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 1kie_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH AGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMCXXXX DATA SEQUENCE XXXXXXXXYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 K N 1.955 122.344 120.400 -0.018 0.000 2.110 3 K HA 0.578 4.853 4.320 -0.074 0.000 0.263 3 K C -0.592 175.992 176.600 -0.026 0.000 0.975 3 K CA -0.891 55.384 56.287 -0.021 0.000 0.895 3 K CB 0.977 33.465 32.500 -0.020 0.000 1.060 3 K HN 0.490 nan 8.250 nan 0.000 0.448 4 N N 1.262 119.944 118.700 -0.029 0.000 2.483 4 N HA 0.122 4.817 4.740 -0.074 0.000 0.264 4 N C -0.881 174.601 175.510 -0.047 0.000 1.197 4 N CA -0.167 52.859 53.050 -0.039 0.000 0.927 4 N CB 1.068 39.533 38.487 -0.037 0.000 1.065 4 N HN 0.354 nan 8.380 nan 0.000 0.461 5 V N 2.009 121.882 119.914 -0.070 0.000 2.789 5 V HA 0.446 4.522 4.120 -0.074 0.000 0.311 5 V C -0.192 175.833 176.094 -0.114 0.000 1.073 5 V CA -0.823 61.433 62.300 -0.073 0.000 0.921 5 V CB 2.479 34.260 31.823 -0.069 0.000 1.009 5 V HN 0.264 nan 8.190 nan 0.000 0.426 6 V N 4.705 124.571 119.914 -0.080 0.000 2.540 6 V HA 0.510 4.586 4.120 -0.074 0.000 0.302 6 V C -0.715 175.348 176.094 -0.052 0.000 1.035 6 V CA -0.645 61.602 62.300 -0.090 0.000 0.873 6 V CB 1.870 33.674 31.823 -0.032 0.000 0.992 6 V HN 0.679 nan 8.190 nan 0.000 0.428 7 L N 4.269 125.457 121.223 -0.059 0.000 2.272 7 L HA 0.648 4.944 4.340 -0.074 0.000 0.289 7 L C -0.495 176.411 176.870 0.059 0.000 1.032 7 L CA 0.248 55.096 54.840 0.013 0.000 0.810 7 L CB 1.307 43.380 42.059 0.024 0.000 1.205 7 L HN 0.686 nan 8.230 nan 0.000 0.422 8 D N 3.733 124.161 120.400 0.047 0.000 2.472 8 D HA 0.298 4.893 4.640 -0.074 0.000 0.234 8 D C -0.716 175.586 176.300 0.002 0.000 1.088 8 D CA -0.107 53.892 54.000 -0.002 0.000 0.882 8 D CB 0.335 41.141 40.800 0.009 0.000 1.037 8 D HN 0.770 nan 8.370 nan 0.000 0.520 9 H N 0.489 119.505 119.070 -0.090 0.000 2.812 9 H HA 0.785 5.295 4.556 -0.076 0.000 0.355 9 H C -0.403 174.800 175.328 -0.208 0.000 1.207 9 H CA -0.984 54.972 56.048 -0.154 0.000 1.217 9 H CB 1.515 31.160 29.762 -0.196 0.000 1.874 9 H HN 0.044 nan 8.280 nan 0.000 0.581 10 A N -0.155 122.600 122.820 -0.108 0.000 2.430 10 A HA 0.455 4.731 4.320 -0.074 0.000 0.243 10 A C 1.616 179.101 177.584 -0.166 0.000 1.254 10 A CA 0.044 51.938 52.037 -0.239 0.000 0.914 10 A CB -1.084 17.726 19.000 -0.316 0.000 0.998 10 A HN 1.645 nan 8.150 nan 0.000 0.515 11 G N 0.017 108.830 108.800 0.022 0.000 2.179 11 G HA2 -0.288 3.627 3.960 -0.074 0.000 0.257 11 G HA3 -0.288 3.627 3.960 -0.074 0.000 0.257 11 G C 0.201 174.921 174.900 -0.300 0.000 1.010 11 G CA 0.448 45.397 45.100 -0.251 0.000 0.736 11 G HN 0.577 nan 8.290 nan 0.000 0.513 12 N N -0.802 117.701 118.700 -0.328 0.000 2.538 12 N HA 0.493 5.189 4.740 -0.074 0.000 0.292 12 N C 2.100 177.590 175.510 -0.034 0.000 1.262 12 N CA -0.341 52.648 53.050 -0.103 0.000 0.976 12 N CB 0.646 39.084 38.487 -0.082 0.000 1.161 12 N HN 0.010 nan 8.380 nan 0.000 0.598 13 L N 0.190 121.515 121.223 0.171 0.000 2.013 13 L HA -0.237 4.058 4.340 -0.074 0.000 0.212 13 L C 1.764 178.806 176.870 0.288 0.000 1.073 13 L CA 1.539 56.556 54.840 0.294 0.000 0.753 13 L CB -0.549 41.686 42.059 0.294 0.000 0.890 13 L HN 0.651 nan 8.230 nan 0.000 0.432 14 D N -0.952 119.623 120.400 0.291 0.000 2.269 14 D HA -0.173 4.423 4.640 -0.074 0.000 0.208 14 D C 1.338 177.707 176.300 0.116 0.000 0.963 14 D CA 1.048 55.258 54.000 0.349 0.000 0.864 14 D CB -0.474 40.628 40.800 0.504 0.000 0.936 14 D HN 0.384 nan 8.370 nan 0.000 0.505 15 D N 0.045 120.374 120.400 -0.119 0.000 2.144 15 D HA -0.096 4.499 4.640 -0.074 0.000 0.199 15 D C 1.613 177.652 176.300 -0.436 0.000 0.984 15 D CA 0.969 54.761 54.000 -0.347 0.000 0.834 15 D CB -0.348 40.089 40.800 -0.606 0.000 0.955 15 D HN 0.276 nan 8.370 nan 0.000 0.465 16 F N -0.022 119.847 119.950 -0.135 0.000 2.293 16 F HA -0.068 4.414 4.527 -0.074 0.000 0.297 16 F C 2.256 177.984 175.800 -0.121 0.000 1.089 16 F CA 0.066 57.964 58.000 -0.171 0.000 1.377 16 F CB -0.148 38.770 39.000 -0.136 0.000 1.051 16 F HN -0.133 nan 8.300 nan 0.000 0.511 17 V N 0.130 120.102 119.914 0.097 0.000 2.427 17 V HA -0.278 3.798 4.120 -0.074 0.000 0.248 17 V C 2.564 178.649 176.094 -0.016 0.000 1.051 17 V CA 1.707 63.988 62.300 -0.032 0.000 1.048 17 V CB -1.140 30.651 31.823 -0.053 0.000 0.666 17 V HN 0.354 nan 8.190 nan 0.000 0.456 18 A N -0.374 122.462 122.820 0.027 0.000 1.902 18 A HA -0.281 3.995 4.320 -0.074 0.000 0.217 18 A C 2.291 179.861 177.584 -0.023 0.000 1.181 18 A CA 2.367 54.412 52.037 0.014 0.000 0.623 18 A CB -0.528 18.477 19.000 0.008 0.000 0.818 18 A HN 0.514 nan 8.150 nan 0.000 0.443 19 M N -0.301 119.271 119.600 -0.047 0.000 2.117 19 M HA -0.135 4.300 4.480 -0.074 0.000 0.262 19 M C 1.915 178.207 176.300 -0.014 0.000 1.065 19 M CA 1.949 57.231 55.300 -0.030 0.000 1.114 19 M CB -0.224 32.372 32.600 -0.007 0.000 1.361 19 M HN 0.217 nan 8.290 nan 0.000 0.408 20 V N 0.950 120.848 119.914 -0.026 0.000 2.343 20 V HA -0.295 3.781 4.120 -0.074 0.000 0.247 20 V C 2.390 178.448 176.094 -0.061 0.000 1.051 20 V CA 1.670 63.939 62.300 -0.052 0.000 1.036 20 V CB -0.689 31.075 31.823 -0.099 0.000 0.654 20 V HN 0.530 nan 8.190 nan 0.000 0.451 21 L N -0.893 120.293 121.223 -0.062 0.000 2.017 21 L HA -0.204 4.091 4.340 -0.074 0.000 0.208 21 L C 2.406 179.251 176.870 -0.043 0.000 1.073 21 L CA 1.670 56.475 54.840 -0.059 0.000 0.745 21 L CB -0.407 41.637 42.059 -0.025 0.000 0.894 21 L HN 0.307 nan 8.230 nan 0.000 0.432 22 L N -0.789 120.415 121.223 -0.032 0.000 1.994 22 L HA -0.204 4.092 4.340 -0.074 0.000 0.208 22 L C 2.853 179.701 176.870 -0.036 0.000 1.071 22 L CA 1.315 56.134 54.840 -0.036 0.000 0.745 22 L CB -0.791 41.239 42.059 -0.048 0.000 0.892 22 L HN 0.240 nan 8.230 nan 0.000 0.431 23 A N 0.229 123.035 122.820 -0.023 0.000 1.902 23 A HA -0.217 4.059 4.320 -0.074 0.000 0.217 23 A C 2.499 180.084 177.584 0.002 0.000 1.181 23 A CA 2.068 54.112 52.037 0.011 0.000 0.623 23 A CB -0.742 18.297 19.000 0.065 0.000 0.818 23 A HN 0.542 nan 8.150 nan 0.000 0.443 24 S N -0.085 115.601 115.700 -0.024 0.000 2.453 24 S HA -0.043 4.383 4.470 -0.074 0.000 0.231 24 S C 0.790 175.363 174.600 -0.046 0.000 1.005 24 S CA 0.643 58.819 58.200 -0.040 0.000 0.949 24 S CB -0.439 62.720 63.200 -0.069 0.000 0.774 24 S HN 0.527 nan 8.310 nan 0.000 0.510 25 N N 2.763 121.437 118.700 -0.043 0.000 3.298 25 N HA 0.122 4.818 4.740 -0.074 0.000 0.292 25 N C 0.797 176.290 175.510 -0.028 0.000 1.271 25 N CA 0.581 53.605 53.050 -0.043 0.000 1.184 25 N CB 0.890 39.349 38.487 -0.047 0.000 1.452 25 N HN 0.653 nan 8.380 nan 0.000 0.534 26 T N -3.372 111.170 114.554 -0.020 0.000 2.881 26 T HA -0.175 4.131 4.350 -0.074 0.000 0.270 26 T C 1.670 176.364 174.700 -0.011 0.000 1.068 26 T CA 1.120 63.214 62.100 -0.009 0.000 1.131 26 T CB 0.037 68.904 68.868 -0.000 0.000 0.871 26 T HN 0.248 nan 8.240 nan 0.000 0.479 27 E N 1.266 121.456 120.200 -0.016 0.000 2.110 27 E HA -0.105 4.201 4.350 -0.074 0.000 0.193 27 E C 1.990 178.582 176.600 -0.013 0.000 0.988 27 E CA 1.306 57.698 56.400 -0.013 0.000 0.804 27 E CB -0.324 29.366 29.700 -0.015 0.000 0.745 27 E HN 0.716 nan 8.360 nan 0.000 0.458 28 K N -1.270 119.120 120.400 -0.016 0.000 2.335 28 K HA 0.277 4.552 4.320 -0.074 0.000 0.195 28 K C -0.242 176.347 176.600 -0.020 0.000 1.058 28 K CA 0.234 56.511 56.287 -0.017 0.000 0.988 28 K CB 1.401 33.890 32.500 -0.017 0.000 0.880 28 K HN 0.122 nan 8.250 nan 0.000 0.513 29 V N 1.349 121.250 119.914 -0.021 0.000 2.531 29 V HA 0.397 4.472 4.120 -0.074 0.000 0.301 29 V C -0.920 175.157 176.094 -0.028 0.000 1.034 29 V CA -1.021 61.263 62.300 -0.028 0.000 0.865 29 V CB 1.823 33.626 31.823 -0.034 0.000 0.995 29 V HN 0.025 nan 8.190 nan 0.000 0.424 30 R N 4.260 124.740 120.500 -0.033 0.000 2.272 30 R HA 0.476 4.771 4.340 -0.074 0.000 0.323 30 R C -1.180 175.077 176.300 -0.071 0.000 1.002 30 R CA -0.782 55.302 56.100 -0.027 0.000 0.900 30 R CB 0.957 31.250 30.300 -0.013 0.000 1.151 30 R HN 0.598 nan 8.270 nan 0.000 0.507 31 L N 7.562 128.717 121.223 -0.113 0.000 2.407 31 L HA 0.180 4.475 4.340 -0.074 0.000 0.282 31 L C 0.687 177.348 176.870 -0.349 0.000 1.110 31 L CA 0.327 54.986 54.840 -0.301 0.000 0.863 31 L CB 0.699 42.509 42.059 -0.416 0.000 1.207 31 L HN 0.767 nan 8.230 nan 0.000 0.454 32 I N 1.735 122.144 120.570 -0.268 0.000 3.956 32 I HA 0.633 4.759 4.170 -0.074 0.000 0.333 32 I C 0.645 176.696 176.117 -0.110 0.000 1.302 32 I CA 0.123 61.354 61.300 -0.115 0.000 1.122 32 I CB -0.198 37.772 38.000 -0.050 0.000 1.013 32 I HN 0.603 nan 8.210 nan 0.000 0.405 33 G N 0.755 109.321 108.800 -0.390 0.000 2.340 33 G HA2 0.624 4.539 3.960 -0.074 0.000 0.298 33 G HA3 0.624 4.539 3.960 -0.074 0.000 0.298 33 G C -2.009 172.779 174.900 -0.187 0.000 1.498 33 G CA -0.156 44.867 45.100 -0.129 0.000 0.847 33 G HN 0.485 nan 8.290 nan 0.000 0.594 34 A N -0.317 122.561 122.820 0.096 0.000 2.587 34 A HA 0.998 5.273 4.320 -0.074 0.000 0.293 34 A C -0.832 176.822 177.584 0.116 0.000 1.087 34 A CA -0.370 51.738 52.037 0.119 0.000 0.692 34 A CB 1.549 20.724 19.000 0.292 0.000 1.291 34 A HN 2.137 nan 8.150 nan 0.000 0.407 35 L N -1.211 120.027 121.223 0.026 0.000 2.409 35 L HA 0.922 5.217 4.340 -0.074 0.000 0.262 35 L C -0.653 176.057 176.870 -0.266 0.000 0.992 35 L CA -0.775 54.038 54.840 -0.044 0.000 0.817 35 L CB 1.540 43.560 42.059 -0.064 0.000 1.350 35 L HN 0.764 nan 8.230 nan 0.000 0.411 36 C N 0.876 120.021 119.300 -0.257 0.000 2.456 36 C HA 0.850 5.265 4.460 -0.074 0.000 0.325 36 C C 0.180 175.006 174.990 -0.274 0.000 1.217 36 C CA 0.235 58.971 59.018 -0.469 0.000 1.687 36 C CB 1.681 29.264 27.740 -0.261 0.000 2.270 36 C HN 0.962 nan 8.230 nan 0.000 0.499 37 T N 3.103 117.470 114.554 -0.312 0.000 2.856 37 T HA 0.241 4.546 4.350 -0.074 0.000 0.283 37 T C -0.393 174.170 174.700 -0.228 0.000 1.008 37 T CA -0.026 61.928 62.100 -0.242 0.000 0.997 37 T CB 1.330 70.003 68.868 -0.325 0.000 0.992 37 T HN 0.737 nan 8.240 nan 0.000 0.454 38 D N 1.855 122.212 120.400 -0.072 0.000 2.934 38 D HA 0.430 5.026 4.640 -0.074 0.000 0.237 38 D C 0.786 177.140 176.300 0.090 0.000 1.158 38 D CA -0.219 53.805 54.000 0.041 0.000 0.971 38 D CB -0.317 40.605 40.800 0.204 0.000 1.123 38 D HN 0.575 nan 8.370 nan 0.000 0.467 39 A N 0.676 123.292 122.820 -0.340 0.000 2.686 39 A HA 0.131 4.407 4.320 -0.074 0.000 0.221 39 A C 1.677 178.720 177.584 -0.903 0.000 2.249 39 A CA 0.174 51.854 52.037 -0.594 0.000 1.005 39 A CB -0.375 17.754 19.000 -1.452 0.000 1.391 39 A HN 0.233 nan 8.150 nan 0.000 0.536 40 D N -0.284 119.724 120.400 -0.654 0.000 2.127 40 D HA -0.090 4.506 4.640 -0.074 0.000 0.190 40 D C 0.592 176.553 176.300 -0.564 0.000 1.000 40 D CA 1.490 55.157 54.000 -0.556 0.000 0.839 40 D CB -0.331 40.260 40.800 -0.348 0.000 0.955 40 D HN 0.407 