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 1j6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHMPKVEIAP SEIKIPDNVL KAKLGFGGAE EIPEEFRKTV NRAYEELLDA DATA SEQUENCE AKPVVLWRDF EVDGSLSFDD MRLTGELATK HLSGSKIITV FLATLGKKVD DATA SEQUENCE EKIEEYFRKG EDLLAFFIDG IASEMVEYAL RKVDAELRMK RSNLEGSFRI DATA SEQUENCE SPGYGDLPLS LNKKIAEIFK EEVDVNVIED SYVLVPRKTI TAFVGWR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.295 175.328 -0.055 0.000 0.993 1 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 1 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 2 H N 5.282 124.253 119.070 -0.165 0.000 2.846 2 H HA 0.331 4.886 4.556 -0.002 0.000 0.278 2 H C -0.113 175.074 175.328 -0.236 0.000 1.117 2 H CA -0.394 55.528 56.048 -0.211 0.000 1.406 2 H CB 0.534 30.179 29.762 -0.195 0.000 1.445 2 H HN 0.497 nan 8.280 nan 0.000 0.469 3 M N 7.950 127.258 119.600 -0.487 0.000 2.634 3 M HA 0.245 4.724 4.480 -0.002 0.000 0.211 3 M C -2.618 173.330 176.300 -0.588 0.000 1.019 3 M CA -1.775 53.277 55.300 -0.414 0.000 0.834 3 M CB 0.678 33.189 32.600 -0.149 0.000 1.376 3 M HN 0.449 nan 8.290 nan 0.000 0.465 4 P HA 0.301 nan 4.420 nan 0.000 0.272 4 P C -0.778 175.902 177.300 -1.033 0.000 1.223 4 P CA 0.054 62.523 63.100 -1.052 0.000 0.784 4 P CB 0.760 31.629 31.700 -1.385 0.000 0.923 5 K N -0.539 119.489 120.400 -0.621 0.000 2.551 5 K HA 0.673 4.992 4.320 -0.002 0.000 0.269 5 K C -1.901 174.669 176.600 -0.049 0.000 0.949 5 K CA -1.040 55.082 56.287 -0.275 0.000 0.849 5 K CB 1.567 33.964 32.500 -0.170 0.000 1.411 5 K HN 0.119 nan 8.250 nan 0.000 0.432 6 V N 1.405 121.391 119.914 0.121 0.000 2.789 6 V HA 0.341 4.460 4.120 -0.002 0.000 0.311 6 V C -1.057 175.082 176.094 0.076 0.000 1.073 6 V CA -0.732 61.646 62.300 0.131 0.000 0.921 6 V CB 2.031 33.993 31.823 0.232 0.000 1.009 6 V HN 0.819 nan 8.190 nan 0.000 0.426 7 E N 4.657 124.885 120.200 0.046 0.000 2.158 7 E HA 0.596 4.945 4.350 -0.002 0.000 0.271 7 E C -1.291 175.327 176.600 0.031 0.000 0.911 7 E CA -0.479 55.938 56.400 0.029 0.000 0.767 7 E CB 2.598 32.306 29.700 0.013 0.000 1.120 7 E HN 0.471 nan 8.360 nan 0.000 0.405 8 I N 1.992 122.579 120.570 0.027 0.000 2.406 8 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 8 I C 0.098 176.223 176.117 0.014 0.000 0.999 8 I CA -0.898 60.417 61.300 0.026 0.000 1.124 8 I CB 1.818 39.837 38.000 0.032 0.000 1.289 8 I HN 0.516 nan 8.210 nan 0.000 0.441 9 A N 7.872 130.699 122.820 0.011 0.000 2.520 9 A HA 0.296 4.615 4.320 -0.002 0.000 0.245 9 A C -1.679 175.904 177.584 -0.003 0.000 1.072 9 A CA -0.898 51.140 52.037 0.001 0.000 0.761 9 A CB -0.211 18.790 19.000 0.002 0.000 1.004 9 A HN 0.571 nan 8.150 nan 0.000 0.499 10 P HA -0.203 nan 4.420 nan 0.000 0.216 10 P C 1.579 178.863 177.300 -0.027 0.000 1.150 10 P CA 2.079 65.158 63.100 -0.036 0.000 0.843 10 P CB 0.029 31.680 31.700 -0.082 0.000 0.787 11 S N -1.282 114.403 115.700 -0.025 0.000 2.515 11 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 11 S C 1.499 176.126 174.600 0.045 0.000 0.987 11 S CA 0.708 58.919 58.200 0.019 0.000 0.936 11 S CB -0.785 62.422 63.200 0.012 0.000 0.766 11 S HN 0.092 nan 8.310 nan 0.000 0.528 12 E N 0.889 121.106 120.200 0.029 0.000 2.489 12 E HA 0.277 4.625 4.350 -0.002 0.000 0.193 12 E C -0.050 176.571 176.600 0.036 0.000 1.057 12 E CA 0.043 56.460 56.400 0.029 0.000 0.866 12 E CB -0.053 29.660 29.700 0.023 0.000 0.916 12 E HN 0.649 nan 8.360 nan 0.000 0.500 13 I N 2.031 122.629 120.570 0.047 0.000 2.291 13 I HA 0.082 4.251 4.170 -0.002 0.000 0.290 13 I C 0.604 176.742 176.117 0.036 0.000 1.050 13 I CA -0.365 60.968 61.300 0.054 0.000 1.245 13 I CB 0.710 38.752 38.000 0.069 0.000 1.405 13 I HN -0.395 nan 8.210 nan 0.000 0.478 14 K N 8.314 128.713 120.400 -0.003 0.000 2.273 14 K HA 0.422 4.740 4.320 -0.002 0.000 0.287 14 K C -0.651 175.815 176.600 -0.222 0.000 1.089 14 K CA -0.459 55.786 56.287 -0.070 0.000 0.909 14 K CB 0.523 32.990 32.500 -0.054 0.000 1.123 14 K HN 0.544 nan 8.250 nan 0.000 0.473 15 I N 6.944 127.351 120.570 -0.271 0.000 2.365 15 I HA 0.184 4.353 4.170 -0.002 0.000 0.291 15 I C -1.927 173.965 176.117 -0.375 0.000 1.004 15 I CA -2.434 58.561 61.300 -0.508 0.000 1.311 15 I CB 1.146 38.944 38.000 -0.336 0.000 1.401 15 I HN 0.394 nan 8.210 nan 0.000 0.491 16 P HA 0.045 nan 4.420 nan 0.000 0.268 16 P C -0.019 177.179 177.300 -0.169 0.000 1.204 16 P CA -0.087 62.882 63.100 -0.218 0.000 0.768 16 P CB 0.565 32.169 31.700 -0.160 0.000 0.842 17 D N 1.745 122.066 120.400 -0.131 0.000 2.133 17 D HA -0.205 4.434 4.640 -0.002 0.000 0.192 17 D C 1.367 177.622 176.300 -0.075 0.000 1.001 17 D CA 1.509 55.442 54.000 -0.112 0.000 0.844 17 D CB -0.404 40.339 40.800 -0.094 0.000 0.944 17 D HN 0.405 nan 8.370 nan 0.000 0.447 18 N N 0.091 118.760 118.700 -0.052 0.000 2.309 18 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 18 N C 1.925 177.429 175.510 -0.010 0.000 1.018 18 N CA 0.282 53.320 53.050 -0.019 0.000 0.876 18 N CB 0.119 38.601 38.487 -0.009 0.000 0.972 18 N HN 0.123 nan 8.380 nan 0.000 0.434 19 V N 1.534 121.430 119.914 -0.030 0.000 2.407 19 V HA -0.097 4.022 4.120 -0.002 0.000 0.245 19 V C 2.438 178.518 176.094 -0.023 0.000 1.041 19 V CA 0.836 63.130 62.300 -0.010 0.000 1.040 19 V CB -0.356 31.460 31.823 -0.011 0.000 0.671 19 V HN 0.204 nan 8.190 nan 0.000 0.455 20 L N -0.285 120.899 121.223 -0.065 0.000 1.961 20 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 20 L C 2.745 179.603 176.870 -0.020 0.000 1.072 20 L CA 1.949 56.749 54.840 -0.067 0.000 0.749 20 L CB -0.418 41.569 42.059 -0.120 0.000 0.889 20 L HN 0.249 nan 8.230 nan 0.000 0.432 21 K N -0.538 119.866 120.400 0.005 0.000 2.059 21 K HA -0.277 4.042 4.320 -0.002 0.000 0.212 21 K C 1.979 178.638 176.600 0.098 0.000 1.050 21 K CA 1.778 58.127 56.287 0.105 0.000 0.927 21 K CB -0.344 32.206 32.500 0.083 0.000 0.714 21 K HN 0.456 nan 8.250 nan 0.000 0.447 22 A N 1.322 124.169 122.820 0.045 0.000 1.933 22 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 22 A C 2.019 179.607 177.584 0.008 0.000 1.175 22 A CA 1.678 53.732 52.037 0.029 0.000 0.628 22 A CB -0.282 18.734 19.000 0.026 0.000 0.814 22 A HN 0.115 nan 8.150 nan 0.000 0.444 23 K N -0.110 120.288 120.400 -0.003 0.000 2.211 23 K HA 0.071 4.390 4.320 -0.002 0.000 0.203 23 K C 1.113 177.676 176.600 -0.062 0.000 1.050 23 K CA 1.013 57.284 56.287 -0.026 0.000 0.945 23 K CB -0.334 32.144 32.500 -0.036 0.000 0.732 23 K HN 0.484 nan 8.250 nan 0.000 0.451 24 L N -1.122 120.066 121.223 -0.059 0.000 2.741 24 L HA 0.305 4.644 4.340 -0.002 0.000 0.237 24 L C 0.794 177.559 176.870 -0.174 0.000 1.178 24 L CA 0.207 55.016 54.840 -0.052 0.000 0.973 24 L CB 0.085 42.093 42.059 -0.084 0.000 1.255 24 L HN 0.410 nan 8.230 nan 0.000 0.498 25 G N 0.142 108.829 108.800 -0.189 0.000 2.157 25 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.248 25 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.248 25 G C 0.171 174.737 174.900 -0.555 0.000 0.979 25 G CA -0.157 