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 1fdv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT XXXXXXXXXX DATA SEQUENCE XEVLDRTDIH TFHRFYQYLA LSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 R N -0.450 120.056 120.500 0.010 0.000 2.144 2 R HA 0.257 4.597 4.340 -0.000 0.000 0.195 2 R C 0.045 176.382 176.300 0.062 0.000 1.077 2 R CA 1.294 57.409 56.100 0.026 0.000 1.120 2 R CB -0.731 29.566 30.300 -0.005 0.000 1.060 2 R HN 0.638 nan 8.270 nan 0.000 0.520 3 T N 2.860 117.455 114.554 0.068 0.000 2.848 3 T HA 0.174 4.524 4.350 -0.000 0.000 0.283 3 T C -0.016 174.836 174.700 0.254 0.000 0.919 3 T CA 0.027 62.240 62.100 0.189 0.000 1.071 3 T CB 0.499 69.582 68.868 0.358 0.000 0.912 3 T HN -0.197 nan 8.240 nan 0.000 0.570 4 V N 5.686 125.707 119.914 0.178 0.000 2.439 4 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 4 V C 0.449 176.622 176.094 0.131 0.000 1.040 4 V CA -0.380 62.029 62.300 0.182 0.000 1.002 4 V CB 0.501 32.411 31.823 0.145 0.000 1.000 4 V HN 0.570 nan 8.190 nan 0.000 0.477 5 V N 6.715 126.707 119.914 0.129 0.000 2.513 5 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 5 V C -0.230 175.869 176.094 0.009 0.000 1.035 5 V CA -0.657 61.650 62.300 0.011 0.000 0.889 5 V CB 1.922 33.702 31.823 -0.070 0.000 0.988 5 V HN 0.722 nan 8.190 nan 0.000 0.440 6 L N 6.087 127.241 121.223 -0.115 0.000 2.349 6 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 6 L C -1.185 175.580 176.870 -0.175 0.000 0.996 6 L CA -0.284 54.470 54.840 -0.144 0.000 0.825 6 L CB 1.123 42.975 42.059 -0.344 0.000 1.243 6 L HN 0.604 nan 8.230 nan 0.000 0.412 7 I N 3.727 124.223 120.570 -0.123 0.000 2.466 7 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 7 I C 0.278 176.330 176.117 -0.107 0.000 1.026 7 I CA -0.578 60.637 61.300 -0.143 0.000 1.078 7 I CB 2.265 40.160 38.000 -0.175 0.000 1.249 7 I HN 0.551 nan 8.210 nan 0.000 0.429 8 T N 1.401 115.895 114.554 -0.100 0.000 2.899 8 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 8 T C 0.785 175.448 174.700 -0.061 0.000 1.004 8 T CA -0.030 62.032 62.100 -0.063 0.000 1.043 8 T CB 1.470 70.312 68.868 -0.043 0.000 1.013 8 T HN 1.159 nan 8.240 nan 0.000 0.518 9 G N 0.477 109.255 108.800 -0.036 0.000 2.296 9 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.263 9 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.263 9 G C 0.363 175.233 174.900 -0.050 0.000 0.887 9 G CA -0.155 44.929 45.100 -0.027 0.000 1.318 9 G HN 1.084 nan 8.290 nan 0.000 0.403 10 C N 1.271 120.534 119.300 -0.060 0.000 3.255 10 C HA 0.350 4.810 4.460 -0.000 0.000 0.282 10 C C 2.428 177.367 174.990 -0.085 0.000 1.441 10 C CA 0.430 59.394 59.018 -0.090 0.000 1.785 10 C CB -0.410 27.252 27.740 -0.130 0.000 2.583 10 C HN 1.060 nan 8.230 nan 0.000 0.615 11 S N 1.174 116.845 115.700 -0.049 0.000 2.453 11 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 11 S C 0.795 175.377 174.600 -0.030 0.000 1.005 11 S CA 1.058 59.236 58.200 -0.038 0.000 0.949 11 S CB -0.111 63.085 63.200 -0.006 0.000 0.774 11 S HN 0.709 nan 8.310 nan 0.000 0.510 12 S N -1.160 114.532 115.700 -0.013 0.000 2.840 12 S HA 0.747 5.217 4.470 -0.000 0.000 0.307 12 S C 0.895 175.527 174.600 0.053 0.000 1.180 12 S CA -0.284 57.929 58.200 0.022 0.000 0.846 12 S CB 0.581 63.805 63.200 0.040 0.000 1.233 12 S HN 1.371 nan 8.310 nan 0.000 0.548 13 G N 1.236 110.107 108.800 0.118 0.000 2.660 13 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.338 13 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.338 13 G C 0.914 175.927 174.900 0.188 0.000 1.336 13 G CA 0.707 45.895 45.100 0.147 0.000 0.990 13 G HN 1.039 nan 8.290 nan 0.000 0.537 14 I N 1.682 122.294 120.570 0.070 0.000 2.179 14 I HA -0.102 4.067 4.170 -0.000 0.000 0.242 14 I C 3.203 179.267 176.117 -0.088 0.000 1.088 14 I CA 2.312 63.610 61.300 -0.002 0.000 1.357 14 I CB -2.209 35.772 38.000 -0.033 0.000 1.051 14 I HN 0.654 nan 8.210 nan 0.000 0.409 15 G N 1.533 110.276 108.800 -0.094 0.000 2.476 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 15 G C 1.868 176.681 174.900 -0.144 0.000 1.164 15 G CA 0.890 45.906 45.100 -0.141 0.000 0.768 15 G HN 0.358 nan 8.290 nan 0.000 0.560 16 L N -0.557 120.602 121.223 -0.108 0.000 1.943 16 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 16 L C 2.859 179.576 176.870 -0.256 0.000 1.074 16 L CA 1.866 56.590 54.840 -0.192 0.000 0.759 16 L CB -0.500 41.445 42.059 -0.190 0.000 0.888 16 L HN 0.295 nan 8.230 nan 0.000 0.433 17 H N -0.664 118.346 119.070 -0.100 0.000 2.390 17 H HA -0.220 4.335 4.556 -0.000 0.000 0.298 17 H C 2.121 177.370 175.328 -0.131 0.000 1.106 17 H CA 1.979 57.971 56.048 -0.094 0.000 1.297 17 H CB -0.129 29.598 29.762 -0.060 0.000 1.375 17 H HN 0.318 nan 8.280 nan 0.000 0.509 18 L N 1.027 122.193 121.223 -0.095 0.000 2.044 18 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 18 L C 2.636 179.378 176.870 -0.212 0.000 1.075 18 L CA 1.735 56.448 54.840 -0.212 0.000 0.747 18 L CB -1.096 40.714 42.059 -0.416 0.000 0.903 18 L HN 0.156 nan 8.230 nan 0.000 0.435 19 A N -0.415 122.275 122.820 -0.216 0.000 1.859 19 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 19 A C 2.431 179.901 177.584 -0.189 0.000 1.209 19 A CA 3.431 55.340 52.037 -0.213 0.000 0.639 19 A CB -1.649 17.212 19.000 -0.232 0.000 0.835 19 A HN 0.544 nan 8.150 nan 0.000 0.450 20 V N -0.613 119.187 119.914 -0.191 0.000 2.295 20 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 20 V C 2.428 178.471 176.094 -0.084 0.000 1.049 20 V CA 2.893 65.102 62.300 -0.152 0.000 1.024 20 V CB -0.977 30.745 31.823 -0.168 0.000 0.648 20 V HN 0.575 nan 8.190 nan 0.000 0.447 21 R N 0.694 121.154 120.500 -0.066 0.000 2.133 21 R HA -0.184 4.155 4.340 -0.000 0.000 0.245 21 R C 2.067 178.370 176.300 0.005 0.000 1.137 21 R CA 2.728 58.816 56.100 -0.018 0.000 0.947 21 R CB -1.503 28.787 30.300 -0.016 0.000 0.865 21 R HN 0.656 nan 8.270 nan 0.000 0.437 22 L N -0.425 120.771 121.223 -0.046 0.000 1.970 22 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 22 L C 2.566 179.526 176.870 0.149 0.000 1.071 22 L CA 1.711 56.542 54.840 -0.015 0.000 0.751 22 L CB -0.788 41.126 42.059 -0.241 0.000 0.889 22 L HN 0.405 nan 8.230 nan 0.000 0.432 23 A N 0.011 122.849 122.820 0.031 0.000 1.892 23 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 23 A C 2.304 179.920 177.584 0.053 0.000 1.188 23 A CA 2.369 54.429 52.037 0.037 0.000 0.631 23 A CB -0.822 18.150 19.000 -0.047 0.000 0.822 23 A HN 0.561 nan 8.150 nan 0.000 0.447 24 S N -0.389 115.332 115.700 0.034 0.000 2.603 24 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 24 S C 0.340 174.973 174.600 0.057 0.000 0.967 24 S CA 0.222 58.443 58.200 0.035 0.000 0.920 24 S CB -0.665 62.544 63.200 0.015 0.000 0.773 24 S HN 0.573 nan 8.310 nan 0.000 0.529 25 D N 3.301 123.766 120.400 0.108 0.000 2.548 25 D HA 0.039 4.679 4.640 -0.000 0.000 0.231 25 D C -1.197 175.130 176.300 0.045 0.000 1.142 25 D CA -1.078 52.989 54.000 0.111 0.000 0.866 25 D CB 0.822 41.753 40.800 0.218 0.000 1.190 25 D HN 0.046 nan 8.370 nan 0.000 0.469 26 P HA -0.076 nan 4.420 nan 0.000 0.230 26 P C 0.520 177.807 177.300 -0.021 0.000 1.158 26 P CA 0.651 63.754 63.100 0.004 0.000 0.769 26 P CB -0.026 31.678 31.700 0.007 0.000 0.807 27 S N -0.736 114.935 115.700 -0.048 0.000 2.605 27 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 27 S C 0.816 175.344 174.600 -0.120 0.000 0.958 27 S CA -0.392 57.755 58.200 -0.088 0.000 0.919 27 S CB -1.061 62.062 63.200 -0.129 0.000 0.780 27 S HN 0.197 nan 8.310 nan 0.000 0.507 28 Q N 0.955 120.701 119.800 -0.089 0.000 2.388 28 Q HA -0.202 4.138 4.340 -0.000 0.000 0.346 28 Q C 0.435 176.351 176.000 -0.140 0.000 1.319 28 Q CA 0.916 56.673 55.803 -0.077 0.000 1.023 28 Q CB -2.844 25.868 28.738 -0.043 0.000 1.247 28 Q HN 0.909 nan 8.270 nan 0.000 0.411 29 S N -2.192 113.330 115.700 -0.297 0.000 2.549 29 S HA 0.276 4.746 4.470 -0.000 0.000 0.225 29 S C 0.167 174.507 174.600 -0.432 0.000 1.039 29 S CA -0.396 57.561 58.200 -0.405 0.000 0.942 29 S CB 0.313 63.206 63.200 -0.511 0.000 0.881 29 S HN 0.273 nan 8.310 nan 0.000 0.503 30 F N 2.817 122.767 119.950 0.001 0.000 2.385 30 F HA 0.694 5.221 4.527 -0.000 0.000 0.336 30 F C 0.246 176.049 175.800 0.005 0.000 1.100 30 F CA -1.337 56.666 58.000 0.005 0.000 1.116 30 F CB 0.922 39.917 39.000 -0.009 0.000 1.166 30 F HN -0.100 nan 8.300 nan 0.000 0.511 31 K N 2.060 122.597 120.400 0.229 0.000 2.240 31 K HA 0.553 4.873 4.320 -0.000 0.000 0.271 31 K C -1.616 175.059 176.600 0.126 0.000 1.018 31 K CA -0.339 56.028 56.287 0.134 0.000 0.874 31 K CB 1.054 33.638 32.500 0.139 0.000 1.098 31 K HN 0.448 nan 8.250 nan 0.000 0.458 32 V N 6.650 126.572 119.914 0.014 0.000 2.311 32 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 32 V C -0.876 175.160 176.094 -0.096 0.000 1.022 32 V CA -0.678 61.610 62.300 -0.021 0.000 0.830 32 V CB 0.217 31.996 31.823 -0.073 0.000 1.012 32 V HN 0.655 nan 8.190 nan 0.000 0.452 33 Y N 3.784 124.051 120.300 -0.055 0.000 2.636 33 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 33 Y C 0.976 176.822 175.900 -0.090 0.000 1.169 33 Y CA -0.255 57.816 58.100 -0.047 0.000 1.498 33 Y CB 0.590 39.035 38.460 -0.025 0.000 1.362 33 Y HN 0.686 nan 8.280 nan 0.000 0.494 34 A N 2.700 125.489 122.820 -0.051 0.000 2.354 34 A HA 0.493 4.812 4.320 -0.000 0.000 0.281 34 A C 0.465 178.024 177.584 -0.042 0.000 