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 3k4u_1_C DATA FIRST_RESID 1 DATA SEQUENCE LRGELRVGLE PGYLPFEXKD KKGNVIGFDV DLAREXAKAX GVKLKLVPTS DATA SEQUENCE WDGLIPGLVT EKFDIIISGX TISQERNLRV NFVEPYIVVG QSLLVKKGLE DATA SEQUENCE KGVKSYKDLD KPELTLVTKF GVSAEYAAKR LFKNAKLKTY DTEAEAVQEV DATA SEQUENCE LNGKADXFIF DLPFNVAFXA QKGQGYLVHL DTSLTYEPLG WAIKKGDPDF DATA SEQUENCE LNWLNHFLAQ IKHDGSYDEL YERWFVDTKW LEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.749 176.870 -0.201 0.000 1.165 1 L CA 0.000 54.677 54.840 -0.272 0.000 0.813 1 L CB 0.000 41.834 42.059 -0.374 0.000 0.961 2 R N 2.802 123.208 120.500 -0.156 0.000 2.795 2 R HA 0.860 5.201 4.340 0.002 0.000 0.275 2 R C 0.453 176.692 176.300 -0.102 0.000 0.981 2 R CA -0.183 55.847 56.100 -0.117 0.000 0.917 2 R CB 1.803 32.048 30.300 -0.093 0.000 1.202 2 R HN 0.811 nan 8.270 nan 0.000 0.469 3 G N 1.084 109.833 108.800 -0.084 0.000 5.045 3 G HA2 -0.338 3.623 3.960 0.002 0.000 0.229 3 G HA3 -0.338 3.623 3.960 0.002 0.000 0.229 3 G C -0.490 174.367 174.900 -0.072 0.000 1.440 3 G CA 0.486 45.544 45.100 -0.069 0.000 0.936 3 G HN 0.811 nan 8.290 nan 0.000 0.690 4 E N -0.879 119.272 120.200 -0.083 0.000 2.390 4 E HA 0.635 4.987 4.350 0.002 0.000 0.280 4 E C -1.291 175.253 176.600 -0.094 0.000 0.992 4 E CA -1.077 55.276 56.400 -0.079 0.000 0.790 4 E CB 1.985 31.651 29.700 -0.057 0.000 1.248 4 E HN 0.879 nan 8.360 nan 0.000 0.447 5 L N 2.115 123.280 121.223 -0.096 0.000 2.259 5 L HA 0.401 4.742 4.340 0.002 0.000 0.288 5 L C -0.717 176.118 176.870 -0.059 0.000 1.051 5 L CA -0.179 54.604 54.840 -0.096 0.000 0.824 5 L CB 0.318 42.302 42.059 -0.124 0.000 1.206 5 L HN 0.492 nan 8.230 nan 0.000 0.429 6 R N 4.250 124.737 120.500 -0.022 0.000 2.210 6 R HA 0.449 4.790 4.340 0.002 0.000 0.338 6 R C -0.997 175.330 176.300 0.045 0.000 1.062 6 R CA -0.492 55.623 56.100 0.025 0.000 0.902 6 R CB 0.915 31.263 30.300 0.080 0.000 1.050 6 R HN 0.416 nan 8.270 nan 0.000 0.461 7 V N 2.812 122.694 119.914 -0.052 0.000 2.347 7 V HA 0.408 4.529 4.120 0.002 0.000 0.280 7 V C 0.658 176.537 176.094 -0.358 0.000 1.021 7 V CA -0.806 61.399 62.300 -0.157 0.000 0.847 7 V CB 1.663 33.387 31.823 -0.165 0.000 0.990 7 V HN 0.908 nan 8.190 nan 0.000 0.444 8 G N 5.221 113.525 108.800 -0.827 0.000 2.332 8 G HA2 0.687 4.648 3.960 0.002 0.000 0.310 8 G HA3 0.687 4.648 3.960 0.002 0.000 0.310 8 G C -0.990 173.510 174.900 -0.667 0.000 1.123 8 G CA -0.293 44.060 45.100 -1.246 0.000 0.873 8 G HN 0.591 nan 8.290 nan 0.000 0.460 9 L N -0.580 120.422 121.223 -0.368 0.000 2.389 9 L HA 0.812 5.153 4.340 0.002 0.000 0.249 9 L C -0.380 176.471 176.870 -0.033 0.000 1.083 9 L CA -1.625 53.133 54.840 -0.138 0.000 0.876 9 L CB 1.768 43.797 42.059 -0.051 0.000 1.489 9 L HN 0.547 nan 8.230 nan 0.000 0.412 10 E N 0.317 120.592 120.200 0.126 0.000 2.220 10 E HA 0.537 4.888 4.350 0.002 0.000 0.256 10 E C -2.657 174.065 176.600 0.204 0.000 0.881 10 E CA -1.824 54.687 56.400 0.185 0.000 0.766 10 E CB 2.109 31.998 29.700 0.315 0.000 1.187 10 E HN 0.504 nan 8.360 nan 0.000 0.419 11 P HA 0.150 nan 4.420 nan 0.000 0.266 11 P C 0.370 177.768 177.300 0.163 0.000 1.195 11 P CA 0.915 64.095 63.100 0.134 0.000 0.768 11 P CB 0.862 32.618 31.700 0.094 0.000 0.838 12 G N 1.416 110.333 108.800 0.195 0.000 2.296 12 G HA2 -0.212 3.749 3.960 0.002 0.000 0.188 12 G HA3 -0.212 3.749 3.960 0.002 0.000 0.188 12 G C -0.280 174.793 174.900 0.288 0.000 1.000 12 G CA -0.557 44.668 45.100 0.207 0.000 0.672 12 G HN 0.576 nan 8.290 nan 0.000 0.483 13 Y N 2.939 123.345 120.300 0.177 0.000 2.600 13 Y HA 0.548 5.099 4.550 0.003 0.000 0.351 13 Y C 0.146 176.294 175.900 0.414 0.000 1.042 13 Y CA -1.436 56.831 58.100 0.278 0.000 1.333 13 Y CB 0.123 38.735 38.460 0.253 0.000 1.172 13 Y HN -0.035 nan 8.280 nan 0.000 0.517 14 L N 9.136 130.860 121.223 0.835 0.000 2.456 14 L HA 0.118 4.460 4.340 0.002 0.000 0.272 14 L C -1.565 175.569 176.870 0.439 0.000 1.189 14 L CA -2.345 52.773 54.840 0.463 0.000 0.846 14 L CB 0.201 42.486 42.059 0.376 0.000 1.111 14 L HN 0.546 nan 8.230 nan 0.000 0.475 15 P HA 0.077 nan 4.420 nan 0.000 0.258 15 P C 1.005 177.820 177.300 -0.808 0.000 1.416 15 P CA 0.266 62.982 63.100 -0.640 0.000 0.927 15 P CB 0.140 31.219 31.700 -1.035 0.000 1.444 16 F N 0.832 120.515 119.950 -0.445 0.000 2.053 16 F HA -0.020 4.508 4.527 0.002 0.000 0.292 16 F C 1.297 176.901 175.800 -0.327 0.000 1.125 16 F CA 1.204 58.985 58.000 -0.366 0.000 1.193 16 F CB -0.328 38.465 39.000 -0.344 0.000 0.996 16 F HN -0.081 nan 8.300 nan 0.000 0.470 20 D N 2.217 122.668 120.400 0.085 0.000 2.341 20 D HA -0.052 4.590 4.640 0.002 0.000 0.235 20 D C 0.968 177.310 176.300 0.071 0.000 1.265 20 D CA 0.624 54.677 54.000 0.089 0.000 0.888 20 D CB 0.965 41.810 40.800 0.074 0.000 1.192 20 D HN 0.576 nan 8.370 nan 0.000 0.462 21 K N 1.309 121.747 120.400 0.064 0.000 2.103 21 K HA -0.097 4.225 4.320 0.002 0.000 0.204 21 K C 1.460 178.083 176.600 0.038 0.000 1.052 21 K CA 0.815 57.129 56.287 0.045 0.000 0.945 21 K CB -0.000 32.521 32.500 0.035 0.000 0.722 21 K HN 0.180 nan 8.250 nan 0.000 0.443 22 K N 0.293 120.717 120.400 0.040 0.000 2.574 22 K HA -0.037 4.284 4.320 0.002 0.000 0.193 22 K C 0.756 177.377 176.600 0.034 0.000 1.035 22 K CA 0.728 57.036 56.287 0.034 0.000 0.982 22 K CB -0.066 32.455 32.500 0.034 0.000 0.795 22 K HN 0.658 nan 8.250 nan 0.000 0.491 23 G N 1.212 110.037 108.800 0.040 0.000 2.225 23 G HA2 -0.296 3.666 3.960 0.002 0.000 0.254 23 G HA3 -0.296 3.666 3.960 0.002 0.000 0.254 23 G C -0.085 174.838 174.900 0.038 0.000 0.988 23 G CA 0.132 45.255 45.100 0.039 0.000 0.625 23 G HN 0.441 nan 8.290 nan 0.000 0.527 24 N N -0.019 118.705 118.700 0.040 0.000 2.492 24 N HA 0.367 5.109 4.740 0.002 0.000 0.260 24 N C 0.151 175.685 175.510 0.039 0.000 1.215 24 N CA 0.428 53.500 53.050 0.037 0.000 0.923 24 N CB 1.837 40.348 38.487 0.040 0.000 1.092 24 N HN 0.386 nan 8.380 nan 0.000 0.448 25 V N 5.121 125.049 119.914 0.023 0.000 2.432 25 V HA 0.570 4.692 4.120 0.002 0.000 0.275 25 V C -0.141 175.948 176.094 -0.008 0.000 1.043 25 V CA -0.245 62.062 62.300 0.012 0.000 0.925 25 V CB -0.008 31.817 31.823 0.002 0.000 0.985 25 V HN 0.555 nan 8.190 nan 0.000 0.466 26 I N 4.476 125.032 120.570 -0.024 0.000 3.145 26 I HA 1.133 5.305 4.170 0.002 0.000 0.313 26 I C 0.004 175.917 176.117 -0.340 0.000 1.122 26 I CA -0.278 60.981 61.300 -0.068 0.000 0.987 26 I CB 2.274 40.339 38.000 0.108 0.000 1.236 26 I HN 1.096 nan 8.210 nan 0.000 0.453 27 G N 1.472 109.829 108.800 -0.738 0.000 2.359 27 G HA2 -0.008 3.953 3.960 0.002 0.000 0.303 27 G HA3 -0.008 3.953 3.960 0.002 0.000 0.303 27 G C -0.603 173.360 174.900 -1.561 0.000 1.293 27 G CA -0.152 43.915 45.100 -1.721 0.000 0.964 27 G HN 0.847 nan 8.290 nan 0.000 0.531 28 F N 0.822 119.657 119.950 -1.859 0.000 2.069 28 F HA 0.003 4.532 4.527 0.003 0.000 0.298 28 F C 2.323 177.892 175.800 -0.385 0.000 1.113 28 F CA 2.746 60.119 58.000 -1.045 0.000 1.214 28 F CB -0.101 38.394 39.000 -0.841 0.000 0.978 28 F HN 0.379 nan 8.300 nan 0.000 0.474 29 D N -0.299 119.974 120.400 -0.212 0.000 2.218 29 D HA -0.119 4.522 4.640 0.002 0.000 0.204 29 D C 2.487 178.657 176.300 -0.218 0.000 0.976 29 D CA 1.174 55.088 54.000 -0.143 0.000 0.853 29 D CB -0.318 40.530 40.800 0.080 0.000 0.939 29 D HN 0.238 nan 8.370 nan 0.000 0.481 30 V N 1.222 120.990 119.914 -0.243 0.000 2.283 30 V HA -0.176 3.945 4.120 0.002 0.000 0.243 30 V C 1.871 177.877 176.094 -0.147 0.000 1.039 30 V CA 1.496 63.688 62.300 -0.180 0.000 