44.734 45.100 -0.349 0.000 0.650 25 G HN 0.371 nan 8.290 nan 0.000 0.529 26 F N 1.786 121.751 119.950 0.025 0.000 2.963 26 F HA 0.505 5.031 4.527 -0.002 0.000 0.321 26 F C 1.609 177.412 175.800 0.005 0.000 1.234 26 F CA -0.628 57.377 58.000 0.009 0.000 1.296 26 F CB 0.634 39.628 39.000 -0.010 0.000 0.981 26 F HN 0.254 nan 8.300 nan 0.000 0.507 27 G N 0.298 109.153 108.800 0.091 0.000 2.248 27 G HA2 0.348 4.307 3.960 -0.002 0.000 0.260 27 G HA3 0.348 4.307 3.960 -0.002 0.000 0.260 27 G C 0.998 175.942 174.900 0.072 0.000 1.214 27 G CA 0.575 45.715 45.100 0.067 0.000 0.979 27 G HN 0.767 nan 8.290 nan 0.000 0.454 28 G N 2.310 111.148 108.800 0.063 0.000 2.454 28 G HA2 0.080 4.039 3.960 -0.002 0.000 0.225 28 G HA3 0.080 4.039 3.960 -0.002 0.000 0.225 28 G C 1.120 176.051 174.900 0.052 0.000 1.138 28 G CA 0.672 45.801 45.100 0.049 0.000 0.667 28 G HN 2.231 nan 8.290 nan 0.000 0.512 29 A N 0.911 123.779 122.820 0.081 0.000 2.622 29 A HA 0.303 4.622 4.320 -0.002 0.000 0.235 29 A C 1.244 178.844 177.584 0.027 0.000 1.013 29 A CA 1.971 54.048 52.037 0.067 0.000 0.765 29 A CB -0.034 19.032 19.000 0.110 0.000 0.921 29 A HN 0.983 nan 8.150 nan 0.000 0.506 30 E N 0.525 120.729 120.200 0.006 0.000 2.150 30 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 30 E C 0.242 176.820 176.600 -0.035 0.000 0.985 30 E CA 1.123 57.516 56.400 -0.012 0.000 0.814 30 E CB 0.154 29.846 29.700 -0.012 0.000 0.752 30 E HN 0.698 nan 8.360 nan 0.000 0.466 31 E N -0.019 120.149 120.200 -0.053 0.000 2.393 31 E HA 0.231 4.580 4.350 -0.002 0.000 0.273 31 E C -0.891 175.604 176.600 -0.175 0.000 0.918 31 E CA -0.920 55.420 56.400 -0.100 0.000 0.773 31 E CB 1.652 31.297 29.700 -0.092 0.000 1.275 31 E HN 0.261 nan 8.360 nan 0.000 0.451 32 I N 2.239 122.636 120.570 -0.289 0.000 2.587 32 I HA 0.197 4.366 4.170 -0.002 0.000 0.284 32 I C -2.067 173.810 176.117 -0.399 0.000 1.134 32 I CA -1.281 59.657 61.300 -0.603 0.000 1.410 32 I CB 0.649 38.267 38.000 -0.637 0.000 1.392 32 I HN 0.109 nan 8.210 nan 0.000 0.545 33 P HA -0.033 nan 4.420 nan 0.000 0.264 33 P C 0.135 177.363 177.300 -0.120 0.000 1.179 33 P CA 0.276 63.313 63.100 -0.105 0.000 0.763 33 P CB 0.496 32.253 31.700 0.095 0.000 0.806 34 E N 1.608 121.741 120.200 -0.113 0.000 2.160 34 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 34 E C 1.647 178.154 176.600 -0.154 0.000 0.991 34 E CA 1.390 57.723 56.400 -0.112 0.000 0.810 34 E CB -0.105 29.542 29.700 -0.089 0.000 0.742 34 E HN 0.674 nan 8.360 nan 0.000 0.466 35 E N 0.112 120.154 120.200 -0.263 0.000 2.265 35 E HA -0.182 4.166 4.350 -0.002 0.000 0.196 35 E C 1.054 177.316 176.600 -0.563 0.000 0.996 35 E CA 0.956 57.080 56.400 -0.461 0.000 0.832 35 E CB -0.180 29.123 29.700 -0.661 0.000 0.756 35 E HN 0.356 nan 8.360 nan 0.000 0.491 36 F N -0.005 119.967 119.950 0.037 0.000 2.682 36 F HA 0.359 4.885 4.527 -0.002 0.000 0.308 36 F C 2.267 178.069 175.800 0.004 0.000 1.093 36 F CA -0.749 57.317 58.000 0.110 0.000 1.244 36 F CB 0.347 39.489 39.000 0.237 0.000 1.052 36 F HN -0.160 nan 8.300 nan 0.000 0.573 37 R N 1.234 121.758 120.500 0.041 0.000 2.070 37 R HA -0.111 4.228 4.340 -0.002 0.000 0.233 37 R C 1.944 178.255 176.300 0.018 0.000 1.137 37 R CA 1.412 57.501 56.100 -0.020 0.000 0.945 37 R CB -0.094 30.172 30.300 -0.056 0.000 0.845 37 R HN 0.246 nan 8.270 nan 0.000 0.430 38 K N -0.754 119.668 120.400 0.038 0.000 2.097 38 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 38 K C 2.025 178.684 176.600 0.099 0.000 1.049 38 K CA 1.763 58.081 56.287 0.051 0.000 0.933 38 K CB -0.049 32.474 32.500 0.039 0.000 0.717 38 K HN 0.205 nan 8.250 nan 0.000 0.442 39 T N 0.959 115.618 114.554 0.177 0.000 2.701 39 T HA -0.098 4.251 4.350 -0.002 0.000 0.263 39 T C 2.038 176.911 174.700 0.288 0.000 1.040 39 T CA 1.144 63.412 62.100 0.280 0.000 1.147 39 T CB -0.184 68.983 68.868 0.500 0.000 0.865 39 T HN -0.068 nan 8.240 nan 0.000 0.426 40 V N 2.567 122.583 119.914 0.170 0.000 2.295 40 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 40 V C 2.479 178.593 176.094 0.034 0.000 1.049 40 V CA 1.542 63.803 62.300 -0.065 0.000 1.024 40 V CB -0.725 30.910 31.823 -0.314 0.000 0.648 40 V HN 0.417 nan 8.190 nan 0.000 0.447 41 N N 0.062 118.785 118.700 0.039 0.000 2.061 41 N HA -0.201 4.538 4.740 -0.002 0.000 0.193 41 N C 1.984 177.561 175.510 0.112 0.000 1.030 41 N CA 1.505 54.599 53.050 0.073 0.000 0.856 41 N CB -0.441 38.073 38.487 0.046 0.000 1.023 41 N HN 0.368 nan 8.380 nan 0.000 0.424 42 R N 0.621 121.177 120.500 0.093 0.000 2.075 42 R HA 0.037 4.376 4.340 -0.002 0.000 0.232 42 R C 1.973 178.307 176.300 0.056 0.000 1.126 42 R CA 1.135 57.275 56.100 0.067 0.000 0.963 42 R CB -0.327 30.000 30.300 0.046 0.000 0.858 42 R HN 0.206 nan 8.270 nan 0.000 0.435 43 A N 0.132 123.005 122.820 0.087 0.000 1.892 43 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 43 A C 2.027 179.666 177.584 0.092 0.000 1.188 43 A CA 1.602 53.686 52.037 0.079 0.000 0.631 43 A CB -0.896 18.220 19.000 0.192 0.000 0.822 43 A HN 0.569 nan 8.150 nan 0.000 0.447 44 Y N 0.439 120.736 120.300 -0.006 0.000 2.263 44 Y HA -0.090 4.459 4.550 -0.002 0.000 0.292 44 Y C 2.301 178.197 175.900 -0.007 0.000 1.130 44 Y CA 1.762 59.851 58.100 -0.018 0.000 1.179 44 Y CB 0.010 38.448 38.460 -0.037 0.000 0.998 44 Y HN 0.323 nan 8.280 nan 0.000 0.532 45 E N 0.350 120.562 120.200 0.021 0.000 2.106 45 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 45 E C 1.978 178.540 176.600 -0.063 0.000 0.984 45 E CA 1.187 57.560 56.400 -0.046 0.000 0.806 45 E CB -0.073 29.644 29.700 0.027 0.000 0.750 45 E HN 0.625 nan 8.360 nan 0.000 0.458 46 E N 0.760 120.948 120.200 -0.020 0.000 2.028 46 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 46 E C 2.250 178.834 176.600 -0.027 0.000 0.988 46 E CA 0.356 56.763 56.400 0.011 0.000 0.799 46 E CB -0.421 29.314 29.700 0.059 0.000 0.755 46 E HN 0.119 nan 8.360 nan 0.000 0.447 47 L N 1.369 122.556 121.223 -0.061 0.000 2.043 47 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 47 L C 2.277 179.056 176.870 -0.152 0.000 1.075 47 L CA 1.469 56.254 54.840 -0.092 0.000 0.752 47 L CB -0.718 41.283 42.059 -0.096 0.000 0.891 47 L HN 0.074 nan 8.230 nan 0.000 0.432 48 L N -0.757 120.314 121.223 -0.252 0.000 2.083 48 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 48 L C 2.250 179.048 176.870 -0.120 0.000 1.083 48 L CA 1.623 56.319 54.840 -0.240 0.000 0.752 48 L CB -0.685 41.182 42.059 -0.320 0.000 0.899 48 L HN 0.405 nan 8.230 nan 0.000 0.433 49 D N -0.029 120.320 120.400 -0.084 0.000 2.144 49 D HA -0.158 4.481 4.640 -0.002 0.000 0.200 49 D C 2.033 178.315 176.300 -0.030 0.000 0.978 49 D CA 1.252 55.227 54.000 -0.043 0.000 0.833 49 D CB 0.204 40.992 40.800 -0.020 0.000 0.961 49 D HN 0.237 nan 8.370 nan 0.000 0.470 50 A N -0.054 122.749 122.820 -0.028 0.000 2.044 50 A HA 0.553 4.872 4.320 -0.002 0.000 0.213 50 A C 1.339 178.912 177.584 -0.018 0.000 1.169 50 A CA 0.457 52.485 52.037 -0.014 0.000 0.724 50 A