nan 8.370 nan 0.000 0.446 41 C N -0.776 118.301 119.300 -0.372 0.000 2.848 41 C HA 0.414 4.829 4.460 -0.074 0.000 0.317 41 C C -0.116 174.833 174.990 -0.068 0.000 1.260 41 C CA -1.316 57.586 59.018 -0.194 0.000 1.656 41 C CB 0.948 28.662 27.740 -0.043 0.000 2.174 41 C HN 0.215 nan 8.230 nan 0.000 0.479 42 F N 1.637 121.510 119.950 -0.127 0.000 2.569 42 F HA 0.074 4.557 4.527 -0.073 0.000 0.395 42 F C 1.270 177.071 175.800 0.001 0.000 1.028 42 F CA 0.174 58.143 58.000 -0.052 0.000 1.158 42 F CB 0.239 39.231 39.000 -0.014 0.000 1.023 42 F HN 0.436 nan 8.300 nan 0.000 0.547 43 V N 5.555 125.356 119.914 -0.189 0.000 2.453 43 V HA -0.303 3.772 4.120 -0.074 0.000 0.252 43 V C 2.137 177.973 176.094 -0.429 0.000 1.068 43 V CA 2.621 64.758 62.300 -0.272 0.000 1.070 43 V CB -0.385 31.347 31.823 -0.152 0.000 0.664 43 V HN 0.864 nan 8.190 nan 0.000 0.461 44 E N 0.573 120.120 120.200 -1.089 0.000 2.077 44 E HA -0.184 4.121 4.350 -0.074 0.000 0.193 44 E C 1.947 178.431 176.600 -0.194 0.000 0.989 44 E CA 1.839 57.858 56.400 -0.636 0.000 0.800 44 E CB -0.322 28.866 29.700 -0.853 0.000 0.746 44 E HN 0.714 nan 8.360 nan 0.000 0.452 45 N N -0.129 118.416 118.700 -0.258 0.000 2.106 45 N HA -0.089 4.606 4.740 -0.074 0.000 0.188 45 N C 1.856 177.422 175.510 0.095 0.000 1.029 45 N CA 1.367 54.423 53.050 0.010 0.000 0.848 45 N CB -0.910 37.628 38.487 0.086 0.000 1.007 45 N HN 0.324 nan 8.380 nan 0.000 0.423 46 G N 0.522 109.412 108.800 0.150 0.000 2.422 46 G HA2 -0.252 3.663 3.960 -0.074 0.000 0.218 46 G HA3 -0.252 3.663 3.960 -0.074 0.000 0.218 46 G C 1.392 176.508 174.900 0.360 0.000 1.146 46 G CA 0.356 45.696 45.100 0.400 0.000 0.769 46 G HN 0.288 nan 8.290 nan 0.000 0.547 47 F N 2.250 122.241 119.950 0.068 0.000 2.069 47 F HA -0.101 4.380 4.527 -0.076 0.000 0.298 47 F C 2.413 178.257 175.800 0.073 0.000 1.113 47 F CA 1.868 59.923 58.000 0.091 0.000 1.214 47 F CB -0.295 38.743 39.000 0.064 0.000 0.978 47 F HN 0.051 nan 8.300 nan 0.000 0.474 48 N N 0.490 119.221 118.700 0.051 0.000 2.120 48 N HA -0.145 4.551 4.740 -0.074 0.000 0.188 48 N C 2.083 177.317 175.510 -0.460 0.000 1.024 48 N CA 1.673 54.645 53.050 -0.130 0.000 0.852 48 N CB -0.632 37.935 38.487 0.133 0.000 1.003 48 N HN 0.268 nan 8.380 nan 0.000 0.424 49 V N 1.269 120.990 119.914 -0.321 0.000 2.295 49 V HA -0.205 3.870 4.120 -0.074 0.000 0.246 49 V C 2.234 177.992 176.094 -0.560 0.000 1.049 49 V CA 1.776 63.748 62.300 -0.546 0.000 1.024 49 V CB -0.985 30.298 31.823 -0.901 0.000 0.648 49 V HN 0.338 nan 8.190 nan 0.000 0.447 50 T N 0.414 114.808 114.554 -0.267 0.000 2.684 50 T HA -0.172 4.134 4.350 -0.074 0.000 0.267 50 T C 1.907 176.281 174.700 -0.544 0.000 1.036 50 T CA 1.726 63.740 62.100 -0.143 0.000 1.148 50 T CB -0.771 68.204 68.868 0.178 0.000 0.863 50 T HN 0.626 nan 8.240 nan 0.000 0.436 51 G N 1.436 109.557 108.800 -1.133 0.000 2.418 51 G HA2 -0.205 3.711 3.960 -0.074 0.000 0.217 51 G HA3 -0.205 3.711 3.960 -0.074 0.000 0.217 51 G C 1.618 175.649 174.900 -1.447 0.000 1.158 51 G CA 0.703 44.573 45.100 -2.050 0.000 0.771 51 G HN 0.437 nan 8.290 nan 0.000 0.545 52 K N -0.236 119.430 120.400 -1.223 0.000 2.097 52 K HA 0.112 4.387 4.320 -0.074 0.000 0.205 52 K C 2.412 178.760 176.600 -0.420 0.000 1.050 52 K CA 0.665 56.547 56.287 -0.675 0.000 0.938 52 K CB -0.158 32.042 32.500 -0.501 0.000 0.718 52 K HN 0.326 nan 8.250 nan 0.000 0.442 53 I N 0.964 121.289 120.570 -0.408 0.000 2.286 53 I HA -0.264 3.861 4.170 -0.074 0.000 0.245 53 I C 2.621 178.627 176.117 -0.186 0.000 1.104 53 I CA 0.946 62.094 61.300 -0.253 0.000 1.397 53 I CB -0.142 37.730 38.000 -0.214 0.000 1.072 53 I HN 0.238 nan 8.210 nan 0.000 0.417 54 M N 0.325 119.779 119.600 -0.243 0.000 2.080 54 M HA -0.287 4.148 4.480 -0.074 0.000 0.260 54 M C 2.520 178.726 176.300 -0.155 0.000 1.068 54 M CA 2.148 57.320 55.300 -0.213 0.000 1.109 54 M CB -0.234 32.072 32.600 -0.491 0.000 1.342 54 M HN 0.349 nan 8.290 nan 0.000 0.405 55 C N 0.257 119.443 119.300 -0.190 0.000 2.440 55 C HA -0.103 4.312 4.460 -0.074 0.000 0.278 55 C C 2.637 177.626 174.990 -0.002 0.000 1.295 55 C CA 0.803 59.791 59.018 -0.050 0.000 1.738 55 C CB -1.284 26.444 27.740 -0.019 0.000 1.987 55 C HN 0.731 nan 8.230 nan 0.000 0.492 56 L N 0.343 121.528 121.223 -0.064 0.000 2.042 56 L HA -0.217 4.079 4.340 -0.074 0.000 0.210 56 L C 2.446 179.306 176.870 -0.017 0.000 1.076 56 L CA 1.918 56.732 54.840 -0.044 0.000 0.749 56 L CB -0.283 41.729 42.059 -0.078 0.000 0.893 56 L HN 0.325 nan 8.230 nan 0.000 0.432 57 M N -1.674 117.919 119.600 -0.013 0.000 2.254 57 M HA -0.172 4.263 4.480 -0.074 0.000 0.265 57 M C 2.163 178.483 176.300 0.033 0.000 1.066 57 M CA 1.325 56.631 55.300 0.009 0.000 1.123 57 M CB -0.481 32.132 32.600 0.021 0.000 1.388 57 M HN 0.388 nan 8.290 nan 0.000 0.425 58 H N 1.003 120.054 119.070 -0.032 0.000 2.321 58 H HA -0.076 4.435 4.556 -0.075 0.000 0.300 58 H C 1.727 177.048 175.328 -0.011 0.000 1.087 58 H CA 1.897 57.933 56.048 -0.019 0.000 1.319 58 H CB 0.054 29.795 29.762 -0.036 0.000 1.379 58 H HN 0.239 nan 8.280 nan 0.000 0.501 59 N N -0.006 118.681 118.700 -0.022 0.000 2.396 59 N HA -0.085 4.610 4.740 -0.074 0.000 0.180 59 N C 0.783 176.247 175.510 -0.076 0.000 1.028 59 N CA 1.159 54.170 53.050 -0.066 0.000 0.893 59 N CB -0.070 38.425 38.487 0.013 0.000 0.967 59 N HN 0.519 nan 8.380 nan 0.000 0.440 60 N N -0.445 118.223 118.700 -0.052 0.000 2.294 60 N HA 0.165 4.861 4.740 -0.074 0.000 0.186 60 N C 0.902 176.395 175.510 -0.030 0.000 1.107 60 N CA 0.192 53.222 53.050 -0.033 0.000 0.884 60 N CB 0.398 38.879 38.487 -0.009 0.000 1.030 60 N HN 0.266 nan 8.380 nan 0.000 0.482 61 M N -2.524 117.048 119.600 -0.046 0.000 2.821 61 M HA 0.447 4.882 4.480 -0.074 0.000 0.432 61 M C -0.876 175.391 176.300 -0.056 0.000 1.291 61 M CA -0.381 54.898 55.300 -0.035 0.000 0.838 61 M CB 0.551 33.143 32.600 -0.013 0.000 1.505 61 M HN -0.243 nan 8.290 nan 0.000 0.523 62 N N 1.540 120.164 118.700 -0.127 0.000 2.725 62 N HA -0.164 4.531 4.740 -0.074 0.000 0.249 62 N C -0.508 174.971 175.510 -0.053 0.000 1.103 62 N CA 0.659 53.600 53.050 -0.181 0.000 0.707 62 N CB -1.497 36.926 38.487 -0.107 0.000 1.043 62 N HN 0.616 nan 8.380 nan 0.000 0.553 63 L N 1.224 122.458 121.223 0.019 0.000 2.534 63 L HA 0.222 4.517 4.340 -0.074 0.000 0.271 63 L C -1.835 175.204 176.870 0.282 0.000 1.178 63 L CA -0.691 54.231 54.840 0.136 0.000 0.907 63 L CB 0.175 42.324 42.059 0.149 0.000 1.164 63 L HN -0.062 nan 8.230 nan 0.000 0.482 64 P HA 0.093 nan 4.420 nan 0.000 0.268 64 P C -0.558 176.879 177.300 0.228 0.000 1.204 64 P CA -0.113 63.144 63.100 0.263 0.000 0.768 64 P CB 0.479 32.290 31.700 0.185 0.000 0.842 65 L N 3.871 125.111 121.223 0.028 0.000 2.467 65 L HA 0.305 4.600 4.340 -0.074 0.000 0.270 65 L C 0.426 177.293 176.870 -0.005 0.000 1.205 65 L CA 0.306 55.033 54.840 -0.189 0.000 0.828 65 L CB -0.339 41.541 42.059 -0.297 0.000 1.101 65 L HN 0.424 nan 8.230 nan 0.000 0.479 66 F N 0.236 120.200 119.950 0.023 0.000 2.662 66 F HA 0.688 5.174 4.527 -0.069 0.000 0.312 66 F C -2.838 172.993 175.800 0.052 0.000 1.113 66 F CA -2.922 55.094 58.000 0.027 0.000 0.951 66 F CB 0.332 39.341 39.000 0.014 0.000 1.344 66 F HN 0.136 nan 8.300 nan 0.000 0.462 67 P HA 0.379 nan 4.420 nan 0.000 0.271 67 P C -0.836 176.615 177.300 0.251 0.000 1.216 67 P CA 0.184 63.367 63.100 0.140 0.000 0.776 67 P CB 1.565 33.075 31.700 -0.317 0.000 0.881 68 I N 1.637 122.397 120.570 0.316 0.000 2.447 68 I HA 0.504 4.629 4.170 -0.074 0.000 0.287 68 I C 0.502 176.915 176.117 0.493 0.000 1.023 68 I CA -0.471 61.054 61.300 0.375 0.000 1.083 68 I CB 2.292 40.484 38.000 0.319 0.000 1.245 68 I HN 0.355 nan 8.210 nan 0.000 0.434 69 G N 4.807 113.792 108.800 0.309 0.000 2.542 69 G HA2 0.545 4.460 3.960 -0.074 0.000 0.311 69 G HA3 0.545 4.460 3.960 -0.074 0.000 0.311 69 G C -1.108 173.868 174.900 0.128 0.000 1.298 69 G CA -0.677 44.577 45.100 0.256 0.000 0.973 69 G HN 0.446 nan 8.290 nan 0.000 0.487 70 K N 1.178 121.577 120.400 -0.001 0.000 2.258 70 K HA 0.367 4.643 4.320 -0.074 0.000 0.284 70 K C 0.311 176.847 176.600 -0.107 0.000 1.051 70 K CA -0.225 56.002 56.287 -0.100 0.000 0.923 70 K CB 1.567 33.909 32.500 -0.263 0.000 1.046 70 K HN 0.423 nan 8.250 nan 0.000 0.474 71 S N 1.751 117.383 115.700 -0.112 0.000 2.565 71 S HA 0.216 4.641 4.470 -0.074 0.000 0.276 71 S C 0.924 175.468 174.600 -0.092 0.000 1.326 71 S CA -0.423 57.696 58.200 -0.134 0.000 1.045 71 S CB 1.038 64.161 63.200 -0.128 0.000 0.918 71 S HN 0.686 nan 8.310 nan 0.000 0.505 72 A N 3.862 126.608 122.820 -0.123 0.000 2.251 72 A HA 0.546 4.822 4.320 -0.074 0.000 0.209 72 A C 1.106 178.694 177.584 0.006 0.000 1.187 72 A CA 0.414 52.415 52.037 -0.059 0.000 0.823 72 A CB -0.851 18.096 19.000 -0.088 0.000 0.846 72 A HN 1.229 nan 8.150 nan 0.000 0.486 73 A N 0.145 122.979 122.820 0.022 0.000 2.565 73 A HA 0.397 4.673 4.320 -0.074 0.000 0.237 73 A C 0.591 178.335 177.584 0.266 0.000 1.053 73 A CA 1.130 53.258 52.037 0.152 0.000 0.755 73 A CB -0.250 18.897 19.000 0.245 0.000 0.980 73 A HN 0.420 nan 8.150 nan 0.000 0.506 74 T N 1.111 115.747 114.554 0.136 0.000 2.888 74 T HA 0.607 4.913 4.350 -0.074 0.000 0.284 74 T C 0.252 174.702 174.700 -0.416 0.000 1.017 74 T CA 0.060 62.174 62.100 0.022 0.000 1.022 74 T CB 0.887 69.735 68.868 -0.033 0.000 1.013 74 T HN 1.516 nan 8.240 nan 0.000 0.465 75 A N 3.173 125.497 122.820 -0.827 0.000 2.425 75 A HA 0.430 4.705 4.320 -0.074 0.000 0.242 75 A C 1.369 178.415 177.584 -0.896 0.000 1.077 75 A CA -0.336 50.657 52.037 -1.741 0.000 0.781 75 A CB 0.128 18.169 19.000 -1.598 0.000 1.020 75 A HN 0.804 nan 8.150 nan 0.000 0.494 76 V N 1.666 121.090 119.914 -0.816 0.000 2.426 76 V HA 0.003 4.079 4.120 -0.074 0.000 0.242 76 V C 0.503 176.305 176.094 -0.486 0.000 1.036 76 V CA 1.209 63.225 62.300 -0.473 0.000 1.044 76 V CB -0.377 31.237 31.823 -0.348 0.000 0.688 76 V HN 0.808 nan 8.190 nan 0.000 0.462 77 N N 0.841 119.188 118.700 -0.589 0.000 2.564 77 N HA 0.342 5.038 4.740 -0.074 0.000 0.248 77 N C -2.909 172.380 175.510 -0.368 0.000 0.986 77 N CA -1.307 51.464 53.050 -0.467 0.000 0.921 77 N CB 1.659 39.676 38.487 -0.784 0.000 1.136 77 N HN 0.197 nan 8.380 nan 0.000 0.509 78 P HA 0.042 nan 4.420 nan 0.000 0.268 78 P C -0.283 176.773 177.300 -0.407 0.000 1.204 78 P CA -0.118 62.525 63.100 -0.761 0.000 0.768 78 P CB 0.050 31.357 31.700 -0.655 0.000 0.842 79 F N 4.153 124.273 119.950 0.283 0.000 2.571 79 F HA 0.141 4.623 4.527 -0.075 0.000 0.390 79 F C -0.993 174.846 175.800 0.065 0.000 1.043 79 F CA -2.261 55.762 58.000 0.038 0.000 1.164 79 F CB -1.144 37.784 39.000 -0.120 0.000 1.049 79 F HN 0.334 nan 8.300 nan 0.000 0.552 80 P HA -0.180 nan 4.420 nan 0.000 0.229 80 P C 0.400 177.811 177.300 0.184 0.000 1.150 80 P CA 0.777 64.045 63.100 0.279 0.000 0.765 80 P CB 0.199 32.165 31.700 0.443 0.000 0.783 81 K N -0.012 120.442 120.400 0.089 0.000 2.174 81 K HA 0.050 4.326 4.320 -0.074 0.000 0.247 81 K C 1.520 177.510 176.600 -1.018 0.000 1.056 81 K CA 1.655 57.521 56.287 -0.703 0.000 0.799 81 K CB -0.025 32.313 32.500 -0.270 0.000 1.066 81 K HN 0.179 nan 8.250 nan 0.000 0.530 82 E N -0.875 118.621 120.200 -1.174 0.000 1.175 82 E HA -0.056 4.250 4.350 -0.074 0.000 0.203 82 E C -0.272 176.043 176.600 -0.474 0.000 0.916 82 E CA 0.422 56.398 56.400 -0.705 0.000 0.885 82 E CB -1.165 28.047 29.700 -0.814 0.000 4.771 82 E HN 0.653 nan 8.360 nan 0.000 0.605 83 W N 1.422 122.732 121.300 0.016 0.000 1.317 83 W HA 0.572 5.187 4.660 -0.074 0.000 0.492 83 W C 1.010 177.516 176.519 -0.021 0.000 0.581 83 W CA -0.158 57.193 57.345 0.008 0.000 2.503 83 W CB -1.046 28.425 29.460 0.018 0.000 1.157 83 W HN 0.590 nan 8.180 nan 0.000 0.299 84 R N 1.284 121.789 120.500 0.008 0.000 2.565 84 R HA 0.469 4.764 4.340 -0.074 0.000 0.286 84 R C 0.832 177.165 176.300 0.056 0.000 1.256 84 R CA 0.150 56.238 56.100 -0.020 0.000 1.238 84 R CB -1.202 29.038 30.300 -0.100 0.000 1.153 84 R HN 0.833 nan 8.270 nan 0.000 0.553 85 C N 0.825 120.182 119.300 0.096 0.000 2.484 85 C HA 0.505 4.920 4.460 -0.074 0.000 0.305 85 C C 1.427 176.484 174.990 0.112 0.000 1.506 85 C CA 1.296 60.380 59.018 0.111 0.000 1.627 85 C CB -1.983 25.832 27.740 0.124 0.000 1.530 85 C HN 1.080 nan 8.230 nan 0.000 0.609 86 L N -2.801 118.489 121.223 0.112 0.000 3.146 86 L HA 0.928 5.223 4.340 -0.074 0.000 0.229 86 L C 2.243 179.200 176.870 0.143 0.000 2.007 86 L CA 0.580 55.511 54.840 0.151 0.000 2.100 86 L CB -0.857 41.346 42.059 0.240 0.000 2.137 86 L HN 1.793 nan 8.230 nan 0.000 0.564 87 A N -0.261 122.703 122.820 0.240 0.000 1.386 87 A HA -0.479 3.796 4.320 -0.074 0.000 0.382 87 A C 2.155 179.789 177.584 0.083 0.000 5.504 87 A CA 4.343 56.503 52.037 0.205 0.000 1.054 87 A CB -2.021 17.124 19.000 0.241 0.000 1.038 87 A HN 1.876 nan 8.150 nan 0.000 0.602 88 K N -0.394 120.066 120.400 0.100 0.000 1.991 88 K HA -0.168 4.108 4.320 -0.074 0.000 0.212 88 K C 1.843 178.474 176.600 0.051 0.000 1.049 88 K CA 2.285 58.626 56.287 0.090 0.000 0.932 88 K CB -0.454 32.108 32.500 0.102 0.000 0.717 88 K HN 0.691 nan 8.250 nan 0.000 0.441 89 N N 0.080 118.810 118.700 0.050 0.000 2.018 89 N HA -0.187 4.509 4.740 -0.074 0.000 0.196 89 N C 1.672 177.182 175.510 -0.000 0.000 1.043 89 N CA 1.812 54.882 53.050 0.032 0.000 0.856 89 N CB -0.324 38.190 38.487 0.045 0.000 1.042 89 N HN 0.220 nan 8.380 nan 0.000 0.423 90 M N 1.081 120.669 119.600 -0.019 0.000 2.144 90 M HA -0.158 4.278 4.480 -0.074 0.000 0.260 90 M C 1.561 177.783 176.300 -0.130 0.000 1.067 90 M CA 1.179 56.421 55.300 -0.097 0.000 1.095 90 M CB -1.304 31.185 32.600 -0.185 0.000 1.365 90 M HN 0.075 nan 8.290 nan 0.000 0.406 91 D N 0.477 120.819 120.400 -0.098 0.000 2.221 91 D HA -0.153 4.443 4.640 -0.074 0.000 0.204 91 D C 0.890 177.159 176.300 -0.052 0.000 0.982 91 D CA 1.040 54.988 54.000 -0.087 0.000 0.857 91 D CB 0.041 40.827 40.800 -0.025 0.000 0.934 91 D HN 0.281 nan 8.370 nan 0.000 0.475 92 D N -0.637 119.745 120.400 -0.031 0.000 2.349 92 D HA 0.036 4.632 4.640 -0.074 0.000 0.214 92 D C 0.625 176.909 176.300 -0.027 0.000 1.063 92 D CA -0.199 53.792 54.000 -0.016 0.000 0.847 92 D CB -0.208 40.594 40.800 0.004 0.000 0.933 92 D HN 0.319 nan 8.370 nan 0.000 0.513 93 M N 2.536 122.107 119.600 -0.048 0.000 2.252 93 M HA 0.023 4.459 4.480 -0.074 0.000 0.348 93 M C -1.440 174.830 176.300 -0.049 0.000 1.334 93 M CA -1.028 54.242 55.300 -0.049 0.000 1.071 93 M CB 1.390 33.946 32.600 -0.073 0.000 1.763 93 M HN -0.226 nan 8.290 nan 0.000 0.452 94 P HA -0.172 nan 4.420 nan 0.000 0.217 94 P C 1.261 178.535 177.300 -0.043 0.000 1.150 94 P CA 1.334 64.415 63.100 -0.033 0.000 0.832 94 P CB -0.154 31.533 31.700 -0.023 0.000 0.787 95 I N -0.615 119.925 120.570 -0.051 0.000 2.567 95 I HA -0.134 3.991 4.170 -0.074 0.000 0.257 95 I C 2.070 178.141 176.117 -0.075 0.000 1.184 95 I CA 1.179 62.444 61.300 -0.058 0.000 1.451 95 I CB -0.610 37.355 38.000 -0.060 0.000 1.089 95 I HN -0.167 nan 8.210 nan 0.000 0.441 96 L N -0.197 120.970 121.223 -0.093 0.000 2.607 96 L HA 0.156 4.451 4.340 -0.074 0.000 0.228 96 L C 0.705 177.519 176.870 -0.093 0.000 1.123 96 L CA 0.152 54.919 54.840 -0.123 0.000 0.890 96 L CB -0.340 41.611 42.059 -0.179 0.000 1.103 96 L HN 0.179 nan 8.230 nan 0.000 0.468 97 N N 0.583 119.248 118.700 -0.058 0.000 2.401 97 N HA 0.295 4.990 4.740 -0.074 0.000 0.264 97 N C 0.011 175.511 175.510 -0.018 0.000 1.238 97 N CA -0.036 52.996 53.050 -0.030 0.000 0.889 97 N CB 1.170 39.645 38.487 -0.021 0.000 1.196 97 N HN 0.208 nan 8.380 nan 0.000 0.511 98 I N 1.792 122.347 120.570 -0.024 0.000 2.533 98 I HA 0.071 4.197 4.170 -0.074 0.000 0.284 98 I C -1.113 175.002 176.117 -0.003 0.000 1.109 98 I CA -1.530 59.761 61.300 -0.016 0.000 1.412 98 I CB 1.007 38.994 38.000 -0.022 0.000 1.396 98 I HN -0.203 nan 8.210 nan 0.000 0.543 99 P HA -0.285 nan 4.420 nan 0.000 0.219 99 P C 1.258 178.567 177.300 0.015 0.000 1.161 99 P CA 1.695 64.800 63.100 0.009 0.000 0.909 99 P CB 0.030 31.733 31.700 0.004 0.000 0.793 100 E N -1.288 118.919 120.200 0.011 0.000 2.160 100 E HA -0.215 4.091 4.350 -0.074 0.000 0.195 100 E C 1.550 178.168 176.600 0.030 0.000 0.991 100 E CA 1.207 57.618 56.400 0.018 0.000 0.810 100 E CB -0.831 28.876 29.700 0.012 0.000 0.742 100 E HN 0.259 nan 8.360 nan 0.000 0.466 101 N N 0.922 119.636 118.700 0.023 0.000 2.220 101 N HA -0.061 4.635 4.740 -0.074 0.000 0.182 101 N C 2.068 177.616 175.510 0.063 0.000 1.023 101 N CA 1.275 54.342 53.050 0.028 0.000 0.856 101 N CB -0.302 38.179 38.487 -0.010 0.000 0.997 101 N HN 0.081 nan 8.380 nan 0.000 0.429 102 V N 2.222 122.172 119.914 0.060 0.000 2.407 102 V HA -0.205 3.870 4.120 -0.074 0.000 0.248 102 V C 2.807 178.970 176.094 0.114 0.000 1.055 102 V CA 2.437 64.805 62.300 0.114 0.000 1.049 102 V CB -1.162 30.706 31.823 0.074 0.000 0.662 102 V HN 0.481 nan 8.190 nan 0.000 0.455 103 E N 0.143 120.380 120.200 0.062 0.000 2.077 103 E HA -0.270 4.036 4.350 -0.074 0.000 0.193 103 E C 2.085 178.707 176.600 0.037 0.000 0.989 103 E CA 1.769 58.190 56.400 0.035 0.000 0.800 103 E CB -0.668 29.044 29.700 0.021 0.000 0.746 103 E HN 0.493 nan 8.360 nan 0.000 0.452 104 L N -0.503 120.758 121.223 0.064 0.000 2.027 104 L HA -0.010 4.285 4.340 -0.074 0.000 0.206 104 L C 2.439 179.371 176.870 0.102 0.000 1.074 104 L CA 2.422 57.299 54.840 0.062 0.000 0.745 104 L CB -0.757 41.347 42.059 0.075 0.000 0.898 104 L HN 0.694 nan 8.230 nan 0.000 0.433 105 W N 0.548 121.794 121.300 -0.090 0.000 2.335 105 W HA -0.273 4.342 4.660 -0.076 0.000 0.311 105 W C 1.830 178.295 176.519 -0.090 0.000 1.213 105 W CA 1.408 58.682 57.345 -0.119 0.000 1.274 105 W CB -0.032 29.349 29.460 -0.130 0.000 1.148 105 W HN 0.260 nan 8.180 nan 0.000 0.498 106 D N 0.399 120.715 120.400 -0.140 0.000 2.178 106 D HA -0.153 4.442 4.640 -0.074 0.000 0.201 106 D C 2.213 178.363 176.300 -0.249 0.000 0.980 106 D CA 1.590 55.422 54.000 -0.280 0.000 0.842 106 D CB -0.460 40.268 40.800 -0.122 0.000 0.948 106 D HN 0.045 nan 8.370 nan 0.000 0.472 107 K N 0.352 120.663 120.400 -0.149 0.000 2.148 107 K HA 0.003 4.278 4.320 -0.074 0.000 0.204 107 K C 2.130 178.637 176.600 -0.156 0.000 1.050 107 K CA 0.783 56.997 56.287 -0.121 0.000 0.942 107 K CB -0.382 32.079 32.500 -0.065 0.000 0.724 107 K HN 0.583 nan 8.250 nan 0.000 0.446 108 I N -3.014 117.434 120.570 -0.202 0.000 4.018 108 I HA 0.313 4.438 4.170 -0.074 0.000 0.337 108 I C 2.009 177.914 176.117 -0.353 0.000 1.327 108 I CA 0.214 61.399 61.300 -0.192 0.000 1.100 108 I CB 0.139 38.094 38.000 -0.076 0.000 1.025 108 I HN -0.043 nan 8.210 nan 0.000 0.396 109 K N 2.350 122.339 120.400 -0.684 0.000 2.026 109 K HA -0.124 4.151 4.320 -0.074 0.000 0.208 109 K C 2.243 178.649 176.600 -0.322 0.000 1.048 109 K CA 1.843 57.584 56.287 -0.909 0.000 0.929 109 K CB -0.125 31.698 32.500 -1.128 0.000 0.713 109 K HN 0.472 nan 8.250 nan 0.000 0.439 110 A N 1.517 124.186 122.820 -0.251 0.000 1.873 110 A HA -0.283 3.992 4.320 -0.074 0.000 0.218 110 A C 2.056 179.551 177.584 -0.148 0.000 1.193 110 A CA 2.124 54.066 52.037 -0.158 0.000 0.629 110 A CB -0.798 18.118 19.000 -0.140 0.000 0.826 110 A HN 0.656 nan 8.150 nan 0.000 0.447 111 E N -0.238 119.868 120.200 -0.156 0.000 2.085 111 E HA -0.237 4.069 4.350 -0.074 0.000 0.194 111 E C 1.686 178.111 176.600 -0.292 0.000 0.994 111 E CA 1.436 57.713 56.400 -0.204 0.000 0.801 111 E CB -0.218 29.409 29.700 -0.122 0.000 0.743 111 E HN 0.618 nan 8.360 nan 0.000 0.453 112 N N 0.532 119.223 118.700 -0.016 0.000 2.270 112 N HA -0.118 4.577 4.740 -0.074 0.000 0.181 112 N C 1.565 177.230 175.510 0.258 0.000 1.016 112 N CA 0.742 53.983 53.050 0.318 0.000 0.870 112 N CB -0.074 38.733 38.487 0.533 0.000 0.979 112 N HN 0.264 nan 8.380 nan 0.000 0.431 113 E N 1.332 121.593 120.200 0.101 0.000 2.160 113 E HA -0.119 4.187 4.350 -0.074 0.000 0.195 113 E C 1.492 177.995 176.600 -0.161 0.000 0.991 113 E CA 0.788 57.124 56.400 -0.106 0.000 0.810 113 E CB -0.003 29.632 29.700 -0.109 0.000 0.742 113 E HN 0.409 nan 8.360 nan 0.000 0.466 114 K N 0.077 120.344 120.400 -0.221 0.000 2.365 114 K HA -0.065 4.210 4.320 -0.074 0.000 0.199 114 K C 0.137 176.634 176.600 -0.171 0.000 1.045 114 K CA 0.233 56.381 56.287 -0.233 0.000 0.962 114 K CB -0.037 32.285 32.500 -0.298 0.000 0.759 114 K HN 0.085 nan 8.250 nan 0.000 0.469 115 Y N 1.916 122.213 120.300 -0.004 0.000 2.377 115 Y HA 0.024 4.533 4.550 -0.068 0.000 0.330 115 Y C 0.717 176.587 175.900 -0.050 0.000 1.108 115 Y CA -0.632 57.468 58.100 0.000 0.000 1.308 115 Y CB 0.346 38.837 38.460 0.051 0.000 1.216 115 Y HN -0.089 nan 8.280 nan 0.000 0.518 116 E N 2.467 122.734 120.200 0.111 0.000 2.167 116 E HA 0.170 4.475 4.350 -0.074 0.000 0.284 116 E C 1.067 177.630 176.600 -0.062 0.000 1.016 116 E CA -0.019 56.367 56.400 -0.024 0.000 0.817 116 E CB 1.438 31.100 29.700 -0.064 0.000 1.080 116 E HN 0.940 nan 8.360 nan 0.000 0.397 117 G N 4.364 113.107 108.800 -0.094 0.000 2.503 117 G HA2 -0.329 3.587 3.960 -0.074 0.000 0.221 117 G HA3 -0.329 3.587 3.960 -0.074 0.000 0.221 117 G C 1.211 175.978 174.900 -0.221 0.000 1.131 117 G CA 0.891 45.921 45.100 -0.117 0.000 0.756 117 G HN 0.594 nan 8.290 nan 0.000 0.572 118 Q N -0.764 118.770 119.800 -0.443 0.000 2.079 118 Q HA -0.111 4.185 4.340 -0.074 0.000 0.200 118 Q C 2.588 178.214 176.000 -0.622 0.000 0.974 118 Q CA 1.400 56.772 55.803 -0.720 0.000 0.840 118 Q CB -0.194 27.636 28.738 -1.512 0.000 0.898 118 Q HN 0.495 nan 8.270 nan 0.000 0.430 119 Q N 1.032 120.501 119.800 -0.552 0.000 2.124 119 Q HA -0.164 4.131 4.340 -0.074 0.000 0.202 119 Q C 1.847 177.892 176.000 0.076 0.000 0.977 119 Q CA 1.024 56.834 55.803 0.010 0.000 0.850 119 Q CB -0.252 28.561 28.738 0.125 0.000 0.901 119 Q HN 0.327 nan 8.270 nan 0.000 0.429 120 L