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 2j4d_1_A DATA FIRST_RESID 2 DATA SEQUENCE DHIHRVPALT EEEIDSVAIK TFERYALPSS SSVKRKGKGV TILWFRNDLR DATA SEQUENCE VLDNDALYKA WSSSDTILPV YCLDPRLFHT THFFNFPKTG ALRGGFLMEC DATA SEQUENCE LVDLRKNLMK RGLNLLIRSG KPEEILPSLA KDFGARTVFA HKETCSEEVD DATA SEQUENCE VERLVNQGLK RVGNSTKLEL IWGSTMYHKD DLPFDVFDLP DVYTQFRKSV DATA SEQUENCE EAKCSIRSST RIPLSLGPTP SVDDWGDVPT LEKLGVEPQE VTRGMRFVGG DATA SEQUENCE ESAGVGRVFE YFWKKDLLKV YKETRNGMLG PDYSTKFSPW LAFGCISPRF DATA SEQUENCE IYEEVQRYEK ERVANNSTYW VLFELIWRDY FRFLSIKCGN SLFHLGGPRN DATA SEQUENCE VQGKWSQDQK LFESWRDAKT GYPLIDANMK ELSTTGFMSN RGRQIVCSFL DATA SEQUENCE VRDMGLDWRM GAEWFETCLL DYDPCSNYGN WTYGAGVGND PREDRYFSIP DATA SEQUENCE KQAQNYDPEG EYVAFWLQQL RRLPKEKRHW PGRLMYMDTV VPLKHG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.117 176.300 -0.305 0.000 2.045 2 D CA 0.000 53.869 54.000 -0.218 0.000 0.868 2 D CB 0.000 40.894 40.800 0.156 0.000 0.688 3 H N -0.455 118.641 119.070 0.043 0.000 2.669 3 H HA 0.531 5.086 4.556 -0.002 0.000 0.318 3 H C -0.107 175.075 175.328 -0.244 0.000 1.429 3 H CA -0.496 55.524 56.048 -0.046 0.000 1.460 3 H CB 0.253 30.027 29.762 0.020 0.000 1.784 3 H HN 0.353 nan 8.280 nan 0.000 0.750 4 I N -0.310 120.254 120.570 -0.011 0.000 2.474 4 I HA 0.252 4.415 4.170 -0.011 0.000 0.287 4 I C -0.523 175.529 176.117 -0.109 0.000 1.048 4 I CA -0.397 60.814 61.300 -0.148 0.000 1.383 4 I CB 0.277 38.268 38.000 -0.014 0.000 1.412 4 I HN 0.310 nan 8.210 nan 0.000 0.531 5 H N 5.165 124.272 119.070 0.061 0.000 2.581 5 H HA 0.435 4.982 4.556 -0.016 0.000 0.308 5 H C -0.498 174.812 175.328 -0.029 0.000 1.040 5 H CA -0.845 55.211 56.048 0.013 0.000 1.231 5 H CB 0.868 30.619 29.762 -0.018 0.000 1.396 5 H HN 0.491 nan 8.280 nan 0.000 0.467 6 R N 2.240 122.794 120.500 0.089 0.000 2.537 6 R HA 0.195 4.528 4.340 -0.011 0.000 0.280 6 R C -0.738 175.561 176.300 -0.002 0.000 1.058 6 R CA -0.179 55.946 56.100 0.041 0.000 1.057 6 R CB 0.779 31.114 30.300 0.058 0.000 0.973 6 R HN 0.342 nan 8.270 nan 0.000 0.438 7 V N 6.232 126.114 119.914 -0.054 0.000 2.409 7 V HA 0.266 4.380 4.120 -0.011 0.000 0.290 7 V C -1.895 174.353 176.094 0.256 0.000 1.017 7 V CA -1.915 60.349 62.300 -0.061 0.000 0.841 7 V CB 1.585 33.085 31.823 -0.539 0.000 1.003 7 V HN 0.749 nan 8.190 nan 0.000 0.426 8 P HA 0.213 nan 4.420 nan 0.000 0.274 8 P C 0.313 177.651 177.300 0.063 0.000 1.246 8 P CA -0.282 62.864 63.100 0.077 0.000 0.795 8 P CB 1.516 33.233 31.700 0.029 0.000 1.006 9 A N 1.561 124.411 122.820 0.051 0.000 2.251 9 A HA 0.129 4.443 4.320 -0.011 0.000 0.209 9 A C 1.271 178.887 177.584 0.053 0.000 1.187 9 A CA 0.027 52.093 52.037 0.049 0.000 0.823 9 A CB -0.900 18.123 19.000 0.038 0.000 0.846 9 A HN 0.451 nan 8.150 nan 0.000 0.486 10 L N 1.263 122.523 121.223 0.061 0.000 2.499 10 L HA 0.117 4.451 4.340 -0.011 0.000 0.281 10 L C 1.340 178.230 176.870 0.034 0.000 1.234 10 L CA 0.003 54.879 54.840 0.059 0.000 0.839 10 L CB 0.100 42.200 42.059 0.069 0.000 1.104 10 L HN 0.425 nan 8.230 nan 0.000 0.500 11 T N -2.246 112.323 114.554 0.025 0.000 2.828 11 T HA 0.089 4.433 4.350 -0.011 0.000 0.290 11 T C 0.986 175.683 174.700 -0.005 0.000 1.019 11 T CA -0.805 61.301 62.100 0.010 0.000 1.031 11 T CB 1.153 70.024 68.868 0.006 0.000 1.001 11 T HN 0.530 nan 8.240 nan 0.000 0.531 12 E N 0.803 120.996 120.200 -0.011 0.000 2.160 12 E HA -0.134 4.210 4.350 -0.011 0.000 0.195 12 E C 1.970 178.547 176.600 -0.038 0.000 0.991 12 E CA 1.388 57.774 56.400 -0.023 0.000 0.810 12 E CB -0.172 29.515 29.700 -0.021 0.000 0.742 12 E HN 0.774 nan 8.360 nan 0.000 0.466 13 E N 0.670 120.850 120.200 -0.034 0.000 2.107 13 E HA -0.100 4.243 4.350 -0.011 0.000 0.191 13 E C 1.975 178.538 176.600 -0.062 0.000 0.982 13 E CA 0.779 57.152 56.400 -0.045 0.000 0.809 13 E CB -0.057 29.622 29.700 -0.034 0.000 0.756 13 E HN 0.327 nan 8.360 nan 0.000 0.459 14 E N 0.309 120.480 120.200 -0.049 0.000 2.077 14 E HA -0.152 4.192 4.350 -0.011 0.000 0.193 14 E C 2.077 178.610 176.600 -0.111 0.000 0.989 14 E CA 0.840 57.202 56.400 -0.064 0.000 0.800 14 E CB -0.128 29.567 29.700 -0.007 0.000 0.746 14 E HN 0.275 nan 8.360 nan 0.000 0.452 15 I N 1.618 122.136 120.570 -0.086 0.000 2.226 15 I HA -0.262 3.901 4.170 -0.011 0.000 0.245 15 I C 1.842 177.860 176.117 -0.166 0.000 1.100 15 I CA 1.025 62.254 61.300 -0.119 0.000 1.374 15 I CB -0.233 37.719 38.000 -0.081 0.000 1.057 15 I HN 0.031 nan 8.210 nan 0.000 0.413 16 D N 0.476 120.797 120.400 -0.131 0.000 2.144 16 D HA -0.140 4.493 4.640 -0.011 0.000 0.199 16 D C 2.388 178.584 176.300 -0.173 0.000 0.984 16 D CA 1.832 55.749 54.000 -0.138 0.000 0.834 16 D CB -0.159 40.587 40.800 -0.091 0.000 0.955 16 D HN 0.372 nan 8.370 nan 0.000 0.465 17 S N -0.054 115.543 115.700 -0.172 0.000 2.387 17 S HA -0.066 4.398 4.470 -0.011 0.000 0.226 17 S C 2.228 176.660 174.600 -0.279 0.000 1.026 17 S CA 0.522 58.608 58.200 -0.191 0.000 0.972 17 S CB -0.521 62.583 63.200 -0.160 0.000 0.814 17 S HN 0.064 nan 8.310 nan 0.000 0.477 18 V N 2.497 122.198 119.914 -0.354 0.000 2.358 18 V HA -0.064 4.049 4.120 -0.011 0.000 0.246 18 V C 3.139 178.964 176.094 -0.448 0.000 1.047 18 V CA 1.579 63.584 62.300 -0.491 0.000 1.035 18 V CB -1.424 30.039 31.823 -0.600 0.000 0.658 18 V HN 0.658 nan 8.190 nan 0.000 0.452 19 A N 0.012 122.549 122.820 -0.470 0.000 1.877 19 A HA -0.176 4.137 4.320 -0.011 0.000 0.216 19 A C 2.179 179.264 177.584 -0.833 0.000 1.186 19 A CA 1.903 53.477 52.037 -0.772 0.000 0.620 19 A CB -0.536 18.058 19.000 -0.677 0.000 0.822 19 A HN 0.492 nan 8.150 nan 0.000 0.443 20 I N -0.419 119.899 120.570 -0.419 0.000 2.226 20 I HA -0.289 3.874 4.170 -0.011 0.000 0.245 20 I C 2.467 178.486 176.117 -0.164 0.000 1.100 20 I CA 1.627 62.808 61.300 -0.197 0.000 1.374 20 I CB -0.266 37.665 38.000 -0.114 0.000 1.057 20 I HN 0.306 nan 8.210 nan 0.000 0.413 21 K N 0.050 120.322 120.400 -0.214 0.000 2.057 21 K HA -0.115 4.199 4.320 -0.011 0.000 0.206 21 K C 2.117 178.643 176.600 -0.124 0.000 1.050 21 K CA 1.768 57.955 56.287 -0.166 0.000 0.935 21 K CB -0.323 32.050 32.500 -0.212 0.000 0.715 21 K HN 0.321 nan 8.250 nan 0.000 0.439 22 T N 1.182 115.631 114.554 -0.175 0.000 2.737 22 T HA -0.070 4.274 4.350 -0.011 0.000 0.265 22 T C 1.674 176.469 174.700 0.158 0.000 1.038 22 T CA 1.151 63.243 62.100 -0.013 0.000 1.144 22 T CB -0.345 68.460 68.868 -0.105 0.000 0.866 22 T HN 0.176 nan 8.240 nan 0.000 0.434 23 F N 1.225 121.171 119.950 -0.007 0.000 2.161 23 F HA -0.117 4.404 4.527 -0.010 0.000 0.300 23 F C 2.719 178.521 175.800 0.004 0.000 1.089 23 F CA 0.819 58.812 58.000 -0.012 0.000 1.282 23 F CB -0.160 38.802 39.000 -0.064 0.000 1.010 23 F HN 0.228 nan 8.300 nan 0.000 0.485 24 E N 0.703 120.998 120.200 0.157 0.000 2.051 24 E HA -0.258 4.085 4.350 -0.011 0.000 0.192 24 E C 2.322 178.923 176.600 0.002 0.000 0.991 24 E CA 0.990 57.420 56.400 0.051 0.000 0.799 24 E CB -0.121 29.576 29.700 -0.006 0.000 0.748 24 E HN 0.203 nan 8.360 nan 0.000 0.449 25 R N -0.708 119.768 120.500 -0.040 0.000 2.105 25 R HA -0.171 4.162 4.340 -0.011 0.000 0.239 25 R C 1.032 177.125 176.300 -0.346 0.000 1.135 25 R CA 1.542 57.510 56.100 -0.220 0.000 0.967 25 R CB -0.072 30.034 30.300 -0.324 0.000 0.861 25 R HN 0.277 nan 8.270 nan 0.000 0.442 26 Y N -0.387 119.955 120.300 0.071 0.000 2.485 26 Y HA 0.392 4.935 4.550 -0.011 0.000 0.260 26 Y C 0.576 176.494 175.900 0.030 0.000 1.173 26 Y CA -0.192 57.949 58.100 0.069 0.000 1.252 26 Y CB 0.418 38.940 38.460 0.102 0.000 1.123 26 Y HN 0.083 nan 8.280 nan 0.000 0.524 27 A N 0.936 123.816 122.820 0.100 0.000 2.483 27 A HA 0.141 4.455 4.320 -0.011 0.000 0.238 27 A C 0.096 177.693 177.584 0.022 0.000 1.070 27 A CA -0.376 51.684 52.037 0.039 0.000 0.770 27 A CB 0.087 19.093 19.000 0.012 0.000 1.008 27 A HN 0.408 nan 8.150 nan 0.000 0.497 28 L N 3.932 125.154 121.223 -0.002 0.000 2.433 28 L HA 0.112 4.446 4.340 -0.011 0.000 0.275 28 L C -1.227 175.652 176.870 0.015 0.000 1.128 28 L CA -1.397 53.452 54.840 0.015 0.000 0.875 28 L CB 1.159 43.221 42.059 0.006 0.000 1.171 28 L HN 0.632 nan 8.230 nan 0.000 0.463 29 P HA -0.135 nan 4.420 nan 0.000 0.216 29 P C -0.136 177.184 177.300 0.033 0.000 1.157 29 P CA 0.920 64.034 63.100 0.023 0.000 0.880 29 P CB 0.262 31.977 31.700 0.026 0.000 0.791 30 S N -3.556 112.179 115.700 0.057 0.000 2.537 30 S HA 0.368 4.832 4.470 -0.011 0.000 0.271 30 S C 0.115 174.794 174.600 0.131 0.000 1.148 30 S CA -0.569 57.676 58.200 0.076 0.000 0.868 30 S CB 0.838 64.077 63.200 0.065 0.000 1.115 30 S HN -0.125 nan 8.310 nan 0.000 0.461 31 S N 2.066 117.866 115.700 0.167 0.000 2.557 31 S HA 0.062 4.526 4.470 -0.011 0.000 0.223 31 S C 1.944 176.656 174.600 0.186 0.000 0.969 31 S CA 0.318 58.692 58.200 0.290 0.000 0.927 31 S CB 0.034 63.484 63.200 0.418 0.000 0.806 31 S HN 0.921 nan 8.310 nan 0.000 0.489 32 S N 3.435 119.208 115.700 0.121 0.000 2.414 32 S HA -0.288 4.175 4.470 -0.011 0.000 0.238 32 S C 1.992 176.631 174.600 0.065 0.000 1.055 32 S CA 2.091 60.338 58.200 0.078 0.000 1.174 32 S CB -1.300 61.937 63.200 0.062 0.000 1.087 32 S HN 0.647 nan 8.310 nan 0.000 0.428 33 S N 0.859 116.604 115.700 0.075 0.000 2.584 33 S HA 0.073 4.537 4.470 -0.011 0.000 0.240 33 S C 0.513 175.133 174.600 0.034 0.000 0.975 33 S CA 0.357 58.590 58.200 0.057 0.000 0.949 33 S CB -0.875 62.367 63.200 0.070 0.000 0.761 33 S HN 0.984 nan 8.310 nan 0.000 0.536 34 V N 3.076 123.001 119.914 0.019 0.000 2.384 34 V HA 0.545 4.658 4.120 -0.011 0.000 0.287 34 V C -0.567 175.427 176.094 -0.168 0.000 1.020 34 V CA -1.051 61.187 62.300 -0.103 0.000 0.850 34 V CB 1.205 32.892 31.823 -0.228 0.000 0.987 34 V HN 0.459 nan 8.190 nan 0.000 0.436 35 K N 6.496 126.801 120.400 -0.157 0.000 2.234 35 K HA 0.524 4.838 4.320 -0.011 0.000 0.277 35 K C -0.161 176.316 176.600 -0.206 0.000 1.038 35 K CA -0.477 55.725 56.287 -0.141 0.000 0.888 35 K CB 1.699 34.149 32.500 -0.083 0.000 1.091 35 K HN 0.796 nan 8.250 nan 0.000 0.467 36 R N 1.420 121.790 120.500 -0.217 0.000 2.335 36 R HA 0.092 4.426 4.340 -0.011 0.000 0.210 36 R C 0.123 176.342 176.300 -0.135 0.000 0.892 36 R CA -0.333 55.623 56.100 -0.240 0.000 1.048 36 R CB 0.365 30.467 30.300 -0.330 0.000 1.067 36 R HN 0.529 nan 8.270 nan 0.000 0.524 37 K N 1.113 121.456 120.400 -0.094 0.000 2.466 37 K HA -0.067 4.247 4.320 -0.011 0.000 0.278 37 K C 0.773 177.346 176.600 -0.045 0.000 1.048 37 K CA 1.240 57.493 56.287 -0.055 0.000 1.088 37 K CB 0.206 32.683 32.500 -0.039 0.000 0.884 37 K HN 0.387 nan 8.250 nan 0.000 0.478 38 G N 3.444 112.225 108.800 -0.031 0.000 2.184 38 G HA2 -0.335 3.618 3.960 -0.011 0.000 0.264 38 G HA3 -0.335 3.618 3.960 -0.011 0.000 0.264 38 G C 0.643 175.530 174.900 -0.021 0.000 0.975 38 G CA 0.639 45.727 45.100 -0.021 0.000 0.642 38 G HN 0.726 nan 8.290 nan 0.000 0.536 39 K N 0.717 121.095 120.400 -0.037 0.000 2.486 39 K HA 0.357 4.671 4.320 -0.011 0.000 0.194 39 K C 1.726 178.322 176.600 -0.007 0.000 1.033 39 K CA 0.563 56.831 56.287 -0.031 0.000 1.004 39 K CB -0.097 32.364 32.500 -0.065 0.000 0.798 39 K HN 1.452 nan 8.250 nan 0.000 0.495 40 G N 0.812 109.611 108.800 -0.001 0.000 2.750 40 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.228 40 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.228 40 G C -0.359 174.562 174.900 0.034 0.000 1.367 40 G CA -0.654 44.458 45.100 0.021 0.000 0.871 40 G HN 0.000 nan 8.290 nan 0.000 0.560 41 V N 0.375 120.321 119.914 0.054 0.000 2.607 41 V HA 0.680 4.794 4.120 -0.011 0.000 0.289 41 V C 0.980 177.122 176.094 0.080 0.000 1.053 41 V CA 0.754 63.095 62.300 0.069 0.000 0.996 41 V CB 1.401 33.279 31.823 0.093 0.000 0.995 41 V HN 1.243 nan 8.190 nan 0.000 0.476 42 T N 4.831 119.442 114.554 0.094 0.000 2.903 42 T HA 0.686 5.029 4.350 -0.011 0.000 0.299 42 T C -0.991 173.787 174.700 0.129 0.000 1.093 42 T CA -0.437 61.748 62.100 0.141 0.000 1.002 42 T CB 1.153 70.167 68.868 0.243 0.000 1.127 42 T HN 0.411 nan 8.240 nan 0.000 0.488 43 I N 3.852 124.507 120.570 0.141 0.000 2.404 43 I HA 0.475 4.639 4.170 -0.011 0.000 0.293 43 I C -0.889 175.347 176.117 0.198 0.000 0.992 43 I CA -1.021 60.357 61.300 0.130 0.000 1.149 43 I CB 1.830 39.883 38.000 0.087 0.000 1.315 43 I HN 0.387 nan 8.210 nan 0.000 0.446 44 L N 7.600 128.936 121.223 0.189 0.000 2.276 44 L HA 0.400 4.733 4.340 -0.011 0.000 0.286 44 L C -1.240 175.750 176.870 0.200 0.000 1.024 44 L CA -0.193 54.730 54.840 0.137 0.000 0.826 44 L CB 0.794 42.857 42.059 0.007 0.000 1.211 44 L HN 0.577 nan 8.230 nan 0.000 0.422 45 W N 7.147 128.437 121.300 -0.015 0.000 2.308 45 W HA 0.434 5.088 4.660 -0.011 0.000 0.311 45 W C -1.398 175.139 176.519 0.031 0.000 1.088 45 W CA -1.537 55.838 57.345 0.049 0.000 1.309 45 W CB 0.288 29.769 29.460 0.035 0.000 1.229 45 W HN 0.360 nan 8.180 nan 0.000 0.427 46 F N 6.538 126.618 119.950 0.216 0.000 2.384 46 F HA 0.445 4.965 4.527 -0.011 0.000 0.338 46 F C 1.378 177.188 175.800 0.018 0.000 1.103 46 F CA -0.007 58.068 58.000 0.124 0.000 1.157 46 F CB 1.137 40.322 39.000 0.308 0.000 1.167 46 F HN 0.395 nan 8.300 nan 0.000 0.529 47 R N 0.827 121.423 120.500 0.160 0.000 2.588 47 R HA 0.238 4.571 4.340 -0.011 0.000 0.115 47 R C -0.161 176.286 176.300 0.244 0.000 1.578 47 R CA -0.511 55.650 56.100 0.102 0.000 1.329 47 R CB 0.080 30.226 30.300 -0.257 0.000 1.152 47 R HN 0.390 nan 8.270 nan 0.000 0.437 48 N N 2.356 121.105 118.700 0.082 0.000 2.761 48 N HA 0.076 4.809 4.740 -0.011 0.000 0.317 48 N C -1.307 174.245 175.510 0.069 0.000 1.546 48 N CA 0.290 53.385 53.050 0.075 0.000 1.015 48 N CB 0.755 39.188 38.487 -0.089 0.000 1.343 48 N HN 0.360 nan 8.380 nan 0.000 0.504 49 D N -0.508 120.004 120.400 0.187 0.000 2.992 49 D HA 0.042 4.676 4.640 -0.011 0.000 0.372 49 D C 0.087 176.608 176.300 0.368 0.000 1.374 49 D CA -0.296 53.815 54.000 0.185 0.000 0.769 49 D CB -0.650 40.256 40.800 0.177 0.000 1.215 49 D HN 0.091 nan 8.370 nan 0.000 0.473 50 L N 1.605 122.993 121.223 0.275 0.000 2.416 50 L HA 0.265 4.599 4.340 -0.011 0.000 0.243 50 L C 0.617 177.533 176.870 0.077 0.000 1.373 50 L CA 0.113 55.031 54.840 0.130 0.000 1.227 50 L CB -0.873 41.201 42.059 0.025 0.000 1.428 50 L HN 0.193 nan 8.230 nan 0.000 0.425 51 R N -1.128 119.471 120.500 0.165 0.000 2.733 51 R HA 0.549 4.882 4.340 -0.011 0.000 0.272 51 R C -0.649 175.718 176.300 0.111 0.000 1.029 51 R CA -1.019 55.128 56.100 0.079 0.000 0.888 51 R CB 1.453 31.784 30.300 0.052 0.000 1.251 51 R HN -0.164 nan 8.270 nan 0.000 0.464 52 V N 0.473 120.365 119.914 -0.036 0.000 2.788 52 V HA 0.181 4.295 4.120 -0.011 0.000 0.241 52 V C 1.124 177.144 176.094 -0.124 0.000 1.083 52 V CA 0.231 62.472 62.300 -0.100 0.000 1.103 52 V CB -0.049 31.587 31.823 -0.311 0.000 0.800 52 V HN 0.488 nan 8.190 nan 0.000 0.476 53 L N 1.665 122.788 121.223 -0.166 0.000 2.485 53 L HA 0.053 4.386 4.340 -0.011 0.000 0.275 53 L C 0.851 177.666 176.870 -0.092 0.000 1.207 53 L CA 0.583 55.334 54.840 -0.149 0.000 0.855 53 L CB -0.240 41.689 42.059 -0.216 0.000 1.114 53 L HN 0.443 nan 8.230 nan 0.000 0.485 54 D N 2.041 122.403 120.400 -0.063 0.000 2.692 54 D HA -0.256 4.378 4.640 -0.011 0.000 0.233 54 D C -0.259 176.062 176.300 0.035 0.000 1.172 54 D CA 0.601 54.593 54.000 -0.012 0.000 0.636 54 D CB -0.668 40.120 40.800 -0.020 0.000 1.028 54 D HN 0.493 nan 8.370 nan 0.000 0.419 55 N N 0.909 119.645 118.700 0.061 0.000 2.558 55 N HA 0.126 4.860 4.740 -0.011 0.000 0.242 55 N C 0.297 175.893 175.510 0.143 0.000 0.979 55 N CA -0.500 52.630 53.050 0.135 0.000 0.931 55 N CB 1.065 39.624 38.487 0.120 0.000 1.122 55 N HN 0.012 nan 8.380 nan 0.000 0.508 56 D N 2.398 122.912 120.400 0.190 0.000 2.178 56 D HA -0.085 4.549 4.640 -0.011 0.000 0.201 56 D C 1.527 177.841 176.300 0.024 0.000 0.980 56 D CA 0.859 54.951 54.000 0.152 0.000 0.842 56 D CB 0.223 41.145 40.800 0.203 0.000 0.948 56 D HN 0.675 nan 8.370 nan 0.000 0.472 57 A N 0.887 123.597 122.820 -0.183 0.000 1.873 57 A HA -0.137 4.176 4.320 -0.011 0.000 0.215 57 A C 2.162 179.587 177.584 -0.264 0.000 1.186 57 A CA 0.946 52.778 52.037 -0.342 0.000 0.616 57 A CB -0.684 17.917 19.000 -0.666 0.000 0.823 57 A HN 0.249 nan 8.150 nan 0.000 0.442 58 L N -1.626 119.498 121.223 -0.166 0.000 2.046 58 L HA -0.149 4.185 4.340 -0.011 0.000 0.208 58 L C 2.286 179.125 176.870 -0.053 0.000 1.077 58 L CA 2.412 57.187 54.840 -0.108 0.000 0.747 58 L CB -0.960 41.078 42.059 -0.035 0.000 0.896 58 L HN 0.504 nan 8.230 nan 0.000 0.432 59 Y N 0.366 120.622 120.300 -0.073 0.000 2.145 59 Y HA -0.296 4.248 4.550 -0.011 0.000 0.286 59 Y C 2.641 178.543 175.900 0.004 0.000 1.145 59 Y CA 2.358 60.471 58.100 0.020 0.000 1.148 59 Y CB -0.158 38.318 38.460 0.026 0.000 0.981 59 Y HN 0.227 nan 8.280 nan 0.000 0.507 60 K N 0.712 121.056 120.400 -0.093 0.000 2.148 60 K HA -0.071 4.243 4.320 -0.011 0.000 0.204 60 K C 2.061 178.198 176.600 -0.771 0.000 1.050 60 K CA 1.383 57.456 56.287 -0.356 0.000 0.942 60 K CB -0.735 31.535 32.500 -0.383 0.000 0.724 60 K HN 0.365 nan 8.250 nan 0.000 0.446 61 A N -0.292 122.012 122.820 -0.860 0.000 1.873 61 A HA -0.137 4.177 4.320 -0.011 0.000 0.215 61 A C 2.171 179.626 177.584 -0.215 0.000 1.186 61 A CA 1.512 53.161 52.037 -0.647 0.000 0.616 61 A CB -1.184 17.647 19.000 -0.282 0.000 0.823 61 A HN 0.656 nan 8.150 nan 0.000 0.442 62 W N 1.928 123.021 121.300 -0.345 0.000 2.358 62 W HA -0.213 4.440 4.660 -0.010 0.000 0.303 62 W C 2.456 178.799 176.519 -0.293 0.000 1.208 62 W CA 2.554 59.732 57.345 -0.277 0.000 1.274 62 W CB -0.333 28.945 29.460 -0.304 