1.174 34 A CA -0.244 51.733 52.037 -0.100 0.000 0.828 34 A CB -0.092 18.777 19.000 -0.218 0.000 1.099 34 A HN 0.592 nan 8.150 nan 0.000 0.516 35 T N 0.733 115.272 114.554 -0.026 0.000 2.912 35 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 35 T C -0.532 174.165 174.700 -0.006 0.000 1.030 35 T CA -0.601 61.505 62.100 0.010 0.000 1.020 35 T CB 0.837 69.723 68.868 0.029 0.000 1.056 35 T HN 0.338 nan 8.240 nan 0.000 0.480 36 L N 1.454 122.685 121.223 0.014 0.000 2.327 36 L HA 0.640 4.980 4.340 -0.000 0.000 0.258 36 L C 1.586 178.469 176.870 0.023 0.000 1.024 36 L CA -0.943 53.903 54.840 0.011 0.000 0.825 36 L CB 1.893 43.961 42.059 0.015 0.000 1.386 36 L HN 0.739 nan 8.230 nan 0.000 0.417 37 R N -0.209 120.304 120.500 0.021 0.000 2.052 37 R HA 0.030 4.370 4.340 -0.000 0.000 0.224 37 R C -0.345 175.973 176.300 0.030 0.000 1.149 37 R CA 0.829 56.944 56.100 0.026 0.000 0.962 37 R CB 0.224 30.538 30.300 0.024 0.000 0.856 37 R HN 0.699 nan 8.270 nan 0.000 0.433 38 D N 0.498 120.916 120.400 0.029 0.000 2.392 38 D HA 0.099 4.739 4.640 -0.000 0.000 0.228 38 D C 0.931 177.255 176.300 0.039 0.000 1.074 38 D CA -0.151 53.868 54.000 0.032 0.000 0.838 38 D CB 1.462 42.279 40.800 0.029 0.000 1.067 38 D HN 0.114 nan 8.370 nan 0.000 0.511 39 L N 3.465 124.716 121.223 0.047 0.000 2.349 39 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 39 L C 2.090 178.996 176.870 0.060 0.000 1.130 39 L CA 0.909 55.787 54.840 0.063 0.000 0.791 39 L CB -0.172 41.929 42.059 0.070 0.000 0.918 39 L HN 0.381 nan 8.230 nan 0.000 0.444 40 K N -0.826 119.601 120.400 0.044 0.000 2.555 40 K HA -0.036 4.284 4.320 -0.000 0.000 0.193 40 K C 1.339 177.963 176.600 0.040 0.000 1.032 40 K CA 1.210 57.520 56.287 0.038 0.000 1.004 40 K CB -0.394 32.123 32.500 0.028 0.000 0.804 40 K HN 0.304 nan 8.250 nan 0.000 0.496 41 T N -1.028 113.552 114.554 0.044 0.000 3.174 41 T HA 0.040 4.390 4.350 -0.000 0.000 0.269 41 T C 1.037 175.766 174.700 0.048 0.000 1.017 41 T CA -0.581 61.543 62.100 0.040 0.000 0.899 41 T CB 0.094 68.980 68.868 0.030 0.000 1.077 41 T HN 0.375 nan 8.240 nan 0.000 0.552 42 Q N -0.001 119.846 119.800 0.079 0.000 2.212 42 Q HA 0.414 4.754 4.340 -0.000 0.000 0.213 42 Q C 1.765 177.861 176.000 0.159 0.000 0.874 42 Q CA -0.120 55.750 55.803 0.112 0.000 0.965 42 Q CB -0.105 28.744 28.738 0.185 0.000 1.074 42 Q HN 0.404 nan 8.270 nan 0.000 0.473 43 G N 2.075 110.942 108.800 0.113 0.000 2.433 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 43 G C 1.536 176.497 174.900 0.101 0.000 1.186 43 G CA 0.398 45.569 45.100 0.118 0.000 0.779 43 G HN 0.299 nan 8.290 nan 0.000 0.543 44 R N -0.186 120.340 120.500 0.044 0.000 2.103 44 R HA -0.023 4.317 4.340 -0.000 0.000 0.242 44 R C 2.534 178.809 176.300 -0.041 0.000 1.142 44 R CA 0.977 57.079 56.100 0.003 0.000 0.960 44 R CB -0.768 29.524 30.300 -0.014 0.000 0.858 44 R HN 0.344 nan 8.270 nan 0.000 0.439 45 L N -0.133 121.045 121.223 -0.076 0.000 1.933 45 L HA -0.247 4.093 4.340 -0.000 0.000 0.220 45 L C 2.212 178.969 176.870 -0.189 0.000 1.078 45 L CA 1.940 56.653 54.840 -0.212 0.000 0.773 45 L CB -0.451 41.419 42.059 -0.314 0.000 0.890 45 L HN 0.278 nan 8.230 nan 0.000 0.434 46 W N 0.317 121.589 121.300 -0.047 0.000 2.321 46 W HA -0.292 4.368 4.660 -0.000 0.000 0.306 46 W C 2.624 179.120 176.519 -0.038 0.000 1.217 46 W CA 1.576 58.897 57.345 -0.040 0.000 1.257 46 W CB -0.220 29.221 29.460 -0.032 0.000 1.145 46 W HN 0.362 nan 8.180 nan 0.000 0.509 47 E N 0.410 120.712 120.200 0.171 0.000 2.038 47 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 47 E C 2.282 178.903 176.600 0.035 0.000 1.000 47 E CA 1.643 58.096 56.400 0.088 0.000 0.803 47 E CB -0.378 29.354 29.700 0.055 0.000 0.750 47 E HN 0.169 nan 8.360 nan 0.000 0.448 48 A N 1.431 124.238 122.820 -0.022 0.000 1.859 48 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 48 A C 2.483 180.034 177.584 -0.055 0.000 1.198 48 A CA 2.568 54.562 52.037 -0.071 0.000 0.629 48 A CB -1.196 17.705 19.000 -0.164 0.000 0.830 48 A HN 0.466 nan 8.150 nan 0.000 0.446 49 A N -1.080 121.695 122.820 -0.075 0.000 1.933 49 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 49 A C 2.302 179.910 177.584 0.040 0.000 1.175 49 A CA 1.653 53.656 52.037 -0.056 0.000 0.628 49 A CB -0.470 18.435 19.000 -0.158 0.000 0.814 49 A HN 0.537 nan 8.150 nan 0.000 0.444 50 R N -0.888 119.672 120.500 0.100 0.000 2.062 50 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 50 R C 2.479 178.811 176.300 0.054 0.000 1.136 50 R CA 1.186 57.349 56.100 0.106 0.000 0.948 50 R CB -0.424 29.952 30.300 0.126 0.000 0.845 50 R HN 0.495 nan 8.270 nan 0.000 0.430 51 A N 0.452 123.295 122.820 0.038 0.000 2.070 51 A HA -0.118 4.201 4.320 -0.000 0.000 0.220 51 A C 1.714 179.306 177.584 0.014 0.000 1.159 51 A CA 1.153 53.203 52.037 0.022 0.000 0.656 51 A CB -0.132 18.877 19.000 0.014 0.000 0.800 51 A HN 0.172 nan 8.150 nan 0.000 0.453 52 L N -1.285 119.943 121.223 0.008 0.000 2.628 52 L HA 0.427 4.767 4.340 -0.000 0.000 0.229 52 L C 1.041 177.918 176.870 0.012 0.000 1.137 52 L CA 0.974 55.817 54.840 0.004 0.000 0.909 52 L CB -0.270 41.781 42.059 -0.014 0.000 1.137 52 L HN 0.580 nan 8.230 nan 0.000 0.470 53 A N -1.336 121.497 122.820 0.021 0.000 2.381 53 A HA -0.196 4.124 4.320 -0.000 0.000 0.283 53 A C 0.176 177.774 177.584 0.023 0.000 1.419 53 A CA 0.323 52.374 52.037 0.023 0.000 0.727 53 A CB -2.470 16.541 19.000 0.017 0.000 1.152 53 A HN 0.279 nan 8.150 nan 0.000 0.366 54 C N 2.759 122.079 119.300 0.033 0.000 2.329 54 C HA 0.661 5.121 4.460 -0.000 0.000 0.329 54 C C -1.629 173.384 174.990 0.039 0.000 1.275 54 C CA -1.150 57.885 59.018 0.029 0.000 1.726 54 C CB 0.952 28.701 27.740 0.016 0.000 2.291 54 C HN 0.754 nan 8.230 nan 0.000 0.514 55 P HA 0.041 nan 4.420 nan 0.000 0.261 55 P C -2.373 174.950 177.300 0.039 0.000 1.165 55 P CA -0.451 62.665 63.100 0.027 0.000 0.759 55 P CB -0.330 31.380 31.700 0.017 0.000 0.772 56 P HA -0.035 nan 4.420 nan 0.000 0.260 56 P C 1.076 178.400 177.300 0.040 0.000 1.185 56 P CA 1.235 64.361 63.100 0.044 0.000 0.763 56 P CB 0.056 31.772 31.700 0.026 0.000 0.776 57 G N 3.380 112.213 108.800 0.055 0.000 2.258 57 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.233 57 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.233 57 G C 1.375 176.283 174.900 0.013 0.000 1.006 57 G CA 0.529 45.648 45.100 0.031 0.000 0.620 57 G HN 0.572 nan 8.290 nan 0.000 0.511 58 S N -0.530 115.183 115.700 0.021 0.000 2.383 58 S HA 0.239 4.709 4.470 -0.000 0.000 0.229 58 S C 1.033 175.613 174.600 -0.033 0.000 1.030 58 S CA 1.643 59.848 58.200 0.008 0.000 1.002 58 S CB 0.095 63.307 63.200 0.020 0.000 0.829 58 S HN 1.412 nan 8.310 nan 0.000 0.467 59 L N 0.825 122.022 121.223 -0.043 0.000 2.346 59 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 59 L C -0.749 176.085 176.870 -0.060 0.000 1.007 59 L CA -0.349 54.405 54.840 -0.144 0.000 0.818 59 L CB 2.034 43.901 42.059 -0.320 0.000 1.284 59 L HN 0.223 nan 8.230 nan 0.000 0.424 60 E N 0.974 121.079 120.200 -0.158 0.000 2.433 60 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 60 E C -1.550 175.010 176.600 -0.067 0.000 0.976 60 E CA -0.810 55.570 56.400 -0.033 0.000 0.793 60 E CB 2.329 31.887 29.700 -0.237 0.000 1.311 60 E HN 0.629 nan 8.360 nan 0.000 0.460 61 T N -0.617 113.994 114.554 0.096 0.000 2.886 61 T HA 0.725 5.074 4.350 -0.000 0.000 0.292 61 T C -0.587 174.184 174.700 0.118 0.000 1.012 61 T CA -0.782 61.368 62.100 0.083 0.000 0.982 61 T CB 0.751 69.732 68.868 0.189 0.000 1.018 61 T HN 0.256 nan 8.240 nan 0.000 0.451 62 L N 1.627 122.918 121.223 0.113 0.000 2.333 62 L HA 0.586 4.926 4.340 -0.000 0.000 0.263 62 L C -0.170 176.753 176.870 0.088 0.000 1.014 62 L CA -1.179 53.734 54.840 0.122 0.000 0.820 62 L CB 2.479 44.635 42.059 0.163 0.000 1.352 62 L HN 0.761 nan 8.230 nan 0.000 0.421 63 Q N 2.455 122.301 119.800 0.078 0.000 2.390 63 Q HA 0.550 4.890 4.340 -0.000 0.000 0.249 63 Q C -1.737 174.298 176.000 0.057 0.000 0.996 63 Q CA -0.293 55.546 55.803 0.060 0.000 0.899 63 Q CB 1.287 30.056 28.738 0.053 0.000 1.216 63 Q HN 0.559 nan 8.270 nan 0.000 0.465 64 L N 3.410 124.664 121.223 0.051 0.000 2.342 64 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 64 L C -1.281 175.612 176.870 0.038 0.000 1.008 64 L CA -0.587 54.282 54.840 0.049 0.000 0.818 64 L CB 2.043 44.131 42.059 0.048 0.000 1.296 64 L HN 0.730 nan 8.230 nan 0.000 0.427 65 D N 1.538 121.960 120.400 0.037 0.000 2.375 65 D HA 0.162 4.802 4.640 -0.000 0.000 0.259 65 D C 0.845 177.164 176.300 0.032 0.000 1.235 65 D CA -0.451 53.567 54.000 0.031 0.000 0.924 65 D CB 1.330 42.148 40.800 0.029 0.000 1.143 65 D HN 0.270 nan 8.370 nan 0.000 0.529 66 V N 2.174 122.106 119.914 0.030 0.000 2.909 66 V HA -0.190 3.929 4.120 -0.000 0.000 0.265 66 V C 1.677 177.788 176.094 0.029 0.000 1.128 66 V CA 1.318 63.637 62.300 0.032 0.000 1.149 66 V CB -0.626 31.213 31.823 0.027 0.000 0.725 66 V HN 0.450 nan 8.190 nan 0.000 0.511 67 R N 0.420 120.936 120.500 0.026 0.000 2.313 67 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 67 R C 0.235 176.548 176.300 0.021 0.000 0.958 67 R CA 0.716 56.830 56.100 0.023 0.000 1.047 67 R CB 0.004 30.317 30.300 0.022 0.000 0.955 67 R HN 0.620 nan 8.270 nan 0.000 0.481 68 D N -0.383 120.032 120.400 0.024 0.000 2.440 68 D HA 0.086 4.726 4.640 -0.000 0.000 0.252 68 D C 0.691 177.004 176.300 