N -0.248 120.964 121.223 -0.018 0.000 2.046 120 L HA -0.106 4.190 4.340 -0.074 0.000 0.208 120 L C 2.026 178.891 176.870 -0.009 0.000 1.077 120 L CA 1.673 56.485 54.840 -0.047 0.000 0.747 120 L CB -0.966 41.010 42.059 -0.138 0.000 0.896 120 L HN 0.458 nan 8.230 nan 0.000 0.432 121 L N 0.069 121.298 121.223 0.011 0.000 2.012 121 L HA -0.140 4.155 4.340 -0.074 0.000 0.210 121 L C 2.520 179.520 176.870 0.217 0.000 1.073 121 L CA 2.248 57.145 54.840 0.094 0.000 0.748 121 L CB -1.317 40.795 42.059 0.088 0.000 0.891 121 L HN 0.299 nan 8.230 nan 0.000 0.431 122 A N -0.642 122.308 122.820 0.217 0.000 1.883 122 A HA -0.235 4.040 4.320 -0.074 0.000 0.217 122 A C 2.003 179.662 177.584 0.125 0.000 1.186 122 A CA 2.013 54.198 52.037 0.247 0.000 0.624 122 A CB -0.958 18.233 19.000 0.318 0.000 0.822 122 A HN 0.578 nan 8.150 nan 0.000 0.444 123 D N 0.103 120.548 120.400 0.075 0.000 2.097 123 D HA -0.102 4.494 4.640 -0.074 0.000 0.197 123 D C 2.005 178.318 176.300 0.021 0.000 0.984 123 D CA 1.021 55.035 54.000 0.024 0.000 0.826 123 D CB -0.478 40.345 40.800 0.039 0.000 0.973 123 D HN 0.446 nan 8.370 nan 0.000 0.460 124 L N 0.483 121.719 121.223 0.023 0.000 2.042 124 L HA -0.176 4.119 4.340 -0.074 0.000 0.210 124 L C 2.561 179.439 176.870 0.012 0.000 1.076 124 L CA 0.828 55.671 54.840 0.006 0.000 0.749 124 L CB -0.440 41.615 42.059 -0.007 0.000 0.893 124 L HN -0.037 nan 8.230 nan 0.000 0.432 125 V N -0.512 119.433 119.914 0.052 0.000 2.283 125 V HA -0.276 3.800 4.120 -0.074 0.000 0.243 125 V C 2.375 178.447 176.094 -0.037 0.000 1.039 125 V CA 1.876 64.174 62.300 -0.004 0.000 1.016 125 V CB -0.322 31.498 31.823 -0.006 0.000 0.650 125 V HN 0.380 nan 8.190 nan 0.000 0.449 126 M N 0.265 119.864 119.600 -0.001 0.000 2.319 126 M HA -0.059 4.377 4.480 -0.074 0.000 0.265 126 M C 1.403 177.680 176.300 -0.039 0.000 1.068 126 M CA 1.221 56.496 55.300 -0.042 0.000 1.118 126 M CB -0.306 32.239 32.600 -0.092 0.000 1.395 126 M HN 0.346 nan 8.290 nan 0.000 0.435 127 N N -0.195 118.491 118.700 -0.024 0.000 2.280 127 N HA 0.058 4.753 4.740 -0.074 0.000 0.192 127 N C 0.272 175.775 175.510 -0.010 0.000 1.109 127 N CA 0.125 53.167 53.050 -0.013 0.000 0.855 127 N CB 0.288 38.775 38.487 -0.000 0.000 0.974 127 N HN 0.088 nan 8.380 nan 0.000 0.482 128 S N 0.426 116.115 115.700 -0.018 0.000 2.576 128 S HA 0.299 4.725 4.470 -0.074 0.000 0.276 128 S C 1.441 176.029 174.600 -0.019 0.000 1.339 128 S CA 0.283 58.472 58.200 -0.018 0.000 1.039 128 S CB 1.156 64.338 63.200 -0.029 0.000 0.902 128 S HN 0.435 nan 8.310 nan 0.000 0.516 129 E N 3.058 123.251 120.200 -0.013 0.000 2.016 129 E HA 0.089 4.395 4.350 -0.074 0.000 0.190 129 E C 1.065 177.654 176.600 -0.018 0.000 0.985 129 E CA 1.507 57.900 56.400 -0.012 0.000 0.802 129 E CB -1.481 28.215 29.700 -0.006 0.000 0.762 129 E HN 1.030 nan 8.360 nan 0.000 0.448 130 E N 0.710 120.898 120.200 -0.020 0.000 2.280 130 E HA 0.517 4.823 4.350 -0.074 0.000 0.264 130 E C -0.032 176.546 176.600 -0.037 0.000 1.064 130 E CA -0.337 56.048 56.400 -0.025 0.000 0.900 130 E CB 0.262 29.950 29.700 -0.020 0.000 1.123 130 E HN 0.469 nan 8.360 nan 0.000 0.418 131 K N -0.482 119.892 120.400 -0.042 0.000 2.336 131 K HA 0.377 4.653 4.320 -0.074 0.000 0.262 131 K C -0.438 176.126 176.600 -0.059 0.000 0.992 131 K CA -0.121 56.130 56.287 -0.059 0.000 0.927 131 K CB 0.900 33.365 32.500 -0.057 0.000 0.956 131 K HN 0.333 nan 8.250 nan 0.000 0.495 132 V N 1.665 121.530 119.914 -0.081 0.000 2.495 132 V HA 0.161 4.236 4.120 -0.074 0.000 0.298 132 V C -0.247 175.809 176.094 -0.062 0.000 1.031 132 V CA -0.813 61.446 62.300 -0.069 0.000 0.871 132 V CB 1.979 33.758 31.823 -0.073 0.000 0.988 132 V HN 0.748 nan 8.190 nan 0.000 0.432 133 T N 6.104 120.638 114.554 -0.033 0.000 2.771 133 T HA 0.580 4.885 4.350 -0.074 0.000 0.291 133 T C -0.109 174.591 174.700 0.001 0.000 0.954 133 T CA 0.022 62.118 62.100 -0.006 0.000 1.045 133 T CB 0.416 69.295 68.868 0.018 0.000 0.917 133 T HN 0.389 nan 8.240 nan 0.000 0.484 134 I N 2.681 123.262 120.570 0.018 0.000 2.312 134 I HA 0.273 4.398 4.170 -0.074 0.000 0.290 134 I C 0.388 176.536 176.117 0.053 0.000 1.008 134 I CA -0.617 60.705 61.300 0.037 0.000 1.226 134 I CB 0.932 38.974 38.000 0.071 0.000 1.371 134 I HN 0.598 nan 8.210 nan 0.000 0.468 135 C N 8.379 127.705 119.300 0.043 0.000 2.256 135 C HA 0.515 4.930 4.460 -0.074 0.000 0.333 135 C C 0.235 175.256 174.990 0.051 0.000 1.183 135 C CA -0.311 58.740 59.018 0.055 0.000 1.692 135 C CB -0.610 27.153 27.740 0.038 0.000 2.274 135 C HN 0.556 nan 8.230 nan 0.000 0.509 136 V N 7.281 127.231 119.914 0.060 0.000 2.350 136 V HA 0.380 4.455 4.120 -0.074 0.000 0.276 136 V C 1.152 177.278 176.094 0.053 0.000 1.028 136 V CA 0.084 62.413 62.300 0.048 0.000 0.860 136 V CB 1.271 33.119 31.823 0.042 0.000 0.990 136 V HN 0.943 nan 8.190 nan 0.000 0.453 137 T N 0.397 114.973 114.554 0.037 0.000 3.044 137 T HA 0.367 4.672 4.350 -0.074 0.000 0.260 137 T C 0.752 175.443 174.700 -0.015 0.000 1.019 137 T CA 0.417 62.535 62.100 0.030 0.000 0.921 137 T CB 0.631 69.513 68.868 0.024 0.000 1.053 137 T HN 0.746 nan 8.240 nan 0.000 0.533 138 G N 1.539 110.314 108.800 -0.041 0.000 3.107 138 G HA2 0.694 4.609 3.960 -0.074 0.000 0.232 138 G HA3 0.694 4.609 3.960 -0.074 0.000 0.232 138 G C -3.020 171.832 174.900 -0.079 0.000 1.339 138 G CA -2.079 42.947 45.100 -0.123 0.000 1.033 138 G HN 0.029 nan 8.290 nan 0.000 0.567 139 P HA 0.168 nan 4.420 nan 0.000 0.270 139 P C 0.474 177.811 177.300 0.063 0.000 1.227 139 P CA -0.121 63.000 63.100 0.035 0.000 0.788 139 P CB 0.721 32.470 31.700 0.081 0.000 0.926 140 L N 0.561 121.857 121.223 0.123 0.000 2.612 140 L HA -0.007 4.289 4.340 -0.074 0.000 0.230 140 L C 1.774 178.707 176.870 0.104 0.000 1.140 140 L CA 0.476 55.361 54.840 0.074 0.000 0.896 140 L CB -0.571 41.497 42.059 0.016 0.000 1.065 140 L HN 0.353 nan 8.230 nan 0.000 0.447 141 S N 0.423 116.224 115.700 0.170 0.000 2.387 141 S HA -0.175 4.251 4.470 -0.074 0.000 0.230 141 S C 1.658 176.348 174.600 0.151 0.000 1.035 141 S CA 1.524 59.841 58.200 0.196 0.000 1.014 141 S CB -0.228 63.163 63.200 0.319 0.000 0.836 141 S HN 0.579 nan 8.310 nan 0.000 0.466 142 N N 0.995 119.748 118.700 0.089 0.000 2.250 142 N HA 0.032 4.728 4.740 -0.074 0.000 0.181 142 N C 1.764 177.329 175.510 0.092 0.000 1.017 142 N CA 0.789 53.871 53.050 0.053 0.000 0.866 142 N CB -0.531 37.941 38.487 -0.024 0.000 0.985 142 N HN 0.247 nan 8.380 nan 0.000 0.429 143 V N 1.963 121.931 119.914 0.089 0.000 2.358 143 V HA -0.143 3.932 4.120 -0.074 0.000 0.246 143 V C 2.543 178.673 176.094 0.061 0.000 1.047 143 V CA 1.696 64.062 62.300 0.111 0.000 1.035 143 V CB -0.931 30.972 31.823 0.134 0.000 0.658 143 V HN 0.257 nan 8.190 nan 0.000 0.452 144 A N -0.830 122.038 122.820 0.080 0.000 1.908 144 A HA -0.299 3.976 4.320 -0.074 0.000 0.218 144 A C 1.980 179.607 177.584 0.071 0.000 1.181 144 A CA 2.062 54.140 52.037 0.068 0.000 0.627 144 A CB -0.986 18.064 19.000 0.084 0.000 0.818 144 A HN 0.740 nan 8.150 nan 0.000 0.445 145 W N 0.150 121.397 121.300 -0.089 0.000 2.335 145 W HA -0.259 4.351 4.660 -0.083 0.000 0.311 145 W C 2.302 178.704 176.519 -0.195 0.000 1.213 145 W CA 2.069 59.349 57.345 -0.110 0.000 1.274 145 W CB -0.511 28.905 29.460 -0.073 0.000 1.148 145 W HN 0.369 nan 8.180 nan 0.000 0.498 146 C N 0.119 119.465 119.300 0.077 0.000 2.429 146 C HA -0.171 4.244 4.460 -0.074 0.000 0.277 146 C C 2.662 177.373 174.990 -0.466 0.000 1.262 146 C CA 1.173 59.956 59.018 -0.393 0.000 1.733 146 C CB -1.457 25.425 27.740 -1.429 0.000 2.010 146 C HN 0.372 nan 8.230 nan 0.000 0.483 147 I N 1.127 121.527 120.570 -0.283 0.000 2.142 147 I HA -0.207 3.918 4.170 -0.074 0.000 0.240 147 I C 2.204 178.262 176.117 -0.098 0.000 1.078 147 I CA 1.651 62.937 61.300 -0.024 0.000 1.343 147 I CB -0.583 37.455 38.000 0.064 0.000 1.046 147 I HN 0.311 nan 8.210 nan 0.000 0.405 148 D N 0.709 121.007 120.400 -0.170 0.000 2.149 148 D HA -0.226 4.369 4.640 -0.074 0.000 0.198 148 D C 2.077 178.159 176.300 -0.363 0.000 0.990 148 D CA 1.337 55.203 54.000 -0.223 0.000 0.839 148 D CB -0.188 40.475 40.800 -0.227 0.000 0.948 148 D HN 0.319 nan 8.370 nan 0.000 0.460 149 K N -0.767 119.276 120.400 -0.596 0.000 2.076 149 K HA -0.074 4.201 4.320 -0.074 0.000 0.204 149 K C 1.218 177.347 176.600 -0.785 0.000 1.051 149 K CA 0.800 56.565 56.287 -0.870 0.000 0.949 149 K CB 0.158 31.762 32.500 -1.493 0.000 0.726 149 K HN 0.185 nan 8.250 nan 0.000 0.443 150 Y N -0.566 119.609 120.300 -0.209 0.000 2.453 150 Y HA 0.236 4.751 4.550 -0.059 0.000 0.247 150 Y C 1.248 177.160 175.900 0.019 0.000 1.124 150 Y CA -0.171 57.893 58.100 -0.059 0.000 1.243 150 Y CB 0.900 39.375 38.460 0.024 0.000 1.213 150 Y HN 0.266 nan 8.280 nan 0.000 0.523 151 G N 2.020 110.893 108.800 0.123 0.000 2.652 151 G HA2 -0.557 3.358 3.960 -0.074 0.000 0.318 151 G HA3 -0.557 3.358 3.960 -0.074 0.000 0.318 151 G C 1.134 176.144 174.900 0.184 0.000 1.295 151 G CA 1.308 46.480 45.100 0.120 0.000 0.999 151 G HN 0.455 nan 8.290 nan 0.000 0.548 152 E N 0.388 120.657 120.200 0.114 0.000 2.160 152 E HA -0.105 4.200 4.350 -0.074 0.000 0.195 152 E C 2.452 179.111 176.600 0.098 0.000 0.991 152 E CA 2.639 59.092 56.400 0.089 0.000 0.810 152 E CB -0.403 29.328 29.700 0.052 0.000 0.742 152 E HN 0.433 nan 8.360 nan 0.000 0.466 153 K N -0.755 119.724 120.400 0.132 0.000 2.211 153 K HA -0.073 4.203 4.320 -0.074 0.000 0.204 153 K C 1.797 178.478 176.600 0.135 0.000 1.047 153 K CA 1.304 57.661 56.287 0.117 0.000 0.935 153 K CB -0.827 31.762 32.500 0.149 0.000 0.728 153 K HN 0.494 nan 8.250 nan 0.000 0.452 154 F N 1.354 121.335 119.950 0.053 0.000 2.222 154 F HA -0.064 4.460 4.527 -0.005 0.000 0.285 154 F C 2.591 178.408 175.800 0.028 0.000 1.068 154 F CA 1.777 59.797 58.000 0.033 0.000 1.265 154 F CB -0.847 38.224 39.000 0.117 0.000 1.087 154 F HN 0.198 nan 8.300 nan 0.000 0.511 155 T N -1.214 113.339 114.554 -0.003 0.000 2.803 155 T HA -0.212 4.093 4.350 -0.074 0.000 0.269 155 T C 2.127 176.729 174.700 -0.162 0.000 1.052 155 T CA 1.620 63.629 62.100 -0.153 0.000 1.136 155 T CB -1.356 67.539 68.868 0.046 0.000 0.864 155 T HN 0.408 nan 8.240 nan 0.000 0.467 156 S N 1.026 116.673 115.700 -0.087 0.000 2.474 156 S HA 0.056 4.481 4.470 -0.074 0.000 0.235 156 S C 1.767 176.303 174.600 -0.106 0.000 0.997 156 S CA 0.223 58.381 58.200 -0.070 0.000 0.949 156 S CB -0.284 62.898 63.200 -0.029 0.000 0.766 156 S HN 0.345 nan 8.310 nan 0.000 0.517 157 K N 1.160 121.454 120.400 -0.176 0.000 2.374 157 K HA 0.356 4.631 4.320 -0.074 0.000 0.196 157 K C -0.287 176.174 176.600 -0.231 0.000 1.023 157 K CA 0.002 56.183 56.287 -0.178 0.000 1.103 157 K CB 0.548 32.946 32.500 -0.170 0.000 0.848 157 K HN 0.304 nan 8.250 nan 0.000 0.528 158 V N 1.785 121.529 119.914 -0.284 0.000 2.407 158 V HA 0.066 4.142 4.120 -0.074 0.000 0.278 158 V C 1.515 