0.000 1.138 62 W HN 0.389 nan 8.180 nan 0.000 0.515 63 S N -0.624 114.779 115.700 -0.494 0.000 2.522 63 S HA -0.062 4.402 4.470 -0.011 0.000 0.227 63 S C 1.405 175.769 174.600 -0.393 0.000 0.986 63 S CA 0.802 58.605 58.200 -0.662 0.000 0.929 63 S CB -0.826 62.081 63.200 -0.488 0.000 0.769 63 S HN 0.272 nan 8.310 nan 0.000 0.529 64 S N 0.638 116.179 115.700 -0.266 0.000 2.664 64 S HA 0.493 4.956 4.470 -0.011 0.000 0.245 64 S C 0.257 174.822 174.600 -0.058 0.000 1.019 64 S CA -0.050 58.088 58.200 -0.104 0.000 0.996 64 S CB -0.114 63.113 63.200 0.045 0.000 0.878 64 S HN 0.670 nan 8.310 nan 0.000 0.493 65 S N 0.719 116.335 115.700 -0.141 0.000 2.705 65 S HA 0.600 5.063 4.470 -0.011 0.000 0.280 65 S C -0.746 173.770 174.600 -0.141 0.000 1.174 65 S CA -0.196 57.957 58.200 -0.079 0.000 0.823 65 S CB 1.188 64.385 63.200 -0.005 0.000 1.162 65 S HN 0.189 nan 8.310 nan 0.000 0.487 66 D N -1.004 119.353 120.400 -0.071 0.000 2.474 66 D HA 0.276 4.910 4.640 -0.011 0.000 0.213 66 D C -0.067 176.225 176.300 -0.012 0.000 1.120 66 D CA 0.103 54.062 54.000 -0.069 0.000 0.836 66 D CB 0.469 41.243 40.800 -0.043 0.000 1.019 66 D HN 0.519 nan 8.370 nan 0.000 0.507 67 T N 0.282 114.845 114.554 0.014 0.000 2.993 67 T HA 0.525 4.869 4.350 -0.011 0.000 0.312 67 T C -0.797 173.941 174.700 0.063 0.000 1.115 67 T CA -0.561 61.569 62.100 0.050 0.000 1.027 67 T CB 1.862 70.762 68.868 0.053 0.000 1.116 67 T HN 0.008 nan 8.240 nan 0.000 0.464 68 I N 2.798 123.419 120.570 0.086 0.000 2.509 68 I HA 0.531 4.694 4.170 -0.011 0.000 0.293 68 I C -1.124 175.053 176.117 0.099 0.000 1.020 68 I CA -1.138 60.221 61.300 0.099 0.000 1.088 68 I CB 2.115 40.190 38.000 0.126 0.000 1.267 68 I HN 0.339 nan 8.210 nan 0.000 0.430 69 L N 9.008 130.278 121.223 0.078 0.000 2.337 69 L HA 0.607 4.941 4.340 -0.011 0.000 0.269 69 L C -2.676 174.292 176.870 0.163 0.000 1.018 69 L CA -1.962 52.915 54.840 0.061 0.000 0.876 69 L CB 0.777 42.734 42.059 -0.169 0.000 1.236 69 L HN 0.210 nan 8.230 nan 0.000 0.436 70 P HA 0.339 nan 4.420 nan 0.000 0.276 70 P C -1.220 176.323 177.300 0.405 0.000 1.235 70 P CA -0.093 63.239 63.100 0.387 0.000 0.772 70 P CB 1.369 33.331 31.700 0.435 0.000 0.871 71 V N 4.102 124.295 119.914 0.466 0.000 2.841 71 V HA 0.442 4.556 4.120 -0.011 0.000 0.310 71 V C -1.224 175.203 176.094 0.554 0.000 1.090 71 V CA -0.681 61.863 62.300 0.407 0.000 0.930 71 V CB 2.108 34.083 31.823 0.255 0.000 1.014 71 V HN 0.402 nan 8.190 nan 0.000 0.425 72 Y N 2.971 123.469 120.300 0.329 0.000 2.373 72 Y HA 0.666 5.210 4.550 -0.011 0.000 0.336 72 Y C -0.504 175.556 175.900 0.266 0.000 0.979 72 Y CA -0.716 57.586 58.100 0.337 0.000 1.080 72 Y CB 1.697 40.284 38.460 0.211 0.000 1.190 72 Y HN 0.709 nan 8.280 nan 0.000 0.446 73 C N 7.146 126.203 119.300 -0.405 0.000 2.303 73 C HA 0.433 4.886 4.460 -0.011 0.000 0.326 73 C C -0.216 174.548 174.990 -0.376 0.000 1.285 73 C CA -1.052 57.827 59.018 -0.233 0.000 1.675 73 C CB 0.208 27.883 27.740 -0.108 0.000 2.289 73 C HN 0.806 nan 8.230 nan 0.000 0.512 74 L N 4.263 125.479 121.223 -0.012 0.000 2.334 74 L HA 0.243 4.576 4.340 -0.011 0.000 0.286 74 L C 0.285 177.233 176.870 0.129 0.000 1.108 74 L CA 0.612 55.563 54.840 0.184 0.000 0.875 74 L CB -0.333 41.898 42.059 0.285 0.000 1.246 74 L HN 0.625 nan 8.230 nan 0.000 0.439 75 D N 6.953 127.410 120.400 0.094 0.000 2.382 75 D HA 0.054 4.688 4.640 -0.011 0.000 0.259 75 D C -1.466 174.878 176.300 0.074 0.000 1.224 75 D CA -1.530 52.504 54.000 0.057 0.000 0.894 75 D CB 1.552 42.373 40.800 0.035 0.000 1.127 75 D HN 0.379 nan 8.370 nan 0.000 0.487 76 P HA -0.159 nan 4.420 nan 0.000 0.219 76 P C 1.034 178.081 177.300 -0.423 0.000 1.146 76 P CA 0.883 63.954 63.100 -0.048 0.000 0.808 76 P CB 0.336 32.031 31.700 -0.009 0.000 0.779 77 R N -0.845 119.429 120.500 -0.377 0.000 2.189 77 R HA -0.032 4.302 4.340 -0.011 0.000 0.223 77 R C 2.272 178.387 176.300 -0.308 0.000 1.092 77 R CA 0.428 56.251 56.100 -0.462 0.000 0.989 77 R CB -0.860 29.361 30.300 -0.133 0.000 0.876 77 R HN 0.155 nan 8.270 nan 0.000 0.457 78 L N -0.322 120.756 121.223 -0.240 0.000 2.362 78 L HA -0.027 4.306 4.340 -0.011 0.000 0.219 78 L C 0.379 176.843 176.870 -0.676 0.000 1.134 78 L CA 1.596 56.203 54.840 -0.389 0.000 0.807 78 L CB 0.140 41.960 42.059 -0.398 0.000 0.927 78 L HN 0.007 nan 8.230 nan 0.000 0.447 79 F N -2.024 117.878 119.950 -0.080 0.000 2.855 79 F HA 0.285 4.805 4.527 -0.011 0.000 0.317 79 F C 1.239 177.099 175.800 0.100 0.000 1.169 79 F CA -0.466 57.541 58.000 0.013 0.000 1.299 79 F CB -0.275 38.745 39.000 0.034 0.000 0.962 79 F HN 0.093 nan 8.300 nan 0.000 0.506 80 H N -0.817 118.311 119.070 0.097 0.000 3.696 80 H HA 0.489 5.038 4.556 -0.011 0.000 0.149 80 H C 0.567 175.922 175.328 0.045 0.000 1.577 80 H CA 0.016 56.105 56.048 0.068 0.000 1.521 80 H CB 0.441 30.218 29.762 0.024 0.000 0.731 80 H HN 0.037 nan 8.280 nan 0.000 0.683 81 T N -0.689 113.960 114.554 0.158 0.000 2.887 81 T HA 0.282 4.625 4.350 -0.011 0.000 0.292 81 T C -0.071 174.628 174.700 -0.002 0.000 1.087 81 T CA -0.944 61.200 62.100 0.074 0.000 1.009 81 T CB 1.531 70.426 68.868 0.045 0.000 1.203 81 T HN 0.611 nan 8.240 nan 0.000 0.518 82 T N -0.759 113.788 114.554 -0.012 0.000 2.856 82 T HA 0.126 4.470 4.350 -0.011 0.000 0.306 82 T C 1.187 175.786 174.700 -0.169 0.000 1.062 82 T CA -0.342 61.715 62.100 -0.071 0.000 1.083 82 T CB 0.302 69.145 68.868 -0.040 0.000 0.984 82 T HN 0.792 nan 8.240 nan 0.000 0.542 83 H N 1.284 120.158 119.070 -0.327 0.000 2.251 83 H HA -0.125 4.424 4.556 -0.011 0.000 0.294 83 H C 1.369 176.288 175.328 -0.681 0.000 1.078 83 H CA 2.347 58.066 56.048 -0.548 0.000 1.246 83 H CB -0.199 29.098 29.762 -0.775 0.000 1.358 83 H HN 0.729 nan 8.280 nan 0.000 0.488 84 F N -1.041 118.732 119.950 -0.295 0.000 2.262 84 F HA 0.044 4.564 4.527 -0.011 0.000 0.292 84 F C 1.859 177.027 175.800 -1.054 0.000 1.081 84 F CA 0.375 57.956 58.000 -0.698 0.000 1.355 84 F CB -0.184 38.261 39.000 -0.926 0.000 1.069 84 F HN 0.044 nan 8.300 nan 0.000 0.506 85 F N -0.360 119.397 119.950 -0.322 0.000 2.661 85 F HA 0.239 4.760 4.527 -0.010 0.000 0.306 85 F C 0.111 175.546 175.800 -0.608 0.000 1.094 85 F CA -0.788 56.863 58.000 -0.582 0.000 1.254 85 F CB -1.240 37.141 39.000 -1.032 0.000 1.040 85 F HN -0.144 nan 8.300 nan 0.000 0.562 86 N N 0.401 118.906 118.700 -0.325 0.000 2.714 86 N HA -0.236 4.498 4.740 -0.011 0.000 0.252 86 N C -0.708 174.859 175.510 0.095 0.000 1.014 86 N CA 0.272 53.248 53.050 -0.124 0.000 0.735 86 N CB -1.481 36.967 38.487 -0.065 0.000 0.924 86 N HN 0.054 nan 8.380 nan 0.000 0.540 87 F N -0.158 119.900 119.950 0.179 0.000 2.362 87 F HA 0.478 4.999 4.527 -0.009 0.000 0.311 87 F C -1.478 174.416 175.800 0.158 0.000 1.161 87 F CA -2.811 55.333 58.000 0.241 0.000 1.085 87 F CB -0.487 38.743 39.000 0.383 0.000 1.311 87 F HN -0.168 nan 8.300 nan 0.000 0.524 88 P HA 0.041 nan 4.420 nan 0.000 0.268 88 P C 0.350 177.726 177.300 0.125 0.000 1.204 88 P CA 0.052 63.279 63.100 0.211 0.000 0.768 88 P CB 0.675 32.486 31.700 0.184 0.000 0.842 89 K N 2.099 122.539 120.400 0.068 0.000 2.057 89 K HA -0.040 4.274 4.320 -0.011 0.000 0.207 89 K C 0.112 176.641 176.600 -0.119 0.000 1.049 89 K CA 1.789 58.053 56.287 -0.038 0.000 0.931 89 K CB -0.349 32.112 32.500 -0.064 0.000 0.714 89 K HN 0.384 nan 8.250 nan 0.000 0.440 90 T N 0.658 115.148 114.554 -0.107 0.000 2.906 90 T HA 0.506 4.850 4.350 -0.011 0.000 0.302 90 T C -0.229 174.504 174.700 0.054 0.000 1.002 90 T CA -0.578 61.458 62.100 -0.108 0.000 0.988 90 T CB 1.480 70.143 68.868 -0.343 0.000 0.972 90 T HN 0.312 nan 8.240 nan 0.000 0.447 91 G N 1.206 110.007 108.800 0.002 0.000 2.636 91 G HA2 0.454 4.408 3.960 -0.011 0.000 0.246 91 G HA3 0.454 4.408 3.960 -0.011 0.000 0.246 91 G C 1.228 176.181 174.900 0.088 0.000 1.216 91 G CA -0.154 44.956 45.100 0.016 0.000 0.854 91 G HN 0.825 nan 8.290 nan 0.000 0.572 92 A N 0.489 123.359 122.820 0.083 0.000 1.908 92 A HA -0.083 4.230 4.320 -0.011 0.000 0.218 92 A C 2.424 180.062 177.584 0.091 0.000 1.181 92 A CA 1.507 53.603 52.037 0.099 0.000 0.627 92 A CB -0.451 18.594 19.000 0.074 0.000 0.818 92 A HN 0.561 nan 8.150 nan 0.000 0.445 93 L N -1.461 119.795 121.223 0.054 0.000 2.056 93 L HA -0.151 4.182 4.340 -0.011 0.000 0.207 93 L C 2.813 179.735 176.870 0.087 0.000 1.078 93 L CA 1.795 56.670 54.840 0.058 0.000 0.749 93 L CB -0.465 41.604 42.059 0.017 0.000 0.901 93 L HN 0.454 nan 8.230 nan 0.000 0.433 94 R N 0.290 120.837 120.500 0.078 0.000 2.115 94 R HA -0.100 4.233 4.340 -0.011 0.000 0.230 94 R C 2.266 178.714 176.300 0.248 0.000 1.111 94 R CA 1.207 57.400 56.100 0.156 0.000 0.976 94 R CB -0.362 30.029 30.300 0.151 0.000 0.870 94 R HN 0.353 nan 8.270 nan 0.000 0.445 95 G N -0.483 108.462 108.800 0.241 0.000 2.418 95 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.217 95 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.217 95 G C 1.420 176.428 174.900 0.181 0.000 1.158 95 G CA 0.732 46.018 45.100 0.310 0.000 0.771 95 G HN 0.500 nan 8.290 nan 0.000 0.545 96 G N 0.219 109.100 108.800 0.134 0.000 2.418 96 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.217 96 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.217 96 G C 1.619 176.549 174.900 0.050 0.000 1.158 96 G CA 0.828 45.975 45.100 0.079 0.000 0.771 96 G HN 0.359 nan 8.290 nan 0.000 0.545 97 F N 0.865 120.758 119.950 -0.096 0.000 2.134 97 F HA -0.007 4.513 4.527 -0.011 0.000 0.299 97 F C 2.306 177.866 175.800 -0.400 0.000 1.097 97 F CA 1.287 59.153 58.000 -0.224 0.000 1.264 97 F CB -0.152 38.694 39.000 -0.257 0.000 1.001 97 F HN 0.125 nan 8.300 nan 0.000 0.479 98 L N 0.199 121.289 121.223 -0.223 0.000 2.012 98 L HA -0.245 4.089 4.340 -0.011 0.000 0.210 98 L C 2.110 178.813 176.870 -0.278 0.000 1.073 98 L CA 1.861 56.477 54.840 -0.372 0.000 0.748 98 L CB -0.820 41.276 42.059 0.061 0.000 0.891 98 L HN 0.116 nan 8.230 nan 0.000 0.431 99 M N -0.451 119.064 119.600 -0.141 0.000 2.108 99 M HA -0.199 4.275 4.480 -0.011 0.000 0.261 99 M C 2.203 178.385 176.300 -0.197 0.000 1.066 99 M CA 1.635 56.857 55.300 -0.130 0.000 1.107 99 M CB -1.391 31.171 32.600 -0.063 0.000 1.356 99 M HN 0.399 nan 8.290 nan 0.000 0.406 100 E N -0.459 119.593 120.200 -0.248 0.000 2.110 100 E HA -0.176 4.167 4.350 -0.011 0.000 0.193 100 E C 2.212 178.613 176.600 -0.331 0.000 0.988 100 E CA 1.411 57.649 56.400 -0.270 0.000 0.804 100 E CB -0.216 29.303 29.700 -0.302 0.000 0.745 100 E HN 0.488 nan 8.360 nan 0.000 0.458 101 C N 0.741 119.757 119.300 -0.472 0.000 2.429 101 C HA -0.112 4.342 4.460 -0.011 0.000 0.277 101 C C 2.604 177.407 174.990 -0.313 0.000 1.262 101 C CA 0.473 59.239 59.018 -0.420 0.000 1.733 101 C CB -0.902 26.523 27.740 -0.525 0.000 2.010 101 C HN 0.392 nan 8.230 nan 0.000 0.483 102 L N 0.133 121.163 121.223 -0.321 0.000 2.056 102 L HA -0.110 4.224 4.340 -0.011 0.000 0.207 102 L C 2.614 179.356 176.870 -0.212 0.000 1.078 102 L CA 1.103 55.762 54.840 -0.302 0.000 0.749 102 L CB -0.822 41.057 42.059 -0.299 0.000 0.901 102 L HN 0.185 nan 8.230 nan 0.000 0.433 103 V N 0.265 120.074 119.914 -0.175 0.000 2.287 103 V HA -0.349 3.764 4.120 -0.011 0.000 0.248 103 V C 2.194 178.208 176.094 -0.132 0.000 1.053 103 V CA 2.331 64.553 62.300 -0.130 0.000 1.027 103 V CB -0.490 31.267 31.823 -0.110 0.000 0.646 103 V HN 0.493 nan 8.190 nan 0.000 0.447 104 D N -0.571 119.742 120.400 -0.146 0.000 2.144 104 D HA -0.164 4.470 4.640 -0.011 0.000 0.200 104 D C 1.930 178.153 176.300 -0.128 0.000 0.978 104 D CA 1.011 54.940 54.000 -0.119 0.000 0.833 104 D CB -0.094 40.640 40.800 -0.111 0.000 0.961 104 D HN 0.281 nan 8.370 nan 0.000 0.470 105 L N 0.898 122.013 121.223 -0.181 0.000 2.017 105 L HA -0.058 4.275 4.340 -0.011 0.000 0.208 105 L C 2.299 179.040 176.870 -0.215 0.000 1.073 105 L CA 1.770 56.472 54.840 -0.230 0.000 0.745 105 L CB -0.770 41.069 42.059 -0.367 0.000 0.894 105 L HN -0.031 nan 8.230 nan 0.000 0.432 106 R N -0.130 120.255 120.500 -0.193 0.000 2.083 106 R HA -0.254 4.080 4.340 -0.011 0.000 0.237 106 R C 2.464 178.672 176.300 -0.152 0.000 1.137 106 R CA 2.099 58.100 56.100 -0.165 0.000 0.951 106 R CB -0.392 29.831 30.300 -0.128 0.000 0.851 106 R HN 0.469 nan 8.270 nan 0.000 0.434 107 K N 0.076 120.401 120.400 -0.125 0.000 2.032 107 K HA -0.158 4.155 4.320 -0.011 0.000 0.209 107 K C 1.634 178.177 176.600 -0.095 0.000 1.048 107 K CA 1.908 58.135 56.287 -0.101 0.000 0.927 107 K CB -0.104 32.350 32.500 -0.075 0.000 0.712 107 K HN 0.252 nan 8.250 nan 0.000 0.441 108 N N 0.835 119.479 118.700 -0.094 0.000 2.244 108 N HA -0.102 4.631 4.740 -0.011 0.000 0.183 108 N C 1.868 177.280 175.510 -0.165 0.000 1.016 108 N CA 0.878 53.864 53.050 -0.106 0.000 0.866 108 N CB -0.083 38.343 38.487 -0.102 0.000 0.980 108 N HN 0.239 nan 8.380 nan 0.000 0.430 109 L N 0.484 121.612 121.223 -0.158 0.000 2.072 109 L HA -0.015 4.318 4.340 -0.011 0.000 0.205 109 L C 2.327 179.105 176.870 -0.154 0.000 1.079 109 L CA 0.802 55.555 54.840 -0.146 0.000 0.752 109 L CB -0.284 41.699 42.059 -0.127 0.000 0.906 109 L HN 0.107 nan 8.230 nan 0.000 0.436 110 M N -0.479 119.021 119.600 -0.167 0.000 2.149 110 M HA -0.228 4.245 4.480 -0.011 0.000 0.261 110 M C 2.114 178.337 176.300 -0.128 0.000 1.064 110 M CA 1.696 56.895 55.300 -0.169 0.000 1.102 110 M CB -0.358 32.139 32.600 -0.171 0.000 1.369 110 M HN 0.128 nan 8.290 nan 0.000 0.408 111 K N 0.008 120.341 120.400 -0.112 0.000 2.280 111 K HA -0.084 4.229 4.320 -0.011 0.000 0.202 111 K C 1.382 177.921 176.600 -0.101 0.000 1.047 111 K CA 0.778 57.012 56.287 -0.089 0.000 0.942 111 K CB -0.083 32.379 32.500 -0.064 0.000 0.739 111 K HN 0.394 nan 8.250 nan 0.000 0.457 112 R N -0.175 120.248 120.500 -0.129 0.000 2.427 112 R HA 0.095 4.429 4.340 -0.011 0.000 0.262 112 R C 0.640 176.880 176.300 -0.100 0.000 0.943 112 R CA 0.531 56.552 56.100 -0.131 0.000 1.081 112 R CB 0.866 31.059 30.300 -0.179 0.000 1.166 112 R HN 0.355 nan 8.270 nan 0.000 0.534 113 G N 1.138 109.883 108.800 -0.092 0.000 2.141 113 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.242 113 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.242 113 G C 0.113 174.965 174.900 -0.080 0.000 0.982 113 G CA 0.058 45.115 45.100 -0.072 0.000 0.662 113 G HN 0.205 nan 8.290 nan 0.000 0.527 114 L N -1.400 119.755 121.223 -0.114 0.000 2.422 114 L HA 0.817 5.150 4.340 -0.011 0.000 0.263 114 L C 0.458 177.156 176.870 -0.286 0.000 1.110 114 L CA -1.211 53.551 54.840 -0.130 0.000 1.065 114 L CB 1.443 43.471 42.059 -0.051 0.000 1.701 114 L HN 0.162 nan 8.230 nan 0.000 0.548 115 N N -0.644 117.842 118.700 -0.356 0.000 3.179 115 N HA 0.409 5.143 4.740 -0.011 0.000 0.250 115 N C -2.200 173.162 175.510 -0.245 0.000 1.507 115 N CA -0.474 52.232 53.050 -0.573 0.000 0.883 115 N CB 1.777 39.369 38.487 -1.492 0.000 1.435 115 N HN 0.329 nan 8.380 nan 0.000 0.532 116 L N 1.821 122.978 121.223 -0.111 0.000 2.343 116 L HA 0.596 4.929 4.340 -0.011 0.000 0.278 116 L C -1.301 175.820 176.870 0.419 0.000 0.996 116 L CA -0.709 54.226 54.840 0.158 0.000 0.831 116 L CB 1.088 43.149 42.059 0.004 0.000 1.232 116 L HN 0.542 nan 8.230 nan 0.000 0.413 117 L N 6.561 128.108 121.223 0.540 0.000 2.313 117 L HA 0.505 4.839 4.340 -0.011 0.000 0.282 117 L C -0.787 176.253 176.870 0.283 0.000 1.092 117 L CA 0.513 55.601 54.840 0.414 0.000 0.831 117 L CB 0.282 42.434 42.059 0.156 0.000 1.159 117 L HN 0.539 nan 8.230 nan 0.000 0.442 118 I N 6.142 126.857 120.570 0.242 0.000 2.378 118 I HA 0.519 4.683 4.170 -0.011 0.000 0.291 118 I C -0.164 176.050 176.117 0.162 0.000 0.992 118 I CA -0.733 60.703 61.300 0.228 0.000 1.154 118 I CB 1.020 39.143 38.000 0.205 0.000 1.315 118 I HN 0.530 nan 8.210 nan 0.000 0.448 119 R N 3.571 124.160 120.500 0.148 0.000 2.744 119 R HA 0.521 4.855 4.340 -0.011 0.000 0.279 119 R C -1.174 175.178 176.300 0.086 0.000 0.977 119 R CA -0.887 55.267 56.100 0.089 0.000 0.906 119 R CB 2.430 32.761 30.300 0.052 0.000 1.197 119 R HN 0.457 nan 8.270 nan 0.000 0.463 120 S N 0.372 116.112 115.700 0.066 0.000 2.429 120 S HA 0.810 5.274 4.470 -0.011 0.000 0.302 120 S C 0.006 174.629 174.600 0.038 0.000 1.115 120 S CA -0.180 58.058 58.200 0.064 0.000 1.095 120 S CB 1.576 64.809 63.200 0.056 0.000 0.987 120 S HN 0.856 nan 8.310 nan 0.000 0.474 121 G N 2.678 111.497 108.800 0.032 0.000 2.356 121 G HA2 0.146 4.100 3.960 -0.011 0.000 0.300 121 G HA3 0.146 4.100 3.960 -0.011 0.000 0.300 121 G C -1.932 172.963 174.900 -0.007 0.000 1.331 121 G CA -1.114 43.993 45.100 0.012 0.000 0.905 121 G HN 0.527 nan 8.290 nan 0.000 0.587 122 K N 1.132 121.521 120.400 -0.019 0.000 2.322 122 K HA 0.309 4.623 4.320 -0.011 0.000 0.283 122 K C -1.658 174.887 176.600 -0.091 0.000 1.042 122 K CA -1.375 54.891 56.287 -0.036 0.000 0.958 122 K CB 1.806 34.291 32.500 -0.026 0.000 0.984 122 K HN 0.076 nan 8.250 nan 0.000 0.473 123 P HA -0.260 nan 4.420 nan 0.000 0.216 123 P C 0.874 177.970 177.300 -0.340 0.000 1.150 123 P CA 1.234 64.138 63.100 -0.327 0.000 0.843 123 P CB 0.168 31.616 31.700 -0.420 0.000 0.787 124 E N 0.179 120.247 120.200 -0.219 0.000 2.409 124 E HA -0.184 4.159 4.350 -0.011 0.000 0.198 124 E C 1.267 177.789 176.600 -0.129 0.000 1.024 124 E CA 1.233 57.530 56.400 -0.172 0.000 0.861 124 E CB -0.542 29.099 29.700 -0.097 0.000 0.788 124 E HN 0.396 nan 8.360 nan 0.000 0.521 125 E N 0.265 120.397 120.200 -0.114 0.000 2.206 125 E HA 0.167 4.510 4.350 -0.011 0.000 0.195 125 E C 2.229 178.776 176.600 -0.088 0.000 0.935 125 E CA 0.079 56.431 56.400 -0.081 0.000 0.875 125 