0.022 0.000 1.180 68 D CA -0.287 53.726 54.000 0.021 0.000 0.894 68 D CB 1.231 42.044 40.800 0.020 0.000 1.111 68 D HN -0.078 nan 8.370 nan 0.000 0.544 69 S N 3.803 119.512 115.700 0.016 0.000 2.393 69 S HA -0.344 4.126 4.470 -0.000 0.000 0.235 69 S C 1.671 176.276 174.600 0.009 0.000 1.061 69 S CA 1.202 59.409 58.200 0.011 0.000 1.129 69 S CB -0.281 62.921 63.200 0.004 0.000 1.011 69 S HN 0.550 nan 8.310 nan 0.000 0.436 70 K N 1.019 121.423 120.400 0.008 0.000 2.057 70 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 70 K C 2.596 179.205 176.600 0.015 0.000 1.049 70 K CA 1.281 57.572 56.287 0.007 0.000 0.931 70 K CB -0.410 32.094 32.500 0.005 0.000 0.714 70 K HN 0.336 nan 8.250 nan 0.000 0.440 71 S N 0.466 116.180 115.700 0.023 0.000 2.423 71 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 71 S C 1.910 176.536 174.600 0.044 0.000 1.014 71 S CA 0.696 58.915 58.200 0.032 0.000 0.965 71 S CB -0.093 63.127 63.200 0.034 0.000 0.785 71 S HN 0.073 nan 8.310 nan 0.000 0.495 72 V N 1.886 121.826 119.914 0.044 0.000 2.307 72 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 72 V C 2.746 178.869 176.094 0.048 0.000 1.045 72 V CA 1.671 64.013 62.300 0.070 0.000 1.024 72 V CB -1.385 30.479 31.823 0.068 0.000 0.651 72 V HN 0.564 nan 8.190 nan 0.000 0.449 73 A N 0.415 123.236 122.820 0.001 0.000 1.849 73 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 73 A C 2.479 180.050 177.584 -0.021 0.000 1.202 73 A CA 2.844 54.858 52.037 -0.039 0.000 0.629 73 A CB -1.213 17.765 19.000 -0.038 0.000 0.834 73 A HN 0.611 nan 8.150 nan 0.000 0.447 74 A N -0.358 122.466 122.820 0.006 0.000 1.873 74 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 74 A C 2.592 180.202 177.584 0.044 0.000 1.193 74 A CA 2.987 55.037 52.037 0.021 0.000 0.629 74 A CB -1.364 17.655 19.000 0.031 0.000 0.826 74 A HN 1.356 nan 8.150 nan 0.000 0.447 75 A N -0.562 122.301 122.820 0.071 0.000 1.869 75 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 75 A C 2.254 179.905 177.584 0.112 0.000 1.203 75 A CA 2.245 54.347 52.037 0.109 0.000 0.638 75 A CB -0.698 18.382 19.000 0.134 0.000 0.831 75 A HN 0.579 nan 8.150 nan 0.000 0.450 76 R N -0.356 120.215 120.500 0.119 0.000 2.115 76 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 76 R C 2.164 178.448 176.300 -0.027 0.000 1.133 76 R CA 2.207 58.327 56.100 0.034 0.000 0.935 76 R CB -0.437 29.657 30.300 -0.344 0.000 0.853 76 R HN 0.738 nan 8.270 nan 0.000 0.433 77 E N -0.400 119.780 120.200 -0.034 0.000 2.187 77 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 77 E C 1.877 178.488 176.600 0.018 0.000 1.004 77 E CA 1.076 57.465 56.400 -0.018 0.000 0.813 77 E CB -0.081 29.613 29.700 -0.009 0.000 0.736 77 E HN 0.293 nan 8.360 nan 0.000 0.468 78 R N 0.715 121.246 120.500 0.052 0.000 2.323 78 R HA 0.007 4.347 4.340 -0.000 0.000 0.198 78 R C -0.058 176.317 176.300 0.125 0.000 0.988 78 R CA 0.142 56.306 56.100 0.107 0.000 1.041 78 R CB 0.237 30.633 30.300 0.159 0.000 0.926 78 R HN -0.003 nan 8.270 nan 0.000 0.476 79 V N 2.263 122.150 119.914 -0.044 0.000 2.276 79 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 79 V C 1.909 178.008 176.094 0.009 0.000 1.160 79 V CA 0.248 62.398 62.300 -0.250 0.000 1.042 79 V CB 0.252 31.807 31.823 -0.446 0.000 1.224 79 V HN 0.334 nan 8.190 nan 0.000 0.496 80 T N 1.671 116.329 114.554 0.173 0.000 2.685 80 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 80 T C 1.495 176.255 174.700 0.100 0.000 1.034 80 T CA 2.116 64.296 62.100 0.133 0.000 1.149 80 T CB -0.124 68.834 68.868 0.149 0.000 0.860 80 T HN 0.567 nan 8.240 nan 0.000 0.449 81 E N 1.442 121.719 120.200 0.128 0.000 2.086 81 E HA 0.108 4.458 4.350 -0.000 0.000 0.200 81 E C 2.051 178.684 176.600 0.055 0.000 1.012 81 E CA 1.798 58.254 56.400 0.094 0.000 0.812 81 E CB -0.975 28.796 29.700 0.118 0.000 0.743 81 E HN 0.832 nan 8.360 nan 0.000 0.453 82 G N -0.139 108.680 108.800 0.033 0.000 2.218 82 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 82 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 82 G C 0.350 175.263 174.900 0.022 0.000 0.994 82 G CA 0.164 45.276 45.100 0.020 0.000 0.637 82 G HN 0.366 nan 8.290 nan 0.000 0.505 83 R N -1.177 119.344 120.500 0.035 0.000 3.018 83 R HA 0.888 5.228 4.340 -0.000 0.000 0.243 83 R C -1.464 174.871 176.300 0.058 0.000 1.315 83 R CA -0.786 55.344 56.100 0.049 0.000 1.039 83 R CB 1.936 32.267 30.300 0.052 0.000 1.315 83 R HN 0.439 nan 8.270 nan 0.000 0.492 84 V N 1.647 121.606 119.914 0.075 0.000 2.663 84 V HA 0.105 4.225 4.120 -0.000 0.000 0.286 84 V C -0.623 175.501 176.094 0.052 0.000 1.085 84 V CA -0.607 61.725 62.300 0.054 0.000 0.916 84 V CB 1.693 33.558 31.823 0.070 0.000 1.039 84 V HN 0.873 nan 8.190 nan 0.000 0.453 85 D N 2.699 123.131 120.400 0.054 0.000 2.183 85 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 85 D C 0.488 176.818 176.300 0.049 0.000 0.962 85 D CA 1.277 55.319 54.000 0.070 0.000 0.849 85 D CB 0.860 41.721 40.800 0.102 0.000 0.978 85 D HN 0.360 nan 8.370 nan 0.000 0.488 86 V N 1.865 121.786 119.914 0.012 0.000 2.524 86 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 86 V C -0.782 175.250 176.094 -0.103 0.000 1.035 86 V CA -1.001 61.279 62.300 -0.032 0.000 0.867 86 V CB 2.364 34.155 31.823 -0.054 0.000 1.004 86 V HN -0.035 nan 8.190 nan 0.000 0.426 87 L N 6.513 127.656 121.223 -0.133 0.000 2.287 87 L HA 0.731 5.071 4.340 -0.000 0.000 0.287 87 L C -0.582 176.196 176.870 -0.154 0.000 1.022 87 L CA 0.093 54.789 54.840 -0.239 0.000 0.814 87 L CB 1.636 43.515 42.059 -0.300 0.000 1.217 87 L HN 0.424 nan 8.230 nan 0.000 0.420 88 V N 5.522 125.338 119.914 -0.164 0.000 2.294 88 V HA 0.196 4.315 4.120 -0.000 0.000 0.272 88 V C -0.162 175.877 176.094 -0.091 0.000 1.027 88 V CA -0.474 61.763 62.300 -0.104 0.000 0.823 88 V CB 0.781 32.517 31.823 -0.146 0.000 1.030 88 V HN 0.908 nan 8.190 nan 0.000 0.457 89 C N 4.829 124.104 119.300 -0.041 0.000 2.492 89 C HA 0.155 4.615 4.460 -0.000 0.000 0.362 89 C C 1.634 176.629 174.990 0.009 0.000 1.207 89 C CA -0.046 58.957 59.018 -0.025 0.000 1.626 89 C CB -1.383 26.349 27.740 -0.013 0.000 2.239 89 C HN 0.972 nan 8.230 nan 0.000 0.547 90 N N 1.463 120.153 118.700 -0.016 0.000 2.297 90 N HA 0.136 4.876 4.740 -0.000 0.000 0.208 90 N C 0.637 176.155 175.510 0.012 0.000 1.176 90 N CA 0.072 53.123 53.050 0.001 0.000 0.882 90 N CB 0.186 38.629 38.487 -0.075 0.000 1.134 90 N HN 0.669 nan 8.380 nan 0.000 0.489 91 A N 0.352 123.176 122.820 0.006 0.000 2.515 91 A HA 0.562 4.882 4.320 -0.000 0.000 0.263 91 A C 0.570 178.178 177.584 0.040 0.000 1.096 91 A CA 0.514 52.563 52.037 0.021 0.000 0.769 91 A CB -0.610 18.399 19.000 0.015 0.000 1.040 91 A HN 0.351 nan 8.150 nan 0.000 0.505 92 G N 0.865 109.703 108.800 0.063 0.000 2.672 92 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 92 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 92 G C -1.279 173.693 174.900 0.120 0.000 1.375 92 G CA -0.705 44.452 45.100 0.094 0.000 0.890 92 G HN 0.691 nan 8.290 nan 0.000 0.476 93 L N 0.267 121.590 121.223 0.166 0.000 2.431 93 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 93 L C 0.664 177.690 176.870 0.260 0.000 0.978 93 L CA -0.958 53.975 54.840 0.156 0.000 0.822 93 L CB 2.408 44.538 42.059 0.117 0.000 1.310 93 L HN 0.764 nan 8.230 nan 0.000 0.409 94 G N 1.623 110.488 108.800 0.108 0.000 2.502 94 G HA2 0.661 4.621 3.960 -0.000 0.000 0.305 94 G HA3 0.661 4.621 3.960 -0.000 0.000 0.305 94 G C -1.552 173.365 174.900 0.028 0.000 1.190 94 G CA -0.325 44.721 45.100 -0.090 0.000 0.933 94 G HN 0.352 nan 8.290 nan 0.000 0.503 95 L N 0.207 121.441 121.223 0.017 0.000 2.562 95 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 95 L C -1.642 175.256 176.870 0.047 0.000 0.949 95 L CA -0.821 54.054 54.840 0.059 0.000 0.879 95 L CB 1.968 44.085 42.059 0.097 0.000 1.278 95 L HN 0.574 nan 8.230 nan 0.000 0.404 96 L N 5.133 126.388 121.223 0.053 0.000 2.410 96 L HA 1.094 5.434 4.340 -0.000 0.000 0.270 96 L C -0.317 176.612 176.870 0.099 0.000 0.983 96 L CA 0.760 55.663 54.840 0.105 0.000 0.822 96 L CB 1.711 43.849 42.059 0.131 0.000 1.285 96 L HN 0.931 nan 8.230 nan 0.000 0.409 97 G N 3.517 112.371 108.800 0.089 0.000 2.369 97 G HA2 0.187 4.147 3.960 -0.000 0.000 0.307 97 G HA3 0.187 4.147 3.960 -0.000 0.000 0.307 97 G C -3.349 171.463 174.900 -0.148 0.000 1.327 97 G CA -0.772 44.183 45.100 -0.242 0.000 0.963 97 G HN 0.493 nan 8.290 nan 0.000 0.590 98 P HA 0.221 nan 4.420 nan 0.000 0.260 98 P C 1.375 178.640 177.300 -0.058 0.000 1.207 98 P CA -0.302 62.737 63.100 -0.103 0.000 0.780 98 P CB 0.797 32.361 31.700 -0.226 0.000 0.789 99 L N 4.753 125.972 121.223 -0.006 0.000 2.034 99 L HA -0.257 4.083 4.340 -0.000 0.000 0.217 99 L C 2.002 178.862 176.870 -0.015 0.000 1.077 99 L CA 1.957 56.788 54.840 -0.015 0.000 0.769 99 L CB -0.650 41.395 42.059 -0.022 0.000 0.890 99 L HN 0.416 nan 8.230 nan 0.000 0.435 100 E N -0.774 119.421 120.200 -0.008 0.000 2.516 100 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 100 E C 1.459 178.057 176.600 -0.004 0.000 1.069 100 E CA 0.816 57.214 56.400 -0.003 0.000 0.876 100 E CB -0.055 29.650 29.700 0.008 0.000 0.843 100 E HN 0.609 nan 8.360 nan 0.000 0.530 101 A N 0.931 123.738 122.820 -0.021 0.000 2.288 101 A HA 0.267 4.587 4.320 -0.000 0.000 0.216 101 A C 0.989 178.558 177.584 -0.024 0.000 1.199 101 A CA -0.383 51.639 52.037 -0.026 