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 2r42_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSEVLLVSA PGKVILHGEH AVVHGKVALA VALNLRTFLV LRPQSNGKVS DATA SEQUENCE LNLPNVGIKQ VWDVATLQLL DTGFXXXXXX XXXXXXQLEK LKKVAGLPRD DATA SEQUENCE CVGNEGLSLL AFLYLYLAIC RKQRTLPSLD IMVWSELPPG AGLGSSAAYS DATA SEQUENCE VCVAAALLTA CEEVTNPLKD RGSIGSWPEE DLKSINKWAY EGERVIHGNP DATA SEQUENCE SGVDNSVSTW GGALRYQQGK MSSLKRLPAL QILLTNTKVP RSTKALVAGV DATA SEQUENCE RSRLIKFPEI MAPLLTSIDA ISLECERVLG EMAAAPVPEQ YLVLEELMDM DATA SEQUENCE NQHHLNALGV GHASLDQLCQ VTAAHGLHSK LTGAGGGGCG ITLLKPGLER DATA SEQUENCE AKVEAAKQAL TGCGFDCWET SIGAPGVSMH SATSIEDPVR QALGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 1.556 122.793 121.223 0.024 0.000 2.334 2 L HA 0.686 5.030 4.340 0.007 0.000 0.270 2 L C 0.345 177.232 176.870 0.030 0.000 1.018 2 L CA -0.557 54.299 54.840 0.027 0.000 0.811 2 L CB 1.967 44.046 42.059 0.034 0.000 1.271 2 L HN 0.880 nan 8.230 nan 0.000 0.443 3 S N -1.411 114.305 115.700 0.026 0.000 2.524 3 S HA 0.105 4.579 4.470 0.007 0.000 0.222 3 S C 0.379 174.996 174.600 0.028 0.000 1.040 3 S CA -0.314 57.902 58.200 0.027 0.000 0.915 3 S CB 0.314 63.526 63.200 0.021 0.000 0.831 3 S HN 0.516 nan 8.310 nan 0.000 0.492 4 E N 1.773 121.989 120.200 0.027 0.000 2.422 4 E HA 0.116 4.470 4.350 0.007 0.000 0.260 4 E C -0.331 176.291 176.600 0.037 0.000 1.108 4 E CA 0.148 56.564 56.400 0.027 0.000 0.943 4 E CB 0.697 30.410 29.700 0.023 0.000 0.961 4 E HN -0.008 nan 8.360 nan 0.000 0.443 5 V N 3.289 123.225 119.914 0.037 0.000 2.498 5 V HA 0.179 4.303 4.120 0.007 0.000 0.279 5 V C 0.421 176.550 176.094 0.058 0.000 1.048 5 V CA -0.265 62.063 62.300 0.046 0.000 0.967 5 V CB 0.596 32.442 31.823 0.039 0.000 0.988 5 V HN 0.350 nan 8.190 nan 0.000 0.473 6 L N 5.565 126.832 121.223 0.075 0.000 2.322 6 L HA 0.635 4.979 4.340 0.007 0.000 0.279 6 L C -0.630 176.313 176.870 0.122 0.000 1.036 6 L CA -0.675 54.223 54.840 0.096 0.000 0.807 6 L CB 1.640 43.764 42.059 0.109 0.000 1.226 6 L HN 0.479 nan 8.230 nan 0.000 0.433 7 L N 4.678 125.991 121.223 0.150 0.000 2.485 7 L HA 0.524 4.868 4.340 0.007 0.000 0.260 7 L C -0.612 176.427 176.870 0.282 0.000 0.998 7 L CA -0.348 54.621 54.840 0.215 0.000 0.883 7 L CB 1.528 43.717 42.059 0.218 0.000 1.196 7 L HN 0.366 nan 8.230 nan 0.000 0.443 8 V N 1.596 121.672 119.914 0.271 0.000 2.881 8 V HA 1.038 5.162 4.120 0.007 0.000 0.316 8 V C -0.190 176.042 176.094 0.231 0.000 1.070 8 V CA -0.010 62.452 62.300 0.270 0.000 0.976 8 V CB 1.717 33.689 31.823 0.248 0.000 1.038 8 V HN 0.887 nan 8.190 nan 0.000 0.446 9 S N 1.255 117.052 115.700 0.161 0.000 2.536 9 S HA 0.929 5.403 4.470 0.007 0.000 0.271 9 S C -0.651 173.900 174.600 -0.083 0.000 1.134 9 S CA -0.129 58.016 58.200 -0.093 0.000 0.897 9 S CB 1.516 64.466 63.200 -0.418 0.000 1.094 9 S HN 2.288 nan 8.310 nan 0.000 0.473 10 A N 2.953 125.676 122.820 -0.162 0.000 2.386 10 A HA 0.990 5.314 4.320 0.007 0.000 0.311 10 A C -2.965 174.535 177.584 -0.140 0.000 1.068 10 A CA -2.077 49.893 52.037 -0.112 0.000 0.743 10 A CB 1.389 20.333 19.000 -0.094 0.000 1.258 10 A HN 0.657 nan 8.150 nan 0.000 0.429 11 P HA 0.443 nan 4.420 nan 0.000 0.279 11 P C 0.326 177.571 177.300 -0.092 0.000 1.276 11 P CA 0.019 63.061 63.100 -0.096 0.000 0.801 11 P CB 1.216 32.883 31.700 -0.054 0.000 1.127 12 G N -0.332 108.407 108.800 -0.101 0.000 2.583 12 G HA2 0.523 4.487 3.960 0.007 0.000 0.280 12 G HA3 0.523 4.487 3.960 0.007 0.000 0.280 12 G C -0.717 174.133 174.900 -0.082 0.000 1.376 12 G CA -0.405 44.633 45.100 -0.104 0.000 1.043 12 G HN 0.697 nan 8.290 nan 0.000 0.538 13 K N -1.683 118.664 120.400 -0.087 0.000 2.477 13 K HA 0.624 4.948 4.320 0.007 0.000 0.255 13 K C -1.520 175.032 176.600 -0.079 0.000 0.952 13 K CA -0.643 55.601 56.287 -0.073 0.000 0.826 13 K CB 2.129 34.587 32.500 -0.070 0.000 1.331 13 K HN 1.063 nan 8.250 nan 0.000 0.437 14 V N -0.140 119.734 119.914 -0.068 0.000 2.969 14 V HA 0.521 4.645 4.120 0.007 0.000 0.304 14 V C -0.978 175.078 176.094 -0.063 0.000 1.192 14 V CA -1.055 61.203 62.300 -0.069 0.000 0.962 14 V CB 1.424 33.206 31.823 -0.068 0.000 1.045 14 V HN 0.695 nan 8.190 nan 0.000 0.428 15 I N 4.667 125.199 120.570 -0.065 0.000 2.379 15 I HA 0.270 4.444 4.170 0.007 0.000 0.290 15 I C 1.019 177.083 176.117 -0.087 0.000 1.063 15 I CA -0.023 61.244 61.300 -0.055 0.000 1.351 15 I CB 1.269 39.243 38.000 -0.043 0.000 1.410 15 I HN 0.762 nan 8.210 nan 0.000 0.505 16 L N 6.831 127.993 121.223 -0.101 0.000 2.023 16 L HA 0.070 4.414 4.340 0.007 0.000 0.205 16 L C 0.433 177.037 176.870 -0.444 0.000 1.073 16 L CA 1.924 56.620 54.840 -0.240 0.000 0.745 16 L CB -0.278 41.688 42.059 -0.155 0.000 0.900 16 L HN 0.527 nan 8.230 nan 0.000 0.435 17 H N -2.494 116.582 119.070 0.009 0.000 3.012 17 H HA 0.500 5.060 4.556 0.006 0.000 0.367 17 H C 0.475 175.823 175.328 0.034 0.000 1.211 17 H CA -0.267 55.792 56.048 0.018 0.000 1.139 17 H CB 1.573 31.341 29.762 0.010 0.000 1.838 17 H HN 0.095 nan 8.280 nan 0.000 0.550 18 G N 1.827 110.743 108.800 0.194 0.000 2.176 18 G HA2 -0.303 3.661 3.960 0.007 0.000 0.232 18 G HA3 -0.303 3.661 3.960 0.007 0.000 0.232 18 G C 1.022 175.990 174.900 0.113 0.000 0.986 18 G CA 0.709 45.894 45.100 0.142 0.000 0.643 18 G HN 0.561 nan 8.290 nan 0.000 0.522 19 E N 0.051 120.305 120.200 0.090 0.000 2.242 19 E HA -0.257 4.097 4.350 0.007 0.000 0.247 19 E C 1.919 178.506 176.600 -0.022 0.000 1.056 19 E CA 2.213 58.628 56.400 0.025 0.000 0.999 19 E CB -0.365 29.372 29.700 0.062 0.000 0.891 19 E HN 0.711 nan 8.360 nan 0.000 0.512 20 H N -1.651 117.469 119.070 0.083 0.000 2.525 20 H HA 0.264 4.824 4.556 0.007 0.000 0.275 20 H C 1.796 177.194 175.328 0.116 0.000 0.984 20 H CA 0.774 56.876 56.048 0.091 0.000 1.264 20 H CB 0.186 30.019 29.762 0.118 0.000 1.432 20 H HN 0.231 nan 8.280 nan 0.000 0.549 21 A N 1.092 124.054 122.820 0.237 0.000 2.121 21 A HA -0.083 4.242 4.320 0.007 0.000 0.218 21 A C 2.508 180.168 177.584 0.127 0.000 1.154 21 A CA 1.079 53.245 52.037 0.216 0.000 0.679 21 A CB -0.633 18.472 19.000 0.175 0.000 0.795 21 A HN 0.238 nan 8.150 nan 0.000 0.458 22 V N -1.798 118.164 119.914 0.079 0.000 2.626 22 V HA -0.158 3.966 4.120 0.007 0.000 0.252 22 V C 2.226 178.314 176.094 -0.011 0.000 1.067 22 V CA 1.630 63.966 62.300 0.060 0.000 1.081 22 V CB -1.324 30.580 31.823 0.135 0.000 0.686 22 V HN 0.250 nan 8.190 nan 0.000 0.468 23 V N 0.365 120.205 119.914 -0.123 0.000 2.515 23 V HA -0.154 3.970 4.120 0.007 0.000 0.250 23 V C 1.926 177.791 176.094 -0.382 0.000 1.058 23 V CA 1.693 63.820 62.300 -0.288 0.000 1.064 23 V CB -1.065 30.482 31.823 -0.462 0.000 0.675 23 V HN 0.682 nan 8.190 nan 0.000 0.461 24 H N -0.017 119.087 119.070 0.057 0.000 2.605 24 H HA 0.378 4.938 4.556 0.007 0.000 0.308 24 H C 1.786 177.127 175.328 0.022 0.000 1.080 24 H CA 0.643 56.715 56.048 0.040 0.000 1.119 24 H CB -0.010 29.781 29.762 0.048 0.000 1.479 24 H HN 0.463 nan 8.280 nan 0.000 0.537 25 G N 1.049 109.875 108.800 0.043 0.000 2.205 25 G HA2 -0.288 3.676 3.960 0.007 0.000 0.261 25 G HA3 -0.288 3.676 3.960 0.007 0.000 0.261 25 G C 0.580 175.482 174.900 0.003 0.000 0.980 25 G CA 0.006 45.111 45.100 0.008 0.000 0.632 25 G HN 0.210 nan 8.290 nan 0.000 0.533 26 K N 0.294 120.719 120.400 0.042 0.000 2.149 26 K HA 0.564 4.888 4.320 0.007 0.000 0.245 26 K C 0.936 177.545 176.600 0.015 0.000 1.024 26 K CA -0.482 55.828 56.287 0.037 0.000 0.899 26 K CB 0.668 33.213 32.500 0.074 0.000 1.038 26 K HN 0.171 nan 8.250 nan 0.000 0.496 27 V N 0.537 120.461 119.914 0.016 0.000 2.732 27 V HA 0.461 4.585 4.120 0.007 0.000 0.297 27 V C 0.266 176.397 176.094 0.062 0.000 1.060 27 V CA -0.474 61.834 62.300 0.015 0.000 1.038 27 V CB 1.169 32.995 31.823 0.006 0.000 1.003 27 V HN 0.860 nan 8.190 nan 0.000 0.481 28 A N 4.522 127.396 122.820 0.091 0.000 2.539 28 A HA 0.872 5.196 4.320 0.007 0.000 0.296 28 A C -1.298 176.354 177.584 0.113 0.000 1.073 28 A CA -0.623 51.484 52.037 0.118 0.000 0.700 28 A CB 1.451 20.534 19.000 0.140 0.000 1.296 28 A HN 0.718 nan 8.150 nan 0.000 0.405 29 L N 1.632 122.915 121.223 0.101 0.000 2.319 29 L HA 0.683 5.027 4.340 0.007 0.000 0.281 29 L C 0.323 177.218 176.870 0.041 0.000 1.005 29 L CA -0.472 54.414 54.840 0.076 0.000 0.828 29 L CB 1.728 43.842 42.059 0.092 0.000 1.227 29 L HN 0.852 nan 8.230 nan 0.000 0.415 30 A N 3.749 126.585 122.820 0.026 0.000 2.324 30 A HA 0.893 5.217 4.320 0.007 0.000 0.330 30 A C -0.540 177.043 177.584 -0.002 0.000 1.165 30 A CA -0.543 51.491 52.037 -0.006 0.000 0.813 30 A CB 1.657 20.640 19.000 -0.029 0.000 1.197 30 A HN 0.520 nan 8.150 nan 0.000 0.484 31 V N -1.055 118.851 119.914 -0.014 0.000 2.925 31 V HA 0.861 4.985 4.120 0.007 0.000 0.311 31 V C 0.236 176.323 176.094 -0.011 0.000 1.104 31 V CA -0.654 61.644 62.300 -0.004 0.000 0.954 31 V CB 0.971 32.790 31.823 -0.006 0.000 1.022 31 V HN 1.798 nan 8.190 nan 0.000 0.427 32 A N 4.193 127.015 122.820 0.003 0.000 2.520 32 A HA 0.525 4.849 4.320 0.007 0.000 0.245 32 A C -0.210 177.364 177.584 -0.018 0.000 1.072 32 A CA -0.031 52.003 52.037 -0.004 0.000 0.761 32 A CB -0.020 18.990 19.000 0.015 0.000 1.004 32 A HN 1.310 nan 8.150 nan 0.000 0.499 33 L N 2.839 124.038 121.223 -0.041 0.000 2.282 33 L HA 0.321 4.665 4.340 0.007 0.000 0.288 33 L C 0.353 177.188 176.870 -0.058 0.000 1.033 33 L CA -0.614 54.193 54.840 -0.055 0.000 0.807 33 L CB 1.162 43.168 42.059 -0.089 0.000 1.209 33 L HN 0.829 nan 8.230 nan 0.000 0.423 34 N N 3.931 122.610 118.700 -0.035 0.000 2.683 34 N HA 0.109 4.853 4.740 0.007 0.000 0.256 34 N C -0.881 174.603 175.510 -0.043 0.000 1.270 34 N CA 0.045 53.081 53.050 -0.023 0.000 0.954 34 N CB -0.373 38.124 38.487 0.017 0.000 1.289 34 N HN 0.390 nan 8.380 nan 0.000 0.508 35 L N 1.562 122.721 121.223 -0.107 0.000 2.335 35 L HA 0.358 4.702 4.340 0.007 0.000 0.268 35 L C 0.139 176.915 176.870 -0.156 0.000 1.037 35 L CA -0.324 54.421 54.840 -0.157 0.000 0.895 35 L CB 0.532 42.405 42.059 -0.310 0.000 1.266 35 L HN 0.087 nan 8.230 nan 0.000 0.439 36 R N 1.057 121.483 120.500 -0.123 0.000 2.560 36 R HA 0.575 4.919 4.340 0.007 0.000 0.270 36 R C -0.242 175.868 176.300 -0.317 0.000 1.074 36 R CA -0.577 55.356 56.100 -0.278 0.000 1.140 36 R CB 0.620 30.616 30.300 -0.507 0.000 1.073 36 R HN 0.300 nan 8.270 nan 0.000 0.527 37 T N 2.234 116.566 114.554 -0.371 0.000 2.779 37 T HA 0.443 4.797 4.350 0.007 0.000 0.280 37 T C -0.873 173.654 174.700 -0.288 0.000 0.987 37 T CA -0.376 61.608 62.100 -0.192 0.000 0.966 37 T CB 0.377 69.197 68.868 -0.079 0.000 0.933 37 T HN 0.209 nan 8.240 nan 0.000 0.442 38 F N 2.658 122.678 119.950 0.116 0.000 2.480 38 F HA 0.696 5.227 4.527 0.007 0.000 0.329 38 F C -0.018 175.874 175.800 0.153 0.000 1.091 38 F CA -1.165 56.930 58.000 0.159 0.000 0.972 38 F CB 1.388 40.511 39.000 0.206 0.000 1.150 38 F HN 0.261 nan 8.300 nan 0.000 0.467 39 L N 3.411 124.806 121.223 0.287 0.000 2.438 39 L HA 0.764 5.108 4.340 0.007 0.000 0.270 39 L C -1.787 175.190 176.870 0.179 0.000 0.972 39 L CA -0.697 54.257 54.840 0.189 0.000 0.831 39 L CB 1.744 43.864 42.059 0.101 0.000 1.273 39 L HN 0.393 nan 8.230 nan 0.000 0.405 40 V N 6.151 126.148 119.914 0.139 0.000 2.378 40 V HA 0.382 4.506 4.120 0.007 0.000 0.288 40 V C -0.203 175.939 176.094 0.080 0.000 1.016 40 V CA -0.410 61.956 62.300 0.111 0.000 0.840 40 V CB 1.659 33.535 31.823 0.088 0.000 0.994 40 V HN 0.623 nan 8.190 nan 0.000 0.431 41 L N 6.799 128.073 121.223 0.085 0.000 2.272 41 L HA 0.645 4.989 4.340 0.007 0.000 0.289 41 L C -0.165 176.743 176.870 0.064 0.000 1.032 41 L CA -0.413 54.473 54.840 0.076 0.000 0.810 41 L CB 0.791 42.906 42.059 0.092 0.000 1.205 41 L HN 0.602 nan 8.230 nan 0.000 0.422 42 R N 5.587 126.119 120.500 0.053 0.000 2.409 42 R HA 0.440 4.784 4.340 0.007 0.000 0.313 42 R C -2.571 173.756 176.300 0.046 0.000 0.953 42 R CA -1.882 54.244 56.100 0.044 0.000 0.849 42 R CB 1.549 31.867 30.300 0.030 0.000 1.171 42 R HN 0.406 nan 8.270 nan 0.000 0.458 43 P HA -0.018 nan 4.420 nan 0.000 0.268 43 P C -0.831 176.494 177.300 0.041 0.000 1.205 43 P CA -0.059 63.071 63.100 0.049 0.000 0.771 43 P CB 0.758 32.485 31.700 0.045 0.000 0.858 44 Q N 0.867 120.694 119.800 0.046 0.000 2.337 44 Q HA 0.225 4.569 4.340 0.007 0.000 0.266 44 Q C 1.017 177.040 176.000 0.038 0.000 1.023 44 Q CA -0.298 55.528 55.803 0.038 0.000 0.829 44 Q CB 1.826 30.588 28.738 0.040 0.000 1.306 44 Q HN 0.481 nan 8.270 nan 0.000 0.449 45 S N 2.004 117.722 115.700 0.029 0.000 2.371 45 S HA -0.154 4.321 4.470 0.007 0.000 0.224 45 S C 0.872 175.489 174.600 0.029 0.000 1.029 45 S CA 0.981 59.196 58.200 0.026 0.000 0.978 45 S CB -0.393 62.819 63.200 0.020 0.000 0.833 45 S HN 0.747 nan 8.310 nan 0.000 0.466 46 N N 2.122 120.839 118.700 0.028 0.000 2.255 46 N HA 0.347 5.091 4.740 0.007 0.000 0.260 46 N C 0.631 176.165 175.510 0.041 0.000 1.288 46 N CA 0.379 53.447 53.050 0.030 0.000 0.894 46 N CB -0.498 38.004 38.487 0.026 0.000 1.033 46 N HN 0.267 nan 8.380 nan 0.000 0.477 47 G N -1.877 106.951 108.800 0.047 0.000 4.547 47 G HA2 0.286 4.250 3.960 0.007 0.000 0.301 47 G HA3 0.286 4.250 3.960 0.007 0.000 0.301 47 G C -0.838 174.110 174.900 0.080 0.000 1.240 47 G CA -0.491 44.646 45.100 0.062 0.000 0.970 47 G HN 0.395 nan 8.290 nan 0.000 0.574 48 K N 0.469 120.915 120.400 0.076 0.000 2.507 48 K HA 