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 3p4q_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGScGMMVN NVPKLAcKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 E N 2.427 122.610 120.200 -0.028 0.000 2.414 2 E HA 0.328 4.677 4.350 -0.002 0.000 0.263 2 E C 0.459 177.027 176.600 -0.054 0.000 1.000 2 E CA 0.099 56.481 56.400 -0.030 0.000 0.914 2 E CB 0.397 30.088 29.700 -0.015 0.000 0.948 2 E HN 0.627 nan 8.360 nan 0.000 0.444 3 M N 4.101 123.661 119.600 -0.066 0.000 2.249 3 M HA 0.014 4.493 4.480 -0.002 0.000 0.340 3 M C 0.062 176.277 176.300 -0.141 0.000 1.166 3 M CA 0.103 55.336 55.300 -0.112 0.000 1.115 3 M CB 0.491 33.026 32.600 -0.108 0.000 1.606 3 M HN 0.359 nan 8.290 nan 0.000 0.448 4 K N 3.318 123.559 120.400 -0.264 0.000 2.469 4 K HA -0.007 4.312 4.320 -0.002 0.000 0.274 4 K C -0.668 175.822 176.600 -0.183 0.000 0.983 4 K CA 0.320 56.397 56.287 -0.349 0.000 0.974 4 K CB -0.207 31.828 32.500 -0.774 0.000 0.913 4 K HN 0.797 nan 8.250 nan 0.000 0.493 5 N N 0.865 119.639 118.700 0.123 0.000 2.397 5 N HA 0.418 5.157 4.740 -0.002 0.000 0.291 5 N C -1.425 174.301 175.510 0.361 0.000 1.065 5 N CA -0.901 52.340 53.050 0.319 0.000 0.884 5 N CB 1.269 39.846 38.487 0.149 0.000 1.551 5 N HN 0.269 nan 8.380 nan 0.000 0.487 6 L N 0.698 122.081 121.223 0.266 0.000 2.334 6 L HA 0.555 4.894 4.340 -0.002 0.000 0.276 6 L C -0.268 176.607 176.870 0.009 0.000 1.014 6 L CA -0.650 54.213 54.840 0.039 0.000 0.815 6 L CB 1.550 43.435 42.059 -0.291 0.000 1.268 6 L HN 0.654 nan 8.230 nan 0.000 0.428 7 K N 4.095 124.492 120.400 -0.005 0.000 2.339 7 K HA 0.526 4.845 4.320 -0.002 0.000 0.286 7 K C -1.247 175.330 176.600 -0.037 0.000 1.050 7 K CA 0.036 56.310 56.287 -0.021 0.000 0.956 7 K CB 0.330 32.784 32.500 -0.076 0.000 0.990 7 K HN 0.648 nan 8.250 nan 0.000 0.475 8 I N 2.846 123.426 120.570 0.018 0.000 2.582 8 I HA 0.203 4.372 4.170 -0.002 0.000 0.292 8 I C -0.551 175.642 176.117 0.127 0.000 1.066 8 I CA -0.726 60.595 61.300 0.036 0.000 1.053 8 I CB 2.102 40.129 38.000 0.044 0.000 1.241 8 I HN 0.608 nan 8.210 nan 0.000 0.421 9 E N 5.491 125.766 120.200 0.124 0.000 2.156 9 E HA 0.599 4.948 4.350 -0.002 0.000 0.279 9 E C -1.688 174.969 176.600 0.095 0.000 0.965 9 E CA -0.558 55.983 56.400 0.235 0.000 0.789 9 E CB 1.614 31.454 29.700 0.234 0.000 1.098 9 E HN 0.389 nan 8.360 nan 0.000 0.397 10 V N 4.989 124.926 119.914 0.038 0.000 2.482 10 V HA 0.185 4.304 4.120 -0.002 0.000 0.295 10 V C -0.185 175.895 176.094 -0.023 0.000 1.026 10 V CA -0.979 61.344 62.300 0.038 0.000 0.856 10 V CB 1.670 33.588 31.823 0.159 0.000 1.001 10 V HN 0.521 nan 8.190 nan 0.000 0.424 11 V N 6.501 126.409 119.914 -0.011 0.000 2.479 11 V HA 0.321 4.440 4.120 -0.002 0.000 0.281 11 V C 0.514 176.587 176.094 -0.035 0.000 1.031 11 V CA -0.001 62.278 62.300 -0.036 0.000 1.038 11 V CB 0.355 32.170 31.823 -0.013 0.000 0.981 11 V HN 0.765 nan 8.190 nan 0.000 0.478 12 R N 4.302 124.727 120.500 -0.125 0.000 2.599 12 R HA 0.560 4.899 4.340 -0.002 0.000 0.295 12 R C -1.569 174.642 176.300 -0.149 0.000 0.963 12 R CA -0.835 55.179 56.100 -0.144 0.000 0.883 12 R CB 2.572 32.745 30.300 -0.213 0.000 1.171 12 R HN 0.681 nan 8.270 nan 0.000 0.450 13 Y N 2.128 122.341 120.300 -0.144 0.000 2.330 13 Y HA 0.255 4.804 4.550 -0.002 0.000 0.324 13 Y C -1.525 174.377 175.900 0.002 0.000 1.093 13 Y CA -0.929 57.143 58.100 -0.047 0.000 1.103 13 Y CB 1.419 39.875 38.460 -0.007 0.000 1.183 13 Y HN 0.496 nan 8.280 nan 0.000 0.433 14 N N 8.374 126.879 118.700 -0.326 0.000 2.444 14 N HA 0.346 5.085 4.740 -0.002 0.000 0.262 14 N C -2.165 173.024 175.510 -0.535 0.000 0.974 14 N CA -2.370 50.483 53.050 -0.328 0.000 0.933 14 N CB 2.251 40.673 38.487 -0.107 0.000 1.137 14 N HN 0.423 nan 8.380 nan 0.000 0.498 15 P HA -0.072 nan 4.420 nan 0.000 0.228 15 P C 0.235 177.419 177.300 -0.194 0.000 1.151 15 P CA 1.185 64.038 63.100 -0.411 0.000 0.770 15 P CB 0.734 32.305 31.700 -0.215 0.000 0.786 16 E N -0.741 119.367 120.200 -0.152 0.000 2.256 16 E HA 0.048 4.397 4.350 -0.002 0.000 0.198 16 E C 2.074 178.636 176.600 -0.063 0.000 0.908 16 E CA 0.601 56.952 56.400 -0.081 0.000 0.915 16 E CB -0.447 29.216 29.700 -0.061 0.000 0.890 16 E HN 0.139 nan 8.360 nan 0.000 0.484 17 V N 1.661 121.534 119.914 -0.068 0.000 2.575 17 V HA -0.004 4.115 4.120 -0.002 0.000 0.242 17 V C 0.332 176.414 176.094 -0.021 0.000 1.045 17 V CA 0.839 63.118 62.300 -0.034 0.000 1.065 17 V CB -0.134 31.681 31.823 -0.013 0.000 0.717 17 V HN 0.028 nan 8.190 nan 0.000 0.467 18 D N 0.776 121.163 120.400 -0.022 0.000 2.177 18 D HA 0.341 4.980 4.640 -0.002 0.000 0.247 18 D C 1.102 177.439 176.300 0.062 0.000 1.063 18 D CA 0.419 54.449 54.000 0.051 0.000 0.867 18 D CB 1.944 42.874 40.800 0.216 0.000 1.168 18 D HN 0.313 nan 8.370 nan 0.000 0.445 19 T N -1.523 113.095 114.554 0.108 0.000 3.040 19 T HA 0.403 4.752 4.350 -0.002 0.000 0.252 19 T C 0.647 175.486 174.700 0.230 0.000 1.064 19 T CA -0.162 62.023 62.100 0.141 0.000 1.110 19 T CB 0.433 69.344 68.868 0.072 0.000 0.921 19 T HN 0.427 nan 8.240 nan 0.000 0.480 20 A N 1.851 124.813 122.820 0.236 0.000 2.427 20 A HA 0.720 5.039 4.320 -0.002 0.000 0.298 20 A C -3.131 174.638 177.584 0.308 0.000 1.036 20 A CA -1.944 50.218 52.037 0.209 0.000 0.701 20 A CB 1.084 20.144 19.000 0.099 0.000 1.250 20 A HN 0.050 nan 8.150 nan 0.000 0.412 21 P HA 0.297 nan 4.420 nan 0.000 0.262 21 P C -0.739 176.682 177.300 0.201 0.000 1.182 21 P CA 0.917 64.143 63.100 0.210 0.000 0.761 21 P CB 0.063 31.733 31.700 -0.050 0.000 0.795 22 H N -1.280 117.827 119.070 0.062 0.000 2.985 22 H HA 0.828 5.383 4.556 -0.002 0.000 0.360 22 H C -1.112 174.192 175.328 -0.039 0.000 1.221 22 H CA -1.126 54.922 56.048 -0.001 0.000 1.121 22 H CB 1.265 31.023 29.762 -0.006 0.000 1.854 22 H HN 0.100 nan 8.280 nan 0.000 0.551 23 S N -0.030 115.601 115.700 -0.115 0.000 2.547 23 S HA 0.740 5.209 4.470 -0.002 0.000 0.281 23 S C -0.919 173.387 174.600 -0.490 0.000 1.118 23 S CA -0.392 57.643 58.200 -0.275 0.000 0.947 23 S CB 1.665 64.741 63.200 -0.207 0.000 1.053 23 S HN 0.962 nan 8.310 nan 0.000 0.482 24 A N 2.012 124.492 122.820 -0.567 0.000 2.299 24 A HA 0.930 5.249 4.320 -0.002 0.000 0.332 24 A C -1.235 175.697 177.584 -1.086 0.000 1.131 24 A CA -0.539 50.995 52.037 -0.839 0.000 0.844 24 A CB 0.407 19.101 19.000 -0.509 0.000 1.251 24 A HN 0.596 nan 8.150 nan 0.000 0.486 25 F N -0.339 119.294 119.950 -0.529 0.000 2.450 25 F HA 0.630 5.156 4.527 -0.001 0.000 0.332 25 F C -0.568 174.894 175.800 -0.562 0.000 1.093 25 F CA -0.371 57.349 58.000 -0.466 0.000 1.003 25 F CB 1.054 39.941 39.000 -0.188 0.000 1.151 25 F HN 0.423 nan 8.300 nan 0.000 0.474 26 Y N 0.365 120.790 120.300 0.208 0.000 2.442 26 Y HA 0.438 4.987 4.550 -0.002 0.000 0.344 26 Y C -0.269 175.716 175.900 0.140 0.000 0.976 26 Y CA -1.352 56.835 58.100 0.145 0.000 1.040 26 Y CB 1.732 40.258 38.460 0.109 0.000 1.228 26 Y HN 0.407 nan 8.280 nan 0.000 0.451 27 E N 2.766 123.147 120.200 0.302 0.000 2.197 27 E HA 0.466 4.815 4.350 -0.002 0.000 0.281 27 E C -1.008 175.743 176.600 0.253 0.000 0.995 27 E CA -0.559 55.972 56.400 0.219 0.000 0.808 27 E CB 2.263 32.068 29.700 0.175 0.000 1.093 27 E HN 0.334 nan 8.360 nan 0.000 0.394 28 V N 4.442 124.464 119.914 0.180 0.000 2.656 28 V HA 0.327 4.446 4.120 -0.002 0.000 0.307 28 V C -2.285 173.842 176.094 0.054 0.000 1.051 28 V CA -2.103 60.256 62.300 0.099 0.000 0.893 28 V CB 2.050 33.923 31.823 0.084 0.000 0.999 28 V HN 0.522 nan 8.190 nan 0.000 0.426 29 P HA 0.254 nan 4.420 nan 0.000 0.271 29 P C -1.493 175.815 177.300 0.013 0.000 1.226 29 P CA 0.172 63.231 63.100 -0.069 0.000 0.765 29 P CB 0.191 31.771 31.700 -0.199 0.000 0.835 30 Y N 1.023 121.270 120.300 -0.089 0.000 2.562 30 Y HA 0.656 5.205 4.550 -0.002 0.000 0.345 30 Y C -0.551 175.328 175.900 -0.034 0.000 1.045 30 Y CA -1.130 56.937 58.100 -0.056 0.000 1.028 30 Y CB 1.316 39.763 38.460 -0.021 0.000 1.297 30 Y HN 0.305 nan 8.280 nan 0.000 0.463 31 D N 1.704 122.071 120.400 -0.055 0.000 2.602 31 D HA 0.549 5.188 4.640 -0.002 0.000 0.228 31 D C 0.683 176.995 176.300 0.020 0.000 1.202 31 D CA -0.307 53.618 54.000 -0.125 0.000 1.084 31 D CB 0.210 40.962 40.800 -0.081 0.000 1.204 31 D HN 0.669 nan 8.370 nan 0.000 0.629 32 A N -1.177 121.642 122.820 -0.003 0.000 2.178 32 A HA 0.162 4.481 4.320 -0.002 0.000 0.211 32 A C 1.594 179.182 177.584 0.007 0.000 1.157 32 A CA 1.492 53.540 52.037 0.018 0.000 0.780 32 A CB -0.876 18.108 19.000 -0.027 