1.016 30 V CB -0.356 31.368 31.823 -0.166 0.000 0.650 30 V HN 0.028 nan 8.190 nan 0.000 0.449 31 D N 0.193 120.508 120.400 -0.141 0.000 2.123 31 D HA -0.158 4.484 4.640 0.002 0.000 0.196 31 D C 2.004 178.240 176.300 -0.107 0.000 0.992 31 D CA 1.041 55.008 54.000 -0.055 0.000 0.833 31 D CB -0.320 40.519 40.800 0.066 0.000 0.954 31 D HN 0.177 nan 8.370 nan 0.000 0.455 32 L N 0.893 121.974 121.223 -0.237 0.000 2.042 32 L HA -0.115 4.227 4.340 0.002 0.000 0.210 32 L C 2.314 179.087 176.870 -0.161 0.000 1.076 32 L CA 1.403 56.106 54.840 -0.229 0.000 0.749 32 L CB -1.213 40.610 42.059 -0.394 0.000 0.893 32 L HN -0.023 nan 8.230 nan 0.000 0.432 33 A N -1.341 121.354 122.820 -0.209 0.000 2.015 33 A HA -0.143 4.178 4.320 0.002 0.000 0.219 33 A C 2.379 179.885 177.584 -0.130 0.000 1.163 33 A CA 0.904 52.818 52.037 -0.206 0.000 0.646 33 A CB -0.316 18.564 19.000 -0.199 0.000 0.806 33 A HN 0.328 nan 8.150 nan 0.000 0.448 34 R N 0.058 120.511 120.500 -0.077 0.000 2.062 34 R HA -0.002 4.339 4.340 0.002 0.000 0.229 34 R C 0.535 176.832 176.300 -0.005 0.000 1.128 34 R CA 0.466 56.544 56.100 -0.036 0.000 0.960 34 R CB -0.443 29.853 30.300 -0.008 0.000 0.855 34 R HN 0.461 nan 8.270 nan 0.000 0.432 38 K N 0.821 121.213 120.400 -0.014 0.000 2.032 38 K HA 0.033 4.354 4.320 0.002 0.000 0.209 38 K C 1.290 177.929 176.600 0.066 0.000 1.048 38 K CA 1.236 57.540 56.287 0.029 0.000 0.927 38 K CB -0.323 32.209 32.500 0.053 0.000 0.712 38 K HN 0.680 nan 8.250 nan 0.000 0.441 42 V N 0.007 119.885 119.914 -0.060 0.000 3.178 42 V HA 0.513 4.634 4.120 0.002 0.000 0.302 42 V C -0.492 175.563 176.094 -0.065 0.000 1.262 42 V CA -1.172 61.082 62.300 -0.076 0.000 1.030 42 V CB 2.555 34.308 31.823 -0.118 0.000 1.074 42 V HN 0.379 nan 8.190 nan 0.000 0.438 43 K N 2.002 122.366 120.400 -0.060 0.000 2.350 43 K HA 0.382 4.703 4.320 0.002 0.000 0.279 43 K C -0.717 175.848 176.600 -0.058 0.000 1.027 43 K CA -0.295 55.963 56.287 -0.049 0.000 0.969 43 K CB 0.973 33.449 32.500 -0.041 0.000 0.954 43 K HN 0.394 nan 8.250 nan 0.000 0.474 44 L N 3.203 124.395 121.223 -0.052 0.000 2.305 44 L HA 0.268 4.610 4.340 0.002 0.000 0.281 44 L C -0.573 176.270 176.870 -0.046 0.000 1.085 44 L CA 0.443 55.248 54.840 -0.059 0.000 0.813 44 L CB 0.648 42.670 42.059 -0.063 0.000 1.157 44 L HN 0.462 nan 8.230 nan 0.000 0.436 45 K N 5.136 125.508 120.400 -0.047 0.000 2.378 45 K HA 0.560 4.881 4.320 0.002 0.000 0.252 45 K C -1.622 174.952 176.600 -0.044 0.000 0.931 45 K CA -0.708 55.559 56.287 -0.034 0.000 0.794 45 K CB 1.348 33.837 32.500 -0.019 0.000 1.181 45 K HN 0.669 nan 8.250 nan 0.000 0.425 46 L N 3.432 124.629 121.223 -0.044 0.000 2.322 46 L HA 0.532 4.874 4.340 0.002 0.000 0.279 46 L C -0.643 176.199 176.870 -0.047 0.000 1.036 46 L CA -1.258 53.543 54.840 -0.065 0.000 0.807 46 L CB 1.864 43.886 42.059 -0.062 0.000 1.226 46 L HN 0.290 nan 8.230 nan 0.000 0.433 47 V N 3.348 123.212 119.914 -0.083 0.000 2.407 47 V HA 0.364 4.485 4.120 0.002 0.000 0.291 47 V C -2.353 173.686 176.094 -0.092 0.000 1.018 47 V CA -1.617 60.663 62.300 -0.034 0.000 0.842 47 V CB 1.784 33.643 31.823 0.059 0.000 0.996 47 V HN 0.586 nan 8.190 nan 0.000 0.426 48 P HA 0.578 nan 4.420 nan 0.000 0.284 48 P C -0.503 176.807 177.300 0.017 0.000 1.253 48 P CA 0.022 63.111 63.100 -0.019 0.000 0.800 48 P CB 1.111 32.819 31.700 0.013 0.000 0.961 49 T N 0.335 114.900 114.554 0.019 0.000 2.889 49 T HA 0.369 4.720 4.350 0.002 0.000 0.315 49 T C -0.645 174.114 174.700 0.099 0.000 1.291 49 T CA -0.689 61.451 62.100 0.067 0.000 1.028 49 T CB 0.980 69.892 68.868 0.074 0.000 1.235 49 T HN 0.291 nan 8.240 nan 0.000 0.491 50 S N 1.236 117.012 115.700 0.126 0.000 2.585 50 S HA 0.154 4.625 4.470 0.002 0.000 0.273 50 S C 1.152 175.878 174.600 0.210 0.000 1.339 50 S CA -0.905 57.405 58.200 0.183 0.000 1.028 50 S CB 0.582 63.886 63.200 0.174 0.000 0.906 50 S HN 0.835 nan 8.310 nan 0.000 0.528 51 W N 2.769 124.129 121.300 0.100 0.000 2.290 51 W HA -0.247 4.414 4.660 0.003 0.000 0.311 51 W C 1.273 177.855 176.519 0.105 0.000 1.238 51 W CA 2.492 59.894 57.345 0.096 0.000 1.255 51 W CB -0.337 29.175 29.460 0.087 0.000 1.145 51 W HN 0.976 nan 8.180 nan 0.000 0.506 52 D N -1.237 119.301 120.400 0.230 0.000 2.363 52 D HA -0.038 4.604 4.640 0.002 0.000 0.220 52 D C 1.874 178.213 176.300 0.065 0.000 0.994 52 D CA 1.342 55.438 54.000 0.160 0.000 0.890 52 D CB -1.039 39.913 40.800 0.253 0.000 0.906 52 D HN 0.177 nan 8.370 nan 0.000 0.530 53 G N 0.031 108.862 108.800 0.051 0.000 3.126 53 G HA2 0.149 4.111 3.960 0.002 0.000 0.224 53 G HA3 0.149 4.111 3.960 0.002 0.000 0.224 53 G C 1.583 176.526 174.900 0.072 0.000 1.142 53 G CA -0.234 44.901 45.100 0.060 0.000 0.759 53 G HN 0.200 nan 8.290 nan 0.000 0.550 54 L N 0.231 121.436 121.223 -0.029 0.000 1.961 54 L HA -0.023 4.318 4.340 0.002 0.000 0.210 54 L C 2.758 179.660 176.870 0.054 0.000 1.072 54 L CA 1.209 56.044 54.840 -0.009 0.000 0.749 54 L CB -0.340 41.480 42.059 -0.398 0.000 0.889 54 L HN 0.153 nan 8.230 nan 0.000 0.432 55 I N -0.415 120.106 120.570 -0.083 0.000 2.127 55 I HA -0.223 3.948 4.170 0.002 0.000 0.241 55 I C -0.380 175.707 176.117 -0.050 0.000 1.075 55 I CA 1.487 62.754 61.300 -0.055 0.000 1.334 55 I CB -1.585 36.375 38.000 -0.067 0.000 1.040 55 I HN 0.228 nan 8.210 nan 0.000 0.405 56 P HA -0.152 nan 4.420 nan 0.000 0.216 56 P C 1.619 178.832 177.300 -0.144 0.000 1.153 56 P CA 1.872 64.931 63.100 -0.068 0.000 0.858 56 P CB -0.342 31.337 31.700 -0.035 0.000 0.789 57 G N 0.008 108.712 108.800 -0.160 0.000 2.476 57 G HA2 -0.271 3.691 3.960 0.002 0.000 0.218 57 G HA3 -0.271 3.691 3.960 0.002 0.000 0.218 57 G C 1.477 175.888 174.900 -0.815 0.000 1.164 57 G CA 0.842 45.652 45.100 -0.482 0.000 0.768 57 G HN 0.252 nan 8.290 nan 0.000 0.560 58 L N 0.673 121.631 121.223 -0.441 0.000 2.023 58 L HA 0.066 4.408 4.340 0.002 0.000 0.205 58 L C 2.908 179.654 176.870 -0.206 0.000 1.073 58 L CA 1.382 56.063 54.840 -0.266 0.000 0.745 58 L CB -0.654 41.441 42.059 0.059 0.000 0.900 58 L HN 0.059 nan 8.230 nan 0.000 0.435 59 V N -0.579 119.250 119.914 -0.141 0.000 2.546 59 V HA -0.302 3.819 4.120 0.002 0.000 0.254 59 V C 2.188 178.207 176.094 -0.125 0.000 1.076 59 V CA 2.209 64.445 62.300 -0.106 0.000 1.087 59 V CB -0.989 30.789 31.823 -0.075 0.000 0.674 59 V HN 0.585 nan 8.190 nan 0.000 0.470 60 T N -1.891 112.555 114.554 -0.180 0.000 3.040 60 T HA 0.138 4.489 4.350 0.002 0.000 0.250 60 T C 0.732 175.313 174.700 -0.200 0.000 1.058 60 T CA 0.247 62.247 62.100 -0.166 0.000 0.988 60 T CB -0.022 68.750 68.868 -0.160 0.000 0.993 60 T HN 0.647 nan 8.240 nan 0.000 0.519 61 E N -0.171 119.870 120.200 -0.266 0.000 3.057 61 E HA -0.174 4.177 4.350 0.002 0.000 0.296 61 E C 0.732 177.158 176.600 -0.290 0.000 0.943 61 E CA 0.039 56.294 56.400 -0.241 0.000 0.965 61 E CB -0.678 28.934 29.700 -0.146 0.000 1.485 61 E HN 0.083 nan 8.360 nan 0.000 0.417 62 K N -0.344 119.760 120.400 -0.493 0.000 2.209 62 K HA -0.008 4.313 4.320 0.002 0.000 0.204 62 K C 0.547 176.924 176.600 -0.371 0.000 1.048 62 K CA 1.592 57.590 56.287 -0.482 0.000 0.940 62 K CB 0.005 32.107 32.500 -0.664 0.000 0.729 62 K HN 0.377 nan 8.250 nan 0.000 0.451 63 F N -3.341 116.584 119.950 -0.042 0.000 2.745 63 F HA 0.397 4.925 4.527 0.002 0.000 0.316 63 F C 0.336 176.113 175.800 -0.038 0.000 1.155 63 F CA -1.267 56.707 58.000 -0.043 0.000 0.937 63 F CB 0.612 39.587 39.000 -0.040 0.000 1.361 63 F HN -0.307 nan 8.300 nan 0.000 0.472 64 D N 0.141 120.670 120.400 0.216 0.000 2.324 64 D