177.533 176.094 -0.127 0.000 1.037 158 V CA -0.222 61.927 62.300 -0.252 0.000 0.900 158 V CB 1.719 33.345 31.823 -0.328 0.000 0.983 158 V HN 0.116 nan 8.190 nan 0.000 0.459 159 E N 4.090 124.239 120.200 -0.085 0.000 2.028 159 E HA -0.072 4.233 4.350 -0.074 0.000 0.191 159 E C 0.629 177.216 176.600 -0.021 0.000 0.988 159 E CA 1.615 57.988 56.400 -0.044 0.000 0.799 159 E CB 0.296 29.979 29.700 -0.028 0.000 0.755 159 E HN 0.901 nan 8.360 nan 0.000 0.447 160 E N -2.579 117.617 120.200 -0.006 0.000 2.403 160 E HA 0.235 4.540 4.350 -0.074 0.000 0.280 160 E C -1.596 175.032 176.600 0.046 0.000 1.101 160 E CA -0.812 55.607 56.400 0.032 0.000 0.856 160 E CB 0.403 30.145 29.700 0.069 0.000 1.303 160 E HN 0.057 nan 8.360 nan 0.000 0.441 161 C N 2.249 121.589 119.300 0.066 0.000 2.264 161 C HA 0.571 4.986 4.460 -0.074 0.000 0.324 161 C C -0.511 174.543 174.990 0.106 0.000 1.267 161 C CA -0.149 58.911 59.018 0.069 0.000 1.618 161 C CB 0.070 27.835 27.740 0.041 0.000 2.278 161 C HN 0.458 nan 8.230 nan 0.000 0.499 162 V N 8.458 128.447 119.914 0.126 0.000 2.333 162 V HA 0.427 4.503 4.120 -0.074 0.000 0.274 162 V C 0.055 176.244 176.094 0.158 0.000 1.028 162 V CA -0.070 62.334 62.300 0.173 0.000 0.851 162 V CB 0.849 32.808 31.823 0.227 0.000 1.000 162 V HN 0.712 nan 8.190 nan 0.000 0.456 163 I N 5.498 126.181 120.570 0.189 0.000 2.404 163 I HA 0.455 4.581 4.170 -0.074 0.000 0.293 163 I C -0.039 176.228 176.117 0.249 0.000 0.992 163 I CA -0.447 60.960 61.300 0.178 0.000 1.149 163 I CB 1.779 39.867 38.000 0.146 0.000 1.315 163 I HN 0.442 nan 8.210 nan 0.000 0.446 164 M N 5.822 125.539 119.600 0.195 0.000 2.080 164 M HA 0.683 5.118 4.480 -0.074 0.000 0.350 164 M C -0.335 176.075 176.300 0.183 0.000 1.173 164 M CA -0.058 55.371 55.300 0.215 0.000 1.052 164 M CB 0.195 32.891 32.600 0.161 0.000 1.577 164 M HN 0.816 nan 8.290 nan 0.000 0.455 165 G N 2.362 111.282 108.800 0.202 0.000 2.340 165 G HA2 0.505 4.420 3.960 -0.074 0.000 0.300 165 G HA3 0.505 4.420 3.960 -0.074 0.000 0.300 165 G C -0.652 174.336 174.900 0.147 0.000 1.488 165 G CA 0.333 45.536 45.100 0.173 0.000 0.878 165 G HN 1.342 nan 8.290 nan 0.000 0.618 166 G N -1.116 107.736 108.800 0.087 0.000 2.757 166 G HA2 0.546 4.462 3.960 -0.074 0.000 0.638 166 G HA3 0.546 4.462 3.960 -0.074 0.000 0.638 166 G C -0.047 174.839 174.900 -0.024 0.000 1.344 166 G CA 0.747 45.849 45.100 0.004 0.000 0.855 166 G HN 2.757 nan 8.290 nan 0.000 0.537 167 A N -1.093 121.687 122.820 -0.067 0.000 2.513 167 A HA 0.780 5.055 4.320 -0.074 0.000 0.285 167 A C 0.474 178.007 177.584 -0.086 0.000 1.047 167 A CA 0.575 52.575 52.037 -0.062 0.000 0.864 167 A CB 1.258 20.220 19.000 -0.063 0.000 1.373 167 A HN 1.877 nan 8.150 nan 0.000 0.403 168 V N 1.229 121.090 119.914 -0.088 0.000 2.403 168 V HA 0.063 4.138 4.120 -0.074 0.000 0.239 168 V C 1.137 177.185 176.094 -0.077 0.000 1.041 168 V CA 1.648 63.887 62.300 -0.101 0.000 1.051 168 V CB -0.138 31.617 31.823 -0.114 0.000 0.704 168 V HN 0.781 nan 8.190 nan 0.000 0.472 169 D N 0.146 120.509 120.400 -0.062 0.000 2.431 169 D HA 0.232 4.827 4.640 -0.074 0.000 0.213 169 D C 0.219 176.500 176.300 -0.032 0.000 1.130 169 D CA 0.513 54.485 54.000 -0.047 0.000 0.834 169 D CB 1.321 42.095 40.800 -0.044 0.000 0.985 169 D HN 0.447 nan 8.370 nan 0.000 0.504 170 V N -2.281 117.615 119.914 -0.031 0.000 3.158 170 V HA 0.531 4.607 4.120 -0.074 0.000 0.315 170 V C 0.221 176.310 176.094 -0.009 0.000 1.148 170 V CA -1.357 60.935 62.300 -0.014 0.000 1.042 170 V CB 2.393 34.209 31.823 -0.013 0.000 1.101 170 V HN -0.210 nan 8.190 nan 0.000 0.448 171 R N 0.112 120.624 120.500 0.021 0.000 2.738 171 R HA 0.485 4.781 4.340 -0.074 0.000 0.268 171 R C 0.683 176.991 176.300 0.013 0.000 1.062 171 R CA 0.670 56.799 56.100 0.048 0.000 1.158 171 R CB 0.621 30.997 30.300 0.127 0.000 1.046 171 R HN 1.183 nan 8.270 nan 0.000 0.493 172 G N 0.538 109.308 108.800 -0.051 0.000 2.531 172 G HA2 0.015 3.931 3.960 -0.074 0.000 0.253 172 G HA3 0.015 3.931 3.960 -0.074 0.000 0.253 172 G C -0.185 174.530 174.900 -0.308 0.000 1.439 172 G CA -0.170 44.821 45.100 -0.181 0.000 1.056 172 G HN 0.821 nan 8.290 nan 0.000 0.555 173 N N -2.356 116.007 118.700 -0.562 0.000 2.116 173 N HA 0.062 4.758 4.740 -0.074 0.000 0.230 173 N C -0.607 174.277 175.510 -1.044 0.000 1.326 173 N CA -0.195 52.426 53.050 -0.715 0.000 0.867 173 N CB 0.668 39.120 38.487 -0.058 0.000 1.174 173 N HN 0.186 nan 8.380 nan 0.000 0.506 174 V N 2.001 121.178 119.914 -1.227 0.000 2.304 174 V HA 0.395 4.471 4.120 -0.074 0.000 0.262 174 V C -0.908 174.622 176.094 -0.940 0.000 1.061 174 V CA -0.306 61.238 62.300 -1.260 0.000 0.872 174 V CB -0.791 30.053 31.823 -1.631 0.000 1.077 174 V HN 0.106 nan 8.190 nan 0.000 0.480 175 F N 6.127 125.993 119.950 -0.141 0.000 2.311 175 F HA 0.648 5.131 4.527 -0.073 0.000 0.371 175 F C 0.013 175.804 175.800 -0.015 0.000 1.083 175 F CA -0.495 57.465 58.000 -0.066 0.000 1.113 175 F CB 0.850 39.855 39.000 0.009 0.000 1.349 175 F HN 0.229 nan 8.300 nan 0.000 0.470 176 L N 3.234 124.506 121.223 0.080 0.000 2.327 176 L HA 0.496 4.791 4.340 -0.074 0.000 0.258 176 L C -1.736 175.174 176.870 0.067 0.000 1.024 176 L CA -2.089 52.802 54.840 0.084 0.000 0.825 176 L CB 2.047 44.130 42.059 0.041 0.000 1.386 176 L HN 0.136 nan 8.230 nan 0.000 0.417 177 P HA -0.152 nan 4.420 nan 0.000 0.218 177 P C 1.135 178.458 177.300 0.038 0.000 1.148 177 P CA 1.183 64.314 63.100 0.052 0.000 0.822 177 P CB 0.211 31.944 31.700 0.054 0.000 0.784 178 S N -2.699 113.025 115.700 0.039 0.000 2.575 178 S HA 0.084 4.510 4.470 -0.074 0.000 0.215 178 S C 0.807 175.415 174.600 0.012 0.000 0.966 178 S CA 0.010 58.228 58.200 0.031 0.000 0.911 178 S CB -1.137 62.091 63.200 0.047 0.000 0.780 178 S HN 0.216 nan 8.310 nan 0.000 0.514 179 T N -0.246 114.299 114.554 -0.015 0.000 2.950 179 T HA 0.530 4.836 4.350 -0.074 0.000 0.288 179 T C -0.114 174.572 174.700 -0.024 0.000 1.035 179 T CA -0.355 61.708 62.100 -0.061 0.000 1.028 179 T CB 1.706 70.446 68.868 -0.214 0.000 1.109 179 T HN 0.116 nan 8.240 nan 0.000 0.514 180 D N -1.122 119.258 120.400 -0.033 0.000 2.363 180 D HA 0.224 4.819 4.640 -0.074 0.000 0.214 180 D C 1.534 177.861 176.300 0.045 0.000 1.093 180 D CA 0.208 54.213 54.000 0.008 0.000 0.837 180 D CB -0.602 40.195 40.800 -0.004 0.000 0.948 180 D HN 1.217 nan 8.370 nan 0.000 0.507 181 G N 0.640 109.441 108.800 0.002 0.000 2.148 181 G HA2 -0.343 3.572 3.960 -0.074 0.000 0.254 181 G HA3 -0.343 3.572 3.960 -0.074 0.000 0.254 181 G C 1.009 175.858 174.900 -0.084 0.000 0.981 181 G CA 0.968 46.083 45.100 0.024 0.000 0.670 181 G HN 0.607 nan 8.290 nan 0.000 0.528 182 T N -2.828 111.661 114.554 -0.110 0.000 3.107 182 T HA 0.671 4.977 4.350 -0.074 0.000 0.249 182 T C 1.116 175.721 174.700 -0.158 0.000 1.096 182 T CA 1.311 63.351 62.100 -0.100 0.000 1.012 182 T CB 0.660 69.490 68.868 -0.064 0.000 0.977 182 T HN 1.583 nan 8.240 nan 0.000 0.527 183 A N 1.130 123.798 122.820 -0.253 0.000 2.295 183 A HA 0.661 4.937 4.320 -0.074 0.000 0.318 183 A C 0.047 177.427 177.584 -0.339 0.000 1.134 183 A CA -0.766 51.123 52.037 -0.246 0.000 0.827 183 A CB 0.958 19.821 19.000 -0.228 0.000 1.136 183 A HN 0.295 nan 8.150 nan 0.000 0.493 184 E N 1.011 121.090 120.200 -0.202 0.000 2.202 184 E HA 0.161 4.467 4.350 -0.074 0.000 0.272 184 E C -0.055 176.490 176.600 -0.092 0.000 0.951 184 E CA -0.680 55.621 56.400 -0.166 0.000 0.813 184 E CB 0.836 30.506 29.700 -0.051 0.000 1.151 184 E HN 0.734 nan 8.360 nan 0.000 0.398 185 W N 2.964 124.231 121.300 -0.056 0.000 2.321 185 W HA -0.204 4.410 4.660 -0.076 0.000 0.306 185 W C 1.848 178.458 176.519 0.152 0.000 1.217 185 W CA 1.015 58.398 57.345 0.064 0.000 1.257 185 W CB -0.059 29.389 29.460 -0.020 0.000 1.145 185 W HN 0.558 nan 8.180 nan 0.000 0.509 186 N N -0.083 118.793 118.700 0.294 0.000 2.149 186 N HA -0.165 4.531 4.740 -0.074 0.000 0.188 186 N C 1.457 177.145 175.510 0.296 0.000 1.019 186 N CA 1.507 54.695 53.050 0.229 0.000 0.857 186 N CB -0.538 38.017 38.487 0.112 0.000 0.997 186 N HN 0.058 nan 8.380 nan 0.000 0.426 187 I N -0.443 120.282 120.570 0.258 0.000 2.333 187 I HA -0.176 3.950 4.170 -0.074 0.000 0.246 187 I C 2.017 178.283 176.117 0.249 0.000 1.106 187 I CA 0.629 62.078 61.300 0.249 0.000 1.411 187 I CB -1.395 36.723 38.000 0.197 0.000 1.082 187 I HN 0.095 nan 8.210 nan 0.000 0.420 188 Y N 0.272 120.625 120.300 0.089 0.000 2.274 188 Y HA -0.281 4.224 4.550 -0.074 0.000 0.290 188 Y C 2.573 178.574 175.900 0.168 0.000 1.145 188 Y CA 1.311 59.413 58.100 0.003 0.000 1.203 188 Y CB -0.497 37.789 38.460 -0.291 0.000 0.984 188 Y HN 0.184 nan 8.280 nan 0.000 0.533 189 W N 1.228 122.640 121.300 0.186 0.000 2.374 189 W HA -0.146 4.469 4.660 -0.075 0.000 0.288 189 W C 0.173 176.696 176.519 0.008 0.000 1.218 189 W CA 2.086 59.529 57.345 0.164 0.000 1.245 189 W CB 0.153 29.790 29.460 0.295 0.000 1.126 189 W HN 0.095 nan 8.180 nan 0.000 0.545 190 D N -2.621 117.919 120.400 0.234 0.000 2.527 190 D HA 0.147 4.742 4.640 -0.074 0.000 0.242 190 D C -2.142 174.217 176.300 0.099 0.000 1.285 190 D CA -1.531 52.519 54.000 0.084 0.000 0.886 190 D CB 0.786 41.732 40.800 0.243 0.000 1.402 190 D HN -0.187 nan 8.370 nan 0.000 0.528 191 P HA -0.071 nan 4.420 nan 0.000 0.215 191 P C 1.266 178.610 177.300 0.073 0.000 1.153 191 P CA 1.486 64.619 63.100 0.054 0.000 0.853 191 P CB 0.372 32.068 31.700 -0.007 0.000 0.788 192 A N -0.724 122.117 122.820 0.036 0.000 1.902 192 A HA -0.184 4.091 4.320 -0.074 0.000 0.217 192 A C 2.378 180.005 177.584 0.071 0.000 1.181 192 A CA 2.222 54.286 52.037 0.044 0.000 0.623 192 A CB -1.585 17.422 19.000 0.013 0.000 0.818 192 A HN 0.108 nan 8.150 nan 0.000 0.443 193 S N -0.315 115.435 115.700 0.082 0.000 2.368 193 S HA -0.029 4.396 4.470 -0.074 0.000 0.225 193 S C 2.318 176.975 174.600 0.096 0.000 1.030 193 S CA 1.169 59.426 58.200 0.096 0.000 0.999 193 S CB -0.456 62.822 63.200 0.130 0.000 0.844 193 S HN 0.797 nan 8.310 nan 0.000 0.459 194 A N 1.692 124.594 122.820 0.137 0.000 1.877 194 A HA -0.162 4.113 4.320 -0.074 0.000 0.216 194 A C 2.009 179.747 177.584 0.257 0.000 1.186 194 A CA 1.961 54.108 52.037 0.184 0.000 0.620 194 A CB -0.582 18.604 19.000 0.310 0.000 0.822 194 A HN 0.490 nan 8.150 nan 0.000 0.443 195 K N -0.921 119.618 120.400 0.232 0.000 2.032 195 K HA -0.159 4.116 4.320 -0.074 0.000 0.209 195 K C 2.047 178.759 176.600 0.186 0.000 1.048 195 K CA 1.982 58.413 56.287 0.239 0.000 0.927 195 K CB -0.442 32.151 32.500 0.155 0.000 0.712 195 K HN 0.424 nan 8.250 nan 0.000 0.441 196 T N 0.582 115.202 114.554 0.110 0.000 2.665 196 T HA -0.144 4.161 4.350 -0.074 0.000 0.268 196 T C 1.818 176.543 174.700 0.041 0.000 1.035 196 T CA 1.666 63.805 62.100 0.065 0.000 1.151 196 T CB -0.182 68.712 68.868 0.043 0.000 0.862 196 T HN 0.034 nan 8.240 nan 0.000 0.438 197 V N 0.339 120.250 119.914 -0.006 