0.000 0.828 32 A HN 0.605 nan 8.150 nan 0.000 0.476 33 T N -4.123 110.443 114.554 0.021 0.000 2.971 33 T HA 0.091 4.440 4.350 -0.002 0.000 0.252 33 T C 0.661 175.440 174.700 0.132 0.000 1.022 33 T CA 0.562 62.666 62.100 0.006 0.000 0.980 33 T CB -0.554 68.303 68.868 -0.017 0.000 1.044 33 T HN 0.149 nan 8.240 nan 0.000 0.501 34 T N 4.259 118.904 114.554 0.151 0.000 2.793 34 T HA 0.366 4.715 4.350 -0.002 0.000 0.289 34 T C 0.657 175.492 174.700 0.225 0.000 0.956 34 T CA -0.082 62.112 62.100 0.156 0.000 1.177 34 T CB 0.485 69.436 68.868 0.137 0.000 0.897 34 T HN 0.638 nan 8.240 nan 0.000 0.533 35 S N 3.156 118.955 115.700 0.165 0.000 2.686 35 S HA 0.381 4.850 4.470 -0.002 0.000 0.270 35 S C 1.156 175.698 174.600 -0.096 0.000 1.194 35 S CA -0.969 57.234 58.200 0.005 0.000 0.990 35 S CB 0.665 63.783 63.200 -0.137 0.000 1.029 35 S HN 0.427 nan 8.310 nan 0.000 0.560 36 L N 0.205 121.311 121.223 -0.196 0.000 2.179 36 L HA 0.252 4.591 4.340 -0.002 0.000 0.208 36 L C 2.096 178.818 176.870 -0.246 0.000 1.096 36 L CA 1.273 55.998 54.840 -0.191 0.000 0.779 36 L CB -1.024 40.910 42.059 -0.208 0.000 0.922 36 L HN 0.824 nan 8.230 nan 0.000 0.443 37 L N -0.699 120.350 121.223 -0.290 0.000 2.201 37 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 37 L C 1.742 178.410 176.870 -0.338 0.000 1.105 37 L CA 1.550 56.160 54.840 -0.384 0.000 0.775 37 L CB -0.595 41.243 42.059 -0.368 0.000 0.913 37 L HN 0.257 nan 8.230 nan 0.000 0.440 38 D N -0.562 119.710 120.400 -0.214 0.000 2.183 38 D HA -0.064 4.575 4.640 -0.002 0.000 0.203 38 D C 2.183 178.443 176.300 -0.067 0.000 0.969 38 D CA 1.252 55.174 54.000 -0.130 0.000 0.842 38 D CB -0.046 40.716 40.800 -0.063 0.000 0.957 38 D HN 0.445 nan 8.370 nan 0.000 0.484 39 A N 0.054 122.830 122.820 -0.073 0.000 1.930 39 A HA 0.025 4.344 4.320 -0.002 0.000 0.215 39 A C 2.191 179.800 177.584 0.041 0.000 1.176 39 A CA 0.509 52.547 52.037 0.001 0.000 0.632 39 A CB -0.508 18.480 19.000 -0.020 0.000 0.819 39 A HN 0.163 nan 8.150 nan 0.000 0.445 40 L N -0.666 120.490 121.223 -0.112 0.000 2.072 40 L HA -0.059 4.280 4.340 -0.002 0.000 0.205 40 L C 2.810 179.730 176.870 0.084 0.000 1.079 40 L CA 0.947 55.705 54.840 -0.137 0.000 0.752 40 L CB -0.770 40.891 42.059 -0.665 0.000 0.906 40 L HN 0.476 nan 8.230 nan 0.000 0.436 41 G N -0.737 108.084 108.800 0.035 0.000 2.475 41 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.220 41 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.220 41 G C 1.485 176.474 174.900 0.148 0.000 1.125 41 G CA 0.958 46.151 45.100 0.155 0.000 0.755 41 G HN 0.393 nan 8.290 nan 0.000 0.565 42 Y N 1.232 121.538 120.300 0.009 0.000 2.263 42 Y HA -0.000 4.549 4.550 -0.002 0.000 0.292 42 Y C 2.562 178.462 175.900 0.000 0.000 1.130 42 Y CA 0.732 58.836 58.100 0.006 0.000 1.179 42 Y CB 0.026 38.487 38.460 0.001 0.000 0.998 42 Y HN 0.113 nan 8.280 nan 0.000 0.532 43 I N 0.453 120.993 120.570 -0.050 0.000 2.226 43 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 43 I C 2.224 178.224 176.117 -0.194 0.000 1.100 43 I CA 1.551 62.737 61.300 -0.190 0.000 1.374 43 I CB -1.163 36.776 38.000 -0.102 0.000 1.057 43 I HN 0.169 nan 8.210 nan 0.000 0.413 44 K N 1.394 121.768 120.400 -0.045 0.000 2.097 44 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 44 K C 1.602 178.150 176.600 -0.086 0.000 1.049 44 K CA 1.413 57.676 56.287 -0.040 0.000 0.933 44 K CB -0.084 32.444 32.500 0.046 0.000 0.717 44 K HN 0.223 nan 8.250 nan 0.000 0.442 45 D N -0.534 119.800 120.400 -0.110 0.000 2.103 45 D HA -0.060 4.579 4.640 -0.002 0.000 0.199 45 D C 1.295 177.480 176.300 -0.191 0.000 0.978 45 D CA 1.178 55.108 54.000 -0.117 0.000 0.829 45 D CB 0.031 40.789 40.800 -0.071 0.000 0.981 45 D HN 0.332 nan 8.370 nan 0.000 0.464 46 N N -0.815 117.669 118.700 -0.359 0.000 2.594 46 N HA 0.147 4.886 4.740 -0.002 0.000 0.237 46 N C 1.924 177.263 175.510 -0.285 0.000 1.057 46 N CA -0.061 52.790 53.050 -0.332 0.000 0.883 46 N CB 0.874 39.104 38.487 -0.428 0.000 1.538 46 N HN 0.007 nan 8.380 nan 0.000 0.451 47 L N 1.160 122.158 121.223 -0.376 0.000 2.072 47 L HA 0.147 4.486 4.340 -0.002 0.000 0.205 47 L C 0.731 177.439 176.870 -0.271 0.000 1.079 47 L CA 0.548 55.205 54.840 -0.304 0.000 0.752 47 L CB -0.085 41.725 42.059 -0.415 0.000 0.906 47 L HN 0.089 nan 8.230 nan 0.000 0.436 48 A N -1.525 121.133 122.820 -0.270 0.000 2.594 48 A HA 0.559 4.878 4.320 -0.002 0.000 0.296 48 A C -2.539 174.960 177.584 -0.142 0.000 1.056 48 A CA -0.595 51.332 52.037 -0.184 0.000 0.693 48 A CB 0.836 19.717 19.000 -0.198 0.000 1.278 48 A HN -0.145 nan 8.150 nan 0.000 0.408 49 P HA 0.224 nan 4.420 nan 0.000 0.276 49 P C -0.311 176.945 177.300 -0.073 0.000 1.585 49 P CA 0.303 63.355 63.100 -0.080 0.000 1.162 49 P CB 0.316 31.977 31.700 -0.064 0.000 1.556 50 D N -1.659 118.699 120.400 -0.069 0.000 2.389 50 D HA 0.028 4.667 4.640 -0.002 0.000 0.206 50 D C 0.645 176.913 176.300 -0.053 0.000 1.055 50 D CA -0.121 53.846 54.000 -0.055 0.000 0.856 50 D CB -0.349 40.429 40.800 -0.036 0.000 0.957 50 D HN 0.140 nan 8.370 nan 0.000 0.509 51 L N 0.852 122.043 121.223 -0.053 0.000 2.439 51 L HA 0.344 4.683 4.340 -0.002 0.000 0.269 51 L C -0.665 176.137 176.870 -0.113 0.000 1.179 51 L CA 0.038 54.867 54.840 -0.020 0.000 0.828 51 L CB 0.857 42.948 42.059 0.053 0.000 1.106 51 L HN -0.058 nan 8.230 nan 0.000 0.467 52 S N 2.985 118.633 115.700 -0.087 0.000 2.547 52 S HA 0.701 5.170 4.470 -0.002 0.000 0.281 52 S C -1.564 172.987 174.600 -0.083 0.000 1.118 52 S CA -0.521 57.545 58.200 -0.222 0.000 0.947 52 S CB 1.688 64.817 63.200 -0.119 0.000 1.053 52 S HN 0.565 nan 8.310 nan 0.000 0.482 53 Y N -0.820 119.521 120.300 0.068 0.000 2.670 53 Y HA 0.743 5.293 4.550 -0.001 0.000 0.334 53 Y C -0.987 174.964 175.900 0.084 0.000 1.185 53 Y CA -1.630 56.521 58.100 0.085 0.000 1.053 53 Y CB 1.005 39.541 38.460 0.126 0.000 1.298 53 Y HN 0.478 nan 8.280 nan 0.000 0.459 54 R N 2.230 122.897 120.500 0.278 0.000 2.360 54 R HA 0.493 4.832 4.340 -0.002 0.000 0.318 54 R C -1.674 174.760 176.300 0.223 0.000 0.950 54 R CA -0.579 55.587 56.100 0.110 0.000 0.837 54 R CB 1.702 32.016 30.300 0.023 0.000 1.165 54 R HN 0.920 nan 8.270 nan 0.000 0.458 55 W N 0.896 122.255 121.300 0.098 0.000 3.296 55 W HA 0.402 5.061 4.660 -0.001 0.000 0.314 55 W C -0.961 175.588 176.519 0.051 0.000 1.238 55 W CA -1.060 56.326 57.345 0.070 0.000 1.193 55 W CB 1.367 30.881 29.460 0.090 0.000 1.383 55 W HN 0.537 nan 8.180 nan 0.000 0.545 56 S N 0.534 116.408 115.700 0.290 0.000 2.769 56 S HA 0.010 4.479 4.470 -0.002 0.000 0.258 56 S C 1.279 176.082 174.600 0.339 0.000 1.080 56 S CA 1.283 59.562 58.200 0.131 0.000 0.943 56 S CB -0.430 62.775 63.200 0.009 0.000 0.893 56 S HN 0.707 nan 8.310 nan 0.000 0.490 57 C N 0.855 120.347 119.300 0.319 0.000 2.820 57 C HA 0.597 5.056 4.460 -0.002 0.000 0.323 57 C C 1.478 176.574 174.990 0.176 0.000 1.279 57 C CA 0.428 59.574 59.018 0.212 0.000 1.790 57 C CB -0.923 26.892 27.740 0.126 0.000 2.328 57 C HN 0.661 nan 8.230 nan 0.000 0.579 58 R N 0.283 120.878 120.500 0.158 0.000 3.977 58 R HA -0.259 4.080 4.340 -0.002 0.000 0.428 58 R C 0.866 177.173 176.300 0.012 0.000 1.079 58 R CA 1.832 57.931 56.100 -0.001 0.000 1.269 58 R CB -2.195 28.052 30.300 -0.089 0.000 1.856 58 R HN 0.827 nan 8.270 nan 0.000 0.551 59 M N -2.510 117.119 119.600 0.049 0.000 2.496 59 M HA 0.591 5.070 4.480 -0.002 0.000 0.330 59 M C 0.494 176.819 176.300 0.041 0.000 1.133 59 M CA 0.400 55.728 55.300 0.047 0.000 0.964 59 M CB 1.480 34.111 32.600 0.052 0.000 1.401 59 M HN 0.149 nan 8.290 nan 0.000 0.520 60 A N 1.390 124.230 122.820 0.033 0.000 2.519 60 A HA -0.179 4.141 4.320 -0.002 0.000 0.297 60 A C 0.567 178.163 177.584 0.021 0.000 1.472 60 A CA 1.208 53.255 52.037 0.018 0.000 0.739 60 A CB -2.012 16.986 19.000 -0.005 0.000 1.096 60 A HN 0.829 nan 8.150 nan 0.000 0.414 61 I N -1.102 119.489 120.570 0.036 0.000 4.456 61 I HA 0.085 4.254 4.170 -0.002 0.000 0.329 61 I C 1.841 177.980 176.117 0.036 0.000 1.313 61 I CA 1.210 62.529 61.300 0.031 0.000 1.205 61 I CB 0.561 38.583 38.000 0.036 0.000 1.179 61 I HN 0.961 nan 8.210 nan 0.000 0.419 62 C N 0.194 119.522 119.300 0.047 0.000 2.519 62 C HA 0.679 5.138 4.460 -0.002 0.000 0.281 62 C C 1.744 176.761 174.990 0.045 0.000 1.331 62 C CA 0.393 59.439 59.018 0.048 0.000 1.725 62 C CB -0.629 27.146 27.740 0.057 0.000 2.079 62 C HN 0.763 nan 8.230 nan 0.000 0.496 63 G N 0.854 109.679 108.800 0.042 0.000 2.226 63 