan 8.380 nan 0.000 0.423 193 E N 0.124 120.369 120.200 0.076 0.000 2.072 193 E HA -0.115 4.236 4.350 0.001 0.000 0.191 193 E C 1.806 178.429 176.600 0.037 0.000 0.985 193 E CA 0.936 57.375 56.400 0.064 0.000 0.801 193 E CB 0.057 29.804 29.700 0.078 0.000 0.750 193 E HN 0.526 nan 8.360 nan 0.000 0.452 194 E N 0.509 120.727 120.200 0.031 0.000 2.057 194 E HA -0.092 4.259 4.350 0.001 0.000 0.191 194 E C 1.725 178.331 176.600 0.010 0.000 0.959 194 E CA 0.664 57.075 56.400 0.020 0.000 0.828 194 E CB 0.127 29.838 29.700 0.019 0.000 0.800 194 E HN 0.152 nan 8.360 nan 0.000 0.460 195 D N -0.391 120.012 120.400 0.004 0.000 2.219 195 D HA -0.050 4.591 4.640 0.001 0.000 0.205 195 D C 1.225 177.520 176.300 -0.008 0.000 0.970 195 D CA 1.244 55.241 54.000 -0.004 0.000 0.851 195 D CB 0.076 40.869 40.800 -0.012 0.000 0.943 195 D HN 0.408 nan 8.370 nan 0.000 0.488 196 G N 0.446 109.242 108.800 -0.007 0.000 2.131 196 G HA2 -0.231 3.730 3.960 0.001 0.000 0.223 196 G HA3 -0.231 3.730 3.960 0.001 0.000 0.223 196 G C 0.083 174.967 174.900 -0.027 0.000 0.990 196 G CA -0.338 44.755 45.100 -0.011 0.000 0.671 196 G HN 0.103 nan 8.290 nan 0.000 0.521 197 K N 1.146 121.519 120.400 -0.045 0.000 2.326 197 K HA 0.383 4.704 4.320 0.001 0.000 0.275 197 K C 0.469 177.008 176.600 -0.101 0.000 1.018 197 K CA 0.050 56.291 56.287 -0.078 0.000 0.962 197 K CB 0.706 33.145 32.500 -0.102 0.000 0.953 197 K HN 0.146 nan 8.250 nan 0.000 0.475 198 T N 2.553 117.043 114.554 -0.107 0.000 2.776 198 T HA 0.181 4.532 4.350 0.001 0.000 0.292 198 T C 0.180 174.766 174.700 -0.191 0.000 0.921 198 T CA -0.465 61.566 62.100 -0.115 0.000 1.038 198 T CB 0.090 68.907 68.868 -0.085 0.000 0.910 198 T HN 0.113 nan 8.240 nan 0.000 0.536 199 V N 4.798 124.539 119.914 -0.288 0.000 2.407 199 V HA 0.428 4.549 4.120 0.001 0.000 0.278 199 V C 0.073 175.931 176.094 -0.395 0.000 1.037 199 V CA -0.654 61.360 62.300 -0.477 0.000 0.900 199 V CB 1.592 32.825 31.823 -0.983 0.000 0.983 199 V HN 0.589 nan 8.190 nan 0.000 0.459 200 V N 5.796 125.542 119.914 -0.281 0.000 2.443 200 V HA 0.490 4.611 4.120 0.001 0.000 0.293 200 V C -0.393 175.632 176.094 -0.116 0.000 1.021 200 V CA -0.502 61.716 62.300 -0.137 0.000 0.848 200 V CB 1.994 33.764 31.823 -0.088 0.000 0.998 200 V HN 0.609 nan 8.190 nan 0.000 0.424 201 V N 5.447 125.349 119.914 -0.021 0.000 2.495 201 V HA 0.514 4.635 4.120 0.001 0.000 0.298 201 V C -0.192 175.919 176.094 0.029 0.000 1.031 201 V CA -0.747 61.556 62.300 0.006 0.000 0.871 201 V CB 2.187 34.059 31.823 0.082 0.000 0.988 201 V HN 0.558 nan 8.190 nan 0.000 0.432 202 V N 4.101 124.024 119.914 0.015 0.000 2.394 202 V HA 0.736 4.857 4.120 0.001 0.000 0.282 202 V C 0.216 176.315 176.094 0.008 0.000 1.031 202 V CA 0.220 62.533 62.300 0.022 0.000 0.881 202 V CB 1.674 33.523 31.823 0.044 0.000 0.982 202 V HN 