0.000 0.891 101 A CB 0.087 19.050 19.000 -0.061 0.000 0.923 101 A HN 0.144 nan 8.150 nan 0.000 0.500 102 L N 0.985 122.195 121.223 -0.023 0.000 2.331 102 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 102 L C 0.951 177.821 176.870 0.001 0.000 1.106 102 L CA -0.374 54.460 54.840 -0.010 0.000 0.824 102 L CB 0.828 42.885 42.059 -0.004 0.000 1.142 102 L HN 0.234 nan 8.230 nan 0.000 0.443 103 G N 1.143 109.947 108.800 0.007 0.000 2.432 103 G HA2 0.097 4.057 3.960 -0.000 0.000 0.257 103 G HA3 0.097 4.057 3.960 -0.000 0.000 0.257 103 G C 0.601 175.507 174.900 0.011 0.000 1.238 103 G CA -0.374 44.732 45.100 0.009 0.000 0.838 103 G HN 0.889 nan 8.290 nan 0.000 0.547 104 E N 0.803 121.008 120.200 0.009 0.000 2.164 104 E HA -0.248 4.101 4.350 -0.000 0.000 0.206 104 E C 1.490 178.096 176.600 0.011 0.000 1.032 104 E CA 1.980 58.385 56.400 0.008 0.000 0.832 104 E CB 0.182 29.886 29.700 0.007 0.000 0.742 104 E HN 0.576 nan 8.360 nan 0.000 0.460 105 D N -0.556 119.852 120.400 0.013 0.000 2.097 105 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 105 D C 1.829 178.141 176.300 0.020 0.000 0.984 105 D CA 1.296 55.305 54.000 0.015 0.000 0.826 105 D CB -0.485 40.324 40.800 0.015 0.000 0.973 105 D HN 0.257 nan 8.370 nan 0.000 0.460 106 A N 0.908 123.741 122.820 0.021 0.000 1.892 106 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 106 A C 2.557 180.159 177.584 0.031 0.000 1.188 106 A CA 1.884 53.937 52.037 0.027 0.000 0.631 106 A CB -0.944 18.072 19.000 0.027 0.000 0.822 106 A HN 0.147 nan 8.150 nan 0.000 0.447 107 V N -0.150 119.779 119.914 0.025 0.000 2.233 107 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 107 V C 3.028 179.136 176.094 0.023 0.000 1.050 107 V CA 2.199 64.513 62.300 0.025 0.000 1.010 107 V CB -1.473 30.359 31.823 0.015 0.000 0.637 107 V HN 0.628 nan 8.190 nan 0.000 0.444 108 A N -1.045 121.786 122.820 0.018 0.000 2.019 108 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 108 A C 2.494 180.091 177.584 0.021 0.000 1.164 108 A CA 2.038 54.085 52.037 0.017 0.000 0.644 108 A CB -0.619 18.389 19.000 0.013 0.000 0.805 108 A HN 0.459 nan 8.150 nan 0.000 0.449 109 S N -0.671 115.045 115.700 0.026 0.000 2.355 109 S HA -0.111 4.358 4.470 -0.000 0.000 0.222 109 S C 1.924 176.546 174.600 0.038 0.000 1.031 109 S CA 1.433 59.651 58.200 0.030 0.000 0.993 109 S CB -0.363 62.856 63.200 0.032 0.000 0.859 109 S HN 0.346 nan 8.310 nan 0.000 0.453 110 V N 2.098 122.041 119.914 0.048 0.000 2.392 110 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 110 V C 2.192 178.311 176.094 0.042 0.000 1.059 110 V CA 1.512 63.851 62.300 0.064 0.000 1.051 110 V CB -0.632 31.250 31.823 0.099 0.000 0.658 110 V HN 0.444 nan 8.190 nan 0.000 0.455 111 L N -0.245 120.995 121.223 0.028 0.000 2.217 111 L HA -0.131 4.208 4.340 -0.000 0.000 0.211 111 L C 2.289 179.167 176.870 0.012 0.000 1.107 111 L CA 1.422 56.270 54.840 0.013 0.000 0.783 111 L CB -0.435 41.630 42.059 0.008 0.000 0.919 111 L HN 0.377 nan 8.230 nan 0.000 0.442 112 D N -0.464 119.946 120.400 0.017 0.000 2.103 112 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 112 D C 2.127 178.439 176.300 0.019 0.000 0.978 112 D CA 0.994 55.004 54.000 0.017 0.000 0.829 112 D CB 0.284 41.095 40.800 0.019 0.000 0.981 112 D HN -0.004 nan 8.370 nan 0.000 0.464 113 V N 0.716 120.645 119.914 0.026 0.000 2.488 113 V HA -0.091 4.028 4.120 -0.000 0.000 0.246 113 V C 1.871 177.980 176.094 0.025 0.000 1.046 113 V CA 1.335 63.653 62.300 0.029 0.000 1.053 113 V CB -0.401 31.446 31.823 0.040 0.000 0.679 113 V HN 0.165 nan 8.190 nan 0.000 0.458 114 N N -0.227 118.485 118.700 0.021 0.000 2.251 114 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 114 N C 1.516 177.021 175.510 -0.009 0.000 1.019 114 N CA 1.235 54.287 53.050 0.005 0.000 0.862 114 N CB 0.054 38.534 38.487 -0.012 0.000 0.992 114 N HN 0.362 nan 8.380 nan 0.000 0.429 115 V N -0.266 119.644 119.914 -0.006 0.000 2.602 115 V HA 0.053 4.173 4.120 -0.000 0.000 0.235 115 V C 2.229 178.322 176.094 -0.000 0.000 1.087 115 V CA 0.480 62.775 62.300 -0.008 0.000 1.117 115 V CB -0.622 31.195 31.823 -0.010 0.000 0.820 115 V HN -0.066 nan 8.190 nan 0.000 0.490 116 V N 1.786 121.703 119.914 0.004 0.000 2.407 116 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 116 V C 2.659 178.760 176.094 0.012 0.000 1.055 116 V CA 2.217 64.521 62.300 0.007 0.000 1.049 116 V CB -1.692 30.135 31.823 0.008 0.000 0.662 116 V HN 0.599 nan 8.190 nan 0.000 0.455 117 G N 0.042 108.851 108.800 0.014 0.000 2.432 117 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 117 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 117 G C 1.616 176.527 174.900 0.019 0.000 1.135 117 G CA 1.496 46.608 45.100 0.020 0.000 0.767 117 G HN 0.511 nan 8.290 nan 0.000 0.550 118 T N 0.511 115.072 114.554 0.012 0.000 3.014 118 T HA 0.030 4.379 4.350 -0.000 0.000 0.263 118 T C 2.492 177.200 174.700 0.014 0.000 1.078 118 T CA 0.622 62.728 62.100 0.010 0.000 1.135 118 T CB 0.106 68.973 68.868 -0.001 0.000 0.895 118 T HN 0.064 nan 8.240 nan 0.000 0.480 119 V N 1.701 121.621 119.914 0.010 0.000 2.295 119 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 119 V C 2.683 178.789 176.094 0.020 0.000 1.049 119 V CA 1.671 63.977 62.300 0.009 0.000 1.024 119 V CB -0.515 31.310 31.823 0.003 0.000 0.648 119 V HN 0.349 nan 8.190 nan 0.000 0.447 120 R N -0.865 119.651 120.500 0.026 0.000 2.091 120 R HA -0.165 4.174 4.340 -0.000 0.000 0.238 120 R C 2.365 178.709 176.300 0.074 0.000 1.136 120 R CA 1.708 57.830 56.100 0.037 0.000 0.959 120 R CB -0.301 30.021 30.300 0.036 0.000 0.856 120 R HN 0.385 nan 8.270 nan 0.000 0.437 121 M N 0.235 119.894 119.600 0.098 0.000 2.099 121 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 121 M C 2.368 178.809 176.300 0.236 0.000 1.067 121 M CA 1.560 56.975 55.300 0.193 0.000 1.124 121 M CB -0.785 31.869 32.600 0.091 0.000 1.353 121 M HN 0.188 nan 8.290 nan 0.000 0.410 122 L N 0.122 121.412 121.223 0.111 0.000 1.989 122 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 122 L C 2.582 179.488 176.870 0.061 0.000 1.071 122 L CA 1.602 56.489 54.840 0.078 0.000 0.749 122 L CB -0.816 41.258 42.059 0.024 0.000 0.890 122 L HN 0.417 nan 8.230 nan 0.000 0.431 123 Q N -0.259 119.561 119.800 0.032 0.000 2.230 123 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 123 Q C 2.296 178.278 176.000 -0.030 0.000 0.963 123 Q CA 1.236 57.036 55.803 -0.005 0.000 0.866 123 Q CB -0.330 28.398 28.738 -0.016 0.000 0.931 123 Q HN 0.506 nan 8.270 nan 0.000 0.452 124 A N 0.666 123.477 122.820 -0.014 0.000 1.873 124 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 124 A C 1.559 178.908 177.584 -0.390 0.000 1.186 124 A CA 1.159 53.079 52.037 -0.194 0.000 0.616 124 A CB -0.489 18.409 19.000 -0.170 0.000 0.823 124 A HN 0.366 nan 8.150 nan 0.000 0.442 125 F N -0.841 119.084 119.950 -0.041 0.000 2.656 125 F HA 0.255 4.782 4.527 -0.000 0.000 0.291 125 F C 1.844 177.614 175.800 -0.049 0.000 1.122 125 F CA 0.113 58.086 58.000 -0.045 0.000 1.427 125 F CB -0.091 38.883 39.000 -0.045 0.000 1.125 125 F HN 0.048 nan 8.300 nan 0.000 0.583 126 L N 0.420 121.690 121.223 0.078 0.000 2.109 126 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 126 L C -0.392 176.452 176.870 -0.043 0.000 1.086 126 L CA 0.906 55.746 54.840 -0.001 0.000 0.760 126 L CB -1.748 40.277 42.059 -0.056 0.000 0.910 126 L HN 0.031 nan 8.230 nan 0.000 0.437 127 P HA -0.234 nan 4.420 nan 0.000 0.213 127 P C 1.173 178.461 177.300 -0.021 0.000 1.170 127 P CA 1.625 64.698 63.100 -0.046 0.000 0.902 127 P CB -0.067 31.604 31.700 -0.050 0.000 0.789 128 D N -0.839 119.548 120.400 -0.023 0.000 2.123 128 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 128 D C 1.879 178.194 176.300 0.026 0.000 0.992 128 D CA 1.378 55.377 54.000 -0.001 0.000 0.833 128 D CB -0.424 40.366 40.800 -0.015 0.000 0.954 128 D HN 0.073 nan 8.370 nan 0.000 0.455 129 M N 0.255 119.877 119.600 0.036 0.000 2.065 129 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 129 M C 2.380 178.705 176.300 0.041 0.000 1.071 129 M CA 1.444 56.768 55.300 0.041 0.000 1.109 129 M CB -0.513 32.106 32.600 0.032 0.000 1.313 129 M HN -0.093 nan 8.290 nan 0.000 0.408 130 K N -0.025 120.382 120.400 0.012 0.000 2.032 130 K HA -0.239 4.080 4.320 -0.000 0.000 0.218 130 K C 2.062 178.743 176.600 0.135 0.000 1.054 130 K CA 1.904 58.239 56.287 0.080 0.000 0.941 130 K CB -0.275 32.230 32.500 0.010 0.000 0.720 130 K HN 0.050 nan 8.250 nan 0.000 0.449 131 R N 0.897 121.446 120.500 0.083 0.000 2.154 131 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 131 R C 2.128 178.465 176.300 0.061 0.000 1.121 131 R CA 2.003 58.142 56.100 0.066 0.000 0.915 131 R CB -0.558 29.765 30.300 0.038 0.000 0.856 131 R HN 0.280 nan 8.270 nan 0.000 0.431 132 R N -1.244 119.287 120.500 0.053 0.000 2.139 132 R HA -0.046 4.294 4.340 -0.000 0.000 0.243 132 R C 1.139 177.474 176.300 0.058 0.000 1.145 132 R CA 1.154 57.284 56.100 0.050 0.000 0.976 132 R CB -0.554 29.776 30.300 0.050 0.000 0.866 132 R HN 0.520 nan 8.270 nan 0.000 0.449 133 G N 1.541 110.387 108.800 0.076 0.000 2.225 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 133 G C -0.155 174.784 174.900 0.064 0.000 1.060 133 G CA 0.485 45.637 45.100 0.086 0.000 0.833 133 G HN 0.655 nan 8.290 nan 0.000 0.498 134 S N -1.522 114.215 115.700 0.062 0.000 2.542 134 S HA 0.927 5.397 