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.176 63 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.176 63 G C 0.451 175.367 174.900 0.027 0.000 1.042 63 G CA 0.808 45.928 45.100 0.034 0.000 0.732 63 G HN 1.187 nan 8.290 nan 0.000 0.494 64 S N -1.648 114.073 115.700 0.036 0.000 2.731 64 S HA 0.032 4.501 4.470 -0.002 0.000 0.244 64 S C 2.369 176.989 174.600 0.034 0.000 1.084 64 S CA 1.406 59.626 58.200 0.033 0.000 0.877 64 S CB -0.583 62.651 63.200 0.055 0.000 0.798 64 S HN 1.569 nan 8.310 nan 0.000 0.496 65 c N 3.483 122.120 118.600 0.061 0.000 2.479 65 c HA 0.478 5.047 4.570 -0.002 0.000 0.292 65 c C 1.453 175.534 174.090 -0.016 0.000 1.497 65 c CA -1.136 55.225 56.329 0.054 0.000 1.714 65 c CB -2.451 40.082 42.510 0.039 0.000 1.610 65 c HN 0.553 nan 8.230 nan 0.000 0.589 66 G N 1.595 110.370 108.800 -0.042 0.000 2.305 66 G HA2 0.437 4.396 3.960 -0.002 0.000 0.243 66 G HA3 0.437 4.396 3.960 -0.002 0.000 0.243 66 G C -0.472 174.384 174.900 -0.074 0.000 1.288 66 G CA 0.348 45.403 45.100 -0.075 0.000 0.901 66 G HN 0.933 nan 8.290 nan 0.000 0.516 67 M N 1.611 121.174 119.600 -0.062 0.000 2.694 67 M HA 0.453 4.932 4.480 -0.002 0.000 0.276 67 M C -1.070 175.212 176.300 -0.030 0.000 1.167 67 M CA -1.201 54.072 55.300 -0.044 0.000 0.849 67 M CB 1.636 34.213 32.600 -0.039 0.000 1.705 67 M HN 0.197 nan 8.290 nan 0.000 0.504 68 M N 2.560 122.154 119.600 -0.010 0.000 2.185 68 M HA 0.523 5.002 4.480 -0.002 0.000 0.357 68 M C -0.855 175.424 176.300 -0.035 0.000 1.260 68 M CA -0.433 54.869 55.300 0.004 0.000 1.124 68 M CB 0.681 33.299 32.600 0.031 0.000 1.600 68 M HN 0.593 nan 8.290 nan 0.000 0.467 69 V N 4.488 124.375 119.914 -0.046 0.000 2.482 69 V HA 0.321 4.440 4.120 -0.002 0.000 0.295 69 V C 0.276 176.324 176.094 -0.077 0.000 1.026 69 V CA -0.915 61.304 62.300 -0.135 0.000 0.856 69 V CB 1.464 33.136 31.823 -0.252 0.000 1.001 69 V HN 0.923 nan 8.190 nan 0.000 0.424 70 N N 4.571 123.226 118.700 -0.075 0.000 2.727 70 N HA -0.201 4.538 4.740 -0.002 0.000 0.249 70 N C 0.657 176.197 175.510 0.050 0.000 1.048 70 N CA 1.114 54.170 53.050 0.010 0.000 0.714 70 N CB -0.795 37.743 38.487 0.085 0.000 0.959 70 N HN 0.932 nan 8.380 nan 0.000 0.544 71 N N -3.230 115.493 118.700 0.039 0.000 2.800 71 N HA -0.189 4.550 4.740 -0.002 0.000 0.250 71 N C -0.758 174.811 175.510 0.099 0.000 1.078 71 N CA 1.219 54.303 53.050 0.057 0.000 0.804 71 N CB -1.141 37.372 38.487 0.043 0.000 1.135 71 N HN 0.281 nan 8.380 nan 0.000 0.565 72 V N 1.439 121.419 119.914 0.110 0.000 2.448 72 V HA 0.408 4.527 4.120 -0.002 0.000 0.295 72 V C -2.067 174.096 176.094 0.116 0.000 1.025 72 V CA -1.447 60.954 62.300 0.168 0.000 0.859 72 V CB 2.270 34.204 31.823 0.184 0.000 0.988 72 V HN -0.115 nan 8.190 nan 0.000 0.431 73 P HA 0.359 nan 4.420 nan 0.000 0.275 73 P C -0.835 176.470 177.300 0.008 0.000 1.276 73 P CA -0.119 63.016 63.100 0.058 0.000 0.782 73 P CB 0.624 32.368 31.700 0.073 0.000 0.851 74 K N 2.543 122.937 120.400 -0.011 0.000 2.480 74 K HA 0.542 4.861 4.320 -0.002 0.000 0.258 74 K C -0.485 176.079 176.600 -0.060 0.000 0.990 74 K CA -1.086 55.183 56.287 -0.031 0.000 0.857 74 K CB 1.994 34.489 32.500 -0.009 0.000 1.384 74 K HN 0.309 nan 8.250 nan 0.000 0.446 75 L N 1.804 122.982 121.223 -0.076 0.000 2.276 75 L HA 0.250 4.589 4.340 -0.002 0.000 0.286 75 L C 1.243 178.030 176.870 -0.139 0.000 1.061 75 L CA -0.247 54.539 54.840 -0.090 0.000 0.807 75 L CB 1.380 43.392 42.059 -0.078 0.000 1.177 75 L HN 0.910 nan 8.230 nan 0.000 0.429 76 A N 2.074 124.806 122.820 -0.147 0.000 2.070 76 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 76 A C 2.026 179.447 177.584 -0.272 0.000 1.159 76 A CA 1.444 53.355 52.037 -0.211 0.000 0.656 76 A CB -0.685 18.187 19.000 -0.213 0.000 0.800 76 A HN 0.931 nan 8.150 nan 0.000 0.453 77 c N -1.342 117.132 118.600 -0.210 0.000 2.432 77 c HA 0.064 4.633 4.570 -0.002 0.000 0.280 77 c C 2.141 176.054 174.090 -0.295 0.000 1.353 77 c CA 1.273 57.481 56.329 -0.201 0.000 1.766 77 c CB -0.836 41.621 42.510 -0.087 0.000 1.924 77 c HN 0.570 nan 8.230 nan 0.000 0.509 78 K N 0.402 120.616 120.400 -0.311 0.000 2.414 78 K HA 0.137 4.456 4.320 -0.002 0.000 0.204 78 K C -0.265 176.008 176.600 -0.546 0.000 1.026 78 K CA 0.275 56.370 56.287 -0.320 0.000 1.108 78 K CB 0.189 32.634 32.500 -0.092 0.000 0.855 78 K HN 0.300 nan 8.250 nan 0.000 0.517 79 T N 0.588 114.713 114.554 -0.715 0.000 2.779 79 T HA 0.479 4.828 4.350 -0.002 0.000 0.280 79 T C -0.942 173.356 174.700 -0.669 0.000 0.987 79 T CA -0.387 61.432 62.100 -0.469 0.000 0.966 79 T CB 0.580 69.331 68.868 -0.194 0.000 0.933 79 T HN -0.089 nan 8.240 nan 0.000 0.442 80 F N 2.180 122.199 119.950 0.115 0.000 2.493 80 F HA 0.401 4.927 4.527 -0.002 0.000 0.329 80 F C 0.810 176.694 175.800 0.140 0.000 1.126 80 F CA -1.159 56.892 58.000 0.085 0.000 0.937 80 F CB 1.266 40.292 39.000 0.044 0.000 1.146 80 F HN 0.330 nan 8.300 nan 0.000 0.442 81 L N 2.743 124.117 121.223 0.251 0.000 2.450 81 L HA -0.088 4.251 4.340 -0.002 0.000 0.224 81 L C 2.676 179.618 176.870 0.119 0.000 1.149 81 L CA 0.953 55.879 54.840 0.142 0.000 0.816 81 L CB -0.698 41.315 42.059 -0.076 0.000 0.932 81 L HN 0.630 nan 8.230 nan 0.000 0.449 82 R N 0.301 120.915 120.500 0.191 0.000 2.083 82 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 82 R C 1.411 177.748 176.300 0.061 0.000 1.137 82 R CA 2.265 58.456 56.100 0.152 0.000 0.951 82 R CB -0.421 29.948 30.300 0.115 0.000 0.851 82 R HN 0.295 nan 8.270 nan 0.000 0.434 83 D N -0.049 120.347 120.400 -0.006 0.000 2.144 83 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 83 D C 0.286 176.415 176.300 -0.284 0.000 0.978 83 D CA 1.101 54.984 54.000 -0.195 0.000 0.833 83 D CB -0.237 40.355 40.800 -0.348 0.000 0.961 83 D HN 0.352 nan 8.370 nan 0.000 0.470 84 Y N 0.728 121.028 120.300 0.000 0.000 2.830 84 Y HA 0.114 4.663 4.550 -0.002 0.000 0.371 84 Y C 1.861 177.729 175.900 -0.054 0.000 1.246 84 Y CA -0.222 57.860 58.100 -0.029 0.000 1.890 84 Y CB 0.029 38.461 38.460 -0.047 0.000 1.995 84 Y HN -0.158 nan 8.280 nan 0.000 0.430 85 T N -1.006 113.576 114.554 0.046 0.000 2.812 85 T HA -0.149 4.200 4.350 -0.002 0.000 0.264 85 T C 1.286 176.007 174.700 0.035 0.000 1.042 85 T CA 2.212 64.335 62.100 0.040 0.000 1.140 85 T CB 0.066 68.959 68.868 0.041 0.000 0.870 85 T HN 0.512 nan 8.240 nan 0.000 0.445 86 D N 0.530 120.954 120.400 0.040 0.000 2.075 86 D HA 0.290 4.929 4.640 -0.002 0.000 0.196 86 D C 1.090 177.403 176.300 0.023 0.000 0.985 86 D CA 1.600 55.618 54.000 0.030 0.000 0.834 86 D CB -0.115 40.704 40.800 0.031 0.000 0.987 86 D HN 0.585 nan 8.370 nan 0.000 0.452 87 G N -1.162 107.667 108.800 0.048 0.000 2.646 87 G HA2 0.531 4.490 3.960 -0.002 0.000 0.291 87 G HA3 0.531 4.490 3.960 -0.002 0.000 0.291 87 G C -1.790 173.129 174.900 0.032 0.000 1.445 87 G CA -0.781 44.329 45.100 0.017 0.000 0.814 87 G HN 0.032 nan 8.290 nan 0.000 0.495 88 M N 0.911 120.488 119.600 -0.039 0.000 2.149 88 M HA 0.468 4.947 4.480 -0.002 0.000 0.273 88 M C -1.516 174.726 176.300 -0.096 0.000 0.972 88 M CA -0.685 54.537 55.300 -0.131 0.000 0.984 88 M CB 1.536 34.017 32.600 -0.198 0.000 1.699 88 M HN 0.304 nan 8.290 nan 0.000 0.462 89 K N 3.267 123.612 120.400 -0.091 0.000 2.240 89 K HA 0.597 4.916 4.320 -0.002 0.000 0.271 89 K C -1.162 175.396 176.600 -0.070 0.000 1.018 89 K CA -0.447 55.816 56.287 -0.040 0.000 0.874 89 K CB 1.799 34.296 32.500 -0.005 0.000 1.098 89 K HN 0.402 nan 8.250 nan 0.000 0.458 90 V N 3.378 123.265 119.914 -0.044 0.000 2.347 90 V HA 0.340 4.459 4.120 -0.002 0.000 0.280 90 V C -0.154 175.931 176.094 -0.015 0.000 1.021 90 V CA -0.735 61.535 62.300 -0.050 0.000 0.847 90 V CB 0.926 32.719 31.823 -0.048 0.000 0.990 90 V HN 0.716 nan 8.190 nan 0.000 0.444 91 E N 2.439 122.630 120.200 -0.014 0.000 2.359 91 E HA 0.787 5.136 4.350 -0.002 0.000 0.266 91 E C -0.263 176.342 176.600 0.009 0.000 0.920 91 E CA -0.992 55.410 56.400 0.003 0.000 0.788 91 E CB 2.414 32.118 29.700 0.008 0.000 1.279 91 E HN 0.722 nan 8.360 nan 0.000 0.438 92 A N 0.958 123.790 122.820 0.019 0.000 2.366 92 A HA 0.187 4.507 4.320 -0.002 0.000 0.250 92 A C -0.203 177.401 177.584 0.032 0.000 1.099 92 A CA -0.399 51.652 52.037 0.024 0.000 0.794 92 A CB 0.112 19.133 19.000 0.035 0.000 1.056 92 A HN 0.437 nan 8.150 nan 0.000 0.499 93 L N 1.260 122.490 121.223 0.011 0.000 2.562 93 L HA 0.355 4.694 4.340 -0.002 0.000 0.271 93 L C 0.937 177.925 176.870 0.197 0.000 1.167 93 L CA 0.771 55.632 54.840 0.034 0.000 