0.000 2.307 197 V HA -0.072 4.004 4.120 -0.074 0.000 0.245 197 V C 2.035 178.052 176.094 -0.129 0.000 1.045 197 V CA 1.567 63.802 62.300 -0.108 0.000 1.024 197 V CB -0.723 30.947 31.823 -0.255 0.000 0.651 197 V HN 0.470 nan 8.190 nan 0.000 0.449 198 F N 0.939 120.941 119.950 0.086 0.000 2.365 198 F HA 0.037 4.523 4.527 -0.069 0.000 0.300 198 F C 2.194 178.022 175.800 0.048 0.000 1.090 198 F CA 1.075 59.131 58.000 0.094 0.000 1.408 198 F CB -0.306 38.775 39.000 0.135 0.000 1.060 198 F HN 0.270 nan 8.300 nan 0.000 0.534 199 G N -1.726 107.170 108.800 0.161 0.000 3.088 199 G HA2 -0.039 3.876 3.960 -0.074 0.000 0.217 199 G HA3 -0.039 3.876 3.960 -0.074 0.000 0.217 199 G C -0.198 174.586 174.900 -0.195 0.000 1.159 199 G CA -0.125 44.875 45.100 -0.166 0.000 0.760 199 G HN 0.270 nan 8.290 nan 0.000 0.550 200 C N 3.625 122.884 119.300 -0.069 0.000 2.540 200 C HA 0.451 4.866 4.460 -0.074 0.000 0.377 200 C C -1.437 173.519 174.990 -0.058 0.000 1.274 200 C CA -2.337 56.654 59.018 -0.046 0.000 1.718 200 C CB 0.391 28.137 27.740 0.010 0.000 2.391 200 C HN 0.286 nan 8.230 nan 0.000 0.565 201 P HA 0.265 nan 4.420 nan 0.000 0.274 201 P C 0.551 177.846 177.300 -0.009 0.000 1.237 201 P CA 1.046 64.114 63.100 -0.053 0.000 0.793 201 P CB 0.620 32.286 31.700 -0.058 0.000 0.977 202 G N -0.022 108.782 108.800 0.007 0.000 2.225 202 G HA2 -0.210 3.705 3.960 -0.074 0.000 0.267 202 G HA3 -0.210 3.705 3.960 -0.074 0.000 0.267 202 G C -0.461 174.450 174.900 0.018 0.000 1.024 202 G CA 0.329 45.438 45.100 0.016 0.000 0.784 202 G HN 0.643 nan 8.290 nan 0.000 0.507 203 L N -0.255 120.985 121.223 0.029 0.000 2.441 203 L HA 0.684 4.980 4.340 -0.074 0.000 0.270 203 L C 0.196 177.106 176.870 0.066 0.000 0.973 203 L CA -1.254 53.605 54.840 0.032 0.000 0.842 203 L CB 1.489 43.570 42.059 0.038 0.000 1.239 203 L HN 0.252 nan 8.230 nan 0.000 0.406 204 R N 4.401 124.945 120.500 0.073 0.000 2.340 204 R HA 0.560 4.855 4.340 -0.074 0.000 0.300 204 R C -0.810 175.579 176.300 0.149 0.000 1.069 204 R CA -0.300 55.883 56.100 0.138 0.000 0.984 204 R CB 0.545 30.899 30.300 0.089 0.000 1.003 204 R HN 0.691 nan 8.270 nan 0.000 0.459 205 R N 4.410 125.052 120.500 0.238 0.000 2.561 205 R HA 0.451 4.747 4.340 -0.074 0.000 0.297 205 R C -0.823 175.647 176.300 0.283 0.000 0.969 205 R CA -0.860 55.365 56.100 0.208 0.000 0.879 205 R CB 1.700 32.107 30.300 0.178 0.000 1.178 205 R HN 0.433 nan 8.270 nan 0.000 0.445 206 I N 3.442 124.125 120.570 0.189 0.000 2.441 206 I HA 0.404 4.530 4.170 -0.074 0.000 0.295 206 I C -0.145 176.029 176.117 0.094 0.000 0.994 206 I CA -0.621 60.735 61.300 0.094 0.000 1.144 206 I CB 1.713 39.670 38.000 -0.071 0.000 1.314 206 I HN 0.665 nan 8.210 nan 0.000 0.445 207 M N 6.485 126.080 119.600 -0.008 0.000 2.142 207 M HA 0.447 4.882 4.480 -0.074 0.000 0.299 207 M C -1.969 174.243 176.300 -0.146 0.000 0.960 207 M CA -0.448 54.893 55.300 0.069 0.000 0.920 207 M CB 1.371 34.071 32.600 0.167 0.000 1.541 207 M HN 0.309 nan 8.290 nan 0.000 0.429 208 F N 3.755 123.723 119.950 0.030 0.000 2.334 208 F HA 0.324 4.804 4.527 -0.078 0.000 0.365 208 F C 0.793 176.629 175.800 0.060 0.000 1.124 208 F CA -0.100 57.913 58.000 0.023 0.000 1.166 208 F CB 0.835 39.850 39.000 0.025 0.000 1.355 208 F HN 0.591 nan 8.300 nan 0.000 0.532 209 S N 2.426 118.168 115.700 0.070 0.000 2.713 209 S HA 0.445 4.870 4.470 -0.074 0.000 0.277 209 S C 1.246 175.894 174.600 0.081 0.000 1.168 209 S CA -0.876 57.364 58.200 0.066 0.000 0.994 209 S CB 0.961 64.149 63.200 -0.019 0.000 1.054 209 S HN 0.570 nan 8.310 nan 0.000 0.555 210 L N 0.430 121.689 121.223 0.060 0.000 2.187 210 L HA -0.174 4.122 4.340 -0.074 0.000 0.213 210 L C 1.908 178.771 176.870 -0.011 0.000 1.100 210 L CA 1.585 56.449 54.840 0.040 0.000 0.765 210 L CB -1.181 40.883 42.059 0.008 0.000 0.904 210 L HN 0.696 nan 8.230 nan 0.000 0.437 211 D N -0.103 120.286 120.400 -0.018 0.000 2.149 211 D HA -0.217 4.379 4.640 -0.074 0.000 0.194 211 D C 2.300 178.590 176.300 -0.018 0.000 1.001 211 D CA 1.904 55.887 54.000 -0.029 0.000 0.849 211 D CB -0.077 40.696 40.800 -0.046 0.000 0.939 211 D HN 0.415 nan 8.370 nan 0.000 0.449 212 S N -0.788 114.910 115.700 -0.004 0.000 2.441 212 S HA -0.087 4.339 4.470 -0.074 0.000 0.224 212 S C 2.066 176.706 174.600 0.067 0.000 1.043 212 S CA 1.087 59.307 58.200 0.033 0.000 0.948 212 S CB -0.747 62.465 63.200 0.019 0.000 0.810 212 S HN 0.361 nan 8.310 nan 0.000 0.504 213 T N 0.692 115.295 114.554 0.082 0.000 2.915 213 T HA 0.013 4.319 4.350 -0.074 0.000 0.269 213 T C 1.574 176.202 174.700 -0.120 0.000 1.071 213 T CA 1.149 63.263 62.100 0.024 0.000 1.132 213 T CB -0.717 68.239 68.868 0.147 0.000 0.878 213 T HN 0.286 nan 8.240 nan 0.000 0.479 214 N N 2.007 120.601 118.700 -0.176 0.000 2.364 214 N HA -0.059 4.637 4.740 -0.074 0.000 0.183 214 N C 2.031 177.572 175.510 0.051 0.000 1.022 214 N CA 1.717 54.615 53.050 -0.253 0.000 0.883 214 N CB -0.652 37.720 38.487 -0.191 0.000 0.965 214 N HN 0.823 nan 8.380 nan 0.000 0.438 215 T N -2.621 111.952 114.554 0.030 0.000 3.160 215 T HA 0.106 4.411 4.350 -0.074 0.000 0.257 215 T C 0.630 175.361 174.700 0.053 0.000 1.147 215 T CA 0.122 62.254 62.100 0.054 0.000 1.064 215 T CB -0.103 68.791 68.868 0.044 0.000 0.949 215 T HN -0.146 nan 8.240 nan 0.000 0.526 216 V N 3.690 123.628 119.914 0.039 0.000 2.383 216 V HA 0.383 4.458 4.120 -0.074 0.000 0.261 216 V C -2.515 173.555 176.094 -0.041 0.000 0.987 216 V CA -2.086 60.213 62.300 -0.000 0.000 0.853 216 V CB 0.858 32.629 31.823 -0.087 0.000 1.095 216 V HN 0.298 nan 8.190 nan 0.000 0.461 217 P HA 0.234 nan 4.420 nan 0.000 0.277 217 P C -0.221 176.863 177.300 -0.360 0.000 1.240 217 P CA -0.121 62.780 63.100 -0.331 0.000 0.798 217 P CB 2.127 33.608 31.700 -0.365 0.000 0.979 218 V N 4.434 124.009 119.914 -0.565 0.000 2.387 218 V HA 0.140 4.216 4.120 -0.074 0.000 0.260 218 V C 1.153 177.096 176.094 -0.250 0.000 1.054 218 V CA 0.074 62.044 62.300 -0.549 0.000 0.967 218 V CB -0.778 30.495 31.823 -0.917 0.000 1.036 218 V HN 0.446 nan 8.190 nan 0.000 0.481 219 R N 3.212 123.687 120.500 -0.041 0.000 2.407 219 R HA 0.357 4.653 4.340 -0.074 0.000 0.303 219 R C 1.257 177.636 176.300 0.132 0.000 0.981 219 R CA -0.445 55.671 56.100 0.028 0.000 0.905 219 R CB 1.490 31.818 30.300 0.047 0.000 1.099 219 R HN 0.675 nan 8.270 nan 0.000 0.459 220 S N 3.964 119.708 115.700 0.073 0.000 2.369 220 S HA -0.138 4.287 4.470 -0.074 0.000 0.225 220 S C -0.775 173.892 174.600 0.112 0.000 1.043 220 S CA 1.714 59.967 58.200 0.088 0.000 1.074 220 S CB -0.638 62.590 63.200 0.047 0.000 0.962 220 S HN 0.651 nan 8.310 nan 0.000 0.433 221 P HA -0.183 nan 4.420 nan 0.000 0.216 221 P C 1.243 178.613 177.300 0.117 0.000 1.150 221 P CA 1.381 64.534 63.100 0.087 0.000 0.843 221 P CB -0.168 31.577 31.700 0.075 0.000 0.787 222 Y N 1.238 121.580 120.300 0.071 0.000 2.163 222 Y HA -0.151 4.354 4.550 -0.075 0.000 0.288 222 Y C 2.316 178.315 175.900 0.166 0.000 1.136 222 Y CA 1.217 59.370 58.100 0.088 0.000 1.147 222 Y CB -1.082 37.468 38.460 0.149 0.000 0.987 222 Y HN -0.311 nan 8.280 nan 0.000 0.509 223 V N 0.947 120.998 119.914 0.229 0.000 2.392 223 V HA -0.356 3.719 4.120 -0.074 0.000 0.249 223 V C 2.184 178.392 176.094 0.189 0.000 1.059 223 V CA 2.359 64.847 62.300 0.313 0.000 1.051 223 V CB -0.745 31.285 31.823 0.346 0.000 0.658 223 V HN 0.489 nan 8.190 nan 0.000 0.455 224 Q N -0.598 119.251 119.800 0.081 0.000 2.364 224 Q HA -0.151 4.145 4.340 -0.074 0.000 0.209 224 Q C 2.334 178.310 176.000 -0.040 0.000 0.977 224 Q CA 0.906 56.733 55.803 0.041 0.000 0.885 224 Q CB -0.191 28.566 28.738 0.031 0.000 0.941 224 Q HN 0.597 nan 8.270 nan 0.000 0.464 225 R N -0.466 119.921 120.500 -0.188 0.000 2.237 225 R HA -0.073 4.222 4.340 -0.074 0.000 0.219 225 R C 1.442 177.516 176.300 -0.378 0.000 1.080 225 R CA 0.723 56.637 56.100 -0.310 0.000 0.995 225 R CB -0.050 29.977 30.300 -0.454 0.000 0.875 225 R HN 0.261 nan 8.270 nan 0.000 0.462 226 F N -0.272 119.562 119.950 -0.193 0.000 2.407 226 F HA 0.005 4.487 4.527 -0.075 0.000 0.299 226 F C 2.422 178.180 175.800 -0.070 0.000 1.097 226 F CA 0.939 58.853 58.000 -0.143 0.000 1.422 226 F CB -0.270 38.640 39.000 -0.150 0.000 1.067 226 F HN 0.106 nan 8.300 nan 0.000 0.539 227 G N -0.678 108.167 108.800 0.075 0.000 2.509 227 G HA2 -0.232 3.684 3.960 -0.074 0.000 0.218 227 G HA3 -0.232 3.684 3.960 -0.074 0.000 0.218 227 G C 1.477 176.387 174.900 0.016 0.000 1.124 227 G CA 0.544 45.672 45.100 0.046 0.000 0.776 227 G HN 0.436 nan 8.290 nan 0.000 0.547 228 E N -0.036 120.156 120.200 -0.013 0.000 2.478 228 E HA 0.027 4.332 4.350 -0.074 0.000 0.194 228 E C 1.084 177.695 176.600 0.018 0.000 1.045 228 E CA 0.100 56.489 56.400 -0.018 0.000 0.868 228 E CB 0.046 29.712 29.700 -0.057 0.000 0.885 228 E HN 0.502 nan 8.360 nan 0.000 0.505 229 Q N 0.252 120.089 119.800 0.061 0.000 2.182 229 Q HA 0.082 4.378 4.340 -0.074 0.000 0.305 229 Q C 0.634 176.735 176.000 0.169 0.000 0.880 229 Q CA 0.093 56.007 55.803 0.186 0.000 1.131 229 Q CB 1.178 30.059 28.738 0.238 0.000 1.237 229 Q HN 0.200 nan 8.270 nan 0.000 0.447 230 T N -2.228 112.358 114.554 0.053 0.000 3.113 230 T HA -0.107 4.199 4.350 -0.074 0.000 0.263 230 T C 1.342 176.002 174.700 -0.068 0.000 1.143 230 T CA 0.943 63.052 62.100 0.015 0.000 1.090 230 T CB -0.160 68.707 68.868 -0.001 0.000 0.922 230 T HN 0.327 nan 8.240 nan 0.000 0.521 231 N N 0.649 119.232 118.700 -0.195 0.000 2.521 231 N HA 0.012 4.707 4.740 -0.074 0.000 0.188 231 N C -0.463 174.727 175.510 -0.533 0.000 1.146 231 N CA -0.028 52.796 53.050 -0.378 0.000 0.893 231 N CB -0.414 37.771 38.487 -0.503 0.000 0.975 231 N HN 0.462 nan 8.380 nan 0.000 0.451 232 F N 0.693 120.632 119.950 -0.020 0.000 2.426 232 F HA 0.396 4.879 4.527 -0.073 0.000 0.348 232 F C 1.582 177.365 175.800 -0.028 0.000 1.124 232 F CA -1.050 56.936 58.000 -0.023 0.000 1.008 232 F CB 1.749 40.739 39.000 -0.018 0.000 1.139 232 F HN -0.292 nan 8.300 nan 0.000 0.452 233 L N 2.824 124.118 121.223 0.119 0.000 2.081 233 L HA -0.250 4.046 4.340 -0.074 0.000 0.212 233 L C 2.082 178.966 176.870 0.023 0.000 1.080 233 L CA 1.423 56.286 54.840 0.039 0.000 0.754 233 L CB -0.449 41.617 42.059 0.012 0.000 0.893 233 L HN 0.695 nan 8.230 nan 0.000 0.433 234 L N -1.279 119.971 121.223 0.045 0.000 2.201 234 L HA -0.133 4.163 4.340 -0.074 0.000 0.212 234 L C 2.523 179.362 176.870 -0.052 0.000 1.105 234 L CA 0.709 55.533 54.840 -0.027 0.000 0.775 234 L CB -0.411 41.625 42.059 -0.038 0.000 0.913 234 L HN 0.194 nan 8.230 nan 0.000 0.440 235 S N -0.132 115.606 115.700 0.064 0.000 2.406 235 S HA 0.039 4.465 4.470 -0.074 0.000 0.224 235 S C 1.961 176.563 174.600 0.003 0.000 1.030 235 S CA 0.609 58.885 58.200 0.127 0.000 0.958 235 S CB 0.027 63.417 63.200 0.318 0.000 0.811 235 S HN 0.264 nan 8.310 nan 0.000 0.489 236 I N 1.173 121.750 120.570 0.012 0.000 2.252 236 