CB -0.271 18.729 19.000 0.000 0.000 0.840 50 A HN 0.328 nan 8.150 nan 0.000 0.463 51 A N 0.300 123.102 122.820 -0.031 0.000 2.440 51 A HA 0.541 4.860 4.320 -0.002 0.000 0.251 51 A C 0.040 177.611 177.584 -0.021 0.000 1.089 51 A CA -0.033 51.989 52.037 -0.026 0.000 0.779 51 A CB -0.000 18.977 19.000 -0.037 0.000 1.022 51 A HN 0.304 nan 8.150 nan 0.000 0.492 52 K N 2.935 123.328 120.400 -0.012 0.000 2.753 52 K HA 0.305 4.623 4.320 -0.002 0.000 0.185 52 K C -2.953 173.645 176.600 -0.004 0.000 1.071 52 K CA -1.443 54.839 56.287 -0.008 0.000 0.999 52 K CB 1.363 33.859 32.500 -0.006 0.000 1.244 52 K HN 0.393 nan 8.250 nan 0.000 0.594 53 P HA 0.001 nan 4.420 nan 0.000 0.267 53 P C -0.845 176.460 177.300 0.009 0.000 1.209 53 P CA -0.149 62.953 63.100 0.005 0.000 0.763 53 P CB 0.811 32.517 31.700 0.010 0.000 0.816 54 V N 4.869 124.787 119.914 0.005 0.000 2.686 54 V HA 0.391 4.510 4.120 -0.002 0.000 0.306 54 V C -0.188 175.911 176.094 0.009 0.000 1.065 54 V CA -0.699 61.605 62.300 0.007 0.000 0.894 54 V CB 2.569 34.385 31.823 -0.012 0.000 1.004 54 V HN 0.155 nan 8.190 nan 0.000 0.424 55 V N 5.731 125.678 119.914 0.055 0.000 2.487 55 V HA 0.630 4.749 4.120 -0.002 0.000 0.298 55 V C -0.668 175.524 176.094 0.162 0.000 1.028 55 V CA -0.510 61.849 62.300 0.099 0.000 0.860 55 V CB 1.580 33.500 31.823 0.161 0.000 0.991 55 V HN 0.659 nan 8.190 nan 0.000 0.427 56 L N 4.478 125.702 121.223 0.002 0.000 2.341 56 L HA 0.853 5.192 4.340 -0.002 0.000 0.267 56 L C -0.504 176.359 176.870 -0.011 0.000 1.009 56 L CA -0.098 54.648 54.840 -0.157 0.000 0.819 56 L CB 1.826 43.538 42.059 -0.579 0.000 1.323 56 L HN 0.879 nan 8.230 nan 0.000 0.425 57 W N 0.828 122.025 121.300 -0.171 0.000 3.018 57 W HA 0.889 5.548 4.660 -0.002 0.000 0.352 57 W C -1.212 175.340 176.519 0.054 0.000 1.230 57 W CA -1.133 56.130 57.345 -0.136 0.000 1.162 57 W CB 1.505 30.673 29.460 -0.487 0.000 1.483 57 W HN 0.525 nan 8.180 nan 0.000 0.584 58 R N 1.521 122.124 120.500 0.172 0.000 2.522 58 R HA 0.255 4.594 4.340 -0.002 0.000 0.273 58 R C -1.831 174.394 176.300 -0.126 0.000 1.133 58 R CA -0.367 55.676 56.100 -0.096 0.000 0.969 58 R CB 1.422 31.584 30.300 -0.230 0.000 1.235 58 R HN 0.534 nan 8.270 nan 0.000 0.433 59 D N 4.232 124.524 120.400 -0.180 0.000 2.177 59 D HA 0.284 4.923 4.640 -0.002 0.000 0.247 59 D C -0.788 175.293 176.300 -0.364 0.000 1.063 59 D CA 0.261 54.187 54.000 -0.122 0.000 0.867 59 D CB 1.101 41.882 40.800 -0.032 0.000 1.168 59 D HN 0.268 nan 8.370 nan 0.000 0.445 60 F N 0.681 120.574 119.950 -0.095 0.000 2.482 60 F HA 0.214 4.741 4.527 -0.001 0.000 0.331 60 F C 0.900 176.662 175.800 -0.063 0.000 1.115 60 F CA -0.890 57.030 58.000 -0.134 0.000 0.955 60 F CB 1.660 40.432 39.000 -0.380 0.000 1.136 60 F HN 0.060 nan 8.300 nan 0.000 0.452 61 E N 1.861 122.149 120.200 0.147 0.000 2.180 61 E HA 0.282 4.631 4.350 -0.002 0.000 0.283 61 E C 0.366 177.051 176.600 0.142 0.000 1.061 61 E CA -0.192 56.277 56.400 0.114 0.000 0.861 61 E CB 1.081 30.824 29.700 0.071 0.000 1.056 61 E HN 0.586 nan 8.360 nan 0.000 0.407 62 V N -0.231 119.762 119.914 0.132 0.000 3.480 62 V HA 0.121 4.240 4.120 -0.002 0.000 0.263 62 V C 0.474 176.633 176.094 0.109 0.000 1.442 62 V CA -0.311 62.073 62.300 0.139 0.000 1.053 62 V CB 0.341 32.265 31.823 0.168 0.000 0.846 62 V HN 0.774 nan 8.190 nan 0.000 0.440 63 D N 1.918 122.376 120.400 0.097 0.000 3.284 63 D HA -0.178 4.461 4.640 -0.002 0.000 0.205 63 D C 1.405 177.747 176.300 0.071 0.000 1.175 63 D CA 1.786 55.833 54.000 0.079 0.000 0.970 63 D CB -0.966 39.872 40.800 0.063 0.000 0.803 63 D HN 1.278 nan 8.370 nan 0.000 0.386 64 G N 1.881 110.725 108.800 0.073 0.000 2.550 64 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.233 64 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.233 64 G C 0.446 175.379 174.900 0.055 0.000 1.170 64 G CA 1.086 46.220 45.100 0.057 0.000 0.693 64 G HN 1.310 nan 8.290 nan 0.000 0.512 65 S N 0.218 115.955 115.700 0.063 0.000 2.593 65 S HA 0.587 5.056 4.470 -0.002 0.000 0.269 65 S C 0.888 175.531 174.600 0.072 0.000 1.334 65 S CA 0.239 58.471 58.200 0.053 0.000 1.015 65 S CB 1.055 64.288 63.200 0.054 0.000 0.912 65 S HN 0.793 nan 8.310 nan 0.000 0.541 66 L N 2.533 123.773 121.223 0.027 0.000 3.141 66 L HA 0.323 4.662 4.340 -0.002 0.000 0.267 66 L C -0.164 176.639 176.870 -0.112 0.000 1.281 66 L CA -0.338 54.504 54.840 0.003 0.000 1.037 66 L CB 0.007 42.039 42.059 -0.044 0.000 1.407 66 L HN 0.792 nan 8.230 nan 0.000 0.566 67 S N -0.808 114.840 115.700 -0.087 0.000 2.540 67 S HA 0.818 5.287 4.470 -0.002 0.000 0.275 67 S C -0.597 173.912 174.600 -0.153 0.000 1.123 67 S CA -0.714 57.303 58.200 -0.305 0.000 0.907 67 S CB 2.127 65.205 63.200 -0.202 0.000 1.081 67 S HN 0.183 nan 8.310 nan 0.000 0.476 68 F N -0.651 119.190 119.950 -0.182 0.000 4.112 68 F HA 0.547 5.073 4.527 -0.001 0.000 0.305 68 F C -0.390 175.287 175.800 -0.205 0.000 1.347 68 F CA -1.037 56.830 58.000 -0.222 0.000 0.924 68 F CB -0.204 38.518 39.000 -0.464 0.000 1.862 68 F HN 0.525 nan 8.300 nan 0.000 0.462 69 D N 1.663 122.131 120.400 0.113 0.000 2.359 69 D HA 0.028 4.667 4.640 -0.002 0.000 0.273 69 D C -0.105 176.185 176.300 -0.016 0.000 1.362 69 D CA 1.341 55.411 54.000 0.117 0.000 1.010 69 D CB -0.167 40.833 40.800 0.332 0.000 1.090 69 D HN 0.711 nan 8.370 nan 0.000 0.521 70 D N 1.604 121.969 120.400 -0.059 0.000 3.059 70 D HA -0.229 4.410 4.640 -0.002 0.000 0.213 70 D C -0.199 176.012 176.300 -0.148 0.000 1.144 70 D CA 1.615 55.569 54.000 -0.076 0.000 0.975 70 D CB -0.935 39.850 40.800 -0.025 0.000 1.125 70 D HN 0.683 nan 8.370 nan 0.000 0.412 71 M N -1.530 117.891 119.600 -0.298 0.000 2.658 71 M HA 0.699 5.178 4.480 -0.002 0.000 0.295 71 M C -0.680 175.296 176.300 -0.541 0.000 1.248 71 M CA -1.089 53.986 55.300 -0.374 0.000 0.843 71 M CB 2.631 35.038 32.600 -0.321 0.000 1.749 71 M HN -0.008 nan 8.290 nan 0.000 0.464 72 R N 2.160 122.419 120.500 -0.402 0.000 2.510 72 R HA 0.630 4.969 4.340 -0.002 0.000 0.294 72 R C -2.244 173.883 176.300 -0.287 0.000 1.056 72 R CA -0.504 55.384 56.100 -0.353 0.000 0.918 72 R CB 1.503 31.670 30.300 -0.222 0.000 1.187 72 R HN 0.966 nan 8.270 nan 0.000 0.437 73 L N 4.596 125.636 121.223 -0.304 0.000 2.319 73 L HA 0.330 4.669 4.340 -0.002 0.000 0.280 73 L C 0.345 177.122 176.870 -0.155 0.000 1.099 73 L CA -0.384 54.307 54.840 -0.248 0.000 0.828 73 L CB 1.594 43.475 42.059 -0.297 0.000 1.150 73 L HN 0.883 nan 8.230 nan 0.000 0.442 74 T N 0.643 115.127 114.554 -0.118 0.000 3.056 74 T HA 0.102 4.451 4.350 -0.002 0.000 0.241 74 T C 1.111 175.780 174.700 -0.051 0.000 1.006 74 T CA 0.356 62.409 62.100 -0.078 0.000 1.115 74 T CB 0.356 69.183 68.868 -0.068 0.000 0.939 74 T HN 0.750 nan 8.240 nan 0.000 0.462 75 G N 0.843 109.619 108.800 -0.039 0.000 2.590 75 G HA2 0.111 4.070 3.960 -0.002 0.000 0.276 75 G HA3 0.111 4.070 3.960 -0.002 0.000 0.276 75 G C 0.516 175.411 174.900 -0.009 0.000 1.337 75 G CA -0.273 44.818 45.100 -0.014 0.000 1.030 75 