0.917 93 L CB -0.444 41.525 42.059 -0.151 0.000 1.187 93 L HN 0.782 nan 8.230 nan 0.000 0.482 94 A N 4.380 127.324 122.820 0.206 0.000 2.425 94 A HA 0.233 4.552 4.320 -0.002 0.000 0.242 94 A C 0.906 178.679 177.584 0.315 0.000 1.077 94 A CA 0.472 52.638 52.037 0.215 0.000 0.781 94 A CB -0.354 18.738 19.000 0.155 0.000 1.020 94 A HN 0.978 nan 8.150 nan 0.000 0.494 95 N N -1.656 117.165 118.700 0.202 0.000 2.776 95 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 95 N C -1.168 174.356 175.510 0.024 0.000 1.112 95 N CA 0.901 54.028 53.050 0.128 0.000 0.733 95 N CB -1.352 37.263 38.487 0.213 0.000 1.097 95 N HN 0.533 nan 8.380 nan 0.000 0.558 96 F N 0.227 120.258 119.950 0.135 0.000 2.588 96 F HA 0.476 5.001 4.527 -0.002 0.000 0.314 96 F C -1.955 173.881 175.800 0.059 0.000 1.069 96 F CA -1.925 56.148 58.000 0.122 0.000 0.931 96 F CB 1.414 40.464 39.000 0.084 0.000 1.260 96 F HN -0.246 nan 8.300 nan 0.000 0.465 97 P HA 0.219 nan 4.420 nan 0.000 0.269 97 P C -0.510 176.884 177.300 0.158 0.000 1.252 97 P CA 0.236 63.432 63.100 0.159 0.000 0.780 97 P CB 0.278 32.065 31.700 0.144 0.000 0.829 98 I N 3.514 124.143 120.570 0.097 0.000 2.517 98 I HA 0.004 4.173 4.170 -0.002 0.000 0.285 98 I C 1.605 177.834 176.117 0.187 0.000 1.106 98 I CA 0.053 61.412 61.300 0.097 0.000 1.402 98 I CB 0.587 38.571 38.000 -0.027 0.000 1.399 98 I HN 0.315 nan 8.210 nan 0.000 0.535 99 E N 5.188 125.498 120.200 0.183 0.000 2.099 99 E HA 0.167 4.516 4.350 -0.002 0.000 0.191 99 E C 0.598 177.310 176.600 0.186 0.000 0.962 99 E CA 0.607 57.113 56.400 0.175 0.000 0.826 99 E CB 0.482 30.244 29.700 0.104 0.000 0.788 99 E HN 0.422 nan 8.360 nan 0.000 0.461 100 R N 0.600 121.199 120.500 0.165 0.000 2.522 100 R HA 0.106 4.445 4.340 -0.002 0.000 0.273 100 R C -0.817 175.558 176.300 0.125 0.000 1.133 100 R CA -0.018 56.142 56.100 0.100 0.000 0.969 100 R CB 1.139 31.450 30.300 0.017 0.000 1.235 100 R HN -0.009 nan 8.270 nan 0.000 0.433 101 D N 0.861 121.349 120.400 0.146 0.000 4.187 101 D HA -0.352 4.287 4.640 -0.002 0.000 0.175 101 D C 0.748 177.122 176.300 0.124 0.000 0.709 101 D CA 2.436 56.509 54.000 0.121 0.000 1.055 101 D CB -0.549 40.291 40.800 0.067 0.000 0.477 101 D HN 0.404 nan 8.370 nan 0.000 0.438 102 L N 0.368 121.652 121.223 0.102 0.000 2.667 102 L HA 0.294 4.633 4.340 -0.002 0.000 0.232 102 L C -0.240 176.673 176.870 0.072 0.000 1.138 102 L CA 0.200 55.093 54.840 0.089 0.000 0.921 102 L CB 0.721 42.845 42.059 0.108 0.000 1.180 102 L HN 0.097 nan 8.230 nan 0.000 0.487 103 V N 0.023 119.980 119.914 0.071 0.000 2.732 103 V HA 0.494 4.613 4.120 -0.002 0.000 0.297 103 V C 0.086 176.206 176.094 0.042 0.000 1.060 103 V CA -0.744 61.582 62.300 0.044 0.000 1.038 103 V CB 1.514 33.359 31.823 0.037 0.000 1.003 103 V HN -0.022 nan 8.190 nan 0.000 0.481 104 V N -0.380 119.535 119.914 0.001 0.000 2.841 104 V HA 0.565 4.684 4.120 -0.002 0.000 0.310 104 V C -0.579 175.536 176.094 0.036 0.000 1.090 104 V CA -0.855 61.455 62.300 0.016 0.000 0.930 104 V CB 1.935 33.717 31.823 -0.068 0.000 1.014 104 V HN 0.849 nan 8.190 nan 0.000 0.425 105 D N 4.385 124.863 120.400 0.129 0.000 2.351 105 D HA 0.264 4.903 4.640 -0.002 0.000 0.251 105 D C 0.360 176.811 176.300 0.252 0.000 1.137 105 D CA -0.286 53.809 54.000 0.160 0.000 0.879 105 D CB 1.581 42.480 40.800 0.165 0.000 1.181 105 D HN 0.619 nan 8.370 nan 0.000 0.448 106 M N 2.564 122.297 119.600 0.220 0.000 2.306 106 M HA 0.022 4.501 4.480 -0.002 0.000 0.292 106 M C 1.613 178.092 176.300 0.299 0.000 1.018 106 M CA -0.074 55.431 55.300 0.341 0.000 1.007 106 M CB -0.537 32.259 32.600 0.328 0.000 1.510 106 M HN 0.240 nan 8.290 nan 0.000 0.537 107 T N 0.209 114.889 114.554 0.210 0.000 2.721 107 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 107 T C 1.777 176.567 174.700 0.151 0.000 1.038 107 T CA 1.936 64.119 62.100 0.138 0.000 1.145 107 T CB -0.527 68.409 68.868 0.114 0.000 0.858 107 T HN 0.448 nan 8.240 nan 0.000 0.459 108 H N 0.299 119.462 119.070 0.156 0.000 2.270 108 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 108 H C 2.233 177.656 175.328 0.158 0.000 1.077 108 H CA 1.819 57.963 56.048 0.161 0.000 1.294 108 H CB -0.548 29.341 29.762 0.212 0.000 1.371 108 H HN 0.371 nan 8.280 nan 0.000 0.491 109 F N 1.766 121.823 119.950 0.178 0.000 2.120 109 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 109 F C 2.322 178.052 175.800 -0.117 0.000 1.095 109 F CA 1.219 59.184 58.000 -0.059 0.000 1.249 109 F CB -0.609 38.368 39.000 -0.038 0.000 0.995 109 F HN 0.089 nan 8.300 nan 0.000 0.480 110 I N 0.777 121.184 120.570 -0.272 0.000 2.090 110 I HA -0.266 3.903 4.170 -0.002 0.000 0.236 110 I C 2.414 178.371 176.117 -0.267 0.000 1.064 110 I CA 1.627 62.716 61.300 -0.352 0.000 1.324 110 I CB -1.697 36.216 38.000 -0.144 0.000 1.044 110 I HN 0.252 nan 8.210 nan 0.000 0.399 111 E N 0.519 120.620 120.200 -0.165 0.000 2.204 111 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 111 E C 2.310 178.795 176.600 -0.191 0.000 0.990 111 E CA 1.234 57.547 56.400 -0.146 0.000 0.821 111 E CB 0.042 29.682 29.700 -0.100 0.000 0.750 111 E HN 0.370 nan 8.360 nan 0.000 0.477 112 S N 0.942 116.487 115.700 -0.259 0.000 2.351 112 S HA -0.172 4.297 4.470 -0.002 0.000 0.220 112 S C 2.000 176.491 174.600 -0.181 0.000 1.035 112 S CA 1.016 59.079 58.200 -0.228 0.000 1.031 112 S CB -0.274 62.816 63.200 -0.182 0.000 0.928 112 S HN 0.201 nan 8.310 nan 0.000 0.433 113 L N 1.540 122.612 121.223 -0.251 0.000 2.079 113 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 113 L C 2.686 179.452 176.870 -0.173 0.000 1.081 113 L CA 1.200 55.907 54.840 -0.220 0.000 0.752 113 L CB -0.670 41.192 42.059 -0.329 0.000 0.896 113 L HN 0.273 nan 8.230 nan 0.000 0.433 114 E N 0.586 120.687 120.200 -0.164 0.000 2.031 114 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 114 E C 2.172 178.703 176.600 -0.115 0.000 0.994 114 E CA 1.434 57.766 56.400 -0.113 0.000 0.800 114 E CB -0.221 29.429 29.700 -0.084 0.000 0.752 114 E HN 0.485 nan 8.360 nan 0.000 0.447 115 A N 1.190 123.943 122.820 -0.112 0.000 2.264 115 A HA -0.057 4.262 4.320 -0.002 0.000 0.207 115 A C 1.650 179.165 177.584 -0.115 0.000 1.196 115 A CA 0.444 52.425 52.037 -0.094 0.000 0.778 115 A CB -0.403 18.551 19.000 -0.077 0.000 0.779 115 A HN 0.107 nan 8.150 nan 0.000 0.483 116 I N -1.319 119.155 120.570 -0.160 0.000 3.860 116 I HA 0.042 4.211 4.170 -0.002 0.000 0.319 116 I C 0.342 176.274 176.117 -0.309 0.000 1.279 116 I CA 0.325 61.516 61.300 -0.183 0.000 1.220 116 I CB -1.273 36.636 38.000 -0.152 0.000 1.027 116 I HN 0.297 nan 8.210 nan 0.000 0.428 117 K N 1.246 121.390 120.400 -0.426 0.000 3.257 117 K HA -0.131 4.188 4.320 -0.002 0.000 0.270 117 K C -2.083 173.809 176.600 -1.180 0.000 0.984 117 K CA -0.042 55.716 56.287 -0.882 0.000 0.739 117 K CB -1.152 31.013 32.500 -0.558 0.000 1.351 117 K HN 0.274 nan 8.250 nan 0.000 0.463 118 P HA 0.031 nan 4.420 nan 0.000 0.231 118 P C -1.203 175.379 177.300 -1.197 0.000 1.811 118 P CA 0.243 62.734 63.100 -1.014 0.000 1.051 118 P CB -0.405 31.066 31.700 -0.381 0.000 1.951 119 Y N -0.608 119.099 120.300 -0.988 0.000 2.638 119 Y HA 0.443 4.993 4.550 -0.001 0.000 0.335 119 Y C -0.265 175.440 175.900 -0.326 0.000 1.155 119 Y CA -2.217 55.556 58.100 -0.545 0.000 1.046 119 Y CB 0.452 38.782 38.460 -0.216 0.000 1.303 119 Y HN -0.191 nan 8.280 nan 0.000 0.460 120 I N 3.754 124.448 120.570 0.206 0.000 2.517 120 I HA 0.227 4.396 4.170 -0.002 0.000 0.285 120 I C -0.304 175.902 176.117 0.149 0.000 1.106 120 I CA 0.094 61.506 61.300 0.187 0.000 1.402 120 I CB -0.512 37.595 38.000 0.177 0.000 1.399 120 I HN 0.564 nan 8.210 nan 0.000 0.535 121 I N 3.808 124.449 120.570 0.118 0.000 2.686 121 I HA 0.634 4.803 4.170 -0.002 0.000 0.295 121 I C 0.620 176.783 176.117 0.075 0.000 1.114 121 I CA -0.655 60.702 61.300 0.096 0.000 1.038 121 I CB 2.038 40.106 38.000 0.113 0.000 1.238 121 I HN 0.645 nan 8.210 nan 0.000 0.420 122 G N 2.898 111.733 108.800 0.058 0.000 2.175 122 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.182 122 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.182 122 G C -0.510 174.409 174.900 0.031 0.000 1.003 122 G CA -0.530 44.605 45.100 0.058 0.000 0.666 122 G HN 0.613 nan 8.290 nan 0.000 0.506 123 N N 0.266 118.979 118.700 0.022 0.000 2.519 123 N HA 0.465 5.204 4.740 -0.002 0.000 0.291 123 N C 0.476 175.985 175.510 -0.002 0.000 1.107 123 N CA 0.238 53.285 53.050 -0.005 0.000 0.904 123 N CB 1.661 40.151 38.487 