I HA -0.167 3.958 4.170 -0.074 0.000 0.245 236 I C 2.283 178.346 176.117 -0.090 0.000 1.102 236 I CA 0.789 62.075 61.300 -0.023 0.000 1.385 236 I CB -0.252 37.739 38.000 -0.016 0.000 1.064 236 I HN 0.247 nan 8.210 nan 0.000 0.414 237 L N 0.501 121.657 121.223 -0.112 0.000 1.976 237 L HA -0.156 4.140 4.340 -0.074 0.000 0.209 237 L C 2.415 179.148 176.870 -0.228 0.000 1.071 237 L CA 1.900 56.651 54.840 -0.148 0.000 0.746 237 L CB -0.602 41.373 42.059 -0.140 0.000 0.890 237 L HN -0.034 nan 8.230 nan 0.000 0.432 238 V N 0.256 119.949 119.914 -0.368 0.000 2.295 238 V HA -0.205 3.870 4.120 -0.074 0.000 0.246 238 V C 2.636 178.290 176.094 -0.734 0.000 1.049 238 V CA 1.818 63.740 62.300 -0.629 0.000 1.024 238 V CB -1.699 29.584 31.823 -0.901 0.000 0.648 238 V HN 0.649 nan 8.190 nan 0.000 0.447 239 G N -0.540 107.764 108.800 -0.826 0.000 2.440 239 G HA2 -0.271 3.644 3.960 -0.074 0.000 0.218 239 G HA3 -0.271 3.644 3.960 -0.074 0.000 0.218 239 G C 1.703 176.527 174.900 -0.127 0.000 1.154 239 G CA 1.656 46.478 45.100 -0.464 0.000 0.767 239 G HN 0.465 nan 8.290 nan 0.000 0.552 240 T N 1.172 115.661 114.554 -0.109 0.000 2.746 240 T HA -0.064 4.241 4.350 -0.074 0.000 0.267 240 T C 2.539 177.251 174.700 0.020 0.000 1.039 240 T CA 1.358 63.442 62.100 -0.027 0.000 1.142 240 T CB -0.189 68.655 68.868 -0.040 0.000 0.866 240 T HN 0.201 nan 8.240 nan 0.000 0.444 241 M N -0.829 118.775 119.600 0.006 0.000 2.132 241 M HA -0.042 4.394 4.480 -0.074 0.000 0.263 241 M C 1.962 178.434 176.300 0.288 0.000 1.065 241 M CA 1.443 56.816 55.300 0.122 0.000 1.122 241 M CB -0.311 32.357 32.600 0.113 0.000 1.365 241 M HN 0.311 nan 8.290 nan 0.000 0.411 242 W N 0.371 121.637 121.300 -0.057 0.000 2.595 242 W HA 0.115 4.730 4.660 -0.075 0.000 0.257 242 W C 2.508 179.040 176.519 0.022 0.000 1.267 242 W CA 0.816 58.162 57.345 0.001 0.000 1.300 242 W CB -0.847 28.619 29.460 0.010 0.000 1.120 242 W HN 0.213 nan 8.180 nan 0.000 0.618 243 A N -0.455 122.484 122.820 0.198 0.000 2.067 243 A HA -0.127 4.149 4.320 -0.074 0.000 0.219 243 A C 1.844 179.480 177.584 0.088 0.000 1.158 243 A CA 1.237 53.346 52.037 0.121 0.000 0.661 243 A CB -0.530 18.521 19.000 0.085 0.000 0.801 243 A HN 0.219 nan 8.150 nan 0.000 0.452 244 M N -1.007 118.653 119.600 0.100 0.000 2.495 244 M HA 0.179 4.615 4.480 -0.074 0.000 0.237 244 M C 0.789 177.130 176.300 0.069 0.000 1.131 244 M CA 0.064 55.414 55.300 0.084 0.000 1.032 244 M CB -0.530 32.129 32.600 0.098 0.000 1.513 244 M HN 0.621 nan 8.290 nan 0.000 0.488 259 A N 1.586 124.089 122.820 -0.528 0.000 2.833 259 A HA 0.180 4.455 4.320 -0.074 0.000 0.293 259 A C 0.870 178.470 177.584 0.027 0.000 1.338 259 A CA -0.615 51.370 52.037 -0.087 0.000 0.959 259 A CB -0.696 18.416 19.000 0.187 0.000 1.094 259 A HN 0.821 nan 8.150 nan 0.000 0.569 260 W N 0.742 122.101 121.300 0.098 0.000 2.287 260 W HA -0.275 4.340 4.660 -0.075 0.000 0.341 260 W C 1.071 177.605 176.519 0.024 0.000 1.361 260 W CA 1.997 59.378 57.345 0.059 0.000 1.241 260 W CB -1.230 28.278 29.460 0.079 0.000 1.120 260 W HN 0.486 nan 8.180 nan 0.000 0.468 261 D N -0.163 120.470 120.400 0.389 0.000 2.144 261 D HA -0.050 4.546 4.640 -0.074 0.000 0.200 261 D C 2.232 178.610 176.300 0.130 0.000 0.978 261 D CA 1.729 55.846 54.000 0.195 0.000 0.833 261 D CB -0.939 39.957 40.800 0.160 0.000 0.961 261 D HN 0.091 nan 8.370 nan 0.000 0.470 262 A N 0.986 123.950 122.820 0.240 0.000 1.908 262 A HA -0.162 4.114 4.320 -0.074 0.000 0.218 262 A C 2.159 179.834 177.584 0.152 0.000 1.181 262 A CA 1.021 53.238 52.037 0.299 0.000 0.627 262 A CB -0.761 18.629 19.000 0.649 0.000 0.818 262 A HN 0.216 nan 8.150 nan 0.000 0.445 263 L N -0.137 120.957 121.223 -0.214 0.000 2.012 263 L HA -0.135 4.160 4.340 -0.074 0.000 0.210 263 L C 2.559 179.057 176.870 -0.620 0.000 1.073 263 L CA 2.791 57.301 54.840 -0.550 0.000 0.748 263 L CB -1.070 40.667 42.059 -0.536 0.000 0.891 263 L HN 0.409 nan 8.230 nan 0.000 0.431 264 T N -0.272 113.906 114.554 -0.627 0.000 2.684 264 T HA -0.195 4.110 4.350 -0.074 0.000 0.267 264 T C 1.879 176.426 174.700 -0.255 0.000 1.036 264 T CA 1.458 63.139 62.100 -0.699 0.000 1.148 264 T CB -0.580 68.162 68.868 -0.211 0.000 0.863 264 T HN 0.515 nan 8.240 nan 0.000 0.436 265 A N 1.408 124.174 122.820 -0.089 0.000 1.898 265 A HA 0.225 4.500 4.320 -0.074 0.000 0.216 265 A C 2.674 180.279 177.584 0.035 0.000 1.181 265 A CA 1.716 53.755 52.037 0.003 0.000 0.620 265 A CB -1.120 17.893 19.000 0.023 0.000 0.819 265 A HN 0.501 nan 8.150 nan 0.000 0.442 266 A N -1.328 121.531 122.820 0.064 0.000 1.917 266 A HA -0.201 4.075 4.320 -0.074 0.000 0.219 266 A C 2.141 179.806 177.584 0.134 0.000 1.182 266 A CA 1.772 53.891 52.037 0.137 0.000 0.633 266 A CB -0.867 18.340 19.000 0.345 0.000 0.819 266 A HN 0.784 nan 8.150 nan 0.000 0.448 267 Y N 0.347 120.621 120.300 -0.043 0.000 2.224 267 Y HA -0.146 4.357 4.550 -0.079 0.000 0.289 267 Y C 2.261 178.217 175.900 0.093 0.000 1.146 267 Y CA 1.780 59.929 58.100 0.082 0.000 1.182 267 Y CB -0.133 38.405 38.460 0.129 0.000 0.983 267 Y HN 0.074 nan 8.280 nan 0.000 0.524 268 V N -0.853 119.179 119.914 0.197 0.000 2.407 268 V HA -0.306 3.770 4.120 -0.074 0.000 0.248 268 V C 2.243 178.340 176.094 0.004 0.000 1.055 268 V CA 1.725 64.092 62.300 0.112 0.000 1.049 268 V CB -0.693 31.188 31.823 0.097 0.000 0.662 268 V HN 0.361 nan 8.190 nan 0.000 0.455 269 V N -0.753 119.167 119.914 0.010 0.000 2.358 269 V HA -0.061 4.014 4.120 -0.074 0.000 0.246 269 V C 0.789 176.878 176.094 -0.010 0.000 1.047 269 V CA 1.699 63.995 62.300 -0.006 0.000 1.035 269 V CB -0.215 31.604 31.823 -0.007 0.000 0.658 269 V HN 0.603 nan 8.190 nan 0.000 0.452 270 D N -1.181 119.219 120.400 0.001 0.000 2.613 270 D HA 0.157 4.752 4.640 -0.074 0.000 0.230 270 D C 0.802 177.046 176.300 -0.093 0.000 1.365 270 D CA -0.356 53.660 54.000 0.028 0.000 0.976 270 D CB 1.683 42.634 40.800 0.252 0.000 1.415 270 D HN 0.388 nan 8.370 nan 0.000 0.589 271 Q N 2.359 121.965 119.800 -0.323 0.000 2.437 271 Q HA -0.061 4.234 4.340 -0.074 0.000 0.210 271 Q C 0.621 176.509 176.000 -0.187 0.000 0.972 271 Q CA 0.600 56.010 55.803 -0.656 0.000 0.903 271 Q CB 0.196 28.554 28.738 -0.634 0.000 0.967 271 Q HN 0.103 nan 8.270 nan 0.000 0.486 272 K N 0.727 121.076 120.400 -0.086 0.000 2.515 272 K HA -0.001 4.274 4.320 -0.074 0.000 0.196 272 K C 1.775 178.361 176.600 -0.023 0.000 1.038 272 K CA 0.412 56.623 56.287 -0.127 0.000 0.967 272 K CB -0.073 32.212 32.500 -0.357 0.000 0.780 272 K HN 0.156 nan 8.250 nan 0.000 0.483 273 V N 0.942 121.008 119.914 0.252 0.000 2.469 273 V HA -0.163 3.912 4.120 -0.074 0.000 0.251 273 V C 1.005 177.346 176.094 0.411 0.000 1.064 273 V CA 1.535 64.120 62.300 0.474 0.000 1.066 273 V CB -0.432 31.698 31.823 0.513 0.000 0.667 273 V HN 0.378 nan 8.190 nan 0.000 0.461 274 A N -1.104 121.982 122.820 0.444 0.000 2.594 274 A HA 0.528 4.804 4.320 -0.074 0.000 0.296 274 A C -0.758 177.001 177.584 0.291 0.000 1.061 274 A CA -0.673 51.576 52.037 0.353 0.000 0.689 274 A CB 0.798 20.036 19.000 0.396 0.000 1.280 274 A HN 0.277 nan 8.150 nan 0.000 0.406 275 N N -0.637 118.153 118.700 0.150 0.000 2.483 275 N HA 0.586 5.281 4.740 -0.074 0.000 0.269 275 N C -0.363 175.192 175.510 0.075 0.000 1.209 275 N CA -0.151 52.968 53.050 0.116 0.000 0.969 275 N CB 1.583 40.111 38.487 0.068 0.000 1.173 275 N HN 0.802 nan 8.380 nan 0.000 0.475 276 V N -1.540 118.430 119.914 0.094 0.000 2.789 276 V HA 0.584 4.659 4.120 -0.074 0.000 0.311 276 V C -1.358 174.827 176.094 0.152 0.000 1.073 276 V CA -0.895 61.451 62.300 0.076 0.000 0.921 276 V CB 2.155 34.054 31.823 0.127 0.000 1.009 276 V HN 0.485 nan 8.190 nan 0.000 0.426 277 D N 4.309 124.761 120.400 0.086 0.000 2.502 277 D HA 0.471 5.067 4.640 -0.074 0.000 0.249 277 D C -2.882 173.385 176.300 -0.055 0.000 1.092 277 D CA -1.203 52.833 54.000 0.059 0.000 0.839 277 D CB 2.671 43.469 40.800 -0.002 0.000 1.264 277 D HN 0.544 nan 8.370 nan 0.000 0.511 278 P HA 0.067 nan 4.420 nan 0.000 0.267 278 P C -0.583 176.542 177.300 -0.292 0.000 1.209 278 P CA -0.151 62.626 63.100 -0.539 0.000 0.763 278 P CB 0.910 32.313 31.700 -0.494 0.000 0.816 279 V N 5.821 125.560 119.914 -0.291 0.000 2.760 279 V HA 0.365 4.440 4.120 -0.074 0.000 0.309 279 V C -2.366 173.658 176.094 -0.117 0.000 1.077 279 V CA -2.161 60.038 62.300 -0.169 0.000 0.910 279 V CB 2.594 34.325 31.823 -0.153 0.000 1.008 279 V HN 0.461 nan 8.190 nan 0.000 0.424 280 P HA 0.358 nan 4.420 nan 0.000 0.286 280 P C -1.007 176.257 177.300 -0.060 0.000 1.321 280 P CA -0.047 63.096 63.100 0.071 0.000 0.790 280 P CB 0.809 32.534 31.700 0.042 0.000 0.897 281 I N 3.639 124.257 120.570 0.079 0.000 2.339 281 I HA 0.352 4.477 4.170 -0.074 0.000 0.290 281 I C 0.509 176.620 176.117 -0.009 0.000 0.994 281 I CA -0.137 61.093 61.300 -0.116 0.000 1.191 281 I CB 1.538 39.295 38.000 -0.404 0.000 1.343 281 I HN 0.269 nan 8.210 nan 0.000 0.458 282 D N 5.119 125.403 120.400 -0.192 0.000 2.340 282 D HA 0.621 5.216 4.640 -0.074 0.000 0.243 282 D C -1.134 175.127 176.300 -0.065 0.000 0.988 282 D CA -0.369 53.579 54.000 -0.087 0.000 0.959 282 D CB 2.617 43.279 40.800 -0.230 0.000 1.226 282 D HN 0.119 nan 8.370 nan 0.000 0.509 283 V N 1.654 121.585 119.914 0.028 0.000 2.588 283 V HA 0.275 4.351 4.120 -0.074 0.000 0.304 283 V C -0.126 175.980 176.094 0.020 0.000 1.042 283 V CA -0.975 61.343 62.300 0.031 0.000 0.877 283 V CB 1.926 33.830 31.823 0.134 0.000 0.996 283 V HN 0.416 nan 8.190 nan 0.000 0.425 284 V N 5.754 125.666 119.914 -0.003 0.000 2.446 284 V HA 0.077 4.153 4.120 -0.074 0.000 0.276 284 V C 0.923 177.022 176.094 0.008 0.000 1.030 284 V CA 0.433 62.730 62.300 -0.005 0.000 1.033 284 V CB 1.097 32.912 31.823 -0.014 0.000 0.993 284 V HN 0.745 nan 8.190 nan 0.000 0.477 285 V N 2.814 122.731 119.914 0.004 0.000 3.523 285 V HA 0.096 4.172 4.120 -0.074 0.000 0.255 285 V C 0.827 176.911 176.094 -0.018 0.000 1.226 285 V CA 0.335 62.633 62.300 -0.004 0.000 1.092 285 V CB 0.109 31.936 31.823 0.006 0.000 0.817 285 V HN 0.841 nan 8.190 nan 0.000 0.458 286 D N 1.523 121.915 120.400 -0.013 0.000 2.368 286 D HA 0.103 4.698 4.640 -0.074 0.000 0.240 286 D C 0.441 176.731 176.300 -0.017 0.000 1.169 286 D CA 0.029 54.019 54.000 -0.016 0.000 0.906 286 D CB 0.487 41.279 40.800 -0.013 0.000 1.187 286 D HN 0.030 nan 8.370 nan 0.000 0.435 287 K N 2.472 122.860 120.400 -0.019 0.000 2.121 287 K HA 0.090 4.366 4.320 -0.074 0.000 0.235 287 K C 0.175 176.775 176.600 -0.001 0.000 1.200 287 K CA 0.051 56.330 56.287 -0.013 0.000 1.115 287 K CB -0.126 32.362 32.500 -0.020 0.000 1.474 287 K HN 0.371 nan 8.250 nan 0.000 0.295 288 Q N 0.393 120.196 119.800 0.005 0.000 2.378 288 Q HA 0.272 4.568 4.340 -0.074 0.000 0.276 288 Q C -1.763 174.244 176.000 0.012 0.000 1.083 288 Q CA -2.144 53.661 55.803 0.004 0.000 0.856 288 Q CB 1.060 29.796 28.738 -0.004 0.000 1.383 288 