G HN 0.297 nan 8.290 nan 0.000 0.534 76 E N -1.080 119.122 120.200 0.004 0.000 2.170 76 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 76 E C 2.472 179.086 176.600 0.023 0.000 0.981 76 E CA 0.052 56.454 56.400 0.004 0.000 0.830 76 E CB -0.024 29.677 29.700 0.002 0.000 0.775 76 E HN 0.294 nan 8.360 nan 0.000 0.470 77 L N 1.280 122.535 121.223 0.054 0.000 2.046 77 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 77 L C 2.284 179.245 176.870 0.152 0.000 1.077 77 L CA 1.900 56.816 54.840 0.127 0.000 0.747 77 L CB -0.541 41.595 42.059 0.127 0.000 0.896 77 L HN 0.004 nan 8.230 nan 0.000 0.432 78 A N -1.425 121.432 122.820 0.061 0.000 1.892 78 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 78 A C 2.290 179.891 177.584 0.028 0.000 1.188 78 A CA 2.684 54.731 52.037 0.018 0.000 0.631 78 A CB -1.351 17.615 19.000 -0.057 0.000 0.822 78 A HN 0.528 nan 8.150 nan 0.000 0.447 79 T N -0.478 114.080 114.554 0.006 0.000 2.737 79 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 79 T C 2.024 176.707 174.700 -0.028 0.000 1.038 79 T CA 1.754 63.847 62.100 -0.011 0.000 1.144 79 T CB -0.210 68.645 68.868 -0.021 0.000 0.866 79 T HN 0.520 nan 8.240 nan 0.000 0.434 80 K N 0.781 121.148 120.400 -0.056 0.000 2.044 80 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 80 K C 1.861 178.301 176.600 -0.266 0.000 1.049 80 K CA 1.826 57.994 56.287 -0.198 0.000 0.927 80 K CB -0.355 31.962 32.500 -0.306 0.000 0.713 80 K HN 0.562 nan 8.250 nan 0.000 0.443 81 H N -1.576 117.490 119.070 -0.007 0.000 2.476 81 H HA 0.276 4.831 4.556 -0.002 0.000 0.292 81 H C 1.391 176.724 175.328 0.009 0.000 1.019 81 H CA 1.162 57.216 56.048 0.010 0.000 1.330 81 H CB 0.371 30.158 29.762 0.042 0.000 1.451 81 H HN 0.016 nan 8.280 nan 0.000 0.535 82 L N 0.573 121.868 121.223 0.119 0.000 2.513 82 L HA 0.159 4.498 4.340 -0.002 0.000 0.222 82 L C 0.709 177.610 176.870 0.052 0.000 1.096 82 L CA -0.169 54.715 54.840 0.073 0.000 0.857 82 L CB 0.107 42.192 42.059 0.043 0.000 1.026 82 L HN 0.129 nan 8.230 nan 0.000 0.469 83 S N 0.180 115.900 115.700 0.032 0.000 2.585 83 S HA 0.401 4.870 4.470 -0.002 0.000 0.273 83 S C 1.074 175.694 174.600 0.033 0.000 1.339 83 S CA 0.157 58.373 58.200 0.026 0.000 1.028 83 S CB 1.149 64.353 63.200 0.006 0.000 0.906 83 S HN 0.432 nan 8.310 nan 0.000 0.528 84 G N 0.944 109.767 108.800 0.038 0.000 2.333 84 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.296 84 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.296 84 G C 0.012 174.949 174.900 0.061 0.000 1.059 84 G CA 0.140 45.265 45.100 0.042 0.000 1.050 84 G HN 1.882 nan 8.290 nan 0.000 0.508 85 S N -1.834 113.913 115.700 0.079 0.000 2.548 85 S HA 0.753 5.222 4.470 -0.002 0.000 0.286 85 S C 0.712 175.386 174.600 0.124 0.000 1.098 85 S CA -0.020 58.246 58.200 0.109 0.000 0.930 85 S CB 2.327 65.598 63.200 0.118 0.000 1.070 85 S HN 0.564 nan 8.310 nan 0.000 0.480 86 K N 1.883 122.368 120.400 0.142 0.000 2.137 86 K HA 0.328 4.647 4.320 -0.002 0.000 0.202 86 K C -0.113 176.575 176.600 0.147 0.000 1.052 86 K CA 0.951 57.313 56.287 0.126 0.000 0.961 86 K CB -0.124 32.441 32.500 0.107 0.000 0.741 86 K HN 0.787 nan 8.250 nan 0.000 0.452 87 I N 1.145 121.844 120.570 0.215 0.000 2.608 87 I HA 0.336 4.504 4.170 -0.002 0.000 0.295 87 I C -0.923 175.410 176.117 0.360 0.000 1.049 87 I CA -0.892 60.555 61.300 0.244 0.000 1.063 87 I CB 2.355 40.461 38.000 0.176 0.000 1.248 87 I HN -0.072 nan 8.210 nan 0.000 0.424 88 I N 4.220 124.949 120.570 0.265 0.000 2.389 88 I HA 0.311 4.480 4.170 -0.002 0.000 0.288 88 I C -0.390 175.913 176.117 0.310 0.000 0.999 88 I CA -0.323 61.138 61.300 0.270 0.000 1.129 88 I CB 2.019 40.090 38.000 0.117 0.000 1.288 88 I HN 0.512 nan 8.210 nan 0.000 0.444 89 T N 5.638 120.440 114.554 0.413 0.000 2.806 89 T HA 0.293 4.642 4.350 -0.002 0.000 0.290 89 T C -0.359 174.489 174.700 0.247 0.000 0.966 89 T CA -0.363 61.906 62.100 0.281 0.000 1.060 89 T CB 1.996 71.029 68.868 0.275 0.000 0.927 89 T HN 0.296 nan 8.240 nan 0.000 0.485 90 V N 4.919 124.940 119.914 0.179 0.000 2.394 90 V HA 0.654 4.773 4.120 -0.002 0.000 0.282 90 V C -1.341 174.788 176.094 0.059 0.000 1.031 90 V CA -0.710 61.662 62.300 0.119 0.000 0.881 90 V CB 0.187 32.147 31.823 0.229 0.000 0.982 90 V HN 0.743 nan 8.190 nan 0.000 0.451 91 F N 6.463 126.444 119.950 0.052 0.000 2.458 91 F HA 0.724 5.250 4.527 -0.002 0.000 0.330 91 F C -0.219 175.526 175.800 -0.092 0.000 1.082 91 F CA -0.798 57.219 58.000 0.028 0.000 0.995 91 F CB 1.915 40.892 39.000 -0.038 0.000 1.170 91 F HN 0.405 nan 8.300 nan 0.000 0.478 92 L N 2.726 123.900 121.223 -0.082 0.000 2.409 92 L HA 0.866 5.205 4.340 -0.002 0.000 0.272 92 L C -1.116 175.676 176.870 -0.131 0.000 0.980 92 L CA -0.738 53.987 54.840 -0.192 0.000 0.826 92 L CB 1.241 43.003 42.059 -0.494 0.000 1.268 92 L HN 0.660 nan 8.230 nan 0.000 0.407 93 A N 2.953 125.734 122.820 -0.065 0.000 2.355 93 A HA 0.873 5.192 4.320 -0.002 0.000 0.317 93 A C -0.637 176.925 177.584 -0.036 0.000 1.094 93 A CA -0.327 51.686 52.037 -0.041 0.000 0.764 93 A CB 1.664 20.644 19.000 -0.033 0.000 1.230 93 A HN 0.730 nan 8.150 nan 0.000 0.448 94 T N 1.125 115.663 114.554 -0.026 0.000 2.868 94 T HA 0.521 4.869 4.350 -0.002 0.000 0.306 94 T C -0.088 174.609 174.700 -0.005 0.000 1.224 94 T CA -0.481 61.611 62.100 -0.013 0.000 1.012 94 T CB 0.820 69.680 68.868 -0.014 0.000 1.221 94 T HN 0.474 nan 8.240 nan 0.000 0.499 95 L N 2.339 123.563 121.223 0.002 0.000 2.640 95 L HA 0.514 4.853 4.340 -0.002 0.000 0.230 95 L C 1.333 178.204 176.870 0.002 0.000 1.123 95 L CA 0.097 54.938 54.840 0.002 0.000 0.900 95 L CB -0.342 41.719 42.059 0.004 0.000 1.146 95 L HN 1.040 nan 8.230 nan 0.000 0.484 96 G N 1.782 110.585 108.800 0.005 0.000 2.712 96 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.683 96 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.683 96 G C 0.348 175.254 174.900 0.011 0.000 1.320 96 G CA 0.027 45.131 45.100 0.007 0.000 0.847 96 G HN 0.342 nan 8.290 nan 0.000 0.553 97 K N -0.215 120.193 120.400 0.013 0.000 2.305 97 K HA 0.178 4.497 4.320 -0.002 0.000 0.199 97 K C 1.980 178.589 176.600 0.015 0.000 1.047 97 K CA 1.271 57.568 56.287 0.016 0.000 0.976 97 K CB 0.038 32.548 32.500 0.017 0.000 0.765 97 K HN 0.403 nan 8.250 nan 0.000 0.474 98 K N 1.146 121.552 120.400 0.009 0.000 2.209 98 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 98 K C 1.960 178.567 176.600 0.011 0.000 1.048 98 K CA 1.146 57.438 56.287 0.007 0.000 0.940 98 K CB -0.151 32.350 32.500 0.002 0.000 0.729 98 K HN 0.020 nan 8.250 nan 0.000 0.451 99 V N 1.896 121.817 119.914 0.012 0.000 2.295 99 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 99 V C 1.550 177.659 176.094 0.025 0.000 1.049 99 V CA 1.948 64.257 62.300 0.016 0.000 1.024 99 V CB -0.406 31.425 31.823 0.012 0.000 0.648 99 V HN 0.252 nan 8.190 nan 0.000 0.447 100 D N -0.049 120.368 120.400 0.029 0.000 2.123 100 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 100 D C 2.242 