0.005 0.000 1.500 123 N HN 0.334 nan 8.380 nan 0.000 0.510 124 S N 1.839 117.531 115.700 -0.013 0.000 2.573 124 S HA 0.274 4.743 4.470 -0.002 0.000 0.244 124 S C 0.606 175.198 174.600 -0.012 0.000 0.984 124 S CA -0.565 57.628 58.200 -0.011 0.000 1.001 124 S CB -0.017 63.175 63.200 -0.014 0.000 0.788 124 S HN 0.354 nan 8.310 nan 0.000 0.456 125 R N 2.831 123.325 120.500 -0.011 0.000 2.538 125 R HA 0.094 4.434 4.340 -0.002 0.000 0.282 125 R C 0.248 176.546 176.300 -0.004 0.000 1.009 125 R CA 0.694 56.788 56.100 -0.009 0.000 1.063 125 R CB 0.300 30.596 30.300 -0.006 0.000 0.945 125 R HN 0.600 nan 8.270 nan 0.000 0.414 126 T N -0.773 113.777 114.554 -0.005 0.000 2.907 126 T HA 0.338 4.687 4.350 -0.002 0.000 0.284 126 T C 1.327 176.026 174.700 -0.001 0.000 1.004 126 T CA -0.489 61.608 62.100 -0.004 0.000 1.063 126 T CB 1.927 70.792 68.868 -0.006 0.000 0.992 126 T HN 0.563 nan 8.240 nan 0.000 0.483 127 A N 1.525 124.345 122.820 0.001 0.000 2.076 127 A HA -0.089 4.231 4.320 -0.002 0.000 0.220 127 A C 1.553 179.139 177.584 0.003 0.000 1.160 127 A CA 1.604 53.643 52.037 0.003 0.000 0.653 127 A CB -1.021 17.981 19.000 0.003 0.000 0.801 127 A HN 0.970 nan 8.150 nan 0.000 0.455 128 D N -1.117 119.283 120.400 0.001 0.000 2.325 128 D HA 0.037 4.676 4.640 -0.002 0.000 0.234 128 D C 1.289 177.589 176.300 0.000 0.000 1.122 128 D CA 0.329 54.330 54.000 0.000 0.000 0.850 128 D CB -0.108 40.692 40.800 -0.001 0.000 0.921 128 D HN 0.608 nan 8.370 nan 0.000 0.513 129 Q N -0.158 119.642 119.800 0.001 0.000 2.423 129 Q HA 0.370 4.709 4.340 -0.002 0.000 0.231 129 Q C 0.903 176.904 176.000 0.002 0.000 0.894 129 Q CA 0.425 56.229 55.803 0.000 0.000 0.938 129 Q CB 1.047 29.784 28.738 -0.002 0.000 1.079 129 Q HN 0.356 nan 8.270 nan 0.000 0.552 130 G N 0.831 109.634 108.800 0.004 0.000 2.280 130 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.277 130 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.277 130 G C -0.828 174.078 174.900 0.009 0.000 1.288 130 G CA -0.461 44.643 45.100 0.006 0.000 1.075 130 G HN 0.130 nan 8.290 nan 0.000 0.480 131 T N -1.098 113.462 114.554 0.011 0.000 2.863 131 T HA 0.638 4.987 4.350 -0.002 0.000 0.285 131 T C -0.215 174.495 174.700 0.016 0.000 1.009 131 T CA -0.744 61.365 62.100 0.015 0.000 0.989 131 T CB 1.701 70.578 68.868 0.015 0.000 1.004 131 T HN 0.698 nan 8.240 nan 0.000 0.455 132 N N 1.396 120.109 118.700 0.022 0.000 2.458 132 N HA 0.231 4.970 4.740 -0.002 0.000 0.258 132 N C -0.235 175.290 175.510 0.025 0.000 1.219 132 N CA -0.255 52.810 53.050 0.025 0.000 0.902 132 N CB 0.037 38.545 38.487 0.035 0.000 1.076 132 N HN 0.606 nan 8.380 nan 0.000 0.455 133 I N 1.536 122.121 120.570 0.024 0.000 2.483 133 I HA 0.012 4.181 4.170 -0.002 0.000 0.291 133 I C 0.471 176.604 176.117 0.026 0.000 1.112 133 I CA 0.300 61.613 61.300 0.021 0.000 1.350 133 I CB -0.089 37.922 38.000 0.018 0.000 1.419 133 I HN 0.386 nan 8.210 nan 0.000 0.523 134 Q N 6.045 125.859 119.800 0.023 0.000 2.414 134 Q HA 0.266 4.605 4.340 -0.002 0.000 0.256 134 Q C -0.810 175.200 176.000 0.015 0.000 0.974 134 Q CA -0.595 55.224 55.803 0.028 0.000 0.723 134 Q CB 1.394 30.156 28.738 0.041 0.000 1.281 134 Q HN 0.670 nan 8.270 nan 0.000 0.470 135 T N 4.803 119.365 114.554 0.012 0.000 2.939 135 T HA 0.015 4.364 4.350 -0.002 0.000 0.319 135 T C -1.641 173.052 174.700 -0.012 0.000 1.082 135 T CA -0.810 61.291 62.100 0.000 0.000 1.133 135 T CB 0.290 69.161 68.868 0.004 0.000 1.019 135 T HN 0.496 nan 8.240 nan 0.000 0.548 136 P HA -0.173 nan 4.420 nan 0.000 0.217 136 P C 1.437 178.702 177.300 -0.058 0.000 1.148 136 P CA 1.308 64.368 63.100 -0.067 0.000 0.828 136 P CB -0.129 31.526 31.700 -0.074 0.000 0.783 137 A N 0.202 123.006 122.820 -0.027 0.000 1.933 137 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 137 A C 2.311 179.902 177.584 0.012 0.000 1.175 137 A CA 1.580 53.611 52.037 -0.009 0.000 0.628 137 A CB -1.326 17.675 19.000 0.001 0.000 0.814 137 A HN 0.234 nan 8.150 nan 0.000 0.444 138 Q N -1.588 118.224 119.800 0.020 0.000 2.224 138 Q HA -0.021 4.318 4.340 -0.002 0.000 0.203 138 Q C 2.024 178.079 176.000 0.092 0.000 0.970 138 Q CA 1.364 57.196 55.803 0.048 0.000 0.865 138 Q CB -0.155 28.609 28.738 0.044 0.000 0.922 138 Q HN 0.815 nan 8.270 nan 0.000 0.445 139 M N -0.380 119.253 119.600 0.055 0.000 2.435 139 M HA 0.078 4.557 4.480 -0.002 0.000 0.265 139 M C 1.915 178.169 176.300 -0.077 0.000 1.104 139 M CA 0.741 56.076 55.300 0.058 0.000 1.140 139 M CB 0.130 32.694 32.600 -0.059 0.000 1.372 139 M HN 0.175 nan 8.290 nan 0.000 0.456 140 A N 0.859 123.643 122.820 -0.059 0.000 2.024 140 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 140 A C 1.857 179.455 177.584 0.022 0.000 1.164 140 A CA 1.819 53.830 52.037 -0.043 0.000 0.643 140 A CB -0.475 18.511 19.000 -0.023 0.000 0.806 140 A HN 0.491 nan 8.150 nan 0.000 0.451 141 K N -0.767 119.688 120.400 0.092 0.000 2.001 141 K HA -0.203 4.116 4.320 -0.002 0.000 0.214 141 K C 1.721 178.475 176.600 0.256 0.000 1.050 141 K CA 2.297 58.684 56.287 0.166 0.000 0.934 141 K CB -0.568 32.033 32.500 0.169 0.000 0.718 141 K HN 0.882 nan 8.250 nan 0.000 0.443 142 Y N -2.620 117.757 120.300 0.128 0.000 2.478 142 Y HA 0.189 4.738 4.550 -0.001 0.000 0.261 142 Y C 1.996 177.991 175.900 0.159 0.000 1.127 142 Y CA 0.143 58.362 58.100 0.198 0.000 1.288 142 Y CB -0.585 37.893 38.460 0.030 0.000 1.084 142 Y HN 0.202 nan 8.280 nan 0.000 0.530 143 H N 1.130 119.823 119.070 -0.629 0.000 2.394 143 H HA -0.249 4.306 4.556 -0.002 0.000 0.297 143 H C 1.962 177.106 175.328 -0.307 0.000 1.113 143 H CA 2.151 57.839 56.048 -0.599 0.000 1.277 143 H CB 0.115 29.620 29.762 -0.429 0.000 1.370 143 H HN 0.622 nan 8.280 nan 0.000 0.506 144 Q N -0.187 119.367 119.800 -0.410 0.000 2.049 144 Q HA -0.108 4.231 4.340 -0.002 0.000 0.198 144 Q C 2.003 177.785 176.000 -0.362 0.000 0.971 144 Q CA 1.208 56.713 55.803 -0.497 0.000 0.833 144 Q CB -0.010 28.365 28.738 -0.605 0.000 0.896 144 Q HN 0.425 nan 8.270 nan 0.000 0.434 145 F N 0.893 120.816 119.950 -0.045 0.000 2.365 145 F HA -0.119 4.407 4.527 -0.002 0.000 0.300 145 F C 2.702 178.515 175.800 0.022 0.000 1.090 145 F CA 1.095 59.106 58.000 0.019 0.000 1.408 145 F CB -0.506 38.541 39.000 0.079 0.000 1.060 145 F HN 0.159 nan 8.300 nan 0.000 0.534 146 S N -0.139 115.655 115.700 0.156 0.000 2.400 146 S HA -0.139 4.330 4.470 -0.002 0.000 0.232 146 S C 2.189 176.824 174.600 0.058 0.000 1.025 146 S CA 1.059 59.331 58.200 0.121 0.000 0.993 146 S CB -1.370 61.888 63.200 0.098 0.000 0.808 146 S HN 0.354 nan 8.310 nan 0.000 0.478 147 G N 0.408 109.206 108.800 -0.004 0.000 3.094 147 G HA2 0.089 4.048 3.960 -0.002 0.000 0.208 147 G HA3 0.089 4.048 3.960 -0.002 0.000 0.208 147 G C 0.295 175.208 174.900 0.022 0.000 1.189 147 G CA -0.048 45.044 45.100 -0.014 0.000 0.856 147 G HN 0.615 nan 8.290 nan 0.000 0.510 148 C N 1.808 121.147 119.300 0.066 0.000 2.619 148 C HA 0.298 4.757 4.460 -0.002 0.000 0.389 148 C C 1.964 177.000 174.990 0.077 0.000 1.314 148 C CA -0.895 58.174 59.018 0.085 0.000 1.678 148 C CB -1.473 26.343 27.740 0.127 0.000 2.398 148 C HN 0.573 nan 8.230 nan 0.000 0.582 149 I N 2.867 123.475 120.570 0.063 0.000 3.735 149 I HA 0.206 4.375 4.170 -0.002 0.000 0.310 149 I C 0.601 176.771 176.117 0.088 0.000 1.270 149 I CA 0.139 61.474 61.300 0.059 0.000 1.207 149 I CB -0.615 37.406 38.000 0.033 0.000 1.013 149 I HN 0.692 nan 8.210 nan 0.000 0.452 150 N N 0.963 119.743 118.700 0.134 0.000 2.721 150 N HA -0.249 4.490 4.740 -0.002 0.000 0.249 150 N C 1.336 177.003 175.510 0.263 0.000 1.072 150 N CA 1.164 54.360 53.050 0.244 0.000 0.710 150 N CB -2.253 36.321 38.487 0.144 0.000 0.993 150 N HN 0.892 nan 8.380 nan 0.000 0.547 151 C N -2.227 117.147 119.300 0.124 0.000 2.436 151 C HA 0.261 4.720 4.460 -0.002 0.000 0.277 151 C C 2.092 177.015 174.990 -0.112 0.000 1.241 151 C CA 1.543 60.573 59.018 0.020 0.000 1.721 151 C CB -0.928 26.806 27.740 -0.010 0.000 2.043 151 C HN 1.141 nan 8.230 nan 0.000 0.472 152 G N 0.267 108.966 108.800 -0.167 0.000 2.175 152 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.182 152 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.182 152 G C 0.500 175.300 174.900 -0.166 0.000 1.003 152 G CA 0.354 45.174 45.100 -0.467 0.000 0.666 152 G HN 0.573 nan 8.290 nan 0.000 0.506 153 L N 0.784 121.972 121.223 -0.058 0.000 2.068 153 L HA -0.013 4.326 4.340 -0.002 0.000 0.204 153 L C 3.320 180.216 176.870 0.043 0.000 1.076 153 L CA 