E CB 0.185 29.854 29.700 -0.053 0.000 0.841 125 E HN 0.173 nan 8.360 nan 0.000 0.477 126 I N 1.321 121.826 120.570 -0.108 0.000 2.233 126 I HA -0.238 3.926 4.170 -0.011 0.000 0.243 126 I C 2.259 178.309 176.117 -0.112 0.000 1.093 126 I CA 0.996 62.239 61.300 -0.095 0.000 1.380 126 I CB -0.131 37.813 38.000 -0.093 0.000 1.067 126 I HN 0.079 nan 8.210 nan 0.000 0.413 127 L N 0.486 121.591 121.223 -0.196 0.000 2.017 127 L HA -0.139 4.195 4.340 -0.011 0.000 0.208 127 L C -0.259 176.539 176.870 -0.119 0.000 1.073 127 L CA 1.614 56.334 54.840 -0.199 0.000 0.745 127 L CB -2.102 39.730 42.059 -0.379 0.000 0.894 127 L HN 0.175 nan 8.230 nan 0.000 0.432 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C 1.940 179.211 177.300 -0.048 0.000 1.150 128 P CA 1.448 64.502 63.100 -0.077 0.000 0.837 128 P CB 0.091 31.745 31.700 -0.077 0.000 0.786 129 S N -1.017 114.654 115.700 -0.048 0.000 2.356 129 S HA -0.110 4.353 4.470 -0.011 0.000 0.223 129 S C 1.804 176.401 174.600 -0.005 0.000 1.032 129 S CA 1.063 59.243 58.200 -0.034 0.000 1.005 129 S CB -1.023 62.155 63.200 -0.036 0.000 0.867 129 S HN -0.025 nan 8.310 nan 0.000 0.449 130 L N 1.060 122.303 121.223 0.033 0.000 2.093 130 L HA -0.042 4.291 4.340 -0.011 0.000 0.208 130 L C 2.956 179.939 176.870 0.187 0.000 1.085 130 L CA 1.133 56.068 54.840 0.157 0.000 0.755 130 L CB -0.712 41.431 42.059 0.141 0.000 0.904 130 L HN 0.415 nan 8.230 nan 0.000 0.435 131 A N 0.237 123.104 122.820 0.078 0.000 1.877 131 A HA -0.269 4.045 4.320 -0.011 0.000 0.216 131 A C 2.414 180.028 177.584 0.050 0.000 1.186 131 A CA 2.105 54.181 52.037 0.066 0.000 0.620 131 A CB -0.454 18.551 19.000 0.008 0.000 0.822 131 A HN 0.349 nan 8.150 nan 0.000 0.443 132 K N -0.574 119.830 120.400 0.006 0.000 2.001 132 K HA -0.203 4.110 4.320 -0.011 0.000 0.208 132 K C 1.462 178.025 176.600 -0.062 0.000 1.048 132 K CA 1.713 57.985 56.287 -0.025 0.000 0.932 132 K CB -0.290 32.185 32.500 -0.041 0.000 0.715 132 K HN 0.333 nan 8.250 nan 0.000 0.437 133 D N 0.124 120.458 120.400 -0.110 0.000 2.116 133 D HA -0.175 4.459 4.640 -0.011 0.000 0.193 133 D C 1.383 177.421 176.300 -0.436 0.000 0.998 133 D CA 1.392 55.206 54.000 -0.309 0.000 0.836 133 D CB -0.181 40.353 40.800 -0.443 0.000 0.951 133 D HN 0.269 nan 8.370 nan 0.000 0.449 134 F N -0.686 119.246 119.950 -0.030 0.000 2.727 134 F HA 0.312 4.833 4.527 -0.011 0.000 0.302 134 F C 1.659 177.453 175.800 -0.010 0.000 1.097 134 F CA 0.139 58.128 58.000 -0.019 0.000 1.330 134 F CB 0.267 39.258 39.000 -0.016 0.000 1.084 134 F HN -0.034 nan 8.300 nan 0.000 0.578 135 G N 1.334 110.191 108.800 0.095 0.000 2.305 135 G HA2 -0.166 3.788 3.960 -0.011 0.000 0.287 135 G HA3 -0.166 3.788 3.960 -0.011 0.000 0.287 135 G C 0.380 175.326 174.900 0.077 0.000 1.036 135 G CA 0.000 45.137 45.100 0.061 0.000 0.887 135 G HN 0.658 nan 8.290 nan 0.000 0.505 136 A N -0.603 122.275 122.820 0.096 0.000 2.477 136 A HA 0.598 4.911 4.320 -0.011 0.000 0.246 136 A C 1.422 179.029 177.584 0.037 0.000 1.078 136 A CA 0.696 52.779 52.037 0.075 0.000 0.770 136 A CB 0.244 19.291 19.000 0.078 0.000 1.011 136 A HN 0.585 nan 8.150 nan 0.000 0.494 137 R N 0.449 120.968 120.500 0.032 0.000 2.161 137 R HA 0.060 4.393 4.340 -0.011 0.000 0.213 137 R C 0.235 176.517 176.300 -0.029 0.000 1.055 137 R CA 1.377 57.482 56.100 0.007 0.000 0.996 137 R CB -0.068 30.242 30.300 0.018 0.000 0.901 137 R HN 0.883 nan 8.270 nan 0.000 0.456 138 T N -3.200 111.331 114.554 -0.038 0.000 2.843 138 T HA 0.523 4.866 4.350 -0.011 0.000 0.302 138 T C -0.817 173.808 174.700 -0.125 0.000 1.232 138 T CA -0.846 61.160 62.100 -0.157 0.000 1.009 138 T CB 2.421 71.086 68.868 -0.338 0.000 1.254 138 T HN -0.222 nan 8.240 nan 0.000 0.504 139 V N 1.894 121.685 119.914 -0.206 0.000 2.443 139 V HA 0.567 4.680 4.120 -0.011 0.000 0.293 139 V C -1.245 174.763 176.094 -0.143 0.000 1.021 139 V CA -0.744 61.521 62.300 -0.058 0.000 0.848 139 V CB 0.978 32.799 31.823 -0.004 0.000 0.998 139 V HN 0.864 nan 8.190 nan 0.000 0.424 140 F N 3.056 123.049 119.950 0.071 0.000 2.422 140 F HA 0.874 5.394 4.527 -0.011 0.000 0.333 140 F C 0.537 176.335 175.800 -0.004 0.000 1.095 140 F CA -0.094 57.917 58.000 0.017 0.000 1.038 140 F CB 1.992 40.968 39.000 -0.041 0.000 1.156 140 F HN 0.628 nan 8.300 nan 0.000 0.483 141 A N 1.605 124.490 122.820 0.108 0.000 2.601 141 A HA 0.495 4.809 4.320 -0.011 0.000 0.291 141 A C -1.572 175.896 177.584 -0.194 0.000 1.075 141 A CA -0.789 51.181 52.037 -0.112 0.000 0.671 141 A CB 1.030 19.955 19.000 -0.126 0.000 1.277 141 A HN 0.686 nan 8.150 nan 0.000 0.417 142 H N 0.747 119.706 119.070 -0.186 0.000 2.582 142 H HA 0.321 4.871 4.556 -0.011 0.000 0.345 142 H C -0.012 175.203 175.328 -0.189 0.000 1.104 142 H CA 0.223 56.167 56.048 -0.173 0.000 1.390 142 H CB 1.497 31.123 29.762 -0.226 0.000 1.461 142 H HN 0.627 nan 8.280 nan 0.000 0.551 143 K N 2.568 122.969 120.400 0.002 0.000 2.298 143 K HA 0.055 4.368 4.320 -0.011 0.000 0.280 143 K C -0.033 176.497 176.600 -0.116 0.000 1.032 143 K CA -0.123 56.164 56.287 0.000 0.000 0.958 143 K CB 0.580 33.175 32.500 0.160 0.000 0.978 143 K HN 0.493 nan 8.250 nan 0.000 0.472 144 E N 1.115 121.282 120.200 -0.055 0.000 2.259 144 E HA 0.225 4.569 4.350 -0.011 0.000 0.257 144 E C 0.285 176.906 176.600 0.034 0.000 0.998 144 E CA -0.168 56.187 56.400 -0.075 0.000 0.866 144 E CB 1.684 31.341 29.700 -0.071 0.000 1.220 144 E HN 0.826 nan 8.360 nan 0.000 0.415 145 T N -3.796 110.784 114.554 0.043 0.000 2.987 145 T HA 0.171 4.515 4.350 -0.011 0.000 0.248 145 T C 1.042 175.810 174.700 0.113 0.000 0.997 145 T CA -0.111 62.062 62.100 0.122 0.000 1.013 145 T CB -0.230 68.731 68.868 0.154 0.000 1.077 145 T HN 0.326 nan 8.240 nan 0.000 0.483 146 C N 2.406 121.765 119.300 0.098 0.000 2.443 146 C HA 0.690 5.143 4.460 -0.011 0.000 0.369 146 C C 2.454 177.511 174.990 0.111 0.000 1.241 146 C CA 0.056 59.161 59.018 0.145 0.000 2.413 146 C CB 1.016 28.890 27.740 0.223 0.000 2.451 146 C HN 0.635 nan 8.230 nan 0.000 0.595 147 S N 0.874 116.651 115.700 0.129 0.000 2.407 147 S HA -0.265 4.199 4.470 -0.011 0.000 0.244 147 S C 1.619 176.232 174.600 0.022 0.000 1.077 147 S CA 2.639 60.878 58.200 0.065 0.000 1.159 147 S CB -0.424 62.797 63.200 0.036 0.000 1.045 147 S HN 0.851 nan 8.310 nan 0.000 0.438 148 E N 0.090 120.275 120.200 -0.026 0.000 2.058 148 E HA -0.177 4.166 4.350 -0.011 0.000 0.194 148 E C 2.250 178.863 176.600 0.021 0.000 0.997 148 E CA 1.680 58.067 56.400 -0.023 0.000 0.801 148 E CB -0.215 29.447 29.700 -0.063 0.000 0.746 148 E HN 0.633 nan 8.360 nan 0.000 0.450 149 E N 0.051 120.268 120.200 0.029 0.000 2.106 149 E HA -0.147 4.196 4.350 -0.011 0.000 0.192 149 E C 2.218 178.862 176.600 0.073 0.000 0.984 149 E CA 1.241 57.668 56.400 0.045 0.000 0.806 149 E CB -0.071 29.637 29.700 0.013 0.000 0.750 149 E HN 0.283 nan 8.360 nan 0.000 0.458 150 V N -0.920 119.037 119.914 0.072 0.000 2.809 150 V HA -0.136 3.977 4.120 -0.011 0.000 0.256 150 V C 1.776 177.923 176.094 0.088 0.000 1.080 150 V CA 1.883 64.236 62.300 0.088 0.000 1.102 150 V CB -0.360 31.518 31.823 0.092 0.000 0.705 150 V HN 0.039 nan 8.190 nan 0.000 0.475 151 D N 0.856 121.299 120.400 0.071 0.000 2.144 151 D HA -0.116 4.518 4.640 -0.011 0.000 0.200 151 D C 1.990 178.335 176.300 0.074 0.000 0.978 151 D CA 1.535 55.572 54.000 0.061 0.000 0.833 151 D CB -0.063 40.761 40.800 0.040 0.000 0.961 151 D HN 0.307 nan 8.370 nan 0.000 0.470 152 V N 0.626 120.599 119.914 0.100 0.000 2.407 152 V HA -0.192 3.922 4.120 -0.011 0.000 0.248 152 V C 2.198 178.402 176.094 0.183 0.000 1.055 152 V CA 1.736 64.117 62.300 0.135 0.000 1.049 152 V CB -0.512 31.430 31.823 0.198 0.000 0.662 152 V HN 0.259 nan 8.190 nan 0.000 0.455 153 E N 0.036 120.367 120.200 0.217 0.000 2.077 153 E HA -0.269 4.075 4.350 -0.011 0.000 0.193 153 E C 2.421 179.099 176.600 0.130 0.000 0.989 153 E CA 1.435 57.976 56.400 0.236 0.000 0.800 153 E CB -0.249 29.564 29.700 0.187 0.000 0.746 153 E HN 0.489 nan 8.360 nan 0.000 0.452 154 R N 1.057 121.613 120.500 0.093 0.000 2.073 154 R HA -0.151 4.182 4.340 -0.011 0.000 0.234 154 R C 2.321 178.641 176.300 0.034 0.000 1.134 154 R CA 1.174 57.309 56.100 0.059 0.000 0.952 154 R CB -0.250 30.081 30.300 0.052 0.000 0.850 154 R HN 0.153 nan 8.270 nan 0.000 0.433 155 L N 0.318 121.559 121.223 0.029 0.000 2.083 155 L HA -0.144 4.190 4.340 -0.011 0.000 0.209 155 L C 2.466 179.316 176.870 -0.034 0.000 1.083 155 L CA 0.803 55.642 54.840 -0.001 0.000 0.752 155 L CB -0.262 41.796 42.059 -0.002 0.000 0.899 155 L HN 0.085 nan 8.230 nan 0.000 0.433 156 V N -0.036 119.849 119.914 -0.048 0.000 2.358 156 V HA -0.253 3.860 4.120 -0.011 0.000 0.246 156 V C 2.254 178.305 176.094 -0.072 0.000 1.047 156 V CA 1.967 64.192 62.300 -0.125 0.000 1.035 156 V CB -0.618 31.057 31.823 -0.248 0.000 0.658 156 V HN 0.480 nan 8.190 nan 0.000 0.452 157 N N 0.264 118.954 118.700 -0.016 0.000 2.120 157 N HA -0.206 4.527 4.740 -0.011 0.000 0.188 157 N C 1.925 177.425 175.510 -0.017 0.000 1.024 157 N CA 1.732 54.778 53.050 -0.007 0.000 0.852 157 N CB -0.180 38.320 38.487 0.022 0.000 1.003 157 N HN 0.556 nan 8.380 nan 0.000 0.424 158 Q N -1.130 118.662 119.800 -0.013 0.000 2.224 158 Q HA 0.032 4.365 4.340 -0.011 0.000 0.203 158 Q C 1.999 177.982 176.000 -0.027 0.000 0.970 158 Q CA 1.138 56.933 55.803 -0.015 0.000 0.865 158 Q CB -0.176 28.557 28.738 -0.007 0.000 0.922 158 Q HN 0.478 nan 8.270 nan 0.000 0.445 159 G N 0.913 109.688 108.800 -0.041 0.000 2.408 159 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.217 159 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.217 159 G C 1.393 176.262 174.900 -0.051 0.000 1.150 159 G CA 0.347 45.416 45.100 -0.052 0.000 0.776 159 G HN 0.161 nan 8.290 nan 0.000 0.542 160 L N -0.241 120.949 121.223 -0.055 0.000 2.093 160 L HA 0.003 4.336 4.340 -0.011 0.000 0.208 160 L C 2.910 179.759 176.870 -0.035 0.000 1.085 160 L CA 1.103 55.913 54.840 -0.049 0.000 0.755 160 L CB -0.252 41.775 42.059 -0.054 0.000 0.904 160 L HN 0.144 nan 8.230 nan 0.000 0.435 161 K N 0.056 120.439 120.400 -0.029 0.000 2.097 161 K HA -0.187 4.126 4.320 -0.011 0.000 0.205 161 K C 2.142 178.730 176.600 -0.021 0.000 1.050 161 K CA 1.063 57.337 56.287 -0.022 0.000 0.938 161 K CB -0.120 32.370 32.500 -0.016 0.000 0.718 161 K HN 0.132 nan 8.250 nan 0.000 0.442 162 R N 1.218 121.704 120.500 -0.023 0.000 2.328 162 R HA -0.071 4.263 4.340 -0.011 0.000 0.207 162 R C 1.213 177.499 176.300 -0.024 0.000 1.056 162 R CA 1.027 57.114 56.100 -0.022 0.000 1.016 162 R CB 0.121 30.407 30.300 -0.023 0.000 0.872 162 R HN 0.167 nan 8.270 nan 0.000 0.471 163 V N -3.438 116.460 119.914 -0.026 0.000 3.427 163 V HA 0.561 4.675 4.120 -0.011 0.000 0.305 163 V C 0.293 176.373 176.094 -0.023 0.000 1.412 163 V CA 0.160 62.444 62.300 -0.026 0.000 1.086 163 V CB 0.301 32.106 31.823 -0.031 0.000 0.964 163 V HN 0.357 nan 8.190 nan 0.000 0.439 164 G N 0.299 109.086 108.800 -0.021 0.000 2.340 164 G HA2 -0.020 3.934 3.960 -0.011 0.000 0.527 164 G HA3 -0.020 3.934 3.960 -0.011 0.000 0.527 164 G C -0.851 174.039 174.900 -0.017 0.000 1.381 164 G CA -0.164 44.926 45.100 -0.018 0.000 1.001 164 G HN 0.405 nan 8.290 nan 0.000 0.626 165 N N -0.564 118.128 118.700 -0.015 0.000 2.370 165 N HA 0.494 5.228 4.740 -0.011 0.000 0.265 165 N C 1.764 177.265 175.510 -0.016 0.000 1.338 165 N CA 1.353 54.394 53.050 -0.015 0.000 0.913 165 N CB 0.092 38.572 38.487 -0.011 0.000 1.094 165 N HN 1.785 nan 8.380 nan 0.000 0.438 166 S N -2.169 113.523 115.700 -0.014 0.000 1.906 166 S HA -0.220 4.243 4.470 -0.011 0.000 0.229 166 S C -0.355 174.234 174.600 -0.018 0.000 1.003 166 S CA 1.868 60.060 58.200 -0.013 0.000 1.559 166 S CB -1.773 61.420 63.200 -0.011 0.000 2.023 166 S HN 0.538 nan 8.310 nan 0.000 0.555 167 T N 4.267 118.806 114.554 -0.025 0.000 2.815 167 T HA 0.543 4.886 4.350 -0.011 0.000 0.289 167 T C -0.859 173.811 174.700 -0.050 0.000 1.000 167 T CA -0.616 61.462 62.100 -0.035 0.000 0.958 167 T CB 1.554 70.404 68.868 -0.031 0.000 0.944 167 T HN 0.605 nan 8.240 nan 0.000 0.442 168 K N 2.959 123.316 120.400 -0.073 0.000 2.185 168 K HA 0.561 4.874 4.320 -0.011 0.000 0.269 168 K C -0.780 175.739 176.600 -0.134 0.000 0.987 168 K CA -1.023 55.211 56.287 -0.090 0.000 0.865 168 K CB 1.883 34.328 32.500 -0.091 0.000 1.090 168 K HN 0.353 nan 8.250 nan 0.000 0.450 169 L N 2.541 123.710 121.223 -0.090 0.000 2.265 169 L HA 0.214 4.548 4.340 -0.011 0.000 0.288 169 L C -0.657 176.152 176.870 -0.103 0.000 1.058 169 L CA 0.285 55.080 54.840 -0.075 0.000 0.809 169 L CB 0.613 42.679 42.059 0.012 0.000 1.179 169 L HN 0.544 nan 8.230 nan 0.000 0.429 170 E N 6.789 126.861 120.200 -0.214 0.000 2.102 170 E HA 0.319 4.662 4.350 -0.011 0.000 0.263 170 E C -1.038 175.567 176.600 0.008 0.000 0.894 170 E CA -0.289 56.006 56.400 -0.175 0.000 0.746 170 E CB 1.504 30.891 29.700 -0.521 0.000 1.129 170 E HN 0.606 nan 8.360 nan 0.000 0.416 171 L N 4.046 125.315 121.223 0.076 0.000 2.275 171 L HA 0.404 4.738 4.340 -0.011 0.000 0.288 171 L C -0.002 176.960 176.870 0.153 0.000 1.046 171 L CA -0.682 54.222 54.840 0.106 0.000 0.805 171 L CB 0.748 42.874 42.059 0.112 0.000 1.193 171 L HN 0.255 nan 8.230 nan 0.000 0.426 172 I N 2.302 122.948 120.570 0.127 0.000 2.404 172 I HA 0.188 4.352 4.170 -0.011 0.000 0.293 172 I C -0.112 176.161 176.117 0.261 0.000 0.992 172 I CA -0.600 60.814 61.300 0.189 0.000 1.149 172 I CB 1.671 39.720 38.000 0.081 0.000 1.315 172 I HN 0.714 nan 8.210 nan 0.000 0.446 173 W N 6.423 127.836 121.300 0.188 0.000 2.216 173 W HA 0.466 5.120 4.660 -0.011 0.000 0.326 173 W C -0.184 176.409 176.519 0.123 0.000 1.319 173 W CA 0.434 57.844 57.345 0.109 0.000 1.213 173 W CB 1.400 30.844 29.460 -0.026 0.000 1.171 173 W HN 0.675 nan 8.180 nan 0.000 0.557 174 G N 1.384 109.682 108.800 -0.837 0.000 2.772 174 G HA2 0.366 4.319 3.960 -0.011 0.000 0.284 174 G HA3 0.366 4.319 3.960 -0.011 0.000 0.284 174 G C 0.300 174.737 174.900 -0.771 0.000 1.217 174 G CA 0.645 45.419 45.100 -0.544 0.000 0.831 174 G HN 1.054 nan 8.290 nan 0.000 0.523 175 S N -2.416 112.969 115.700 -0.525 0.000 2.115 175 S HA -0.307 4.156 4.470 -0.011 0.000 0.227 175 S C 0.932 175.419 174.600 -0.188 0.000 1.127 175 S CA 3.012 60.987 58.200 -0.376 0.000 1.645 175 S CB -2.687 60.230 63.200 -0.471 0.000 2.159 175 S HN 2.507 nan 8.310 nan 0.000 0.584 176 T N -0.871 113.628 114.554 -0.092 0.000 2.934 176 T HA 0.737 5.080 4.350 -0.011 0.000 0.283 176 T C 0.991 175.772 174.700 0.135 0.000 1.005 176 T CA -0.158 61.987 62.100 0.074 0.000 1.041 176 T CB 1.549 70.541 68.868 0.207 0.000 1.042 176 T HN 0.400 nan 8.240 nan 0.000 0.505 177 M N 0.423 120.100 119.600 0.129 0.000 2.156 177 M HA 0.167 4.640 4.480 -0.011 0.000 0.264 177 M C -0.532 175.728 176.300 -0.067 0.000 1.067 177 M CA 1.043 56.344 55.300 0.003 0.000 1.131 177 M CB 0.071 32.631 32.600 -0.066 0.000 1.368 177 M HN 0.693 nan 8.290 nan 0.000 0.416 178 Y N 0.546 120.979 120.300 0.221 0.000 2.326 178 Y HA 0.207 4.751 4.550 -0.011 0.000 0.337 178 Y C 0.162 176.311 175.900 0.414 0.000 1.023 178 Y CA -0.809 57.439 58.100 0.245 0.000 1.143 178 Y CB 0.359 38.952 38.460 0.222 0.000 1.183 178 Y HN 0.046 nan 8.280 nan 0.000 0.485 179 H N 4.076 123.364 119.070 0.363 0.000 2.764 179 H HA 0.027 4.577 4.556 -0.011 0.000 0.341 179 H C 1.030 176.441 175.328 0.139 0.000 1.072 179 H CA 0.444 56.693 56.048 0.336 0.000 1.444 179 H CB 1.218 31.110 29.762 0.218 0.000 1.458 179 H HN 0.832 nan 8.280 nan 0.000 0.572 180 K N 2.886 123.173 120.400 -0.188 0.000 2.074 180 K HA -0.164 4.149 4.320 -0.011 0.000 0.209 180 K C 0.797 177.289 176.600 -0.179 0.000 1.048 180 K CA 1.898 57.913 56.287 -0.454 0.000 0.926 180 K CB 0.203 31.952 32.500 -1.252 0.000 0.713 180 K HN 0.585 nan 8.250 nan 0.000 0.444 181 D N 0.768 121.270 120.400 0.169 0.000 2.310 181 D HA -0.103 4.531 4.640 -0.011 0.000 0.212 181 D C 0.792 177.072 176.300 -0.034 0.000 0.965 181 D CA 0.871 54.892 54.000 0.035 0.000 0.879 181 D CB 0.002 40.811 40.800 0.015 0.000 0.921 181 D HN 0.286 nan 8.370 nan 0.000 0.510 182 D N -0.162 120.243 120.400 0.008 0.000 2.360 182 D HA 0.069 4.703 4.640 -0.011 0.000 0.210 182 D C 0.926 177.148 176.300 -0.130 0.000 1.047 182 D CA -0.089 53.887 54.000 -0.041 0.000 0.854 182 D CB 0.623 41.445 40.800 0.036 0.000 0.936 182 D HN 0.210 nan 8.370 nan 0.000 0.514 183 L N 2.233 123.333 121.223 -0.205 0.000 2.483 183 L HA 0.056 4.389 4.340 -0.011 0.000 0.275 183 L C -1.090 175.462 176.870 -0.529 0.000 1.220 183 L CA -0.826 53.766 54.840 -0.414 0.000 0.833 183 L CB 0.226 42.029 42.059 -0.425 0.000 1.102 183 L HN -0.132 nan 8.230 nan 0.000 0.490 184 P HA 0.080 nan 4.420 nan 0.000 0.255 184 P C -0.963 175.938 177.300 -0.665 0.000 1.357 184 P CA 0.345 62.996 63.100 -0.748 0.000 0.839 184 P CB -0.133 31.117 31.700 -0.751 0.000 1.356 185 F N -2.739 117.143 119.950 -0.113 0.000 2.725 185 F HA 0.459 4.979 4.527 -0.011 0.000 0.309 185 F C -0.820 174.913 175.800 -0.112 0.000 1.132 185 F CA -2.549 55.399 58.000 -0.086 0.000 0.957 185 F CB -0.119 38.849 39.000 -0.054 0.000 1.286 185 F HN -0.347 nan 8.300 nan 0.000 0.440 186 D N 0.574 121.075 120.400 0.169 0.000 2.339 186 D HA 0.373 5.007 4.640 -0.011 0.000 0.245 186 D C 1.288 177.646 176.300 0.098 0.000 1.115 186 D CA -0.135 53.895 54.000 0.050 0.000 0.917 186 D CB 1.827 42.621 40.800 -0.011 0.000 1.192 186 D HN 0.637 nan 8.370 nan 0.000 0.428 187 V N 1.396 121.327 119.914 0.029 0.000 2.720 187 V HA -0.158 3.956 4.120 -0.011 0.000 0.256 187 V C 1.930 