HA 0.233 4.875 4.640 0.002 0.000 0.212 64 D C 0.055 176.504 176.300 0.247 0.000 0.984 64 D CA 1.266 55.344 54.000 0.130 0.000 0.885 64 D CB 1.719 42.537 40.800 0.030 0.000 0.996 64 D HN 0.338 nan 8.370 nan 0.000 0.505 65 I N 0.595 121.309 120.570 0.240 0.000 2.894 65 I HA 0.301 4.473 4.170 0.002 0.000 0.302 65 I C -1.525 174.646 176.117 0.090 0.000 1.188 65 I CA -0.821 60.582 61.300 0.170 0.000 1.014 65 I CB 3.064 41.119 38.000 0.093 0.000 1.242 65 I HN -0.314 nan 8.210 nan 0.000 0.430 66 I N 6.796 127.407 120.570 0.068 0.000 2.377 66 I HA 0.404 4.576 4.170 0.002 0.000 0.293 66 I C -0.715 175.449 176.117 0.080 0.000 0.987 66 I CA -0.492 60.805 61.300 -0.004 0.000 1.185 66 I CB 1.536 39.539 38.000 0.006 0.000 1.341 66 I HN 0.334 nan 8.210 nan 0.000 0.455 67 I N 5.211 125.797 120.570 0.027 0.000 2.796 67 I HA 0.205 4.377 4.170 0.002 0.000 0.279 67 I C 0.210 176.422 176.117 0.157 0.000 1.289 67 I CA 0.178 61.560 61.300 0.136 0.000 1.021 67 I CB 1.043 38.986 38.000 -0.094 0.000 1.414 67 I HN 0.389 nan 8.210 nan 0.000 0.562 68 S N 2.845 118.688 115.700 0.238 0.000 2.741 68 S HA 0.507 4.978 4.470 0.002 0.000 0.247 68 S C 0.747 175.511 174.600 0.274 0.000 1.050 68 S CA 0.234 58.600 58.200 0.276 0.000 1.025 68 S CB 0.428 63.821 63.200 0.321 0.000 0.897 68 S HN 0.972 nan 8.310 nan 0.000 0.508 72 I N 3.573 123.762 120.570 -0.635 0.000 2.472 72 I HA 0.175 4.346 4.170 0.002 0.000 0.305 72 I C 1.181 176.993 176.117 -0.508 0.000 1.196 72 I CA 0.006 60.661 61.300 -1.075 0.000 1.613 72 I CB -0.373 37.119 38.000 -0.846 0.000 1.501 72 I HN 0.629 nan 8.210 nan 0.000 0.754 73 S N 3.686 119.192 115.700 -0.323 0.000 2.646 73 S HA 0.264 4.735 4.470 0.002 0.000 0.276 73 S C 0.703 175.287 174.600 -0.026 0.000 1.222 73 S CA -0.679 57.447 58.200 -0.122 0.000 1.014 73 S CB 2.126 65.282 63.200 -0.073 0.000 0.991 73 S HN 0.470 nan 8.310 nan 0.000 0.533 74 Q N 0.770 120.572 119.800 0.004 0.000 2.297 74 Q HA 0.050 4.391 4.340 0.002 0.000 0.204 74 Q C 1.871 177.915 176.000 0.074 0.000 0.962 74 Q CA 1.574 57.401 55.803 0.041 0.000 0.879 74 Q CB -0.273 28.483 28.738 0.030 0.000 0.947 74 Q HN 0.950 nan 8.270 nan 0.000 0.462 75 E N 0.315 120.564 120.200 0.081 0.000 2.016 75 E HA -0.126 4.225 4.350 0.002 0.000 0.190 75 E C 1.714 178.387 176.600 0.121 0.000 0.985 75 E CA 0.917 57.376 56.400 0.099 0.000 0.802 75 E CB 0.117 29.890 29.700 0.121 0.000 0.762 75 E HN 0.193 nan 8.360 nan 0.000 0.448 76 R N 0.351 120.943 120.500 0.153 0.000 2.081 76 R HA -0.109 4.232 4.340 0.002 0.000 0.235 76 R C 2.370 178.815 176.300 0.242 0.000 1.131 76 R CA 1.460 57.680 56.100 0.200 0.000 0.960 76 R CB -0.645 29.828 30.300 0.288 0.000 0.856 76 R HN 0.339 nan 8.270 nan 0.000 0.436 77 N N 0.984 119.884 118.700 0.333 0.000 2.417 77 N HA -0.157 4.585 4.740 0.002 0.000 0.187 77 N C 1.463 177.067 175.510 0.156 0.000 1.027 77 N CA 0.436 53.683 53.050 0.329 0.000 0.891 77 N CB 0.029 38.695 38.487 0.297 0.000 0.956 77 N HN 0.204 nan 8.380 nan 0.000 0.442 78 L N -0.181 121.110 121.223 0.114 0.000 2.291 78 L HA -0.065 4.277 4.340 0.002 0.000 0.214 78 L C 2.264 179.163 176.870 0.048 0.000 1.120 78 L CA 0.808 55.691 54.840 0.071 0.000 0.799 78 L CB -0.087 42.009 42.059 0.062 0.000 0.925 78 L HN 0.156 nan 8.230 nan 0.000 0.446 79 R N -0.888 119.637 120.500 0.043 0.000 2.195 79 R HA 0.134 4.476 4.340 0.002 0.000 0.197 79 R C 0.256 176.541 176.300 -0.025 0.000 0.990 79 R CA 0.312 56.419 56.100 0.011 0.000 1.048 79 R CB 0.591 30.898 30.300 0.013 0.000 0.997 79 R HN 0.215 nan 8.270 nan 0.000 0.502 80 V N -1.600 118.278 119.914 -0.059 0.000 3.126 80 V HA 0.519 4.640 4.120 0.002 0.000 0.314 80 V C -1.005 175.007 176.094 -0.137 0.000 1.138 80 V CA -1.402 60.815 62.300 -0.138 0.000 1.034 80 V CB 2.029 33.686 31.823 -0.276 0.000 1.075 80 V HN -0.074 nan 8.190 nan 0.000 0.442 81 N N 0.605 119.223 118.700 -0.136 0.000 2.473 81 N HA 0.635 5.377 4.740 0.002 0.000 0.291 81 N C -1.331 174.078 175.510 -0.168 0.000 1.083 81 N CA -0.102 52.914 53.050 -0.057 0.000 0.951 81 N CB 1.314 39.810 38.487 0.016 0.000 1.164 81 N HN 0.678 nan 8.380 nan 0.000 0.480 82 F N 0.441 120.417 119.950 0.044 0.000 2.469 82 F HA 0.361 4.890 4.527 0.002 0.000 0.332 82 F C 0.760 176.572 175.800 0.020 0.000 1.103 82 F CA -0.830 57.194 58.000 0.040 0.000 0.979 82 F CB 1.140 40.151 39.000 0.018 0.000 1.137 82 F HN 0.037 nan 8.300 nan 0.000 0.463 83 V N 2.140 122.182 119.914 0.214 0.000 3.432 83 V HA -0.013 4.108 4.120 0.002 0.000 0.304 83 V C 0.576 176.685 176.094 0.025 0.000 1.107 83 V CA -0.623 61.735 62.300 0.096 0.000 1.153 83 V CB 0.297 32.167 31.823 0.078 0.000 1.072 83 V HN 0.589 nan 8.190 nan 0.000 0.485 84 E N 1.756 121.918 120.200 -0.065 0.000 2.404 84 E HA 0.172 4.524 4.350 0.002 0.000 0.261 84 E C -2.321 174.173 176.600 -0.177 0.000 1.074 84 E CA -1.462 54.877 56.400 -0.102 0.000 0.917 84 E CB 0.194 29.831 29.700 -0.106 0.000 0.965 84 E HN 0.434 nan 8.360 nan 0.000 0.433 85 P HA -0.019 nan 4.420 nan 0.000 0.271 85 P C -0.225 176.962 177.300 -0.188 0.000 1.220 85 P CA 0.410 63.389 63.100 -0.201 0.000 0.768 85 P CB -0.075 31.507 31.700 -0.196 0.000 0.848 86 Y N 3.200 123.329 120.300 -0.285 0.000 2.462 86 Y HA 0.587 5.138 4.550 0.002 0.000 0.261 86 Y C 0.314 176.277 175.900 0.104 0.000 1.146 86 Y CA -0.414 57.594 58.100 -0.154 0.000 1.283 86 Y CB 0.346 38.720 38.460 -0.143 0.000 1.090 86 Y HN 0.167 nan 8.280 nan 0.000 0.526 87 I N -0.055 120.317 120.570 -0.330 0.000 2.882 87 I HA 0.539 4.710 4.170 0.002 0.000 0.298 87 I C -1.910 174.055 176.117 -0.253 0.000 1.462 87 I CA -1.169 60.029 61.300 -0.170 0.000 1.000 87 I CB 2.305 40.291 38.000 -0.024 0.000 1.340 87 I HN -0.251 nan 8.210 nan 0.000 0.462 88 V N 6.317 126.117 119.914 -0.189 0.000 2.604 88 V HA 0.736 4.858 4.120 0.002 0.000 0.305 88 V C -0.638 175.345 176.094 -0.185 0.000 1.043 88 V CA -0.509 61.636 62.300 -0.258 0.000 0.888 88 V CB 1.911 33.576 31.823 -0.263 0.000 0.995 88 V HN 0.508 nan 8.190 nan 0.000 0.429 89 V N 2.204 121.980 119.914 -0.230 0.000 3.159 89 V HA 1.017 5.139 4.120 0.002 0.000 0.308 89 V C 0.116 176.129 176.094 -0.134 0.000 1.190 89 V CA 0.164 62.401 62.300 -0.105 0.000 1.037 89 V CB 2.639 34.443 31.823 -0.032 0.000 1.060 89 V HN 1.072 nan 8.190 nan 0.000 0.437 90 G N 1.204 109.972 108.800 -0.053 0.000 2.649 90 G HA2 0.597 4.559 3.960 0.002 0.000 0.290 90 G HA3 0.597 4.559 3.960 0.002 0.000 0.290 90 G C -1.923 172.952 174.900 -0.042 0.000 1.426 90 G CA -0.608 44.450 45.100 -0.070 0.000 0.794 90 G HN 0.509 nan 8.290 nan 0.000 0.483 91 Q N 0.317 120.068 119.800 -0.082 0.000 2.274 91 Q HA 0.555 4.897 4.340 0.002 0.000 0.256 91 Q C 0.487 176.482 176.000 -0.008 0.000 0.927 91 Q CA -0.313 55.442 55.803 -0.080 0.000 0.939 91 Q CB 1.546 30.187 28.738 -0.161 0.000 1.201 91 Q HN 0.716 nan 8.270 nan 0.000 0.426 92 S N 2.354 118.105 115.700 0.086 0.000 2.748 92 S HA 0.754 5.226 4.470 0.002 0.000 0.299 92 S C -0.445 174.241 174.600 0.144 0.000 1.119 92 S CA -0.893 57.398 58.200 0.152 0.000 0.997 92 S CB 0.832 64.233 63.200 0.334 0.000 1.223 92 S HN 0.497 nan 8.310 nan 0.000 0.541 93 L N 0.315 121.666 121.223 0.214 0.000 2.381 93 L HA 0.565 4.906 4.340 0.002 0.000 0.268 93 L C -1.224 175.827 176.870 0.303 0.000 0.997 93 L CA -0.739 54.212 54.840 0.186 0.000 0.818 93 L CB 1.715 43.875 42.059 0.169 0.000 1.310 93 L HN 0.521 nan 8.230 nan 0.000 0.416 94 L N 3.585 124.976 121.223 0.279 0.000 2.322 94 L HA 0.702 5.043 4.340 0.002 0.000 0.281 94 L C -0.397 176.612 176.870 0.231 0.000 1.014 94 L CA -0.911 54.108 54.840 0.299 0.000 0.815 94 L CB 1.945 44.211 42.059 0.344 0.000 1.247 94 L HN 0.374 nan 8.230 nan 0.000 0.421 95 V N -0.436 119.594 119.914 0.193 0.000 2.864 95 V HA 0.577 4.698 4.120 0.002 0.000 0.314 95 V C -0.097 176.077 176.094 0.133 0.000 1.073 95 V CA -1.187 61.202 62.300 0.147 0.000 0.956 95 V CB 1.853 33.752 31.823 0.127 0.000 1.023 95 V HN 0.546 nan 8.190 nan 0.000 0.435 96 K N 1.710 122.175 120.400 0.109 0.000 2.469 96 K HA 0.139 4.461 4.320 0.002 0.000 0.274 96 K C 0.038 176.694 176.600 0.093 0.000 0.983 96 K CA 0.288 56.634 56.287 0.098 0.000 0.974 96 K CB 0.440 32.986 32.500 0.077 0.000 0.913 96 K HN 0.885 nan 8.250 nan 0.000 0.493 97 K N 0.325 120.779 120.400 0.090 0.000 2.412 97 K HA 0.096 4.417 4.320 0.002 0.000 0.281 97 K C 0.828 177.463 176.600 0.059 0.000 1.027 97 K CA 1.187 57.518 56.287 0.072 0.000 0.989 97 K CB 0.227 32.764 32.500 0.062 0.000 0.935 97 K HN 0.781 nan 8.250 nan 0.000 0.475 98 G N 2.855 111.686 108.800 0.053 0.000 2.376 98 G HA2 -0.269 3.692 3.960 0.002 0.000 0.208 98 G HA3 -0.269 3.692 3.960 0.002 0.000 0.208 98 G C 0.613 175.540 174.900 0.045 0.000 1.032 98 G CA 0.192 45.319 45.100 0.044 0.000 0.641 98 G HN 0.634 nan 8.290 nan 0.000 0.503 99 L N 0.521 121.776 121.223 0.054 0.000 2.552 99 L HA 0.438 4.780 4.340 0.002 0.000 0.227 99 L C 2.206 179.111 176.870 0.058 0.000 1.146 99 L CA 1.881 56.754 54.840 0.054 0.000 0.858 99 L CB -0.238 41.855 42.059 0.056 0.000 0.969 99 L HN 0.439 nan 8.230 nan 0.000 0.451 100 E N 0.671 120.909 120.200 0.062 0.000 2.338 100 E HA -0.109 4.242 4.350 0.002 0.000 0.197 100 E C -0.114 176.515 176.600 0.047 0.000 1.007 100 E CA 0.303 56.740 56.400 0.062 0.000 0.849 100 E CB -0.123 29.616 29.700 0.066 0.000 0.774 100 E HN 0.404 nan 8.360 nan 0.000 0.506 101 K N 0.910 121.334 120.400 0.040 0.000 2.451 101 K HA 0.126 4.448 4.320 0.002 0.000 0.280 101 K C 1.038 177.655 176.600 0.028 0.000 1.020 101 K CA 0.798 57.103 56.287 0.031 0.000 1.008 101 K CB 0.089 32.605 32.500 0.027 0.000 0.917 101 K HN 0.304 nan 8.250 nan 0.000 0.478 102 G N 0.704 109.518 108.800 0.023 0.000 2.186 102 G HA2 -0.292 3.670 3.960 0.002 0.000 0.266 102 G HA3 -0.292 3.670 3.960 0.002 0.000 0.266 102 G C 0.217 175.128 174.900 0.018 0.000 0.982 102 G CA 0.539 45.650 45.100 0.018 0.000 0.670 102 G HN 0.574 nan 8.290 nan 0.000 0.533 103 V N -2.608 117.322 119.914 0.027 0.000 2.488 103 V HA 0.744 4.865 4.120 0.002 0.000 0.277 103 V C 1.029 177.137 176.094 0.024 0.000 1.046 103 V CA -0.353 61.964 62.300 0.029 0.000 0.986 103 V CB 1.587 33.439 31.823 0.049 0.000 0.989 103 V HN 0.016 nan 8.190 nan 0.000 0.475 104 K N 2.334 122.742 120.400 0.012 0.000 2.399 104 K HA 0.344 4.665 4.320 0.002 0.000 0.196 104 K C 0.667 177.274 176.600 0.011 0.000 1.103 104 K CA 0.555 56.848 56.287 0.010 0.000 0.986 104 K CB 1.006 33.506 32.500 -0.001 0.000 0.952 104 K HN 0.767 nan 8.250 nan 0.000 0.541 105 S N -0.624 115.075 115.700 -0.002 0.000 2.627 105 S HA 0.264 4.735 4.470 0.002 0.000 0.283 105 S C 0.363 174.963 174.600 0.000 0.000 1.127 105 S CA -0.732 57.460 58.200 -0.014 0.000 0.863 105 S CB 0.655 63.789 63.200 -0.111 0.000 1.121 105 S HN 0.234 nan 8.310 nan 0.000 0.479 106 Y N 1.504 121.802 120.300 -0.003 0.000 2.571 106 Y HA 0.414 4.966 4.550 0.003 0.000 0.294 106 Y C 1.710 177.614 175.900 0.007 0.000 1.141 106 Y CA 0.861 58.972 58.100 0.018 0.000 1.308 106 Y CB -0.010 38.432 38.460 -0.030 0.000 1.002 106 Y HN 0.426 nan 8.280 nan 0.000 0.551 107 K N 1.453 121.382 120.400 -0.786 0.000 2.366 107 K HA -0.054 4.267 4.320 0.002 0.000 0.198 107 K C -0.334 176.098 176.600 -0.280 0.000 1.044 107 K CA 0.909 56.695 56.287 -0.836 0.000 0.973 107 K CB -0.437 31.606 32.500 -0.760 0.000 0.767 107 K HN 0.713 nan 8.250 nan 0.000 0.475 108 D N 0.094 120.407 120.400 -0.144 0.000 3.071 108 D HA 0.063 4.704 4.640 0.002 0.000 0.259 108 D C 0.355 176.676 176.300 0.036 0.000 1.331 108 D CA -0.241 53.734 54.000 -0.042 0.000 0.861 108 D CB 0.233 41.012 40.800 -0.035 0.000 1.059 108 D HN -0.116 nan 8.370 nan 0.000 0.486 109 L N -0.064 121.223 121.223 0.106 0.000 3.386 109 L HA 0.209 4.550 4.340 0.002 0.000 0.307 109 L C 0.157 177.170 176.870 0.239 0.000 1.235 109 L CA -0.004 54.939 54.840 0.172 0.000 1.056 109 L CB 0.723 42.931 42.059 0.248 0.000 1.453 109 L HN -0.044 nan 8.230 nan 0.000 0.615 110 D N 0.601 121.133 120.400 0.220 0.000 3.168 110 D HA 0.121 4.763 4.640 0.002 0.000 0.255 110 D C 0.071 176.457 176.300 0.143 0.000 1.314 110 D CA 0.184 54.355 54.000 0.286 0.000 0.900 110 D CB 0.237 41.155 40.800 0.196 0.000 1.072 110 D HN -0.233 nan 8.370 nan 0.000 0.487 111 K N 0.443 120.909 120.400 0.109 0.000 2.156 111 K HA 0.330 4.652 4.320 0.002 0.000 0.254 111 K C -1.789 174.844 176.600 0.054 0.000 0.950 111 K CA -2.420 53.905 56.287 0.064 0.000 0.849 111 K CB 1.240 33.771 32.500 0.051 0.000 1.100 111 K HN -0.101 nan 8.250 nan 0.000 0.434 112 P HA -0.120 nan 4.420 nan 0.000 0.220 112 P C -0.109 177.207 177.300 0.027 0.000 1.148 112 P CA 1.138 64.258 63.100 0.034 0.000 0.803 112 P CB 0.330 32.047 31.700 0.028 0.000 0.782 113 E N -0.960 119.256 120.200 0.027 0.000 2.445 113 E HA 0.131 4.483 4.350 0.002 0.000 0.189 113 E C 0.249 176.863 176.600 0.024 0.000 1.069 113 E CA 0.204 56.618 56.400 0.024 0.000 0.871 113 E CB -0.516 29.198 29.700 0.023 0.000 0.991 113 E HN 0.253 nan 8.360 nan 0.000 0.481 114 L N 0.226 121.463 121.223 0.022 0.000 2.362 114 L HA 0.532 4.873 4.340 0.002 0.000 0.271 114 L C -0.329 176.540 176.870 -0.000 0.000 1.002 114 L CA -0.826 54.024 54.840 0.016 0.000 0.818 114 L CB 2.284 44.354 42.059 0.019 0.000 1.298 114 L HN -0.127 nan 8.230 nan 0.000 0.420 115 T N 3.246 117.801 114.554 0.002 0.000 2.824 115 T HA 0.546 4.898 4.350 0.002 0.000 0.282 115 T C -0.958 173.737 174.700 -0.009 0.000 0.993 115 T CA -0.373 61.730 62.100 0.005 0.000 0.967 115 T CB 1.927 70.816 68.868 0.036 0.000 0.960 115 T HN 0.176 nan 8.240 nan 0.000 0.441 116 L N 5.277 126.477 121.223 -0.039 0.000 2.341 116 L HA 0.814 5.155 4.340 0.002 0.000 0.278 116 L C -0.789 176.099 176.870 0.029 0.000 1.005 116 L CA -0.932 53.863 54.840 -0.075 0.000 0.818 116 L CB 1.491 43.388 42.059 -0.270 0.000 1.259 116 L HN 0.527 nan 8.230 nan 0.000 0.418 117 V N 1.722 121.702 119.914 0.111 0.000 2.588 117 V HA 0.965 5.087 4.120 0.002 0.000 0.304 117 V C -0.224 176.040 176.094 0.282 0.000 1.042 117 V CA 0.029 62.475 62.300 0.244 0.000 0.877 117 V CB 1.256 33.267 31.823 0.313 0.000 0.996 117 V HN 0.909 nan 8.190 nan 0.000 0.425 118 T N 1.692 116.390 114.554 0.240 0.000 2.693 118 T HA 0.567 4.918 4.350 0.002 0.000 0.278 118 T C -0.371 174.516 174.700 0.312 0.000 0.994 118 T CA -0.892 61.366 62.100 0.264 0.000 1.033 118 T CB 1.610 70.520 68.868 0.069 0.000 1.342 118 T HN 1.038 nan 8.240 nan 0.000 0.538 119 K N 0.030 120.585 120.400 0.258 0.000 2.185 119 K HA 0.399 4.721 4.320 0.002 0.000 0.271 119 K C -0.777 175.926 176.600 0.171 0.000 1.013 119 K CA -0.770 55.639 56.287 0.204 0.000 0.943 119 K CB 0.432 32.994 32.500 0.104 0.000 0.998 119 K HN 0.533 nan 8.250 nan 0.000 0.468 120 F N 2.912 122.904 119.950 0.069 0.000 2.484 120 F HA 0.303 4.831 4.527 0.002 0.000 0.360 120 F C 1.041 176.897 175.800 0.094 0.000 1.101 120 F CA 1.285 59.325 58.000 0.068 0.000 1.251 120 F CB 0.567 39.598 39.000 0.051 0.000 1.132 120 F HN 0.863 nan 8.300 nan 0.000 0.570 121 G N 3.642 111.947 108.800 -0.825 0.000 2.171 121 G HA2 -0.127 3.834 3.960 0.002 0.000 0.238 121 G HA3 -0.127 3.834 3.960 0.002 0.000 0.238 121 