1.843 56.677 54.840 -0.010 0.000 0.753 153 L CB -0.905 41.130 42.059 -0.040 0.000 0.910 153 L HN 0.640 nan 8.230 nan 0.000 0.439 154 C N -1.954 117.369 119.300 0.039 0.000 2.409 154 C HA -0.184 4.275 4.460 -0.002 0.000 0.284 154 C C 2.485 177.456 174.990 -0.032 0.000 1.354 154 C CA -0.043 58.978 59.018 0.004 0.000 1.787 154 C CB -1.695 26.036 27.740 -0.016 0.000 1.900 154 C HN 0.436 nan 8.230 nan 0.000 0.520 155 Y N 1.851 122.103 120.300 -0.079 0.000 2.314 155 Y HA 0.140 4.689 4.550 -0.001 0.000 0.293 155 Y C 2.804 178.710 175.900 0.010 0.000 1.129 155 Y CA 1.453 59.447 58.100 -0.177 0.000 1.201 155 Y CB -0.546 37.711 38.460 -0.337 0.000 0.999 155 Y HN 0.358 nan 8.280 nan 0.000 0.541 156 A N -0.519 122.462 122.820 0.268 0.000 2.016 156 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 156 A C 2.339 180.069 177.584 0.243 0.000 1.162 156 A CA 1.191 53.390 52.037 0.271 0.000 0.662 156 A CB -0.886 18.257 19.000 0.239 0.000 0.812 156 A HN 0.344 nan 8.150 nan 0.000 0.450 157 A N -0.888 122.067 122.820 0.226 0.000 1.872 157 A HA -0.059 4.260 4.320 -0.002 0.000 0.214 157 A C 1.588 179.375 177.584 0.338 0.000 1.187 157 A CA 1.103 53.372 52.037 0.387 0.000 0.614 157 A CB -1.202 17.916 19.000 0.197 0.000 0.826 157 A HN 0.806 nan 8.150 nan 0.000 0.442 158 C N 1.779 121.205 119.300 0.211 0.000 2.624 158 C HA 0.448 4.907 4.460 -0.002 0.000 0.397 158 C C -1.137 173.978 174.990 0.209 0.000 1.331 158 C CA -1.234 57.901 59.018 0.195 0.000 1.716 158 C CB 0.115 27.955 27.740 0.167 0.000 2.452 158 C HN 0.410 nan 8.230 nan 0.000 0.586 159 P HA -0.046 nan 4.420 nan 0.000 0.231 159 P C 1.438 178.796 177.300 0.098 0.000 1.168 159 P CA 0.919 64.088 63.100 0.114 0.000 0.779 159 P CB -0.033 31.699 31.700 0.054 0.000 0.844 160 Q N -1.067 118.785 119.800 0.087 0.000 2.135 160 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 160 Q C 1.911 177.970 176.000 0.099 0.000 0.981 160 Q CA 1.308 57.100 55.803 -0.019 0.000 0.856 160 Q CB -1.056 27.540 28.738 -0.236 0.000 0.902 160 Q HN 0.320 nan 8.270 nan 0.000 0.425 161 F N 0.986 121.066 119.950 0.216 0.000 2.186 161 F HA -0.048 4.478 4.527 -0.002 0.000 0.299 161 F C 2.098 177.937 175.800 0.065 0.000 1.090 161 F CA 1.517 59.684 58.000 0.278 0.000 1.307 161 F CB -0.383 38.758 39.000 0.235 0.000 1.019 161 F HN 0.076 nan 8.300 nan 0.000 0.489 162 G N 0.357 109.210 108.800 0.087 0.000 2.422 162 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 162 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 162 G C 1.656 176.492 174.900 -0.108 0.000 1.140 162 G CA 1.094 46.171 45.100 -0.038 0.000 0.775 162 G HN 0.430 nan 8.290 nan 0.000 0.545 163 L N -0.332 120.845 121.223 -0.077 0.000 2.102 163 L HA 0.164 4.503 4.340 -0.002 0.000 0.202 163 L C 1.023 177.821 176.870 -0.119 0.000 1.076 163 L CA 0.395 55.185 54.840 -0.084 0.000 0.761 163 L CB -0.056 41.968 42.059 -0.058 0.000 0.921 163 L HN 0.104 nan 8.230 nan 0.000 0.444 164 N N 0.240 118.864 118.700 -0.127 0.000 2.621 164 N HA 0.168 4.907 4.740 -0.002 0.000 0.237 164 N C -2.172 173.194 175.510 -0.240 0.000 0.997 164 N CA -1.708 51.271 53.050 -0.119 0.000 0.918 164 N CB 1.605 40.061 38.487 -0.052 0.000 1.122 164 N HN -0.137 nan 8.380 nan 0.000 0.510 165 P HA -0.001 nan 4.420 nan 0.000 0.226 165 P C 0.170 177.204 177.300 -0.444 0.000 1.153 165 P CA 1.031 63.719 63.100 -0.687 0.000 0.777 165 P CB 0.405 31.811 31.700 -0.490 0.000 0.794 166 E N -1.780 118.376 120.200 -0.074 0.000 2.478 166 E HA -0.017 4.332 4.350 -0.002 0.000 0.194 166 E C 0.329 177.151 176.600 0.370 0.000 1.045 166 E CA -0.317 56.195 56.400 0.187 0.000 0.868 166 E CB -0.335 29.448 29.700 0.139 0.000 0.885 166 E HN 0.157 nan 8.360 nan 0.000 0.505 167 F N 2.658 122.707 119.950 0.165 0.000 2.571 167 F HA -0.014 4.512 4.527 -0.002 0.000 0.384 167 F C 1.199 177.301 175.800 0.503 0.000 1.058 167 F CA -1.118 57.049 58.000 0.278 0.000 1.200 167 F CB 0.326 39.476 39.000 0.249 0.000 1.077 167 F HN -0.068 nan 8.300 nan 0.000 0.558 168 I N 3.770 124.421 120.570 0.135 0.000 2.286 168 I HA 0.207 4.376 4.170 -0.002 0.000 0.248 168 I C 1.131 177.128 176.117 -0.200 0.000 1.115 168 I CA 0.938 62.251 61.300 0.022 0.000 1.392 168 I CB -0.987 37.022 38.000 0.014 0.000 1.065 168 I HN 0.810 nan 8.210 nan 0.000 0.418 169 G N 0.547 108.699 108.800 -1.079 0.000 2.566 169 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.599 169 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.599 169 G C -2.403 172.046 174.900 -0.751 0.000 1.292 169 G CA -0.375 43.909 45.100 -1.360 0.000 0.922 169 G HN 0.129 nan 8.290 nan 0.000 0.514 170 P HA 0.020 nan 4.420 nan 0.000 0.208 170 P C 2.425 179.661 177.300 -0.107 0.000 1.200 170 P CA 3.031 65.927 63.100 -0.341 0.000 0.924 170 P CB -0.243 31.250 31.700 -0.346 0.000 0.774 171 A N 0.045 122.928 122.820 0.105 0.000 1.903 171 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 171 A C 2.375 180.065 177.584 0.176 0.000 1.191 171 A CA 2.974 55.178 52.037 0.279 0.000 0.638 171 A CB -1.834 17.500 19.000 0.557 0.000 0.823 171 A HN 0.219 nan 8.150 nan 0.000 0.451 172 A N -0.238 122.699 122.820 0.194 0.000 1.873 172 A HA -0.162 4.158 4.320 -0.002 0.000 0.218 172 A C 2.085 179.671 177.584 0.003 0.000 1.193 172 A CA 1.906 53.978 52.037 0.059 0.000 0.629 172 A CB -0.578 18.450 19.000 0.046 0.000 0.826 172 A HN 0.443 nan 8.150 nan 0.000 0.447 173 I N 0.159 120.708 120.570 -0.036 0.000 2.252 173 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 173 I C 2.575 178.666 176.117 -0.043 0.000 1.102 173 I CA 2.073 63.334 61.300 -0.065 0.000 1.385 173 I CB -1.897 36.033 38.000 -0.117 0.000 1.064 173 I HN 0.328 nan 8.210 nan 0.000 0.414 174 T N 1.554 116.096 114.554 -0.021 0.000 2.635 174 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 174 T C 1.999 176.738 174.700 0.065 0.000 1.040 174 T CA 1.294 63.403 62.100 0.014 0.000 1.156 174 T CB -0.574 68.352 68.868 0.097 0.000 0.863 174 T HN 0.116 nan 8.240 nan 0.000 0.430 175 L N 0.901 122.178 121.223 0.090 0.000 2.131 175 L HA 0.033 4.372 4.340 -0.002 0.000 0.210 175 L C 2.627 179.600 176.870 0.172 0.000 1.092 175 L CA 1.516 56.437 54.840 0.135 0.000 0.759 175 L CB -1.001 41.123 42.059 0.110 0.000 0.903 175 L HN 0.279 nan 8.230 nan 0.000 0.435 176 A N -1.461 121.408 122.820 0.081 0.000 1.841 176 A HA -0.298 4.021 4.320 -0.002 0.000 0.214 176 A C 2.274 179.907 177.584 0.083 0.000 1.195 176 A CA 1.673 53.746 52.037 0.060 0.000 0.611 176 A CB -1.056 17.940 19.000 -0.007 0.000 0.835 176 A HN 0.568 nan 8.150 nan 0.000 0.443 177 H N 0.134 119.149 119.070 -0.092 0.000 2.394 177 H HA -0.191 4.364 4.556 -0.002 0.000 0.297 177 H C 2.144 177.395 175.328 -0.129 0.000 1.113 177 H CA 2.128 58.074 56.048 -0.171 0.000 1.277 177 H CB -0.225 29.328 29.762 -0.349 0.000 1.370 177 H HN 0.477 nan 8.280 nan 0.000 0.506 178 R N -0.632 119.811 120.500 -0.095 0.000 2.103 178 R HA -0.228 4.111 4.340 -0.002 0.000 0.234 178 R C 1.856 178.001 176.300 -0.257 0.000 1.132 178 R CA 2.244 58.289 56.100 -0.093 0.000 0.925 178 R CB -0.814 29.474 30.300 -0.019 0.000 0.842 178 R HN 0.442 nan 8.270 nan 0.000 0.430 179 Y N 1.112 121.307 120.300 -0.175 0.000 2.274 179 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 179 Y C 2.292 178.072 175.900 -0.199 0.000 1.145 179 Y CA 1.582 59.557 58.100 -0.208 0.000 1.203 179 Y CB -0.264 38.106 38.460 -0.150 0.000 0.984 179 Y HN 0.320 nan 8.280 nan 0.000 0.533 180 N N 0.028 118.710 118.700 -0.029 0.000 2.058 180 N HA -0.142 4.597 4.740 -0.002 0.000 0.191 180 N C 1.373 176.815 175.510 -0.113 0.000 1.037 180 N CA 1.546 54.562 53.050 -0.057 0.000 0.848 180 N CB -0.378 38.092 38.487 -0.029 0.000 1.021 180 N HN 0.292 nan 8.380 nan 0.000 0.422 181 E N 0.731 120.814 120.200 -0.195 0.000 2.502 181 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 181 E C -0.229 176.292 176.600 -0.132 0.000 1.062 181 E CA 0.016 56.323 56.400 -0.156 0.000 0.867 181 E CB -0.303 29.277 29.700 -0.201 0.000 0.888 181 E HN 0.352 nan 8.360 nan 0.000 0.510 182 D N 0.896 121.147 120.400 -0.249 0.000 2.472 182 D HA -0.058 4.581 4.640 -0.002 0.000 0.237 182 D C 1.103 177.301 176.300 -0.169 0.000 1.141 182 D CA 0.213 53.978 54.000 -0.391 0.000 0.875 182 D CB 1.288 41.750 40.800 -0.563 0.000 1.192 182 D HN -0.097 nan 8.370 nan 0.000 0.450 183 S N 2.812 118.457 115.700 -0.091 0.000 2.419 183 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 183 S C 1.359 175.963 174.600 0.008 0.000 1.016 183 S CA 1.077 59.272 58.200 -0.009 0.000 0.974 