178.133 176.094 0.182 0.000 1.082 187 V CA 1.077 63.413 62.300 0.060 0.000 1.101 187 V CB -1.056 30.805 31.823 0.062 0.000 0.693 187 V HN 0.497 nan 8.190 nan 0.000 0.479 188 F N 1.235 121.162 119.950 -0.038 0.000 2.269 188 F HA -0.002 4.518 4.527 -0.011 0.000 0.301 188 F C 1.921 177.685 175.800 -0.059 0.000 1.082 188 F CA 1.116 59.095 58.000 -0.035 0.000 1.360 188 F CB -0.418 38.572 39.000 -0.015 0.000 1.041 188 F HN 0.323 nan 8.300 nan 0.000 0.512 189 D N 0.410 120.876 120.400 0.110 0.000 2.615 189 D HA 0.069 4.703 4.640 -0.011 0.000 0.236 189 D C 0.030 176.187 176.300 -0.239 0.000 1.233 189 D CA -0.134 53.851 54.000 -0.025 0.000 0.829 189 D CB 0.191 41.008 40.800 0.028 0.000 1.024 189 D HN 0.049 nan 8.370 nan 0.000 0.490 190 L N 1.883 122.956 121.223 -0.250 0.000 2.453 190 L HA 0.183 4.516 4.340 -0.011 0.000 0.272 190 L C -2.315 174.357 176.870 -0.329 0.000 1.182 190 L CA -0.799 53.773 54.840 -0.447 0.000 0.858 190 L CB 0.421 42.338 42.059 -0.237 0.000 1.120 190 L HN -0.210 nan 8.230 nan 0.000 0.474 191 P HA 0.055 nan 4.420 nan 0.000 0.268 191 P C -0.566 176.753 177.300 0.032 0.000 1.205 191 P CA 0.036 63.048 63.100 -0.146 0.000 0.771 191 P CB 0.496 32.120 31.700 -0.126 0.000 0.858 192 D N 0.809 121.231 120.400 0.037 0.000 2.349 192 D HA 0.018 4.652 4.640 -0.011 0.000 0.224 192 D C 0.062 176.470 176.300 0.181 0.000 1.029 192 D CA 0.802 54.873 54.000 0.118 0.000 0.879 192 D CB 0.194 41.025 40.800 0.052 0.000 0.906 192 D HN 0.065 nan 8.370 nan 0.000 0.528 193 V N 1.869 121.840 119.914 0.095 0.000 2.409 193 V HA 0.040 4.153 4.120 -0.011 0.000 0.291 193 V C 0.799 176.808 176.094 -0.142 0.000 1.020 193 V CA -0.881 61.448 62.300 0.048 0.000 0.848 193 V CB 1.561 33.396 31.823 0.019 0.000 0.990 193 V HN 0.026 nan 8.190 nan 0.000 0.430 194 Y N 4.590 124.625 120.300 -0.442 0.000 2.114 194 Y HA -0.295 4.249 4.550 -0.010 0.000 0.282 194 Y C 2.338 177.887 175.900 -0.585 0.000 1.165 194 Y CA 2.727 60.199 58.100 -1.047 0.000 1.148 194 Y CB -0.203 37.442 38.460 -1.357 0.000 0.972 194 Y HN 0.670 nan 8.280 nan 0.000 0.504 195 T N 0.811 115.177 114.554 -0.314 0.000 2.699 195 T HA -0.231 4.113 4.350 -0.011 0.000 0.268 195 T C 1.700 176.222 174.700 -0.298 0.000 1.036 195 T CA 1.675 63.618 62.100 -0.262 0.000 1.147 195 T CB -0.212 68.660 68.868 0.007 0.000 0.862 195 T HN 0.387 nan 8.240 nan 0.000 0.446 196 Q N 0.050 119.725 119.800 -0.209 0.000 2.119 196 Q HA 0.031 4.365 4.340 -0.011 0.000 0.201 196 Q C 2.055 177.958 176.000 -0.161 0.000 0.972 196 Q CA 1.029 56.747 55.803 -0.142 0.000 0.847 196 Q CB -0.699 27.996 28.738 -0.072 0.000 0.903 196 Q HN 0.621 nan 8.270 nan 0.000 0.433 197 F N 1.762 121.475 119.950 -0.396 0.000 2.102 197 F HA -0.181 4.339 4.527 -0.011 0.000 0.298 197 F C 2.518 178.074 175.800 -0.408 0.000 1.105 197 F CA 1.719 59.529 58.000 -0.316 0.000 1.239 197 F CB -0.188 38.546 39.000 -0.443 0.000 0.991 197 F HN -0.041 nan 8.300 nan 0.000 0.474 198 R N 0.778 120.775 120.500 -0.837 0.000 2.080 198 R HA -0.178 4.155 4.340 -0.011 0.000 0.236 198 R C 2.306 178.274 176.300 -0.553 0.000 1.137 198 R CA 2.013 57.586 56.100 -0.879 0.000 0.943 198 R CB -0.322 29.378 30.300 -1.001 0.000 0.846 198 R HN 0.283 nan 8.270 nan 0.000 0.431 199 K N -0.096 120.079 120.400 -0.375 0.000 2.103 199 K HA -0.099 4.214 4.320 -0.011 0.000 0.207 199 K C 2.202 178.654 176.600 -0.246 0.000 1.048 199 K CA 1.857 58.008 56.287 -0.227 0.000 0.930 199 K CB -0.044 32.371 32.500 -0.140 0.000 0.716 199 K HN 0.157 nan 8.250 nan 0.000 0.444 200 S N 0.842 116.376 115.700 -0.277 0.000 2.345 200 S HA -0.117 4.346 4.470 -0.011 0.000 0.220 200 S C 2.267 176.612 174.600 -0.425 0.000 1.031 200 S CA 1.518 59.562 58.200 -0.260 0.000 0.996 200 S CB -0.358 62.794 63.200 -0.080 0.000 0.882 200 S HN 0.308 nan 8.310 nan 0.000 0.445 201 V N 0.914 120.428 119.914 -0.667 0.000 2.427 201 V HA -0.089 4.025 4.120 -0.011 0.000 0.248 201 V C 1.852 177.584 176.094 -0.603 0.000 1.051 201 V CA 1.597 63.395 62.300 -0.837 0.000 1.048 201 V CB -0.939 30.027 31.823 -1.427 0.000 0.666 201 V HN 0.382 nan 8.190 nan 0.000 0.456 202 E N 1.114 121.044 120.200 -0.449 0.000 2.204 202 E HA -0.027 4.316 4.350 -0.011 0.000 0.194 202 E C 2.264 178.798 176.600 -0.111 0.000 0.989 202 E CA 1.257 57.554 56.400 -0.172 0.000 0.824 202 E CB -0.210 29.438 29.700 -0.086 0.000 0.756 202 E HN 0.751 nan 8.360 nan 0.000 0.477 203 A N 1.049 123.773 122.820 -0.159 0.000 1.984 203 A HA -0.020 4.293 4.320 -0.011 0.000 0.214 203 A C 1.701 179.217 177.584 -0.112 0.000 1.173 203 A CA 0.649 52.620 52.037 -0.110 0.000 0.673 203 A CB 0.215 19.151 19.000 -0.107 0.000 0.830 203 A HN -0.016 nan 8.150 nan 0.000 0.453 204 K N -1.644 118.655 120.400 -0.169 0.000 2.402 204 K HA 0.277 4.590 4.320 -0.011 0.000 0.204 204 K C -0.670 175.843 176.600 -0.144 0.000 1.056 204 K CA -0.132 56.060 56.287 -0.158 0.000 1.069 204 K CB 0.615 32.992 32.500 -0.206 0.000 0.888 204 K HN 0.419 nan 8.250 nan 0.000 0.546 205 C N 0.035 119.260 119.300 -0.124 0.000 2.848 205 C HA 0.594 5.048 4.460 -0.011 0.000 0.317 205 C C 0.106 175.167 174.990 0.119 0.000 1.260 205 C CA -0.804 58.202 59.018 -0.019 0.000 1.656 205 C CB 1.858 29.579 27.740 -0.032 0.000 2.174 205 C HN 0.144 nan 8.230 nan 0.000 0.479 206 S N 0.279 116.052 115.700 0.121 0.000 2.607 206 S HA 0.678 5.142 4.470 -0.011 0.000 0.303 206 S C -0.818 173.784 174.600 0.003 0.000 1.086 206 S CA -0.381 57.865 58.200 0.076 0.000 0.995 206 S CB 0.966 64.193 63.200 0.045 0.000 1.084 206 S HN 0.529 nan 8.310 nan 0.000 0.507 207 I N 2.432 122.900 120.570 -0.171 0.000 2.331 207 I HA 0.319 4.483 4.170 -0.011 0.000 0.292 207 I C 0.511 176.580 176.117 -0.080 0.000 0.998 207 I CA -0.506 60.590 61.300 -0.341 0.000 1.267 207 I CB 0.869 38.388 38.000 -0.802 0.000 1.386 207 I HN 0.400 nan 8.210 nan 0.000 0.476 208 R N 3.822 124.315 120.500 -0.011 0.000 2.594 208 R HA 0.242 4.575 4.340 -0.011 0.000 0.272 208 R C 0.063 176.424 176.300 0.100 0.000 1.074 208 R CA -0.386 55.749 56.100 0.057 0.000 1.105 208 R CB 0.508 30.853 30.300 0.076 0.000 1.008 208 R HN 0.567 nan 8.270 nan 0.000 0.472 209 S N 1.144 116.911 115.700 0.112 0.000 2.573 209 S HA 0.001 4.464 4.470 -0.011 0.000 0.277 209 S C 0.342 175.017 174.600 0.125 0.000 1.346 209 S CA -0.550 57.736 58.200 0.142 0.000 1.034 209 S CB 0.816 64.087 63.200 0.118 0.000 0.879 209 S HN 0.681 nan 8.310 nan 0.000 0.528 210 S N 1.731 117.520 115.700 0.149 0.000 2.576 210 S HA 0.207 4.670 4.470 -0.011 0.000 0.276 210 S C 0.048 174.693 174.600 0.076 0.000 1.339 210 S CA -0.716 57.549 58.200 0.108 0.000 1.039 210 S CB 0.152 63.403 63.200 0.085 0.000 0.902 210 S HN 0.569 nan 8.310 nan 0.000 0.516 211 T N 4.178 118.750 114.554 0.030 0.000 2.834 211 T HA 0.245 4.588 4.350 -0.011 0.000 0.298 211 T C 0.211 174.900 174.700 -0.018 0.000 0.966 211 T CA -0.419 61.655 62.100 -0.044 0.000 1.141 211 T CB 0.028 68.847 68.868 -0.080 0.000 0.905 211 T HN 0.444 nan 8.240 nan 0.000 0.535 212 R N 3.064 123.544 120.500 -0.034 0.000 2.340 212 R HA 0.382 4.716 4.340 -0.011 0.000 0.300 212 R C -0.150 176.158 176.300 0.014 0.000 1.069 212 R CA -0.694 55.421 56.100 0.025 0.000 0.984 212 R CB 0.333 30.658 30.300 0.042 0.000 1.003 212 R HN 0.485 nan 8.270 nan 0.000 0.459 213 I N 5.337 125.902 120.570 -0.009 0.000 2.404 213 I HA 0.323 4.487 4.170 -0.011 0.000 0.293 213 I C -1.942 174.058 176.117 -0.195 0.000 0.992 213 I CA -2.956 58.291 61.300 -0.089 0.000 1.149 213 I CB 1.521 39.444 38.000 -0.128 0.000 1.315 213 I HN 0.225 nan 8.210 nan 0.000 0.446 214 P HA 0.169 nan 4.420 nan 0.000 0.272 214 P C 0.793 177.911 177.300 -0.303 0.000 1.223 214 P CA -0.282 62.593 63.100 -0.374 0.000 0.784 214 P CB 1.389 32.686 31.700 -0.671 0.000 0.923 215 L N 0.155 121.266 121.223 -0.186 0.000 2.291 215 L HA -0.024 4.310 4.340 -0.011 0.000 0.214 215 L C 1.468 178.250 176.870 -0.146 0.000 1.120 215 L CA 1.206 55.958 54.840 -0.147 0.000 0.799 215 L CB -0.268 41.742 42.059 -0.081 0.000 0.925 215 L HN 0.409 nan 8.230 nan 0.000 0.446 216 S N -0.469 115.143 115.700 -0.147 0.000 2.530 216 S HA 0.476 4.940 4.470 -0.011 0.000 0.322 216 S C 0.264 174.789 174.600 -0.125 0.000 1.085 216 S CA -0.662 57.485 58.200 -0.089 0.000 1.096 216 S CB 1.088 64.283 63.200 -0.008 0.000 0.988 216 S HN 0.172 nan 8.310 nan 0.000 0.466 217 L N 4.111 125.268 121.223 -0.110 0.000 2.817 217 L HA 0.407 4.740 4.340 -0.011 0.000 0.248 217 L C 1.606 178.545 176.870 0.115 0.000 1.133 217 L CA -0.217 54.572 54.840 -0.085 0.000 0.935 217 L CB -0.123 41.824 42.059 -0.187 0.000 1.266 217 L HN 0.743 nan 8.230 nan 0.000 0.535 218 G N 1.188 110.029 108.800 0.068 0.000 2.631 218 G HA2 0.316 4.269 3.960 -0.011 0.000 0.271 218 G HA3 0.316 4.269 3.960 -0.011 0.000 0.271 218 G C -2.310 172.656 174.900 0.110 0.000 1.302 218 G CA -0.397 44.749 45.100 0.077 0.000 1.002 218 G HN -0.093 nan 8.290 nan 0.000 0.519 219 P HA 0.366 nan 4.420 nan 0.000 0.287 219 P C -0.210 177.146 177.300 0.093 0.000 1.296 219 P CA -0.293 62.852 63.100 0.075 0.000 0.811 219 P CB 1.594 33.336 31.700 0.069 0.000 1.211 220 T N -3.533 111.092 114.554 0.117 0.000 2.937 220 T HA 0.640 4.983 4.350 -0.011 0.000 0.283 220 T C -2.515 172.269 174.700 0.140 0.000 1.012 220 T CA -2.118 60.079 62.100 0.162 0.000 0.997 220 T CB 0.281 69.346 68.868 0.328 0.000 1.136 220 T HN 0.166 nan 8.240 nan 0.000 0.551 221 P HA 0.322 nan 4.420 nan 0.000 0.275 221 P C -0.563 176.810 177.300 0.122 0.000 1.266 221 P CA -0.613 62.523 63.100 0.060 0.000 0.793 221 P CB 0.366 32.001 31.700 -0.108 0.000 1.074 222 S N 0.201 116.005 115.700 0.173 0.000 2.481 222 S HA 0.270 4.734 4.470 -0.011 0.000 0.276 222 S C -0.485 174.199 174.600 0.141 0.000 1.247 222 S CA -0.344 57.956 58.200 0.168 0.000 1.053 222 S CB -0.726 62.558 63.200 0.139 0.000 0.925 222 S HN 0.146 nan 8.310 nan 0.000 0.491 223 V N 5.766 125.698 119.914 0.031 0.000 2.487 223 V HA 0.318 4.432 4.120 -0.011 0.000 0.298 223 V C 0.289 176.291 176.094 -0.154 0.000 1.028 223 V CA -0.700 61.456 62.300 -0.241 0.000 0.860 223 V CB 1.980 33.130 31.823 -1.122 0.000 0.991 223 V HN 0.875 nan 8.190 nan 0.000 0.427 224 D N 1.949 122.289 120.400 -0.101 0.000 2.162 224 D HA 0.005 4.639 4.640 -0.011 0.000 0.203 224 D C 0.370 176.649 176.300 -0.036 0.000 0.967 224 D CA 1.224 55.206 54.000 -0.031 0.000 0.840 224 D CB 0.461 41.253 40.800 -0.014 0.000 0.972 224 D HN 0.620 nan 8.370 nan 0.000 0.482 225 D N -1.252 119.072 120.400 -0.126 0.000 2.476 225 D HA 0.098 4.732 4.640 -0.011 0.000 0.251 225 D C -0.269 175.954 176.300 -0.129 0.000 1.291 225 D CA -0.649 53.320 54.000 -0.051 0.000 0.939 225 D CB 0.285 41.079 40.800 -0.010 0.000 1.221 225 D HN -0.147 nan 8.370 nan 0.000 0.567 226 W N 3.405 124.730 121.300 0.040 0.000 2.800 226 W HA 0.298 4.952 4.660 -0.011 0.000 0.249 226 W C 1.375 177.918 176.519 0.040 0.000 1.294 226 W CA 0.906 58.273 57.345 0.036 0.000 1.402 226 W CB 0.213 29.687 29.460 0.022 0.000 1.126 226 W HN 0.712 nan 8.180 nan 0.000 0.652 227 G N 1.301 110.214 108.800 0.188 0.000 2.777 227 G HA2 -0.170 3.783 3.960 -0.011 0.000 0.686 227 G HA3 -0.170 3.783 3.960 -0.011 0.000 0.686 227 G C -0.812 174.163 174.900 0.125 0.000 1.177 227 G CA -1.018 44.162 45.100 0.133 0.000 0.775 227 G HN -0.082 nan 8.290 nan 0.000 0.613 228 D N -0.170 120.281 120.400 0.086 0.000 2.283 228 D HA 0.440 5.074 4.640 -0.011 0.000 0.248 228 D C 0.965 177.301 176.300 0.059 0.000 1.072 228 D CA -0.305 53.733 54.000 0.063 0.000 0.929 228 D CB 1.649 42.474 40.800 0.043 0.000 1.182 228 D HN 0.413 nan 8.370 nan 0.000 0.433 229 V N 3.592 123.528 119.914 0.037 0.000 2.572 229 V HA 0.140 4.254 4.120 -0.011 0.000 0.291 229 V C -1.538 174.568 176.094 0.021 0.000 1.039 229 V CA -0.969 61.347 62.300 0.025 0.000 1.055 229 V CB 0.577 32.394 31.823 -0.010 0.000 0.969 229 V HN 0.496 nan 8.190 nan 0.000 0.482 230 P HA 0.177 nan 4.420 nan 0.000 0.272 230 P C -0.350 176.936 177.300 -0.023 0.000 1.240 230 P CA -0.119 62.984 63.100 0.005 0.000 0.791 230 P CB 0.630 32.335 31.700 0.009 0.000 0.978 231 T N -1.728 112.803 114.554 -0.039 0.000 2.895 231 T HA 0.333 4.677 4.350 -0.011 0.000 0.283 231 T C 1.551 176.200 174.700 -0.085 0.000 1.014 231 T CA -0.922 61.151 62.100 -0.046 0.000 1.037 231 T CB 0.644 69.495 68.868 -0.030 0.000 1.006 231 T HN 0.207 nan 8.240 nan 0.000 0.468 232 L N 0.855 122.029 121.223 -0.081 0.000 2.079 232 L HA -0.131 4.202 4.340 -0.011 0.000 0.210 232 L C 2.875 179.681 176.870 -0.106 0.000 1.081 232 L CA 1.653 56.422 54.840 -0.119 0.000 0.752 232 L CB -0.620 41.410 42.059 -0.047 0.000 0.896 232 L HN 0.824 nan 8.230 nan 0.000 0.433 233 E N 0.217 120.383 120.200 -0.056 0.000 2.085 233 E HA -0.237 4.106 4.350 -0.011 0.000 0.194 233 E C 2.169 178.742 176.600 -0.045 0.000 0.994 233 E CA 1.152 57.531 56.400 -0.036 0.000 0.801 233 E CB -0.024 29.665 29.700 -0.017 0.000 0.743 233 E HN 0.433 nan 8.360 nan 0.000 0.453 234 K N 0.428 120.795 120.400 -0.055 0.000 2.147 234 K HA -0.089 4.224 4.320 -0.011 0.000 0.205 234 K C 1.886 178.441 176.600 -0.074 0.000 1.049 234 K CA 0.784 57.042 56.287 -0.048 0.000 0.936 234 K CB -0.008 32.468 32.500 -0.041 0.000 0.722 234 K HN 0.161 nan 8.250 nan 0.000 0.446 235 L N -0.368 120.766 121.223 -0.149 0.000 2.599 235 L HA 0.088 4.422 4.340 -0.011 0.000 0.230 235 L C 1.023 177.811 176.870 -0.136 0.000 1.141 235 L CA 0.351 55.047 54.840 -0.240 0.000 0.877 235 L CB -0.081 41.604 42.059 -0.624 0.000 1.009 235 L HN 0.405 nan 8.230 nan 0.000 0.447 236 G N 0.454 109.215 108.800 -0.064 0.000 2.132 236 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.228 236 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.228 236 G C -0.075 174.842 174.900 0.027 0.000 1.000 236 G CA -0.037 45.065 45.100 0.004 0.000 0.693 236 G HN 0.114 nan 8.290 nan 0.000 0.515 237 V N 0.183 120.093 119.914 -0.007 0.000 2.495 237 V HA 0.597 4.711 4.120 -0.011 0.000 0.298 237 V C 0.254 176.366 176.094 0.030 0.000 1.031 237 V CA -1.002 61.322 62.300 0.040 0.000 0.871 237 V CB 1.878 33.734 31.823 0.055 0.000 0.988 237 V HN 0.362 nan 8.190 nan 0.000 0.432 238 E N 6.896 127.125 120.200 0.049 0.000 2.217 238 E HA 0.327 4.671 4.350 -0.011 0.000 0.279 238 E C -2.475 174.150 176.600 0.042 0.000 1.068 238 E CA -1.778 54.645 56.400 0.040 0.000 0.882 238 E CB 0.882 30.610 29.700 0.046 0.000 1.039 238 E HN 0.413 nan 8.360 nan 0.000 0.418 239 P HA -0.012 nan 4.420 nan 0.000 0.266 239 P C -1.195 176.129 177.300 0.041 0.000 1.193 239 P CA 0.225 63.346 63.100 0.035 0.000 0.770 239 P CB 0.428 32.142 31.700 0.023 0.000 0.836 240 Q N 1.503 121.331 119.800 0.047 0.000 2.331 240 Q HA 0.288 4.621 4.340 -0.011 0.000 0.272 240 Q C -1.152 174.880 176.000 0.053 0.000 1.062 240 Q CA -0.685 55.147 55.803 0.049 0.000 0.806 240 Q CB 1.597 30.366 28.738 0.052 0.000 1.312 240 Q HN 0.319 nan 8.270 nan 0.000 0.431 241 E N 1.556 121.787 120.200 0.051 0.000 2.235 241 E HA 0.353 4.697 4.350 -0.011 0.000 0.265 241 E C -0.880 175.760 176.600 0.067 0.000 0.940 241 E CA -0.784 55.650 56.400 0.057 0.000 0.819 241 E CB 2.098 31.825 29.700 0.045 0.000 1.206 241 E HN 0.439 nan 8.360 nan 0.000 0.409 242 V N 2.278 122.240 119.914 0.080 0.000 2.470 242 V HA 0.019 4.133 4.120 -0.011 0.000 0.276 242 V C 1.554 177.698 176.094 0.083 0.000 1.040 242 V CA 0.545 62.904 62.300 0.099 0.000 1.008 242 V CB 0.484 32.378 31.823 0.119 0.000 0.990 242 V HN 0.862 nan 8.190 nan 0.000 0.477 243 T N 2.984 117.592 114.554 0.091 0.000 3.009 243 T HA 0.211 4.554 4.350 -0.011 0.000 0.258 243 T C 0.765 175.496 174.700 0.052 0.000 1.063 243 T CA 0.235 62.374 62.100 0.065 0.000 1.139 243 T CB 0.297 69.201 68.868 0.059 0.000 0.890 243 T HN 0.570 nan 8.240 nan 0.000 0.471 244 R N -0.207 120.349 120.500 0.093 0.000 2.799 244 R HA 0.588 4.921 4.340 -0.011 0.000 0.270 244 R C 0.432 176.816 176.300 0.139 0.000 1.010 244 R CA -0.496 55.621 56.100 0.027 0.000 0.916 244 R CB 1.466 31.703 30.300 -0.104 0.000 1.228 244 R HN 0.362 nan 8.270 nan 0.000 0.469 245 G N 1.254 110.070 108.800 0.027 0.000 2.562 245 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.250 245 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.250 245 G C -0.333 174.577 174.900 0.015 0.000 1.269 245 G CA -0.311 44.856 45.100 0.112 0.000 0.919 245 G HN 0.459 nan 8.290 nan 0.000 0.574 246 M N 1.006 120.708 119.600 0.171 0.000 2.188 246 M HA 0.323 4.797 4.480 -0.011 0.000 0.354 246 M C 0.807 177.138 176.300 0.052 0.000 1.342 246 M CA -0.101 55.218 55.300 0.031 0.000 1.117 246 M CB 0.957 33.489 32.600 -0.112 0.000 1.670 246 M HN 0.450 nan 8.290 nan 0.000 0.466 247 R N 4.597 125.090 120.500 -0.012 0.000 2.287 247 R HA 0.346 4.679 4.340 -0.011 0.000 0.316 247 R C -1.639 174.695 176.300 0.056 0.000 1.050 247 R CA -0.312 55.835 56.100 0.078 0.000 0.983 247 R CB 0.083 30.426 30.300 0.071 0.000 1.140 247 R HN 0.514 nan 8.270 nan 0.000 0.528 248 F N 2.389 122.386 119.950 0.079 0.000 2.471 248 F HA 0.136 4.656 4.527 -0.011 0.000 0.353 248 F C 0.750 176.714 175.800 0.274 0.000 1.113 248 F CA -0.032 58.037 58.000 0.116 0.000 1.262 248 F CB 1.090 39.991 39.000 -0.165 0.000 1.146 248 F HN 0.047 nan 8.300 nan 0.000 0.578 249 V N 3.499 123.742 119.914 0.549 0.000 2.347 249 V HA 0.428 4.542 4.120 -0.011 0.000 0.280 249 V C 0.630 176.861 176.094 0.228 0.000 1.021 249 V CA -0.950 61.559 62.300 0.348 0.000 0.847 249 V CB 0.860 32.852 31.823 0.281 0.000 0.990 249 V HN 0.918 nan 8.190 nan 0.000 0.444 250 G N 2.965 111.487 108.800 -0.463 0.000 2.614 250 G HA2 0.534 4.487 3.960 -0.011 0.000 0.239 250 G HA3 0.534 4.487 