Q HN -0.044 nan 8.270 nan 0.000 0.458 289 P HA -0.170 nan 4.420 nan 0.000 0.218 289 P C 0.344 177.633 177.300 -0.017 0.000 1.148 289 P CA 1.350 64.448 63.100 -0.003 0.000 0.822 289 P CB 0.133 31.830 31.700 -0.007 0.000 0.784 290 N N -0.585 118.105 118.700 -0.017 0.000 2.295 290 N HA -0.026 4.669 4.740 -0.074 0.000 0.221 290 N C 0.056 175.564 175.510 -0.003 0.000 1.129 290 N CA -0.094 52.937 53.050 -0.032 0.000 0.836 290 N CB -0.799 37.666 38.487 -0.037 0.000 1.040 290 N HN 0.203 nan 8.380 nan 0.000 0.494 291 E N 0.374 120.598 120.200 0.040 0.000 2.502 291 E HA 0.174 4.480 4.350 -0.074 0.000 0.261 291 E C 0.818 177.496 176.600 0.129 0.000 0.974 291 E CA 1.129 57.571 56.400 0.069 0.000 0.936 291 E CB -0.099 29.653 29.700 0.086 0.000 0.926 291 E HN 0.453 nan 8.360 nan 0.000 0.459 292 G N 2.347 111.192 108.800 0.075 0.000 2.176 292 G HA2 -0.316 3.599 3.960 -0.074 0.000 0.253 292 G HA3 -0.316 3.599 3.960 -0.074 0.000 0.253 292 G C 0.272 175.196 174.900 0.039 0.000 0.979 292 G CA 0.117 45.276 45.100 0.098 0.000 0.641 292 G HN 0.920 nan 8.290 nan 0.000 0.530 293 A N 0.715 123.532 122.820 -0.006 0.000 2.425 293 A HA 0.642 4.917 4.320 -0.074 0.000 0.249 293 A C 0.919 178.462 177.584 -0.068 0.000 1.084 293 A CA 1.129 53.135 52.037 -0.051 0.000 0.781 293 A CB 0.209 19.172 19.000 -0.062 0.000 1.019 293 A HN 1.641 nan 8.150 nan 0.000 0.490 294 T N 0.390 114.878 114.554 -0.110 0.000 2.738 294 T HA 0.523 4.829 4.350 -0.074 0.000 0.298 294 T C -0.050 174.541 174.700 -0.182 0.000 0.962 294 T CA -0.182 61.801 62.100 -0.195 0.000 0.972 294 T CB -0.011 68.680 68.868 -0.296 0.000 0.928 294 T HN 1.471 nan 8.240 nan 0.000 0.474 295 V N 1.147 120.956 119.914 -0.174 0.000 2.815 295 V HA 0.668 4.743 4.120 -0.074 0.000 0.314 295 V C -0.009 175.971 176.094 -0.190 0.000 1.064 295 V CA -1.696 60.510 62.300 -0.157 0.000 0.952 295 V CB 1.533 33.282 31.823 -0.123 0.000 1.020 295 V HN 0.833 nan 8.190 nan 0.000 0.439 296 R N 1.513 121.912 120.500 -0.169 0.000 2.442 296 R HA 0.453 4.749 4.340 -0.074 0.000 0.291 296 R C 0.060 176.236 176.300 -0.208 0.000 1.069 296 R CA 0.082 56.074 56.100 -0.180 0.000 1.022 296 R CB 1.073 31.292 30.300 -0.135 0.000 0.976 296 R HN 0.948 nan 8.270 nan 0.000 0.443 297 T N 0.221 114.596 114.554 -0.299 0.000 2.888 297 T HA 0.148 4.453 4.350 -0.074 0.000 0.284 297 T C 0.165 174.714 174.700 -0.252 0.000 1.017 297 T CA -0.878 61.022 62.100 -0.334 0.000 1.022 297 T CB 1.108 69.614 68.868 -0.603 0.000 1.013 297 T HN 0.449 nan 8.240 nan 0.000 0.465 298 D N 2.421 122.721 120.400 -0.167 0.000 2.340 298 D HA 0.254 4.849 4.640 -0.074 0.000 0.217 298 D C 0.886 177.147 176.300 -0.066 0.000 1.081 298 D CA -0.010 53.931 54.000 -0.098 0.000 0.842 298 D CB 0.091 40.851 40.800 -0.067 0.000 0.934 298 D HN 0.747 nan 8.370 nan 0.000 0.511 299 A N 1.251 124.015 122.820 -0.093 0.000 2.587 299 A HA -0.064 4.211 4.320 -0.074 0.000 0.235 299 A C 0.597 178.224 177.584 0.072 0.000 1.044 299 A CA 0.266 52.307 52.037 0.007 0.000 0.754 299 A CB 0.110 19.149 19.000 0.065 0.000 0.968 299 A HN 0.093 nan 8.150 nan 0.000 0.509 300 E N 2.019 122.257 120.200 0.064 0.000 2.392 300 E HA 0.069 4.374 4.350 -0.074 0.000 0.264 300 E C 0.066 176.718 176.600 0.087 0.000 1.024 300 E CA 0.036 56.472 56.400 0.060 0.000 0.903 300 E CB 0.200 29.922 29.700 0.038 0.000 0.963 300 E HN 0.703 nan 8.360 nan 0.000 0.432 301 N N 0.870 119.614 118.700 0.073 0.000 2.714 301 N HA -0.287 4.409 4.740 -0.074 0.000 0.250 301 N C -0.755 174.803 175.510 0.079 0.000 1.117 301 N CA 0.924 54.011 53.050 0.061 0.000 0.719 301 N CB -2.014 36.495 38.487 0.037 0.000 1.081 301 N HN 0.492 nan 8.380 nan 0.000 0.557 302 Y N 1.883 122.181 120.300 -0.002 0.000 2.425 302 Y HA 0.270 4.778 4.550 -0.070 0.000 0.331 302 Y C -1.660 174.240 175.900 -0.000 0.000 1.157 302 Y CA -1.369 56.732 58.100 0.001 0.000 1.372 302 Y CB 0.630 39.086 38.460 -0.007 0.000 1.253 302 Y HN -0.035 nan 8.280 nan 0.000 0.536 303 P HA 0.029 nan 4.420 nan 0.000 0.266 303 P C -0.992 176.303 177.300 -0.009 0.000 1.195 303 P CA 0.368 63.357 63.100 -0.184 0.000 0.768 303 P CB 0.425 31.957 31.700 -0.279 0.000 0.838 304 L N 2.334 123.541 121.223 -0.028 0.000 2.357 304 L HA 0.429 4.724 4.340 -0.074 0.000 0.273 304 L C 0.620 177.384 176.870 -0.176 0.000 1.080 304 L CA -0.109 54.650 54.840 -0.135 0.000 0.803 304 L CB 0.966 42.842 42.059 -0.304 0.000 1.174 304 L HN 0.291 nan 8.230 nan 0.000 0.443 305 T N 1.664 116.085 114.554 -0.220 0.000 2.841 305 T HA 0.483 4.789 4.350 -0.074 0.000 0.283 305 T C -0.623 173.874 174.700 -0.338 0.000 1.000 305 T CA -0.335 61.717 62.100 -0.080 0.000 0.977 305 T CB 0.837 69.800 68.868 0.158 0.000 0.979 305 T HN 0.086 nan 8.240 nan 0.000 0.446 306 F N 2.499 122.468 119.950 0.032 0.000 2.368 306 F HA 0.362 4.844 4.527 -0.075 0.000 0.362 306 F C 0.443 176.176 175.800 -0.112 0.000 1.137 306 F CA -0.878 57.105 58.000 -0.029 0.000 1.161 306 F CB 0.348 39.337 39.000 -0.017 0.000 1.265 306 F HN 0.177 nan 8.300 nan 0.000 0.530 307 V N 3.980 123.852 119.914 -0.070 0.000 2.488 307 V HA 0.425 4.500 4.120 -0.074 0.000 0.277 307 V C 0.682 176.637 176.094 -0.231 0.000 1.046 307 V CA -0.987 61.219 62.300 -0.157 0.000 0.986 307 V CB 0.579 32.318 31.823 -0.141 0.000 0.989 307 V HN 0.833 nan 8.190 nan 0.000 0.475 308 A N 7.156 129.683 122.820 -0.488 0.000 2.462 308 A HA 0.612 4.887 4.320 -0.074 0.000 0.243 308 A C 0.266 177.679 177.584 -0.285 0.000 1.076 308 A CA -0.134 51.544 52.037 -0.598 0.000 0.773 308 A CB 0.177 18.255 19.000 -1.537 0.000 1.010 308 A HN 0.737 nan 8.150 nan 0.000 0.493 309 R N 1.092 121.507 120.500 -0.142 0.000 2.604 309 R HA 0.279 4.574 4.340 -0.074 0.000 0.281 309 R C -0.821 175.479 176.300 -0.000 0.000 1.020 309 R CA -0.814 55.250 56.100 -0.059 0.000 0.899 309 R CB 0.909 31.187 30.300 -0.037 0.000 1.205 309 R HN 0.914 nan 8.270 nan 0.000 0.450 310 N N 1.368 120.078 118.700 0.016 0.000 2.650 310 N HA -0.159 4.536 4.740 -0.074 0.000 0.272 310 N C -2.391 173.168 175.510 0.081 0.000 1.058 310 N CA 0.287 53.364 53.050 0.044 0.000 0.765 310 N CB -0.652 37.856 38.487 0.035 0.000 0.902 310 N HN 0.395 nan 8.380 nan 0.000 0.551 311 P HA 0.007 nan 4.420 nan 0.000 0.270 311 P C -0.340 177.066 177.300 0.176 0.000 1.223 311 P CA 0.226 63.440 63.100 0.191 0.000 0.785 311 P CB 0.703 32.545 31.700 0.236 0.000 0.923 312 E N 1.132 121.469 120.200 0.228 0.000 1.865 312 E HA 0.171 4.476 4.350 -0.074 0.000 0.269 312 E C 1.300 178.082 176.600 0.303 0.000 1.177 312 E CA -0.174 56.367 56.400 0.234 0.000 0.932 312 E CB 0.316 30.158 29.700 0.235 0.000 1.066 312 E HN 0.401 nan 8.360 nan 0.000 0.405 313 A N 4.201 127.152 122.820 0.218 0.000 1.851 313 A HA -0.283 3.993 4.320 -0.074 0.000 0.216 313 A C 1.786 179.512 177.584 0.237 0.000 1.195 313 A CA 1.689 53.860 52.037 0.224 0.000 0.622 313 A CB -0.199 18.881 19.000 0.132 0.000 0.831 313 A HN 0.405 nan 8.150 nan 0.000 0.444 314 E N -0.644 119.659 120.200 0.172 0.000 2.085 314 E HA -0.184 4.122 4.350 -0.074 0.000 0.194 314 E C 1.625 178.324 176.600 0.165 0.000 0.994 314 E CA 1.337 57.814 56.400 0.128 0.000 0.801 314 E CB -0.707 29.060 29.700 0.113 0.000 0.743 314 E HN 0.630 nan 8.360 nan 0.000 0.453 315 F N 0.779 120.779 119.950 0.084 0.000 2.126 315 F HA -0.187 4.294 4.527 -0.076 0.000 0.299 315 F C 2.036 177.889 175.800 0.089 0.000 1.096 315 F CA 1.282 59.327 58.000 0.076 0.000 1.255 315 F CB -0.415 38.640 39.000 0.093 0.000 0.997 315 F HN 0.085 nan 8.300 nan 0.000 0.479 316 F N 0.678 120.640 119.950 0.021 0.000 2.075 316 F HA -0.166 4.316 4.527 -0.075 0.000 0.297 316 F C 1.933 177.671 175.800 -0.103 0.000 1.113 316 F CA 1.859 59.813 58.000 -0.075 0.000 1.218 316 F CB -0.845 38.187 39.000 0.054 0.000 0.984 316 F HN -0.028 nan 8.300 nan 0.000 0.472 317 L N 0.144 121.176 121.223 -0.318 0.000 2.042 317 L HA -0.232 4.063 4.340 -0.074 0.000 0.210 317 L C 2.169 178.899 176.870 -0.233 0.000 1.076 317 L CA 1.564 56.124 54.840 -0.466 0.000 0.749 317 L CB -0.909 40.902 42.059 -0.412 0.000 0.893 317 L HN 0.124 nan 8.230 nan 0.000 0.432 318 D N -0.435 119.854 120.400 -0.185 0.000 2.117 318 D HA -0.207 4.388 4.640 -0.074 0.000 0.198 318 D C 2.138 178.279 176.300 -0.265 0.000 0.982 318 D CA 1.128 55.033 54.000 -0.158 0.000 0.828 318 D CB -0.132 40.606 40.800 -0.104 0.000 0.967 318 D HN 0.265 nan 8.370 nan 0.000 0.464 319 M N 0.123 119.473 119.600 -0.418 0.000 2.080 319 M HA -0.180 4.256 4.480 -0.074 0.000 0.260 319 M C 1.988 178.077 176.300 -0.351 0.000 1.068 319 M CA 1.240 56.276 55.300 -0.441 0.000 1.109 319 M CB -0.021 32.236 32.600 -0.570 0.000 1.342 319 M HN 0.060 nan 8.290 nan 0.000 0.405 320 L N 0.718 121.677 121.223 -0.440 0.000 2.046 320 L HA -0.155 4.141 4.340 -0.074 0.000 0.208 320 L C 2.074 178.873 176.870 -0.118 0.000 1.077 320 L CA 1.534 56.179 54.840 -0.324 0.000 0.747 320 L CB -0.945 40.825 42.059 -0.481 0.000 0.896 320 L HN 0.350 nan 8.230 nan 0.000 0.432 321 L N -0.112 121.026 121.223 -0.141 0.000 2.046 321 L HA -0.178 4.117 4.340 -0.074 0.000 0.208 321 L C 2.814 179.557 176.870 -0.212 0.000 1.077 321 L CA 1.978 56.662 54.840 -0.259 0.000 0.747 321 L CB -0.898 40.956 42.059 -0.341 0.000 0.896 321 L HN 0.401 nan 8.230 nan 0.000 0.432 322 R N -1.288 119.086 120.500 -0.211 0.000 2.073 322 R HA -0.128 4.167 4.340 -0.074 0.000 0.234 322 R C 2.196 178.362 176.300 -0.223 0.000 1.134 322 R CA 1.696 57.666 56.100 -0.217 0.000 0.952 322 R CB -0.211 29.974 30.300 -0.192 0.000 0.850 322 R HN 0.318 nan 8.270 nan 0.000 0.433 323 S N 0.611 116.195 115.700 -0.192 0.000 2.383 323 S HA -0.110 4.315 4.470 -0.074 0.000 0.229 323 S C 1.843 176.345 174.600 -0.164 0.000 1.030 323 S CA 1.176 59.275 58.200 -0.169 0.000 1.002 323 S CB -0.166 62.941 63.200 -0.155 0.000 0.829 323 S HN 0.575 nan 8.310 nan 0.000 0.467 324 A N 1.043 123.788 122.820 -0.125 0.000 2.248 324 A HA 0.035 4.310 4.320 -0.074 0.000 0.210 324 A C 1.813 179.277 177.584 -0.200 0.000 1.174 324 A CA 0.594 52.585 52.037 -0.077 0.000 0.750 324 A CB -0.250 18.838 19.000 0.147 0.000 0.780 324 A HN 0.384 nan 8.150 nan 0.000 0.478 325 R N -0.999 119.240 120.500 -0.434 0.000 2.393 325 R HA 0.259 4.554 4.340 -0.074 0.000 0.244 325 R C 1.838 177.685 176.300 -0.755 0.000 0.920 325 R CA 0.529 55.968 56.100 -1.102 0.000 1.076 325 R CB 0.029 29.632 30.300 -1.160 0.000 1.119 325 R HN 0.427 nan 8.270 nan 0.000 0.524 326 A N 1.031 123.657 122.820 -0.323 0.000 2.019 326 A HA -0.103 4.172 4.320 -0.074 0.000 0.219 326 A C 1.133 178.695 177.584 -0.037 0.000 1.164 326 A CA 1.220 53.162 52.037 -0.158 0.000 0.644 326 A CB -0.431 18.508 19.000 -0.102 0.000 0.805 326 A HN 0.599 nan 8.150 nan 0.000 0.449 327 C N 0.000 119.329 119.300 0.048 0.000 2.653 327 C HA 0.000 4.415 4.460 -0.074 0.000 0.325 327 C CA 0.000 59.139 59.018 0.202 0.000 1.963 327 C CB 0.000 27.786 27.740 0.076 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568