1.063 nan 8.190 nan 0.000 0.451 203 T N 2.575 117.124 114.554 -0.007 0.000 2.792 203 T HA 0.403 4.754 4.350 0.001 0.000 0.303 203 T C 0.233 174.923 174.700 -0.017 0.000 1.310 203 T CA -0.219 61.843 62.100 -0.064 0.000 1.007 203 T CB 1.655 70.456 68.868 -0.112 0.000 1.335 203 T HN 0.859 nan 8.240 nan 0.000 0.504 204 H N 0.244 119.325 119.070 0.019 0.000 3.046 204 H HA 0.291 4.848 4.556 0.002 0.000 0.262 204 H C -0.333 175.015 175.328 0.033 0.000 1.044 204 H CA -0.259 55.803 56.048 0.024 0.000 1.209 204 H CB 0.438 30.215 29.762 0.025 0.000 1.507 204 H HN 0.446 nan 8.280 nan 0.000 0.507 205 D N 2.514 122.786 120.400 -0.213 0.000 2.347 205 D HA 0.083 4.724 4.640 0.001 0.000 0.235 205 D C 1.767 178.065 176.300 -0.004 0.000 1.149 205 D CA -0.513 53.451 54.000 -0.059 0.000 0.850 205 D CB 0.797 41.509 40.800 -0.146 0.000 1.061 205 D HN 0.453 nan 8.370 nan 0.000 0.487 206 I N 1.612 122.213 120.570 0.052 0.000 2.335 206 I HA -0.225 3.946 4.170 0.001 0.000 0.251 206 I C 1.058 177.208 176.117 0.056 0.000 1.129 206 I CA 0.871 62.206 61.300 0.059 0.000 1.402 206 I CB -0.231 37.828 38.000 0.099 0.000 1.069 206 I HN 0.195 nan 8.210 nan 0.000 0.424 207 N N 1.600 120.337 118.700 0.061 0.000 2.272 207 N HA -0.106 4.634 4.740 0.001 0.000 0.185 207 N C 1.927 177.547 175.510 0.183 0.000 1.014 207 N CA 1.600 54.698 53.050 0.080 0.000 0.870 207 N CB -0.231 38.304 38.487 0.080 0.000 0.975 207 N HN 0.411 nan 8.380 nan 0.000 0.433 208 V N 1.158 121.173 119.914 0.168 0.000 2.535 208 V HA 0.010 4.131 4.120 0.001 0.000 0.246 208 V C 2.436 178.689 176.094 0.265 0.000 1.045 208 V CA 1.245 63.687 62.300 0.235 0.000 1.058 208 V CB -0.741 31.103 31.823 0.035 0.000 0.689 208 V HN 0.204 nan 8.190 nan 0.000 0.461 209 A N 0.239 123.124 122.820 0.108 0.000 2.024 209 A HA -0.223 4.098 4.320 0.001 0.000 0.220 209 A C 2.261 179.854 177.584 0.014 0.000 1.164 209 A CA 1.518 53.581 52.037 0.044 0.000 0.643 209 A CB -0.545 18.435 19.000 -0.033 0.000 0.806 209 A HN 0.501 nan 8.150 nan 0.000 0.451 210 R N -1.732 118.771 120.500 0.006 0.000 2.357 210 R HA -0.022 4.319 4.340 0.001 0.000 0.202 210 R C 0.684 176.799 176.300 -0.309 0.000 1.047 210 R CA 0.720 56.736 56.100 -0.140 0.000 1.034 210 R CB -0.305 29.884 30.300 -0.186 0.000 0.875 210 R HN 0.608 nan 8.270 nan 0.000 0.473 211 F N -0.276 119.469 119.950 -0.341 0.000 2.743 211 F HA 0.160 4.688 4.527 0.001 0.000 0.297 211 F C 1.749 176.883 175.800 -1.110 0.000 1.131 211 F CA -0.030 57.604 58.000 -0.610 0.000 1.426 211 F CB -0.045 38.594 39.000 -0.601 0.000 1.116 211 F HN -0.064 nan 8.300 nan 0.000 0.583 212 G N -0.127 108.308 108.800 -0.609 0.000 2.476 212 G HA2 0.161 4.122 3.960 0.001 0.000 0.269 212 G HA3 0.161 4.122 3.960 0.001 0.000 0.269 212 G C 0.584 175.366 174.900 -0.196 0.000 1.195 212 G CA -0.339 44.503 45.100 -0.429 0.000 0.843 212 