0.470 4.794 4.320 0.007 0.000 0.251 48 K C -0.900 175.756 176.600 0.092 0.000 0.943 48 K CA -0.763 55.579 56.287 0.092 0.000 0.794 48 K CB 3.274 35.810 32.500 0.061 0.000 1.188 48 K HN -0.026 nan 8.250 nan 0.000 0.428 49 V N 2.046 122.042 119.914 0.137 0.000 2.432 49 V HA 0.264 4.388 4.120 0.007 0.000 0.271 49 V C 0.025 176.226 176.094 0.178 0.000 1.046 49 V CA -0.595 61.775 62.300 0.117 0.000 0.945 49 V CB 0.712 32.527 31.823 -0.013 0.000 0.992 49 V HN 0.871 nan 8.190 nan 0.000 0.471 50 S N 5.672 121.415 115.700 0.071 0.000 2.561 50 S HA 0.736 5.211 4.470 0.007 0.000 0.303 50 S C -0.972 173.573 174.600 -0.091 0.000 1.110 50 S CA -0.709 57.468 58.200 -0.038 0.000 1.034 50 S CB 1.706 64.865 63.200 -0.070 0.000 1.010 50 S HN 0.660 nan 8.310 nan 0.000 0.482 51 L N 2.970 124.083 121.223 -0.183 0.000 2.307 51 L HA 0.625 4.969 4.340 0.007 0.000 0.284 51 L C -0.953 175.809 176.870 -0.180 0.000 1.023 51 L CA -0.539 54.134 54.840 -0.279 0.000 0.810 51 L CB 1.490 43.303 42.059 -0.409 0.000 1.231 51 L HN 0.896 nan 8.230 nan 0.000 0.423 52 N N 4.730 123.358 118.700 -0.121 0.000 2.399 52 N HA 0.436 5.181 4.740 0.007 0.000 0.284 52 N C -1.486 174.020 175.510 -0.006 0.000 1.025 52 N CA -0.424 52.589 53.050 -0.061 0.000 0.885 52 N CB 1.356 39.818 38.487 -0.041 0.000 1.339 52 N HN 0.537 nan 8.380 nan 0.000 0.487 53 L N 5.630 126.854 121.223 0.002 0.000 2.445 53 L HA 0.426 4.770 4.340 0.007 0.000 0.252 53 L C -1.662 175.240 176.870 0.054 0.000 1.105 53 L CA -1.686 53.176 54.840 0.037 0.000 0.943 53 L CB 1.448 43.507 42.059 0.000 0.000 1.277 53 L HN 0.436 nan 8.230 nan 0.000 0.465 54 P HA -0.240 nan 4.420 nan 0.000 0.219 54 P C 0.839 178.213 177.300 0.122 0.000 1.161 54 P CA 1.675 64.848 63.100 0.122 0.000 0.909 54 P CB 0.203 32.025 31.700 0.204 0.000 0.793 55 N N -0.781 118.006 118.700 0.145 0.000 1.997 55 N HA -0.136 4.608 4.740 0.007 0.000 0.198 55 N C 1.125 176.657 175.510 0.037 0.000 1.070 55 N CA 1.363 54.464 53.050 0.084 0.000 0.864 55 N CB -1.517 36.974 38.487 0.007 0.000 1.066 55 N HN -0.110 nan 8.380 nan 0.000 0.425 56 V N 1.004 120.920 119.914 0.004 0.000 3.535 56 V HA 0.067 4.191 4.120 0.007 0.000 0.276 56 V C 1.242 177.334 176.094 -0.005 0.000 1.227 56 V CA 0.705 62.998 62.300 -0.012 0.000 1.209 56 V CB -1.611 30.189 31.823 -0.039 0.000 0.969 56 V HN 0.615 nan 8.190 nan 0.000 0.469 57 G N 2.040 110.847 108.800 0.013 0.000 2.467 57 G HA2 -0.288 3.676 3.960 0.007 0.000 0.302 57 G HA3 -0.288 3.676 3.960 0.007 0.000 0.302 57 G C 0.111 175.004 174.900 -0.012 0.000 0.930 57 G CA 1.233 46.338 45.100 0.007 0.000 1.008 57 G HN 0.880 nan 8.290 nan 0.000 0.512 58 I N -3.433 117.124 120.570 -0.021 0.000 2.608 58 I HA 0.846 5.021 4.170 0.007 0.000 0.295 58 I C -0.298 175.783 176.117 -0.060 0.000 1.049 58 I CA -1.547 59.728 61.300 -0.041 0.000 1.063 58 I CB 2.455 40.431 38.000 -0.041 0.000 1.248 58 I HN 0.107 nan 8.210 nan 0.000 0.424 59 K N 3.984 124.329 120.400 -0.091 0.000 2.803 59 K HA 0.417 4.741 4.320 0.007 0.000 0.229 59 K C -0.983 175.494 176.600 -0.205 0.000 1.084 59 K CA -0.687 55.523 56.287 -0.129 0.000 1.063 59 K CB 1.364 33.806 32.500 -0.097 0.000 1.254 59 K HN 0.642 nan 8.250 nan 0.000 0.551 60 Q N 1.367 120.983 119.800 -0.305 0.000 2.417 60 Q HA 0.351 4.695 4.340 0.007 0.000 0.241 60 Q C -0.918 174.675 176.000 -0.678 0.000 1.008 60 Q CA -0.248 55.244 55.803 -0.519 0.000 0.901 60 Q CB 1.386 29.708 28.738 -0.693 0.000 1.259 60 Q HN 0.521 nan 8.270 nan 0.000 0.489 61 V N 3.091 122.566 119.914 -0.731 0.000 2.668 61 V HA 0.486 4.610 4.120 0.007 0.000 0.304 61 V C -1.037 174.772 176.094 -0.475 0.000 1.071 61 V CA -0.937 61.058 62.300 -0.509 0.000 0.894 61 V CB 1.362 33.048 31.823 -0.227 0.000 1.008 61 V HN 0.712 nan 8.190 nan 0.000 0.425 62 W N 1.770 123.086 121.300 0.027 0.000 2.736 62 W HA 0.606 5.270 4.660 0.007 0.000 0.355 62 W C -0.771 175.769 176.519 0.034 0.000 1.102 62 W CA -0.791 56.577 57.345 0.039 0.000 1.164 62 W CB 2.188 31.684 29.460 0.060 0.000 1.422 62 W HN 0.769 nan 8.180 nan 0.000 0.572 63 D N -1.653 118.915 120.400 0.280 0.000 2.391 63 D HA 0.312 4.956 4.640 0.007 0.000 0.245 63 D C 0.821 177.220 176.300 0.165 0.000 1.069 63 D CA -0.703 53.401 54.000 0.174 0.000 0.831 63 D CB 1.754 42.623 40.800 0.115 0.000 1.204 63 D HN 0.096 nan 8.370 nan 0.000 0.503 64 V N 1.232 121.236 119.914 0.150 0.000 2.363 64 V HA -0.338 3.786 4.120 0.007 0.000 0.254 64 V C 2.201 178.350 176.094 0.091 0.000 1.074 64 V CA 2.043 64.425 62.300 0.136 0.000 1.069 64 V CB -1.385 30.510 31.823 0.120 0.000 0.659 64 V HN 0.697 nan 8.190 nan 0.000 0.455 65 A N 0.977 123.843 122.820 0.076 0.000 1.859 65 A HA -0.258 4.066 4.320 0.007 0.000 0.218 65 A C 2.385 179.999 177.584 0.051 0.000 1.209 65 A CA 3.563 55.632 52.037 0.054 0.000 0.639 65 A CB -1.674 17.356 19.000 0.050 0.000 0.835 65 A HN 0.615 nan 8.150 nan 0.000 0.450 66 T N 0.831 115.426 114.554 0.068 0.000 2.529 66 T HA -0.203 4.151 4.350 0.007 0.000 0.261 66 T C 1.851 176.579 174.700 0.046 0.000 1.110 66 T CA 1.767 63.905 62.100 0.063 0.000 1.192 66 T CB -0.774 68.151 68.868 0.094 0.000 0.864 66 T HN 0.372 nan 8.240 nan 0.000 0.407 67 L N 0.892 122.151 121.223 0.060 0.000 2.064 67 L HA -0.281 4.064 4.340 0.007 0.000 0.216 67 L C 2.891 179.758 176.870 -0.005 0.000 1.077 67 L CA 1.676 56.530 54.840 0.025 0.000 0.766 67 L CB -0.802 41.292 42.059 0.059 0.000 0.890 67 L HN 0.304 nan 8.230 nan 0.000 0.435 68 Q N 1.164 120.969 119.800 0.009 0.000 2.062 68 Q HA -0.211 4.134 4.340 0.007 0.000 0.209 68 Q C 1.283 177.263 176.000 -0.034 0.000 0.996 68 Q CA 1.758 57.552 55.803 -0.016 0.000 0.859 68 Q CB -0.470 28.269 28.738 0.002 0.000 0.920 68 Q HN 0.613 nan 8.270 nan 0.000 0.415 69 L N -0.219 120.992 121.223 -0.019 0.000 2.919 69 L HA 0.346 4.690 4.340 0.007 0.000 0.242 69 L C -0.344 176.505 176.870 -0.035 0.000 1.366 69 L CA 0.021 54.846 54.840 -0.026 0.000 1.212 69 L CB -0.367 41.685 42.059 -0.010 0.000 1.604 69 L HN 0.044 nan 8.230 nan 0.000 0.433 70 L N 2.555 123.743 121.223 -0.058 0.000 2.282 70 L HA 0.338 4.682 4.340 0.007 0.000 0.288 70 L C 0.097 176.903 176.870 -0.108 0.000 1.033 70 L CA 0.026 54.823 54.840 -0.072 0.000 0.807 70 L CB 1.372 43.383 42.059 -0.081 0.000 1.209 70 L HN 0.559 nan 8.230 nan 0.000 0.423 71 D N 2.653 122.998 120.400 -0.093 0.000 2.826 71 D HA -0.069 4.575 4.640 0.007 0.000 0.229 71 D C 0.000 176.193 176.300 -0.178 0.000 1.091 71 D CA -0.216 53.719 54.000 -0.109 0.000 1.061 71 D CB -0.729 40.030 40.800 -0.069 0.000 1.155 71 D HN 0.366 nan 8.370 nan 0.000 0.450 72 T N 0.687 115.076 114.554 -0.275 0.000 2.866 72 T HA 0.351 4.705 4.350 0.007 0.000 0.293 72 T C 0.779 175.159 174.700 -0.534 0.000 1.005 72 T CA 0.211 61.985 62.100 -0.543 0.000 1.162 72 T CB 0.858 69.326 68.868 -0.666 0.000 0.968 72 T HN 0.463 nan 8.240 nan 0.000 0.530 73 G N 3.343 111.791 108.800 -0.587 0.000 3.171 73 G HA2 0.603 4.567 3.960 0.007 0.000 0.305 73 G HA3 0.603 4.567 3.960 0.007 0.000 0.305 73 G C -0.740 174.150 174.900 -0.017 0.000 1.584 73 G CA -0.638 44.308 45.100 -0.255 0.000 1.070 73 G HN 0.653 nan 8.290 nan 0.000 0.535 88 L N -0.216 121.005 121.223 -0.004 0.000 2.787 88 L HA 0.895 5.239 4.340 0.007 0.000 0.260 88 L C -0.183 176.683 176.870 -0.008 0.000 0.921 88 L CA 0.447 55.279 54.840 -0.013 0.000 0.984 88 L CB 0.328 42.377 42.059 -0.017 0.000 1.519 88 L HN 1.610 nan 8.230 nan 0.000 0.452 89 E N 1.717 121.906 120.200 -0.017 0.000 2.175 89 E HA 0.460 4.814 4.350 0.007 0.000 0.247 89 E C 1.223 177.829 176.600 0.010 0.000 1.259 89 E CA 0.744 57.144 56.400 -0.000 0.000 0.969 89 E CB -0.152 29.535 29.700 -0.020 0.000 1.051 89 E HN 2.236 nan 8.360 nan 0.000 0.448 90 K N 1.257 121.673 120.400 0.026 0.000 2.442 90 K HA 0.084 4.408 4.320 0.007 0.000 0.200 90 K C 2.517 179.151 176.600 0.057 0.000 1.045 90 K CA 1.889 58.196 56.287 0.032 0.000 0.937 90 K CB -1.420 31.099 32.500 0.032 0.000 0.757 90 K HN 1.506 nan 8.250 nan 0.000 0.474 91 L N 0.056 121.333 121.223 0.090 0.000 2.197 91 L HA -0.120 4.224 4.340 0.007 0.000 0.215 91 L C 3.017 179.969 176.870 0.136 0.000 1.095 91 L CA 3.515 58.449 54.840 0.157 0.000 0.764 91 L CB -2.401 39.815 42.059 0.262 0.000 0.897 91 L HN 0.760 nan 8.230 nan 0.000 0.436 92 K N -0.090 120.353 120.400 0.072 0.000 2.057 92 K HA -0.073 4.251 4.320 0.007 0.000 0.207 92 K C 2.667 179.299 176.600 0.053 0.000 1.049 92 K CA 2.784 59.099 56.287 0.048 0.000 0.931 92 K CB -1.426 31.067 32.500 -0.012 0.000 0.714 92 K HN 0.929 nan 8.250 nan 0.000 0.440 93 K N 0.573 120.999 120.400 0.044 0.000 2.044 93 K HA 0.108 4.432 4.320 0.007 0.000 0.210 93 K C 2.744 179.375 176.600 0.051 0.000 1.049 93 K CA 2.440 58.751 56.287 0.040 0.000 0.927 93 K CB -1.791 30.729 32.500 0.034 0.000 0.713 93 K HN 0.888 nan 8.250 nan 0.000 0.443 94 V N 0.494 120.446 119.914 0.063 0.000 2.237 94 V HA 0.113 4.237 4.120 0.007 0.000 0.245 94 V C 2.821 178.957 176.094 0.069 0.000 1.046 94 V CA 3.496 65.834 62.300 0.063 0.000 1.007 94 V CB -1.517 30.349 31.823 0.072 0.000 0.638 94 V HN 0.700 nan 8.190 nan 0.000 0.445 95 A N 0.447 123.323 122.820 0.094 0.000 2.042 95 A HA -0.073 4.251 4.320 0.007 0.000 0.222 95 A C 2.496 180.124 177.584 0.072 0.000 1.167 95 A CA 2.416 54.507 52.037 0.091 0.000 0.649 95 A CB -1.361 17.718 19.000 0.132 0.000 0.809 95 A HN 1.142 nan 8.150 nan 0.000 0.457 96 G N -0.799 108.042 108.800 0.069 0.000 2.422 96 G HA2 0.052 4.016 3.960 0.007 0.000 0.218 96 G HA3 0.052 4.016 3.960 0.007 0.000 0.218 96 G C 1.487 176.430 174.900 0.072 0.000 1.146 96 G CA 1.786 46.927 45.100 0.068 0.000 0.769 96 G HN 1.096 nan 8.290 nan 0.000 0.547 97 L N -0.069 121.191 121.223 0.062 0.000 2.202 97 L HA 0.589 4.933 4.340 0.007 0.000 0.205 97 L C 1.188 178.098 176.870 0.067 0.000 1.083 97 L CA 1.643 56.520 54.840 0.061 0.000 0.790 97 L CB -1.872 nan 42.059 nan 0.000 0.942 97 L HN 0.335 nan 8.230 nan 0.000 0.452 98 P HA -0.022 nan 4.420 nan 0.000 0.219 98 P C 1.233 178.570 177.300 0.060 0.000 1.144 98 P CA 3.131 66.256 63.100 0.041 0.000 0.806 98 P CB -0.448 31.262 31.700 0.016 0.000 0.771 99 R N -2.710 117.852 120.500 0.103 0.000 3.310 99 R HA 0.736 5.080 4.340 0.007 0.000 0.214 99 R C 1.371 177.807 176.300 0.227 0.000 1.680 99 R CA 1.430 57.671 56.100 0.235 0.000 0.927 99 R CB -0.320 30.149 30.300 0.282 0.000 2.186 99 R HN 0.251 nan 8.270 nan 0.000 0.538 100 D N -3.133 117.418 120.400 0.250 0.000 1.852 100 D HA 0.370 5.014 4.640 0.007 0.000 0.559 100 D C 0.921 177.292 176.300 0.117 0.000 0.873 100 D CA 0.701 54.793 54.000 0.154 0.000 1.045 100 D CB -0.923 39.955 40.800 0.129 0.000 1.579 100 D HN 1.268 nan 8.370 nan 0.000 0.509 101 C N -0.135 119.243 119.300 0.129 0.000 2.352 101 C HA 1.065 5.529 4.460 0.007 0.000 0.387 101 C C 0.663 175.703 174.990 0.083 0.000 1.294 101 C CA 0.340 59.407 59.018 0.083 0.000 2.137 101 C CB 0.785 28.554 27.740 0.049 0.000 2.146 101 C HN 1.610 nan 8.230 nan 0.000 0.559 102 V N -0.333 119.613 119.914 0.053 0.000 3.216 102 V HA 1.031 5.155 4.120 0.007 0.000 0.302 102 V C 0.067 176.174 176.094 0.021 0.000 1.286 102 V CA 0.311 62.636 62.300 0.042 0.000 1.048 102 V CB 1.476 33.321 31.823 0.036 0.000 1.081 102 V HN 2.661 nan 8.190 nan 0.000 0.442 103 G N -0.573 108.234 108.800 0.011 0.000 2.350 103 G HA2 0.536 4.500 3.960 0.007 0.000 0.276 103 G HA3 0.536 4.500 3.960 0.007 0.000 0.276 103 G C 0.358 175.248 174.900 -0.016 0.000 1.313 103 G CA 0.870 45.969 45.100 -0.003 0.000 0.903 103 G HN 2.098 nan 8.290 nan 0.000 0.490 104 N N -0.793 117.891 118.700 -0.026 0.000 2.013 104 N HA 0.134 4.878 4.740 0.007 0.000 0.195 104 N C 2.116 177.593 175.510 -0.055 0.000 1.051 104 N CA 3.496 56.520 53.050 -0.043 0.000 0.851 104 N CB -1.111 37.350 38.487 -0.043 0.000 1.044 104 N HN 1.814 nan 8.380 nan 0.000 0.422 105 E N 0.485 120.652 120.200 -0.055 0.000 2.463 105 E HA 0.402 4.756 4.350 0.007 0.000 0.191 105 E C 2.088 178.670 176.600 -0.030 0.000 1.083 105 E CA 0.607 56.963 56.400 -0.073 0.000 0.872 105 E CB -1.276 28.370 29.700 -0.089 0.000 0.966 105 E HN 0.791 nan 8.360 nan 0.000 0.491 106 G N 0.527 109.323 108.800 -0.007 0.000 2.422 106 G HA2 -0.076 3.888 3.960 0.007 0.000 0.218 106 G HA3 -0.076 3.888 3.960 0.007 0.000 0.218 106 G C 1.544 176.479 174.900 0.058 0.000 1.146 106 G CA 1.039 46.159 45.100 0.034 0.000 0.769 106 G HN 0.481 nan 8.290 nan 0.000 0.547 107 L N 1.222 122.459 121.223 0.023 0.000 2.376 107 L HA 0.115 4.459 4.340 0.007 0.000 0.219 107 L C 2.872 179.792 176.870 0.083 0.000 1.133 107 L CA 1.031 55.894 54.840 0.037 0.000 0.816 107 L CB -0.403 41.647 42.059 -0.016 0.000 0.933 107 L HN 0.060 nan 8.230 nan 0.000 0.449 108 S N -0.087 115.644 115.700 0.053 0.000 2.356 108 S HA -0.078 4.396 4.470 0.007 0.000 0.223 108 S C 1.930 176.704 174.600 0.291 0.000 1.032 108 S CA 1.224 59.471 58.200 0.077 0.000 1.005 108 S CB -0.346 62.738 63.200 -0.194 0.000 0.867 108 S HN 0.370 nan 8.310 nan 0.000 0.449 109 L N 0.888 122.272 121.223 0.269 0.000 2.217 109 L HA 0.070 4.414 4.340 0.007 0.000 0.211 109 L C 2.236 179.350 176.870 0.406 0.000 1.107 109 L CA 0.641 55.743 54.840 0.437 0.000 0.783 109 L CB -0.331 41.988 42.059 0.433 0.000 0.919 109 L HN 0.288 nan 8.230 nan 0.000 0.442 110 L N -0.474 120.910 121.223 0.269 0.000 2.209 110 L HA -0.044 4.300 4.340 0.007 0.000 0.207 110 L C 2.659 179.650 176.870 0.201 0.000 1.094 110 