178.567 176.300 0.042 0.000 0.992 100 D CA 1.391 55.417 54.000 0.043 0.000 0.833 100 D CB -0.186 40.640 40.800 0.044 0.000 0.954 100 D HN 0.571 nan 8.370 nan 0.000 0.455 101 E N -0.026 120.190 120.200 0.026 0.000 2.106 101 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 101 E C 1.879 178.479 176.600 0.001 0.000 0.984 101 E CA 0.728 57.137 56.400 0.015 0.000 0.806 101 E CB 0.101 29.804 29.700 0.005 0.000 0.750 101 E HN 0.024 nan 8.360 nan 0.000 0.458 102 K N 1.105 121.512 120.400 0.011 0.000 2.062 102 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 102 K C 1.822 178.458 176.600 0.059 0.000 1.051 102 K CA 0.752 57.053 56.287 0.023 0.000 0.941 102 K CB -0.117 32.426 32.500 0.072 0.000 0.719 102 K HN 0.034 nan 8.250 nan 0.000 0.440 103 I N 0.534 121.122 120.570 0.030 0.000 2.127 103 I HA -0.291 3.878 4.170 -0.002 0.000 0.241 103 I C 2.228 178.289 176.117 -0.093 0.000 1.075 103 I CA 1.524 62.785 61.300 -0.065 0.000 1.334 103 I CB -0.266 37.708 38.000 -0.044 0.000 1.040 103 I HN 0.245 nan 8.210 nan 0.000 0.405 104 E N 1.153 121.387 120.200 0.057 0.000 2.077 104 E HA -0.289 4.060 4.350 -0.002 0.000 0.193 104 E C 1.991 178.634 176.600 0.070 0.000 0.989 104 E CA 1.612 58.103 56.400 0.152 0.000 0.800 104 E CB -0.204 29.573 29.700 0.127 0.000 0.746 104 E HN 0.448 nan 8.360 nan 0.000 0.452 105 E N -1.162 119.015 120.200 -0.039 0.000 2.097 105 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 105 E C 1.712 178.186 176.600 -0.211 0.000 1.000 105 E CA 1.406 57.711 56.400 -0.157 0.000 0.804 105 E CB -0.265 29.265 29.700 -0.284 0.000 0.740 105 E HN 0.492 nan 8.360 nan 0.000 0.454 106 Y N -1.019 119.245 120.300 -0.061 0.000 2.365 106 Y HA -0.022 4.527 4.550 -0.002 0.000 0.293 106 Y C 1.965 177.853 175.900 -0.019 0.000 1.119 106 Y CA 0.751 58.804 58.100 -0.077 0.000 1.203 106 Y CB -0.078 38.293 38.460 -0.147 0.000 1.026 106 Y HN 0.061 nan 8.280 nan 0.000 0.549 107 F N -0.079 119.956 119.950 0.142 0.000 2.134 107 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 107 F C 2.357 178.187 175.800 0.050 0.000 1.097 107 F CA 0.938 58.988 58.000 0.084 0.000 1.264 107 F CB -0.185 38.853 39.000 0.063 0.000 1.001 107 F HN -0.094 nan 8.300 nan 0.000 0.479 108 R N 0.436 121.061 120.500 0.210 0.000 2.115 108 R HA -0.116 4.223 4.340 -0.002 0.000 0.230 108 R C 1.664 178.008 176.300 0.074 0.000 1.111 108 R CA 1.021 57.185 56.100 0.106 0.000 0.976 108 R CB -0.237 30.094 30.300 0.051 0.000 0.870 108 R HN 0.263 nan 8.270 nan 0.000 0.445 109 K N -0.433 120.008 120.400 0.068 0.000 2.487 109 K HA 0.066 4.385 4.320 -0.002 0.000 0.192 109 K C 0.740 177.400 176.600 0.100 0.000 1.027 109 K CA 0.558 56.883 56.287 0.064 0.000 1.054 109 K CB 0.652 33.183 32.500 0.051 0.000 0.824 109 K HN 0.350 nan 8.250 nan 0.000 0.510 110 G N 2.501 111.379 108.800 0.130 0.000 2.160 110 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.251 110 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.251 110 G C -0.345 174.631 174.900 0.127 0.000 1.008 110 G CA 0.041 45.216 45.100 0.126 0.000 0.724 110 G HN 0.444 nan 8.290 nan 0.000 0.514 111 E N 0.628 120.923 120.200 0.158 0.000 2.127 111 E HA 0.239 4.588 4.350 -0.002 0.000 0.262 111 E C 0.106 176.749 176.600 0.071 0.000 1.144 111 E CA -0.468 55.999 56.400 0.111 0.000 1.144 111 E CB 0.427 30.218 29.700 0.153 0.000 1.297 111 E HN 0.273 nan 8.360 nan 0.000 0.469 112 D N 1.203 121.666 120.400 0.105 0.000 2.224 112 D HA -0.111 4.527 4.640 -0.002 0.000 0.205 112 D C 1.740 178.058 176.300 0.031 0.000 0.965 112 D CA 0.411 54.515 54.000 0.174 0.000 0.852 112 D CB 0.316 41.251 40.800 0.225 0.000 0.947 112 D HN 0.317 nan 8.370 nan 0.000 0.494 113 L N 0.395 121.557 121.223 -0.102 0.000 2.023 113 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 113 L C 2.321 178.951 176.870 -0.401 0.000 1.073 113 L CA 0.776 55.436 54.840 -0.300 0.000 0.745 113 L CB -0.258 41.574 42.059 -0.378 0.000 0.900 113 L HN 0.080 nan 8.230 nan 0.000 0.435 114 L N -0.103 120.933 121.223 -0.311 0.000 2.013 114 L HA -0.276 4.063 4.340 -0.002 0.000 0.212 114 L C 2.675 179.402 176.870 -0.238 0.000 1.073 114 L CA 1.794 56.466 54.840 -0.279 0.000 0.753 114 L CB -0.470 41.359 42.059 -0.384 0.000 0.890 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -0.886 121.785 122.820 -0.248 0.000 2.019 115 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 115 A C 2.033 179.516 177.584 -0.168 0.000 1.164 115 A CA 1.561 53.397 52.037 -0.334 0.000 0.644 115 A CB -0.745 17.759 19.000 -0.828 0.000 0.805 115 A HN 0.562 nan 8.150 nan 0.000 0.449 116 F N -0.370 119.466 119.950 -0.190 0.000 2.128 116 F HA -0.062 4.464 4.527 -0.002 0.000 0.295 116 F C 1.967 177.799 175.800 0.053 0.000 1.100 116 F CA 1.379 59.339 58.000 -0.068 0.000 1.260 116 F CB -0.410 38.513 39.000 -0.127 0.000 1.009 116 F HN 0.245 nan 8.300 nan 0.000 0.476 117 F N 0.680 120.582 119.950 -0.080 0.000 2.091 117 F HA -0.290 4.236 4.527 -0.002 0.000 0.299 117 F C 2.418 178.104 175.800 -0.190 0.000 1.103 117 F CA 1.321 59.216 58.000 -0.174 0.000 1.228 117 F CB -0.606 38.401 39.000 0.012 0.000 0.984 117 F HN -0.003 nan 8.300 nan 0.000 0.477 118 I N 0.028 120.627 120.570 0.048 0.000 2.179 118 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 118 I C 2.395 178.488 176.117 -0.040 0.000 1.088 118 I CA 1.598 62.896 61.300 -0.003 0.000 1.357 118 I CB -0.590 37.389 38.000 -0.035 0.000 1.051 118 I HN 0.229 nan 8.210 nan 0.000 0.409 119 D N 1.030 121.382 120.400 -0.079 0.000 2.178 119 D HA -0.155 4.484 4.640 -0.002 0.000 0.201 119 D C 2.026 178.271 176.300 -0.093 0.000 0.980 119 D CA 1.660 55.622 54.000 -0.063 0.000 0.842 119 D CB 0.096 40.879 40.800 -0.029 0.000 0.948 119 D HN 0.387 nan 8.370 nan 0.000 0.472 120 G N 0.683 109.369 108.800 -0.190 0.000 2.441 120 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.212 120 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.212 120 G C 1.965 176.813 174.900 -0.088 0.000 1.164 120 G CA 0.050 45.031 45.100 -0.198 0.000 0.811 120 G HN 0.300 nan 8.290 nan 0.000 0.535 121 I N 1.456 121.995 120.570 -0.052 0.000 2.361 121 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 121 I C 3.144 179.281 176.117 0.033 0.000 1.133 121 I CA 0.900 62.210 61.300 0.017 0.000 1.413 121 I CB -0.076 37.977 38.000 0.088 0.000 1.073 121 I HN 0.248 nan 8.210 nan 0.000 0.424 122 A N -0.128 122.699 122.820 0.012 0.000 1.898 122 A HA -0.123 4.195 4.320 -0.002 0.000 0.214 122 A C 2.481 180.081 177.584 0.026 0.000 1.183 122 A CA 1.542 53.589 52.037 0.018 0.000 0.622 122 A CB -0.561 18.444 19.000 0.008 0.000 0.824 122 A HN 0.302 nan 8.150 nan 0.000 0.444 123 S N -0.155 115.556 115.700 0.018 0.000 2.370 123 S HA -0.142 4.327 4.470 -0.002 0.000 0.226 123 S C 1.895 176.529 174.600 0.056 0.000 1.033 123 S CA 1.488 59.706 58.200 0.031 0.000 1.011 123 S CB -0.232 62.980 63.200 0.019 0.000 0.852 123 S HN 0.574 nan 8.310 nan 0.000 0.457 124 E N 0.553 120.796 120.200 0.072 0.000 2.158 124 E HA 0.042 4.391 4.350 -0.002 