183 S CB 0.156 63.388 63.200 0.053 0.000 0.786 183 S HN 0.423 nan 8.310 nan 0.000 0.492 184 R N 0.643 121.147 120.500 0.008 0.000 2.508 184 R HA 0.374 4.713 4.340 -0.002 0.000 0.300 184 R C -0.604 175.772 176.300 0.125 0.000 0.970 184 R CA -0.099 56.056 56.100 0.091 0.000 1.102 184 R CB 0.313 30.653 30.300 0.066 0.000 1.246 184 R HN 0.137 nan 8.270 nan 0.000 0.539 185 D N 0.303 120.731 120.400 0.048 0.000 2.456 185 D HA 0.071 4.710 4.640 -0.002 0.000 0.219 185 D C 0.343 176.667 176.300 0.040 0.000 1.126 185 D CA 0.112 54.151 54.000 0.064 0.000 0.890 185 D CB 0.390 41.211 40.800 0.034 0.000 1.025 185 D HN 0.293 nan 8.370 nan 0.000 0.511 186 H N 1.650 120.724 119.070 0.007 0.000 2.399 186 H HA 0.063 4.618 4.556 -0.002 0.000 0.300 186 H C 1.075 176.407 175.328 0.008 0.000 1.048 186 H CA 0.402 56.454 56.048 0.007 0.000 1.370 186 H CB 0.744 30.511 29.762 0.008 0.000 1.428 186 H HN 0.371 nan 8.280 nan 0.000 0.534 187 G N 2.061 110.939 108.800 0.130 0.000 3.213 187 G HA2 0.033 3.992 3.960 -0.002 0.000 0.263 187 G HA3 0.033 3.992 3.960 -0.002 0.000 0.263 187 G C 0.960 175.881 174.900 0.035 0.000 0.829 187 G CA -0.427 44.715 45.100 0.070 0.000 1.983 187 G HN 0.460 nan 8.290 nan 0.000 0.616 188 K N 0.006 120.417 120.400 0.019 0.000 2.400 188 K HA 0.061 4.380 4.320 -0.002 0.000 0.194 188 K C 1.656 178.254 176.600 -0.004 0.000 1.033 188 K CA 0.283 56.569 56.287 -0.001 0.000 1.021 188 K CB 0.227 32.719 32.500 -0.013 0.000 0.808 188 K HN 0.228 nan 8.250 nan 0.000 0.505 189 K N 1.600 122.004 120.400 0.005 0.000 2.097 189 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 189 K C 1.684 178.284 176.600 -0.000 0.000 1.049 189 K CA 1.091 57.383 56.287 0.007 0.000 0.933 189 K CB -0.168 32.340 32.500 0.013 0.000 0.717 189 K HN 0.104 nan 8.250 nan 0.000 0.442 190 E N 0.985 121.181 120.200 -0.008 0.000 2.396 190 E HA -0.155 4.194 4.350 -0.002 0.000 0.200 190 E C 1.626 178.205 176.600 -0.035 0.000 1.023 190 E CA 0.916 57.306 56.400 -0.016 0.000 0.857 190 E CB -0.001 29.690 29.700 -0.015 0.000 0.775 190 E HN 0.410 nan 8.360 nan 0.000 0.525 191 R N -0.675 119.800 120.500 -0.041 0.000 2.146 191 R HA 0.216 4.555 4.340 -0.002 0.000 0.206 191 R C 2.493 178.783 176.300 -0.017 0.000 1.049 191 R CA 0.145 56.215 56.100 -0.052 0.000 1.029 191 R CB -0.156 30.101 30.300 -0.072 0.000 0.949 191 R HN 0.084 nan 8.270 nan 0.000 0.471 192 M N 1.152 120.753 119.600 0.001 0.000 2.124 192 M HA -0.315 4.164 4.480 -0.002 0.000 0.253 192 M C 2.534 178.859 176.300 0.043 0.000 1.077 192 M CA 2.220 57.536 55.300 0.027 0.000 1.085 192 M CB -0.662 31.960 32.600 0.036 0.000 1.320 192 M HN 0.303 nan 8.290 nan 0.000 0.404 193 A N -0.251 122.589 122.820 0.033 0.000 1.903 193 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 193 A C 2.043 179.659 177.584 0.054 0.000 1.191 193 A CA 1.819 53.882 52.037 0.043 0.000 0.638 193 A CB -0.722 18.294 19.000 0.026 0.000 0.823 193 A HN 0.583 nan 8.150 nan 0.000 0.451 194 Q N -1.273 118.547 119.800 0.033 0.000 2.378 194 Q HA 0.013 4.352 4.340 -0.002 0.000 0.205 194 Q C 1.901 177.931 176.000 0.050 0.000 0.954 194 Q CA 0.550 56.376 55.803 0.038 0.000 0.901 194 Q CB -0.177 28.565 28.738 0.006 0.000 0.981 194 Q HN 0.552 nan 8.270 nan 0.000 0.483 195 L N 1.268 122.514 121.223 0.039 0.000 2.005 195 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 195 L C 1.576 178.491 176.870 0.076 0.000 1.072 195 L CA 1.498 56.349 54.840 0.018 0.000 0.744 195 L CB -0.939 41.116 42.059 -0.008 0.000 0.895 195 L HN 0.183 nan 8.230 nan 0.000 0.433 196 N N -0.774 118.026 118.700 0.167 0.000 2.571 196 N HA -0.049 4.690 4.740 -0.002 0.000 0.189 196 N C 0.813 176.525 175.510 0.335 0.000 1.154 196 N CA 0.220 53.476 53.050 0.343 0.000 0.907 196 N CB -0.389 38.288 38.487 0.316 0.000 0.977 196 N HN 0.230 nan 8.380 nan 0.000 0.449 197 S N 0.328 116.162 115.700 0.224 0.000 2.579 197 S HA -0.023 4.446 4.470 -0.002 0.000 0.275 197 S C 1.377 176.120 174.600 0.238 0.000 1.345 197 S CA -0.358 57.958 58.200 0.194 0.000 1.031 197 S CB 1.211 64.499 63.200 0.146 0.000 0.892 197 S HN 0.194 nan 8.310 nan 0.000 0.529 198 Q N 2.226 122.139 119.800 0.189 0.000 2.234 198 Q HA -0.021 4.318 4.340 -0.002 0.000 0.206 198 Q C 0.994 177.098 176.000 0.174 0.000 0.980 198 Q CA 1.655 57.559 55.803 0.168 0.000 0.869 198 Q CB -0.022 28.779 28.738 0.105 0.000 0.912 198 Q HN 0.697 nan 8.270 nan 0.000 0.436 199 N N -0.563 118.261 118.700 0.206 0.000 2.268 199 N HA 0.100 4.839 4.740 -0.002 0.000 0.204 199 N C 0.210 175.958 175.510 0.397 0.000 1.124 199 N CA 0.601 53.837 53.050 0.311 0.000 0.838 199 N CB 0.880 39.532 38.487 0.275 0.000 0.994 199 N HN 0.249 nan 8.380 nan 0.000 0.489 200 G N 0.364 109.329 108.800 0.275 0.000 3.182 200 G HA2 0.150 4.109 3.960 -0.002 0.000 0.167 200 G HA3 0.150 4.109 3.960 -0.002 0.000 0.167 200 G C 1.327 176.327 174.900 0.167 0.000 1.537 200 G CA 0.216 45.432 45.100 0.194 0.000 1.046 200 G HN 0.010 nan 8.290 nan 0.000 0.580 201 V N -3.063 116.790 119.914 -0.101 0.000 2.594 201 V HA -0.073 4.046 4.120 -0.002 0.000 0.253 201 V C 1.941 177.804 176.094 -0.385 0.000 1.069 201 V CA 1.356 63.448 62.300 -0.347 0.000 1.082 201 V CB -0.992 30.406 31.823 -0.709 0.000 0.680 201 V HN 0.561 nan 8.190 nan 0.000 0.469 202 W N 0.131 121.442 121.300 0.018 0.000 3.438 202 W HA 0.450 5.108 4.660 -0.002 0.000 0.322 202 W C 2.202 178.674 176.519 -0.078 0.000 1.261 202 W CA 0.369 57.695 57.345 -0.032 0.000 1.788 202 W CB -0.053 29.389 29.460 -0.030 0.000 1.065 202 W HN 0.147 nan 8.180 nan 0.000 0.715 203 S N -0.464 115.233 115.700 -0.005 0.000 2.559 203 S HA 0.064 4.533 4.470 -0.002 0.000 0.226 203 S C 0.294 174.624 174.600 -0.449 0.000 1.000 203 S CA -0.481 57.549 58.200 -0.283 0.000 0.948 203 S CB -0.282 62.605 63.200 -0.523 0.000 0.870 203 S HN 0.185 nan 8.310 nan 0.000 0.497 204 C N 3.218 122.391 119.300 -0.212 0.000 2.265 204 C HA 0.615 5.074 4.460 -0.002 0.000 0.332 204 C C 1.577 176.553 174.990 -0.024 0.000 1.248 204 C CA -0.188 58.757 59.018 -0.122 0.000 1.727 204 C CB -0.228 27.470 27.740 -0.070 0.000 2.348 204 C HN 0.573 nan 8.230 nan 0.000 0.519 205 T N 2.533 117.094 114.554 0.011 0.000 3.244 205 T HA 0.197 4.546 4.350 -0.002 0.000 0.254 205 T C 0.627 175.443 174.700 0.194 0.000 1.024 205 T CA -0.274 61.874 62.100 0.080 0.000 0.920 205 T CB -0.695 68.195 68.868 0.037 0.000 1.042 205 T HN 1.049 nan 8.240 nan 0.000 0.572 206 F N 1.094 121.045 119.950 0.003 0.000 3.039 206 F HA -0.323 4.203 4.527 -0.001 0.000 0.287 206 F C 0.805 176.624 175.800 0.031 0.000 0.956 206 F CA -0.682 57.329 58.000 0.018 0.000 0.971 206 F CB -1.518 37.491 39.000 0.016 0.000 0.943 206 F HN 0.096 nan 8.300 nan 0.000 0.766 207 V N 0.403 120.502 119.914 0.308 0.000 2.252 207 V HA -0.256 3.863 4.120 -0.002 0.000 0.249 207 V C 2.242 178.491 176.094 0.257 0.000 1.056 207 V CA 2.624 65.045 62.300 0.203 0.000 1.022 207 V CB -1.003 30.915 31.823 0.158 0.000 0.641 207 V HN 1.175 nan 8.190 nan 0.000 0.445 208 G N -2.440 106.586 108.800 0.377 0.000 2.232 208 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.226 208 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.226 208 G C 0.762 175.829 174.900 0.278 0.000 0.996 208 G CA 0.500 45.827 45.100 0.379 0.000 0.626 208 G HN 0.408 nan 8.290 nan 0.000 0.509 209 Y N 2.046 122.417 120.300 0.118 0.000 2.403 209 Y HA -0.131 4.418 4.550 -0.002 0.000 0.291 209 Y C 3.067 179.013 175.900 0.078 0.000 1.143 209 Y CA 2.098 60.249 58.100 0.086 0.000 1.257 209 Y CB -0.624 37.879 38.460 0.072 0.000 0.984 209 Y HN 0.764 nan 8.280 nan 0.000 0.550 210 C N -2.052 117.309 119.300 0.102 0.000 2.413 210 C HA -0.182 4.277 4.460 -0.002 0.000 0.278 210 C C 2.756 177.734 174.990 -0.021 0.000 1.224 210 C CA 1.289 60.313 59.018 0.011 0.000 1.732 210 C CB -1.461 26.291 27.740 0.021 0.000 2.050 210 C HN 0.456 nan 8.230 nan 0.000 0.463 211 S N 1.113 116.836 115.700 0.039 0.000 2.447 211 S HA -0.131 4.338 4.470 -0.002 0.000 0.233 211 S C 1.803 176.413 174.600 0.017 0.000 1.006 211 S CA 1.665 59.896 58.200 0.052 0.000 0.957 211 S CB -0.485 62.781 63.200 0.111 0.000 0.773 211 S HN 0.772 nan 8.310 nan 0.000 0.507 212 E N 1.587 121.761 120.200 -0.043 0.000 2.152 212 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 212 E C 1.756 178.247 176.600 -0.182 0.000 0.983 212 E CA 1.251 57.591 56.400 -0.101 0.000 0.818 212 E CB -0.035 29.587 29.700 -0.130 0.000 0.758 212 E HN 0.442 nan 8.360 nan 0.000 0.467 213 V N -2.339 117.410 119.914 -0.275 0.000 3.643 