L CA 0.883 55.840 54.840 0.193 0.000 0.790 110 L CB -0.103 42.034 42.059 0.130 0.000 0.932 110 L HN 0.225 nan 8.230 nan 0.000 0.447 111 A N -0.119 122.844 122.820 0.239 0.000 1.897 111 A HA -0.247 4.077 4.320 0.007 0.000 0.215 111 A C 2.012 179.779 177.584 0.306 0.000 1.181 111 A CA 1.300 53.489 52.037 0.253 0.000 0.620 111 A CB -0.819 18.351 19.000 0.284 0.000 0.821 111 A HN 0.476 nan 8.150 nan 0.000 0.443 112 F N 0.624 120.701 119.950 0.211 0.000 1.997 112 F HA -0.207 4.324 4.527 0.007 0.000 0.296 112 F C 1.923 177.772 175.800 0.083 0.000 1.160 112 F CA 2.021 60.108 58.000 0.145 0.000 1.176 112 F CB -0.862 38.260 39.000 0.204 0.000 0.964 112 F HN 0.193 nan 8.300 nan 0.000 0.484 113 L N 0.012 121.165 121.223 -0.117 0.000 2.103 113 L HA -0.311 4.033 4.340 0.007 0.000 0.215 113 L C 2.236 178.983 176.870 -0.205 0.000 1.080 113 L CA 2.376 57.001 54.840 -0.358 0.000 0.764 113 L CB -1.496 40.323 42.059 -0.401 0.000 0.890 113 L HN 0.501 nan 8.230 nan 0.000 0.435 114 Y N -1.560 118.655 120.300 -0.142 0.000 2.352 114 Y HA -0.140 4.414 4.550 0.007 0.000 0.292 114 Y C 1.910 177.705 175.900 -0.176 0.000 1.136 114 Y CA 1.203 59.229 58.100 -0.124 0.000 1.227 114 Y CB 0.124 38.535 38.460 -0.082 0.000 0.991 114 Y HN 0.169 nan 8.280 nan 0.000 0.545 115 L N -0.878 120.204 121.223 -0.235 0.000 2.307 115 L HA -0.098 4.246 4.340 0.007 0.000 0.211 115 L C 2.024 178.618 176.870 -0.461 0.000 1.099 115 L CA 1.246 55.889 54.840 -0.328 0.000 0.816 115 L CB -1.778 40.198 42.059 -0.137 0.000 0.952 115 L HN 0.353 nan 8.230 nan 0.000 0.455 116 Y N 0.550 120.463 120.300 -0.645 0.000 2.133 116 Y HA -0.182 4.372 4.550 0.007 0.000 0.287 116 Y C 2.393 178.039 175.900 -0.424 0.000 1.134 116 Y CA 1.546 59.273 58.100 -0.621 0.000 1.133 116 Y CB -0.266 37.685 38.460 -0.849 0.000 0.987 116 Y HN 0.009 nan 8.280 nan 0.000 0.502 117 L N -0.238 120.707 121.223 -0.464 0.000 1.988 117 L HA -0.189 4.155 4.340 0.007 0.000 0.207 117 L C 2.806 179.528 176.870 -0.248 0.000 1.071 117 L CA 1.317 55.931 54.840 -0.376 0.000 0.744 117 L CB -1.309 40.701 42.059 -0.081 0.000 0.893 117 L HN 0.300 nan 8.230 nan 0.000 0.433 118 A N 0.055 122.681 122.820 -0.324 0.000 1.948 118 A HA -0.228 4.096 4.320 0.007 0.000 0.220 118 A C 2.059 179.384 177.584 -0.431 0.000 1.177 118 A CA 2.086 53.888 52.037 -0.391 0.000 0.636 118 A CB -0.586 17.830 19.000 -0.972 0.000 0.815 118 A HN 0.353 nan 8.150 nan 0.000 0.449 119 I N -1.394 118.785 120.570 -0.652 0.000 2.585 119 I HA -0.070 4.104 4.170 0.007 0.000 0.254 119 I C 1.748 177.600 176.117 -0.442 0.000 1.129 119 I CA 0.717 61.589 61.300 -0.713 0.000 1.455 119 I CB -0.358 37.139 38.000 -0.839 0.000 1.111 119 I HN 0.307 nan 8.210 nan 0.000 0.433 120 C N 0.658 119.686 119.300 -0.453 0.000 2.578 120 C HA 0.149 4.613 4.460 0.007 0.000 0.285 120 C C 2.623 177.421 174.990 -0.320 0.000 1.297 120 C CA -0.285 58.497 59.018 -0.394 0.000 1.690 120 C CB -1.731 25.664 27.740 -0.575 0.000 1.773 120 C HN 0.389 nan 8.230 nan 0.000 0.594 121 R N 1.861 122.207 120.500 -0.257 0.000 2.070 121 R HA -0.136 4.208 4.340 0.007 0.000 0.233 121 R C 1.716 177.937 176.300 -0.131 0.000 1.137 121 R CA 1.446 57.441 56.100 -0.174 0.000 0.945 121 R CB -0.033 30.220 30.300 -0.079 0.000 0.845 121 R HN 0.222 nan 8.270 nan 0.000 0.430 122 K N 0.618 120.956 120.400 -0.103 0.000 2.589 122 K HA -0.110 4.214 4.320 0.007 0.000 0.195 122 K C 0.292 176.846 176.600 -0.076 0.000 1.040 122 K CA 0.618 56.863 56.287 -0.070 0.000 0.950 122 K CB -0.233 32.238 32.500 -0.049 0.000 0.781 122 K HN 0.107 nan 8.250 nan 0.000 0.486 123 Q N 0.184 119.921 119.800 -0.104 0.000 2.294 123 Q HA 0.166 4.510 4.340 0.007 0.000 0.257 123 Q C 0.346 176.301 176.000 -0.075 0.000 0.955 123 Q CA 0.171 55.921 55.803 -0.088 0.000 0.936 123 Q CB 0.836 29.509 28.738 -0.109 0.000 1.188 123 Q HN 0.040 nan 8.270 nan 0.000 0.420 124 R N 0.969 121.438 120.500 -0.051 0.000 2.174 124 R HA -0.100 4.244 4.340 0.007 0.000 0.253 124 R C -0.052 176.222 176.300 -0.043 0.000 1.165 124 R CA 1.606 57.681 56.100 -0.041 0.000 0.984 124 R CB -0.038 30.246 30.300 -0.027 0.000 0.873 124 R HN 0.490 nan 8.270 nan 0.000 0.456 125 T N 0.439 114.968 114.554 -0.042 0.000 3.172 125 T HA 0.212 4.566 4.350 0.007 0.000 0.320 125 T C -0.890 173.790 174.700 -0.034 0.000 1.085 125 T CA -0.932 61.149 62.100 -0.032 0.000 1.052 125 T CB 1.981 70.843 68.868 -0.009 0.000 1.107 125 T HN -0.148 nan 8.240 nan 0.000 0.458 126 L N 5.178 126.375 121.223 -0.042 0.000 2.640 126 L HA 0.160 4.504 4.340 0.007 0.000 0.280 126 L C -1.549 175.372 176.870 0.085 0.000 1.229 126 L CA -0.774 54.048 54.840 -0.029 0.000 0.919 126 L CB -0.758 41.310 42.059 0.015 0.000 1.168 126 L HN 0.462 nan 8.230 nan 0.000 0.496 127 P HA 0.090 nan 4.420 nan 0.000 0.277 127 P C -0.499 176.926 177.300 0.207 0.000 1.240 127 P CA -0.529 62.658 63.100 0.146 0.000 0.798 127 P CB 1.294 33.068 31.700 0.125 0.000 0.979 128 S N 2.087 117.866 115.700 0.131 0.000 2.430 128 S HA 0.479 4.953 4.470 0.007 0.000 0.289 128 S C -0.132 174.522 174.600 0.091 0.000 1.143 128 S CA -0.572 57.694 58.200 0.109 0.000 1.067 128 S CB -0.931 62.317 63.200 0.080 0.000 0.964 128 S HN 0.260 nan 8.310 nan 0.000 0.485 129 L N 3.215 124.485 121.223 0.079 0.000 2.235 129 L HA 0.750 5.094 4.340 0.007 0.000 0.260 129 L C -0.922 175.980 176.870 0.053 0.000 1.025 129 L CA -1.078 53.807 54.840 0.074 0.000 0.836 129 L CB 1.644 43.765 42.059 0.102 0.000 1.395 129 L HN 0.501 nan 8.230 nan 0.000 0.443 130 D N 0.502 120.930 120.400 0.047 0.000 2.616 130 D HA 0.441 5.085 4.640 0.007 0.000 0.238 130 D C -1.460 174.848 176.300 0.013 0.000 1.354 130 D CA -0.241 53.770 54.000 0.018 0.000 0.970 130 D CB 1.121 41.929 40.800 0.013 0.000 1.369 130 D HN 0.183 nan 8.370 nan 0.000 0.585 131 I N 3.251 123.803 120.570 -0.029 0.000 2.412 131 I HA 0.483 4.657 4.170 0.007 0.000 0.296 131 I C -0.338 175.757 176.117 -0.038 0.000 0.987 131 I CA -0.847 60.428 61.300 -0.041 0.000 1.180 131 I CB 1.416 39.334 38.000 -0.136 0.000 1.340 131 I HN 0.562 nan 8.210 nan 0.000 0.455 132 M N 7.884 127.495 119.600 0.018 0.000 2.093 132 M HA 0.481 4.965 4.480 0.007 0.000 0.297 132 M C -1.679 174.691 176.300 0.118 0.000 0.938 132 M CA -0.307 55.024 55.300 0.052 0.000 0.920 132 M CB 1.261 33.891 32.600 0.050 0.000 1.517 132 M HN 0.213 nan 8.290 nan 0.000 0.427 133 V N 5.119 125.119 119.914 0.144 0.000 2.459 133 V HA 0.650 4.775 4.120 0.007 0.000 0.295 133 V C -1.507 174.767 176.094 0.300 0.000 1.029 133 V CA -0.410 62.021 62.300 0.218 0.000 0.874 133 V CB 1.529 33.489 31.823 0.228 0.000 0.985 133 V HN 0.957 nan 8.190 nan 0.000 0.438 134 W N 4.561 125.947 121.300 0.142 0.000 3.211 134 W HA 0.670 5.334 4.660 0.007 0.000 0.335 134 W C -0.312 176.332 176.519 0.208 0.000 1.113 134 W CA -0.292 57.131 57.345 0.130 0.000 1.235 134 W CB 2.046 31.558 29.460 0.085 0.000 1.365 134 W HN 0.641 nan 8.180 nan 0.000 0.476 135 S N 2.491 117.828 115.700 -0.604 0.000 2.566 135 S HA 0.442 4.916 4.470 0.007 0.000 0.298 135 S C -0.022 174.022 174.600 -0.927 0.000 1.083 135 S CA -0.845 57.042 58.200 -0.522 0.000 0.978 135 S CB 2.267 65.306 63.200 -0.268 0.000 1.073 135 S HN 0.632 nan 8.310 nan 0.000 0.491 136 E N 0.436 120.308 120.200 -0.546 0.000 2.489 136 E HA 0.200 4.554 4.350 0.007 0.000 0.193 136 E C -0.267 176.096 176.600 -0.395 0.000 1.057 136 E CA 0.035 56.181 56.400 -0.424 0.000 0.866 136 E CB -0.016 29.610 29.700 -0.124 0.000 0.916 136 E HN 0.496 nan 8.360 nan 0.000 0.500 137 L N 2.550 123.549 121.223 -0.374 0.000 2.367 137 L HA 0.201 4.545 4.340 0.007 0.000 0.275 137 L C -2.216 174.467 176.870 -0.312 0.000 1.129 137 L CA -1.966 52.659 54.840 -0.359 0.000 0.839 137 L CB 0.505 42.408 42.059 -0.261 0.000 1.133 137 L HN -0.240 nan 8.230 nan 0.000 0.453 138 P HA 0.177 nan 4.420 nan 0.000 0.281 138 P C -2.405 174.816 177.300 -0.132 0.000 1.252 138 P CA -0.957 62.037 63.100 -0.177 0.000 0.778 138 P CB 0.393 31.990 31.700 -0.173 0.000 0.895 139 P HA 0.137 nan 4.420 nan 0.000 0.277 139 P C 0.646 177.916 177.300 -0.051 0.000 1.240 139 P CA -0.012 63.042 63.100 -0.077 0.000 0.798 139 P CB 0.816 32.472 31.700 -0.073 0.000 0.979 140 G N 1.714 110.485 108.800 -0.047 0.000 2.189 140 G HA2 -0.296 3.668 3.960 0.007 0.000 0.267 140 G HA3 -0.296 3.668 3.960 0.007 0.000 0.267 140 G C 0.791 175.671 174.900 -0.032 0.000 0.975 140 G CA 0.343 45.424 45.100 -0.032 0.000 0.644 140 G HN 0.808 nan 8.290 nan 0.000 0.537 141 A N -0.007 122.784 122.820 -0.047 0.000 2.337 141 A HA 0.607 4.931 4.320 0.007 0.000 0.227 141 A C 2.302 179.851 177.584 -0.058 0.000 1.259 141 A CA 1.449 53.457 52.037 -0.049 0.000 0.870 141 A CB -0.503 18.465 19.000 -0.055 0.000 0.927 141 A HN 2.369 nan 8.150 nan 0.000 0.497 142 G N -1.216 107.551 108.800 -0.055 0.000 2.160 142 G HA2 -0.206 3.758 3.960 0.007 0.000 0.251 142 G HA3 -0.206 3.758 3.960 0.007 0.000 0.251 142 G C 0.308 175.160 174.900 -0.080 0.000 1.008 142 G CA 0.410 45.475 45.100 -0.059 0.000 0.724 142 G HN 0.391 nan 8.290 nan 0.000 0.514 143 L N 0.551 121.717 121.223 -0.095 0.000 2.645 143 L HA 0.450 4.794 4.340 0.007 0.000 0.234 143 L C 2.075 178.880 176.870 -0.108 0.000 1.165 143 L CA 0.819 55.591 54.840 -0.114 0.000 0.944 143 L CB -0.591 41.375 42.059 -0.155 0.000 1.149 143 L HN 1.273 nan 8.230 nan 0.000 0.446 144 G N -0.342 108.400 108.800 -0.096 0.000 2.225 144 G HA2 -0.378 3.586 3.960 0.007 0.000 0.267 144 G HA3 -0.378 3.586 3.960 0.007 0.000 0.267 144 G C 1.364 176.216 174.900 -0.079 0.000 1.024 144 G CA 0.819 45.860 45.100 -0.097 0.000 0.784 144 G HN 0.504 nan 8.290 nan 0.000 0.507 145 S N -0.253 115.402 115.700 -0.075 0.000 2.387 145 S HA -0.192 4.283 4.470 0.007 0.000 0.230 145 S C 2.561 177.159 174.600 -0.002 0.000 1.035 145 S CA 2.111 60.274 58.200 -0.062 0.000 1.014 145 S CB -0.548 62.597 63.200 -0.090 0.000 0.836 145 S HN 1.859 nan 8.310 nan 0.000 0.466 146 S N 1.769 117.477 115.700 0.015 0.000 2.481 146 S HA 0.301 4.776 4.470 0.007 0.000 0.231 146 S C 1.902 176.580 174.600 0.130 0.000 0.996 146 S CA 0.519 58.775 58.200 0.094 0.000 0.942 146 S CB -0.545 62.746 63.200 0.153 0.000 0.768 146 S HN 0.775 nan 8.310 nan 0.000 0.520 147 A N 1.963 124.792 122.820 0.015 0.000 1.874 147 A HA 0.498 4.822 4.320 0.007 0.000 0.214 147 A C 2.569 180.161 177.584 0.014 0.000 1.189 147 A CA 1.268 53.299 52.037 -0.010 0.000 0.615 147 A CB -1.536 17.424 19.000 -0.067 0.000 0.830 147 A HN 0.867 nan 8.150 nan 0.000 0.443 148 A N -1.113 121.708 122.820 0.001 0.000 1.940 148 A HA -0.184 4.140 4.320 0.007 0.000 0.219 148 A C 2.144 179.742 177.584 0.024 0.000 1.176 148 A CA 1.842 53.868 52.037 -0.018 0.000 0.631 148 A CB -0.907 18.064 19.000 -0.048 0.000 0.814 148 A HN 0.850 nan 8.150 nan 0.000 0.446 149 Y N 0.939 121.212 120.300 -0.044 0.000 2.163 149 Y HA -0.172 4.382 4.550 0.007 0.000 0.288 149 Y C 2.635 178.544 175.900 0.015 0.000 1.136 149 Y CA 1.956 60.048 58.100 -0.013 0.000 1.147 149 Y CB -0.377 38.082 38.460 -0.002 0.000 0.987 149 Y HN 0.274 nan 8.280 nan 0.000 0.509 150 S N -0.292 115.401 115.700 -0.011 0.000 2.368 150 S HA -0.173 4.301 4.470 0.007 0.000 0.224 150 S C 2.075 176.605 174.600 -0.115 0.000 1.029 150 S CA 1.333 59.476 58.200 -0.094 0.000 0.988 150 S CB -0.673 62.566 63.200 0.064 0.000 0.838 150 S HN 0.352 nan 8.310 nan 0.000 0.462 151 V N 1.018 120.881 119.914 -0.085 0.000 2.287 151 V HA -0.252 3.872 4.120 0.007 0.000 0.248 151 V C 2.475 178.472 176.094 -0.160 0.000 1.053 151 V CA 1.538 63.766 62.300 -0.120 0.000 1.027 151 V CB -0.787 30.966 31.823 -0.115 0.000 0.646 151 V HN 0.588 nan 8.190 nan 0.000 0.447 152 C N -0.845 118.369 119.300 -0.143 0.000 2.425 152 C HA -0.102 4.362 4.460 0.007 0.000 0.277 152 C C 2.733 177.645 174.990 -0.131 0.000 1.280 152 C CA 0.941 59.888 59.018 -0.119 0.000 1.744 152 C CB -0.766 26.927 27.740 -0.079 0.000 1.989 152 C HN 0.453 nan 8.230 nan 0.000 0.491 153 V N 0.979 120.770 119.914 -0.205 0.000 2.379 153 V HA -0.138 3.986 4.120 0.007 0.000 0.245 153 V C 2.645 178.681 176.094 -0.097 0.000 1.044 153 V CA 2.096 64.313 62.300 -0.138 0.000 1.036 153 V CB -1.092 30.613 31.823 -0.197 0.000 0.664 153 V HN 0.581 nan 8.190 nan 0.000 0.453 154 A N -0.077 122.668 122.820 -0.125 0.000 1.930 154 A HA -0.038 4.286 4.320 0.007 0.000 0.217 154 A C 2.405 179.863 177.584 -0.210 0.000 1.175 154 A CA 1.847 53.800 52.037 -0.140 0.000 0.627 154 A CB -0.661 18.311 19.000 -0.047 0.000 0.815 154 A HN 0.534 nan 8.150 nan 0.000 0.443 155 A N 0.052 122.717 122.820 -0.258 0.000 1.877 155 A HA 0.151 4.475 4.320 0.007 0.000 0.216 155 A C 2.529 180.019 177.584 -0.157 0.000 1.186 155 A CA 2.164 53.964 52.037 -0.394 0.000 0.620 155 A CB -1.102 17.589 19.000 -0.515 0.000 0.822 155 A HN 1.039 nan 8.150 nan 0.000 0.443 156 A N -0.383 122.409 122.820 -0.047 0.000 1.902 156 A HA -0.027 4.297 4.320 0.007 0.000 0.217 156 A C 2.208 179.807 177.584 0.025 0.000 1.181 156 A CA 1.545 53.609 52.037 0.046 0.000 0.623 156 A CB -0.604 18.436 19.000 0.067 0.000 0.818 156 A HN 0.472 nan 8.150 nan 0.000 0.443 157 L N -1.185 120.021 121.223 -0.028 0.000 2.027 157 L HA -0.145 4.199 4.340 0.007 0.000 0.206 157 L C 2.471 179.276 176.870 -0.109 0.000 1.074 157 L CA 0.605 55.409 54.840 -0.059 0.000 0.745 157 L CB -0.610 41.374 42.059 -0.124 0.000 0.898 157 L HN 0.261 nan 8.230 nan 0.000 0.433 158 L N -0.154 120.965 