G C -0.812 173.944 174.900 -0.239 0.000 1.039 121 G CA -0.019 44.717 45.100 -0.608 0.000 0.759 121 G HN 0.862 nan 8.290 nan 0.000 0.501 122 V N -0.555 119.161 119.914 -0.330 0.000 3.141 122 V HA 0.633 4.754 4.120 0.002 0.000 0.312 122 V C 1.712 177.414 176.094 -0.654 0.000 1.157 122 V CA 0.384 62.340 62.300 -0.572 0.000 1.041 122 V CB 1.738 33.225 31.823 -0.559 0.000 1.071 122 V HN 0.294 nan 8.190 nan 0.000 0.441 123 S N 1.601 116.895 115.700 -0.676 0.000 2.359 123 S HA -0.236 4.235 4.470 0.002 0.000 0.223 123 S C 1.990 176.350 174.600 -0.401 0.000 1.039 123 S CA 1.874 59.734 58.200 -0.566 0.000 1.042 123 S CB -0.484 62.423 63.200 -0.488 0.000 0.915 123 S HN 1.007 nan 8.310 nan 0.000 0.439 124 A N 1.295 123.810 122.820 -0.508 0.000 1.978 124 A HA -0.205 4.116 4.320 0.002 0.000 0.220 124 A C 2.080 179.570 177.584 -0.156 0.000 1.170 124 A CA 1.857 53.665 52.037 -0.381 0.000 0.636 124 A CB -0.663 18.005 19.000 -0.552 0.000 0.810 124 A HN 0.649 nan 8.150 nan 0.000 0.448 125 E N -1.311 118.843 120.200 -0.076 0.000 2.051 125 E HA -0.230 4.121 4.350 0.002 0.000 0.192 125 E C 1.757 178.456 176.600 0.165 0.000 0.991 125 E CA 1.568 58.012 56.400 0.073 0.000 0.799 125 E CB -0.271 29.498 29.700 0.116 0.000 0.748 125 E HN 0.693 nan 8.360 nan 0.000 0.449 126 Y N 0.263 120.482 120.300 -0.136 0.000 2.200 126 Y HA -0.016 4.535 4.550 0.002 0.000 0.290 126 Y C 2.407 178.260 175.900 -0.078 0.000 1.137 126 Y CA 0.661 58.704 58.100 -0.096 0.000 1.163 126 Y CB -1.253 37.148 38.460 -0.099 0.000 0.988 126 Y HN 0.154 nan 8.280 nan 0.000 0.518 127 A N 0.436 123.293 122.820 0.063 0.000 1.917 127 A HA -0.217 4.105 4.320 0.002 0.000 0.219 127 A C 2.545 180.155 177.584 0.042 0.000 1.182 127 A CA 2.449 54.480 52.037 -0.009 0.000 0.633 127 A CB -1.245 17.702 19.000 -0.088 0.000 0.819 127 A HN 0.410 nan 8.150 nan 0.000 0.448 128 A N -0.371 122.497 122.820 0.081 0.000 1.873 128 A HA -0.147 4.175 4.320 0.002 0.000 0.215 128 A C 2.091 179.793 177.584 0.198 0.000 1.186 128 A CA 1.804 53.955 52.037 0.189 0.000 0.616 128 A CB -0.444 18.594 19.000 0.065 0.000 0.823 128 A HN 0.543 nan 8.150 nan 0.000 0.442 129 K N -0.927 119.527 120.400 0.090 0.000 2.283 129 K HA -0.090 4.231 4.320 0.002 0.000 0.202 129 K C 2.246 178.878 176.600 0.053 0.000 1.048 129 K CA 1.299 57.621 56.287 0.058 0.000 0.948 129 K CB -0.067 32.425 32.500 -0.013 0.000 0.742 129 K HN 0.503 nan 8.250 nan 0.000 0.458 130 R N 0.267 120.793 120.500 0.042 0.000 2.090 130 R HA 0.001 4.342 4.340 0.002 0.000 0.219 130 R C 1.767 178.067 176.300 0.000 0.000 1.100 130 R CA 0.505 56.614 56.100 0.015 0.000 0.991 130 R CB 0.100 30.401 30.300 0.002 0.000 0.893 130 R HN 0.004 nan 8.270 nan 0.000 0.443 131 L N -0.155 121.055 121.223 -0.022 0.000 2.109 131 L HA 0.045 4.386 4.340 0.002 0.000 0.207 131 L C 1.359 178.116 176.870 -0.187 0.000 1.086 131 L CA 1.662 56.404 54.840 -0.163 0.000 0.760 131 L CB -0.470 41.355 42.059 -0.391 0.000 0.910 131 L HN 0.129 nan 8.230 nan 0.000 0.437 132 F N -0.340 119.662 119.950 0.087 0.000 2.478 132 F HA 0.084 4.612 4.527 0.002 0.000 0.260 132 F C 1.629 177.466 175.800 0.062 0.000 0.974 132 F CA 0.587 58.647 58.000 0.101 0.000 1.075 132 F CB -0.321 38.728 39.000 0.082 0.000 1.165 132 F HN 0.030 nan 8.300 nan 0.000 0.692 133 K N -0.866 119.678 120.400 0.240 0.000 3.553 133 K HA -0.231 4.090 4.320 0.002 0.000 0.303 133 K C -0.007 176.653 176.600 0.101 0.000 1.327 133 K CA 1.473 57.835 56.287 0.125 0.000 0.983 133 K CB -2.071 30.479 32.500 0.082 0.000 1.275 133 K HN 0.359 nan 8.250 nan 0.000 0.453 134 N N 0.520 119.297 118.700 0.129 0.000 2.612 134 N HA 0.193 4.934 4.740 0.002 0.000 0.224 134 N C 0.480 176.036 175.510 0.076 0.000 1.051 134 N CA 0.742 53.846 53.050 0.090 0.000 0.889 134 N CB 0.403 38.942 38.487 0.087 0.000 1.449 134 N HN 0.438 nan 8.380 nan 0.000 0.442 135 A N 1.816 124.692 122.820 0.093 0.000 2.498 135 A HA 0.183 4.504 4.320 0.002 0.000 0.239 135 A C 0.211 177.801 177.584 0.010 0.000 1.068 135 A CA 0.056 52.112 52.037 0.032 0.000 0.766 135 A CB 0.107 19.089 19.000 -0.030 0.000 1.003 135 A HN 0.147 nan 8.150 nan 0.000 0.497 136 K N 0.163 120.564 120.400 0.002 0.000 2.401 136 K HA 0.324 4.646 4.320 0.002 0.000 0.278 136 K C -0.678 175.916 176.600 -0.011 0.000 1.018 136 K CA 0.094 56.384 56.287 0.004 0.000 0.981 136 K CB 0.550 33.057 32.500 0.011 0.000 0.933 136 K HN 0.500 nan 8.250 nan 0.000 0.477 137 L N 3.035 124.256 121.223 -0.003 0.000 2.349 137 L HA 0.382 4.723 4.340 0.002 0.000 0.278 137 L C -1.277 175.597 176.870 0.006 0.000 0.996 137 L CA -0.126 54.711 54.840 -0.005 0.000 0.825 137 L CB 1.194 43.249 42.059 -0.007 0.000 1.243 137 L HN 0.442 nan 8.230 nan 0.000 0.412 138 K N 2.367 122.784 120.400 0.028 0.000 2.259 138 K HA 0.800 5.121 4.320 0.002 0.000 0.249 138 K C -0.771 175.825 176.600 -0.008 0.000 0.942 138 K CA -0.660 55.617 56.287 -0.017 0.000 0.816 138 K CB 2.083 34.595 32.500 0.019 0.000 1.155 138 K HN 0.741 nan 8.250 nan 0.000 0.428 139 T N -1.341 113.100 114.554 -0.187 0.000 2.916 139 T HA 0.619 4.971 4.350 0.002 0.000 0.292 139 T C -0.927 173.527 174.700 -0.410 0.000 1.055 139 T CA -0.651 61.413 62.100 -0.059 0.000 1.009 139 T CB 0.740 69.700 68.868 0.154 0.000 1.118 139 T HN 0.434 nan 8.240 nan 0.000 0.497 140 Y N -0.795 119.584 120.300 0.133 0.000 2.805 140 Y HA 0.461 5.012 4.550 0.002 0.000 0.323 140 Y C 0.610 176.575 175.900 0.109 0.000 1.279 140 Y CA -1.126 57.025 58.100 0.084 0.000 1.103 140 Y CB 1.199 39.685 38.460 0.044 0.000 1.324 140 Y HN 0.576 nan 8.280 nan 0.000 0.498 141 D N -0.285 120.267 120.400 0.252 0.000 2.354 141 D HA 0.082 4.724 4.640 0.002 0.000 0.209 141 D C 0.106 176.490 176.300 0.138 0.000 1.015 141 D CA 0.905 55.010 54.000 0.175 0.000 0.867 141 D CB 0.259 41.134 40.800 0.125 0.000 0.933 141 D HN 0.568 nan 8.370 nan 0.000 0.520 142 T N -3.123 111.491 114.554 0.101 0.000 2.843 142 T HA 0.368 4.719 4.350 0.002 0.000 0.302 142 T C 0.675 175.315 174.700 -0.100 0.000 1.232 142 T CA -0.736 61.367 62.100 0.005 0.000 1.009 142 T CB 2.051 70.922 68.868 0.006 0.000 1.254 142 T HN -0.369 nan 8.240 nan 0.000 0.504 143 E N 0.823 120.856 120.200 -0.279 0.000 2.077 143 E HA 0.065 4.416 4.350 0.002 0.000 0.193 143 E C 2.321 178.679 176.600 -0.403 0.000 0.989 143 E CA 1.610 57.665 56.400 -0.575 0.000 0.800 143 E CB -0.598 28.374 29.700 -1.214 0.000 0.746 143 E HN 0.751 nan 8.360 nan 0.000 0.452 144 A N 1.121 123.832 122.820 -0.182 0.000 1.855 144 A HA -0.240 4.082 4.320 0.002 0.000 0.215 144 A C 2.028 179.512 177.584 -0.166 0.000 1.191 144 A CA 1.633 53.612 52.037 -0.095 0.000 0.613 144 A CB -0.574 18.438 19.000 0.019 0.000 0.829 144 A HN 0.194 nan 8.150 nan 0.000 0.442 145 E N -0.253 119.865 120.200 -0.136 0.000 2.086 145 E HA -0.223 4.128 4.350 0.002 0.000 0.200 145 E C 2.291 178.674 176.600 -0.362 0.000 1.012 145 E CA 1.330 57.619 56.400 -0.186 0.000 0.812 145 E CB -0.321 29.325 29.700 -0.090 0.000 0.743 145 E HN 0.627 nan 8.360 nan 0.000 0.453 146 A N 0.672 123.287 122.820 -0.342 0.000 1.873 146 A HA -0.150 4.171 4.320 0.002 0.000 0.215 146 A C 2.503 179.807 177.584 -0.467 0.000 1.186 146 A CA 1.578 53.397 52.037 -0.364 0.000 0.616 146 A CB -0.646 18.364 19.000 0.017 0.000 0.823 146 A HN 0.166 nan 8.150 nan 0.000 0.442 147 V N -0.732 118.721 119.914 -0.768 0.000 2.626 147 V HA -0.248 3.873 4.120 0.002 0.000 0.252 147 V C 2.509 178.384 176.094 -0.366 0.000 1.067 147 V CA 2.021 63.841 62.300 -0.800 0.000 1.081 147 V CB -1.142 29.977 31.823 -1.173 0.000 0.686 147 V HN 