0.000 0.191 124 E C 1.914 178.627 176.600 0.188 0.000 0.982 124 E CA 0.328 56.816 56.400 0.147 0.000 0.823 124 E CB -0.324 29.441 29.700 0.108 0.000 0.766 124 E HN 0.499 nan 8.360 nan 0.000 0.468 125 M N 0.412 120.080 119.600 0.113 0.000 2.117 125 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 125 M C 2.261 178.617 176.300 0.093 0.000 1.065 125 M CA 1.115 56.479 55.300 0.106 0.000 1.114 125 M CB 0.026 32.665 32.600 0.065 0.000 1.361 125 M HN -0.009 nan 8.290 nan 0.000 0.408 126 V N 0.187 120.136 119.914 0.058 0.000 2.667 126 V HA -0.209 3.910 4.120 -0.002 0.000 0.252 126 V C 1.948 178.041 176.094 -0.001 0.000 1.065 126 V CA 2.267 64.582 62.300 0.025 0.000 1.083 126 V CB -0.337 31.492 31.823 0.011 0.000 0.692 126 V HN 0.592 nan 8.190 nan 0.000 0.468 127 E N -0.201 120.005 120.200 0.009 0.000 2.047 127 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 127 E C 1.846 178.333 176.600 -0.188 0.000 0.987 127 E CA 2.046 58.389 56.400 -0.094 0.000 0.799 127 E CB -0.533 29.116 29.700 -0.085 0.000 0.752 127 E HN 0.738 nan 8.360 nan 0.000 0.449 128 Y N -0.165 120.108 120.300 -0.045 0.000 2.516 128 Y HA 0.175 4.724 4.550 -0.002 0.000 0.291 128 Y C 2.077 177.947 175.900 -0.049 0.000 1.131 128 Y CA 0.694 58.765 58.100 -0.049 0.000 1.281 128 Y CB -0.252 38.191 38.460 -0.028 0.000 1.013 128 Y HN 0.194 nan 8.280 nan 0.000 0.554 129 A N -0.116 122.743 122.820 0.064 0.000 1.873 129 A HA -0.176 4.142 4.320 -0.002 0.000 0.215 129 A C 2.120 179.679 177.584 -0.042 0.000 1.186 129 A CA 1.573 53.623 52.037 0.021 0.000 0.616 129 A CB -0.989 18.023 19.000 0.021 0.000 0.823 129 A HN 0.399 nan 8.150 nan 0.000 0.442 130 L N 0.017 121.182 121.223 -0.098 0.000 2.046 130 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 130 L C 2.432 179.138 176.870 -0.273 0.000 1.077 130 L CA 1.995 56.722 54.840 -0.188 0.000 0.747 130 L CB -0.628 41.292 42.059 -0.233 0.000 0.896 130 L HN 0.351 nan 8.230 nan 0.000 0.432 131 R N -0.483 119.852 120.500 -0.276 0.000 2.081 131 R HA -0.195 4.144 4.340 -0.002 0.000 0.235 131 R C 2.378 178.575 176.300 -0.171 0.000 1.131 131 R CA 1.630 57.559 56.100 -0.285 0.000 0.960 131 R CB -0.372 29.710 30.300 -0.363 0.000 0.856 131 R HN 0.360 nan 8.270 nan 0.000 0.436 132 K N 0.296 120.644 120.400 -0.088 0.000 2.074 132 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 132 K C 1.915 178.472 176.600 -0.073 0.000 1.048 132 K CA 1.597 57.859 56.287 -0.041 0.000 0.926 132 K CB 0.049 32.550 32.500 0.001 0.000 0.713 132 K HN 0.020 nan 8.250 nan 0.000 0.444 133 V N 0.448 120.299 119.914 -0.106 0.000 2.535 133 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 133 V C 1.793 177.792 176.094 -0.160 0.000 1.045 133 V CA 1.846 64.065 62.300 -0.135 0.000 1.058 133 V CB -0.347 31.405 31.823 -0.118 0.000 0.689 133 V HN 0.423 nan 8.190 nan 0.000 0.461 134 D N 0.864 121.125 120.400 -0.232 0.000 2.116 134 D HA -0.223 4.416 4.640 -0.002 0.000 0.193 134 D C 2.103 178.348 176.300 -0.091 0.000 0.998 134 D CA 1.795 55.648 54.000 -0.246 0.000 0.836 134 D CB -0.086 40.441 40.800 -0.455 0.000 0.951 134 D HN 0.374 nan 8.370 nan 0.000 0.449 135 A N 0.390 123.148 122.820 -0.103 0.000 1.902 135 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 135 A C 2.159 179.733 177.584 -0.016 0.000 1.181 135 A CA 1.458 53.465 52.037 -0.049 0.000 0.623 135 A CB -0.607 18.362 19.000 -0.052 0.000 0.818 135 A HN 0.208 nan 8.150 nan 0.000 0.443 136 E N 0.234 120.410 120.200 -0.040 0.000 2.085 136 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 136 E C 2.057 178.638 176.600 -0.031 0.000 0.994 136 E CA 1.112 57.490 56.400 -0.036 0.000 0.801 136 E CB -0.496 29.169 29.700 -0.057 0.000 0.743 136 E HN 0.684 nan 8.360 nan 0.000 0.453 137 L N 0.171 121.370 121.223 -0.040 0.000 2.083 137 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 137 L C 2.681 179.608 176.870 0.095 0.000 1.083 137 L CA 1.025 55.850 54.840 -0.025 0.000 0.752 137 L CB -0.344 41.727 42.059 0.020 0.000 0.899 137 L HN 0.065 nan 8.230 nan 0.000 0.433 138 R N -0.240 120.394 120.500 0.223 0.000 2.073 138 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 138 R C 2.373 178.749 176.300 0.127 0.000 1.134 138 R CA 1.450 57.711 56.100 0.269 0.000 0.952 138 R CB -0.259 30.141 30.300 0.167 0.000 0.850 138 R HN 0.318 nan 8.270 nan 0.000 0.433 139 M N 0.367 120.005 119.600 0.062 0.000 2.159 139 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 139 M C 2.051 178.361 176.300 0.017 0.000 1.063 139 M CA 1.669 56.990 55.300 0.035 0.000 1.110 139 M CB -0.271 32.340 32.600 0.019 0.000 1.374 139 M HN 0.059 nan 8.290 nan 0.000 0.411 140 K N 0.381 120.779 120.400 -0.004 0.000 2.057 140 K HA -0.080 4.238 4.320 -0.002 0.000 0.207 140 K C 0.757 177.331 176.600 -0.044 0.000 1.049 140 K CA 1.003 57.274 56.287 -0.028 0.000 0.931 140 K CB -0.086 32.383 32.500 -0.052 0.000 0.714 140 K HN 0.329 nan 8.250 nan 0.000 0.440 141 R N 1.380 121.840 120.500 -0.066 0.000 4.071 141 R HA 0.128 4.467 4.340 -0.002 0.000 0.220 141 R C 0.771 177.073 176.300 0.003 0.000 1.614 141 R CA -0.306 55.732 56.100 -0.103 0.000 1.505 141 R CB 0.450 30.552 30.300 -0.330 0.000 1.384 141 R HN 0.104 nan 8.270 nan 0.000 0.758 142 S N 1.297 117.003 115.700 0.010 0.000 2.399 142 S HA -0.164 4.305 4.470 -0.002 0.000 0.231 142 S C 1.612 176.237 174.600 0.042 0.000 1.022 142 S CA 1.174 59.395 58.200 0.034 0.000 0.983 142 S CB -0.146 63.067 63.200 0.021 0.000 0.803 142 S HN 0.649 nan 8.310 nan 0.000 0.480 143 N N 1.692 120.406 118.700 0.024 0.000 2.575 143 N HA 0.009 4.748 4.740 -0.002 0.000 0.192 143 N C 0.094 175.640 175.510 0.060 0.000 1.200 143 N CA 0.361 53.429 53.050 0.031 0.000 0.897 143 N CB -0.216 38.276 38.487 0.009 0.000 0.990 143 N HN 0.386 nan 8.380 nan 0.000 0.449 144 L N -0.479 120.803 121.223 0.100 0.000 2.376 144 L HA 0.421 4.760 4.340 -0.002 0.000 0.258 144 L C -0.605 176.416 176.870 0.252 0.000 1.013 144 L CA -0.782 54.170 54.840 0.187 0.000 0.822 144 L CB 2.688 44.882 42.059 0.226 0.000 1.388 144 L HN -0.086 nan 8.230 nan 0.000 0.413 145 E N 0.209 120.565 120.200 0.260 0.000 2.165 145 E HA 0.425 4.774 4.350 -0.002 0.000 0.266 145 E C -0.435 176.252 176.600 0.144 0.000 0.889 145 E CA -0.481 56.031 56.400 0.186 0.000 0.756 145 E CB 2.023 31.788 29.700 0.109 0.000 1.131 145 E HN 0.735 nan 8.360 nan 0.000 0.411 146 G N 2.083 110.879 108.800 -0.006 0.000 2.353 146 G HA2 0.216 4.175 3.960 -0.002 0.000 0.284 146 G HA3 0.216 4.175 3.960 -0.002 0.000 0.284 146 G C 0.340 175.061 174.900 -0.300 0.000 1.172 146 G CA -0.399 44.388 45.100 -0.522 0.000 0.854 146 G HN 0.492 nan 8.290 nan 0.000 0.485 147 S N 2.162 117.673 115.700 -0.314 0.000 2.617 147 S HA 0.367 4.836 4.470 -0.002 0.000 0.255 147 S C 0.273 174.855 174.600 -0.029 0.000 1.318 147 S CA -0.447 57.713 58.200 -0.066 0.000 0.978 147 S CB 0.359 63.552 63.200 -0.011 0.000 0.961 147 S HN 0.334 nan 8.310 nan 0.000 0.582 148 F N 1.229 121.147 119.950 -0.052 0.000 2.496 148 F HA 0.315 4.841 4.527 -0.002 0.000 