121.223 -0.172 0.000 1.990 158 L HA -0.244 4.100 4.340 0.007 0.000 0.213 158 L C 2.669 179.515 176.870 -0.041 0.000 1.072 158 L CA 2.157 56.899 54.840 -0.163 0.000 0.755 158 L CB -1.415 40.525 42.059 -0.197 0.000 0.889 158 L HN 0.256 nan 8.230 nan 0.000 0.432 159 T N -0.603 113.972 114.554 0.036 0.000 2.746 159 T HA -0.175 4.180 4.350 0.007 0.000 0.267 159 T C 1.930 176.677 174.700 0.079 0.000 1.039 159 T CA 1.264 63.450 62.100 0.143 0.000 1.142 159 T CB -0.395 68.644 68.868 0.285 0.000 0.866 159 T HN 0.438 nan 8.240 nan 0.000 0.444 160 A N 0.757 123.608 122.820 0.052 0.000 1.858 160 A HA -0.127 4.197 4.320 0.007 0.000 0.216 160 A C 2.436 180.030 177.584 0.016 0.000 1.190 160 A CA 1.456 53.517 52.037 0.041 0.000 0.617 160 A CB -1.177 17.851 19.000 0.047 0.000 0.827 160 A HN 0.623 nan 8.150 nan 0.000 0.443 161 C N 0.101 119.391 119.300 -0.017 0.000 2.546 161 C HA 0.222 4.686 4.460 0.007 0.000 0.275 161 C C 0.699 175.676 174.990 -0.021 0.000 1.393 161 C CA 0.185 59.180 59.018 -0.037 0.000 1.703 161 C CB -2.127 25.558 27.740 -0.092 0.000 1.710 161 C HN 0.696 nan 8.230 nan 0.000 0.581 162 E N 0.096 120.299 120.200 0.005 0.000 2.494 162 E HA -0.245 4.109 4.350 0.007 0.000 0.249 162 E C 0.677 177.289 176.600 0.019 0.000 1.184 162 E CA 0.304 56.718 56.400 0.024 0.000 0.727 162 E CB -0.652 29.060 29.700 0.021 0.000 1.281 162 E HN 0.680 nan 8.360 nan 0.000 0.405 163 E N -0.207 119.993 120.200 -0.001 0.000 2.427 163 E HA 0.039 4.393 4.350 0.007 0.000 0.196 163 E C 0.592 177.214 176.600 0.035 0.000 1.028 163 E CA 0.424 56.825 56.400 0.001 0.000 0.864 163 E CB 0.705 30.377 29.700 -0.047 0.000 0.813 163 E HN 0.152 nan 8.360 nan 0.000 0.514 164 V N 0.627 120.576 119.914 0.058 0.000 3.078 164 V HA 0.181 4.306 4.120 0.007 0.000 0.311 164 V C -0.119 176.082 176.094 0.178 0.000 1.138 164 V CA -0.644 61.725 62.300 0.115 0.000 1.007 164 V CB 2.171 34.035 31.823 0.069 0.000 1.045 164 V HN 0.217 nan 8.190 nan 0.000 0.432 165 T N 1.416 116.097 114.554 0.211 0.000 2.802 165 T HA 0.169 4.523 4.350 0.007 0.000 0.305 165 T C 0.011 174.788 174.700 0.129 0.000 1.053 165 T CA -0.164 62.019 62.100 0.139 0.000 1.058 165 T CB 0.348 69.269 68.868 0.088 0.000 0.988 165 T HN 0.675 nan 8.240 nan 0.000 0.539 166 N N 1.946 120.647 118.700 0.001 0.000 2.485 166 N HA 0.327 5.071 4.740 0.007 0.000 0.243 166 N C -1.986 173.381 175.510 -0.239 0.000 0.987 166 N CA -2.446 50.553 53.050 -0.084 0.000 0.940 166 N CB 1.363 39.832 38.487 -0.031 0.000 1.122 166 N HN 0.309 nan 8.380 nan 0.000 0.509 167 P HA -0.059 nan 4.420 nan 0.000 0.217 167 P C 0.309 177.430 177.300 -0.298 0.000 1.148 167 P CA 1.144 63.935 63.100 -0.515 0.000 0.828 167 P CB 0.337 31.493 31.700 -0.907 0.000 0.783 168 L N -0.437 120.645 121.223 -0.235 0.000 3.029 168 L HA 0.215 4.559 4.340 0.007 0.000 0.231 168 L C 1.502 178.317 176.870 -0.091 0.000 1.327 168 L CA -0.039 54.718 54.840 -0.139 0.000 1.166 168 L CB -0.218 41.777 42.059 -0.106 0.000 1.532 168 L HN -0.071 nan 8.230 nan 0.000 0.473 169 K N 0.825 121.171 120.400 -0.091 0.000 2.444 169 K HA -0.030 4.294 4.320 0.007 0.000 0.193 169 K C 0.781 177.354 176.600 -0.045 0.000 1.024 169 K CA 0.571 56.824 56.287 -0.057 0.000 1.077 169 K CB 0.456 32.924 32.500 -0.053 0.000 0.833 169 K HN 0.439 nan 8.250 nan 0.000 0.517 170 D N -0.867 119.501 120.400 -0.053 0.000 2.479 170 D HA 0.024 4.668 4.640 0.007 0.000 0.218 170 D C 0.041 176.321 176.300 -0.034 0.000 1.177 170 D CA -0.304 53.672 54.000 -0.040 0.000 0.830 170 D CB 0.346 41.119 40.800 -0.044 0.000 1.014 170 D HN -0.092 nan 8.370 nan 0.000 0.503 171 R N 0.309 120.787 120.500 -0.036 0.000 3.946 171 R HA -0.137 4.207 4.340 0.007 0.000 0.329 171 R C 0.949 177.234 176.300 -0.025 0.000 1.209 171 R CA 0.717 56.801 56.100 -0.026 0.000 0.909 171 R CB -2.261 28.030 30.300 -0.016 0.000 1.355 171 R HN 0.468 nan 8.270 nan 0.000 0.539 172 G N -1.575 107.203 108.800 -0.038 0.000 2.593 172 G HA2 0.095 4.059 3.960 0.007 0.000 0.279 172 G HA3 0.095 4.059 3.960 0.007 0.000 0.279 172 G C 0.930 175.817 174.900 -0.023 0.000 1.329 172 G CA 0.200 45.280 45.100 -0.033 0.000 1.036 172 G HN 0.247 nan 8.290 nan 0.000 0.555 173 S N -1.525 114.167 115.700 -0.014 0.000 2.324 173 S HA 0.146 4.620 4.470 0.007 0.000 0.210 173 S C 0.698 175.307 174.600 0.014 0.000 1.027 173 S CA 0.669 58.875 58.200 0.011 0.000 0.945 173 S CB -0.249 62.964 63.200 0.022 0.000 0.908 173 S HN 0.463 nan 8.310 nan 0.000 0.496 174 I N 0.516 121.080 120.570 -0.009 0.000 2.608 174 I HA 0.737 4.911 4.170 0.007 0.000 0.295 174 I C -0.143 175.899 176.117 -0.125 0.000 1.049 174 I CA -0.399 60.869 61.300 -0.052 0.000 1.063 174 I CB 1.402 39.415 38.000 0.022 0.000 1.248 174 I HN 0.319 nan 8.210 nan 0.000 0.424 175 G N 3.319 111.980 108.800 -0.232 0.000 2.694 175 G HA2 0.694 4.658 3.960 0.007 0.000 0.290 175 G HA3 0.694 4.658 3.960 0.007 0.000 0.290 175 G C -1.920 172.758 174.900 -0.370 0.000 1.386 175 G CA -0.513 44.424 45.100 -0.273 0.000 0.872 175 G HN 0.711 nan 8.290 nan 0.000 0.475 176 S N -1.109 114.387 115.700 -0.339 0.000 2.627 176 S HA 0.716 5.190 4.470 0.007 0.000 0.283 176 S C -1.254 173.182 174.600 -0.273 0.000 1.127 176 S CA -0.743 57.298 58.200 -0.264 0.000 0.863 176 S CB 1.099 64.281 63.200 -0.031 0.000 1.121 176 S HN 0.482 nan 8.310 nan 0.000 0.479 177 W N 2.646 123.898 121.300 -0.080 0.000 2.303 177 W HA 0.349 5.013 4.660 0.006 0.000 0.334 177 W C -2.186 174.306 176.519 -0.045 0.000 1.197 177 W CA -1.740 55.567 57.345 -0.065 0.000 1.262 177 W CB 0.487 29.895 29.460 -0.087 0.000 1.153 177 W HN 0.534 nan 8.180 nan 0.000 0.596 178 P HA 0.007 nan 4.420 nan 0.000 0.274 178 P C 0.518 177.910 177.300 0.153 0.000 1.237 178 P CA 0.128 63.310 63.100 0.136 0.000 0.793 178 P CB 1.287 33.048 31.700 0.102 0.000 0.977 179 E N 2.117 122.415 120.200 0.163 0.000 2.113 179 E HA -0.292 4.062 4.350 0.007 0.000 0.210 179 E C 1.662 178.378 176.600 0.194 0.000 1.040 179 E CA 2.339 58.874 56.400 0.225 0.000 0.847 179 E CB -0.483 29.345 29.700 0.213 0.000 0.755 179 E HN 0.518 nan 8.360 nan 0.000 0.459 180 E N 0.203 120.486 120.200 0.138 0.000 2.268 180 E HA -0.197 4.157 4.350 0.007 0.000 0.195 180 E C 1.296 177.949 176.600 0.088 0.000 0.995 180 E CA 1.468 57.934 56.400 0.111 0.000 0.836 180 E CB -0.363 29.388 29.700 0.084 0.000 0.763 180 E HN 0.352 nan 8.360 nan 0.000 0.491 181 D N 0.962 121.417 120.400 0.092 0.000 2.137 181 D HA 0.042 4.686 4.640 0.007 0.000 0.202 181 D C 2.276 178.533 176.300 -0.071 0.000 0.970 181 D CA 0.636 54.673 54.000 0.061 0.000 0.837 181 D CB -0.170 40.747 40.800 0.194 0.000 0.981 181 D HN 0.166 nan 8.370 nan 0.000 0.475 182 L N 0.704 121.871 121.223 -0.092 0.000 2.046 182 L HA -0.154 4.190 4.340 0.007 0.000 0.208 182 L C 2.291 178.925 176.870 -0.392 0.000 1.077 182 L CA 1.124 55.739 54.840 -0.374 0.000 0.747 182 L CB -0.287 41.447 42.059 -0.541 0.000 0.896 182 L HN -0.010 nan 8.230 nan 0.000 0.432 183 K N -0.367 120.006 120.400 -0.044 0.000 2.152 183 K HA -0.139 4.185 4.320 0.007 0.000 0.206 183 K C 2.241 178.852 176.600 0.019 0.000 1.048 183 K CA 1.619 57.994 56.287 0.147 0.000 0.933 183 K CB -0.149 32.495 32.500 0.241 0.000 0.721 183 K HN 0.235 nan 8.250 nan 0.000 0.447 184 S N 1.101 116.793 115.700 -0.013 0.000 2.357 184 S HA -0.039 4.436 4.470 0.007 0.000 0.221 184 S C 1.935 176.565 174.600 0.051 0.000 1.031 184 S CA 0.673 58.889 58.200 0.026 0.000 0.982 184 S CB -0.084 63.163 63.200 0.078 0.000 0.853 184 S HN 0.149 nan 8.310 nan 0.000 0.458 185 I N 2.913 123.424 120.570 -0.100 0.000 2.208 185 I HA -0.195 3.979 4.170 0.007 0.000 0.245 185 I C 2.337 178.393 176.117 -0.101 0.000 1.097 185 I CA 1.250 62.451 61.300 -0.166 0.000 1.363 185 I CB -1.281 36.442 38.000 -0.460 0.000 1.051 185 I HN 0.438 nan 8.210 nan 0.000 0.413 186 N N 1.115 119.714 118.700 -0.168 0.000 2.244 186 N HA -0.216 4.528 4.740 0.007 0.000 0.183 186 N C 1.948 177.474 175.510 0.026 0.000 1.016 186 N CA 0.899 53.901 53.050 -0.080 0.000 0.866 186 N CB 0.137 38.575 38.487 -0.082 0.000 0.980 186 N HN 0.368 nan 8.380 nan 0.000 0.430 187 K N -0.115 120.274 120.400 -0.018 0.000 2.057 187 K HA -0.145 4.179 4.320 0.007 0.000 0.206 187 K C 1.694 178.233 176.600 -0.103 0.000 1.050 187 K CA 1.141 57.366 56.287 -0.103 0.000 0.935 187 K CB -0.208 32.142 32.500 -0.249 0.000 0.715 187 K HN 0.224 nan 8.250 nan 0.000 0.439 188 W N 0.604 121.906 121.300 0.002 0.000 2.418 188 W HA 0.012 4.676 4.660 0.006 0.000 0.292 188 W C 2.356 178.888 176.519 0.022 0.000 1.213 188 W CA 0.813 58.163 57.345 0.007 0.000 1.283 188 W CB -0.118 29.310 29.460 -0.053 0.000 1.119 188 W HN 0.187 nan 8.180 nan 0.000 0.542 189 A N -0.661 122.282 122.820 0.205 0.000 1.972 189 A HA -0.279 4.045 4.320 0.007 0.000 0.219 189 A C 1.653 179.307 177.584 0.117 0.000 1.169 189 A CA 1.555 53.659 52.037 0.113 0.000 0.635 189 A CB -1.287 17.735 19.000 0.036 0.000 0.810 189 A HN 0.497 nan 8.150 nan 0.000 0.446 190 Y N 0.683 120.990 120.300 0.012 0.000 2.293 190 Y HA -0.164 4.390 4.550 0.007 0.000 0.291 190 Y C 2.357 178.249 175.900 -0.013 0.000 1.137 190 Y CA 1.794 59.885 58.100 -0.016 0.000 1.202 190 Y CB 0.104 38.540 38.460 -0.040 0.000 0.990 190 Y HN 0.358 nan 8.280 nan 0.000 0.537 191 E N -0.313 119.932 120.200 0.075 0.000 2.031 191 E HA -0.179 4.175 4.350 0.007 0.000 0.193 191 E C 2.460 179.009 176.600 -0.084 0.000 0.994 191 E CA 1.236 57.637 56.400 0.001 0.000 0.800 191 E CB -0.987 28.860 29.700 0.245 0.000 0.752 191 E HN 0.594 nan 8.360 nan 0.000 0.447 192 G N 1.725 110.562 108.800 0.061 0.000 2.450 192 G HA2 -0.261 3.703 3.960 0.007 0.000 0.220 192 G HA3 -0.261 3.703 3.960 0.007 0.000 0.220 192 G C 1.492 176.397 174.900 0.008 0.000 1.130 192 G CA 0.535 45.677 45.100 0.070 0.000 0.760 192 G HN 0.138 nan 8.290 nan 0.000 0.557 193 E N 0.448 120.604 120.200 -0.073 0.000 2.152 193 E HA -0.016 4.338 4.350 0.007 0.000 0.192 193 E C 2.739 179.241 176.600 -0.163 0.000 0.983 193 E CA 0.311 56.646 56.400 -0.109 0.000 0.818 193 E CB -0.161 29.392 29.700 -0.246 0.000 0.758 193 E HN 0.439 nan 8.360 nan 0.000 0.467 194 R N 0.529 120.843 120.500 -0.309 0.000 2.092 194 R HA -0.080 4.264 4.340 0.007 0.000 0.231 194 R C 2.523 178.715 176.300 -0.181 0.000 1.119 194 R CA 1.439 57.365 56.100 -0.289 0.000 0.970 194 R CB -0.461 29.640 30.300 -0.331 0.000 0.864 194 R HN 0.155 nan 8.270 nan 0.000 0.440 195 V N -1.052 118.751 119.914 -0.185 0.000 2.667 195 V HA -0.084 4.041 4.120 0.007 0.000 0.252 195 V C 1.918 177.966 176.094 -0.078 0.000 1.065 195 V CA 1.342 63.549 62.300 -0.156 0.000 1.083 195 V CB -0.344 31.363 31.823 -0.195 0.000 0.692 195 V HN 0.151 nan 8.190 nan 0.000 0.468 196 I N 0.010 120.563 120.570 -0.028 0.000 2.867 196 I HA 0.174 4.348 4.170 0.007 0.000 0.265 196 I C 1.967 177.984 176.117 -0.167 0.000 1.162 196 I CA 1.449 62.725 61.300 -0.040 0.000 1.471 196 I CB -0.106 37.935 38.000 0.067 0.000 1.123 196 I HN 0.338 nan 8.210 nan 0.000 0.440 197 H N -0.322 118.688 119.070 -0.101 0.000 2.986 197 H HA 0.441 5.001 4.556 0.007 0.000 0.267 197 H C 1.706 176.973 175.328 -0.103 0.000 1.072 197 H CA 0.307 56.297 56.048 -0.097 0.000 1.202 197 H CB 0.561 30.260 29.762 -0.106 0.000 1.535 197 H HN 0.282 nan 8.280 nan 0.000 0.522 198 G N 1.542 110.321 108.800 -0.035 0.000 2.826 198 G HA2 -0.465 3.499 3.960 0.007 0.000 0.235 198 G HA3 -0.465 3.499 3.960 0.007 0.000 0.235 198 G C 1.028 175.894 174.900 -0.056 0.000 1.159 198 G CA 1.211 46.275 45.100 -0.061 0.000 0.756 198 G HN 0.496 nan 8.290 nan 0.000 0.525 199 N N 1.425 120.110 118.700 -0.025 0.000 2.571 199 N HA 0.345 5.089 4.740 0.007 0.000 0.298 199 N C -2.049 173.457 175.510 -0.006 0.000 1.671 199 N CA -0.626 52.418 53.050 -0.010 0.000 0.900 199 N CB 0.690 39.183 38.487 0.010 0.000 1.365 199 N HN 0.455 nan 8.380 nan 0.000 0.493 200 P HA 0.084 nan 4.420 nan 0.000 0.269 200 P C 0.645 177.990 177.300 0.076 0.000 1.209 200 P CA 0.011 63.060 63.100 -0.084 0.000 0.776 200 P CB 1.403 32.954 31.700 -0.248 0.000 0.876 201 S N 1.043 116.771 115.700 0.048 0.000 2.414 201 S HA 0.133 4.607 4.470 0.007 0.000 0.227 201 S C 1.471 176.161 174.600 0.150 0.000 1.022 201 S CA 0.792 59.040 58.200 0.081 0.000 0.958 201 S CB -0.867 62.281 63.200 -0.087 0.000 0.797 201 S HN 0.876 nan 8.310 nan 0.000 0.493 202 G N -0.065 108.834 108.800 0.165 0.000 2.168 202 G HA2 -0.221 3.743 3.960 0.007 0.000 0.197 202 G HA3 -0.221 3.743 3.960 0.007 0.000 0.197 202 G C 0.621 175.535 174.900 0.023 0.000 0.997 202 G CA 0.124 45.340 45.100 0.193 0.000 0.658 202 G HN 0.514 nan 8.290 nan 0.000 0.513 203 V N 0.818 120.662 119.914 -0.116 0.000 2.346 203 V HA -0.016 4.108 4.120 0.007 0.000 0.244 203 V C 2.588 178.632 176.094 -0.084 0.000 1.037 203 V CA 2.471 64.672 62.300 -0.165 0.000 1.029 203 V CB -0.447 31.155 31.823 -0.368 0.000 0.663 203 V HN 0.323 nan 8.190 nan 0.000 0.454 204 D N 1.377 121.714 120.400 -0.105 0.000 2.103 204 D HA -0.204 4.440 4.640 0.007 0.000 0.190 204 D C 1.906 178.183 176.300 -0.038 0.000 0.997 204 D CA 2.089 56.036 54.000 -0.089 0.000 0.833 204 D CB -0.639 40.077 40.800 -0.141 0.000 0.961 204 D HN 0.736 nan 8.370 nan 0.000 0.447 205 N N -0.196 118.498 118.700 -0.010 0.000 2.309 205 N HA -0.064 4.680 4.740 0.007 0.000 0.182 205 N C 1.526 177.073 175.510 0.063 0.000 1.018 205 N CA 1.143 54.206 53.050 0.022 0.000 0.876 205 N CB -0.278 38.244 