3.960 -0.011 0.000 0.239 250 G C 0.335 175.003 174.900 -0.387 0.000 1.240 250 G CA 0.548 44.882 45.100 -1.276 0.000 0.842 250 G HN 1.633 nan 8.290 nan 0.000 0.584 251 G N -0.102 108.531 108.800 -0.278 0.000 2.617 251 G HA2 -0.058 3.895 3.960 -0.011 0.000 0.686 251 G HA3 -0.058 3.895 3.960 -0.011 0.000 0.686 251 G C 0.434 175.396 174.900 0.104 0.000 1.214 251 G CA 0.466 45.533 45.100 -0.056 0.000 0.796 251 G HN 0.911 nan 8.290 nan 0.000 0.654 252 E N 0.217 120.437 120.200 0.034 0.000 2.085 252 E HA -0.127 4.216 4.350 -0.011 0.000 0.194 252 E C 2.450 178.996 176.600 -0.091 0.000 0.994 252 E CA 2.036 58.439 56.400 0.004 0.000 0.801 252 E CB -0.183 29.542 29.700 0.042 0.000 0.743 252 E HN 0.492 nan 8.360 nan 0.000 0.453 253 S N 0.553 116.214 115.700 -0.065 0.000 2.359 253 S HA -0.201 4.262 4.470 -0.011 0.000 0.224 253 S C 2.084 176.564 174.600 -0.200 0.000 1.035 253 S CA 1.217 59.328 58.200 -0.148 0.000 1.018 253 S CB -0.388 62.752 63.200 -0.099 0.000 0.876 253 S HN 0.527 nan 8.310 nan 0.000 0.448 254 A N 1.373 124.109 122.820 -0.140 0.000 1.930 254 A HA 0.117 4.430 4.320 -0.011 0.000 0.217 254 A C 2.308 179.540 177.584 -0.586 0.000 1.175 254 A CA 1.665 53.605 52.037 -0.161 0.000 0.627 254 A CB -1.348 17.732 19.000 0.133 0.000 0.815 254 A HN 0.520 nan 8.150 nan 0.000 0.443 255 G N 0.018 108.299 108.800 -0.865 0.000 2.433 255 G HA2 -0.158 3.795 3.960 -0.011 0.000 0.216 255 G HA3 -0.158 3.795 3.960 -0.011 0.000 0.216 255 G C 1.613 176.076 174.900 -0.727 0.000 1.186 255 G CA 1.941 46.187 45.100 -1.423 0.000 0.779 255 G HN 1.017 nan 8.290 nan 0.000 0.543 256 V N -0.522 119.134 119.914 -0.431 0.000 2.759 256 V HA 0.132 4.246 4.120 -0.011 0.000 0.256 256 V C 2.619 178.617 176.094 -0.161 0.000 1.080 256 V CA 1.830 63.983 62.300 -0.245 0.000 1.101 256 V CB -0.999 30.644 31.823 -0.301 0.000 0.698 256 V HN 0.277 nan 8.190 nan 0.000 0.477 257 G N 0.555 109.217 108.800 -0.231 0.000 2.408 257 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.217 257 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.217 257 G C 1.681 176.576 174.900 -0.008 0.000 1.150 257 G CA 0.849 45.898 45.100 -0.085 0.000 0.776 257 G HN 0.533 nan 8.290 nan 0.000 0.542 258 R N 0.365 120.729 120.500 -0.226 0.000 2.090 258 R HA 0.077 4.411 4.340 -0.011 0.000 0.228 258 R C 2.488 178.808 176.300 0.033 0.000 1.110 258 R CA 1.193 57.221 56.100 -0.120 0.000 0.973 258 R CB -0.899 29.194 30.300 -0.345 0.000 0.869 258 R HN 0.202 nan 8.270 nan 0.000 0.440 259 V N 0.819 120.622 119.914 -0.185 0.000 2.295 259 V HA -0.194 3.919 4.120 -0.011 0.000 0.246 259 V C 2.037 178.122 176.094 -0.014 0.000 1.049 259 V CA 1.970 64.059 62.300 -0.352 0.000 1.024 259 V CB -0.734 30.782 31.823 -0.512 0.000 0.648 259 V HN 0.329 nan 8.190 nan 0.000 0.447 260 F N 1.283 121.273 119.950 0.066 0.000 2.102 260 F HA -0.198 4.323 4.527 -0.010 0.000 0.298 260 F C 2.479 178.446 175.800 0.278 0.000 1.105 260 F CA 2.353 60.525 58.000 0.287 0.000 1.239 260 F CB -0.358 38.726 39.000 0.141 0.000 0.991 260 F HN 0.245 nan 8.300 nan 0.000 0.474 261 E N -1.143 119.105 120.200 0.081 0.000 2.058 261 E HA -0.315 4.028 4.350 -0.011 0.000 0.194 261 E C 2.268 178.877 176.600 0.014 0.000 0.997 261 E CA 1.689 58.077 56.400 -0.021 0.000 0.801 261 E CB -0.642 29.124 29.700 0.110 0.000 0.746 261 E HN 0.588 nan 8.360 nan 0.000 0.450 262 Y N -0.262 120.045 120.300 0.012 0.000 2.184 262 Y HA -0.170 4.372 4.550 -0.013 0.000 0.290 262 Y C 1.843 177.815 175.900 0.120 0.000 1.129 262 Y CA 1.515 59.647 58.100 0.053 0.000 1.144 262 Y CB -0.235 38.268 38.460 0.072 0.000 0.995 262 Y HN 0.081 nan 8.280 nan 0.000 0.513 263 F N -1.587 118.258 119.950 -0.175 0.000 2.074 263 F HA -0.124 4.396 4.527 -0.012 0.000 0.293 263 F C 1.820 177.279 175.800 -0.568 0.000 1.116 263 F CA 1.160 58.825 58.000 -0.557 0.000 1.212 263 F CB -1.493 37.101 39.000 -0.677 0.000 0.998 263 F HN 0.114 nan 8.300 nan 0.000 0.471 264 W N 0.057 121.390 121.300 0.055 0.000 2.674 264 W HA 0.123 4.776 4.660 -0.010 0.000 0.298 264 W C 2.503 178.855 176.519 -0.279 0.000 1.115 264 W CA 0.444 57.728 57.345 -0.102 0.000 1.532 264 W CB -0.993 28.369 29.460 -0.163 0.000 1.142 264 W HN -0.235 nan 8.180 nan 0.000 0.528 265 K N 1.187 121.357 120.400 -0.384 0.000 2.009 265 K HA -0.194 4.120 4.320 -0.011 0.000 0.210 265 K C 1.642 178.177 176.600 -0.109 0.000 1.049 265 K CA 1.781 57.904 56.287 -0.274 0.000 0.929 265 K CB -0.193 32.098 32.500 -0.348 0.000 0.714 265 K HN 0.028 nan 8.250 nan 0.000 0.440 266 K N -0.041 120.287 120.400 -0.120 0.000 2.379 266 K HA -0.046 4.267 4.320 -0.011 0.000 0.194 266 K C -0.046 176.483 176.600 -0.118 0.000 1.031 266 K CA 0.552 56.780 56.287 -0.097 0.000 1.037 266 K CB 0.262 32.706 32.500 -0.093 0.000 0.824 266 K HN 0.196 nan 8.250 nan 0.000 0.516 267 D N 0.777 121.104 120.400 -0.121 0.000 2.708 267 D HA -0.184 4.450 4.640 -0.011 0.000 0.236 267 D C 0.101 176.292 176.300 -0.182 0.000 1.146 267 D CA 0.415 54.366 54.000 -0.081 0.000 0.662 267 D CB -1.086 39.706 40.800 -0.013 0.000 1.059 267 D HN 0.219 nan 8.370 nan 0.000 0.428 268 L N -0.468 120.505 121.223 -0.417 0.000 2.529 268 L HA 0.064 4.397 4.340 -0.011 0.000 0.223 268 L C 2.272 178.806 176.870 -0.560 0.000 1.113 268 L CA -0.199 54.333 54.840 -0.513 0.000 0.861 268 L CB -0.138 41.482 42.059 -0.731 0.000 1.012 268 L HN 0.236 nan 8.230 nan 0.000 0.461 269 L N 1.350 122.152 121.223 -0.702 0.000 2.079 269 L HA -0.223 4.110 4.340 -0.011 0.000 0.210 269 L C 2.512 179.196 176.870 -0.310 0.000 1.081 269 L CA 1.864 56.331 54.840 -0.622 0.000 0.752 269 L CB -0.520 40.691 42.059 -1.414 0.000 0.896 269 L HN 0.310 nan 8.230 nan 0.000 0.433 270 K N -0.846 119.441 120.400 -0.188 0.000 2.515 270 K HA -0.034 4.279 4.320 -0.011 0.000 0.196 270 K C 1.009 177.619 176.600 0.016 0.000 1.038 270 K CA 1.344 57.635 56.287 0.007 0.000 0.967 270 K CB -0.373 32.190 32.500 0.105 0.000 0.780 270 K HN 0.394 nan 8.250 nan 0.000 0.483 271 V N -3.691 116.226 119.914 0.006 0.000 3.330 271 V HA 0.122 4.235 4.120 -0.011 0.000 0.309 271 V C 1.636 177.763 176.094 0.055 0.000 1.481 271 V CA -0.697 61.614 62.300 0.018 0.000 1.068 271 V CB -0.914 30.908 31.823 -0.003 0.000 0.935 271 V HN 0.212 nan 8.190 nan 0.000 0.453 272 Y N 2.679 122.997 120.300 0.029 0.000 2.069 272 Y HA -0.295 4.249 4.550 -0.010 0.000 0.278 272 Y C 2.443 178.404 175.900 0.101 0.000 1.175 272 Y CA 2.818 60.997 58.100 0.132 0.000 1.134 272 Y CB -0.149 38.419 38.460 0.180 0.000 0.965 272 Y HN 0.361 nan 8.280 nan 0.000 0.498 273 K N 0.201 120.463 120.400 -0.231 0.000 2.103 273 K HA -0.220 4.094 4.320 -0.011 0.000 0.207 273 K C 1.768 178.152 176.600 -0.360 0.000 1.048 273 K CA 1.996 58.026 56.287 -0.428 0.000 0.930 273 K CB -0.187 32.103 32.500 -0.351 0.000 0.716 273 K HN 0.608 nan 8.250 nan 0.000 0.444 274 E N -0.727 119.348 120.200 -0.207 0.000 2.274 274 E HA -0.104 4.240 4.350 -0.011 0.000 0.194 274 E C 1.535 178.073 176.600 -0.103 0.000 0.996 274 E CA 1.480 57.795 56.400 -0.141 0.000 0.840 274 E CB 0.174 29.825 29.700 -0.082 0.000 0.772 274 E HN 0.485 nan 8.360 nan 0.000 0.491 275 T N -1.229 113.265 114.554 -0.100 0.000 2.985 275 T HA 0.060 4.403 4.350 -0.011 0.000 0.254 275 T C 1.702 176.412 174.700 0.017 0.000 1.021 275 T CA -0.290 61.804 62.100 -0.009 0.000 0.957 275 T CB -0.056 68.864 68.868 0.087 0.000 1.047 275 T HN 0.131 nan 8.240 nan 0.000 0.511 276 R N 1.585 121.996 120.500 -0.150 0.000 2.316 276 R HA 0.007 4.341 4.340 -0.011 0.000 0.232 276 R C 1.037 177.342 176.300 0.009 0.000 1.137 276 R CA 1.670 57.727 56.100 -0.072 0.000 1.012 276 R CB -0.979 29.081 30.300 -0.400 0.000 0.859 276 R HN 0.391 nan 8.270 nan 0.000 0.474 277 N N 0.384 119.028 118.700 -0.093 0.000 2.268 277 N HA 0.104 4.837 4.740 -0.011 0.000 0.204 277 N C 0.220 175.535 175.510 -0.324 0.000 1.124 277 N CA 0.102 53.022 53.050 -0.217 0.000 0.838 277 N CB 0.929 39.302 38.487 -0.190 0.000 0.994 277 N HN 0.375 nan 8.380 nan 0.000 0.489 278 G N -0.285 108.272 108.800 -0.405 0.000 2.651 278 G HA2 0.239 4.192 3.960 -0.011 0.000 0.260 278 G HA3 0.239 4.192 3.960 -0.011 0.000 0.260 278 G C 0.508 174.673 174.900 -1.226 0.000 1.216 278 G CA -0.194 44.520 45.100 -0.644 0.000 0.913 278 G HN 0.140 nan 8.290 nan 0.000 0.535 279 M N -1.013 118.051 119.600 -0.894 0.000 2.198 279 M HA 0.254 4.728 4.480 -0.011 0.000 0.326 279 M C -0.289 175.913 176.300 -0.163 0.000 0.924 279 M CA -0.104 54.750 55.300 -0.743 0.000 1.118 279 M CB 0.789 32.803 32.600 -0.977 0.000 1.947 279 M HN 0.263 nan 8.290 nan 0.000 0.662 280 L N 1.561 122.791 121.223 0.011 0.000 2.296 280 L HA 0.802 5.135 4.340 -0.011 0.000 0.286 280 L C 0.202 177.227 176.870 0.259 0.000 1.023 280 L CA 0.441 55.430 54.840 0.249 0.000 0.812 280 L CB 1.108 43.271 42.059 0.174 0.000 1.223 280 L HN 0.357 nan 8.230 nan 0.000 0.421 281 G N 4.892 113.824 108.800 0.219 0.000 2.730 281 G HA2 -0.127 3.827 3.960 -0.011 0.000 0.686 281 G HA3 -0.127 3.827 3.960 -0.011 0.000 0.686 281 G C -2.414 172.546 174.900 0.100 0.000 1.343 281 G CA -0.299 44.870 45.100 0.115 0.000 0.826 281 G HN 0.538 nan 8.290 nan 0.000 0.582 282 P HA 0.028 nan 4.420 nan 0.000 0.220 282 P C 0.923 178.126 177.300 -0.161 0.000 1.152 282 P CA 1.522 64.522 63.100 -0.167 0.000 0.812 282 P CB 0.179 31.797 31.700 -0.136 0.000 0.792 283 D N -0.105 120.278 120.400 -0.028 0.000 2.178 283 D HA -0.175 4.459 4.640 -0.011 0.000 0.201 283 D C 1.897 178.287 176.300 0.149 0.000 0.980 283 D CA 1.044 55.094 54.000 0.085 0.000 0.842 283 D CB -1.085 39.760 40.800 0.075 0.000 0.948 283 D HN 0.390 nan 8.370 nan 0.000 0.472 284 Y N 0.300 120.665 120.300 0.108 0.000 2.497 284 Y HA 0.067 4.611 4.550 -0.011 0.000 0.292 284 Y C 0.525 176.506 175.900 0.136 0.000 1.137 284 Y CA 0.519 58.681 58.100 0.103 0.000 1.285 284 Y CB -0.341 38.148 38.460 0.049 0.000 0.991 284 Y HN -0.073 nan 8.280 nan 0.000 0.556 285 S N -1.861 113.644 115.700 -0.325 0.000 2.656 285 S HA 0.286 4.750 4.470 -0.011 0.000 0.273 285 S C 0.768 174.902 174.600 -0.778 0.000 1.168 285 S CA -0.300 57.786 58.200 -0.191 0.000 0.817 285 S CB 1.031 64.177 63.200 -0.090 0.000 1.146 285 S HN 0.357 nan 8.310 nan 0.000 0.475 286 T N -1.393 112.556 114.554 -1.008 0.000 2.833 286 T HA -0.026 4.317 4.350 -0.011 0.000 0.269 286 T C 0.549 174.673 174.700 -0.960 0.000 1.054 286 T CA 1.353 62.414 62.100 -1.732 0.000 1.135 286 T CB -0.870 66.648 68.868 -2.250 0.000 0.869 286 T HN 0.796 nan 8.240 nan 0.000 0.466 287 K N 0.104 120.241 120.400 -0.438 0.000 3.160 287 K HA -0.146 4.167 4.320 -0.011 0.000 0.280 287 K C 0.291 177.140 176.600 0.415 0.000 1.154 287 K CA 0.713 56.993 56.287 -0.012 0.000 0.822 287 K CB -2.454 30.033 32.500 -0.021 0.000 1.239 287 K HN 0.489 nan 8.250 nan 0.000 0.489 288 F N 0.600 120.665 119.950 0.190 0.000 2.558 288 F HA -0.056 4.465 4.527 -0.009 0.000 0.298 288 F C 2.553 178.544 175.800 0.318 0.000 1.119 288 F CA 0.840 59.035 58.000 0.325 0.000 1.451 288 F CB -0.846 38.237 39.000 0.139 0.000 1.091 288 F HN 0.207 nan 8.300 nan 0.000 0.563 289 S N 0.889 116.797 115.700 0.345 0.000 2.380 289 S HA -0.196 4.268 4.470 -0.011 0.000 0.229 289 S C -0.383 174.232 174.600 0.026 0.000 1.043 289 S CA 1.355 59.657 58.200 0.169 0.000 1.038 289 S CB -1.946 61.326 63.200 0.120 0.000 0.872 289 S HN 0.193 nan 8.310 nan 0.000 0.456 290 P HA -0.034 nan 4.420 nan 0.000 0.217 290 P C 1.314 178.559 177.300 -0.091 0.000 1.150 290 P CA 1.036 63.845 63.100 -0.486 0.000 0.832 290 P CB -0.261 30.636 31.700 -1.338 0.000 0.787 291 W N -0.792 120.660 121.300 0.254 0.000 2.436 291 W HA 0.048 4.700 4.660 -0.012 0.000 0.284 291 W C 1.962 178.606 176.519 0.208 0.000 1.225 291 W CA 0.666 58.200 57.345 0.315 0.000 1.271 291 W CB -1.038 28.560 29.460 0.230 0.000 1.114 291 W HN -0.011 nan 8.180 nan 0.000 0.559 292 L N 0.162 121.593 121.223 0.347 0.000 2.072 292 L HA -0.132 4.201 4.340 -0.011 0.000 0.205 292 L C 2.742 179.672 176.870 0.100 0.000 1.079 292 L CA 1.331 56.289 54.840 0.197 0.000 0.752 292 L CB -1.088 41.074 42.059 0.172 0.000 0.906 292 L HN -0.187 nan 8.230 nan 0.000 0.436 293 A N -0.304 122.549 122.820 0.054 0.000 1.902 293 A HA -0.206 4.108 4.320 -0.011 0.000 0.217 293 A C 1.896 179.384 177.584 -0.159 0.000 1.181 293 A CA 1.578 53.550 52.037 -0.108 0.000 0.623 293 A CB -0.729 18.151 19.000 -0.200 0.000 0.818 293 A HN 0.365 nan 8.150 nan 0.000 0.443 294 F N -0.621 119.367 119.950 0.064 0.000 2.797 294 F HA 0.310 4.830 4.527 -0.012 0.000 0.302 294 F C 1.835 177.687 175.800 0.087 0.000 1.130 294 F CA 0.691 58.750 58.000 0.099 0.000 1.387 294 F CB 0.056 39.167 39.000 0.186 0.000 1.107 294 F HN 0.378 nan 8.300 nan 0.000 0.577 295 G N -0.685 108.233 108.800 0.198 0.000 2.160 295 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.251 295 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.251 295 G C 1.027 176.027 174.900 0.166 0.000 1.008 295 G CA 0.345 45.517 45.100 0.120 0.000 0.724 295 G HN 0.432 nan 8.290 nan 0.000 0.514 296 C N -0.272 119.183 119.300 0.258 0.000 2.446 296 C HA 0.402 4.855 4.460 -0.011 0.000 0.279 296 C C 1.457 176.516 174.990 0.116 0.000 1.366 296 C CA 1.121 60.275 59.018 0.226 0.000 1.763 296 C CB -1.278 26.714 27.740 0.420 0.000 1.929 296 C HN 0.746 nan 8.230 nan 0.000 0.509 297 I N -1.748 118.898 120.570 0.127 0.000 2.969 297 I HA 0.677 4.840 4.170 -0.011 0.000 0.307 297 I C -0.525 175.636 176.117 0.073 0.000 1.149 297 I CA -0.375 60.946 61.300 0.035 0.000 1.008 297 I CB 2.158 40.169 38.000 0.018 0.000 1.232 297 I HN 0.033 nan 8.210 nan 0.000 0.435 298 S N 1.708 117.462 115.700 0.091 0.000 2.568 298 S HA 0.640 5.103 4.470 -0.011 0.000 0.293 298 S C -2.195 172.483 174.600 0.131 0.000 1.089 298 S CA -1.367 56.881 58.200 0.082 0.000 0.945 298 S CB 2.047 65.270 63.200 0.040 0.000 1.077 298 S HN 0.646 nan 8.310 nan 0.000 0.485 299 P HA -0.073 nan 4.420 nan 0.000 0.220 299 P C 1.092 178.462 177.300 0.118 0.000 1.148 299 P CA 0.863 64.025 63.100 0.103 0.000 0.803 299 P CB 0.103 31.850 31.700 0.079 0.000 0.782 300 R N -1.321 119.247 120.500 0.113 0.000 2.092 300 R HA -0.089 4.245 4.340 -0.011 0.000 0.231 300 R C 2.384 178.788 176.300 0.174 0.000 1.119 300 R CA 1.102 57.288 56.100 0.143 0.000 0.970 300 R CB -0.920 29.450 30.300 0.117 0.000 0.864 300 R HN 0.193 nan 8.270 nan 0.000 0.440 301 F N 1.695 121.628 119.950 -0.028 0.000 2.113 301 F HA -0.119 4.401 4.527 -0.011 0.000 0.297 301 F C 1.909 177.700 175.800 -0.015 0.000 1.103 301 F CA 1.235 59.150 58.000 -0.142 0.000 1.248 301 F CB -0.356 38.501 39.000 -0.240 0.000 0.999 301 F HN -0.159 nan 8.300 nan 0.000 0.475 302 I N -0.622 119.799 120.570 -0.250 0.000 2.208 302 I HA -0.339 3.825 4.170 -0.011 0.000 0.245 302 I C 2.350 178.481 176.117 0.024 0.000 1.097 302 I CA 1.780 62.930 61.300 -0.249 0.000 1.363 302 I CB -0.795 37.201 38.000 -0.007 0.000 1.051 302 I HN 0.268 nan 8.210 nan 0.000 0.413 303 Y N 1.902 122.194 120.300 -0.013 0.000 2.165 303 Y HA -0.263 4.280 4.550 -0.011 0.000 0.286 303 Y C 2.422 178.361 175.900 0.065 0.000 1.155 303 Y CA 1.688 59.810 58.100 0.037 0.000 1.164 303 Y CB -0.334 38.134 38.460 0.013 0.000 0.978 303 Y HN 0.188 nan 8.280 nan 0.000 0.513 304 E N -0.406 119.765 120.200 -0.048 0.000 2.150 304 E HA -0.183 4.161 4.350 -0.011 0.000 0.193 304 E C 2.013 178.641 176.600 0.046 0.000 0.985 304 E CA 1.064 57.441 56.400 -0.038 0.000 0.814 304 E CB -0.017 29.803 29.700 0.200 0.000 0.752 304 E HN 0.540 nan 8.360 nan 0.000 0.466 305 E N 0.405 120.628 120.200 0.039 0.000 2.106 305 E HA -0.112 4.231 4.350 -0.011 0.000 0.192 305 E C 2.299 179.084 176.600 0.308 0.000 0.984 305 E CA 0.548 57.109 56.400 0.270 0.000 0.806 305 E CB -0.085 29.711 29.700 0.161 0.000 0.750 305 E HN 0.113 nan 8.360 nan 0.000 0.458 306 V N 1.616 121.608 119.914 0.131 0.000 2.343 306 V HA -0.266 3.848 4.120 -0.011 0.000 0.247 306 V C 2.419 178.486 176.094 -0.046 0.000 1.051 306 V CA 1.684 63.936 62.300 -0.080 0.000 1.036 306 V CB -0.463 31.324 31.823 -0.060 0.000 0.654 306 V HN 0.257 nan 8.190 nan 0.000 0.451 307 Q N -0.445 119.273 119.800 -0.137 0.000 2.084 307 Q HA -0.249 4.085 4.340 -0.011 0.000 0.202 307 Q C 2.485 178.513 176.000 0.047 0.000 0.978 307 Q CA 1.875 57.605 55.803 -0.122 0.000 0.844 307 Q CB -0.250 28.333 28.738 -0.258 0.000 0.898 307 Q HN 0.522 nan 8.270 nan 0.000 0.426 308 R N -0.326 120.266 120.500 0.154 0.000 2.096 308 R HA -0.193 4.140 4.340 -0.011 0.000 0.235 308 R C 2.106 178.644 176.300 0.397 0.000 1.127 308 R CA 1.247 57.513 56.100 0.277 0.000 0.968 308 R CB -0.245 30.274 30.300 0.365 0.000 0.861 308 R HN 0.294 nan 8.270 nan 0.000 0.440 309 Y N 1.476 121.889 120.300 0.188 0.000 2.145 309 Y HA -0.196 4.347 4.550 -0.011 0.000 0.286 309 Y C 1.845 177.689 175.900 -0.094 0.000 1.145 309 Y CA 2.029 60.031 58.100 -0.162 0.000 1.148 309 Y CB 0.073 38.147 38.460 -0.643 0.000 0.981 309 Y HN 0.164 nan 8.280 nan 0.000 0.507 310 E N 0.050 120.326 120.200 0.126 0.000 2.110 310 E HA -0.251 4.093 4.350 -0.011 0.000 0.193 310 E C 2.104 178.711 176.600 0.011 0.000 0.988 310 E CA 1.344 57.783 56.400 0.065 0.000 0.804 310 E CB -0.141 29.604 29.700 0.076 0.000 0.745 310 E HN 0.454 nan 8.360 nan 0.000 0.458 311 K N 1.112 121.533 120.400 0.035 0.000 2.076 311 K HA -0.132 4.182 4.320 -0.011 0.000 0.204 311 K C 1.768 178.374 176.600 0.009 0.000 1.051 311 K CA 1.162 57.465 56.287 0.027 0.000 0.949 311 K CB 0.195 32.722 32.500 0.045 0.000 0.726 311 K HN 0.025 nan 8.250 nan 0.000 0.443 312 E N -0.556 119.662 120.200 0.029 0.000 2.170 312 E HA -0.042 4.301 4.350 -0.011 0.000 0.191 312 