0.344 148 F C 1.319 177.007 175.800 -0.187 0.000 1.155 148 F CA -0.096 57.828 58.000 -0.127 0.000 1.302 148 F CB 0.538 39.434 39.000 -0.173 0.000 1.159 148 F HN 0.616 nan 8.300 nan 0.000 0.595 149 R N 5.605 125.925 120.500 -0.299 0.000 2.254 149 R HA 0.512 4.851 4.340 -0.002 0.000 0.318 149 R C -1.018 175.226 176.300 -0.093 0.000 1.031 149 R CA -0.435 55.535 56.100 -0.218 0.000 0.905 149 R CB 0.298 30.380 30.300 -0.363 0.000 1.050 149 R HN 0.717 nan 8.270 nan 0.000 0.456 150 I N 0.459 121.027 120.570 -0.003 0.000 2.545 150 I HA 0.489 4.657 4.170 -0.002 0.000 0.292 150 I C -1.025 175.110 176.117 0.031 0.000 1.040 150 I CA -0.726 60.590 61.300 0.025 0.000 1.068 150 I CB 2.565 40.596 38.000 0.052 0.000 1.251 150 I HN 0.410 nan 8.210 nan 0.000 0.424 151 S N 5.212 120.795 115.700 -0.194 0.000 2.549 151 S HA 0.569 5.038 4.470 -0.002 0.000 0.297 151 S C -2.561 171.938 174.600 -0.169 0.000 1.115 151 S CA -1.220 56.803 58.200 -0.297 0.000 1.059 151 S CB 1.415 64.181 63.200 -0.724 0.000 1.046 151 S HN 0.543 nan 8.310 nan 0.000 0.506 152 P HA 0.162 nan 4.420 nan 0.000 0.264 152 P C 0.924 178.246 177.300 0.036 0.000 1.183 152 P CA 1.159 64.294 63.100 0.058 0.000 0.763 152 P CB 0.130 31.874 31.700 0.073 0.000 0.807 153 G N 1.342 110.219 108.800 0.128 0.000 2.195 153 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.246 153 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.246 153 G C -0.411 174.728 174.900 0.399 0.000 0.984 153 G CA -0.454 44.778 45.100 0.220 0.000 0.633 153 G HN 0.391 nan 8.290 nan 0.000 0.525 154 Y N 1.320 121.652 120.300 0.053 0.000 2.326 154 Y HA 0.528 5.077 4.550 -0.002 0.000 0.337 154 Y C 1.435 177.359 175.900 0.039 0.000 1.023 154 Y CA -0.344 57.782 58.100 0.043 0.000 1.143 154 Y CB 0.890 39.376 38.460 0.043 0.000 1.183 154 Y HN 1.039 nan 8.280 nan 0.000 0.485 155 G N 3.619 112.506 108.800 0.146 0.000 2.611 155 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.301 155 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.301 155 G C 0.551 175.501 174.900 0.083 0.000 1.233 155 G CA 0.580 45.734 45.100 0.091 0.000 0.993 155 G HN 0.612 nan 8.290 nan 0.000 0.553 156 D N 0.495 120.935 120.400 0.067 0.000 2.340 156 D HA 0.162 4.801 4.640 -0.002 0.000 0.220 156 D C 0.865 177.188 176.300 0.038 0.000 1.039 156 D CA -0.025 54.001 54.000 0.044 0.000 0.866 156 D CB 0.327 41.143 40.800 0.027 0.000 0.913 156 D HN 0.181 nan 8.370 nan 0.000 0.523 157 L N 2.735 123.993 121.223 0.059 0.000 2.315 157 L HA 0.255 4.593 4.340 -0.002 0.000 0.283 157 L C -2.357 174.539 176.870 0.043 0.000 1.089 157 L CA -1.979 52.887 54.840 0.042 0.000 0.833 157 L CB 0.545 42.646 42.059 0.069 0.000 1.170 157 L HN -0.307 nan 8.230 nan 0.000 0.442 158 P HA -0.061 nan 4.420 nan 0.000 0.262 158 P C 0.663 177.948 177.300 -0.024 0.000 1.182 158 P CA -0.033 63.056 63.100 -0.018 0.000 0.761 158 P CB 0.563 32.222 31.700 -0.068 0.000 0.795 159 L N 3.943 125.163 121.223 -0.004 0.000 2.265 159 L HA -0.180 4.159 4.340 -0.002 0.000 0.215 159 L C 2.090 178.835 176.870 -0.209 0.000 1.117 159 L CA 1.866 56.710 54.840 0.006 0.000 0.782 159 L CB -1.056 41.080 42.059 0.128 0.000 0.914 159 L HN 0.367 nan 8.230 nan 0.000 0.441 160 S N -1.564 113.825 115.700 -0.519 0.000 2.465 160 S HA -0.195 4.274 4.470 -0.002 0.000 0.241 160 S C 1.912 176.171 174.600 -0.569 0.000 1.000 160 S CA 1.111 58.567 58.200 -1.239 0.000 0.964 160 S CB -0.800 61.845 63.200 -0.926 0.000 0.763 160 S HN 0.505 nan 8.310 nan 0.000 0.512 161 L N 1.332 122.415 121.223 -0.233 0.000 2.201 161 L HA -0.070 4.269 4.340 -0.002 0.000 0.212 161 L C 2.406 179.281 176.870 0.008 0.000 1.105 161 L CA 0.741 55.554 54.840 -0.045 0.000 0.775 161 L CB -0.799 41.323 42.059 0.106 0.000 0.913 161 L HN 0.267 nan 8.230 nan 0.000 0.440 162 N N 0.474 119.170 118.700 -0.007 0.000 2.091 162 N HA -0.249 4.490 4.740 -0.002 0.000 0.193 162 N C 1.793 177.349 175.510 0.076 0.000 1.021 162 N CA 1.289 54.370 53.050 0.053 0.000 0.862 162 N CB -0.213 38.327 38.487 0.089 0.000 1.018 162 N HN 0.297 nan 8.380 nan 0.000 0.429 163 K N 1.050 121.488 120.400 0.063 0.000 2.147 163 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 163 K C 1.506 178.150 176.600 0.073 0.000 1.049 163 K CA 0.923 57.274 56.287 0.107 0.000 0.936 163 K CB 0.183 32.782 32.500 0.165 0.000 0.722 163 K HN 0.094 nan 8.250 nan 0.000 0.446 164 K N 0.573 121.000 120.400 0.045 0.000 2.031 164 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 164 K C 2.230 178.879 176.600 0.082 0.000 1.049 164 K CA 0.989 57.307 56.287 0.050 0.000 0.939 164 K CB -0.273 32.247 32.500 0.033 0.000 0.717 164 K HN 0.190 nan 8.250 nan 0.000 0.438 165 I N 1.448 122.086 120.570 0.113 0.000 2.226 165 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 165 I C 2.539 178.774 176.117 0.196 0.000 1.100 165 I CA 1.117 62.511 61.300 0.157 0.000 1.374 165 I CB -0.466 37.625 38.000 0.151 0.000 1.057 165 I HN 0.065 nan 8.210 nan 0.000 0.413 166 A N 0.429 123.346 122.820 0.162 0.000 1.917 166 A HA -0.307 4.012 4.320 -0.002 0.000 0.219 166 A C 2.224 179.885 177.584 0.128 0.000 1.182 166 A CA 2.292 54.426 52.037 0.163 0.000 0.633 166 A CB -0.617 18.455 19.000 0.120 0.000 0.819 166 A HN 0.405 nan 8.150 nan 0.000 0.448 167 E N 0.012 120.259 120.200 0.078 0.000 2.110 167 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 167 E C 1.741 178.332 176.600 -0.015 0.000 0.988 167 E CA 1.092 57.514 56.400 0.037 0.000 0.804 167 E CB -0.347 29.370 29.700 0.029 0.000 0.745 167 E HN 0.659 nan 8.360 nan 0.000 0.458 168 I N -0.610 119.914 120.570 -0.076 0.000 2.264 168 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 168 I C 1.120 176.991 176.117 -0.410 0.000 1.111 168 I CA 1.208 62.331 61.300 -0.295 0.000 1.382 168 I CB -0.144 37.559 38.000 -0.495 0.000 1.060 168 I HN 0.114 nan 8.210 nan 0.000 0.418 169 F N -0.176 119.792 119.950 0.030 0.000 2.653 169 F HA 0.159 4.685 4.527 -0.002 0.000 0.304 169 F C 1.994 177.799 175.800 0.008 0.000 1.092 169 F CA -0.202 57.804 58.000 0.009 0.000 1.279 169 F CB -0.023 38.982 39.000 0.008 0.000 1.044 169 F HN -0.207 nan 8.300 nan 0.000 0.564 170 K N 0.658 121.139 120.400 0.135 0.000 2.127 170 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 170 K C 1.625 178.268 176.600 0.072 0.000 1.047 170 K CA 1.555 57.896 56.287 0.091 0.000 0.927 170 K CB 0.087 32.619 32.500 0.052 0.000 0.716 170 K HN 0.122 nan 8.250 nan 0.000 0.450 171 E N -0.096 120.140 120.200 0.060 0.000 2.385 171 E HA -0.067 4.282 4.350 -0.002 0.000 0.194 171 E C 1.292 177.926 176.600 0.056 0.000 1.013 171 E CA 0.579 57.006 56.400 0.046 0.000 0.866 171 E CB 0.388 30.108 29.700 0.032 0.000 0.832 171 E HN 0.334 nan 8.360 nan 0.000 0.500 172 E N 0.165 120.416 120.200 0.086 0.000 2.400 172 E HA 0.105 4.453 4.350 -0.002 0.000 0.195 172 E C 0.498 177.128 176.600 0.050 0.000 1.012 172 E CA -0.025 56.418 56.400 0.071 0.000 0.875 172 E CB 1.317 31.085 29.700 0.113 0.000 0.859 172 E HN -0.081 nan 8.360 nan 0.000 0.498 173 V N 0.970 