38.487 0.059 0.000 0.972 205 N HN -0.095 nan 8.380 nan 0.000 0.434 206 S N -0.327 115.440 115.700 0.113 0.000 2.371 206 S HA 0.010 4.484 4.470 0.007 0.000 0.224 206 S C 1.915 176.652 174.600 0.228 0.000 1.029 206 S CA 0.692 59.038 58.200 0.243 0.000 0.978 206 S CB -0.315 62.999 63.200 0.189 0.000 0.833 206 S HN 0.206 nan 8.310 nan 0.000 0.466 207 V N 1.386 121.362 119.914 0.103 0.000 2.295 207 V HA -0.150 3.974 4.120 0.007 0.000 0.246 207 V C 2.412 178.540 176.094 0.058 0.000 1.049 207 V CA 1.876 64.222 62.300 0.076 0.000 1.024 207 V CB -0.862 30.969 31.823 0.012 0.000 0.648 207 V HN 0.411 nan 8.190 nan 0.000 0.447 208 S N -0.558 115.150 115.700 0.014 0.000 2.400 208 S HA -0.189 4.285 4.470 0.007 0.000 0.232 208 S C 2.003 176.572 174.600 -0.051 0.000 1.025 208 S CA 1.962 60.147 58.200 -0.026 0.000 0.993 208 S CB -0.270 62.903 63.200 -0.045 0.000 0.808 208 S HN 0.730 nan 8.310 nan 0.000 0.478 209 T N 0.260 114.775 114.554 -0.065 0.000 2.755 209 T HA 0.000 4.354 4.350 0.007 0.000 0.251 209 T C 1.366 175.922 174.700 -0.241 0.000 1.044 209 T CA 0.483 62.441 62.100 -0.237 0.000 1.154 209 T CB -0.222 68.378 68.868 -0.446 0.000 0.866 209 T HN 0.463 nan 8.240 nan 0.000 0.416 210 W N 1.705 123.004 121.300 -0.002 0.000 2.584 210 W HA 0.298 4.962 4.660 0.007 0.000 0.264 210 W C 1.612 178.140 176.519 0.014 0.000 1.264 210 W CA 0.961 58.313 57.345 0.012 0.000 1.306 210 W CB -0.852 28.612 29.460 0.007 0.000 1.110 210 W HN 0.542 nan 8.180 nan 0.000 0.606 211 G N 0.340 109.247 108.800 0.179 0.000 2.750 211 G HA2 0.091 4.055 3.960 0.007 0.000 0.228 211 G HA3 0.091 4.055 3.960 0.007 0.000 0.228 211 G C 0.501 175.473 174.900 0.119 0.000 1.367 211 G CA 0.355 45.521 45.100 0.110 0.000 0.871 211 G HN 0.982 nan 8.290 nan 0.000 0.560 212 G N -1.081 107.767 108.800 0.079 0.000 2.527 212 G HA2 0.384 4.348 3.960 0.007 0.000 0.268 212 G HA3 0.384 4.348 3.960 0.007 0.000 0.268 212 G C 0.605 175.534 174.900 0.048 0.000 1.175 212 G CA 1.942 47.081 45.100 0.065 0.000 0.962 212 G HN 2.848 nan 8.290 nan 0.000 0.560 213 A N -1.138 121.706 122.820 0.040 0.000 2.380 213 A HA 0.877 5.201 4.320 0.007 0.000 0.315 213 A C -0.879 176.720 177.584 0.025 0.000 1.101 213 A CA -0.033 52.021 52.037 0.028 0.000 0.771 213 A CB 1.993 21.006 19.000 0.022 0.000 1.287 213 A HN 1.971 nan 8.150 nan 0.000 0.436 214 L N 0.919 122.157 121.223 0.025 0.000 2.410 214 L HA 0.566 4.910 4.340 0.007 0.000 0.270 214 L C -0.125 176.773 176.870 0.047 0.000 0.983 214 L CA -0.188 54.667 54.840 0.025 0.000 0.822 214 L CB 1.849 43.925 42.059 0.028 0.000 1.285 214 L HN 0.816 nan 8.230 nan 0.000 0.409 215 R N 2.942 123.469 120.500 0.044 0.000 2.349 215 R HA 0.453 4.797 4.340 0.007 0.000 0.299 215 R C -1.842 174.535 176.300 0.128 0.000 1.027 215 R CA -0.501 55.635 56.100 0.060 0.000 0.958 215 R CB 1.208 31.516 30.300 0.014 0.000 1.047 215 R HN 0.624 nan 8.270 nan 0.000 0.468 216 Y N 1.664 121.951 120.300 -0.021 0.000 2.441 216 Y HA 0.128 4.682 4.550 0.006 0.000 0.334 216 Y C -0.274 175.615 175.900 -0.018 0.000 1.061 216 Y CA -0.299 57.787 58.100 -0.024 0.000 1.032 216 Y CB 1.902 40.349 38.460 -0.022 0.000 1.266 216 Y HN 0.676 nan 8.280 nan 0.000 0.441 217 Q N 1.993 121.402 119.800 -0.650 0.000 2.361 217 Q HA 0.325 4.669 4.340 0.007 0.000 0.182 217 Q C -0.710 174.981 176.000 -0.515 0.000 0.650 217 Q CA 0.169 55.716 55.803 -0.428 0.000 0.842 217 Q CB 0.897 29.501 28.738 -0.223 0.000 1.211 217 Q HN 0.799 nan 8.270 nan 0.000 0.502 218 Q N -0.559 118.954 119.800 -0.479 0.000 2.805 218 Q HA 0.360 4.704 4.340 0.007 0.000 0.360 218 Q C -0.340 175.481 176.000 -0.299 0.000 0.832 218 Q CA 0.268 55.882 55.803 -0.315 0.000 1.020 218 Q CB 1.720 30.359 28.738 -0.166 0.000 1.444 218 Q HN 0.700 nan 8.270 nan 0.000 0.391 219 G N 1.054 109.570 108.800 -0.475 0.000 2.241 219 G HA2 -0.285 3.679 3.960 0.007 0.000 0.244 219 G HA3 -0.285 3.679 3.960 0.007 0.000 0.244 219 G C 0.113 174.936 174.900 -0.128 0.000 0.998 219 G CA -0.313 44.697 45.100 -0.151 0.000 0.621 219 G HN 0.274 nan 8.290 nan 0.000 0.519 220 K N 0.898 121.145 120.400 -0.255 0.000 2.248 220 K HA 0.637 4.962 4.320 0.007 0.000 0.281 220 K C 0.331 176.873 176.600 -0.096 0.000 1.054 220 K CA -0.139 56.063 56.287 -0.142 0.000 0.903 220 K CB 0.968 33.388 32.500 -0.134 0.000 1.077 220 K HN 0.280 nan 8.250 nan 0.000 0.474 221 M N 1.073 120.676 119.600 0.005 0.000 2.598 221 M HA 0.382 4.866 4.480 0.007 0.000 0.317 221 M C -0.542 175.732 176.300 -0.043 0.000 1.201 221 M CA -0.550 54.782 55.300 0.053 0.000 0.971 221 M CB 2.162 34.813 32.600 0.086 0.000 1.657 221 M HN 0.495 nan 8.290 nan 0.000 0.470 222 S N 0.067 115.738 115.700 -0.048 0.000 2.537 222 S HA 0.388 4.862 4.470 0.007 0.000 0.271 222 S C -1.301 173.247 174.600 -0.087 0.000 1.148 222 S CA -1.001 57.144 58.200 -0.091 0.000 0.868 222 S CB 1.993 65.152 63.200 -0.068 0.000 1.115 222 S HN 0.606 nan 8.310 nan 0.000 0.461 223 S N 2.056 117.678 115.700 -0.130 0.000 2.457 223 S HA 0.457 4.932 4.470 0.007 0.000 0.289 223 S C -0.245 174.320 174.600 -0.058 0.000 1.163 223 S CA -0.677 57.464 58.200 -0.098 0.000 1.078 223 S CB 0.101 63.207 63.200 -0.158 0.000 0.987 223 S HN 0.462 nan 8.310 nan 0.000 0.482 224 L N 3.744 124.952 121.223 -0.026 0.000 2.513 224 L HA 0.156 4.500 4.340 0.007 0.000 0.272 224 L C 1.519 178.381 176.870 -0.013 0.000 1.187 224 L CA 0.260 55.090 54.840 -0.016 0.000 0.895 224 L CB 0.028 42.085 42.059 -0.003 0.000 1.147 224 L HN 0.554 nan 8.230 nan 0.000 0.483 225 K N 3.196 123.586 120.400 -0.016 0.000 1.965 225 K HA 0.012 4.336 4.320 0.007 0.000 0.214 225 K C 0.330 176.933 176.600 0.004 0.000 1.046 225 K CA 1.592 57.874 56.287 -0.009 0.000 0.944 225 K CB 0.213 32.706 32.500 -0.012 0.000 0.726 225 K HN 0.474 nan 8.250 nan 0.000 0.441 226 R N 0.488 120.989 120.500 0.002 0.000 2.368 226 R HA 0.350 4.694 4.340 0.007 0.000 0.302 226 R C -0.897 175.407 176.300 0.006 0.000 1.002 226 R CA -0.788 55.316 56.100 0.008 0.000 0.929 226 R CB 1.205 31.508 30.300 0.005 0.000 1.073 226 R HN 0.132 nan 8.270 nan 0.000 0.464 227 L N 4.516 125.747 121.223 0.013 0.000 2.493 227 L HA 0.477 4.821 4.340 0.007 0.000 0.265 227 L C -2.428 174.452 176.870 0.017 0.000 0.954 227 L CA -1.943 52.904 54.840 0.011 0.000 0.844 227 L CB 2.299 44.369 42.059 0.019 0.000 1.302 227 L HN 0.564 nan 8.230 nan 0.000 0.405 228 P HA 0.343 nan 4.420 nan 0.000 0.279 228 P C -0.956 176.373 177.300 0.048 0.000 1.282 228 P CA -0.612 62.503 63.100 0.025 0.000 0.788 228 P CB 0.943 32.641 31.700 -0.002 0.000 1.139 229 A N 0.991 123.859 122.820 0.080 0.000 2.309 229 A HA 0.503 4.827 4.320 0.007 0.000 0.290 229 A C -0.083 177.575 177.584 0.123 0.000 1.206 229 A CA -0.492 51.599 52.037 0.090 0.000 0.850 229 A CB -0.648 18.406 19.000 0.090 0.000 1.118 229 A HN 0.442 nan 8.150 nan 0.000 0.523 230 L N 3.158 124.440 121.223 0.097 0.000 2.325 230 L HA 0.372 4.716 4.340 0.007 0.000 0.281 230 L C -0.256 176.671 176.870 0.095 0.000 1.004 230 L CA -0.577 54.332 54.840 0.115 0.000 0.823 230 L CB 1.744 43.847 42.059 0.074 0.000 1.236 230 L HN 0.628 nan 8.230 nan 0.000 0.415 231 Q N 4.926 124.792 119.800 0.110 0.000 2.290 231 Q HA 0.626 4.970 4.340 0.007 0.000 0.259 231 Q C -0.529 175.519 176.000 0.081 0.000 0.941 231 Q CA -0.302 55.550 55.803 0.083 0.000 0.912 231 Q CB 2.906 31.686 28.738 0.070 0.000 1.244 231 Q HN 0.681 nan 8.270 nan 0.000 0.441 232 I N -1.335 119.276 120.570 0.069 0.000 3.457 232 I HA 0.652 4.826 4.170 0.007 0.000 0.307 232 I C -1.390 174.770 176.117 0.071 0.000 1.138 232 I CA -1.403 59.936 61.300 0.065 0.000 0.974 232 I CB 1.678 39.707 38.000 0.048 0.000 1.324 232 I HN 0.277 nan 8.210 nan 0.000 0.485 233 L N 2.332 123.596 121.223 0.070 0.000 2.372 233 L HA 0.554 4.898 4.340 0.007 0.000 0.274 233 L C -1.172 175.758 176.870 0.099 0.000 0.988 233 L CA -0.468 54.425 54.840 0.087 0.000 0.833 233 L CB 1.566 43.662 42.059 0.061 0.000 1.236 233 L HN 0.587 nan 8.230 nan 0.000 0.410 234 L N 4.206 125.526 121.223 0.162 0.000 2.265 234 L HA 0.647 4.991 4.340 0.007 0.000 0.288 234 L C -0.406 176.628 176.870 0.274 0.000 1.058 234 L CA 0.583 55.530 54.840 0.178 0.000 0.809 234 L CB 1.304 43.457 42.059 0.156 0.000 1.179 234 L HN 0.635 nan 8.230 nan 0.000 0.429 235 T N 4.069 118.712 114.554 0.149 0.000 2.812 235 T HA 0.334 4.688 4.350 0.007 0.000 0.282 235 T C -0.712 174.008 174.700 0.034 0.000 0.990 235 T CA -0.468 61.690 62.100 0.096 0.000 0.960 235 T CB 0.908 69.764 68.868 -0.020 0.000 0.948 235 T HN 0.522 nan 8.240 nan 0.000 0.438 236 N N 1.808 120.570 118.700 0.104 0.000 2.501 236 N HA 0.188 4.932 4.740 0.007 0.000 0.245 236 N C 1.326 176.752 175.510 -0.139 0.000 0.974 236 N CA -0.493 52.583 53.050 0.044 0.000 0.941 236 N CB 1.105 39.756 38.487 0.273 0.000 1.122 236 N HN 0.633 nan 8.380 nan 0.000 0.507 237 T N 0.509 114.833 114.554 -0.383 0.000 3.098 237 T HA -0.065 4.289 4.350 0.007 0.000 0.266 237 T C 0.730 175.392 174.700 -0.063 0.000 1.145 237 T CA 0.553 62.319 62.100 -0.557 0.000 1.092 237 T CB -0.399 68.079 68.868 -0.650 0.000 0.908 237 T HN 0.713 nan 8.240 nan 0.000 0.526 238 K N -0.368 120.015 120.400 -0.029 0.000 3.185 238 K HA -0.144 4.180 4.320 0.007 0.000 0.298 238 K C -0.372 176.231 176.600 0.006 0.000 1.178 238 K CA 0.574 56.877 56.287 0.026 0.000 0.882 238 K CB -2.118 30.429 32.500 0.079 0.000 1.218 238 K HN 0.419 nan 8.250 nan 0.000 0.454 239 V N 2.620 122.504 119.914 -0.050 0.000 2.439 239 V HA 0.098 4.222 4.120 0.007 0.000 0.271 239 V C -1.022 175.036 176.094 -0.060 0.000 1.040 239 V CA -1.087 61.170 62.300 -0.070 0.000 1.002 239 V CB 0.397 32.081 31.823 -0.231 0.000 1.000 239 V HN 0.090 nan 8.190 nan 0.000 0.477 240 P HA 0.352 nan 4.420 nan 0.000 0.271 240 P C -0.630 176.671 177.300 0.001 0.000 1.244 240 P CA -0.353 62.746 63.100 -0.002 0.000 0.793 240 P CB 0.755 32.464 31.700 0.015 0.000 0.984 241 R N -1.935 118.571 120.500 0.011 0.000 2.753 241 R HA 0.525 4.869 4.340 0.007 0.000 0.272 241 R C -1.581 174.736 176.300 0.028 0.000 1.034 241 R CA -0.954 55.163 56.100 0.027 0.000 0.869 241 R CB 0.145 30.456 30.300 0.019 0.000 1.264 241 R HN 0.324 nan 8.270 nan 0.000 0.481 242 S N 0.237 115.961 115.700 0.041 0.000 2.438 242 S HA 0.237 4.711 4.470 0.007 0.000 0.316 242 S C 0.333 174.962 174.600 0.049 0.000 1.084 242 S CA -0.442 57.781 58.200 0.037 0.000 1.107 242 S CB 1.484 64.707 63.200 0.037 0.000 0.981 242 S HN 0.577 nan 8.310 nan 0.000 0.466 243 T N 4.938 119.515 114.554 0.039 0.000 2.701 243 T HA -0.072 4.282 4.350 0.007 0.000 0.263 243 T C 1.970 176.708 174.700 0.063 0.000 1.040 243 T CA 0.899 63.027 62.100 0.048 0.000 1.147 243 T CB -0.206 68.674 68.868 0.019 0.000 0.865 243 T HN 0.542 nan 8.240 nan 0.000 0.426 244 K N 1.422 121.849 120.400 0.045 0.000 2.074 244 K HA -0.105 4.219 4.320 0.007 0.000 0.209 244 K C 2.427 179.062 176.600 0.060 0.000 1.048 244 K CA 1.641 57.955 56.287 0.046 0.000 0.926 244 K CB -0.609 31.909 32.500 0.030 0.000 0.713 244 K HN 0.330 nan 8.250 nan 0.000 0.444 245 A N 1.409 124.263 122.820 0.057 0.000 1.877 245 A HA -0.154 4.170 4.320 0.007 0.000 0.216 245 A C 2.172 179.801 177.584 0.075 0.000 1.186 245 A CA 1.190 53.262 52.037 0.058 0.000 0.620 245 A CB -0.453 18.578 19.000 0.052 0.000 0.822 245 A HN 0.228 nan 8.150 nan 0.000 0.443 246 L N -0.190 121.094 121.223 0.101 0.000 1.994 246 L HA -0.141 4.203 4.340 0.007 0.000 0.208 246 L C 2.716 179.675 176.870 0.147 0.000 1.071 246 L CA 1.561 56.472 54.840 0.119 0.000 0.745 246 L CB -1.606 40.567 42.059 0.190 0.000 0.892 246 L HN 0.239 nan 8.230 nan 0.000 0.431 247 V N 0.287 120.344 119.914 0.238 0.000 2.332 247 V HA -0.305 3.819 4.120 0.007 0.000 0.248 247 V C 2.825 179.012 176.094 0.155 0.000 1.055 247 V CA 1.637 64.087 62.300 0.249 0.000 1.038 247 V CB -1.098 30.827 31.823 0.169 0.000 0.651 247 V HN 0.490 nan 8.190 nan 0.000 0.450 248 A N 0.468 123.351 122.820 0.106 0.000 1.877 248 A HA -0.098 4.226 4.320 0.007 0.000 0.216 248 A C 2.455 180.078 177.584 0.066 0.000 1.186 248 A CA 1.994 54.078 52.037 0.078 0.000 0.620 248 A CB -1.320 17.714 19.000 0.056 0.000 0.822 248 A HN 0.528 nan 8.150 nan 0.000 0.443 249 G N -0.387 108.446 108.800 0.055 0.000 2.491 249 G HA2 -0.196 3.768 3.960 0.007 0.000 0.218 249 G HA3 -0.196 3.768 3.960 0.007 0.000 0.218 249 G C 1.539 176.458 174.900 0.031 0.000 1.180 249 G CA 1.425 46.546 45.100 0.034 0.000 0.774 249 G HN 0.339 nan 8.290 nan 0.000 0.562 250 V N 1.155 121.087 119.914 0.030 0.000 2.332 250 V HA -0.209 3.915 4.120 0.007 0.000 0.248 250 V C 2.808 178.942 176.094 0.067 0.000 1.055 250 V CA 2.328 64.650 62.300 0.035 0.000 1.038 250 V CB -0.520 31.338 31.823 0.058 0.000 0.651 250 V HN 0.433 nan 8.190 nan 0.000 0.450 251 R N 0.496 121.069 120.500 0.121 0.000 2.091 251 R HA -0.174 4.170 4.340 0.007 0.000 0.238 251 R C 2.526 178.846 176.300 0.033 0.000 1.136 251 R CA 2.225 58.393 56.100 0.113 0.000 0.959 251 R CB -0.891 29.489 30.300 0.134 0.000 0.856 251 R HN 0.471 nan 8.270 nan 0.000 0.437 252 S N -0.237 115.477 115.700 0.025 0.000 2.338 252 S HA -0.143 4.331 4.470 0.007 0.000 0.218 252 S C 2.039 176.622 174.600 -0.029 0.000 1.032 252 S CA 1.301 59.496 58.200 -0.008 0.000 0.999 252 S CB -0.401 62.797 63.200 -0.003 0.000 0.905 252 S HN 0.514 nan 8.310 nan 0.000 0.439 253 R N 0.111 120.615 120.500 0.008 0.000 2.139 253 R HA -0.126 4.218 4.340 0.007 