E C 1.911 178.465 176.600 -0.078 0.000 0.981 312 E CA 0.602 57.015 56.400 0.020 0.000 0.830 312 E CB 0.409 30.192 29.700 0.138 0.000 0.775 312 E HN 0.223 nan 8.360 nan 0.000 0.470 313 R N -0.319 120.031 120.500 -0.250 0.000 2.171 313 R HA 0.341 4.675 4.340 -0.011 0.000 0.171 313 R C -0.028 176.098 176.300 -0.289 0.000 1.662 313 R CA 0.109 55.984 56.100 -0.376 0.000 1.323 313 R CB 0.621 30.437 30.300 -0.807 0.000 1.180 313 R HN -0.030 nan 8.270 nan 0.000 0.474 314 V N 0.017 119.724 119.914 -0.346 0.000 3.048 314 V HA 0.740 4.853 4.120 -0.011 0.000 0.303 314 V C -2.016 174.096 176.094 0.029 0.000 1.214 314 V CA -0.725 61.515 62.300 -0.100 0.000 0.984 314 V CB 2.039 33.834 31.823 -0.046 0.000 1.054 314 V HN 0.395 nan 8.190 nan 0.000 0.430 315 A N 4.800 127.647 122.820 0.045 0.000 2.304 315 A HA 0.965 5.279 4.320 -0.011 0.000 0.314 315 A C -0.526 177.109 177.584 0.085 0.000 1.187 315 A CA -0.175 51.913 52.037 0.084 0.000 0.810 315 A CB 0.786 19.827 19.000 0.068 0.000 1.183 315 A HN 1.473 nan 8.150 nan 0.000 0.487 316 N N 1.197 119.967 118.700 0.116 0.000 3.522 316 N HA 0.182 4.915 4.740 -0.011 0.000 0.328 316 N C 0.122 175.736 175.510 0.173 0.000 1.623 316 N CA -0.690 52.425 53.050 0.110 0.000 0.812 316 N CB 0.090 38.625 38.487 0.079 0.000 2.008 316 N HN 0.188 nan 8.380 nan 0.000 0.601 317 N N -0.466 118.327 118.700 0.156 0.000 2.309 317 N HA -0.007 4.727 4.740 -0.011 0.000 0.182 317 N C 0.746 176.451 175.510 0.324 0.000 1.018 317 N CA 0.936 54.129 53.050 0.240 0.000 0.876 317 N CB -0.069 38.481 38.487 0.106 0.000 0.972 317 N HN 0.499 nan 8.380 nan 0.000 0.434 318 S N -0.313 115.519 115.700 0.220 0.000 2.377 318 S HA -0.076 4.387 4.470 -0.011 0.000 0.223 318 S C 2.153 176.924 174.600 0.285 0.000 1.030 318 S CA 1.437 59.801 58.200 0.274 0.000 0.970 318 S CB -0.236 63.061 63.200 0.162 0.000 0.830 318 S HN 0.607 nan 8.310 nan 0.000 0.473 319 T N -0.380 114.270 114.554 0.160 0.000 2.833 319 T HA -0.158 4.186 4.350 -0.011 0.000 0.269 319 T C 1.703 176.496 174.700 0.156 0.000 1.054 319 T CA 1.228 63.350 62.100 0.037 0.000 1.135 319 T CB -0.637 68.251 68.868 0.033 0.000 0.869 319 T HN 0.470 nan 8.240 nan 0.000 0.466 320 Y N -0.032 120.389 120.300 0.200 0.000 2.263 320 Y HA 0.108 4.652 4.550 -0.011 0.000 0.292 320 Y C 2.341 178.445 175.900 0.340 0.000 1.130 320 Y CA 0.276 58.527 58.100 0.251 0.000 1.179 320 Y CB -0.551 38.065 38.460 0.260 0.000 0.998 320 Y HN 0.263 nan 8.280 nan 0.000 0.532 321 W N 0.125 121.440 121.300 0.025 0.000 2.350 321 W HA -0.209 4.445 4.660 -0.010 0.000 0.289 321 W C 2.284 178.905 176.519 0.171 0.000 1.215 321 W CA 1.804 59.195 57.345 0.077 0.000 1.236 321 W CB -0.360 29.260 29.460 0.266 0.000 1.130 321 W HN 0.091 nan 8.180 nan 0.000 0.541 322 V N 1.318 121.311 119.914 0.131 0.000 2.490 322 V HA -0.277 3.837 4.120 -0.011 0.000 0.250 322 V C 2.027 178.105 176.094 -0.028 0.000 1.061 322 V CA 1.727 63.950 62.300 -0.128 0.000 1.064 322 V CB -0.399 31.282 31.823 -0.237 0.000 0.670 322 V HN 0.087 nan 8.190 nan 0.000 0.461 323 L N -1.285 119.896 121.223 -0.069 0.000 2.109 323 L HA -0.071 4.262 4.340 -0.011 0.000 0.207 323 L C 2.367 179.164 176.870 -0.121 0.000 1.086 323 L CA 1.851 56.661 54.840 -0.050 0.000 0.760 323 L CB -0.749 41.304 42.059 -0.009 0.000 0.910 323 L HN 0.443 nan 8.230 nan 0.000 0.437 324 F N 1.488 121.101 119.950 -0.561 0.000 2.095 324 F HA -0.242 4.278 4.527 -0.011 0.000 0.298 324 F C 2.574 178.282 175.800 -0.153 0.000 1.104 324 F CA 1.665 59.337 58.000 -0.546 0.000 1.232 324 F CB 0.008 38.265 39.000 -1.239 0.000 0.987 324 F HN 0.029 nan 8.300 nan 0.000 0.475 325 E N 0.523 120.768 120.200 0.073 0.000 2.106 325 E HA -0.142 4.201 4.350 -0.011 0.000 0.192 325 E C 2.430 179.140 176.600 0.184 0.000 0.984 325 E CA 1.045 57.571 56.400 0.210 0.000 0.806 325 E CB -0.620 29.239 29.700 0.264 0.000 0.750 325 E HN 0.483 nan 8.360 nan 0.000 0.458 326 L N 0.484 121.784 121.223 0.128 0.000 2.201 326 L HA -0.080 4.253 4.340 -0.011 0.000 0.212 326 L C 2.362 179.340 176.870 0.180 0.000 1.105 326 L CA 0.581 55.511 54.840 0.151 0.000 0.775 326 L CB -0.257 41.881 42.059 0.133 0.000 0.913 326 L HN 0.084 nan 8.230 nan 0.000 0.440 327 I N -1.912 118.748 120.570 0.149 0.000 2.546 327 I HA -0.258 3.906 4.170 -0.011 0.000 0.255 327 I C 2.099 178.384 176.117 0.280 0.000 1.163 327 I CA 1.293 62.727 61.300 0.222 0.000 1.457 327 I CB -0.212 37.824 38.000 0.061 0.000 1.092 327 I HN 0.344 nan 8.210 nan 0.000 0.434 328 W N 1.260 122.605 121.300 0.075 0.000 2.388 328 W HA -0.150 4.504 4.660 -0.009 0.000 0.294 328 W C 2.874 179.430 176.519 0.063 0.000 1.212 328 W CA 1.102 58.409 57.345 -0.064 0.000 1.271 328 W CB -0.104 29.192 29.460 -0.274 0.000 1.126 328 W HN 0.012 nan 8.180 nan 0.000 0.535 329 R N 0.560 121.261 120.500 0.336 0.000 2.073 329 R HA -0.174 4.159 4.340 -0.011 0.000 0.234 329 R C 1.633 178.017 176.300 0.141 0.000 1.134 329 R CA 2.251 58.496 56.100 0.242 0.000 0.952 329 R CB -0.569 29.828 30.300 0.163 0.000 0.850 329 R HN 0.001 nan 8.270 nan 0.000 0.433 330 D N -0.435 120.052 120.400 0.145 0.000 2.104 330 D HA -0.206 4.427 4.640 -0.011 0.000 0.194 330 D C 1.556 177.801 176.300 -0.091 0.000 0.994 330 D CA 1.255 55.273 54.000 0.029 0.000 0.830 330 D CB -0.430 40.595 40.800 0.374 0.000 0.959 330 D HN 0.257 nan 8.370 nan 0.000 0.452 331 Y N 0.257 120.466 120.300 -0.151 0.000 2.128 331 Y HA -0.251 4.293 4.550 -0.011 0.000 0.284 331 Y C 1.996 177.676 175.900 -0.366 0.000 1.154 331 Y CA 1.420 59.177 58.100 -0.571 0.000 1.149 331 Y CB -0.623 37.440 38.460 -0.662 0.000 0.976 331 Y HN -0.087 nan 8.280 nan 0.000 0.505 332 F N -0.050 119.808 119.950 -0.154 0.000 2.234 332 F HA -0.090 4.431 4.527 -0.011 0.000 0.299 332 F C 2.553 178.225 175.800 -0.214 0.000 1.087 332 F CA 1.564 59.427 58.000 -0.227 0.000 1.340 332 F CB -0.700 38.245 39.000 -0.091 0.000 1.031 332 F HN -0.000 nan 8.300 nan 0.000 0.500 333 R N 0.166 120.635 120.500 -0.053 0.000 2.066 333 R HA -0.141 4.193 4.340 -0.011 0.000 0.232 333 R C 1.897 178.152 176.300 -0.075 0.000 1.131 333 R CA 1.803 57.834 56.100 -0.115 0.000 0.955 333 R CB -1.145 29.009 30.300 -0.244 0.000 0.851 333 R HN 0.150 nan 8.270 nan 0.000 0.432 334 F N 0.021 119.972 119.950 0.001 0.000 2.186 334 F HA 0.011 4.532 4.527 -0.010 0.000 0.299 334 F C 1.931 177.645 175.800 -0.144 0.000 1.090 334 F CA 0.550 58.524 58.000 -0.042 0.000 1.307 334 F CB -0.834 38.108 39.000 -0.097 0.000 1.019 334 F HN 0.055 nan 8.300 nan 0.000 0.489 335 L N 0.329 121.462 121.223 -0.151 0.000 2.131 335 L HA -0.183 4.150 4.340 -0.011 0.000 0.210 335 L C 2.648 179.473 176.870 -0.074 0.000 1.092 335 L CA 1.855 56.560 54.840 -0.226 0.000 0.759 335 L CB -1.154 40.638 42.059 -0.445 0.000 0.903 335 L HN 0.232 nan 8.230 nan 0.000 0.435 336 S N -1.059 114.627 115.700 -0.023 0.000 2.382 336 S HA -0.199 4.265 4.470 -0.011 0.000 0.228 336 S C 2.036 176.647 174.600 0.018 0.000 1.027 336 S CA 1.540 59.726 58.200 -0.022 0.000 0.991 336 S CB -0.849 62.354 63.200 0.006 0.000 0.823 336 S HN 0.497 nan 8.310 nan 0.000 0.469 337 I N 1.656 122.281 120.570 0.092 0.000 2.202 337 I HA -0.110 4.053 4.170 -0.011 0.000 0.242 337 I C 2.831 179.019 176.117 0.118 0.000 1.091 337 I CA 1.514 62.903 61.300 0.148 0.000 1.368 337 I CB -0.349 37.784 38.000 0.223 0.000 1.058 337 I HN 0.322 nan 8.210 nan 0.000 0.410 338 K N 0.652 121.093 120.400 0.067 0.000 2.097 338 K HA -0.181 4.133 4.320 -0.011 0.000 0.206 338 K C 2.175 178.716 176.600 -0.098 0.000 1.049 338 K CA 1.716 57.989 56.287 -0.023 0.000 0.933 338 K CB -0.056 32.412 32.500 -0.054 0.000 0.717 338 K HN 0.377 nan 8.250 nan 0.000 0.442 339 C N 0.163 119.417 119.300 -0.077 0.000 2.485 339 C HA 0.216 4.670 4.460 -0.011 0.000 0.277 339 C C 1.515 176.443 174.990 -0.103 0.000 1.376 339 C CA 0.197 59.156 59.018 -0.098 0.000 1.759 339 C CB -1.034 26.640 27.740 -0.110 0.000 1.970 339 C HN 0.848 nan 8.230 nan 0.000 0.509 340 G N 1.595 110.350 108.800 -0.076 0.000 2.574 340 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.282 340 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.282 340 G C 0.439 175.258 174.900 -0.135 0.000 1.257 340 G CA 0.549 45.622 45.100 -0.045 0.000 0.956 340 G HN 0.377 nan 8.290 nan 0.000 0.560 341 N N 1.439 120.094 118.700 -0.076 0.000 2.571 341 N HA -0.033 4.700 4.740 -0.011 0.000 0.189 341 N C 2.418 177.589 175.510 -0.566 0.000 1.154 341 N CA 1.473 54.428 53.050 -0.157 0.000 0.907 341 N CB -0.151 38.326 38.487 -0.018 0.000 0.977 341 N HN 0.823 nan 8.380 nan 0.000 0.449 342 S N 0.139 115.645 115.700 -0.323 0.000 2.507 342 S HA -0.056 4.407 4.470 -0.011 0.000 0.235 342 S C 1.797 176.276 174.600 -0.202 0.000 0.988 342 S CA 0.137 58.225 58.200 -0.186 0.000 0.944 342 S CB -0.284 62.922 63.200 0.010 0.000 0.762 342 S HN 0.208 nan 8.310 nan 0.000 0.526 343 L N 0.257 121.236 121.223 -0.408 0.000 2.275 343 L HA 0.247 4.581 4.340 -0.011 0.000 0.215 343 L C 1.096 177.737 176.870 -0.383 0.000 1.119 343 L CA 1.533 56.087 54.840 -0.477 0.000 0.790 343 L CB -0.668 40.879 42.059 -0.853 0.000 0.919 343 L HN 0.335 nan 8.230 nan 0.000 0.443 344 F N -2.382 117.517 119.950 -0.084 0.000 2.704 344 F HA 0.266 4.787 4.527 -0.011 0.000 0.304 344 F C 0.959 176.797 175.800 0.064 0.000 1.094 344 F CA -0.763 57.203 58.000 -0.056 0.000 1.275 344 F CB -0.688 38.132 39.000 -0.300 0.000 1.073 344 F HN 0.011 nan 8.300 nan 0.000 0.586 345 H N 0.355 119.580 119.070 0.260 0.000 2.562 345 H HA 0.114 4.664 4.556 -0.011 0.000 0.352 345 H C 1.189 176.615 175.328 0.164 0.000 1.125 345 H CA -0.726 55.401 56.048 0.132 0.000 1.379 345 H CB 1.677 31.516 29.762 0.129 0.000 1.464 345 H HN -0.033 nan 8.280 nan 0.000 0.563 346 L N 2.752 124.032 121.223 0.095 0.000 2.051 346 L HA -0.132 4.202 4.340 -0.011 0.000 0.214 346 L C 2.238 179.344 176.870 0.394 0.000 1.076 346 L CA 2.297 57.195 54.840 0.097 0.000 0.758 346 L CB -0.862 41.182 42.059 -0.024 0.000 0.890 346 L HN 0.852 nan 8.230 nan 0.000 0.433 347 G N -1.775 107.201 108.800 0.293 0.000 2.744 347 G HA2 0.326 4.280 3.960 -0.011 0.000 0.211 347 G HA3 0.326 4.280 3.960 -0.011 0.000 0.211 347 G C 0.937 175.979 174.900 0.238 0.000 1.143 347 G CA 0.499 45.755 45.100 0.260 0.000 0.788 347 G HN 0.927 nan 8.290 nan 0.000 0.534 348 G N 0.032 109.019 108.800 0.312 0.000 2.749 348 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.242 348 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.242 348 G C -1.095 173.879 174.900 0.123 0.000 1.364 348 G CA -0.055 45.171 45.100 0.210 0.000 0.888 348 G HN 0.112 nan 8.290 nan 0.000 0.566 349 P HA -0.050 nan 4.420 nan 0.000 0.218 349 P C 1.853 179.174 177.300 0.036 0.000 1.148 349 P CA 1.621 64.741 63.100 0.033 0.000 0.822 349 P CB -0.022 31.689 31.700 0.019 0.000 0.784 350 R N -0.834 119.687 120.500 0.036 0.000 2.280 350 R HA -0.037 4.296 4.340 -0.011 0.000 0.207 350 R C 0.274 176.606 176.300 0.053 0.000 1.043 350 R CA 0.298 56.417 56.100 0.032 0.000 1.006 350 R CB -0.671 29.640 30.300 0.018 0.000 0.885 350 R HN 0.000 nan 8.270 nan 0.000 0.467 351 N N 0.439 119.188 118.700 0.081 0.000 2.714 351 N HA -0.163 4.570 4.740 -0.011 0.000 0.253 351 N C -1.282 174.283 175.510 0.092 0.000 1.024 351 N CA 0.583 53.691 53.050 0.096 0.000 0.726 351 N CB -1.005 37.526 38.487 0.073 0.000 0.908 351 N HN -0.018 nan 8.380 nan 0.000 0.542 352 V N 1.092 121.075 119.914 0.115 0.000 2.834 352 V HA 0.171 4.285 4.120 -0.011 0.000 0.301 352 V C 1.479 177.669 176.094 0.160 0.000 1.066 352 V CA 0.102 62.478 62.300 0.127 0.000 1.052 352 V CB 1.432 33.341 31.823 0.143 0.000 1.021 352 V HN 0.720 nan 8.190 nan 0.000 0.480 353 Q N 1.680 121.558 119.800 0.130 0.000 1.085 353 Q HA -0.273 4.061 4.340 -0.011 0.000 0.438 353 Q C 0.955 177.024 176.000 0.114 0.000 1.024 353 Q CA 2.225 58.100 55.803 0.119 0.000 0.456 353 Q CB -0.949 27.893 28.738 0.174 0.000 5.216 353 Q HN 0.984 nan 8.270 nan 0.000 0.509 354 G N -1.042 107.793 108.800 0.058 0.000 2.472 354 G HA2 0.273 4.226 3.960 -0.011 0.000 0.199 354 G HA3 0.273 4.226 3.960 -0.011 0.000 0.199 354 G C -0.154 174.723 174.900 -0.038 0.000 1.547 354 G CA 0.646 45.761 45.100 0.026 0.000 0.701 354 G HN 0.704 nan 8.290 nan 0.000 0.623 355 K N -1.238 118.985 120.400 -0.295 0.000 2.527 355 K HA -0.281 4.033 4.320 -0.011 0.000 0.132 355 K C -0.644 175.676 176.600 -0.466 0.000 1.376 355 K CA 1.935 57.822 56.287 -0.666 0.000 0.777 355 K CB -0.861 30.747 32.500 -1.487 0.000 0.514 355 K HN 0.767 nan 8.250 nan 0.000 1.025 356 W N -2.510 118.798 121.300 0.013 0.000 3.078 356 W HA -0.190 4.464 4.660 -0.011 0.000 0.451 356 W C 0.116 176.626 176.519 -0.016 0.000 1.860 356 W CA 0.574 57.919 57.345 0.001 0.000 0.459 356 W CB -1.553 27.912 29.460 0.009 0.000 2.859 356 W HN 0.533 nan 8.180 nan 0.000 0.416 357 S N 1.932 117.765 115.700 0.221 0.000 2.610 357 S HA 0.459 4.922 4.470 -0.011 0.000 0.273 357 S C 0.488 175.137 174.600 0.081 0.000 1.274 357 S CA -0.301 57.965 58.200 0.111 0.000 1.023 357 S CB 1.155 64.400 63.200 0.076 0.000 0.962 357 S HN 0.484 nan 8.310 nan 0.000 0.523 358 Q N 1.244 121.071 119.800 0.045 0.000 2.115 358 Q HA 0.154 4.488 4.340 -0.011 0.000 0.249 358 Q C -1.076 174.929 176.000 0.009 0.000 0.830 358 Q CA -0.408 55.392 55.803 -0.006 0.000 1.104 358 Q CB 0.467 29.245 28.738 0.067 0.000 1.207 358 Q HN 0.709 nan 8.270 nan 0.000 0.464 359 D N 1.600 122.021 120.400 0.035 0.000 2.536 359 D HA -0.127 4.507 4.640 -0.011 0.000 0.260 359 D C 0.953 177.305 176.300 0.087 0.000 1.270 359 D CA 0.702 54.736 54.000 0.056 0.000 0.934 359 D CB 1.137 41.971 40.800 0.057 0.000 1.129 359 D HN 0.122 nan 8.370 nan 0.000 0.533 360 Q N 4.495 124.351 119.800 0.093 0.000 2.135 360 Q HA -0.162 4.172 4.340 -0.011 0.000 0.204 360 Q C 1.722 177.810 176.000 0.147 0.000 0.981 360 Q CA 1.569 57.458 55.803 0.144 0.000 0.856 360 Q CB 0.086 28.896 28.738 0.119 0.000 0.902 360 Q HN 0.492 nan 8.270 nan 0.000 0.425 361 K N -0.537 119.920 120.400 0.094 0.000 2.026 361 K HA -0.089 4.224 4.320 -0.011 0.000 0.208 361 K C 2.065 178.708 176.600 0.072 0.000 1.048 361 K CA 1.179 57.506 56.287 0.067 0.000 0.929 361 K CB -0.211 32.320 32.500 0.051 0.000 0.713 361 K HN 0.265 nan 8.250 nan 0.000 0.439 362 L N 0.089 121.367 121.223 0.093 0.000 2.017 362 L HA -0.217 4.117 4.340 -0.011 0.000 0.208 362 L C 2.417 179.362 176.870 0.125 0.000 1.073 362 L CA 1.243 56.147 54.840 0.105 0.000 0.745 362 L CB -0.451 41.663 42.059 0.092 0.000 0.894 362 L HN 0.179 nan 8.230 nan 0.000 0.432 363 F N 1.288 121.234 119.950 -0.006 0.000 2.095 363 F HA -0.258 4.263 4.527 -0.009 0.000 0.298 363 F C 2.421 178.229 175.800 0.015 0.000 1.104 363 F CA 1.830 59.814 58.000 -0.026 0.000 1.232 363 F CB -0.312 38.623 39.000 -0.108 0.000 0.987 363 F HN 0.091 nan 8.300 nan 0.000 0.475 364 E N -0.126 119.941 120.200 -0.221 0.000 2.160 364 E HA -0.214 4.129 4.350 -0.011 0.000 0.195 364 E C 2.352 178.791 176.600 -0.268 0.000 0.991 364 E CA 1.486 57.674 56.400 -0.354 0.000 0.810 364 E CB -0.371 29.248 29.700 -0.134 0.000 0.742 364 E HN 0.570 nan 8.360 nan 0.000 0.466 365 S N 0.157 115.799 115.700 -0.096 0.000 2.402 365 S HA -0.185 4.279 4.470 -0.011 0.000 0.229 365 S C 1.709 176.320 174.600 0.018 0.000 1.021 365 S CA 0.621 58.809 58.200 -0.019 0.000 0.974 365 S CB -0.515 62.727 63.200 0.072 0.000 0.800 365 S HN 0.507 nan 8.310 nan 0.000 0.484 366 W N 2.730 123.923 121.300 -0.179 0.000 2.408 366 W HA 0.109 4.764 4.660 -0.008 0.000 0.311 366 W C 2.708 179.049 176.519 -0.297 0.000 1.190 366 W CA 1.317 58.586 57.345 -0.127 0.000 1.321 366 W CB -0.413 29.010 29.460 -0.061 0.000 1.143 366 W HN 0.193 nan 8.180 nan 0.000 0.501 367 R N 0.230 120.456 120.500 -0.457 0.000 2.083 367 R HA -0.177 4.157 4.340 -0.011 0.000 0.237 367 R C 0.876 176.852 176.300 -0.540 0.000 1.137 367 R CA 2.120 57.697 56.100 -0.872 0.000 0.951 367 R CB -0.732 28.678 30.300 -1.483 0.000 0.851 367 R HN 0.081 nan 8.270 nan 0.000 0.434 368 D N -0.197 119.970 120.400 -0.389 0.000 2.325 368 D HA 0.131 4.764 4.640 -0.011 0.000 0.234 368 D C 0.102 176.302 176.300 -0.167 0.000 1.122 368 D CA 0.782 54.641 54.000 -0.235 0.000 0.850 368 D CB 0.645 41.331 40.800 -0.190 0.000 0.921 368 D HN 0.361 nan 8.370 nan 0.000 0.513 369 A N 1.051 123.757 122.820 -0.191 0.000 2.610 369 A HA -0.284 4.029 4.320 -0.011 0.000 0.299 369 A C 0.627 178.170 177.584 -0.068 0.000 1.487 369 A CA 0.823 52.782 52.037 -0.131 0.000 0.743 369 A CB -2.128 16.803 19.000 -0.114 0.000 1.070 369 A HN 0.346 nan 8.150 nan 0.000 0.439 370 K N -0.618 119.746 120.400 -0.061 0.000 3.123 370 K HA 0.180 4.493 4.320 -0.011 0.000 0.209 370 K C 1.358 177.956 176.600 -0.004 0.000 1.132 370 K CA 0.478 56.725 56.287 -0.067 0.000 0.992 370 K CB 0.321 32.769 32.500 -0.086 0.000 0.773 370 K HN 0.725 nan 8.250 nan 0.000 0.458 371 T N -3.058 111.539 114.554 0.071 0.000 3.043 371 T HA 0.080 4.423 4.350 -0.011 0.000 0.263 371 T C 1.569 176.343 174.700 0.123 0.000 1.094 371 T CA 0.984 63.206 62.100 0.202 0.000 1.127 371 T CB 0.121 69.175 68.868 0.310 0.000 0.905 371 T HN 0.388 nan 8.240 nan 0.000 0.490 372 G N 0.247 109.073 108.800 0.043 0.000 2.176 372 G HA2 -0.198 3.756 3.960 -0.011 0.000 0.232 372 G HA3 -0.198 3.756 3.960 -0.011 0.000 0.232 372 G C -0.235 174.620 174.900 -0.076 0.000 0.986 372 G CA -0.081 44.992 45.100 -0.045 0.000 0.643 372 G HN 0.606 nan 8.290 nan 0.000 0.522 373 Y N 0.340 120.726 120.300 0.143 0.000 2.402 373 Y HA 0.475 5.017 4.550 -0.013 0.000 0.332 373 Y C -1.096 174.728 175.900 -0.127 0.000 0.960 373 Y CA -2.062 56.001 58.100 -0.063 0.000 1.228 