0.559 nan 8.190 nan 0.000 0.468 148 Q N 0.851 120.477 119.800 -0.290 0.000 2.152 148 Q HA -0.220 4.121 4.340 0.002 0.000 0.206 148 Q C 2.207 178.100 176.000 -0.179 0.000 0.985 148 Q CA 1.817 57.510 55.803 -0.185 0.000 0.863 148 Q CB -0.347 28.290 28.738 -0.169 0.000 0.904 148 Q HN 0.658 nan 8.270 nan 0.000 0.422 149 E N -0.658 119.396 120.200 -0.243 0.000 2.160 149 E HA -0.148 4.204 4.350 0.002 0.000 0.195 149 E C 1.967 178.516 176.600 -0.086 0.000 0.991 149 E CA 1.361 57.652 56.400 -0.182 0.000 0.810 149 E CB -0.463 29.094 29.700 -0.238 0.000 0.742 149 E HN 0.411 nan 8.360 nan 0.000 0.466 150 V N -0.170 119.698 119.914 -0.076 0.000 2.575 150 V HA -0.026 4.096 4.120 0.002 0.000 0.242 150 V C 2.213 178.305 176.094 -0.003 0.000 1.045 150 V CA 0.554 62.847 62.300 -0.012 0.000 1.065 150 V CB -0.300 31.543 31.823 0.033 0.000 0.717 150 V HN 0.136 nan 8.190 nan 0.000 0.467 151 L N 2.227 123.436 121.223 -0.024 0.000 2.089 151 L HA -0.190 4.151 4.340 0.002 0.000 0.213 151 L C 2.236 179.079 176.870 -0.046 0.000 1.079 151 L CA 2.430 57.255 54.840 -0.026 0.000 0.758 151 L CB -0.623 41.404 42.059 -0.053 0.000 0.891 151 L HN 0.752 nan 8.230 nan 0.000 0.433 152 N N -0.936 117.733 118.700 -0.053 0.000 2.230 152 N HA 0.079 4.821 4.740 0.002 0.000 0.202 152 N C 1.060 176.556 175.510 -0.024 0.000 1.119 152 N CA 0.697 53.718 53.050 -0.049 0.000 0.851 152 N CB 0.775 39.224 38.487 -0.063 0.000 0.990 152 N HN 0.193 nan 8.380 nan 0.000 0.497 153 G N 0.454 109.248 108.800 -0.010 0.000 2.175 153 G HA2 -0.315 3.646 3.960 0.002 0.000 0.244 153 G HA3 -0.315 3.646 3.960 0.002 0.000 0.244 153 G C 0.961 175.866 174.900 0.007 0.000 0.982 153 G CA 0.471 45.574 45.100 0.006 0.000 0.641 153 G HN 0.410 nan 8.290 nan 0.000 0.527 154 K N 0.081 120.479 120.400 -0.004 0.000 2.186 154 K HA 0.437 4.759 4.320 0.002 0.000 0.202 154 K C 1.381 177.996 176.600 0.025 0.000 1.052 154 K CA 1.162 57.454 56.287 0.008 0.000 0.965 154 K CB 0.235 32.734 32.500 -0.002 0.000 0.746 154 K HN 0.678 nan 8.250 nan 0.000 0.457 155 A N 1.377 124.209 122.820 0.020 0.000 2.350 155 A HA 0.373 4.695 4.320 0.002 0.000 0.318 155 A C -0.803 176.805 177.584 0.041 0.000 1.132 155 A CA -0.874 51.187 52.037 0.040 0.000 0.811 155 A CB 1.005 20.038 19.000 0.056 0.000 1.313 155 A HN -0.047 nan 8.150 nan 0.000 0.454 159 I N 6.931 127.027 120.570 -0.790 0.000 2.474 159 I HA 0.779 4.951 4.170 0.002 0.000 0.294 159 I C -1.884 173.753 176.117 -0.800 0.000 1.005 159 I CA -0.595 60.359 61.300 -0.576 0.000 1.113 159 I CB 1.537 39.382 38.000 -0.258 0.000 1.289 159 I HN 0.704 nan 8.210 nan 0.000 0.436 160 F N 4.079 123.659 119.950 -0.618 0.000 2.858 160 F HA 0.285 4.813 4.527 0.002 0.000 0.319 160 F C -1.167 174.519 175.800 -0.189 0.000 1.166 160 F CA -0.750 56.971 58.000 -0.465 0.000 0.899 160 F CB 1.026 39.730 39.000 -0.494 0.000 1.332 160 F HN 0.387 nan 8.300 nan 0.000 0.461 161 D N 2.587 122.781 120.400 -0.342 0.000 2.525 161 D HA 0.042 4.683 4.640 0.002 0.000 0.235 161 D C 1.251 177.737 176.300 0.311 0.000 1.137 161 D CA 0.516 54.506 54.000 -0.017 0.000 0.868 161 D CB 0.551 41.346 40.800 -0.008 0.000 1.180 161 D HN 0.609 nan 8.370 nan 0.000 0.465 162 L N 3.638 125.018 121.223 0.261 0.000 2.081 162 L HA -0.154 4.187 4.340 0.002 0.000 0.212 162 L C -0.913 176.191 176.870 0.389 0.000 1.080 162 L CA 1.525 56.560 54.840 0.326 0.000 0.754 162 L CB -0.451 41.758 42.059 0.251 0.000 0.893 162 L HN 0.437 nan 8.230 nan 0.000 0.433 163 P HA -0.106 nan 4.420 nan 0.000 0.236 163 P C 1.039 178.668 177.300 0.549 0.000 1.177 163 P CA 0.794 64.203 63.100 0.515 0.000 0.773 163 P CB -0.031 32.061 31.700 0.653 0.000 0.878 164 F N 0.775 121.039 119.950 0.523 0.000 2.234 164 F HA -0.029 4.500 4.527 0.002 0.000 0.296 164 F C 1.735 177.704 175.800 0.282 0.000 1.089 164 F CA 1.152 59.409 58.000 0.429 0.000 1.343 164 F CB -0.483 38.704 39.000 0.313 0.000 1.040 164 F HN -0.212 nan 8.300 nan 0.000 0.498 165 N N 0.575 119.456 118.700 0.301 0.000 2.120 165 N HA -0.168 4.574 4.740 0.002 0.000 0.188 165 N C 2.161 177.562 175.510 -0.181 0.000 1.024 165 N CA 1.790 54.834 53.050 -0.010 0.000 0.852 165 N CB -0.799 37.573 38.487 -0.192 0.000 1.003 165 N HN 0.419 nan 8.380 nan 0.000 0.424 166 V N -0.055 119.832 119.914 -0.044 0.000 2.788 166 V HA 0.156 4.278 4.120 0.002 0.000 0.251 166 V C 2.023 178.156 176.094 0.065 0.000 1.068 166 V CA 1.490 63.817 62.300 0.045 0.000 1.090 166 V CB -0.543 31.399 31.823 0.198 0.000 0.710 166 V HN 0.190 nan 8.190 nan 0.000 0.467 167 A N 0.187 123.060 122.820 0.088 0.000 1.877 167 A HA 0.002 4.323 4.320 0.002 0.000 0.216 167 A C 1.322 178.877 177.584 -0.048 0.000 1.186 167 A CA 1.366 53.459 52.037 0.093 0.000 0.620 167 A CB -0.746 18.373 19.000 0.199 0.000 0.822 167 A HN 0.665 nan 8.150 nan 0.000 0.443 171 Q N -0.363 119.254 119.800 -0.305 0.000 2.204 171 Q HA 0.295 4.636 4.340 0.002 0.000 0.198 171 Q C 1.378 177.172 176.000 -0.343 0.000 0.946 171 Q CA 1.606 57.205 55.803 -0.339 0.000 0.859 171 Q CB -0.035 28.483 28.738 -0.365 0.000 0.946 171 Q HN 0.514 nan 8.270 nan 0.000 0.474 172 K N -0.809 119.306 120.400 -0.475 0.000 2.658 172 K HA 0.212 4.533 4.320 0.002 0.000 0.202 172 K C 1.723 178.192 176.600 -0.219 0.000 1.563 172 K CA 0.420 56.456 56.287 -0.417 0.000 1.129 172 K CB 0.500 32.592 32.500 -0.680 0.000 1.507 172 K HN 0.177 nan 8.250 nan 0.000 0.581 173 G N 1.064 109.696 108.800 -0.280 0.000 2.511 173 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 173 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 173 G C 1.372 176.333 174.900 0.102 0.000 1.133 173 G CA 0.486 45.625 45.100 0.066 0.000 0.792 173 G HN 0.055 nan 8.290 nan 0.000 0.539 174 Q N 1.230 121.034 119.800 0.008 0.000 2.029 174 Q HA -0.078 4.263 4.340 0.002 0.000 0.209 174 Q C 2.571 178.525 176.000 -0.077 0.000 0.999 174 Q CA 2.409 58.200 55.803 -0.020 0.000 0.857 174 Q CB -1.212 27.494 28.738 -0.053 0.000 0.926 174 Q HN 0.308 nan 8.270 nan 0.000 0.415 175 G N -1.593 107.077 108.800 -0.218 0.000 2.446 175 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 175 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 175 G C 0.846 175.453 174.900 -0.489 0.000 1.168 175 G CA 1.246 46.011 45.100 -0.558 0.000 0.771 175 G HN 0.533 nan 8.290 nan 0.000 0.551 176 Y N -1.456 118.855 120.300 0.017 0.000 2.462 176 Y HA 0.510 5.061 4.550 0.002 0.000 0.253 176 Y C 0.515 176.450 175.900 0.059 0.000 1.095 176 Y CA -0.749 57.370 58.100 0.032 0.000 1.283 176 Y CB 0.432 38.907 38.460 0.025 0.000 1.138 176 Y HN -0.018 nan 8.280 nan 0.000 0.522 177 L N -0.613 120.740 121.223 0.217 0.000 2.286 177 L HA 0.677 5.018 4.340 0.002 0.000 0.265 177 L C -0.702 176.261 176.870 0.156 0.000 1.012 177 L CA -1.528 53.427 54.840 0.192 0.000 0.818 177 L CB 2.173 44.377 42.059 0.242 0.000 1.337 177 L HN -0.309 nan 8.230 nan 0.000 0.438 178 V N 0.287 120.302 119.914 0.167 0.000 2.638 178 V HA 0.331 4.453 4.120 0.002 0.000 0.306 178 V C -0.747 175.488 176.094 0.236 0.000 1.052 178 V CA -0.714 61.686 62.300 0.168 0.000 0.885 178 V CB 1.781 33.675 31.823 0.118 0.000 0.999 178 V HN 0.715 nan 8.190 nan 0.000 0.424 179 H N 5.990 125.132 119.070 0.120 0.000 2.594 179 H HA 0.474 5.031 4.556 0.002 0.000 0.304 179 H C -0.895 174.499 175.328 0.110 0.000 1.068 179 H CA -0.833 55.294 56.048 0.132 0.000 1.308 179 H CB 1.004 30.850 29.762 0.141 0.000 1.409 179 H HN 0.502 nan 8.280 nan 0.000 0.460 180 L N 6.706 127.966 121.223 0.062 0.000 2.315 180 L HA 0.077 4.419 4.340 0.002 0.000 0.278 180 L C 0.866 177.629 176.870 -0.179 0.000 1.088 180 L CA -0.546 54.270 54.840 -0.041 0.000 0.899 180 L CB 0.612 42.714 42.059 0.072 0.000 1.277 180 L HN 0.761 nan 8.230 nan 0.000 0.431 181 D N -0.195 119.967 120.400 -0.396 0.000 2.347 181 D HA -0.071 4.570 4.640 0.002 0.000 0.213 181 D C 0.571 176.805 176.300 -0.110 0.000 0.985 181 D CA -0.042 53.689 54.000 -0.448 0.000 0.879 181 D CB -0.164 40.332 40.800 -0.506 0.000 0.919 181 D HN 0.270 nan 8.370 nan 0.000 0.526 182 T N 1.592 116.111 114.554 -0.060 0.000 2.765 182 T HA -0.004 4.347 4.350 0.002 0.000 0.275 182 T C 0.442 175.142 174.700 0.001 0.000 1.007 182 T CA 0.281 62.375 62.100 -0.009 0.000 1.175 182 T CB 0.336 69.213 68.868 0.016 0.000 0.993 182 T HN 0.225 nan 8.240 nan 0.000 0.510 183 S N 3.290 118.994 115.700 0.006 0.000 2.564 183 S HA 0.245 4.717 4.470 0.002 0.000 0.278 183 S C 0.915 175.494 174.600 -0.035 0.000 1.333 183 S CA -0.787 57.413 58.200 0.000 0.000 1.048 183 S CB 0.217 63.426 63.200 0.014 0.000 0.900 183 S HN 0.616 nan 8.310 nan 0.000 0.505 184 L N 3.267 124.443 121.223 -0.079 0.000 2.817 184 L HA 0.296 4.638 4.340 0.002 0.000 0.248 184 L C 0.609 177.399 176.870 -0.134 0.000 1.133 184 L CA -0.207 54.537 54.840 -0.159 0.000 0.935 184 L CB 0.155 42.037 42.059 -0.296 0.000 1.266 184 L HN 0.839 nan 8.230 nan 0.000 0.535 185 T N -4.089 110.415 114.554 -0.084 0.000 2.883 185 T HA 0.390 4.742 4.350 0.002 0.000 0.301 185 T C -1.487 173.211 174.700 -0.004 0.000 1.158 185 T CA -0.539 61.526 62.100 -0.058 0.000 1.007 185 T CB 2.084 70.891 68.868 -0.101 0.000 1.186 185 T HN -0.020 nan 8.240 nan 0.000 0.499 186 Y N 1.179 121.423 120.300 -0.093 0.000 2.417 186 Y HA 0.521 5.072 4.550 0.002 0.000 0.336 186 Y C -0.363 175.473 175.900 -0.106 0.000 0.961 186 Y CA -0.675 57.372 58.100 -0.088 0.000 1.215 186 Y CB 0.769 39.183 38.460 -0.078 0.000 1.120 186 Y HN 0.715 nan 8.280 nan 0.000 0.499 187 E N 9.121 129.011 120.200 -0.518 0.000 2.331 187 E HA 0.246 4.597 4.350 0.002 0.000 0.243 187 E C -2.864 173.427 176.600 -0.515 0.000 0.925 187 E CA -2.148 54.003 56.400 -0.415 0.000 0.760 187 E CB 1.503 31.036 29.700 -0.278 0.000 1.254 187 E HN 0.444 nan 8.360 nan 0.000 0.419 188 P HA 0.194 nan 4.420 nan 0.000 0.279 188 P C -0.749 176.334 177.300 -0.362 0.000 1.239 188 P CA -0.606 62.230 63.100 -0.440 0.000 0.789 188 P CB 0.978 32.472 31.700 -0.344 0.000 0.933 189 L N 2.809 123.815 121.223 -0.362 0.000 2.307 189 L HA 0.732 5.074 4.340 0.002 0.000 0.284 189 L C 1.039 177.734 176.870 -0.291 0.000 1.023 189 L CA -0.221 54.427 54.840 -0.320 0.000 0.810 189 L CB 0.687 42.515 42.059 -0.386 0.000 1.231 189 L HN 0.535 nan 8.230 nan 0.000 0.423 190 G N 0.881 109.653 108.800 -0.046 0.000 2.658 190 G HA2 0.582 4.543 3.960 0.002 0.000 0.292 190 G HA3 0.582 4.543 3.960 0.002 0.000 0.292 190 G C -1.660 173.482 174.900 0.404 0.000 1.320 190 G CA -0.539 44.622 45.100 0.102 0.000 0.933 190 G HN 0.326 nan 8.290 nan 0.000 0.476 191 W N 0.196 121.748 121.300 0.419 0.000 2.261 191 W HA 0.616 5.278 4.660 0.002 0.000 0.323 191 W C 0.331 176.929 176.519 0.131 0.000 1.243 191 W CA -1.136 56.340 57.345 0.219 0.000 1.210 191 W CB 0.691 30.184 29.460 0.055 0.000 1.149 191 W HN 0.626 nan 8.180 nan 0.000 0.562 192 A N 4.362 127.277 122.820 0.158 0.000 2.325 192 A HA 0.942 5.263 4.320 0.002 0.000 0.333 192 A C -0.730 176.823 177.584 -0.051 0.000 1.155 192 A CA -0.675 51.225 52.037 -0.228 0.000 0.814 192 A CB 1.112 19.785 19.000 -0.546 0.000 1.206 192 A HN 0.640 nan 8.150 nan 0.000 0.482 193 I N -1.458 119.069 120.570 -0.072 0.000 3.102 193 I HA 0.594 4.765 4.170 0.002 0.000 0.310 193 I C -0.414 175.712 176.117 0.015 0.000 1.246 193 I CA -1.173 60.163 61.300 0.060 0.000 0.979 193 I CB 2.134 40.236 38.000 0.169 0.000 1.267 193 I HN 0.734 nan 8.210 nan 0.000 0.451 194 K N 2.324 122.753 120.400 0.048 0.000 2.154 194 K HA 0.463 4.784 4.320 0.002 0.000 0.264 194 K C -0.551 176.065 176.600 0.025 0.000 1.008 194 K CA -0.710 55.580 56.287 0.006 0.000 0.937 194 K CB 1.078 33.569 32.500 -0.015 0.000 1.002 194 K HN 0.589 nan 8.250 nan 0.000 0.469 195 K N 0.096 120.500 120.400 0.007 0.000 2.229 195 K HA 0.099 4.421 4.320 0.002 0.000 0.250 195 K C 0.781 177.398 176.600 0.028 0.000 1.016 195 K CA 1.096 57.396 56.287 0.021 0.000 0.866 195 K CB -0.030 32.477 32.500 0.012 0.000 1.028 195 K HN 0.935 nan 8.250 nan 0.000 0.514 196 G N 0.765 109.585 108.800 0.034 0.000 2.143 196 G HA2 -0.235 3.726 3.960 0.002 0.000 0.248 196 G HA3 -0.235 3.726 3.960 0.002 0.000 0.248 196 G C -0.520 174.404 174.900 0.041 0.000 0.991 196 G CA 0.404 45.522 45.100 0.030 0.000 0.689 196 G HN 0.633 nan 8.290 nan 0.000 0.522 197 D N -0.280 120.161 120.400 0.068 0.000 2.443 197 D HA 0.439 5.080 4.640 0.002 0.000 0.281 197 D C -0.477 175.910 176.300 0.146 0.000 1.210 197 D CA -1.447 52.612 54.000 0.098 0.000 0.875 197 D CB 1.111 41.972 40.800 0.101 0.000 1.125 197 D HN 0.118 nan 8.370 nan 0.000 0.503 198 P HA -0.031 nan 4.420 nan 0.000 0.221 198 P C 0.613 178.013 177.300 0.165 0.000 1.150 198 P CA 0.565 63.740 63.100 0.125 0.000 0.800 198 P CB 0.662 32.417 31.700 0.092 0.000 0.787 199 D N -0.795 119.706 120.400 0.170 0.000 2.178 199 D HA -0.132 4.510 4.640 0.002 0.000 0.201 199 D C 1.666 178.163 176.300 0.328 0.000 0.980 199 D CA 0.749 54.872 54.000 0.205 0.000 0.842 199 D CB -0.806 40.082 40.800 0.146 0.000 0.948 199 D HN 0.082 nan 8.370 nan 0.000 0.472 200 F N 1.382 121.400 119.950 0.113 0.000 2.128 200 F HA -0.006 4.523 4.527 0.002 0.000 0.295 200 F C 2.170 178.107 175.800 0.228 0.000 1.100 200 F CA 0.612 58.692 58.000 0.133 0.000 1.260 200 F CB -0.759 38.279 39.000 0.063 0.000 1.009 200 F HN -0.117 nan 8.300 nan 0.000 0.476 201 L N 0.051 121.427 121.223 0.255 0.000 2.012 201 L HA -0.318 4.024 4.340 0.002 0.000 0.210 201 L C 2.536 179.500 176.870 0.157 0.000 1.073 201 L CA 1.818 56.738 54.840 0.133 0.000 0.748 201 L CB -0.868 41.259 42.059 0.113 0.000 0.891 201 L HN 0.267 nan 8.230 nan 0.000 0.431 202 N N -0.464 118.355 118.700 0.199 0.000 2.021 202 N HA -0.303 4.439 4.740 0.002 0.000 0.198 202 N C 1.859 177.557 175.510 0.314 0.000 1.041 202 N CA 2.366 55.543 53.050 0.212 0.000 0.862 202 N CB -0.303 38.344 38.487 0.267 0.000 1.048 202 N HN 0.375 nan 8.380 nan 0.000 0.427 203 W N 1.086 122.523 121.300 0.227 0.000 2.335 203 W HA -0.150 4.511 4.660 0.002 0.000 0.311 203 W C 2.225 178.877 176.519 0.221 0.000 1.213 203 W CA 0.643 58.136 57.345 0.247 0.000 1.274 203 W CB -0.400 29.206 29.460 0.243 0.000 1.148 203 W HN 0.122 nan 8.180 nan 0.000 0.498 204 L N 1.131 122.642 121.223 0.479 0.000 2.017 204 L HA -0.272 4.070 4.340 0.002 0.000 0.208 204 L C 2.156 179.241 176.870 0.357 0.000 1.073 204 L CA 1.849 56.953 54.840 0.440 0.000 0.745 204 L CB -1.651 40.537 42.059 0.215 0.000 0.894 204 L HN 0.048 nan 8.230 nan 0.000 0.432 205 N N -1.230 117.550 118.700 0.133 0.000 2.058 205 N HA -0.195 4.547 4.740 0.002 0.000 0.191 205 N C 1.864 177.320 175.510 -0.090 0.000 1.037 205 N CA 1.316 54.345 53.050 -0.035 0.000 0.848 205 N CB -0.346 38.033 38.487 -0.180 0.000 1.021 205 N HN 0.447 nan 8.380 nan 0.000 0.422 206 H N -0.263 118.806 119.070 -0.002 0.000 2.319 206 H HA -0.122 4.435 4.556 0.002 0.000 0.299 206 H C 1.911 177.174 175.328 -0.109 0.000 1.092 206 H CA 1.004 57.011 56.048 -0.067 0.000 1.302 206 H CB -0.835 28.863 29.762 -0.105 0.000 1.373 206 H HN 0.256 nan 8.280 nan 0.000 0.497 207 F N 1.434 121.237 119.950 -0.245 0.000 2.307 207 F HA -0.159 4.369 4.527 0.002 0.000 0.301 207 F C 2.159 177.950 175.800 -0.014 0.000 