G HN 0.275 nan 8.290 nan 0.000 0.545 213 E N -0.209 119.953 120.200 -0.064 0.000 2.150 213 E HA -0.044 4.307 4.350 0.001 0.000 0.193 213 E C 0.909 177.471 176.600 -0.063 0.000 0.985 213 E CA 0.819 57.183 56.400 -0.060 0.000 0.814 213 E CB 0.061 29.749 29.700 -0.020 0.000 0.752 213 E HN 0.631 nan 8.360 nan 0.000 0.466 214 R N -0.095 120.395 120.500 -0.018 0.000 2.566 214 R HA 0.486 4.827 4.340 0.001 0.000 0.271 214 R C -1.296 175.011 176.300 0.012 0.000 1.071 214 R CA -0.601 55.497 56.100 -0.004 0.000 0.915 214 R CB 0.863 31.158 30.300 -0.009 0.000 1.228 214 R HN -0.152 nan 8.270 nan 0.000 0.449 215 I N 3.386 123.966 120.570 0.017 0.000 2.392 215 I HA 0.376 4.547 4.170 0.001 0.000 0.295 215 I C -0.151 175.939 176.117 -0.045 0.000 0.985 215 I CA -1.119 60.142 61.300 -0.065 0.000 1.221 215 I CB 1.862 39.770 38.000 -0.153 0.000 1.366 215 I HN 0.516 nan 8.210 nan 0.000 0.467 216 I N 6.393 126.898 120.570 -0.108 0.000 2.359 216 I HA 0.213 4.383 4.170 0.001 0.000 0.284 216 I C -0.918 175.144 176.117 -0.092 0.000 1.018 216 I CA -0.479 60.810 61.300 -0.019 0.000 1.173 216 I CB 0.529 38.534 38.000 0.008 0.000 1.326 216 I HN 0.367 nan 8.210 nan 0.000 0.462 217 Y N 6.614 126.937 120.300 0.039 0.000 2.393 217 Y HA 0.314 4.865 4.550 0.001 0.000 0.338 217 Y C -0.055 175.869 175.900 0.041 0.000 1.029 217 Y CA -0.267 57.857 58.100 0.041 0.000 1.239 217 Y CB 0.712 39.194 38.460 0.036 0.000 1.170 217 Y HN 0.402 nan 8.280 nan 0.000 0.515 218 L N 5.218 126.514 121.223 0.122 0.000 2.322 218 L HA 0.528 4.869 4.340 0.001 0.000 0.281 218 L C -0.816 176.117 176.870 0.106 0.000 1.014 218 L CA -0.769 54.129 54.840 0.097 0.000 0.815 218 L CB 1.176 43.274 42.059 0.065 0.000 1.247 218 L HN 0.569 nan 8.230 nan 0.000 0.421 219 K N 3.736 124.191 120.400 0.091 0.000 2.578 219 K HA 0.303 4.624 4.320 0.001 0.000 0.250 219 K C -0.973 175.665 176.600 0.064 0.000 0.955 219 K CA -0.454 55.880 56.287 0.079 0.000 0.825 219 K CB 0.989 33.533 32.500 0.073 0.000 1.151 219 K HN 0.670 nan 8.250 nan 0.000 0.432 220 D N 3.511 123.949 120.400 0.064 0.000 2.692 220 D HA -0.207 4.434 4.640 0.001 0.000 0.233 220 D C 0.738 177.082 176.300 0.074 0.000 1.172 220 D CA 2.096 56.135 54.000 0.065 0.000 0.636 220 D CB -1.079 39.753 40.800 0.053 0.000 1.028 220 D HN 1.081 nan 8.370 nan 0.000 0.419 221 G N -0.843 108.006 108.800 0.082 0.000 2.195 221 G HA2 -0.317 3.644 3.960 0.001 0.000 0.246 221 G HA3 -0.317 3.644 3.960 0.001 0.000 0.246 221 G C 0.121 175.064 174.900 0.071 0.000 0.984 221 G CA 0.445 45.600 45.100 0.091 0.000 0.633 221 G HN 0.517 nan 8.290 nan 0.000 0.525 222 E N -0.771 119.464 120.200 0.057 0.000 2.277 222 E HA 0.577 4.927 4.350 0.001 0.000 0.266 222 E C -0.396 176.238 176.600 0.057 0.000 0.901 222 E CA -1.044 55.384 56.400 0.046 0.000 0.782 222 E CB 2.704 32.421 29.700 0.028 0.000 