0.000 0.243 253 R C 2.262 178.590 176.300 0.046 0.000 1.145 253 R CA 1.655 57.790 56.100 0.058 0.000 0.976 253 R CB -0.485 29.879 30.300 0.108 0.000 0.866 253 R HN 0.484 nan 8.270 nan 0.000 0.449 254 L N 0.543 121.760 121.223 -0.011 0.000 2.093 254 L HA -0.042 4.302 4.340 0.007 0.000 0.208 254 L C 1.874 178.711 176.870 -0.054 0.000 1.085 254 L CA 1.604 56.412 54.840 -0.053 0.000 0.755 254 L CB -0.156 41.806 42.059 -0.161 0.000 0.904 254 L HN 0.229 nan 8.230 nan 0.000 0.435 255 I N -0.663 119.868 120.570 -0.066 0.000 2.286 255 I HA -0.243 3.931 4.170 0.007 0.000 0.245 255 I C 2.521 178.557 176.117 -0.135 0.000 1.104 255 I CA 1.214 62.468 61.300 -0.077 0.000 1.397 255 I CB -0.310 37.652 38.000 -0.063 0.000 1.072 255 I HN 0.261 nan 8.210 nan 0.000 0.417 256 K N 1.042 121.310 120.400 -0.219 0.000 2.026 256 K HA -0.112 4.213 4.320 0.007 0.000 0.208 256 K C 0.069 176.298 176.600 -0.618 0.000 1.048 256 K CA 1.461 57.455 56.287 -0.488 0.000 0.929 256 K CB 0.110 32.200 32.500 -0.685 0.000 0.713 256 K HN 0.114 nan 8.250 nan 0.000 0.439 257 F N 1.130 121.061 119.950 -0.031 0.000 2.471 257 F HA 0.288 4.819 4.527 0.007 0.000 0.318 257 F C -1.844 173.931 175.800 -0.041 0.000 1.308 257 F CA -2.552 55.428 58.000 -0.033 0.000 1.162 257 F CB 1.386 40.366 39.000 -0.033 0.000 1.383 257 F HN 0.034 nan 8.300 nan 0.000 0.552 258 P HA -0.212 nan 4.420 nan 0.000 0.215 258 P C 0.822 178.142 177.300 0.033 0.000 1.157 258 P CA 1.819 64.937 63.100 0.030 0.000 0.874 258 P CB 0.466 32.167 31.700 0.003 0.000 0.790 259 E N -1.024 119.204 120.200 0.047 0.000 2.358 259 E HA -0.033 4.321 4.350 0.007 0.000 0.195 259 E C 1.919 178.528 176.600 0.015 0.000 1.010 259 E CA 0.546 56.962 56.400 0.025 0.000 0.856 259 E CB -0.612 29.103 29.700 0.024 0.000 0.795 259 E HN 0.264 nan 8.360 nan 0.000 0.504 260 I N -0.120 120.471 120.570 0.035 0.000 2.494 260 I HA -0.113 4.061 4.170 0.007 0.000 0.250 260 I C 1.883 177.986 176.117 -0.023 0.000 1.112 260 I CA 0.939 62.231 61.300 -0.013 0.000 1.438 260 I CB -0.073 37.893 38.000 -0.056 0.000 1.111 260 I HN 0.123 nan 8.210 nan 0.000 0.431 261 M N 0.046 119.653 119.600 0.012 0.000 2.236 261 M HA 0.071 4.555 4.480 0.007 0.000 0.266 261 M C 2.505 178.783 176.300 -0.037 0.000 1.070 261 M CA 1.315 56.607 55.300 -0.014 0.000 1.137 261 M CB -1.253 31.351 32.600 0.006 0.000 1.378 261 M HN 0.268 nan 8.290 nan 0.000 0.426 262 A N 1.522 124.325 122.820 -0.028 0.000 1.851 262 A HA -0.122 4.203 4.320 0.007 0.000 0.216 262 A C -0.291 177.278 177.584 -0.024 0.000 1.195 262 A CA 1.671 53.690 52.037 -0.029 0.000 0.622 262 A CB -2.131 16.858 19.000 -0.018 0.000 0.831 262 A HN 0.305 nan 8.150 nan 0.000 0.444 263 P HA -0.111 nan 4.420 nan 0.000 0.218 263 P C 1.557 178.826 177.300 -0.051 0.000 1.149 263 P CA 0.727 63.809 63.100 -0.031 0.000 0.817 263 P CB -0.044 31.636 31.700 -0.035 0.000 0.785 264 L N -0.862 120.315 121.223 -0.078 0.000 2.027 264 L HA -0.097 4.247 4.340 0.007 0.000 0.206 264 L C 2.147 178.981 176.870 -0.059 0.000 1.074 264 L CA 1.752 56.508 54.840 -0.139 0.000 0.745 264 L CB -1.281 40.689 42.059 -0.148 0.000 0.898 264 L HN -0.133 nan 8.230 nan 0.000 0.433 265 L N -1.264 119.951 121.223 -0.013 0.000 2.131 265 L HA -0.184 4.161 4.340 0.007 0.000 0.210 265 L C 2.243 179.143 176.870 0.050 0.000 1.092 265 L CA 1.472 56.338 54.840 0.042 0.000 0.759 265 L CB -0.928 41.156 42.059 0.042 0.000 0.903 265 L HN 0.281 nan 8.230 nan 0.000 0.435 266 T N -1.596 112.973 114.554 0.024 0.000 2.904 266 T HA -0.149 4.205 4.350 0.007 0.000 0.267 266 T C 2.163 176.887 174.700 0.040 0.000 1.059 266 T CA 1.480 63.596 62.100 0.026 0.000 1.137 266 T CB 0.051 68.925 68.868 0.011 0.000 0.879 266 T HN 0.234 nan 8.240 nan 0.000 0.467 267 S N 0.591 116.318 115.700 0.045 0.000 2.371 267 S HA 0.017 4.491 4.470 0.007 0.000 0.224 267 S C 1.990 176.693 174.600 0.172 0.000 1.029 267 S CA 0.673 58.934 58.200 0.101 0.000 0.978 267 S CB -0.366 62.877 63.200 0.071 0.000 0.833 267 S HN 0.460 nan 8.310 nan 0.000 0.466 268 I N 1.321 122.009 120.570 0.197 0.000 2.252 268 I HA -0.146 4.028 4.170 0.007 0.000 0.245 268 I C 2.300 178.471 176.117 0.090 0.000 1.102 268 I CA 1.606 63.020 61.300 0.189 0.000 1.385 268 I CB -0.490 37.629 38.000 0.198 0.000 1.064 268 I HN 0.335 nan 8.210 nan 0.000 0.414 269 D N 1.226 121.671 120.400 0.076 0.000 2.123 269 D HA -0.211 4.433 4.640 0.007 0.000 0.196 269 D C 2.164 178.474 176.300 0.017 0.000 0.992 269 D CA 1.565 55.592 54.000 0.046 0.000 0.833 269 D CB 0.081 40.906 40.800 0.041 0.000 0.954 269 D HN 0.318 nan 8.370 nan 0.000 0.455 270 A N -0.238 122.593 122.820 0.018 0.000 1.969 270 A HA -0.066 4.258 4.320 0.007 0.000 0.218 270 A C 2.332 179.889 177.584 -0.045 0.000 1.169 270 A CA 0.882 52.916 52.037 -0.005 0.000 0.635 270 A CB -0.642 18.363 19.000 0.009 0.000 0.810 270 A HN 0.387 nan 8.150 nan 0.000 0.445 271 I N -0.360 120.171 120.570 -0.065 0.000 2.202 271 I HA -0.214 3.960 4.170 0.007 0.000 0.242 271 I C 2.678 178.638 176.117 -0.262 0.000 1.091 271 I CA 1.430 62.615 61.300 -0.192 0.000 1.368 271 I CB -0.261 37.592 38.000 -0.245 0.000 1.058 271 I HN 0.226 nan 8.210 nan 0.000 0.410 272 S N 0.769 116.380 115.700 -0.148 0.000 2.370 272 S HA -0.161 4.313 4.470 0.007 0.000 0.226 272 S C 1.896 176.464 174.600 -0.053 0.000 1.033 272 S CA 1.187 59.347 58.200 -0.066 0.000 1.011 272 S CB -0.331 62.891 63.200 0.035 0.000 0.852 272 S HN 0.186 nan 8.310 nan 0.000 0.457 273 L N 1.766 122.962 121.223 -0.045 0.000 1.976 273 L HA -0.077 4.267 4.340 0.007 0.000 0.209 273 L C 2.568 179.409 176.870 -0.048 0.000 1.071 273 L CA 1.852 56.671 54.840 -0.035 0.000 0.746 273 L CB -1.376 40.667 42.059 -0.026 0.000 0.890 273 L HN 0.235 nan 8.230 nan 0.000 0.432 274 E N -0.776 119.384 120.200 -0.067 0.000 2.048 274 E HA -0.287 4.067 4.350 0.007 0.000 0.202 274 E C 2.475 179.031 176.600 -0.075 0.000 1.021 274 E CA 2.091 58.449 56.400 -0.070 0.000 0.825 274 E CB -1.004 28.644 29.700 -0.086 0.000 0.756 274 E HN 0.511 nan 8.360 nan 0.000 0.454 275 C N 0.933 120.168 119.300 -0.109 0.000 2.376 275 C HA -0.228 4.236 4.460 0.007 0.000 0.275 275 C C 2.726 177.699 174.990 -0.028 0.000 1.200 275 C CA 2.033 61.008 59.018 -0.072 0.000 1.756 275 C CB -1.411 26.291 27.740 -0.063 0.000 2.050 275 C HN 0.751 nan 8.230 nan 0.000 0.460 276 E N 0.256 120.445 120.200 -0.019 0.000 2.097 276 E HA -0.333 4.021 4.350 0.007 0.000 0.196 276 E C 2.408 178.996 176.600 -0.020 0.000 1.000 276 E CA 1.889 58.283 56.400 -0.009 0.000 0.804 276 E CB -0.470 29.226 29.700 -0.007 0.000 0.740 276 E HN 0.756 nan 8.360 nan 0.000 0.454 277 R N 0.125 120.608 120.500 -0.028 0.000 2.066 277 R HA -0.110 4.234 4.340 0.007 0.000 0.232 277 R C 2.280 178.560 176.300 -0.033 0.000 1.131 277 R CA 1.584 57.667 56.100 -0.028 0.000 0.955 277 R CB -0.290 29.993 30.300 -0.029 0.000 0.851 277 R HN 0.147 nan 8.270 nan 0.000 0.432 278 V N 1.548 121.436 119.914 -0.042 0.000 2.295 278 V HA -0.248 3.876 4.120 0.007 0.000 0.246 278 V C 2.456 178.514 176.094 -0.061 0.000 1.049 278 V CA 1.782 64.050 62.300 -0.054 0.000 1.024 278 V CB -0.472 31.311 31.823 -0.067 0.000 0.648 278 V HN 0.354 nan 8.190 nan 0.000 0.447 279 L N 0.447 121.637 121.223 -0.054 0.000 2.043 279 L HA -0.172 4.172 4.340 0.007 0.000 0.212 279 L C 2.622 179.469 176.870 -0.039 0.000 1.075 279 L CA 1.949 56.757 54.840 -0.054 0.000 0.752 279 L CB -1.181 40.861 42.059 -0.029 0.000 0.891 279 L HN 0.503 nan 8.230 nan 0.000 0.432 280 G N -0.770 108.013 108.800 -0.028 0.000 2.448 280 G HA2 -0.218 3.746 3.960 0.007 0.000 0.219 280 G HA3 -0.218 3.746 3.960 0.007 0.000 0.219 280 G C 1.388 176.276 174.900 -0.020 0.000 1.127 280 G CA 0.450 45.538 45.100 -0.020 0.000 0.766 280 G HN 0.448 nan 8.290 nan 0.000 0.552 281 E N -0.565 119.619 120.200 -0.027 0.000 2.442 281 E HA 0.156 4.510 4.350 0.007 0.000 0.195 281 E C 2.310 178.896 176.600 -0.023 0.000 1.030 281 E CA 0.082 56.469 56.400 -0.022 0.000 0.869 281 E CB 0.042 29.727 29.700 -0.024 0.000 0.857 281 E HN 0.449 nan 8.360 nan 0.000 0.505 282 M N -0.102 119.474 119.600 -0.039 0.000 2.435 282 M HA 0.101 4.585 4.480 0.007 0.000 0.265 282 M C 2.327 178.621 176.300 -0.011 0.000 1.104 282 M CA 0.461 55.736 55.300 -0.043 0.000 1.140 282 M CB 0.193 32.725 32.600 -0.113 0.000 1.372 282 M HN 0.063 nan 8.290 nan 0.000 0.456 283 A N 0.926 123.740 122.820 -0.010 0.000 2.076 283 A HA -0.029 4.295 4.320 0.007 0.000 0.220 283 A C 2.157 179.749 177.584 0.014 0.000 1.160 283 A CA 1.842 53.883 52.037 0.006 0.000 0.653 283 A CB -0.648 18.355 19.000 0.004 0.000 0.801 283 A HN 0.474 nan 8.150 nan 0.000 0.455 284 A N -0.175 122.651 122.820 0.010 0.000 1.909 284 A HA 0.560 4.884 4.320 0.007 0.000 0.215 284 A C 1.268 178.866 177.584 0.023 0.000 1.392 284 A CA 1.094 53.139 52.037 0.014 0.000 0.599 284 A CB -0.740 18.266 19.000 0.009 0.000 1.029 284 A HN 1.382 nan 8.150 nan 0.000 0.480 285 A N -0.199 122.637 122.820 0.026 0.000 2.363 285 A HA 0.626 4.951 4.320 0.007 0.000 0.296 285 A C -2.837 174.779 177.584 0.053 0.000 1.237 285 A CA -1.405 50.655 52.037 0.038 0.000 0.773 285 A CB 0.346 19.365 19.000 0.032 0.000 1.153 285 A HN 0.199 nan 8.150 nan 0.000 0.473 286 P HA 0.124 nan 4.420 nan 0.000 0.245 286 P C 0.316 177.725 177.300 0.181 0.000 1.670 286 P CA 0.140 63.328 63.100 0.147 0.000 1.146 286 P CB -0.480 31.361 31.700 0.235 0.000 1.954 287 V N 0.844 120.830 119.914 0.119 0.000 2.763 287 V HA 0.089 4.213 4.120 0.007 0.000 0.306 287 V C -1.331 174.874 176.094 0.186 0.000 1.059 287 V CA -1.214 61.153 62.300 0.112 0.000 1.138 287 V CB 0.164 32.028 31.823 0.067 0.000 0.940 287 V HN 0.175 nan 8.190 nan 0.000 0.489 288 P HA -0.120 nan 4.420 nan 0.000 0.217 288 P C 1.451 178.863 177.300 0.187 0.000 1.148 288 P CA 1.626 64.824 63.100 0.165 0.000 0.828 288 P CB 0.130 31.866 31.700 0.061 0.000 0.783 289 E N -0.566 119.704 120.200 0.117 0.000 2.265 289 E HA -0.197 4.157 4.350 0.007 0.000 0.196 289 E C 1.968 178.612 176.600 0.074 0.000 0.996 289 E CA 0.742 57.191 56.400 0.082 0.000 0.832 289 E CB -0.359 29.371 29.700 0.049 0.000 0.756 289 E HN 0.468 nan 8.360 nan 0.000 0.491 290 Q N -0.587 119.259 119.800 0.076 0.000 2.297 290 Q HA -0.105 4.239 4.340 0.007 0.000 0.204 290 Q C 1.161 177.113 176.000 -0.080 0.000 0.962 290 Q CA 0.748 56.540 55.803 -0.018 0.000 0.879 290 Q CB 0.109 28.807 28.738 -0.067 0.000 0.947 290 Q HN 0.399 nan 8.270 nan 0.000 0.462 291 Y N -0.324 119.977 120.300 0.001 0.000 2.457 291 Y HA -0.112 4.440 4.550 0.004 0.000 0.292 291 Y C 1.865 177.751 175.900 -0.023 0.000 1.125 291 Y CA 0.493 58.593 58.100 -0.000 0.000 1.254 291 Y CB 0.246 38.713 38.460 0.013 0.000 1.012 291 Y HN 0.110 nan 8.280 nan 0.000 0.555 292 L N -1.216 120.070 121.223 0.105 0.000 2.156 292 L HA -0.150 4.194 4.340 0.007 0.000 0.208 292 L C 2.188 179.039 176.870 -0.033 0.000 1.095 292 L CA 1.121 55.976 54.840 0.025 0.000 0.770 292 L CB -1.132 40.949 42.059 0.036 0.000 0.914 292 L HN 0.150 nan 8.230 nan 0.000 0.439 293 V N -0.245 119.652 119.914 -0.028 0.000 2.358 293 V HA -0.265 3.859 4.120 0.007 0.000 0.246 293 V C 2.550 178.607 176.094 -0.062 0.000 1.047 293 V CA 1.094 63.365 62.300 -0.048 0.000 1.035 293 V CB -0.304 31.489 31.823 -0.049 0.000 0.658 293 V HN 0.233 nan 8.190 nan 0.000 0.452 294 L N -0.057 121.129 121.223 -0.062 0.000 2.017 294 L HA -0.153 4.191 4.340 0.007 0.000 0.208 294 L C 2.460 179.307 176.870 -0.037 0.000 1.073 294 L CA 1.784 56.604 54.840 -0.034 0.000 0.745 294 L CB -1.004 41.026 42.059 -0.049 0.000 0.894 294 L HN 0.390 nan 8.230 nan 0.000 0.432 295 E N -0.571 119.565 120.200 -0.107 0.000 2.085 295 E HA -0.257 4.097 4.350 0.007 0.000 0.194 295 E C 2.037 178.455 176.600 -0.304 0.000 0.994 295 E CA 1.454 57.675 56.400 -0.298 0.000 0.801 295 E CB -0.151 29.168 29.700 -0.635 0.000 0.743 295 E HN 0.595 nan 8.360 nan 0.000 0.453 296 E N 0.687 120.762 120.200 -0.207 0.000 2.072 296 E HA -0.141 4.213 4.350 0.007 0.000 0.191 296 E C 2.273 178.836 176.600 -0.061 0.000 0.985 296 E CA 0.637 56.971 56.400 -0.110 0.000 0.801 296 E CB -0.061 29.597 29.700 -0.070 0.000 0.750 296 E HN 0.253 nan 8.360 nan 0.000 0.452 297 L N 0.295 121.485 121.223 -0.055 0.000 2.131 297 L HA -0.171 4.173 4.340 0.007 0.000 0.210 297 L C 2.538 179.450 176.870 0.070 0.000 1.092 297 L CA 0.954 55.757 54.840 -0.061 0.000 0.759 297 L CB -0.308 41.677 42.059 -0.123 0.000 0.903 297 L HN 0.239 nan 8.230 nan 0.000 0.435 298 M N -0.824 118.842 119.600 0.110 0.000 2.200 298 M HA -0.166 4.319 4.480 0.007 0.000 0.265 298 M C 1.689 177.999 176.300 0.017 0.000 1.066 298 M CA 1.352 56.720 55.300 0.114 0.000 1.127 298 M CB -0.370 32.267 32.600 0.061 0.000 1.379 298 M HN 0.193 nan 8.290 nan 0.000 0.420 299 D N 0.421 120.818 120.400 -0.006 0.000 2.097 299 D HA -0.104 4.540 4.640 0.007 0.000 0.197 299 D C 2.002 178.209 176.300 -0.155 0.000 0.984 299 D CA 1.348 55.309 54.000 -0.065 0.000 0.826 299 D CB -0.168 40.682 40.800 0.084 0.000 0.973 299 D HN 0.371 nan 8.370 nan 0.000 0.460 300 M N 0.440 120.007 119.600 -0.055 0.000 2.117 300 M HA -0.139 4.345 4.480 0.007 0.000 0.262 300 M C 1.978 178.078 176.300 -0.334 0.000 1.065 300 M CA 0.883 56.099 55.300 -0.141 0.000 1.114 300 M CB -0.258 32.221 32.600 -0.202 0.000 1.361 300 M HN -0.076 nan 8.290 nan 0.000 0.408 301 N N 0.444 119.037 118.700 -0.180 0.000 2.244 301 N HA -0.193 