4.470 -0.000 0.000 0.276 134 S C -0.341 174.301 174.600 0.070 0.000 1.148 134 S CA 0.451 58.692 58.200 0.067 0.000 0.886 134 S CB 1.920 65.164 63.200 0.072 0.000 1.109 134 S HN 2.552 nan 8.310 nan 0.000 0.458 135 G N 2.829 111.684 108.800 0.091 0.000 2.326 135 G HA2 0.293 4.253 3.960 -0.000 0.000 0.299 135 G HA3 0.293 4.253 3.960 -0.000 0.000 0.299 135 G C -1.723 173.241 174.900 0.107 0.000 1.643 135 G CA -1.133 44.018 45.100 0.085 0.000 0.916 135 G HN 0.710 nan 8.290 nan 0.000 0.700 136 R N 1.074 121.636 120.500 0.103 0.000 2.294 136 R HA 0.579 4.919 4.340 -0.000 0.000 0.319 136 R C -0.596 175.736 176.300 0.053 0.000 0.984 136 R CA -0.722 55.443 56.100 0.109 0.000 0.861 136 R CB 2.288 32.632 30.300 0.073 0.000 1.104 136 R HN 0.315 nan 8.270 nan 0.000 0.451 137 V N 6.028 125.973 119.914 0.051 0.000 2.328 137 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 137 V C 0.085 176.195 176.094 0.027 0.000 1.021 137 V CA -0.557 61.753 62.300 0.018 0.000 0.838 137 V CB 1.416 33.244 31.823 0.009 0.000 0.999 137 V HN 0.543 nan 8.190 nan 0.000 0.447 138 L N 5.757 127.001 121.223 0.036 0.000 2.322 138 L HA 0.677 5.017 4.340 -0.000 0.000 0.279 138 L C -0.561 176.368 176.870 0.097 0.000 1.036 138 L CA -0.674 54.208 54.840 0.070 0.000 0.807 138 L CB 1.991 44.148 42.059 0.164 0.000 1.226 138 L HN 0.315 nan 8.230 nan 0.000 0.433 139 V N 0.947 120.896 119.914 0.058 0.000 2.487 139 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 139 V C 0.040 176.172 176.094 0.064 0.000 1.028 139 V CA -0.670 61.664 62.300 0.057 0.000 0.860 139 V CB 1.894 33.717 31.823 -0.001 0.000 0.991 139 V HN 0.723 nan 8.190 nan 0.000 0.427 140 T N 4.729 119.375 114.554 0.154 0.000 2.840 140 T HA 0.346 4.696 4.350 -0.000 0.000 0.276 140 T C 0.696 175.416 174.700 0.033 0.000 0.912 140 T CA 0.303 62.510 62.100 0.178 0.000 1.116 140 T CB 0.182 69.201 68.868 0.251 0.000 0.895 140 T HN 0.921 nan 8.240 nan 0.000 0.570 141 G N 1.642 110.407 108.800 -0.058 0.000 2.537 141 G HA2 0.619 4.579 3.960 -0.000 0.000 0.297 141 G HA3 0.619 4.579 3.960 -0.000 0.000 0.297 141 G C -0.535 174.319 174.900 -0.076 0.000 1.310 141 G CA -0.588 44.455 45.100 -0.095 0.000 1.027 141 G HN 0.633 nan 8.290 nan 0.000 0.505 142 S N -2.205 113.437 115.700 -0.098 0.000 2.632 142 S HA 0.347 4.817 4.470 -0.000 0.000 0.289 142 S C 0.930 175.461 174.600 -0.116 0.000 1.115 142 S CA -0.109 58.054 58.200 -0.060 0.000 0.889 142 S CB 1.715 64.941 63.200 0.042 0.000 1.116 142 S HN 0.813 nan 8.310 nan 0.000 0.486 143 V N 3.166 123.005 119.914 -0.124 0.000 2.358 143 V HA 0.127 4.247 4.120 -0.000 0.000 0.246 143 V C 2.093 178.121 176.094 -0.109 0.000 1.047 143 V CA 2.696 64.876 62.300 -0.200 0.000 1.035 143 V CB -0.941 30.589 31.823 -0.488 0.000 0.658 143 V HN 1.024 nan 8.190 nan 0.000 0.452 144 G N -1.062 107.743 108.800 0.008 0.000 2.776 144 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 144 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 144 G C 1.213 176.181 174.900 0.112 0.000 1.145 144 G CA 0.619 45.809 45.100 0.150 0.000 0.791 144 G HN 0.684 nan 8.290 nan 0.000 0.530 145 G N -0.262 108.469 108.800 -0.113 0.000 2.921 145 G HA2 0.192 4.152 3.960 -0.000 0.000 0.213 145 G HA3 0.192 4.152 3.960 -0.000 0.000 0.213 145 G C 1.375 175.780 174.900 -0.826 0.000 1.143 145 G CA -0.125 44.785 45.100 -0.318 0.000 0.764 145 G HN 0.378 nan 8.290 nan 0.000 0.542 146 L N -0.113 120.780 121.223 -0.550 0.000 2.515 146 L HA 0.478 4.818 4.340 -0.000 0.000 0.223 146 L C 0.809 177.432 176.870 -0.412 0.000 1.079 146 L CA 0.394 54.940 54.840 -0.490 0.000 0.857 146 L CB 0.070 41.999 42.059 -0.216 0.000 1.050 146 L HN 0.334 nan 8.230 nan 0.000 0.476 147 M N -2.198 117.308 119.600 -0.157 0.000 2.605 147 M HA 0.442 4.922 4.480 -0.000 0.000 0.281 147 M C -0.527 175.984 176.300 0.351 0.000 1.166 147 M CA -0.601 54.734 55.300 0.058 0.000 0.875 147 M CB 1.273 33.749 32.600 -0.206 0.000 1.732 147 M HN -0.101 nan 8.290 nan 0.000 0.504 148 G N 2.206 111.203 108.800 0.327 0.000 2.414 148 G HA2 0.477 4.437 3.960 -0.000 0.000 0.236 148 G HA3 0.477 4.437 3.960 -0.000 0.000 0.236 148 G C -1.136 173.960 174.900 0.325 0.000 1.293 148 G CA -0.378 44.901 45.100 0.299 0.000 0.869 148 G HN 0.672 nan 8.290 nan 0.000 0.556 149 L N 4.022 125.360 121.223 0.191 0.000 2.438 149 L HA 0.351 4.691 4.340 -0.000 0.000 0.270 149 L C -2.075 174.780 176.870 -0.026 0.000 0.972 149 L CA -2.020 52.894 54.840 0.123 0.000 0.831 149 L CB 3.089 45.243 42.059 0.159 0.000 1.273 149 L HN 0.373 nan 8.230 nan 0.000 0.405 150 P HA 0.107 nan 4.420 nan 0.000 0.269 150 P C -0.131 176.896 177.300 -0.455 0.000 1.209 150 P CA 0.048 62.932 63.100 -0.360 0.000 0.776 150 P CB 0.217 31.724 31.700 -0.323 0.000 0.876 151 F N 0.127 119.946 119.950 -0.218 0.000 3.100 151 F HA -0.241 4.286 4.527 -0.000 0.000 0.283 151 F C 0.333 176.067 175.800 -0.109 0.000 0.900 151 F CA 1.118 59.018 58.000 -0.166 0.000 1.010 151 F CB -2.981 35.968 39.000 -0.085 0.000 1.029 151 F HN 0.417 nan 8.300 nan 0.000 0.637 152 N N -1.639 117.075 118.700 0.023 0.000 2.193 152 N HA 0.134 4.874 4.740 -0.000 0.000 0.236 152 N C 0.582 176.157 175.510 0.108 0.000 1.347 152 N CA 0.129 53.237 53.050 0.096 0.000 0.812 152 N CB 0.285 38.858 38.487 0.143 0.000 1.297 152 N HN 0.248 nan 8.380 nan 0.000 0.499 153 D N 0.589 121.007 120.400 0.030 0.000 2.160 153 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 153 D C 1.710 178.022 176.300 0.019 0.000 1.003 153 D CA 1.427 55.423 54.000 -0.005 0.000 0.846 153 D CB -0.409 40.366 40.800 -0.041 0.000 0.949 153 D HN 0.015 nan 8.370 nan 0.000 0.446 154 V N -0.265 119.677 119.914 0.047 0.000 2.332 154 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 154 V C 2.166 178.315 176.094 0.093 0.000 1.055 154 V CA 1.772 64.104 62.300 0.053 0.000 1.038 154 V CB -0.877 30.981 31.823 0.058 0.000 0.651 154 V HN 0.231 nan 8.190 nan 0.000 0.450 155 Y N 0.305 120.621 120.300 0.027 0.000 2.114 155 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 155 Y C 2.650 178.594 175.900 0.073 0.000 1.143 155 Y CA 1.831 59.960 58.100 0.049 0.000 1.135 155 Y CB -0.771 37.724 38.460 0.059 0.000 0.980 155 Y HN 0.210 nan 8.280 nan 0.000 0.499 156 C N 0.283 119.679 119.300 0.161 0.000 2.413 156 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 156 C C 3.055 178.088 174.990 0.072 0.000 1.248 156 C CA 1.277 60.378 59.018 0.139 0.000 1.742 156 C CB -1.789 26.049 27.740 0.162 0.000 2.017 156 C HN 0.739 nan 8.230 nan 0.000 0.481 157 A N 0.938 123.733 122.820 -0.041 0.000 1.930 157 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 157 A C 2.278 179.854 177.584 -0.013 0.000 1.175 157 A CA 2.280 54.277 52.037 -0.067 0.000 0.627 157 A CB -0.767 18.182 19.000 -0.085 0.000 0.815 157 A HN 0.722 nan 8.150 nan 0.000 0.443 158 S N -0.203 115.462 115.700 -0.059 0.000 2.355 158 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 158 S C 1.855 176.390 174.600 -0.108 0.000 1.031 158 S CA 1.343 59.493 58.200 -0.083 0.000 0.993 158 S CB -0.283 62.857 63.200 -0.100 0.000 0.859 158 S HN 0.380 nan 8.310 nan 0.000 0.453 159 K N 0.627 120.899 120.400 -0.214 0.000 2.148 159 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 159 K C 1.643 178.209 176.600 -0.058 0.000 1.050 159 K CA 0.789 56.953 56.287 -0.205 0.000 0.942 159 K CB -0.764 31.492 32.500 -0.406 0.000 0.724 159 K HN 0.491 nan 8.250 nan 0.000 0.446 160 F N 1.038 120.899 119.950 -0.148 0.000 2.293 160 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 160 F C 2.272 178.020 175.800 -0.086 0.000 1.089 160 F CA 0.831 58.770 58.000 -0.102 0.000 1.377 160 F CB -0.366 38.585 39.000 -0.083 0.000 1.051 160 F HN -0.023 nan 8.300 nan 0.000 0.511 161 A N -0.099 122.781 122.820 0.101 0.000 1.902 161 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 161 A C 2.190 179.774 177.584 -0.001 0.000 1.181 161 A CA 1.320 53.378 52.037 0.035 0.000 0.623 161 A CB -1.040 17.965 19.000 0.009 0.000 0.818 161 A HN 0.351 nan 8.150 nan 0.000 0.443 162 L N -0.239 120.967 121.223 -0.028 0.000 2.012 162 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 162 L C 2.739 179.573 176.870 -0.059 0.000 1.073 162 L CA 1.790 56.600 54.840 -0.049 0.000 0.748 162 L CB -0.425 41.592 42.059 -0.070 0.000 0.891 162 L HN 0.390 nan 8.230 nan 0.000 0.431 163 E N -0.306 119.844 120.200 -0.084 0.000 2.049 163 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 163 E C 2.139 178.699 176.600 -0.066 0.000 1.007 163 E CA 1.577 57.913 56.400 -0.107 0.000 0.809 163 E CB -0.721 28.875 29.700 -0.174 0.000 0.749 163 E HN 0.592 nan 8.360 nan 0.000 0.450 164 G N 1.490 110.269 108.800 -0.034 0.000 2.422 164 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 164 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 164 G C 1.658 176.547 174.900 -0.019 0.000 1.146 164 G CA 0.824 45.914 45.100 -0.017 0.000 0.769 164 G HN 0.210 nan 8.290 nan 0.000 0.547 165 L N 0.651 121.862 121.223 -0.020 0.000 2.017 165 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 165 L C 2.717 179.571 176.870 -0.027 0.000 1.073 165 L CA 1.883 56.711 54.840 -0.020 0.000 0.745 165 L CB -0.876 41.172 42.059 -0.019 0.000 0.894 165 L HN 0.244 nan 8.230 nan 0.000 0.432 166 C N -0.460 118.819 119.300 -0.035 0.000 2.457 166 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 166 C C 2.660 177.629 174.990 -0.035 0.000 1.309 166 C CA 0.747 59.743 59.018 -0.036 0.000 1.735 