1.228 222 E HN 0.076 nan 8.360 nan 0.000 0.424 223 V N 2.679 122.626 119.914 0.055 0.000 2.405 223 V HA -0.029 4.092 4.120 0.001 0.000 0.264 223 V C 1.325 177.462 176.094 0.071 0.000 1.048 223 V CA 0.443 62.785 62.300 0.069 0.000 0.966 223 V CB 0.688 32.548 31.823 0.061 0.000 1.015 223 V HN 0.803 nan 8.190 nan 0.000 0.477 224 E N 6.077 126.333 120.200 0.093 0.000 2.107 224 E HA -0.048 4.303 4.350 0.001 0.000 0.191 224 E C 0.828 177.469 176.600 0.069 0.000 0.982 224 E CA 0.756 57.201 56.400 0.075 0.000 0.809 224 E CB 0.394 30.145 29.700 0.084 0.000 0.756 224 E HN 0.820 nan 8.360 nan 0.000 0.459 225 R N -1.207 119.361 120.500 0.112 0.000 2.829 225 R HA 0.335 4.676 4.340 0.001 0.000 0.284 225 R C -1.466 174.942 176.300 0.179 0.000 1.006 225 R CA -0.895 55.265 56.100 0.101 0.000 0.844 225 R CB 0.586 30.907 30.300 0.035 0.000 1.309 225 R HN -0.131 nan 8.270 nan 0.000 0.494 226 E N 0.320 120.605 120.200 0.143 0.000 2.277 226 E HA 0.321 4.672 4.350 0.001 0.000 0.266 226 E C -1.267 175.431 176.600 0.164 0.000 0.901 226 E CA -0.967 55.530 56.400 0.161 0.000 0.782 226 E CB 2.664 32.418 29.700 0.090 0.000 1.228 226 E HN 0.439 nan 8.360 nan 0.000 0.424 227 E N 2.045 122.360 120.200 0.191 0.000 2.235 227 E HA 0.176 4.527 4.350 0.001 0.000 0.252 227 E C -1.107 175.553 176.600 0.099 0.000 0.886 227 E CA -0.531 55.968 56.400 0.166 0.000 0.767 227 E CB 1.775 31.636 29.700 0.268 0.000 1.205 227 E HN 0.125 nan 8.360 nan 0.000 0.421 228 K N 3.449 123.889 120.400 0.067 0.000 2.276 228 K HA 0.218 4.539 4.320 0.001 0.000 0.283 228 K C 0.222 176.842 176.600 0.032 0.000 1.044 228 K CA 0.063 56.322 56.287 -0.046 0.000 0.944 228 K CB 0.508 32.910 32.500 -0.163 0.000 1.012 228 K HN 0.509 nan 8.250 nan 0.000 0.472 229 L N 3.587 124.781 121.223 -0.049 0.000 2.749 229 L HA 0.259 4.600 4.340 0.001 0.000 0.242 229 L C 1.538 178.464 176.870 0.094 0.000 1.103 229 L CA -0.085 54.804 54.840 0.083 0.000 0.906 229 L CB 0.165 42.238 42.059 0.022 0.000 1.228 229 L HN 0.646 nan 8.230 nan 0.000 0.517 230 R N -0.346 120.036 120.500 -0.197 0.000 3.275 230 R HA 0.203 4.544 4.340 0.001 0.000 0.154 230 R C 1.236 177.399 176.300 -0.229 0.000 0.843 230 R CA 0.471 56.509 56.100 -0.105 0.000 1.027 230 R CB -0.298 29.965 30.300 -0.062 0.000 1.423 230 R HN 0.079 nan 8.270 nan 0.000 0.530 231 G N 2.524 111.124 108.800 -0.333 0.000 2.909 231 G HA2 0.165 4.126 3.960 0.001 0.000 0.269 231 G HA3 0.165 4.126 3.960 0.001 0.000 0.269 231 G C -0.365 174.355 174.900 -0.299 0.000 0.726 231 G CA 0.077 45.036 45.100 -0.235 0.000 2.082 231 G HN -0.072 nan 8.290 nan 0.000 0.588 232 F N 0.000 119.951 119.950 0.001 0.000 2.286 232 F HA 0.000 4.528 4.527 0.001 0.000 0.279 232 F CA 0.000 58.001 58.000 0.001 0.000 1.383 232 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 232 F HN 0.000 nan 8.300 nan 0.000 0.574