373 Y CB 1.865 40.224 38.460 -0.168 0.000 1.120 373 Y HN -0.047 nan 8.280 nan 0.000 0.491 374 P HA -0.270 nan 4.420 nan 0.000 0.216 374 P C 1.814 179.083 177.300 -0.052 0.000 1.157 374 P CA 1.244 64.184 63.100 -0.267 0.000 0.880 374 P CB 0.347 31.770 31.700 -0.462 0.000 0.791 375 L N -1.018 120.222 121.223 0.028 0.000 2.013 375 L HA -0.185 4.149 4.340 -0.011 0.000 0.212 375 L C 2.062 178.947 176.870 0.024 0.000 1.073 375 L CA 2.029 56.927 54.840 0.096 0.000 0.753 375 L CB -1.240 40.841 42.059 0.037 0.000 0.890 375 L HN -0.115 nan 8.230 nan 0.000 0.432 376 I N -0.385 120.132 120.570 -0.089 0.000 2.133 376 I HA -0.230 3.933 4.170 -0.011 0.000 0.238 376 I C 2.239 178.275 176.117 -0.135 0.000 1.074 376 I CA 1.279 62.471 61.300 -0.181 0.000 1.342 376 I CB -1.645 36.087 38.000 -0.447 0.000 1.053 376 I HN 0.278 nan 8.210 nan 0.000 0.404 377 D N 1.321 121.674 120.400 -0.077 0.000 2.123 377 D HA -0.148 4.485 4.640 -0.011 0.000 0.196 377 D C 2.255 178.506 176.300 -0.082 0.000 0.992 377 D CA 1.670 55.637 54.000 -0.055 0.000 0.833 377 D CB -0.154 40.700 40.800 0.089 0.000 0.954 377 D HN 0.322 nan 8.370 nan 0.000 0.455 378 A N 1.207 124.000 122.820 -0.046 0.000 1.902 378 A HA -0.209 4.105 4.320 -0.011 0.000 0.217 378 A C 2.060 179.509 177.584 -0.226 0.000 1.181 378 A CA 1.373 53.350 52.037 -0.101 0.000 0.623 378 A CB -0.499 18.442 19.000 -0.099 0.000 0.818 378 A HN 0.152 nan 8.150 nan 0.000 0.443 379 N N -0.591 118.093 118.700 -0.027 0.000 2.120 379 N HA -0.115 4.618 4.740 -0.011 0.000 0.188 379 N C 1.671 177.020 175.510 -0.268 0.000 1.024 379 N CA 1.642 54.644 53.050 -0.080 0.000 0.852 379 N CB -0.284 38.177 38.487 -0.043 0.000 1.003 379 N HN 0.331 nan 8.380 nan 0.000 0.424 380 M N 1.046 120.473 119.600 -0.288 0.000 2.229 380 M HA -0.061 4.413 4.480 -0.011 0.000 0.264 380 M C 2.010 178.131 176.300 -0.299 0.000 1.063 380 M CA 0.999 56.092 55.300 -0.346 0.000 1.114 380 M CB -0.823 31.499 32.600 -0.463 0.000 1.387 380 M HN 0.085 nan 8.290 nan 0.000 0.420 381 K N 0.434 120.643 120.400 -0.319 0.000 2.103 381 K HA -0.157 4.156 4.320 -0.011 0.000 0.204 381 K C 1.971 178.225 176.600 -0.577 0.000 1.052 381 K CA 1.157 57.258 56.287 -0.310 0.000 0.945 381 K CB 0.062 32.451 32.500 -0.186 0.000 0.722 381 K HN 0.337 nan 8.250 nan 0.000 0.443 382 E N 0.580 120.190 120.200 -0.983 0.000 2.058 382 E HA -0.236 4.108 4.350 -0.011 0.000 0.194 382 E C 2.039 178.335 176.600 -0.507 0.000 0.997 382 E CA 1.160 56.804 56.400 -1.259 0.000 0.801 382 E CB -0.071 29.035 29.700 -0.990 0.000 0.746 382 E HN 0.231 nan 8.360 nan 0.000 0.450 383 L N 1.087 122.076 121.223 -0.390 0.000 1.989 383 L HA -0.190 4.144 4.340 -0.011 0.000 0.211 383 L C 2.479 179.212 176.870 -0.227 0.000 1.071 383 L CA 2.638 57.292 54.840 -0.311 0.000 0.749 383 L CB -0.813 41.024 42.059 -0.369 0.000 0.890 383 L HN 0.242 nan 8.230 nan 0.000 0.431 384 S N -3.006 112.597 115.700 -0.162 0.000 2.447 384 S HA -0.113 4.351 4.470 -0.011 0.000 0.233 384 S C 1.677 176.251 174.600 -0.044 0.000 1.006 384 S CA 1.244 59.404 58.200 -0.067 0.000 0.957 384 S CB -0.919 62.312 63.200 0.051 0.000 0.773 384 S HN 0.558 nan 8.310 nan 0.000 0.507 385 T N 1.807 116.325 114.554 -0.060 0.000 2.976 385 T HA 0.050 4.393 4.350 -0.011 0.000 0.257 385 T C 2.018 176.769 174.700 0.086 0.000 1.051 385 T CA 1.498 63.622 62.100 0.040 0.000 1.141 385 T CB -0.221 68.723 68.868 0.127 0.000 0.881 385 T HN 0.809 nan 8.240 nan 0.000 0.461 386 T N -2.121 112.471 114.554 0.064 0.000 2.959 386 T HA 0.454 4.797 4.350 -0.011 0.000 0.254 386 T C 1.749 176.503 174.700 0.090 0.000 1.003 386 T CA 0.775 62.964 62.100 0.148 0.000 0.950 386 T CB 0.286 69.322 68.868 0.280 0.000 1.090 386 T HN 0.450 nan 8.240 nan 0.000 0.503 387 G N 1.121 109.905 108.800 -0.028 0.000 2.143 387 G HA2 -0.180 3.774 3.960 -0.011 0.000 0.249 387 G HA3 -0.180 3.774 3.960 -0.011 0.000 0.249 387 G C -0.213 174.616 174.900 -0.119 0.000 0.981 387 G CA 0.249 45.278 45.100 -0.119 0.000 0.665 387 G HN 0.740 nan 8.290 nan 0.000 0.528 388 F N -0.280 119.548 119.950 -0.203 0.000 2.599 388 F HA 0.859 5.378 4.527 -0.013 0.000 0.311 388 F C -0.421 175.281 175.800 -0.163 0.000 1.076 388 F CA -1.251 56.630 58.000 -0.199 0.000 0.937 388 F CB 1.892 40.867 39.000 -0.041 0.000 1.282 388 F HN 0.140 nan 8.300 nan 0.000 0.460 389 M N 3.863 122.901 119.600 -0.936 0.000 2.413 389 M HA 0.366 4.839 4.480 -0.011 0.000 0.287 389 M C -1.124 174.747 176.300 -0.715 0.000 1.186 389 M CA -0.595 54.375 55.300 -0.550 0.000 0.927 389 M CB 2.112 34.408 32.600 -0.507 0.000 1.715 389 M HN 0.762 nan 8.290 nan 0.000 0.478 390 S N 2.109 117.692 115.700 -0.194 0.000 2.576 390 S HA 0.086 4.550 4.470 -0.011 0.000 0.272 390 S C 0.547 175.029 174.600 -0.196 0.000 1.352 390 S CA 0.215 58.404 58.200 -0.017 0.000 1.021 390 S CB 0.819 63.990 63.200 -0.048 0.000 0.887 390 S HN 0.907 nan 8.310 nan 0.000 0.542 391 N N 1.420 120.056 118.700 -0.106 0.000 2.104 391 N HA -0.204 4.529 4.740 -0.011 0.000 0.190 391 N C 1.832 177.200 175.510 -0.237 0.000 1.024 391 N CA 1.636 54.588 53.050 -0.164 0.000 0.853 391 N CB -0.357 38.081 38.487 -0.082 0.000 1.008 391 N HN 0.701 nan 8.380 nan 0.000 0.424 392 R N 0.004 120.341 120.500 -0.271 0.000 2.073 392 R HA 0.041 4.374 4.340 -0.011 0.000 0.234 392 R C 2.174 178.261 176.300 -0.356 0.000 1.134 392 R CA 2.022 57.898 56.100 -0.373 0.000 0.952 392 R CB -1.310 28.675 30.300 -0.524 0.000 0.850 392 R HN 0.326 nan 8.270 nan 0.000 0.433 393 G N 0.201 108.809 108.800 -0.320 0.000 2.418 393 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.217 393 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.217 393 G C 1.402 176.178 174.900 -0.208 0.000 1.158 393 G CA 0.779 45.722 45.100 -0.262 0.000 0.771 393 G HN 0.361 nan 8.290 nan 0.000 0.545 394 R N 0.057 120.437 120.500 -0.201 0.000 2.081 394 R HA -0.067 4.267 4.340 -0.011 0.000 0.235 394 R C 2.803 178.913 176.300 -0.317 0.000 1.131 394 R CA 1.480 57.524 56.100 -0.094 0.000 0.960 394 R CB -0.362 29.898 30.300 -0.067 0.000 0.856 394 R HN 0.464 nan 8.270 nan 0.000 0.436 395 Q N 0.403 119.929 119.800 -0.458 0.000 2.084 395 Q HA -0.118 4.215 4.340 -0.011 0.000 0.202 395 Q C 2.219 177.649 176.000 -0.950 0.000 0.978 395 Q CA 1.276 56.636 55.803 -0.738 0.000 0.844 395 Q CB -0.108 28.159 28.738 -0.785 0.000 0.898 395 Q HN 0.392 nan 8.270 nan 0.000 0.426 396 I N 0.614 120.760 120.570 -0.707 0.000 2.163 396 I HA -0.231 3.933 4.170 -0.011 0.000 0.240 396 I C 2.461 178.468 176.117 -0.184 0.000 1.081 396 I CA 1.140 62.153 61.300 -0.478 0.000 1.353 396 I CB -0.567 37.289 38.000 -0.240 0.000 1.054 396 I HN 0.132 nan 8.210 nan 0.000 0.407 397 V N -1.305 118.582 119.914 -0.045 0.000 2.594 397 V HA -0.275 3.838 4.120 -0.011 0.000 0.253 397 V C 2.505 178.810 176.094 0.351 0.000 1.069 397 V CA 1.716 64.186 62.300 0.284 0.000 1.082 397 V CB -1.369 30.670 31.823 0.360 0.000 0.680 397 V HN 0.683 nan 8.190 nan 0.000 0.469 398 C N 0.505 119.741 119.300 -0.107 0.000 2.453 398 C HA -0.107 4.347 4.460 -0.011 0.000 0.277 398 C C 3.161 178.058 174.990 -0.154 0.000 1.262 398 C CA 1.681 60.451 59.018 -0.412 0.000 1.718 398 C CB -0.774 26.341 27.740 -1.041 0.000 2.031 398 C HN 0.729 nan 8.230 nan 0.000 0.480 399 S N -0.774 114.810 115.700 -0.193 0.000 2.368 399 S HA -0.188 4.275 4.470 -0.011 0.000 0.225 399 S C 1.707 176.327 174.600 0.033 0.000 1.030 399 S CA 1.799 59.956 58.200 -0.072 0.000 0.999 399 S CB -0.773 62.376 63.200 -0.084 0.000 0.844 399 S HN 0.700 nan 8.310 nan 0.000 0.459 400 F N 1.867 121.792 119.950 -0.042 0.000 2.095 400 F HA -0.044 4.479 4.527 -0.006 0.000 0.298 400 F C 2.002 177.831 175.800 0.049 0.000 1.104 400 F CA 1.806 59.829 58.000 0.038 0.000 1.232 400 F CB -0.561 38.507 39.000 0.115 0.000 0.987 400 F HN 0.287 nan 8.300 nan 0.000 0.475 401 L N -0.655 120.621 121.223 0.088 0.000 2.046 401 L HA -0.184 4.149 4.340 -0.011 0.000 0.208 401 L C 2.089 178.869 176.870 -0.149 0.000 1.077 401 L CA 1.466 56.168 54.840 -0.230 0.000 0.747 401 L CB -0.455 41.263 42.059 -0.568 0.000 0.896 401 L HN 0.053 nan 8.230 nan 0.000 0.432 402 V N -0.145 119.746 119.914 -0.039 0.000 2.346 402 V HA -0.157 3.956 4.120 -0.011 0.000 0.244 402 V C 2.578 178.742 176.094 0.116 0.000 1.037 402 V CA 1.962 64.262 62.300 0.001 0.000 1.029 402 V CB -0.548 31.268 31.823 -0.012 0.000 0.663 402 V HN 0.432 nan 8.190 nan 0.000 0.454 403 R N -0.445 120.126 120.500 0.117 0.000 2.105 403 R HA 0.019 4.352 4.340 -0.011 0.000 0.214 403 R C 1.912 178.292 176.300 0.133 0.000 1.091 403 R CA 1.104 57.338 56.100 0.224 0.000 1.007 403 R CB -0.212 30.332 30.300 0.406 0.000 0.912 403 R HN 0.494 nan 8.270 nan 0.000 0.450 404 D N 0.520 120.890 120.400 -0.050 0.000 2.183 404 D HA -0.009 4.624 4.640 -0.011 0.000 0.205 404 D C 1.837 177.956 176.300 -0.302 0.000 0.962 404 D CA 1.114 54.978 54.000 -0.227 0.000 0.849 404 D CB 0.218 40.665 40.800 -0.587 0.000 0.978 404 D HN 0.167 nan 8.370 nan 0.000 0.488 405 M N -0.519 118.858 119.600 -0.371 0.000 2.510 405 M HA 0.144 4.617 4.480 -0.011 0.000 0.256 405 M C 1.145 177.424 176.300 -0.035 0.000 1.132 405 M CA 0.496 55.673 55.300 -0.205 0.000 1.105 405 M CB 0.747 33.215 32.600 -0.220 0.000 1.375 405 M HN 0.011 nan 8.290 nan 0.000 0.477 406 G N 2.306 111.135 108.800 0.048 0.000 2.198 406 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.260 406 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.260 406 G C -0.055 175.026 174.900 0.302 0.000 1.025 406 G CA -0.034 45.204 45.100 0.231 0.000 0.769 406 G HN 0.380 nan 8.290 nan 0.000 0.507 407 L N 0.123 121.423 121.223 0.129 0.000 2.399 407 L HA 0.359 4.692 4.340 -0.011 0.000 0.266 407 L C 0.839 177.696 176.870 -0.021 0.000 1.114 407 L CA -0.978 53.892 54.840 0.051 0.000 0.804 407 L CB 0.707 42.709 42.059 -0.095 0.000 1.146 407 L HN 0.148 nan 8.230 nan 0.000 0.451 408 D N 2.449 122.814 120.400 -0.058 0.000 2.502 408 D HA -0.140 4.494 4.640 -0.011 0.000 0.249 408 D C 1.070 177.140 176.300 -0.383 0.000 1.188 408 D CA -0.018 53.849 54.000 -0.221 0.000 0.890 408 D CB 0.636 41.346 40.800 -0.149 0.000 1.140 408 D HN 0.539 nan 8.370 nan 0.000 0.505 409 W N 5.241 126.264 121.300 -0.462 0.000 2.364 409 W HA -0.175 4.478 4.660 -0.012 0.000 0.281 409 W C 1.083 177.315 176.519 -0.478 0.000 1.219 409 W CA 0.016 57.129 57.345 -0.387 0.000 1.220 409 W CB -0.692 28.622 29.460 -0.244 0.000 1.127 409 W HN 0.388 nan 8.180 nan 0.000 0.556 410 R N 0.360 120.252 120.500 -1.013 0.000 2.237 410 R HA -0.034 4.300 4.340 -0.011 0.000 0.219 410 R C 2.426 178.470 176.300 -0.426 0.000 1.080 410 R CA 1.594 57.209 56.100 -0.809 0.000 0.995 410 R CB -0.393 29.445 30.300 -0.770 0.000 0.875 410 R HN 0.251 nan 8.270 nan 0.000 0.462 411 M N -0.594 118.597 119.600 -0.681 0.000 2.132 411 M HA -0.052 4.422 4.480 -0.011 0.000 0.263 411 M C 2.338 178.409 176.300 -0.381 0.000 1.065 411 M CA 1.787 56.517 55.300 -0.949 0.000 1.122 411 M CB -0.324 31.496 32.600 -1.301 0.000 1.365 411 M HN 0.330 nan 8.290 nan 0.000 0.411 412 G N -0.166 108.268 108.800 -0.611 0.000 2.403 412 G HA2 -0.061 3.893 3.960 -0.011 0.000 0.216 412 G HA3 -0.061 3.893 3.960 -0.011 0.000 0.216 412 G C 1.625 175.916 174.900 -1.014 0.000 1.154 412 G CA 0.840 45.514 45.100 -0.710 0.000 0.784 412 G HN 0.517 nan 8.290 nan 0.000 0.538 413 A N 0.829 122.698 122.820 -1.584 0.000 1.933 413 A HA 0.008 4.322 4.320 -0.011 0.000 0.218 413 A C 2.140 179.470 177.584 -0.424 0.000 1.175 413 A CA 1.802 52.983 52.037 -1.426 0.000 0.628 413 A CB -0.323 18.031 19.000 -1.076 0.000 0.814 413 A HN 0.432 nan 8.150 nan 0.000 0.444 414 E N -1.456 118.709 120.200 -0.058 0.000 2.152 414 E HA -0.159 4.185 4.350 -0.011 0.000 0.192 414 E C 1.823 178.739 176.600 0.526 0.000 0.983 414 E CA 0.632 57.179 56.400 0.246 0.000 0.818 414 E CB -0.209 29.635 29.700 0.240 0.000 0.758 414 E HN 0.887 nan 8.360 nan 0.000 0.467 415 W N 0.260 121.845 121.300 0.474 0.000 2.418 415 W HA -0.183 4.469 4.660 -0.013 0.000 0.292 415 W C 1.303 178.063 176.519 0.402 0.000 1.213 415 W CA 0.641 58.259 57.345 0.455 0.000 1.283 415 W CB -0.059 29.753 29.460 0.587 0.000 1.119 415 W HN 0.047 nan 8.180 nan 0.000 0.542 416 F N 1.406 121.429 119.950 0.122 0.000 2.186 416 F HA -0.163 4.358 4.527 -0.011 0.000 0.299 416 F C 2.511 178.214 175.800 -0.162 0.000 1.090 416 F CA 1.858 59.861 58.000 0.005 0.000 1.307 416 F CB -1.245 37.924 39.000 0.281 0.000 1.019 416 F HN 0.012 nan 8.300 nan 0.000 0.489 417 E N -0.509 119.668 120.200 -0.039 0.000 2.110 417 E HA -0.189 4.154 4.350 -0.011 0.000 0.193 417 E C 1.940 178.262 176.600 -0.462 0.000 0.988 417 E CA 1.855 57.915 56.400 -0.566 0.000 0.804 417 E CB -0.070 29.292 29.700 -0.563 0.000 0.745 417 E HN 0.276 nan 8.360 nan 0.000 0.458 418 T N -0.337 114.059 114.554 -0.263 0.000 2.737 418 T HA -0.131 4.213 4.350 -0.011 0.000 0.265 418 T C 1.913 176.383 174.700 -0.383 0.000 1.038 418 T CA 1.321 63.250 62.100 -0.284 0.000 1.144 418 T CB -0.256 68.433 68.868 -0.299 0.000 0.866 418 T HN 0.350 nan 8.240 nan 0.000 0.434 419 C N 0.619 119.587 119.300 -0.555 0.000 2.492 419 C HA 0.360 4.813 4.460 -0.011 0.000 0.279 419 C C 1.226 176.017 174.990 -0.331 0.000 1.335 419 C CA -0.694 58.022 59.018 -0.505 0.000 1.734 419 C CB -0.966 26.338 27.740 -0.726 0.000 2.027 419 C HN 0.431 nan 8.230 nan 0.000 0.496 420 L N 2.104 123.152 121.223 -0.291 0.000 2.462 420 L HA 0.045 4.379 4.340 -0.011 0.000 0.272 420 L C 1.244 178.019 176.870 -0.159 0.000 1.166 420 L CA -0.086 54.613 54.840 -0.235 0.000 0.880 420 L CB 0.426 42.384 42.059 -0.169 0.000 1.142 420 L HN 0.378 nan 8.230 nan 0.000 0.473 421 L N 2.284 123.358 121.223 -0.248 0.000 2.083 421 L HA -0.185 4.149 4.340 -0.011 0.000 0.209 421 L C 1.498 178.210 176.870 -0.262 0.000 1.083 421 L CA 1.194 55.840 54.840 -0.324 0.000 0.752 421 L CB -0.393 41.240 42.059 -0.710 0.000 0.899 421 L HN 0.810 nan 8.230 nan 0.000 0.433 422 D N -2.021 118.218 120.400 -0.269 0.000 2.336 422 D HA -0.121 4.513 4.640 -0.011 0.000 0.228 422 D C 0.564 176.781 176.300 -0.140 0.000 1.120 422 D CA -0.528 53.349 54.000 -0.205 0.000 0.839 422 D CB -0.615 40.076 40.800 -0.181 0.000 0.932 422 D HN 0.191 nan 8.370 nan 0.000 0.509 423 Y N 2.010 122.198 120.300 -0.187 0.000 2.805 423 Y HA 0.147 4.690 4.550 -0.011 0.000 0.331 423 Y C -0.370 175.453 175.900 -0.129 0.000 1.241 423 Y CA 0.048 58.074 58.100 -0.123 0.000 1.546 423 Y CB 0.358 38.761 38.460 -0.096 0.000 1.248 423 Y HN 0.018 nan 8.280 nan 0.000 0.559 424 D N 8.903 128.752 120.400 -0.917 0.000 2.855 424 D HA 0.195 4.828 4.640 -0.011 0.000 0.241 424 D C -2.270 173.581 176.300 -0.748 0.000 1.277 424 D CA -1.859 51.681 54.000 -0.767 0.000 0.918 424 D CB 2.556 43.148 40.800 -0.347 0.000 1.462 424 D HN 0.327 nan 8.370 nan 0.000 0.559 425 P HA -0.133 nan 4.420 nan 0.000 0.215 425 P C 1.564 178.968 177.300 0.173 0.000 1.153 425 P CA 0.909 64.048 63.100 0.065 0.000 0.853 425 P CB 0.189 32.009 31.700 0.200 0.000 0.788 426 C N -0.176 119.126 119.300 0.003 0.000 2.436 426 C HA -0.056 4.398 4.460 -0.011 0.000 0.277 426 C C 3.137 178.075 174.990 -0.087 0.000 1.241 426 C CA 1.465 60.481 59.018 -0.003 0.000 1.721 426 C CB -1.855 25.880 27.740 -0.009 0.000 2.043 426 C HN 0.288 nan 8.230 nan 0.000 0.472 427 S N 0.784 116.406 115.700 -0.130 0.000 2.371 427 S HA -0.130 4.334 4.470 -0.011 0.000 0.224 427 S C 1.717 176.132 174.600 -0.308 0.000 1.029 427 S CA 1.486 59.526 58.200 -0.266 0.000 0.978 427 S CB -0.511 62.612 63.200 -0.127 0.000 0.833 427 S HN 0.689 nan 8.310 nan 0.000 0.466 428 N N 0.570 119.216 118.700 -0.090 0.000 2.062 428 N HA -0.091 4.642 4.740 -0.011 0.000 0.191 428 N C 1.466 177.026 175.510 0.083 0.000 1.042 428 N CA 1.676 54.769 53.050 0.073 0.000 0.845 428 N CB -0.420 38.214 38.487 0.245 0.000 1.024 428 N HN 0.393 nan 8.380 nan 0.000 0.424 429 Y N 0.107 120.533 120.300 0.210 0.000 2.293 429 Y HA 0.080 4.624 4.550 -0.010 0.000 0.291 429 Y C 2.409 178.288 175.900 -0.034 0.000 1.137 429 Y CA 1.187 59.432 58.100 0.242 0.000 1.202 429 Y CB -0.738 37.886 38.460 0.273 0.000 0.990 429 Y HN 0.183 nan 8.280 nan 0.000 0.537 430 G N 0.148 108.836 108.800 -0.186 0.000 2.433 430 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.216 430 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.216 430 G C 1.655 176.105 174.900 -0.751 0.000 1.186 430 G CA 1.093 45.858 45.100 -0.558 0.000 0.779 430 G HN 0.314 nan 8.290 nan 0.000 0.543 431 N N -0.104 118.016 118.700 -0.967 0.000 2.166 431 N HA -0.103 4.630 4.740 -0.011 0.000 0.186 431 N C 1.981 177.273 175.510 -0.363 0.000 1.019 431 N CA 0.969 53.633 53.050 -0.642 0.000 0.856 431 N CB -0.221 37.916 38.487 -0.583 0.000 0.993 431 N HN 0.524 nan 8.380 nan 0.000 0.426 432 W N 1.506 122.613 121.300 -0.321 0.000 2.381 432 W HA -0.143 4.510 4.660 -0.011 0.000 0.301 432 W C 2.752 178.947 176.519 -0.540 0.000 1.205 432 W CA 1.875 59.025 57.345 -0.325 0.000 1.285 432 W CB -0.747 28.613 29.460 -0.166 0.000 1.133 432 W HN 0.145 nan 8.180 nan 0.000 0.521 433 T N -3.013 111.328 114.554 -0.354 0.000 2.788 433 T HA -0.307 4.036 4.350 -0.011 0.000 0.268 433 T C 1.587 176.178 174.700 -0.182 0.000 1.044 433 T CA 1.407 63.199 62.100 -0.514 0.000 1.139 433 T CB -1.016 67.711 68.868 -0.234 0.000 0.867 433 T HN 0.047 nan 8.240 nan 0.000 0.454 434 Y N 2.362 122.551 120.300 -0.184 0.000 2.089 434 Y HA 0.123 4.666 4.550 -0.011 0.000 0.282 434 Y C 3.063 178.888 175.900 -0.125 0.000 1.139 434 Y CA 0.991 59.050 58.100 -0.068 0.000 1.123 434 Y CB -1.195 37.293 38.460 0.046 0.000 0.980 434 Y HN 0.353 nan 8.280 nan 0.000 0.493 