1.076 207 F CA 0.539 58.354 58.000 -0.307 0.000 1.383 207 F CB -0.234 38.352 39.000 -0.691 0.000 1.055 207 F HN 0.022 nan 8.300 nan 0.000 0.526 208 L N 0.778 121.938 121.223 -0.104 0.000 2.084 208 L HA 0.176 4.517 4.340 0.002 0.000 0.202 208 L C 2.601 179.357 176.870 -0.190 0.000 1.074 208 L CA 1.895 56.642 54.840 -0.155 0.000 0.757 208 L CB -1.513 40.511 42.059 -0.059 0.000 0.918 208 L HN 0.079 nan 8.230 nan 0.000 0.444 209 A N -0.762 121.996 122.820 -0.103 0.000 1.903 209 A HA -0.307 4.014 4.320 0.002 0.000 0.219 209 A C 2.211 179.797 177.584 0.003 0.000 1.191 209 A CA 2.079 54.099 52.037 -0.028 0.000 0.638 209 A CB -0.809 18.234 19.000 0.071 0.000 0.823 209 A HN 0.636 nan 8.150 nan 0.000 0.451 210 Q N -0.263 119.521 119.800 -0.027 0.000 1.967 210 Q HA -0.233 4.109 4.340 0.002 0.000 0.210 210 Q C 2.300 178.264 176.000 -0.060 0.000 1.005 210 Q CA 2.140 57.931 55.803 -0.021 0.000 0.862 210 Q CB -0.665 28.048 28.738 -0.042 0.000 0.939 210 Q HN 0.931 nan 8.270 nan 0.000 0.417 211 I N -1.540 118.923 120.570 -0.178 0.000 2.335 211 I HA -0.260 3.911 4.170 0.002 0.000 0.251 211 I C 1.776 177.874 176.117 -0.032 0.000 1.129 211 I CA 1.648 62.891 61.300 -0.095 0.000 1.402 211 I CB -0.416 37.493 38.000 -0.152 0.000 1.069 211 I HN 0.052 nan 8.210 nan 0.000 0.424 212 K N 0.118 120.403 120.400 -0.193 0.000 2.362 212 K HA -0.116 4.206 4.320 0.002 0.000 0.200 212 K C 1.130 177.481 176.600 -0.415 0.000 1.046 212 K CA 1.415 57.472 56.287 -0.384 0.000 0.952 212 K CB -0.200 31.922 32.500 -0.630 0.000 0.753 212 K HN 0.640 nan 8.250 nan 0.000 0.466 213 H N -1.434 117.611 119.070 -0.041 0.000 2.893 213 H HA 0.079 4.637 4.556 0.002 0.000 0.270 213 H C 0.801 176.132 175.328 0.005 0.000 1.095 213 H CA -0.212 55.824 56.048 -0.020 0.000 1.186 213 H CB 0.656 30.401 29.762 -0.029 0.000 1.562 213 H HN 0.014 nan 8.280 nan 0.000 0.536 214 D N -0.030 120.429 120.400 0.098 0.000 2.269 214 D HA -0.014 4.627 4.640 0.002 0.000 0.208 214 D C 1.995 178.345 176.300 0.082 0.000 0.963 214 D CA 1.297 55.345 54.000 0.079 0.000 0.864 214 D CB -0.026 40.812 40.800 0.063 0.000 0.936 214 D HN 0.577 nan 8.370 nan 0.000 0.505 215 G N -0.438 108.417 108.800 0.091 0.000 2.205 215 G HA2 -0.358 3.603 3.960 0.002 0.000 0.261 215 G HA3 -0.358 3.603 3.960 0.002 0.000 0.261 215 G C 1.462 176.437 174.900 0.125 0.000 0.980 215 G CA 0.971 46.132 45.100 0.103 0.000 0.632 215 G HN 0.373 nan 8.290 nan 0.000 0.533 216 S N -0.634 115.141 115.700 0.125 0.000 2.357 216 S HA -0.033 4.439 4.470 0.002 0.000 0.221 216 S C 1.780 176.485 174.600 0.176 0.000 1.031 216 S CA 1.525 59.802 58.200 0.128 0.000 0.982 216 S CB -0.433 62.828 63.200 0.101 0.000 0.853 216 S HN 0.672 nan 8.310 nan 0.000 0.458 217 Y N 2.715 123.068 120.300 0.089 0.000 2.128 217 Y HA -0.220 4.331 4.550 0.002 0.000 0.284 217 Y C 1.827 177.894 175.900 0.278 0.000 1.154 217 Y CA 1.850 60.053 58.100 0.170 0.000 1.149 217 Y CB -0.356 38.162 38.460 0.096 0.000 0.976 217 Y HN 0.130 nan 8.280 nan 0.000 0.505 218 D N 0.021 120.657 120.400 0.393 0.000 2.178 218 D HA -0.144 4.497 4.640 0.002 0.000 0.202 218 D C 1.964 178.412 176.300 0.246 0.000 0.974 218 D CA 1.400 55.587 54.000 0.313 0.000 0.841 218 D CB -0.168 40.757 40.800 0.209 0.000 0.953 218 D HN 0.571 nan 8.370 nan 0.000 0.478 219 E N 0.171 120.486 120.200 0.191 0.000 2.031 219 E HA -0.109 4.242 4.350 0.002 0.000 0.193 219 E C 2.343 179.050 176.600 0.177 0.000 0.994 219 E CA 0.549 57.040 56.400 0.151 0.000 0.800 219 E CB -0.099 29.670 29.700 0.115 0.000 0.752 219 E HN 0.270 nan 8.360 nan 0.000 0.447 220 L N 0.001 121.361 121.223 0.228 0.000 2.083 220 L HA -0.201 4.140 4.340 0.002 0.000 0.209 220 L C 2.544 179.702 176.870 0.480 0.000 1.083 220 L CA 1.150 56.212 54.840 0.370 0.000 0.752 220 L CB -0.480 41.795 42.059 0.360 0.000 0.899 220 L HN 0.216 nan 8.230 nan 0.000 0.433 221 Y N 0.890 121.343 120.300 0.256 0.000 2.293 221 Y HA -0.246 4.306 4.550 0.002 0.000 0.291 221 Y C 2.522 178.535 175.900 0.189 0.000 1.137 221 Y CA 1.512 59.695 58.100 0.138 0.000 1.202 221 Y CB 0.156 38.591 38.460 -0.041 0.000 0.990 221 Y HN 0.104 nan 8.280 nan 0.000 0.537 222 E N 0.368 120.722 120.200 0.256 0.000 2.107 222 E HA -0.163 4.188 4.350 0.002 0.000 0.191 222 E C 2.283 178.877 176.600 -0.009 0.000 0.982 222 E CA 1.142 57.630 56.400 0.148 0.000 0.809 222 E CB -0.178 29.605 29.700 0.139 0.000 0.756 222 E HN 0.409 nan 8.360 nan 0.000 0.459 223 R N -1.315 119.137 120.500 -0.079 0.000 2.081 223 R HA -0.121 4.221 4.340 0.002 0.000 0.235 223 R C 1.358 177.329 176.300 -0.547 0.000 1.131 223 R CA 1.824 57.725 56.100 -0.332 0.000 0.960 223 R CB -0.260 29.769 30.300 -0.451 0.000 0.856 223 R HN 0.243 nan 8.270 nan 0.000 0.436 224 W N -2.183 118.866 121.300 -0.417 0.000 3.013 224 W HA 0.253 4.914 4.660 0.002 0.000 0.280 224 W C 0.713 176.657 176.519 -0.960 0.000 1.249 224 W CA -0.499 56.287 57.345 -0.932 0.000 1.577 224 W CB 0.488 29.180 29.460 -1.280 0.000 1.057 224 W HN 0.001 nan 8.180 nan 0.000 0.613 225 F N -3.202 116.547 119.950 -0.334 0.000 2.789 225 F HA 0.234 4.762 4.527 0.002 0.000 0.320 225 F C 1.521 177.217 175.800 -0.174 0.000 1.079 225 F CA 0.172 57.936 58.000 -0.393 0.000 1.205 225 F CB -0.188 38.196 39.000 -1.028 0.000 1.046 225 F HN -0.336 nan 8.300 nan 0.000 0.586 226 V N -1.502 118.440 119.914 0.047 0.000 2.996 226 V HA 0.095 4.216 4.120 0.002 0.000 0.235 226 V C 0.542 176.668 176.094 0.053 0.000 1.205 226 V CA 0.366 62.713 62.300 0.079 0.000 1.225 226 V CB 0.292 32.179 31.823 0.105 0.000 0.995 226 V HN 0.033 nan 8.190 nan 0.000 0.484 227 D N 0.161 120.581 120.400 0.033 0.000 2.344 227 D HA 0.120 4.762 4.640 0.002 0.000 0.244 227 D C 0.578 176.883 176.300 0.007 0.000 1.134 227 D CA 0.919 54.921 54.000 0.004 0.000 0.930 227 D CB 1.976 42.755 40.800 -0.035 0.000 1.175 227 D HN 0.419 nan 8.370 nan 0.000 0.437 228 T N -1.086 113.404 114.554 -0.107 0.000 3.058 228 T HA 0.100 4.452 4.350 0.002 0.000 0.278 228 T C 1.470 175.965 174.700 -0.343 0.000 0.974 228 T CA -0.434 61.495 62.100 -0.284 0.000 0.893 228 T CB 0.517 69.252 68.868 -0.220 0.000 1.138 228 T HN 0.336 nan 8.240 nan 0.000 0.529 229 K N 1.444 121.722 120.400 -0.204 0.000 2.032 229 K HA -0.131 4.190 4.320 0.002 0.000 0.209 229 K C 2.240 178.729 176.600 -0.185 0.000 1.048 229 K CA 2.013 58.200 56.287 -0.168 0.000 0.927 229 K CB -0.350 32.084 32.500 -0.110 0.000 0.712 229 K HN 0.704 nan 8.250 nan 0.000 0.441 230 W N 1.187 122.329 121.300 -0.263 0.000 2.321 230 W HA -0.253 4.408 4.660 0.002 0.000 0.285 230 W C 1.117 177.578 176.519 -0.096 0.000 1.213 230 W CA 0.479 57.667 57.345 -0.263 0.000 1.205 230 W CB -0.968 28.160 29.460 -0.554 0.000 1.134 230 W HN 0.037 nan 8.180 nan 0.000 0.549 231 L N 1.358 122.152 121.223 -0.715 0.000 2.127 231 L HA -0.139 4.202 4.340 0.002 0.000 0.211 231 L C 1.766 178.471 176.870 -0.276 0.000 1.089 231 L CA 1.601 56.020 54.840 -0.702 0.000 0.757 231 L CB -0.843 40.747 42.059 -0.782 0.000 0.899 231 L HN -0.103 nan 8.230 nan 0.000 0.434 232 E N 1.379 121.472 120.200 -0.178 0.000 1.775 232 E HA 0.017 4.368 4.350 0.002 0.000 0.266 232 E C 0.155 176.754 176.600 -0.002 0.000 1.191 232 E CA -0.233 56.118 56.400 -0.082 0.000 1.048 232 E CB 0.190 29.847 29.700 -0.073 0.000 1.081 232 E HN 0.068 nan 8.360 nan 0.000 0.434 233 K N 0.000 120.427 120.400 0.045 0.000 2.780 233 K HA 0.000 4.321 4.320 0.002 0.000 0.191 233 K CA 0.000 56.363 56.287 0.126 0.000 0.838 233 K CB 0.000 32.555 32.500 0.092 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543