4.551 4.740 0.007 0.000 0.183 301 N C 1.646 177.155 175.510 -0.001 0.000 1.016 301 N CA 1.416 54.429 53.050 -0.061 0.000 0.866 301 N CB -0.113 38.480 38.487 0.176 0.000 0.980 301 N HN 0.273 nan 8.380 nan 0.000 0.430 302 Q N 0.106 119.867 119.800 -0.065 0.000 2.079 302 Q HA -0.103 4.241 4.340 0.007 0.000 0.200 302 Q C 1.710 177.686 176.000 -0.041 0.000 0.974 302 Q CA 1.594 57.348 55.803 -0.082 0.000 0.840 302 Q CB -0.466 28.164 28.738 -0.179 0.000 0.898 302 Q HN 0.485 nan 8.270 nan 0.000 0.430 303 H N -0.951 118.158 119.070 0.066 0.000 2.357 303 H HA -0.073 4.487 4.556 0.007 0.000 0.301 303 H C 1.897 177.351 175.328 0.210 0.000 1.082 303 H CA 1.651 57.769 56.048 0.116 0.000 1.342 303 H CB -0.282 29.548 29.762 0.115 0.000 1.389 303 H HN 0.438 nan 8.280 nan 0.000 0.511 304 H N 0.468 119.633 119.070 0.157 0.000 2.387 304 H HA -0.044 4.516 4.556 0.007 0.000 0.299 304 H C 2.602 177.977 175.328 0.079 0.000 1.090 304 H CA 0.646 56.754 56.048 0.100 0.000 1.332 304 H CB -0.505 29.310 29.762 0.087 0.000 1.386 304 H HN 0.220 nan 8.280 nan 0.000 0.516 305 L N -0.079 121.270 121.223 0.210 0.000 2.141 305 L HA -0.148 4.196 4.340 0.007 0.000 0.209 305 L C 1.901 178.826 176.870 0.092 0.000 1.094 305 L CA 1.090 56.009 54.840 0.132 0.000 0.763 305 L CB -0.331 41.801 42.059 0.121 0.000 0.908 305 L HN 0.338 nan 8.230 nan 0.000 0.437 306 N N -0.258 118.511 118.700 0.115 0.000 2.244 306 N HA -0.120 4.624 4.740 0.007 0.000 0.183 306 N C 1.921 177.474 175.510 0.072 0.000 1.016 306 N CA 0.868 53.975 53.050 0.096 0.000 0.866 306 N CB -0.069 38.497 38.487 0.132 0.000 0.980 306 N HN 0.294 nan 8.380 nan 0.000 0.430 307 A N 1.028 123.898 122.820 0.083 0.000 1.969 307 A HA -0.012 4.312 4.320 0.007 0.000 0.218 307 A C 1.986 179.577 177.584 0.012 0.000 1.169 307 A CA 0.766 52.822 52.037 0.031 0.000 0.635 307 A CB -0.431 18.575 19.000 0.010 0.000 0.810 307 A HN 0.193 nan 8.150 nan 0.000 0.445 308 L N -1.315 119.921 121.223 0.022 0.000 2.465 308 L HA 0.035 4.380 4.340 0.007 0.000 0.224 308 L C 1.760 178.614 176.870 -0.026 0.000 1.145 308 L CA 0.794 55.630 54.840 -0.007 0.000 0.834 308 L CB -0.426 41.619 42.059 -0.023 0.000 0.944 308 L HN 0.631 nan 8.230 nan 0.000 0.451 309 G N -0.003 108.793 108.800 -0.006 0.000 2.132 309 G HA2 -0.256 3.708 3.960 0.007 0.000 0.234 309 G HA3 -0.256 3.708 3.960 0.007 0.000 0.234 309 G C 0.631 175.521 174.900 -0.017 0.000 0.989 309 G CA 0.326 45.425 45.100 -0.002 0.000 0.676 309 G HN 0.304 nan 8.290 nan 0.000 0.522 310 V N -1.482 118.410 119.914 -0.038 0.000 3.342 310 V HA 0.688 4.813 4.120 0.007 0.000 0.322 310 V C 1.310 177.436 176.094 0.054 0.000 1.370 310 V CA 0.573 62.856 62.300 -0.028 0.000 1.170 310 V CB -0.103 31.631 31.823 -0.148 0.000 1.101 310 V HN 0.980 nan 8.190 nan 0.000 0.442 311 G N -0.209 108.628 108.800 0.063 0.000 2.563 311 G HA2 0.507 4.471 3.960 0.007 0.000 0.283 311 G HA3 0.507 4.471 3.960 0.007 0.000 0.283 311 G C -0.852 174.140 174.900 0.153 0.000 1.309 311 G CA -0.286 44.872 45.100 0.097 0.000 1.022 311 G HN 0.594 nan 8.290 nan 0.000 0.501 312 H N -1.945 117.145 119.070 0.034 0.000 3.068 312 H HA 0.376 4.936 4.556 0.007 0.000 0.342 312 H C 0.879 176.235 175.328 0.047 0.000 1.284 312 H CA 0.029 56.099 56.048 0.037 0.000 1.181 312 H CB 1.606 31.386 29.762 0.030 0.000 1.898 312 H HN 0.593 nan 8.280 nan 0.000 0.540 313 A N 2.374 125.237 122.820 0.071 0.000 1.948 313 A HA -0.212 4.112 4.320 0.007 0.000 0.220 313 A C 2.183 179.957 177.584 0.316 0.000 1.177 313 A CA 2.719 54.848 52.037 0.154 0.000 0.636 313 A CB -0.833 18.182 19.000 0.025 0.000 0.815 313 A HN 0.745 nan 8.150 nan 0.000 0.449 314 S N -0.167 115.866 115.700 0.556 0.000 2.382 314 S HA -0.065 4.409 4.470 0.007 0.000 0.228 314 S C 1.812 176.516 174.600 0.173 0.000 1.027 314 S CA 1.449 59.849 58.200 0.333 0.000 0.991 314 S CB -0.599 62.646 63.200 0.075 0.000 0.823 314 S HN 0.459 nan 8.310 nan 0.000 0.469 315 L N 1.353 122.655 121.223 0.132 0.000 2.131 315 L HA 0.012 4.356 4.340 0.007 0.000 0.206 315 L C 2.163 179.085 176.870 0.086 0.000 1.087 315 L CA 1.118 55.991 54.840 0.054 0.000 0.767 315 L CB -0.482 41.606 42.059 0.049 0.000 0.917 315 L HN 0.233 nan 8.230 nan 0.000 0.441 316 D N -0.418 120.052 120.400 0.117 0.000 2.224 316 D HA -0.201 4.443 4.640 0.007 0.000 0.205 316 D C 2.032 178.398 176.300 0.110 0.000 0.965 316 D CA 0.868 54.928 54.000 0.100 0.000 0.852 316 D CB 0.138 40.996 40.800 0.096 0.000 0.947 316 D HN 0.405 nan 8.370 nan 0.000 0.494 317 Q N 0.508 120.396 119.800 0.148 0.000 2.049 317 Q HA -0.070 4.274 4.340 0.007 0.000 0.198 317 Q C 2.369 178.483 176.000 0.190 0.000 0.971 317 Q CA 0.540 56.447 55.803 0.173 0.000 0.833 317 Q CB -0.051 28.832 28.738 0.242 0.000 0.896 317 Q HN 0.239 nan 8.270 nan 0.000 0.434 318 L N 0.106 121.454 121.223 0.209 0.000 2.042 318 L HA -0.240 4.104 4.340 0.007 0.000 0.210 318 L C 2.225 179.153 176.870 0.097 0.000 1.076 318 L CA 1.469 56.412 54.840 0.172 0.000 0.749 318 L CB -0.285 41.797 42.059 0.037 0.000 0.893 318 L HN 0.466 nan 8.230 nan 0.000 0.432 319 C N -0.672 118.671 119.300 0.072 0.000 2.440 319 C HA -0.117 4.347 4.460 0.007 0.000 0.278 319 C C 2.734 177.756 174.990 0.055 0.000 1.295 319 C CA 0.293 59.339 59.018 0.047 0.000 1.738 319 C CB -0.746 27.014 27.740 0.034 0.000 1.987 319 C HN 0.587 nan 8.230 nan 0.000 0.492 320 Q N 0.700 120.544 119.800 0.074 0.000 2.050 320 Q HA -0.133 4.211 4.340 0.007 0.000 0.202 320 Q C 2.375 178.426 176.000 0.085 0.000 0.980 320 Q CA 1.655 57.501 55.803 0.072 0.000 0.840 320 Q CB -0.251 28.532 28.738 0.075 0.000 0.898 320 Q HN 0.575 nan 8.270 nan 0.000 0.424 321 V N 0.288 120.264 119.914 0.104 0.000 2.295 321 V HA -0.238 3.886 4.120 0.007 0.000 0.246 321 V C 2.384 178.585 176.094 0.179 0.000 1.049 321 V CA 2.115 64.500 62.300 0.141 0.000 1.024 321 V CB -0.990 30.891 31.823 0.097 0.000 0.648 321 V HN 0.368 nan 8.190 nan 0.000 0.447 322 T N 0.593 115.199 114.554 0.086 0.000 2.684 322 T HA -0.206 4.148 4.350 0.007 0.000 0.267 322 T C 2.002 176.738 174.700 0.060 0.000 1.036 322 T CA 1.855 63.985 62.100 0.050 0.000 1.148 322 T CB -0.453 68.426 68.868 0.018 0.000 0.863 322 T HN 0.576 nan 8.240 nan 0.000 0.436 323 A N 1.061 123.891 122.820 0.017 0.000 2.067 323 A HA 0.286 4.610 4.320 0.007 0.000 0.219 323 A C 2.515 180.105 177.584 0.010 0.000 1.158 323 A CA 1.490 53.500 52.037 -0.045 0.000 0.661 323 A CB -0.795 18.175 19.000 -0.050 0.000 0.801 323 A HN 0.500 nan 8.150 nan 0.000 0.452 324 A N -1.133 121.736 122.820 0.081 0.000 2.125 324 A HA -0.077 4.247 4.320 0.007 0.000 0.219 324 A C 1.425 178.948 177.584 -0.101 0.000 1.156 324 A CA 1.581 53.631 52.037 0.022 0.000 0.671 324 A CB -0.565 18.474 19.000 0.064 0.000 0.794 324 A HN 0.637 nan 8.150 nan 0.000 0.459 325 H N -2.162 116.895 119.070 -0.022 0.000 2.581 325 H HA 0.407 4.967 4.556 0.006 0.000 0.275 325 H C 1.343 176.656 175.328 -0.025 0.000 1.126 325 H CA -0.005 56.033 56.048 -0.016 0.000 1.097 325 H CB 0.281 30.039 29.762 -0.007 0.000 1.626 325 H HN 0.470 nan 8.280 nan 0.000 0.565 326 G N 0.608 109.430 108.800 0.037 0.000 2.162 326 G HA2 -0.287 3.677 3.960 0.007 0.000 0.260 326 G HA3 -0.287 3.677 3.960 0.007 0.000 0.260 326 G C 0.035 174.904 174.900 -0.052 0.000 0.976 326 G CA 0.340 45.432 45.100 -0.014 0.000 0.655 326 G HN 0.313 nan 8.290 nan 0.000 0.533 327 L N 0.537 121.732 121.223 -0.047 0.000 2.360 327 L HA 0.638 4.982 4.340 0.007 0.000 0.271 327 L C 0.618 177.384 176.870 -0.174 0.000 1.057 327 L CA -1.249 53.572 54.840 -0.031 0.000 0.803 327 L CB 1.017 43.092 42.059 0.027 0.000 1.207 327 L HN 0.079 nan 8.230 nan 0.000 0.445 328 H N 0.354 119.453 119.070 0.050 0.000 2.499 328 H HA 0.623 5.183 4.556 0.008 0.000 0.340 328 H C -0.887 174.454 175.328 0.021 0.000 1.148 328 H CA -0.455 55.615 56.048 0.036 0.000 1.215 328 H CB 2.219 32.004 29.762 0.039 0.000 1.529 328 H HN 0.599 nan 8.280 nan 0.000 0.510 329 S N 0.919 116.684 115.700 0.108 0.000 2.671 329 S HA 0.519 4.993 4.470 0.007 0.000 0.277 329 S C -1.012 173.595 174.600 0.012 0.000 1.165 329 S CA -1.075 57.154 58.200 0.048 0.000 0.822 329 S CB 2.999 66.214 63.200 0.025 0.000 1.150 329 S HN 0.732 nan 8.310 nan 0.000 0.479 330 K N -0.045 120.349 120.400 -0.010 0.000 2.587 330 K HA 0.577 4.901 4.320 0.007 0.000 0.276 330 K C -1.222 175.362 176.600 -0.026 0.000 0.956 330 K CA -1.057 55.215 56.287 -0.025 0.000 0.857 330 K CB 0.508 32.986 32.500 -0.036 0.000 1.431 330 K HN 0.463 nan 8.250 nan 0.000 0.420 331 L N -0.738 120.477 121.223 -0.013 0.000 2.476 331 L HA 0.624 4.968 4.340 0.007 0.000 0.255 331 L C -0.036 176.823 176.870 -0.019 0.000 1.218 331 L CA 0.304 55.135 54.840 -0.014 0.000 0.819 331 L CB 0.900 42.966 42.059 0.012 0.000 1.119 331 L HN 0.772 nan 8.230 nan 0.000 0.485 332 T N 0.009 114.548 114.554 -0.025 0.000 2.971 332 T HA 0.661 5.016 4.350 0.007 0.000 0.304 332 T C -0.069 174.614 174.700 -0.029 0.000 1.038 332 T CA 0.387 62.466 62.100 -0.036 0.000 1.007 332 T CB 0.500 69.335 68.868 -0.055 0.000 1.055 332 T HN 1.684 nan 8.240 nan 0.000 0.451 333 G N 3.067 111.849 108.800 -0.030 0.000 2.488 333 G HA2 0.026 3.990 3.960 0.007 0.000 0.237 333 G HA3 0.026 3.990 3.960 0.007 0.000 0.237 333 G C 1.172 176.056 174.900 -0.028 0.000 1.209 333 G CA 0.304 45.374 45.100 -0.050 0.000 0.929 333 G HN 1.535 nan 8.290 nan 0.000 0.578 334 A N -0.359 122.449 122.820 -0.020 0.000 1.940 334 A HA 0.459 4.784 4.320 0.007 0.000 0.219 334 A C 2.810 180.530 177.584 0.227 0.000 1.176 334 A CA 2.948 55.029 52.037 0.074 0.000 0.631 334 A CB -1.033 17.997 19.000 0.049 0.000 0.814 334 A HN 3.019 nan 8.150 nan 0.000 0.446 335 G N -3.111 105.757 108.800 0.113 0.000 2.615 335 G HA2 0.332 4.296 3.960 0.007 0.000 0.218 335 G HA3 0.332 4.296 3.960 0.007 0.000 0.218 335 G C 1.161 176.109 174.900 0.080 0.000 1.339 335 G CA 0.630 45.791 45.100 0.102 0.000 0.884 335 G HN 2.110 nan 8.290 nan 0.000 0.559 336 G N -1.038 107.825 108.800 0.105 0.000 2.296 336 G HA2 0.411 4.375 3.960 0.007 0.000 0.282 336 G HA3 0.411 4.375 3.960 0.007 0.000 0.282 336 G C 1.633 176.529 174.900 -0.006 0.000 1.014 336 G CA 1.136 46.325 45.100 0.148 0.000 0.812 336 G HN 3.167 nan 8.290 nan 0.000 0.508 337 G N -2.136 106.578 108.800 -0.142 0.000 2.250 337 G HA2 0.544 4.508 3.960 0.007 0.000 0.189 337 G HA3 0.544 4.508 3.960 0.007 0.000 0.189 337 G C 1.245 176.044 174.900 -0.168 0.000 1.298 337 G CA 1.073 45.988 45.100 -0.309 0.000 1.246 337 G HN 2.584 nan 8.290 nan 0.000 0.513 338 G N -1.229 107.487 108.800 -0.139 0.000 2.575 338 G HA2 0.041 4.005 3.960 0.007 0.000 0.267 338 G HA3 0.041 4.005 3.960 0.007 0.000 0.267 338 G C 0.670 175.499 174.900 -0.117 0.000 1.264 338 G CA 0.994 46.037 45.100 -0.095 0.000 0.935 338 G HN 2.082 nan 8.290 nan 0.000 0.568 339 C N 0.186 119.437 119.300 -0.081 0.000 2.351 339 C HA 0.890 5.354 4.460 0.007 0.000 0.359 339 C C 1.091 176.035 174.990 -0.075 0.000 1.193 339 C CA 0.433 59.406 59.018 -0.075 0.000 2.270 339 C CB 0.777 28.493 27.740 -0.040 0.000 2.369 339 C HN 1.488 nan 8.230 nan 0.000 0.553 340 G N 0.662 109.420 108.800 -0.070 0.000 2.533 340 G HA2 0.727 4.691 3.960 0.007 0.000 0.304 340 G HA3 0.727 4.691 3.960 0.007 0.000 0.304 340 G C -1.352 173.535 174.900 -0.023 0.000 1.263 340 G CA -0.297 44.770 45.100 -0.053 0.000 0.964 340 G HN 0.513 nan 8.290 nan 0.000 0.479 341 I N 0.936 121.494 120.570 -0.021 0.000 2.474 341 I HA 0.476 4.650 4.170 0.007 0.000 0.294 341 I C -0.253 175.869 176.117 0.009 0.000 1.005 341 I CA -0.576 60.719 61.300 -0.009 0.000 1.113 341 I CB 1.709 39.688 38.000 -0.036 0.000 1.289 341 I HN 0.296 nan 8.210 nan 0.000 0.436 342 T N 6.428 121.000 114.554 0.030 0.000 2.840 342 T HA 0.398 4.752 4.350 0.007 0.000 0.287 342 T C -0.336 174.403 174.700 0.065 0.000 0.991 342 T CA -0.474 61.655 62.100 0.048 0.000 0.964 342 T CB 1.745 70.638 68.868 0.043 0.000 0.954 342 T HN 0.300 nan 8.240 nan 0.000 0.438 343 L N 4.278 125.555 121.223 0.090 0.000 2.380 343 L HA 0.483 4.827 4.340 0.007 0.000 0.273 343 L C -0.924 176.014 176.870 0.114 0.000 1.138 343 L CA -0.048 54.858 54.840 0.109 0.000 0.832 343 L CB 0.179 42.319 42.059 0.134 0.000 1.124 343 L HN 0.611 nan 8.230 nan 0.000 0.454 344 L N 6.425 127.710 121.223 0.104 0.000 2.366 344 L HA 0.397 4.741 4.340 0.007 0.000 0.266 344 L C -0.137 176.766 176.870 0.055 0.000 1.010 344 L CA -0.706 54.178 54.840 0.074 0.000 0.879 344 L CB 0.655 42.747 42.059 0.056 0.000 1.228 344 L HN 0.631 nan 8.230 nan 0.000 0.439 345 K N 1.817 122.228 120.400 0.019 0.000 2.107 345 K HA 0.607 4.931 4.320 0.007 0.000 0.251 345 K C -2.553 173.899 176.600 -0.246 0.000 1.012 345 K CA -1.788 54.388 56.287 -0.185 0.000 0.920 345 K CB 0.170 32.523 32.500 -0.245 0.000 1.033 345 K HN 0.050 nan 8.250 nan 0.000 0.478 346 P HA 0.065 nan 4.420 nan 0.000 0.267 346 P C -0.074 177.119 177.300 -0.178 0.000 1.205 346 P CA 0.701 63.649 63.100 -0.252 0.000 0.765 346 P CB 0.589 32.110 31.700 -0.297 0.000 0.828 347 G N 1.312 110.055 108.800 -0.095 0.000 2.288 347 G HA2 -0.097 3.867 3.960 0.007 0.000 0.205 347 G HA3 -0.097 3.867 3.960 0.007 0.000 0.205 347 G C -0.079 174.799 174.900 -0.036 0.000 1.071 347 G CA -0.149 44.916 45.100 -0.059 0.000 0.788 347 G HN 0.508 nan 8.290 nan 0.000 0.491 348 L N -2.542 118.664 121.223 -0.028 0.000 2.636 348 L HA 0.905 5.249 4.340 0.007 0.000 0.163 348 L C 0.803 