435 G N -0.996 107.778 108.800 -0.044 0.000 2.450 435 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.220 435 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.220 435 G C 1.728 176.550 174.900 -0.129 0.000 1.130 435 G CA 0.931 45.950 45.100 -0.134 0.000 0.760 435 G HN 0.478 nan 8.290 nan 0.000 0.557 436 A N -0.328 122.362 122.820 -0.217 0.000 2.208 436 A HA 0.456 4.770 4.320 -0.011 0.000 0.209 436 A C 2.029 179.497 177.584 -0.192 0.000 1.161 436 A CA 1.292 53.174 52.037 -0.258 0.000 0.782 436 A CB -0.446 18.198 19.000 -0.593 0.000 0.816 436 A HN 1.608 nan 8.150 nan 0.000 0.477 437 G N -1.127 107.584 108.800 -0.147 0.000 2.147 437 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.244 437 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.244 437 G C 0.709 175.551 174.900 -0.097 0.000 1.005 437 G CA 0.861 45.909 45.100 -0.086 0.000 0.713 437 G HN 1.650 nan 8.290 nan 0.000 0.515 438 V N -2.467 117.338 119.914 -0.181 0.000 3.276 438 V HA 0.714 4.827 4.120 -0.011 0.000 0.319 438 V C 1.222 177.259 176.094 -0.095 0.000 1.427 438 V CA 0.676 62.903 62.300 -0.121 0.000 1.102 438 V CB 0.111 31.844 31.823 -0.150 0.000 1.020 438 V HN 1.024 nan 8.190 nan 0.000 0.456 439 G N 0.587 109.315 108.800 -0.120 0.000 2.557 439 G HA2 0.297 4.250 3.960 -0.011 0.000 0.292 439 G HA3 0.297 4.250 3.960 -0.011 0.000 0.292 439 G C -0.032 174.813 174.900 -0.091 0.000 1.237 439 G CA -0.536 44.529 45.100 -0.059 0.000 0.978 439 G HN 0.395 nan 8.290 nan 0.000 0.498 440 N N -0.404 118.275 118.700 -0.036 0.000 2.295 440 N HA 0.109 4.842 4.740 -0.011 0.000 0.221 440 N C -0.862 174.617 175.510 -0.051 0.000 1.129 440 N CA -0.054 52.979 53.050 -0.028 0.000 0.836 440 N CB 0.450 38.946 38.487 0.016 0.000 1.040 440 N HN 0.270 nan 8.380 nan 0.000 0.494 441 D N -0.021 120.276 120.400 -0.173 0.000 2.404 441 D HA 0.210 4.843 4.640 -0.011 0.000 0.267 441 D C -2.051 174.155 176.300 -0.157 0.000 1.194 441 D CA -2.309 51.612 54.000 -0.131 0.000 0.910 441 D CB 1.389 42.128 40.800 -0.102 0.000 1.090 441 D HN -0.045 nan 8.370 nan 0.000 0.511 442 P HA -0.048 nan 4.420 nan 0.000 0.221 442 P C 0.803 178.085 177.300 -0.030 0.000 1.145 442 P CA 0.781 63.850 63.100 -0.052 0.000 0.795 442 P CB 0.265 31.951 31.700 -0.022 0.000 0.775 443 R N -0.465 120.027 120.500 -0.012 0.000 2.339 443 R HA -0.008 4.325 4.340 -0.011 0.000 0.199 443 R C 1.142 177.461 176.300 0.031 0.000 1.018 443 R CA 0.668 56.780 56.100 0.020 0.000 1.036 443 R CB -0.279 30.049 30.300 0.046 0.000 0.899 443 R HN 0.211 nan 8.270 nan 0.000 0.473 444 E N 0.383 120.579 120.200 -0.007 0.000 2.498 444 E HA 0.032 4.376 4.350 -0.011 0.000 0.203 444 E C -0.612 175.995 176.600 0.012 0.000 1.013 444 E CA 0.144 56.559 56.400 0.025 0.000 0.927 444 E CB 0.434 30.139 29.700 0.009 0.000 1.012 444 E HN 0.189 nan 8.360 nan 0.000 0.482 445 D N 2.916 123.309 120.400 -0.012 0.000 2.348 445 D HA 0.060 4.693 4.640 -0.011 0.000 0.259 445 D C 0.457 176.782 176.300 0.041 0.000 1.296 445 D CA 0.378 54.386 54.000 0.013 0.000 0.931 445 D CB 0.196 41.002 40.800 0.010 0.000 1.067 445 D HN 0.107 nan 8.370 nan 0.000 0.503 446 R N 0.950 121.495 120.500 0.075 0.000 2.774 446 R HA 0.537 4.870 4.340 -0.011 0.000 0.272 446 R C -1.390 174.995 176.300 0.141 0.000 1.000 446 R CA -1.179 54.949 56.100 0.047 0.000 0.906 446 R CB 1.168 31.405 30.300 -0.104 0.000 1.227 446 R HN 0.221 nan 8.270 nan 0.000 0.468 447 Y N 1.710 121.998 120.300 -0.019 0.000 2.328 447 Y HA 0.479 5.023 4.550 -0.011 0.000 0.337 447 Y C -1.427 174.487 175.900 0.023 0.000 1.008 447 Y CA -1.160 56.994 58.100 0.089 0.000 1.129 447 Y CB 1.088 39.568 38.460 0.033 0.000 1.185 447 Y HN 0.523 nan 8.280 nan 0.000 0.476 448 F N 4.165 123.779 119.950 -0.560 0.000 2.391 448 F HA 0.253 4.772 4.527 -0.012 0.000 0.359 448 F C 0.579 176.127 175.800 -0.421 0.000 1.122 448 F CA -0.467 57.336 58.000 -0.328 0.000 1.120 448 F CB 1.344 40.217 39.000 -0.212 0.000 1.142 448 F HN 0.439 nan 8.300 nan 0.000 0.483 449 S N 4.053 119.807 115.700 0.090 0.000 2.455 449 S HA 0.179 4.643 4.470 -0.011 0.000 0.278 449 S C 1.449 176.170 174.600 0.202 0.000 1.216 449 S CA -0.588 57.771 58.200 0.266 0.000 1.055 449 S CB -0.040 63.321 63.200 0.268 0.000 0.939 449 S HN 0.496 nan 8.310 nan 0.000 0.494 450 I N 8.100 128.795 120.570 0.209 0.000 2.163 450 I HA -0.061 4.103 4.170 -0.011 0.000 0.243 450 I C -0.416 175.816 176.117 0.192 0.000 1.085 450 I CA 1.105 62.500 61.300 0.160 0.000 1.347 450 I CB -1.151 36.917 38.000 0.114 0.000 1.044 450 I HN 0.598 nan 8.210 nan 0.000 0.408 451 P HA -0.198 nan 4.420 nan 0.000 0.215 451 P C 1.554 178.960 177.300 0.176 0.000 1.157 451 P CA 1.757 65.094 63.100 0.396 0.000 0.863 451 P CB -0.060 31.894 31.700 0.424 0.000 0.787 452 K N -0.527 119.956 120.400 0.139 0.000 2.057 452 K HA -0.117 4.197 4.320 -0.011 0.000 0.206 452 K C 2.532 179.149 176.600 0.029 0.000 1.050 452 K CA 1.105 57.431 56.287 0.064 0.000 0.935 452 K CB -0.270 32.266 32.500 0.061 0.000 0.715 452 K HN 0.097 nan 8.250 nan 0.000 0.439 453 Q N 0.288 120.148 119.800 0.100 0.000 2.084 453 Q HA -0.118 4.216 4.340 -0.011 0.000 0.202 453 Q C 2.234 178.278 176.000 0.072 0.000 0.978 453 Q CA 1.612 57.526 55.803 0.184 0.000 0.844 453 Q CB -0.358 28.522 28.738 0.237 0.000 0.898 453 Q HN 0.324 nan 8.270 nan 0.000 0.426 454 A N 0.816 123.594 122.820 -0.071 0.000 1.902 454 A HA -0.251 4.062 4.320 -0.011 0.000 0.217 454 A C 2.140 179.587 177.584 -0.229 0.000 1.181 454 A CA 1.890 53.725 52.037 -0.336 0.000 0.623 454 A CB -0.478 18.003 19.000 -0.865 0.000 0.818 454 A HN 0.285 nan 8.150 nan 0.000 0.443 455 Q N 0.372 120.095 119.800 -0.129 0.000 2.079 455 Q HA -0.111 4.223 4.340 -0.011 0.000 0.200 455 Q C 1.630 177.549 176.000 -0.135 0.000 0.974 455 Q CA 2.081 57.842 55.803 -0.071 0.000 0.840 455 Q CB -0.322 28.403 28.738 -0.021 0.000 0.898 455 Q HN 0.671 nan 8.270 nan 0.000 0.430 456 N N -1.164 117.382 118.700 -0.255 0.000 2.300 456 N HA -0.077 4.656 4.740 -0.011 0.000 0.179 456 N C 0.651 175.751 175.510 -0.684 0.000 1.016 456 N CA 1.027 53.755 53.050 -0.535 0.000 0.876 456 N CB -0.017 37.968 38.487 -0.836 0.000 0.979 456 N HN 0.362 nan 8.380 nan 0.000 0.432 457 Y N -0.722 119.552 120.300 -0.044 0.000 2.445 457 Y HA 0.276 4.818 4.550 -0.014 0.000 0.247 457 Y C 0.120 175.994 175.900 -0.043 0.000 1.129 457 Y CA -0.416 57.645 58.100 -0.066 0.000 1.251 457 Y CB 0.703 39.102 38.460 -0.101 0.000 1.176 457 Y HN -0.141 nan 8.280 nan 0.000 0.522 458 D N -0.255 120.205 120.400 0.100 0.000 3.256 458 D HA 0.157 4.790 4.640 -0.011 0.000 0.332 458 D C -2.078 174.347 176.300 0.209 0.000 1.327 458 D CA -1.674 52.435 54.000 0.183 0.000 0.735 458 D CB 0.612 41.599 40.800 0.312 0.000 1.280 458 D HN -0.096 nan 8.370 nan 0.000 0.572 459 P HA -0.172 nan 4.420 nan 0.000 0.216 459 P C 0.737 178.114 177.300 0.128 0.000 1.153 459 P CA 1.199 64.355 63.100 0.092 0.000 0.858 459 P CB 0.467 32.185 31.700 0.030 0.000 0.789 460 E N -1.258 119.004 120.200 0.105 0.000 2.489 460 E HA 0.130 4.474 4.350 -0.011 0.000 0.193 460 E C 1.580 178.216 176.600 0.060 0.000 1.057 460 E CA 0.622 57.067 56.400 0.075 0.000 0.866 460 E CB -0.800 28.930 29.700 0.051 0.000 0.916 460 E HN 0.351 nan 8.360 nan 0.000 0.500 461 G N 2.176 111.038 108.800 0.104 0.000 2.168 461 G HA2 -0.395 3.558 3.960 -0.011 0.000 0.257 461 G HA3 -0.395 3.558 3.960 -0.011 0.000 0.257 461 G C 0.953 175.850 174.900 -0.005 0.000 0.997 461 G CA 0.930 45.999 45.100 -0.053 0.000 0.708 461 G HN 0.322 nan 8.290 nan 0.000 0.520 462 E N -0.810 119.435 120.200 0.076 0.000 2.085 462 E HA -0.111 4.232 4.350 -0.011 0.000 0.194 462 E C 1.872 178.554 176.600 0.136 0.000 0.994 462 E CA 1.959 58.409 56.400 0.083 0.000 0.801 462 E CB -0.306 29.446 29.700 0.086 0.000 0.743 462 E HN 0.747 nan 8.360 nan 0.000 0.453 463 Y N 0.266 120.618 120.300 0.087 0.000 2.133 463 Y HA -0.185 4.358 4.550 -0.011 0.000 0.287 463 Y C 2.163 178.197 175.900 0.224 0.000 1.134 463 Y CA 1.948 60.145 58.100 0.162 0.000 1.133 463 Y CB -0.612 37.942 38.460 0.157 0.000 0.987 463 Y HN 0.038 nan 8.280 nan 0.000 0.502 464 V N -0.638 119.297 119.914 0.035 0.000 2.490 464 V HA -0.151 3.963 4.120 -0.011 0.000 0.250 464 V C 2.285 178.298 176.094 -0.135 0.000 1.061 464 V CA 1.740 63.971 62.300 -0.114 0.000 1.064 464 V CB -1.870 29.862 31.823 -0.152 0.000 0.670 464 V HN 0.447 nan 8.190 nan 0.000 0.461 465 A N -0.006 122.749 122.820 -0.108 0.000 1.930 465 A HA -0.050 4.264 4.320 -0.011 0.000 0.217 465 A C 2.063 179.581 177.584 -0.110 0.000 1.175 465 A CA 1.659 53.633 52.037 -0.106 0.000 0.627 465 A CB -0.793 18.161 19.000 -0.077 0.000 0.815 465 A HN 0.681 nan 8.150 nan 0.000 0.443 466 F N -1.138 118.664 119.950 -0.246 0.000 2.146 466 F HA -0.143 4.365 4.527 -0.033 0.000 0.298 466 F C 1.866 177.364 175.800 -0.503 0.000 1.096 466 F CA 1.688 59.459 58.000 -0.381 0.000 1.275 466 F CB -0.241 38.485 39.000 -0.457 0.000 1.008 466 F HN 0.372 nan 8.300 nan 0.000 0.480 467 W N 0.279 121.457 121.300 -0.203 0.000 2.576 467 W HA 0.199 4.860 4.660 0.002 0.000 0.270 467 W C 0.201 176.585 176.519 -0.225 0.000 1.255 467 W CA 0.210 57.402 57.345 -0.254 0.000 1.314 467 W CB 0.090 29.406 29.460 -0.240 0.000 1.101 467 W HN -0.227 nan 8.180 nan 0.000 0.595 468 L N 2.715 123.928 121.223 -0.017 0.000 2.599 468 L HA 0.167 4.500 4.340 -0.011 0.000 0.241 468 L C 1.474 178.296 176.870 -0.080 0.000 1.207 468 L CA -0.441 54.388 54.840 -0.018 0.000 0.987 468 L CB 0.447 42.490 42.059 -0.026 0.000 1.318 468 L HN 0.026 nan 8.230 nan 0.000 0.458 469 Q N 1.280 121.008 119.800 -0.119 0.000 2.290 469 Q HA -0.269 4.065 4.340 -0.011 0.000 0.211 469 Q C 1.469 177.422 176.000 -0.079 0.000 0.991 469 Q CA 1.606 57.330 55.803 -0.132 0.000 0.893 469 Q CB -0.421 28.224 28.738 -0.156 0.000 0.913 469 Q HN 0.806 nan 8.270 nan 0.000 0.428 470 Q N 0.626 120.404 119.800 -0.037 0.000 2.515 470 Q HA -0.015 4.318 4.340 -0.011 0.000 0.212 470 Q C 1.471 177.457 176.000 -0.023 0.000 0.970 470 Q CA 0.692 56.489 55.803 -0.010 0.000 0.941 470 Q CB -0.118 28.644 28.738 0.039 0.000 0.998 470 Q HN 0.521 nan 8.270 nan 0.000 0.518 471 L N -0.585 120.598 121.223 -0.066 0.000 2.638 471 L HA 0.244 4.578 4.340 -0.011 0.000 0.232 471 L C 2.216 179.032 176.870 -0.091 0.000 1.099 471 L CA -0.209 54.570 54.840 -0.101 0.000 0.883 471 L CB 0.014 41.961 42.059 -0.187 0.000 1.136 471 L HN 0.039 nan 8.230 nan 0.000 0.492 472 R N 1.231 121.682 120.500 -0.082 0.000 2.117 472 R HA -0.186 4.147 4.340 -0.011 0.000 0.243 472 R C 2.401 178.671 176.300 -0.050 0.000 1.143 472 R CA 1.831 57.889 56.100 -0.069 0.000 0.968 472 R CB -0.286 29.969 30.300 -0.075 0.000 0.863 472 R HN 0.461 nan 8.270 nan 0.000 0.444 473 R N 0.813 121.287 120.500 -0.042 0.000 2.115 473 R HA -0.000 4.333 4.340 -0.011 0.000 0.226 473 R C 0.539 176.825 176.300 -0.023 0.000 1.100 473 R CA 0.537 56.620 56.100 -0.029 0.000 0.980 473 R CB -0.512 29.775 30.300 -0.022 0.000 0.875 473 R HN 0.078 nan 8.270 nan 0.000 0.445 474 L N 3.211 124.416 121.223 -0.030 0.000 2.467 474 L HA 0.245 4.579 4.340 -0.011 0.000 0.270 474 L C -1.800 175.058 176.870 -0.021 0.000 1.205 474 L CA -2.215 52.611 54.840 -0.023 0.000 0.828 474 L CB 0.038 42.077 42.059 -0.033 0.000 1.101 474 L HN 0.069 nan 8.230 nan 0.000 0.479 475 P HA 0.170 nan 4.420 nan 0.000 0.276 475 P C -0.958 176.345 177.300 0.006 0.000 1.261 475 P CA -0.734 62.368 63.100 0.004 0.000 0.800 475 P CB 0.660 32.370 31.700 0.017 0.000 1.066 476 K N 0.725 121.136 120.400 0.019 0.000 2.170 476 K HA -0.045 4.269 4.320 -0.011 0.000 0.241 476 K C 0.947 177.589 176.600 0.070 0.000 1.071 476 K CA 0.088 56.397 56.287 0.036 0.000 0.822 476 K CB -0.573 31.966 32.500 0.064 0.000 1.097 476 K HN 0.483 nan 8.250 nan 0.000 0.522 477 E N -0.878 119.401 120.200 0.130 0.000 4.625 477 E HA -0.221 4.122 4.350 -0.011 0.000 0.165 477 E C 1.198 177.914 176.600 0.194 0.000 1.173 477 E CA 1.879 58.391 56.400 0.188 0.000 2.452 477 E CB -1.274 28.505 29.700 0.131 0.000 1.745 477 E HN 0.548 nan 8.360 nan 0.000 0.486 478 K N 0.962 121.422 120.400 0.100 0.000 2.186 478 K HA 0.150 4.464 4.320 -0.011 0.000 0.202 478 K C 1.971 178.558 176.600 -0.022 0.000 1.052 478 K CA 0.756 57.087 56.287 0.073 0.000 0.965 478 K CB -0.122 32.404 32.500 0.043 0.000 0.746 478 K HN 0.211 nan 8.250 nan 0.000 0.457 479 R N 0.262 120.708 120.500 -0.090 0.000 2.117 479 R HA -0.132 4.201 4.340 -0.011 0.000 0.243 479 R C 1.750 177.784 176.300 -0.443 0.000 1.143 479 R CA 1.187 57.128 56.100 -0.265 0.000 0.968 479 R CB -0.391 29.728 30.300 -0.302 0.000 0.863 479 R HN 0.383 nan 8.270 nan 0.000 0.444 480 H N -2.459 116.491 119.070 -0.200 0.000 2.595 480 H HA 0.058 4.614 4.556 -0.000 0.000 0.265 480 H C -0.007 174.744 175.328 -0.962 0.000 0.953 480 H CA 0.351 56.092 56.048 -0.512 0.000 1.197 480 H CB 0.347 29.856 29.762 -0.421 0.000 1.438 480 H HN 0.172 nan 8.280 nan 0.000 0.531 481 W N 2.143 123.504 121.300 0.102 0.000 1.713 481 W HA 0.267 4.922 4.660 -0.008 0.000 0.303 481 W C -1.947 174.599 176.519 0.044 0.000 0.915 481 W CA -1.433 55.963 57.345 0.086 0.000 1.751 481 W CB 1.035 30.559 29.460 0.106 0.000 1.955 481 W HN -0.046 nan 8.180 nan 0.000 0.405 482 P HA 0.086 nan 4.420 nan 0.000 0.229 482 P C 0.936 178.309 177.300 0.121 0.000 1.160 482 P CA 1.494 64.636 63.100 0.070 0.000 0.777 482 P CB 0.999 32.690 31.700 -0.015 0.000 0.814 483 G N 0.983 109.879 108.800 0.160 0.000 2.746 483 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.685 483 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.685 483 G C 0.454 175.426 174.900 0.120 0.000 1.350 483 G CA -0.302 44.881 45.100 0.139 0.000 0.837 483 G HN 0.185 nan 8.290 nan 0.000 0.564 484 R N -0.201 120.348 120.500 0.082 0.000 2.235 484 R HA 0.163 4.497 4.340 -0.011 0.000 0.213 484 R C 2.388 178.701 176.300 0.022 0.000 1.059 484 R CA 1.305 57.431 56.100 0.042 0.000 0.997 484 R CB -0.078 30.237 30.300 0.025 0.000 0.884 484 R HN 0.465 nan 8.270 nan 0.000 0.462 485 L N -0.498 120.748 121.223 0.038 0.000 2.221 485 L HA 0.097 4.431 4.340 -0.011 0.000 0.202 485 L C 2.218 179.109 176.870 0.034 0.000 1.074 485 L CA 0.715 55.569 54.840 0.024 0.000 0.795 485 L CB -0.120 41.954 42.059 0.024 0.000 0.960 485 L HN 0.145 nan 8.230 nan 0.000 0.458 486 M N -1.916 117.721 119.600 0.062 0.000 2.492 486 M HA -0.125 4.348 4.480 -0.011 0.000 0.262 486 M C 1.489 177.873 176.300 0.140 0.000 1.090 486 M CA 1.482 56.827 55.300 0.074 0.000 1.110 486 M CB 0.100 32.737 32.600 0.063 0.000 1.407 486 M HN 0.237 nan 8.290 nan 0.000 0.470 487 Y N 0.258 120.541 120.300 -0.028 0.000 2.941 487 Y HA 0.468 5.015 4.550 -0.004 0.000 0.133 487 Y C 0.019 175.893 175.900 -0.044 0.000 0.874 487 Y CA -0.381 57.692 58.100 -0.045 0.000 1.843 487 Y CB 0.517 38.940 38.460 -0.063 0.000 1.233 487 Y HN 0.054 nan 8.280 nan 0.000 0.325 488 M N -0.929 118.503 119.600 -0.281 0.000 3.069 488 M HA 0.341 4.815 4.480 -0.011 0.000 0.274 488 M C -1.963 174.237 176.300 -0.167 0.000 1.146 488 M CA -0.946 54.163 55.300 -0.319 0.000 0.807 488 M CB 1.737 33.996 32.600 -0.567 0.000 1.621 488 M HN 0.046 nan 8.290 nan 0.000 0.521 489 D N 2.690 123.015 120.400 -0.125 0.000 2.368 489 D HA 0.326 4.960 4.640 -0.011 0.000 0.240 489 D C -0.210 176.042 176.300 -0.081 0.000 1.169 489 D CA 0.642 54.603 54.000 -0.065 0.000 0.906 489 D CB 1.467 42.246 40.800 -0.035 0.000 1.187 489 D HN 0.694 nan 8.370 nan 0.000 0.435 490 T N -2.115 112.405 114.554 -0.056 0.000 2.837 490 T HA 0.198 4.542 4.350 -0.011 0.000 0.285 490 T C 0.958 175.707 174.700 0.081 0.000 0.984 490 T CA -0.886 61.168 62.100 -0.077 0.000 1.049 490 T CB 1.655 70.425 68.868 -0.165 0.000 0.947 490 T HN 0.103 nan 8.240 nan 0.000 0.472 491 V N 2.706 122.725 119.914 0.175 0.000 2.719 491 V HA 0.152 4.265 4.120 -0.011 0.000 0.252 491 V C 0.589 176.813 176.094 0.217 0.000 1.065 491 V CA 1.601 64.014 62.300 0.188 0.000 1.086 491 V CB -0.422 31.528 31.823 0.212 0.000 0.700 491 V HN 0.892 nan 8.190 nan 0.000 0.467 492 V N -2.981 117.132 119.914 0.332 0.000 3.178 492 V HA 0.651 4.764 4.120 -0.011 0.000 0.302 492 V C -2.941 173.378 176.094 0.375 0.000 1.262 492 V CA -1.895 60.565 62.300 0.267 0.000 1.030 492 V CB 1.469 33.394 31.823 0.169 0.000 1.074 492 V HN 0.069 nan 8.190 nan 0.000 0.438 493 P HA 0.447 nan 4.420 nan 0.000 0.276 493 P C -0.741 176.701 177.300 0.237 0.000 1.244 493 P CA -0.433 62.830 63.100 0.271 0.000 0.801 493 P CB 1.260 33.049 31.700 0.148 0.000 1.006 494 L N 2.132 123.507 121.223 0.253 0.000 2.349 494 L HA 0.187 4.521 4.340 -0.011 0.000 0.275 494 L C 2.144 179.066 176.870 0.086 0.000 1.115 494 L CA -0.247 54.703 54.840 0.185 0.000 0.820 494 L CB 0.512 42.720 42.059 0.249 0.000 1.135 494 L HN 0.516 nan 8.230 nan 0.000 0.445 495 K N 1.668 122.085 120.400 0.029 0.000 2.152 495 K HA -0.102 4.212 4.320 -0.011 0.000 0.206 495 K C 0.089 176.337 176.600 -0.586 0.000 1.048 495 K CA 1.110 57.242 56.287 -0.258 0.000 0.933 495 K CB 0.161 32.502 32.500 -0.265 0.000 0.721 495 K HN 0.528 nan 8.250 nan 0.000 0.447 496 H N -0.014 118.993 119.070 -0.105 0.000 2.792 496 H HA 0.162 4.711 4.556 -0.012 0.000 0.298 496 H C 0.373 175.698 175.328 -0.004 0.000 1.042 496 H CA -0.211 55.752 56.048 -0.142 0.000 1.300 496 H CB 0.931 30.457 29.762 -0.393 0.000 1.431 496 H HN 0.349 nan 8.280 nan 0.000 0.496 497 G N 0.000 108.842 108.800 0.069 0.000 5.446 497 G HA2 0.000 3.954 3.960 -0.011 0.000 0.244 497 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 497 G CA 0.000 45.128 45.100 0.047 0.000 0.502 497 G HN 0.000 nan 8.290 nan 0.000 0.925