166 C CB -0.777 26.936 27.740 -0.045 0.000 1.992 166 C HN 0.711 nan 8.230 nan 0.000 0.493 167 E N 1.430 121.605 120.200 -0.041 0.000 2.118 167 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 167 E C 2.021 178.607 176.600 -0.023 0.000 0.992 167 E CA 1.748 58.127 56.400 -0.036 0.000 0.804 167 E CB -0.020 29.656 29.700 -0.040 0.000 0.741 167 E HN 0.580 nan 8.360 nan 0.000 0.458 168 S N 0.374 116.062 115.700 -0.021 0.000 2.356 168 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 168 S C 1.916 176.505 174.600 -0.018 0.000 1.032 168 S CA 1.240 59.431 58.200 -0.015 0.000 1.005 168 S CB -0.268 62.923 63.200 -0.014 0.000 0.867 168 S HN 0.267 nan 8.310 nan 0.000 0.449 169 L N 1.379 122.586 121.223 -0.027 0.000 2.093 169 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 169 L C 2.778 179.630 176.870 -0.031 0.000 1.085 169 L CA 0.952 55.767 54.840 -0.041 0.000 0.755 169 L CB -0.776 41.250 42.059 -0.055 0.000 0.904 169 L HN 0.300 nan 8.230 nan 0.000 0.435 170 A N 0.045 122.855 122.820 -0.017 0.000 1.927 170 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 170 A C 2.361 179.952 177.584 0.012 0.000 1.185 170 A CA 2.326 54.363 52.037 -0.000 0.000 0.639 170 A CB -0.969 18.029 19.000 -0.003 0.000 0.820 170 A HN 0.213 nan 8.150 nan 0.000 0.451 171 V N -0.468 119.453 119.914 0.011 0.000 2.358 171 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 171 V C 2.463 178.586 176.094 0.048 0.000 1.047 171 V CA 1.884 64.198 62.300 0.025 0.000 1.035 171 V CB -0.803 31.030 31.823 0.017 0.000 0.658 171 V HN 0.622 nan 8.190 nan 0.000 0.452 172 L N 0.085 121.334 121.223 0.044 0.000 1.988 172 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 172 L C 2.202 179.178 176.870 0.176 0.000 1.071 172 L CA 1.839 56.736 54.840 0.095 0.000 0.744 172 L CB -0.798 41.276 42.059 0.025 0.000 0.893 172 L HN 0.192 nan 8.230 nan 0.000 0.433 173 L N -0.783 120.439 121.223 -0.001 0.000 2.189 173 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 173 L C 2.501 179.465 176.870 0.158 0.000 1.097 173 L CA 0.721 55.529 54.840 -0.054 0.000 0.764 173 L CB -0.864 41.127 42.059 -0.114 0.000 0.900 173 L HN 0.396 nan 8.230 nan 0.000 0.436 174 L N 1.247 122.541 121.223 0.118 0.000 2.013 174 L HA -0.237 4.103 4.340 -0.000 0.000 0.239 174 L C -0.318 176.609 176.870 0.094 0.000 1.100 174 L CA 2.637 57.522 54.840 0.075 0.000 0.826 174 L CB -1.858 40.240 42.059 0.065 0.000 0.921 174 L HN 0.150 nan 8.230 nan 0.000 0.445 175 P HA -0.185 nan 4.420 nan 0.000 0.220 175 P C 0.970 178.277 177.300 0.011 0.000 1.144 175 P CA 1.503 64.601 63.100 -0.004 0.000 0.800 175 P CB -0.358 31.232 31.700 -0.184 0.000 0.772 176 F N -0.877 119.033 119.950 -0.066 0.000 2.663 176 F HA 0.443 4.970 4.527 0.000 0.000 0.299 176 F C 1.962 177.711 175.800 -0.085 0.000 1.143 176 F CA -0.181 57.784 58.000 -0.059 0.000 1.387 176 F CB -1.095 37.880 39.000 -0.043 0.000 1.019 176 F HN 0.050 nan 8.300 nan 0.000 0.523 177 G N -0.311 108.509 108.800 0.033 0.000 2.284 177 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.261 177 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.261 177 G C 0.322 175.077 174.900 -0.242 0.000 0.997 177 G CA 0.260 45.313 45.100 -0.079 0.000 0.621 177 G HN 0.226 nan 8.290 nan 0.000 0.534 178 V N 1.235 121.050 119.914 -0.165 0.000 2.732 178 V HA 0.602 4.721 4.120 -0.000 0.000 0.297 178 V C 0.384 176.309 176.094 -0.282 0.000 1.060 178 V CA -0.220 61.981 62.300 -0.164 0.000 1.038 178 V CB 1.317 33.099 31.823 -0.069 0.000 1.003 178 V HN 0.448 nan 8.190 nan 0.000 0.481 179 H N 3.064 122.154 119.070 0.035 0.000 2.637 179 H HA 0.730 5.286 4.556 -0.000 0.000 0.363 179 H C -0.668 174.672 175.328 0.020 0.000 1.131 179 H CA -0.547 55.522 56.048 0.034 0.000 1.183 179 H CB 1.890 31.680 29.762 0.046 0.000 1.637 179 H HN 0.568 nan 8.280 nan 0.000 0.531 180 L N 1.495 122.800 121.223 0.137 0.000 2.362 180 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 180 L C -0.986 175.923 176.870 0.065 0.000 1.002 180 L CA -0.254 54.627 54.840 0.069 0.000 0.818 180 L CB 1.513 43.585 42.059 0.023 0.000 1.298 180 L HN 0.659 nan 8.230 nan 0.000 0.420 181 S N 4.141 119.865 115.700 0.040 0.000 2.543 181 S HA 0.617 5.087 4.470 -0.000 0.000 0.273 181 S C -1.447 173.134 174.600 -0.032 0.000 1.152 181 S CA -0.572 57.651 58.200 0.038 0.000 0.910 181 S CB 1.783 65.058 63.200 0.125 0.000 1.105 181 S HN 0.375 nan 8.310 nan 0.000 0.465 182 L N 2.769 123.942 121.223 -0.083 0.000 2.296 182 L HA 0.552 4.892 4.340 -0.000 0.000 0.286 182 L C -0.578 176.152 176.870 -0.234 0.000 1.023 182 L CA -0.555 54.191 54.840 -0.155 0.000 0.812 182 L CB 0.595 42.552 42.059 -0.170 0.000 1.223 182 L HN 0.509 nan 8.230 nan 0.000 0.421 183 I N 3.493 123.863 120.570 -0.335 0.000 2.260 183 I HA 0.152 4.322 4.170 -0.000 0.000 0.297 183 I C 0.398 176.335 176.117 -0.301 0.000 1.143 183 I CA -0.726 60.301 61.300 -0.455 0.000 1.271 183 I CB -0.496 36.881 38.000 -1.039 0.000 1.461 183 I HN 0.559 nan 8.210 nan 0.000 0.530 184 E N 4.730 124.739 120.200 -0.319 0.000 2.299 184 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 184 E C -0.477 176.055 176.600 -0.113 0.000 1.043 184 E CA 0.009 56.246 56.400 -0.273 0.000 0.895 184 E CB 1.201 30.605 29.700 -0.495 0.000 1.011 184 E HN 0.415 nan 8.360 nan 0.000 0.432 185 C N 2.453 121.710 119.300 -0.072 0.000 2.562 185 C HA 0.767 5.227 4.460 -0.000 0.000 0.332 185 C C 1.079 176.030 174.990 -0.065 0.000 1.201 185 C CA -0.488 58.516 59.018 -0.023 0.000 1.803 185 C CB 1.564 29.308 27.740 0.008 0.000 2.328 185 C HN 0.882 nan 8.230 nan 0.000 0.500 186 G N 0.875 109.657 108.800 -0.031 0.000 2.828 186 G HA2 0.673 4.632 3.960 -0.000 0.000 0.244 186 G HA3 0.673 4.632 3.960 -0.000 0.000 0.244 186 G C -2.914 171.947 174.900 -0.064 0.000 1.365 186 G CA -0.829 44.212 45.100 -0.100 0.000 1.041 186 G HN 0.531 nan 8.290 nan 0.000 0.560 187 P HA 0.239 nan 4.420 nan 0.000 0.263 187 P C -0.721 176.262 177.300 -0.529 0.000 1.175 187 P CA 0.019 62.910 63.100 -0.349 0.000 0.761 187 P CB 0.902 32.137 31.700 -0.775 0.000 0.794 188 V N 3.900 123.551 119.914 -0.439 0.000 2.623 188 V HA 0.177 4.297 4.120 -0.000 0.000 0.304 188 V C -0.144 175.775 176.094 -0.291 0.000 1.054 188 V CA -0.690 61.403 62.300 -0.346 0.000 0.882 188 V CB 1.275 33.041 31.823 -0.094 0.000 1.002 188 V HN 0.584 nan 8.190 nan 0.000 0.424 189 H N 2.662 121.666 119.070 -0.111 0.000 2.897 189 H HA 0.421 4.977 4.556 -0.000 0.000 0.347 189 H C 0.756 176.131 175.328 0.079 0.000 1.068 189 H CA 1.443 57.511 56.048 0.034 0.000 1.426 189 H CB 0.348 30.116 29.762 0.011 0.000 1.410 189 H HN 0.874 nan 8.280 nan 0.000 0.597 203 V N 2.315 122.310 119.914 0.135 0.000 2.214 203 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 203 V C 2.458 178.721 176.094 0.282 0.000 1.047 203 V CA 2.251 64.659 62.300 0.180 0.000 0.998 203 V CB -0.819 31.143 31.823 0.232 0.000 0.633 203 V HN 0.368 nan 8.190 nan 0.000 0.446 204 L N 0.181 121.632 121.223 0.379 0.000 2.034 204 L HA -0.304 4.036 4.340 -0.000 0.000 0.217 204 L C 2.518 179.401 176.870 0.022 0.000 1.077 204 L CA 2.165 57.065 54.840 0.099 0.000 0.769 204 L CB -0.780 41.217 42.059 -0.103 0.000 0.890 204 L HN 0.541 nan 8.230 nan 0.000 0.435 205 D N -0.676 119.747 120.400 0.040 0.000 2.097 205 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 205 D C 1.973 178.290 176.300 0.028 0.000 0.984 205 D CA 0.908 54.918 54.000 0.016 0.000 0.826 205 D CB -0.223 40.588 40.800 0.019 0.000 0.973 205 D HN 0.165 nan 8.370 nan 0.000 0.460 206 R N 0.342 120.870 120.500 0.047 0.000 2.313 206 R HA 0.118 4.457 4.340 -0.000 0.000 0.199 206 R C 0.595 176.923 176.300 0.047 0.000 0.958 206 R CA 0.117 56.239 56.100 0.037 0.000 1.047 206 R CB -0.345 29.970 30.300 0.024 0.000 0.955 206 R HN 0.177 nan 8.270 nan 0.000 0.481 207 T N -0.436 114.167 114.554 0.081 0.000 2.865 207 T HA 0.234 4.583 4.350 -0.000 0.000 0.294 207 T C -1.662 173.094 174.700 0.093 0.000 1.119 207 T CA -0.967 61.190 62.100 0.094 0.000 1.007 207 T CB 1.613 70.555 68.868 0.125 0.000 1.225 207 T HN 0.151 nan 8.240 nan 0.000 0.515 208 D N 2.801 123.253 120.400 0.086 0.000 2.175 208 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 208 D C 1.913 178.238 176.300 0.042 0.000 1.047 208 D CA -0.642 53.389 54.000 0.052 0.000 0.883 208 D CB 1.043 41.881 40.800 0.063 0.000 1.180 208 D HN 0.614 nan 8.370 nan 0.000 0.438 209 I N 0.914 121.433 120.570 -0.086 0.000 2.889 209 I HA -0.479 3.691 4.170 -0.000 0.000 0.209 209 I C 2.377 178.269 176.117 -0.375 0.000 0.878 209 I CA 1.821 62.936 61.300 -0.307 0.000 1.175 209 I CB -0.850 36.905 38.000 -0.409 0.000 0.900 209 I HN 0.579 nan 8.210 nan 0.000 0.357 210 H N 0.365 119.401 119.070 -0.057 0.000 2.289 210 H HA -0.168 4.387 4.556 -0.000 0.000 0.294 210 H C 2.317 177.709 175.328 0.108 0.000 1.095 210 H CA 2.269 58.330 56.048 0.022 0.000 1.256 210 H CB -0.890 28.891 29.762 0.031 0.000 1.359 210 H HN 0.462 nan 8.280 nan 0.000 0.487 211 T N 1.413 116.096 114.554 0.215 0.000 2.699 211 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 211 T C 1.883 176.749 174.700 0.277 0.000 1.036 211 T CA 1.421 63.681 62.100 0.266 0.000 1.147 211 T CB -0.690 68.307 68.868 0.215 0.000 0.862 211 T HN 0.186 nan 8.240 nan 0.000 0.446 212 F N 1.221 121.211 119.950 0.068 0.000 2.091 212 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 212 F C 2.379 178.247 175.800 0.113 0.000 1.103 212 F