177.675 176.870 0.003 0.000 1.052 348 L CA -0.170 54.666 54.840 -0.006 0.000 1.170 348 L CB -0.232 41.827 42.059 -0.000 0.000 1.864 348 L HN 0.223 nan 8.230 nan 0.000 0.472 349 E N -1.261 118.947 120.200 0.013 0.000 2.829 349 E HA 0.133 4.487 4.350 0.007 0.000 0.369 349 E C 0.171 176.785 176.600 0.022 0.000 1.097 349 E CA -0.386 56.024 56.400 0.016 0.000 0.822 349 E CB 0.650 30.362 29.700 0.020 0.000 1.502 349 E HN 0.478 nan 8.360 nan 0.000 0.387 350 R N 0.352 120.862 120.500 0.018 0.000 2.409 350 R HA -0.372 3.973 4.340 0.007 0.000 0.215 350 R C 1.903 178.219 176.300 0.025 0.000 0.981 350 R CA 2.442 58.553 56.100 0.019 0.000 0.691 350 R CB -1.312 28.997 30.300 0.015 0.000 0.897 350 R HN 0.517 nan 8.270 nan 0.000 0.353 351 A N 1.104 123.940 122.820 0.028 0.000 1.958 351 A HA -0.250 4.074 4.320 0.007 0.000 0.221 351 A C 2.160 179.785 177.584 0.068 0.000 1.178 351 A CA 2.085 54.145 52.037 0.039 0.000 0.642 351 A CB -0.337 18.683 19.000 0.033 0.000 0.816 351 A HN 0.227 nan 8.150 nan 0.000 0.453 352 K N -0.463 119.980 120.400 0.072 0.000 1.973 352 K HA -0.122 4.202 4.320 0.007 0.000 0.212 352 K C 2.259 178.911 176.600 0.087 0.000 1.047 352 K CA 1.693 58.051 56.287 0.119 0.000 0.937 352 K CB -1.402 31.151 32.500 0.088 0.000 0.721 352 K HN 0.628 nan 8.250 nan 0.000 0.440 353 V N 0.620 120.556 119.914 0.037 0.000 2.407 353 V HA -0.158 3.966 4.120 0.007 0.000 0.248 353 V C 1.963 178.041 176.094 -0.027 0.000 1.055 353 V CA 1.648 63.946 62.300 -0.003 0.000 1.049 353 V CB -0.317 31.513 31.823 0.011 0.000 0.662 353 V HN 0.165 nan 8.190 nan 0.000 0.455 354 E N 1.245 121.444 120.200 -0.002 0.000 2.110 354 E HA -0.113 4.241 4.350 0.007 0.000 0.193 354 E C 2.411 178.999 176.600 -0.020 0.000 0.988 354 E CA 1.694 58.089 56.400 -0.008 0.000 0.804 354 E CB -0.592 29.113 29.700 0.008 0.000 0.745 354 E HN 0.761 nan 8.360 nan 0.000 0.458 355 A N 1.379 124.205 122.820 0.010 0.000 1.969 355 A HA 0.006 4.330 4.320 0.007 0.000 0.218 355 A C 2.399 179.881 177.584 -0.169 0.000 1.169 355 A CA 1.643 53.703 52.037 0.039 0.000 0.635 355 A CB -0.392 18.758 19.000 0.251 0.000 0.810 355 A HN 0.254 nan 8.150 nan 0.000 0.445 356 A N 0.281 122.881 122.820 -0.367 0.000 1.877 356 A HA -0.158 4.166 4.320 0.007 0.000 0.216 356 A C 2.102 179.552 177.584 -0.223 0.000 1.186 356 A CA 1.749 53.473 52.037 -0.522 0.000 0.620 356 A CB -0.455 18.324 19.000 -0.370 0.000 0.822 356 A HN 0.527 nan 8.150 nan 0.000 0.443 357 K N -0.880 119.444 120.400 -0.127 0.000 2.063 357 K HA -0.237 4.087 4.320 0.007 0.000 0.208 357 K C 2.372 178.926 176.600 -0.076 0.000 1.048 357 K CA 1.738 57.978 56.287 -0.078 0.000 0.928 357 K CB -0.159 32.306 32.500 -0.057 0.000 0.713 357 K HN 0.526 nan 8.250 nan 0.000 0.442 358 Q N 1.178 120.936 119.800 -0.071 0.000 2.079 358 Q HA -0.070 4.274 4.340 0.007 0.000 0.200 358 Q C 1.924 177.883 176.000 -0.068 0.000 0.974 358 Q CA 1.868 57.635 55.803 -0.060 0.000 0.840 358 Q CB -0.358 28.358 28.738 -0.038 0.000 0.898 358 Q HN 0.263 nan 8.270 nan 0.000 0.430 359 A N 0.645 123.422 122.820 -0.072 0.000 1.873 359 A HA -0.195 4.129 4.320 0.007 0.000 0.218 359 A C 2.197 179.733 177.584 -0.081 0.000 1.193 359 A CA 1.789 53.789 52.037 -0.061 0.000 0.629 359 A CB -1.029 17.929 19.000 -0.070 0.000 0.826 359 A HN 0.474 nan 8.150 nan 0.000 0.447 360 L N -0.872 120.315 121.223 -0.060 0.000 2.046 360 L HA -0.173 4.172 4.340 0.007 0.000 0.208 360 L C 2.796 179.633 176.870 -0.055 0.000 1.077 360 L CA 1.833 56.687 54.840 0.023 0.000 0.747 360 L CB -0.915 41.197 42.059 0.090 0.000 0.896 360 L HN 0.382 nan 8.230 nan 0.000 0.432 361 T N -0.499 114.012 114.554 -0.072 0.000 2.821 361 T HA -0.108 4.246 4.350 0.007 0.000 0.267 361 T C 1.859 176.466 174.700 -0.154 0.000 1.046 361 T CA 1.170 63.212 62.100 -0.098 0.000 1.139 361 T CB -0.541 68.273 68.868 -0.090 0.000 0.871 361 T HN 0.561 nan 8.240 nan 0.000 0.454 362 G N 0.613 109.323 108.800 -0.150 0.000 2.450 362 G HA2 -0.233 3.731 3.960 0.007 0.000 0.220 362 G HA3 -0.233 3.731 3.960 0.007 0.000 0.220 362 G C 1.610 176.366 174.900 -0.241 0.000 1.130 362 G CA 0.982 45.991 45.100 -0.153 0.000 0.760 362 G HN 0.576 nan 8.290 nan 0.000 0.557 363 C N 0.576 119.625 119.300 -0.419 0.000 2.511 363 C HA 0.446 4.911 4.460 0.007 0.000 0.277 363 C C 2.145 176.694 174.990 -0.735 0.000 1.451 363 C CA -0.031 58.568 59.018 -0.699 0.000 1.735 363 C CB -1.208 25.769 27.740 -1.271 0.000 1.704 363 C HN 0.866 nan 8.230 nan 0.000 0.571 364 G N -0.074 108.469 108.800 -0.427 0.000 2.132 364 G HA2 -0.228 3.736 3.960 0.007 0.000 0.228 364 G HA3 -0.228 3.736 3.960 0.007 0.000 0.228 364 G C -0.050 174.851 174.900 0.003 0.000 1.000 364 G CA -0.429 44.559 45.100 -0.188 0.000 0.693 364 G HN 0.556 nan 8.290 nan 0.000 0.515 365 F N 0.021 119.938 119.950 -0.056 0.000 2.408 365 F HA 0.530 5.061 4.527 0.007 0.000 0.325 365 F C 0.289 176.006 175.800 -0.138 0.000 1.082 365 F CA -1.235 56.723 58.000 -0.070 0.000 1.032 365 F CB 1.184 40.151 39.000 -0.055 0.000 1.259 365 F HN -0.124 nan 8.300 nan 0.000 0.503 366 D N 1.127 121.544 120.400 0.029 0.000 2.303 366 D HA 0.261 4.905 4.640 0.007 0.000 0.236 366 D C -1.268 174.758 176.300 -0.457 0.000 1.068 366 D CA -0.035 53.758 54.000 -0.345 0.000 0.830 366 D CB 1.697 42.256 40.800 -0.401 0.000 1.109 366 D HN 0.389 nan 8.370 nan 0.000 0.496 367 C N 5.292 124.264 119.300 -0.546 0.000 2.408 367 C HA 0.636 5.100 4.460 0.007 0.000 0.321 367 C C -1.022 173.743 174.990 -0.374 0.000 1.245 367 C CA -0.609 58.237 59.018 -0.287 0.000 1.523 367 C CB 0.160 27.838 27.740 -0.102 0.000 2.178 367 C HN 0.549 nan 8.230 nan 0.000 0.488 368 W N 3.430 124.739 121.300 0.015 0.000 2.761 368 W HA 0.412 5.075 4.660 0.006 0.000 0.340 368 W C -0.134 176.394 176.519 0.015 0.000 1.072 368 W CA -0.451 56.904 57.345 0.016 0.000 1.215 368 W CB 1.562 31.029 29.460 0.012 0.000 1.420 368 W HN 0.687 nan 8.180 nan 0.000 0.519 369 E N 2.083 122.425 120.200 0.237 0.000 2.400 369 E HA 0.238 4.592 4.350 0.007 0.000 0.232 369 E C -0.219 176.468 176.600 0.145 0.000 0.988 369 E CA 0.147 56.634 56.400 0.146 0.000 0.823 369 E CB 0.991 30.746 29.700 0.093 0.000 1.246 369 E HN 0.319 nan 8.360 nan 0.000 0.441 370 T N 1.197 115.832 114.554 0.136 0.000 2.780 370 T HA 0.601 4.956 4.350 0.007 0.000 0.263 370 T C -0.383 174.358 174.700 0.068 0.000 0.993 370 T CA -0.041 62.116 62.100 0.094 0.000 1.010 370 T CB 1.140 70.043 68.868 0.058 0.000 1.642 370 T HN 0.392 nan 8.240 nan 0.000 0.587 371 S N -0.422 115.306 115.700 0.047 0.000 2.651 371 S HA 0.785 5.259 4.470 0.007 0.000 0.279 371 S C -1.388 173.228 174.600 0.026 0.000 1.148 371 S CA -0.756 57.471 58.200 0.045 0.000 0.837 371 S CB 1.356 64.588 63.200 0.052 0.000 1.138 371 S HN 0.609 nan 8.310 nan 0.000 0.478 372 I N 0.486 121.073 120.570 0.029 0.000 2.797 372 I HA 0.746 4.920 4.170 0.007 0.000 0.307 372 I C 0.879 177.011 176.117 0.024 0.000 1.033 372 I CA 0.598 61.907 61.300 0.015 0.000 1.071 372 I CB 1.650 39.654 38.000 0.007 0.000 1.255 372 I HN 1.381 nan 8.210 nan 0.000 0.445 373 G N 4.001 112.812 108.800 0.018 0.000 2.212 373 G HA2 -0.007 3.957 3.960 0.007 0.000 0.255 373 G HA3 -0.007 3.957 3.960 0.007 0.000 0.255 373 G C 0.215 175.136 174.900 0.035 0.000 1.062 373 G CA 0.074 45.191 45.100 0.028 0.000 0.815 373 G HN 1.002 nan 8.290 nan 0.000 0.497 374 A N -0.115 122.722 122.820 0.029 0.000 2.346 374 A HA 0.761 5.085 4.320 0.007 0.000 0.252 374 A C 0.091 177.701 177.584 0.043 0.000 1.089 374 A CA -0.143 51.914 52.037 0.033 0.000 0.797 374 A CB 0.369 19.380 19.000 0.018 0.000 1.047 374 A HN 0.189 nan 8.150 nan 0.000 0.494 375 P HA 0.043 nan 4.420 nan 0.000 0.203 375 P C 0.873 178.205 177.300 0.054 0.000 1.087 375 P CA 2.291 65.424 63.100 0.055 0.000 0.952 375 P CB -0.089 31.647 31.700 0.059 0.000 0.758 376 G N -3.933 104.889 108.800 0.036 0.000 2.346 376 G HA2 0.068 4.032 3.960 0.007 0.000 0.294 376 G HA3 0.068 4.032 3.960 0.007 0.000 0.294 376 G C -1.232 173.677 174.900 0.015 0.000 1.294 376 G CA -0.503 44.607 45.100 0.016 0.000 0.962 376 G HN 0.146 nan 8.290 nan 0.000 0.508 377 V N 0.724 120.628 119.914 -0.016 0.000 2.583 377 V HA 0.381 4.505 4.120 0.007 0.000 0.302 377 V C 0.632 176.871 176.094 0.241 0.000 1.033 377 V CA 0.889 63.215 62.300 0.042 0.000 1.194 377 V CB 0.102 31.849 31.823 -0.127 0.000 0.879 377 V HN 0.940 nan 8.190 nan 0.000 0.482 378 S N 5.338 121.150 115.700 0.186 0.000 2.548 378 S HA 0.696 5.170 4.470 0.007 0.000 0.286 378 S C -0.539 173.943 174.600 -0.196 0.000 1.098 378 S CA -0.735 57.442 58.200 -0.038 0.000 0.930 378 S CB 2.017 65.085 63.200 -0.220 0.000 1.070 378 S HN 0.796 nan 8.310 nan 0.000 0.480 379 M N 3.904 123.250 119.600 -0.423 0.000 2.205 379 M HA 0.444 4.928 4.480 0.007 0.000 0.344 379 M C -1.376 174.665 176.300 -0.432 0.000 1.085 379 M CA -0.274 54.828 55.300 -0.331 0.000 1.001 379 M CB 0.657 33.007 32.600 -0.417 0.000 1.626 379 M HN 0.730 nan 8.290 nan 0.000 0.442 380 H N 1.787 120.885 119.070 0.046 0.000 2.621 380 H HA 0.413 4.973 4.556 0.007 0.000 0.360 380 H C -0.553 174.800 175.328 0.041 0.000 1.163 380 H CA -0.824 55.257 56.048 0.055 0.000 1.194 380 H CB 1.764 31.602 29.762 0.125 0.000 1.649 380 H HN 0.714 nan 8.280 nan 0.000 0.532 381 S N 0.250 116.040 115.700 0.149 0.000 2.489 381 S HA 0.304 4.778 4.470 0.007 0.000 0.277 381 S C 1.217 175.871 174.600 0.089 0.000 1.230 381 S CA -0.429 57.821 58.200 0.083 0.000 1.053 381 S CB 1.328 64.555 63.200 0.047 0.000 0.955 381 S HN 0.756 nan 8.310 nan 0.000 0.488 382 A N 2.900 125.760 122.820 0.067 0.000 2.309 382 A HA -0.000 4.324 4.320 0.007 0.000 0.210 382 A C 1.948 179.540 177.584 0.014 0.000 1.216 382 A CA 1.375 53.436 52.037 0.041 0.000 0.731 382 A CB -1.275 17.742 19.000 0.029 0.000 0.762 382 A HN 1.129 nan 8.150 nan 0.000 0.497 383 T N -3.981 110.586 114.554 0.021 0.000 2.990 383 T HA 0.100 4.454 4.350 0.007 0.000 0.250 383 T C 1.089 175.794 174.700 0.008 0.000 1.041 383 T CA 0.770 62.874 62.100 0.007 0.000 1.010 383 T CB -0.293 68.581 68.868 0.008 0.000 1.003 383 T HN 0.636 nan 8.240 nan 0.000 0.499 384 S N 1.410 117.126 115.700 0.027 0.000 2.481 384 S HA 0.507 4.981 4.470 0.007 0.000 0.243 384 S C -0.109 174.496 174.600 0.009 0.000 1.152 384 S CA -0.845 57.374 58.200 0.031 0.000 1.168 384 S CB -0.521 62.718 63.200 0.066 0.000 0.835 384 S HN 0.304 nan 8.310 nan 0.000 0.474 385 I N 2.012 122.562 120.570 -0.034 0.000 2.530 385 I HA 0.464 4.638 4.170 0.007 0.000 0.297 385 I C 0.096 176.145 176.117 -0.113 0.000 1.011 385 I CA -0.782 60.457 61.300 -0.102 0.000 1.107 385 I CB 1.719 39.633 38.000 -0.143 0.000 1.285 385 I HN 0.266 nan 8.210 nan 0.000 0.436 386 E N 4.209 124.325 120.200 -0.140 0.000 2.413 386 E HA -0.010 4.344 4.350 0.007 0.000 0.263 386 E C 0.560 177.071 176.600 -0.149 0.000 1.015 386 E CA -0.039 56.294 56.400 -0.112 0.000 0.916 386 E CB 0.798 30.446 29.700 -0.086 0.000 0.947 386 E HN 0.365 nan 8.360 nan 0.000 0.440 387 D N 2.874 123.208 120.400 -0.111 0.000 2.133 387 D HA -0.148 4.496 4.640 0.007 0.000 0.195 387 D C -0.879 175.315 176.300 -0.176 0.000 0.997 387 D CA 1.387 55.313 54.000 -0.124 0.000 0.840 387 D CB -1.019 39.730 40.800 -0.085 0.000 0.947 387 D HN 0.354 nan 8.370 nan 0.000 0.452 388 P HA -0.104 nan 4.420 nan 0.000 0.214 388 P C 1.914 178.934 177.300 -0.466 0.000 1.163 388 P CA 0.699 63.656 63.100 -0.238 0.000 0.883 388 P CB 0.030 31.661 31.700 -0.115 0.000 0.788 389 V N -0.339 119.294 119.914 -0.469 0.000 2.515 389 V HA -0.215 3.909 4.120 0.007 0.000 0.250 389 V C 2.614 178.412 176.094 -0.493 0.000 1.058 389 V CA 1.744 63.653 62.300 -0.652 0.000 1.064 389 V CB -1.053 30.359 31.823 -0.686 0.000 0.675 389 V HN 0.024 nan 8.190 nan 0.000 0.461 390 R N 0.529 120.823 120.500 -0.343 0.000 2.075 390 R HA -0.176 4.168 4.340 0.007 0.000 0.230 390 R C 2.401 178.560 176.300 -0.236 0.000 1.140 390 R CA 1.966 57.923 56.100 -0.239 0.000 0.928 390 R CB -0.493 29.705 30.300 -0.169 0.000 0.834 390 R HN 0.538 nan 8.270 nan 0.000 0.429 391 Q N -0.476 119.181 119.800 -0.238 0.000 2.135 391 Q HA -0.166 4.178 4.340 0.007 0.000 0.204 391 Q C 2.117 177.955 176.000 -0.269 0.000 0.981 391 Q CA 1.613 57.289 55.803 -0.212 0.000 0.856 391 Q CB -0.192 28.434 28.738 -0.185 0.000 0.902 391 Q HN 0.515 nan 8.270 nan 0.000 0.425 392 A N 0.928 123.487 122.820 -0.435 0.000 1.873 392 A HA -0.133 4.191 4.320 0.007 0.000 0.215 392 A C 2.031 179.394 177.584 -0.369 0.000 1.186 392 A CA 1.078 52.769 52.037 -0.576 0.000 0.616 392 A CB -0.568 17.651 19.000 -1.301 0.000 0.823 392 A HN 0.282 nan 8.150 nan 0.000 0.442 393 L N -1.615 119.428 121.223 -0.299 0.000 2.313 393 L HA 0.149 4.494 4.340 0.007 0.000 0.214 393 L C 1.553 178.368 176.870 -0.092 0.000 1.119 393 L CA 0.687 55.453 54.840 -0.124 0.000 0.809 393 L CB -0.238 41.775 42.059 -0.077 0.000 0.933 393 L HN 0.635 nan 8.230 nan 0.000 0.449 394 G N 0.201 108.928 108.800 -0.123 0.000 2.173 394 G HA2 -0.170 3.794 3.960 0.007 0.000 0.174 394 G HA3 -0.170 3.794 3.960 0.007 0.000 0.174 394 G C -0.188 174.669 174.900 -0.071 0.000 1.025 394 G CA -0.379 44.669 45.100 -0.087 0.000 0.706 394 G HN 0.135 nan 8.290 nan 0.000 0.499 395 L N 0.000 121.171 121.223 -0.087 0.000 2.949 395 L HA 0.000 4.344 4.340 0.007 0.000 0.249 395 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 395 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502