213 V HA 0.308 4.427 4.120 -0.002 0.000 0.280 213 V C 0.948 176.962 176.094 -0.134 0.000 1.351 213 V CA -0.418 61.739 62.300 -0.238 0.000 1.073 213 V CB -0.665 30.953 31.823 -0.341 0.000 0.863 213 V HN 0.131 nan 8.190 nan 0.000 0.436 214 C N 3.926 123.166 119.300 -0.102 0.000 2.616 214 C HA 0.261 4.720 4.460 -0.002 0.000 0.402 214 C C -0.346 174.526 174.990 -0.198 0.000 1.436 214 C CA 0.133 59.093 59.018 -0.096 0.000 1.521 214 C CB 0.318 28.032 27.740 -0.044 0.000 2.413 214 C HN 0.540 nan 8.230 nan 0.000 0.617 215 P HA 0.009 nan 4.420 nan 0.000 0.240 215 P C 1.186 178.180 177.300 -0.509 0.000 1.190 215 P CA 0.851 63.760 63.100 -0.317 0.000 0.781 215 P CB 0.069 31.673 31.700 -0.161 0.000 0.931 216 K N -0.879 119.307 120.400 -0.357 0.000 2.374 216 K HA 0.060 4.379 4.320 -0.002 0.000 0.196 216 K C -0.308 176.150 176.600 -0.237 0.000 1.023 216 K CA -0.010 56.110 56.287 -0.278 0.000 1.103 216 K CB -0.624 31.814 32.500 -0.105 0.000 0.848 216 K HN 0.274 nan 8.250 nan 0.000 0.528 217 H N -1.480 117.572 119.070 -0.031 0.000 2.750 217 H HA -0.108 4.448 4.556 -0.002 0.000 0.327 217 H C 0.903 176.192 175.328 -0.066 0.000 1.199 217 H CA 0.161 56.182 56.048 -0.045 0.000 1.149 217 H CB -2.191 27.538 29.762 -0.055 0.000 1.543 217 H HN -0.092 nan 8.280 nan 0.000 0.427 218 V N -0.803 119.127 119.914 0.027 0.000 2.719 218 V HA -0.122 3.998 4.120 -0.002 0.000 0.252 218 V C 1.438 177.568 176.094 0.061 0.000 1.065 218 V CA 1.119 63.438 62.300 0.033 0.000 1.086 218 V CB -0.150 31.727 31.823 0.090 0.000 0.700 218 V HN 0.850 nan 8.190 nan 0.000 0.467 219 D N -0.093 120.358 120.400 0.085 0.000 2.812 219 D HA -0.134 4.505 4.640 -0.002 0.000 0.237 219 D C -1.151 175.294 176.300 0.242 0.000 1.162 219 D CA 0.809 54.887 54.000 0.130 0.000 0.740 219 D CB -0.223 40.623 40.800 0.078 0.000 1.000 219 D HN 0.321 nan 8.370 nan 0.000 0.416 220 P HA -0.170 nan 4.420 nan 0.000 0.216 220 P C 1.380 178.680 177.300 0.001 0.000 1.153 220 P CA 1.854 65.017 63.100 0.106 0.000 0.848 220 P CB -0.081 31.642 31.700 0.039 0.000 0.787 221 A N 0.164 122.971 122.820 -0.022 0.000 2.076 221 A HA -0.055 4.264 4.320 -0.002 0.000 0.220 221 A C 2.386 179.775 177.584 -0.324 0.000 1.160 221 A CA 1.960 53.882 52.037 -0.193 0.000 0.653 221 A CB -1.327 17.629 19.000 -0.074 0.000 0.801 221 A HN 0.267 nan 8.150 nan 0.000 0.455 222 A N -0.430 122.354 122.820 -0.060 0.000 1.935 222 A HA 0.356 4.675 4.320 -0.002 0.000 0.214 222 A C 2.453 179.973 177.584 -0.107 0.000 1.178 222 A CA 1.458 53.497 52.037 0.002 0.000 0.640 222 A CB -0.862 18.277 19.000 0.233 0.000 0.825 222 A HN 0.910 nan 8.150 nan 0.000 0.447 223 A N 0.573 123.305 122.820 -0.146 0.000 1.858 223 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 223 A C 2.081 179.282 177.584 -0.638 0.000 1.190 223 A CA 1.610 53.290 52.037 -0.596 0.000 0.617 223 A CB -0.762 17.919 19.000 -0.533 0.000 0.827 223 A HN 0.487 nan 8.150 nan 0.000 0.443 224 I N -0.573 119.752 120.570 -0.409 0.000 2.151 224 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 224 I C 2.822 178.667 176.117 -0.454 0.000 1.080 224 I CA 1.563 62.629 61.300 -0.390 0.000 1.339 224 I CB -0.534 37.293 38.000 -0.288 0.000 1.039 224 I HN 0.361 nan 8.210 nan 0.000 0.409 225 Q N 0.630 120.156 119.800 -0.456 0.000 2.061 225 Q HA -0.272 4.067 4.340 -0.002 0.000 0.204 225 Q C 2.253 178.064 176.000 -0.317 0.000 0.984 225 Q CA 1.873 57.448 55.803 -0.380 0.000 0.846 225 Q CB -0.385 28.148 28.738 -0.341 0.000 0.902 225 Q HN 0.631 nan 8.270 nan 0.000 0.421 226 Q N -0.858 118.726 119.800 -0.360 0.000 2.291 226 Q HA -0.078 4.261 4.340 -0.002 0.000 0.205 226 Q C 1.959 177.728 176.000 -0.385 0.000 0.970 226 Q CA 0.997 56.611 55.803 -0.315 0.000 0.876 226 Q CB -0.191 28.384 28.738 -0.272 0.000 0.935 226 Q HN 0.453 nan 8.270 nan 0.000 0.455 227 G N 1.403 109.865 108.800 -0.563 0.000 2.414 227 G HA2 -0.254 3.706 3.960 -0.002 0.000 0.215 227 G HA3 -0.254 3.706 3.960 -0.002 0.000 0.215 227 G C 1.181 175.876 174.900 -0.340 0.000 1.188 227 G CA 0.576 45.434 45.100 -0.404 0.000 0.783 227 G HN 0.188 nan 8.290 nan 0.000 0.537 228 K N -0.018 120.085 120.400 -0.495 0.000 2.089 228 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 228 K C 2.563 179.072 176.600 -0.151 0.000 1.048 228 K CA 1.516 57.411 56.287 -0.652 0.000 0.926 228 K CB -0.410 31.672 32.500 -0.697 0.000 0.714 228 K HN 0.247 nan 8.250 nan 0.000 0.448 229 V N 1.618 121.480 119.914 -0.086 0.000 2.343 229 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 229 V C 2.198 178.329 176.094 0.062 0.000 1.051 229 V CA 1.714 64.032 62.300 0.029 0.000 1.036 229 V CB -0.384 31.447 31.823 0.014 0.000 0.654 229 V HN 0.282 nan 8.190 nan 0.000 0.451 230 E N -0.056 120.161 120.200 0.027 0.000 2.112 230 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 230 E C 2.494 179.156 176.600 0.103 0.000 0.979 230 E CA 1.383 57.819 56.400 0.060 0.000 0.814 230 E CB -0.441 29.287 29.700 0.047 0.000 0.762 230 E HN 0.538 nan 8.360 nan 0.000 0.460 231 S N 1.065 116.821 115.700 0.095 0.000 2.382 231 S HA -0.139 4.330 4.470 -0.002 0.000 0.228 231 S C 2.140 177.001 174.600 0.434 0.000 1.027 231 S CA 1.785 60.114 58.200 0.216 0.000 0.991 231 S CB -0.117 63.136 63.200 0.088 0.000 0.823 231 S HN 0.323 nan 8.310 nan 0.000 0.469 232 S N 0.476 116.469 115.700 0.489 0.000 2.453 232 S HA 0.103 4.572 4.470 -0.002 0.000 0.231 232 S C 1.758 176.517 174.600 0.265 0.000 1.005 232 S CA 0.374 58.820 58.200 0.410 0.000 0.949 232 S CB -0.371 63.052 63.200 0.372 0.000 0.774 232 S HN 0.490 nan 8.310 nan 0.000 0.510 233 K N 0.813 121.336 120.400 0.204 0.000 2.217 233 K HA -0.040 4.279 4.320 -0.002 0.000 0.202 233 K C 1.513 178.200 176.600 0.145 0.000 1.051 233 K CA 1.212 57.587 56.287 0.146 0.000 0.952 233 K CB -0.294 32.269 32.500 0.105 0.000 0.736 233 K HN 0.365 nan 8.250 nan 0.000 0.453 234 D N 0.207 120.712 120.400 0.174 0.000 2.269 234 D HA -0.105 4.534 4.640 -0.002 0.000 0.208 234 D C 1.390 177.784 176.300 0.156 0.000 0.963 234 D CA 0.529 54.617 54.000 0.146 0.000 0.864 234 D CB 0.028 40.919 40.800 0.152 0.000 0.936 234 D HN 0.064 nan 8.370 nan 0.000 0.505 235 F N 0.051 120.047 119.950 0.077 0.000 2.416 235 F HA 0.122 4.648 4.527 -0.002 0.000 0.296 235 F C 2.016 177.826 175.800 0.016 0.000 1.099 235 F CA 0.417 58.436 58.000 0.032 0.000 1.427 235 F CB 0.111 39.108 39.000 -0.006 0.000 1.079 235 F HN -0.050 nan 8.300 nan 0.000 0.536 236 L N -0.692 120.656 121.223 0.208 0.000 2.068 236 L HA -0.128 4.211 4.340 -0.002 0.000 0.204 236 L C 2.121 179.016 176.870 0.043 0.000 1.076 236 L CA 1.222 56.136 54.840 0.124 0.000 0.753 236 L CB -0.343 41.785 42.059 0.116 0.000 0.910 236 L HN 0.028 nan 8.230 nan 0.000 0.439 237 I N 0.351 120.944 120.570 0.039 0.000 2.226 237 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 237 I C 2.308 178.410 176.117 -0.025 0.000 1.100 237 I CA 1.525 62.832 61.300 0.012 0.000 1.374 237 I CB -0.497 37.518 38.000 0.024 0.000 1.057 237 I HN 0.263 nan 8.210 nan 0.000 0.413 238 A N -1.287 121.497 122.820 -0.060 0.000 2.259 238 A HA 0.059 4.378 4.320 -0.002 0.000 0.208 238 A C 1.915 179.397 177.584 -0.170 0.000 1.201 238 A CA 0.997 52.969 52.037 -0.108 0.000 0.824 238 A CB -0.746 18.180 19.000 -0.123 0.000 0.838 238 A HN 0.381 nan 8.150 nan 0.000 0.485 239 T N -0.547 113.916 114.554 -0.151 0.000 3.014 239 T HA 0.192 4.541 4.350 -0.002 0.000 0.250 239 T C 1.517 176.179 174.700 -0.064 0.000 1.060 239 T CA 0.303 62.322 62.100 -0.135 0.000 1.040 239 T CB -0.040 68.755 68.868 -0.121 0.000 0.971 239 T HN 0.372 nan 8.240 nan 0.000 0.497 240 L N 0.687 121.884 121.223 -0.042 0.000 2.202 240 L HA 0.213 4.552 4.340 -0.002 0.000 0.205 240 L C 2.484 179.340 176.870 -0.024 0.000 1.083 240 L CA 0.654 55.481 54.840 -0.022 0.000 0.790 240 L CB -0.355 41.700 42.059 -0.007 0.000 0.942 240 L HN 0.097 nan 8.230 nan 0.000 0.452 241 K N 1.839 122.221 120.400 -0.030 0.000 2.009 241 K HA -0.088 4.231 4.320 -0.002 0.000 0.210 241 K C -1.292 175.292 176.600 -0.027 0.000 1.049 241 K CA 1.063 57.334 56.287 -0.025 0.000 0.929 241 K CB -1.490 30.994 32.500 -0.026 0.000 0.714 241 K HN 0.122 nan 8.250 nan 0.000 0.440 242 P HA 0.090 nan 4.420 nan 0.000 0.238 242 P C -1.149 176.134 177.300 -0.028 0.000 1.794 242 P CA -0.018 63.062 63.100 -0.033 0.000 1.088 242 P CB 0.000 31.674 31.700 -0.044 0.000 1.923 243 R N 0.000 120.488 120.500 -0.020 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 243 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535