120.922 119.914 0.063 0.000 3.098 173 V HA 0.108 4.227 4.120 -0.002 0.000 0.294 173 V C -1.794 174.327 176.094 0.044 0.000 1.351 173 V CA -0.874 61.448 62.300 0.037 0.000 0.999 173 V CB 2.467 34.297 31.823 0.012 0.000 1.104 173 V HN -0.178 nan 8.190 nan 0.000 0.438 174 D N 3.015 123.433 120.400 0.029 0.000 2.383 174 D HA 0.509 5.148 4.640 -0.002 0.000 0.245 174 D C -0.700 175.621 176.300 0.036 0.000 1.263 174 D CA 0.771 54.789 54.000 0.031 0.000 0.936 174 D CB 0.664 41.477 40.800 0.022 0.000 1.053 174 D HN 0.337 nan 8.370 nan 0.000 0.507 175 V N 3.812 123.755 119.914 0.049 0.000 2.891 175 V HA 0.439 4.558 4.120 -0.002 0.000 0.304 175 V C -0.468 175.663 176.094 0.063 0.000 1.171 175 V CA -0.949 61.384 62.300 0.055 0.000 0.943 175 V CB 2.180 34.042 31.823 0.066 0.000 1.037 175 V HN 0.472 nan 8.190 nan 0.000 0.427 176 N N 2.005 120.740 118.700 0.059 0.000 2.902 176 N HA 0.598 5.337 4.740 -0.002 0.000 0.268 176 N C -0.999 174.552 175.510 0.068 0.000 1.450 176 N CA -0.530 52.557 53.050 0.062 0.000 0.819 176 N CB 2.535 41.051 38.487 0.049 0.000 1.540 176 N HN 0.308 nan 8.380 nan 0.000 0.545 177 V N 0.851 120.809 119.914 0.074 0.000 2.804 177 V HA 0.226 4.345 4.120 -0.002 0.000 0.360 177 V C 1.641 177.769 176.094 0.057 0.000 1.282 177 V CA -0.233 62.117 62.300 0.083 0.000 1.274 177 V CB -0.642 31.259 31.823 0.130 0.000 1.415 177 V HN 0.635 nan 8.190 nan 0.000 0.610 178 I N 0.677 121.272 120.570 0.041 0.000 2.561 178 I HA -0.251 3.918 4.170 -0.002 0.000 0.263 178 I C 0.950 177.071 176.117 0.007 0.000 1.171 178 I CA 1.445 62.759 61.300 0.024 0.000 1.430 178 I CB 0.041 38.054 38.000 0.022 0.000 1.105 178 I HN 0.501 nan 8.210 nan 0.000 0.453 179 E N 0.576 120.778 120.200 0.004 0.000 2.227 179 E HA 0.074 4.423 4.350 -0.002 0.000 0.282 179 E C 0.246 176.790 176.600 -0.093 0.000 1.015 179 E CA -0.281 56.101 56.400 -0.030 0.000 0.823 179 E CB 0.607 30.297 29.700 -0.016 0.000 1.081 179 E HN 0.012 nan 8.360 nan 0.000 0.396 180 D N 0.842 121.156 120.400 -0.143 0.000 2.371 180 D HA -0.079 4.560 4.640 -0.002 0.000 0.234 180 D C 0.731 176.751 176.300 -0.466 0.000 1.049 180 D CA 0.472 54.302 54.000 -0.283 0.000 0.907 180 D CB -0.075 40.613 40.800 -0.186 0.000 0.891 180 D HN 0.321 nan 8.370 nan 0.000 0.531 181 S N -0.758 114.758 115.700 -0.306 0.000 2.614 181 S HA 0.013 4.482 4.470 -0.002 0.000 0.230 181 S C 0.379 174.907 174.600 -0.120 0.000 0.952 181 S CA -0.644 57.410 58.200 -0.244 0.000 0.949 181 S CB -0.750 62.406 63.200 -0.072 0.000 0.786 181 S HN 0.312 nan 8.310 nan 0.000 0.478 182 Y N -1.016 119.304 120.300 0.034 0.000 3.929 182 Y HA -0.205 4.344 4.550 -0.002 0.000 0.225 182 Y C 0.003 175.928 175.900 0.042 0.000 1.200 182 Y CA -0.019 58.105 58.100 0.039 0.000 1.791 182 Y CB -2.487 35.999 38.460 0.044 0.000 1.561 182 Y HN 0.295 nan 8.280 nan 0.000 0.657 183 V N 2.130 122.118 119.914 0.124 0.000 2.465 183 V HA 0.281 4.400 4.120 -0.002 0.000 0.279 183 V C 0.562 176.707 176.094 0.086 0.000 1.045 183 V CA -0.774 61.585 62.300 0.098 0.000 0.938 183 V CB 1.491 33.352 31.823 0.064 0.000 0.986 183 V HN 0.182 nan 8.190 nan 0.000 0.467 184 L N 5.350 126.622 121.223 0.081 0.000 2.371 184 L HA 0.544 4.883 4.340 -0.002 0.000 0.272 184 L C -0.438 176.466 176.870 0.056 0.000 1.124 184 L CA -0.244 54.639 54.840 0.070 0.000 0.816 184 L CB 1.409 43.506 42.059 0.063 0.000 1.129 184 L HN 0.382 nan 8.230 nan 0.000 0.448 185 V N 2.546 122.491 119.914 0.052 0.000 2.656 185 V HA 0.420 4.539 4.120 -0.002 0.000 0.307 185 V C -2.299 173.819 176.094 0.040 0.000 1.051 185 V CA -2.037 60.290 62.300 0.044 0.000 0.893 185 V CB 1.726 33.573 31.823 0.040 0.000 0.999 185 V HN 0.571 nan 8.190 nan 0.000 0.426 186 P HA 0.249 nan 4.420 nan 0.000 0.269 186 P C 0.680 178.002 177.300 0.037 0.000 1.217 186 P CA -0.134 62.986 63.100 0.034 0.000 0.783 186 P CB 0.763 32.479 31.700 0.027 0.000 0.898 187 R N 0.860 121.385 120.500 0.042 0.000 2.096 187 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 187 R C 0.454 176.779 176.300 0.042 0.000 1.127 187 R CA 1.147 57.276 56.100 0.047 0.000 0.968 187 R CB -0.109 30.225 30.300 0.057 0.000 0.861 187 R HN 0.381 nan 8.270 nan 0.000 0.440 188 K N 1.803 122.223 120.400 0.035 0.000 2.502 188 K HA 0.132 4.451 4.320 -0.002 0.000 0.244 188 K C -0.662 175.949 176.600 0.018 0.000 1.249 188 K CA 0.305 56.608 56.287 0.027 0.000 1.193 188 K CB 0.759 33.273 32.500 0.024 0.000 1.674 188 K HN -0.006 nan 8.250 nan 0.000 0.302 189 T N 1.186 115.752 114.554 0.019 0.000 2.893 189 T HA 0.620 4.969 4.350 -0.002 0.000 0.293 189 T C -0.410 174.292 174.700 0.003 0.000 1.027 189 T CA -0.492 61.613 62.100 0.008 0.000 0.988 189 T CB 1.675 70.553 68.868 0.017 0.000 1.043 189 T HN 0.209 nan 8.240 nan 0.000 0.461 190 I N 1.115 121.674 120.570 -0.018 0.000 2.802 190 I HA 0.547 4.716 4.170 -0.002 0.000 0.298 190 I C -0.485 175.598 176.117 -0.057 0.000 1.176 190 I CA -0.338 60.938 61.300 -0.040 0.000 1.025 190 I CB 2.745 40.715 38.000 -0.051 0.000 1.243 190 I HN 0.523 nan 8.210 nan 0.000 0.424 191 T N 3.789 118.292 114.554 -0.085 0.000 2.907 191 T HA 0.929 5.278 4.350 -0.002 0.000 0.292 191 T C -1.257 173.345 174.700 -0.163 0.000 1.043 191 T CA -0.514 61.526 62.100 -0.100 0.000 1.003 191 T CB 1.947 70.763 68.868 -0.087 0.000 1.084 191 T HN 0.729 nan 8.240 nan 0.000 0.483 192 A N 1.731 124.440 122.820 -0.185 0.000 2.601 192 A HA 0.809 5.128 4.320 -0.002 0.000 0.291 192 A C -2.190 175.285 177.584 -0.181 0.000 1.075 192 A CA -0.734 51.205 52.037 -0.162 0.000 0.671 192 A CB 0.997 19.902 19.000 -0.158 0.000 1.277 192 A HN 0.647 nan 8.150 nan 0.000 0.417 193 F N 0.030 120.071 119.950 0.152 0.000 2.546 193 F HA 0.701 5.227 4.527 -0.002 0.000 0.320 193 F C -0.048 175.834 175.800 0.138 0.000 1.076 193 F CA -0.693 57.431 58.000 0.207 0.000 0.928 193 F CB 2.632 41.721 39.000 0.149 0.000 1.189 193 F HN 0.366 nan 8.300 nan 0.000 0.465 194 V N 1.426 121.560 119.914 0.366 0.000 2.760 194 V HA 0.763 4.881 4.120 -0.002 0.000 0.309 194 V C -0.099 175.926 176.094 -0.115 0.000 1.077 194 V CA -0.844 61.478 62.300 0.038 0.000 0.910 194 V CB 1.907 33.698 31.823 -0.053 0.000 1.008 194 V HN 0.919 nan 8.190 nan 0.000 0.424 195 G N 2.159 110.810 108.800 -0.249 0.000 2.410 195 G HA2 0.640 4.599 3.960 -0.002 0.000 0.330 195 G HA3 0.640 4.599 3.960 -0.002 0.000 0.330 195 G C -1.808 172.858 174.900 -0.391 0.000 1.142 195 G CA -0.484 44.520 45.100 -0.162 0.000 0.902 195 G HN 0.635 nan 8.290 nan 0.000 0.491 196 W N 1.003 122.361 121.300 0.097 0.000 2.647 196 W HA 0.564 5.224 4.660 -0.001 0.000 0.328 196 W C 0.442 177.000 176.519 0.064 0.000 1.018 196 W CA -0.911 56.480 57.345 0.076 0.000 1.245 196 W CB 1.714 31.215 29.460 0.067 0.000 1.356 196 W HN 0.369 nan 8.180 nan 0.000 0.443 197 R N 0.000 120.643 120.500 0.238 0.000 2.786 197 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 197 R CA 0.000 56.194 56.100 0.157 0.000 0.921 197 R CB 0.000 30.362 30.300 0.103 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535