CA 1.683 59.706 58.000 0.039 0.000 1.228 212 F CB -0.355 38.550 39.000 -0.159 0.000 0.984 212 F HN 0.382 nan 8.300 nan 0.000 0.477 213 H N -0.929 118.260 119.070 0.199 0.000 2.326 213 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 213 H C 2.370 177.809 175.328 0.185 0.000 1.081 213 H CA 0.813 56.948 56.048 0.145 0.000 1.334 213 H CB -0.050 29.776 29.762 0.106 0.000 1.385 213 H HN 0.053 nan 8.280 nan 0.000 0.504 214 R N 0.490 121.223 120.500 0.389 0.000 2.103 214 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 214 R C 2.231 178.798 176.300 0.446 0.000 1.142 214 R CA 1.225 57.653 56.100 0.546 0.000 0.960 214 R CB -1.030 29.630 30.300 0.599 0.000 0.858 214 R HN 0.302 nan 8.270 nan 0.000 0.439 215 F N 1.124 120.957 119.950 -0.194 0.000 2.043 215 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 215 F C 2.157 177.774 175.800 -0.306 0.000 1.121 215 F CA 1.313 58.714 58.000 -0.998 0.000 1.199 215 F CB -0.898 37.585 39.000 -0.862 0.000 0.968 215 F HN -0.091 nan 8.300 nan 0.000 0.478 216 Y N 0.849 120.782 120.300 -0.612 0.000 2.274 216 Y HA -0.235 4.315 4.550 -0.000 0.000 0.290 216 Y C 2.796 178.540 175.900 -0.260 0.000 1.145 216 Y CA 1.825 59.633 58.100 -0.487 0.000 1.203 216 Y CB -1.119 37.228 38.460 -0.188 0.000 0.984 216 Y HN 0.372 nan 8.280 nan 0.000 0.533 217 Q N -1.066 118.795 119.800 0.100 0.000 2.079 217 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 217 Q C 2.178 178.182 176.000 0.007 0.000 0.974 217 Q CA 1.676 57.548 55.803 0.114 0.000 0.840 217 Q CB -0.572 28.343 28.738 0.295 0.000 0.898 217 Q HN 0.591 nan 8.270 nan 0.000 0.430 218 Y N 0.814 121.089 120.300 -0.042 0.000 2.145 218 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 218 Y C 1.767 177.556 175.900 -0.185 0.000 1.145 218 Y CA 1.596 59.638 58.100 -0.097 0.000 1.148 218 Y CB -0.333 38.215 38.460 0.146 0.000 0.981 218 Y HN 0.117 nan 8.280 nan 0.000 0.507 219 L N -0.022 120.821 121.223 -0.634 0.000 1.955 219 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 219 L C 2.838 179.379 176.870 -0.547 0.000 1.072 219 L CA 1.596 56.021 54.840 -0.692 0.000 0.755 219 L CB -1.181 40.452 42.059 -0.711 0.000 0.888 219 L HN 0.429 nan 8.230 nan 0.000 0.432 220 A N -0.311 122.261 122.820 -0.413 0.000 1.903 220 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 220 A C 2.251 179.687 177.584 -0.247 0.000 1.191 220 A CA 1.929 53.796 52.037 -0.283 0.000 0.638 220 A CB -0.915 17.964 19.000 -0.202 0.000 0.823 220 A HN 0.469 nan 8.150 nan 0.000 0.451 221 L N 0.466 121.529 121.223 -0.267 0.000 2.056 221 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 221 L C 2.883 179.615 176.870 -0.231 0.000 1.078 221 L CA 2.476 57.189 54.840 -0.211 0.000 0.749 221 L CB -0.691 41.245 42.059 -0.204 0.000 0.901 221 L HN 0.643 nan 8.230 nan 0.000 0.433 222 S N -0.054 115.397 115.700 -0.416 0.000 2.359 222 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 222 S C 1.818 176.306 174.600 -0.186 0.000 1.035 222 S CA 1.211 59.189 58.200 -0.370 0.000 1.018 222 S CB -0.497 62.275 63.200 -0.712 0.000 0.876 222 S HN 0.462 nan 8.310 nan 0.000 0.448 223 K N 1.214 121.482 120.400 -0.222 0.000 2.209 223 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 223 K C 2.536 179.124 176.600 -0.019 0.000 1.048 223 K CA 1.312 57.528 56.287 -0.119 0.000 0.940 223 K CB -0.258 32.149 32.500 -0.154 0.000 0.729 223 K HN 0.629 nan 8.250 nan 0.000 0.451 224 Q N 1.229 120.999 119.800 -0.051 0.000 2.046 224 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 224 Q C 2.023 178.043 176.000 0.034 0.000 0.975 224 Q CA 1.296 57.092 55.803 -0.012 0.000 0.836 224 Q CB 0.126 28.841 28.738 -0.038 0.000 0.896 224 Q HN 0.099 nan 8.270 nan 0.000 0.428 225 V N 0.906 120.840 119.914 0.033 0.000 2.594 225 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 225 V C 1.982 178.154 176.094 0.130 0.000 1.069 225 V CA 1.549 63.889 62.300 0.065 0.000 1.082 225 V CB -0.754 31.105 31.823 0.061 0.000 0.680 225 V HN 0.360 nan 8.190 nan 0.000 0.469 226 F N 1.658 121.609 119.950 0.003 0.000 2.060 226 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 226 F C 2.625 178.450 175.800 0.042 0.000 1.120 226 F CA 1.802 59.812 58.000 0.016 0.000 1.205 226 F CB -0.277 38.724 39.000 0.001 0.000 0.986 226 F HN 0.018 nan 8.300 nan 0.000 0.470 227 R N 0.370 121.034 120.500 0.273 0.000 2.083 227 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 227 R C 2.014 178.372 176.300 0.096 0.000 1.137 227 R CA 1.995 58.217 56.100 0.204 0.000 0.951 227 R CB -1.019 29.369 30.300 0.146 0.000 0.851 227 R HN 0.374 nan 8.270 nan 0.000 0.434 228 E N 0.839 121.072 120.200 0.056 0.000 2.058 228 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 228 E C 2.148 178.737 176.600 -0.018 0.000 0.997 228 E CA 1.483 57.892 56.400 0.014 0.000 0.801 228 E CB -0.158 29.541 29.700 -0.002 0.000 0.746 228 E HN 0.477 nan 8.360 nan 0.000 0.450 229 A N 1.620 124.412 122.820 -0.045 0.000 1.861 229 A HA 0.271 4.591 4.320 -0.000 0.000 0.212 229 A C 1.426 178.891 177.584 -0.200 0.000 1.199 229 A CA 0.517 52.502 52.037 -0.087 0.000 0.613 229 A CB -0.571 18.425 19.000 -0.006 0.000 0.846 229 A HN 0.255 nan 8.150 nan 0.000 0.446 230 A N 0.341 122.892 122.820 -0.448 0.000 2.610 230 A HA 0.147 4.467 4.320 -0.000 0.000 0.250 230 A C 0.354 177.554 177.584 -0.639 0.000 0.978 230 A CA 0.728 52.242 52.037 -0.871 0.000 0.827 230 A CB -0.350 17.659 19.000 -1.653 0.000 0.867 230 A HN 0.687 nan 8.150 nan 0.000 0.495 231 Q N 1.195 120.718 119.800 -0.461 0.000 2.364 231 Q HA 0.365 4.705 4.340 -0.000 0.000 0.204 231 Q C -0.243 175.661 176.000 -0.160 0.000 1.002 231 Q CA -0.988 54.695 55.803 -0.200 0.000 1.012 231 Q CB 0.623 29.297 28.738 -0.106 0.000 1.188 231 Q HN 0.864 nan 8.270 nan 0.000 0.522 232 N N 0.540 119.213 118.700 -0.044 0.000 2.489 232 N HA 0.215 4.954 4.740 -0.000 0.000 0.284 232 N C -2.067 173.368 175.510 -0.124 0.000 1.158 232 N CA -1.641 51.381 53.050 -0.047 0.000 0.965 232 N CB 0.545 39.001 38.487 -0.051 0.000 1.195 232 N HN 0.239 nan 8.380 nan 0.000 0.506 233 P HA -0.126 nan 4.420 nan 0.000 0.215 233 P C 1.012 178.182 177.300 -0.216 0.000 1.153 233 P CA 1.312 64.264 63.100 -0.247 0.000 0.853 233 P CB 0.533 31.991 31.700 -0.404 0.000 0.788 234 E N -0.011 119.982 120.200 -0.346 0.000 2.065 234 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 234 E C 1.959 178.538 176.600 -0.034 0.000 1.016 234 E CA 1.762 58.089 56.400 -0.121 0.000 0.818 234 E CB -0.295 29.360 29.700 -0.074 0.000 0.749 234 E HN 0.401 nan 8.360 nan 0.000 0.453 235 E N -0.283 119.893 120.200 -0.040 0.000 2.051 235 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 235 E C 2.207 178.826 176.600 0.032 0.000 0.991 235 E CA 1.396 57.795 56.400 -0.001 0.000 0.799 235 E CB -0.083 29.612 29.700 -0.007 0.000 0.748 235 E HN 0.090 nan 8.360 nan 0.000 0.449 236 V N 1.644 121.584 119.914 0.043 0.000 2.287 236 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 236 V C 2.393 178.638 176.094 0.252 0.000 1.053 236 V CA 1.928 64.305 62.300 0.129 0.000 1.027 236 V CB -0.856 31.066 31.823 0.165 0.000 0.646 236 V HN 0.378 nan 8.190 nan 0.000 0.447 237 A N -0.454 122.474 122.820 0.181 0.000 1.978 237 A HA -0.288 4.031 4.320 -0.000 0.000 0.220 237 A C 2.151 179.824 177.584 0.148 0.000 1.170 237 A CA 2.122 54.258 52.037 0.166 0.000 0.636 237 A CB -0.529 18.486 19.000 0.025 0.000 0.810 237 A HN 0.571 nan 8.150 nan 0.000 0.448 238 E N -0.283 119.970 120.200 0.089 0.000 2.153 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 238 E C 1.854 178.478 176.600 0.041 0.000 0.988 238 E CA 1.387 57.820 56.400 0.054 0.000 0.811 238 E CB -0.213 29.509 29.700 0.037 0.000 0.746 238 E HN 0.406 nan 8.360 nan 0.000 0.466 239 V N -0.134 119.806 119.914 0.042 0.000 2.379 239 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 239 V C 1.875 177.887 176.094 -0.135 0.000 1.044 239 V CA 1.507 63.778 62.300 -0.048 0.000 1.036 239 V CB -0.773 31.011 31.823 -0.066 0.000 0.664 239 V HN 0.186 nan 8.190 nan 0.000 0.453 240 F N 0.177 120.055 119.950 -0.120 0.000 2.065 240 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 240 F C 2.301 177.984 175.800 -0.195 0.000 1.112 240 F CA 2.119 60.022 58.000 -0.162 0.000 1.212 240 F CB -0.695 38.225 39.000 -0.133 0.000 0.975 240 F HN 0.012 nan 8.300 nan 0.000 0.476 241 L N -0.477 120.780 121.223 0.057 0.000 2.013 241 L HA -0.319 4.021 4.340 -0.000 0.000 0.212 241 L C 2.425 179.258 176.870 -0.061 0.000 1.073 241 L CA 2.033 56.862 54.840 -0.019 0.000 0.753 241 L CB -0.796 41.267 42.059 0.006 0.000 0.890 241 L HN 0.222 nan 8.230 nan 0.000 0.432 242 T N -0.436 114.067 114.554 -0.087 0.000 2.580 242 T HA -0.314 4.035 4.350 -0.000 0.000 0.265 242 T C 1.882 176.436 174.700 -0.243 0.000 1.063 242 T CA 1.572 63.602 62.100 -0.118 0.000 1.170 242 T CB -0.688 68.109 68.868 -0.118 0.000 0.863 242 T HN 0.537 nan 8.240 nan 0.000 0.418 243 A N 1.616 124.133 122.820 -0.504 0.000 1.896 243 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 243 A C 2.275 179.647 177.584 -0.353 0.000 1.206 243 A CA 1.795 53.343 52.037 -0.815 0.000 0.647 243 A CB -1.092 17.328 19.000 -0.966 0.000 0.828 243 A HN 0.378 nan 8.150 nan 0.000 0.455 244 L N -0.161 120.939 121.223 -0.206 0.000 2.127 244 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 244 L C 2.326 179.171 176.870 -0.042 0.000 1.089 244 L CA 2.032 56.817 54.840 -0.093 0.000 0.757 244 L CB -0.811 41.202 42.059 -0.077 0.000 0.899 244 L HN 0.452 nan 8.230 nan 0.000 0.434 245 R N -0.543 119.932 120.500 -0.042 0.000 2.297 245 R HA 0.265 4.605 4.340 -0.000 0.000 0.197 245 R C 0.889 177.173 176.300 -0.027 0.000 0.943 245 R CA 0.411 56.510 56.100 -0.002 0.000 1.038 245 R CB -0.275 30.043 30.300 0.029 0.000 0.957 245 R HN 0.326 nan 8.270 nan 0.000 0.484 246 A N 3.010 125.793 122.820 -0.063 0.000 2.545 246 A HA 0.111 4.431 4.320 -0.000 0.000 0.253 246 A C -1.568 175.979 177.584 -0.061 0.000 1.074 246 A CA -1.097 50.921 52.037 -0.031 0.000 0.760 246 A CB 0.194 19.213 19.000 0.032 0.000 1.005 246 A HN 0.003 nan 8.150 nan 0.000 0.506 247 P HA -0.080 nan 4.420 nan 0.000 0.216 247 P C 0.454 177.698 177.300 -0.094 0.000 1.153 247 P CA 1.264 64.335 63.100 -0.048 0.000 0.844 247 P CB 0.219 31.914 31.700 -0.008 0.000 0.787 248 K N 0.345 120.718 120.400 -0.044 0.000 2.606 248 K HA 0.280 4.600 4.320 -0.000 0.000 0.196 248 K C -2.793 173.810 176.600 0.004 0.000 1.048 248 K CA -2.023 54.240 56.287 -0.039 0.000 1.017 248 K CB 0.700 33.208 32.500 0.013 0.000 1.413 248 K HN -0.041 nan 8.250 nan 0.000 0.568 249 P HA 0.099 nan 4.420 nan 0.000 0.282 249 P C -0.119 177.271 177.300 0.150 0.000 1.274 249 P CA -0.048 63.144 63.100 0.153 0.000 0.770 249 P CB 0.885 32.613 31.700 0.047 0.000 0.867 250 T N 0.736 115.333 114.554 0.072 0.000 2.726 250 T HA 0.057 4.407 4.350 -0.000 0.000 0.294 250 T C 1.149 175.811 174.700 -0.063 0.000 1.013 250 T CA -0.629 61.398 62.100 -0.120 0.000 0.996 250 T CB 0.341 68.957 68.868 -0.419 0.000 1.016 250 T HN 0.132 nan 8.240 nan 0.000 0.529 251 L N -0.325 120.843 121.223 -0.092 0.000 2.141 251 L HA 0.219 4.559 4.340 -0.000 0.000 0.209 251 L C 1.008 177.801 176.870 -0.129 0.000 1.094 251 L CA 1.476 56.274 54.840 -0.070 0.000 0.763 251 L CB -0.545 41.472 42.059 -0.069 0.000 0.908 251 L HN 0.562 nan 8.230 nan 0.000 0.437 252 R N -2.262 118.087 120.500 -0.251 0.000 2.795 252 R HA 0.515 4.855 4.340 -0.000 0.000 0.275 252 R C -1.670 174.326 176.300 -0.507 0.000 0.981 252 R CA -0.619 55.273 56.100 -0.347 0.000 0.917 252 R CB 1.670 31.692 30.300 -0.464 0.000 1.202 252 R HN -0.145 nan 8.270 nan 0.000 0.469 253 Y N 0.698 120.795 120.300 -0.337 0.000 2.524 253 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 253 Y C -0.964 174.794 175.900 -0.237 0.000 1.005 253 Y CA -0.715 57.275 58.100 -0.185 0.000 1.025 253 Y CB 1.703 40.054 38.460 -0.183 0.000 1.275 253 Y HN 0.363 nan 8.280 nan 0.000 0.460 254 F N -0.453 119.522 119.950 0.042 0.000 2.532 254 F HA 0.340 4.867 4.527 -0.000 0.000 0.321 254 F C 1.046 176.855 175.800 0.015 0.000 1.089 254 F CA -1.315 56.689 58.000 0.006 0.000 0.926 254 F CB 1.916 40.919 39.000 0.005 0.000 1.168 254 F HN 0.491 nan 8.300 nan 0.000 0.459 255 T N -2.842 111.824 114.554 0.187 0.000 3.113 255 T HA 0.178 4.527 4.350 -0.000 0.000 0.256 255 T C 0.474 175.248 174.700 0.124 0.000 1.131 255 T CA 0.802 62.968 62.100 0.109 0.000 1.074 255 T CB -0.188 68.713 68.868 0.055 0.000 0.944 255 T HN 0.681 nan 8.240 nan 0.000 0.516 256 T N -0.139 114.523 114.554 0.180 0.000 2.786 256 T HA 0.322 4.672 4.350 -0.000 0.000 0.316 256 T C -1.092 173.655 174.700 0.079 0.000 1.503 256 T CA -0.693 61.480 62.100 0.122 0.000 1.019 256 T CB 1.794 70.745 68.868 0.139 0.000 1.415 256 T HN 0.080 nan 8.240 nan 0.000 0.496 257 E N 1.137 121.330 120.200 -0.012 0.000 2.538 257 E HA 0.174 4.524 4.350 -0.000 0.000 0.207 257 E C 1.589 178.123 176.600 -0.110 0.000 1.002 257 E CA -0.323 56.024 56.400 -0.087 0.000 0.952 257 E CB 0.596 30.218 29.700 -0.130 0.000 1.031 257 E HN 0.462 nan 8.360 nan 0.000 0.476 258 R N 0.528 120.935 120.500 -0.155 0.000 2.096 258 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 258 R C 1.052 177.094 176.300 -0.429 0.000 1.139 258 R CA 1.734 57.597 56.100 -0.394 0.000 0.952 258 R CB -0.113 29.746 30.300 -0.735 0.000 0.854 258 R HN 0.065 nan 8.270 nan 0.000 0.436 259 F N -0.276 119.667 119.950 -0.013 0.000 2.693 259 F HA 0.113 4.640 4.527 -0.000 0.000 0.303 259 F C 1.072 176.848 175.800 -0.040 0.000 1.143 259 F CA -0.327 57.679 58.000 0.010 0.000 1.389 259 F CB 0.080 39.119 39.000 0.064 0.000 1.060 259 F HN -0.002 nan 8.300 nan 0.000 0.535 260 L N 1.167 122.381 121.223 -0.015 0.000 2.131 260 L HA 0.049 4.389 4.340 -0.000 0.000 0.206 260 L C -0.170 176.674 176.870 -0.043 0.000 1.087 260 L CA 1.155 55.932 54.840 -0.105 0.000 0.767 260 L CB -1.997 39.897 42.059 -0.276 0.000 0.917 260 L HN -0.044 nan 8.230 nan 0.000 0.441 261 P HA -0.192 nan 4.420 nan 0.000 0.210 261 P C 2.021 179.349 177.300 0.047 0.000 1.189 261 P CA 1.130 64.228 63.100 -0.003 0.000 0.920 261 P CB -0.008 31.685 31.700 -0.012 0.000 0.782 262 L N -0.668 120.610 121.223 0.093 0.000 2.021 262 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 262 L C 2.713 179.680 176.870 0.161 0.000 1.074 262 L CA 1.565 56.513 54.840 0.179 0.000 0.760 262 L CB -1.780 40.442 42.059 0.272 0.000 0.889 262 L HN -0.095 nan 8.230 nan 0.000 0.433 263 L N -0.809 120.487 121.223 0.122 0.000 1.978 263 L HA -0.352 3.988 4.340 -0.000 0.000 0.218 263 L C 2.760 179.654 176.870 0.039 0.000 1.075 263 L CA 1.862 56.744 54.840 0.069 0.000 0.767 263 L CB -0.265 41.824 42.059 0.050 0.000 0.890 263 L HN 0.319 nan 8.230 nan 0.000 0.434 264 R N -0.756 119.758 120.500 0.023 0.000 2.152 264 R HA -0.231 4.108 4.340 -0.000 0.000 0.232 264 R C 2.097 178.418 176.300 0.034 0.000 1.117 264 R CA 1.744 57.852 56.100 0.014 0.000 0.981 264 R CB -0.472 29.823 30.300 -0.009 0.000 0.870 264 R HN 0.497 nan 8.270 nan 0.000 0.451 265 M N 0.714 120.352 119.600 0.064 0.000 2.066 265 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 265 M C 2.219 178.575 176.300 0.094 0.000 1.074 265 M CA 1.793 57.147 55.300 0.090 0.000 1.114 265 M CB -0.302 32.377 32.600 0.132 0.000 1.306 265 M HN -0.109 nan 8.290 nan 0.000 0.411 266 R N 0.398 120.960 120.500 0.103 0.000 2.143 266 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 266 R C 2.029 178.338 176.300 0.015 0.000 1.126 266 R CA 2.723 58.841 56.100 0.029 0.000 0.927 266 R CB -1.074 29.162 30.300 -0.108 0.000 0.860 266 R HN 0.639 nan 8.270 nan 0.000 0.433 267 L N 0.575 121.802 121.223 0.006 0.000 2.642 267 L HA -0.125 4.215 4.340 -0.000 0.000 0.236 267 L C 1.600 178.480 176.870 0.017 0.000 1.169 267 L CA 0.670 55.513 54.840 0.006 0.000 0.851 267 L CB -0.396 41.665 42.059 0.003 0.000 0.968 267 L HN 0.353 nan 8.230 nan 0.000 0.453 268 D N -0.290 120.128 120.400 0.029 0.000 2.338 268 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 268 D C 0.261 176.581 176.300 0.033 0.000 0.997 268 D CA 0.540 54.557 54.000 0.029 0.000 0.880 268 D CB 0.428 41.248 40.800 0.033 0.000 0.980 268 D HN 0.261 nan 8.370 nan 0.000 0.509 269 D N 0.060 120.486 120.400 0.044 0.000 2.408 269 D HA 0.193 4.833 4.640 -0.000 0.000 0.261 269 D C -1.604 174.722 176.300 0.043 0.000 1.190 269 D CA -1.671 52.355 54.000 0.045 0.000 0.910 269 D CB 1.593 42.428 40.800 0.058 0.000 1.097 269 D HN -0.157 nan 8.370 nan 0.000 0.522 270 P HA -0.248 nan 4.420 nan 0.000 0.217 270 P C 1.305 178.622 177.300 0.029 0.000 1.148 270 P CA 0.907 64.022 63.100 0.025 0.000 0.834 270 P CB 0.094 31.805 31.700 0.019 0.000 0.783 271 S N -1.048 114.672 115.700 0.032 0.000 2.595 271 S HA 0.103 4.573 4.470 -0.000 0.000 0.235 271 S C 1.776 176.404 174.600 0.046 0.000 0.974 271 S CA 1.050 59.270 58.200 0.033 0.000 0.942 271 S CB -1.495 61.722 63.200 0.028 0.000 0.766 271 S HN 0.375 nan 8.310 nan 0.000 0.536 272 G N 0.682 109.521 108.800 0.064 0.000 2.212 272 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.266 272 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.266 272 G C 1.173 176.148 174.900 0.124 0.000 0.978 272 G CA 1.061 46.219 45.100 0.097 0.000 0.632 272 G HN 1.126 nan 8.290 nan 0.000 0.537 273 S N 0.711 116.463 115.700 0.088 0.000 2.344 273 S HA -0.155 4.314 4.470 -0.000 0.000 0.217 273 S C 1.758 176.415 174.600 0.095 0.000 1.033 273 S CA 1.607 59.853 58.200 0.077 0.000 1.017 273 S CB -0.886 62.343 63.200 0.049 0.000 0.941 273 S HN 0.726 nan 8.310 nan 0.000 0.430 274 N N 0.839 119.598 118.700 0.097 0.000 2.036 274 N HA -0.254 4.486 4.740 -0.000 0.000 0.199 274 N C 1.719 177.303 175.510 0.124 0.000 1.036 274 N CA 1.927 55.036 53.050 0.099 0.000 0.870 274 N CB -0.482 38.062 38.487 0.095 0.000 1.055 274 N HN 0.422 nan 8.380 nan 0.000 0.436 275 Y N 2.441 122.776 120.300 0.059 0.000 2.040 275 Y HA -0.286 4.264 4.550 -0.000 0.000 0.275 275 Y C 2.381 178.332 175.900 0.085 0.000 1.171 275 Y CA 1.359 59.503 58.100 0.073 0.000 1.123 275 Y CB -0.741 37.766 38.460 0.078 0.000 0.963 275 Y HN -0.165 nan 8.280 nan 0.000 0.493 276 V N -0.390 119.623 119.914 0.164 0.000 2.282 276 V HA -0.417 3.703 4.120 -0.000 0.000 0.249 276 V C 2.274 178.367 176.094 -0.002 0.000 1.057 276 V CA 2.518 64.852 62.300 0.057 0.000 1.032 276 V CB -1.405 30.477 31.823 0.098 0.000 0.645 276 V HN 0.515 nan 8.190 nan 0.000 0.447 277 T N 0.307 114.877 114.554 0.028 0.000 2.614 277 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 277 T C 2.124 176.838 174.700 0.025 0.000 1.055 277 T CA 1.807 63.940 62.100 0.054 0.000 1.162 277 T CB -0.685 68.213 68.868 0.050 0.000 0.863 277 T HN 0.587 nan 8.240 nan 0.000 0.414 278 A N 1.476 124.278 122.820 -0.029 0.000 1.894 278 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 278 A C 2.313 179.825 177.584 -0.120 0.000 1.237 278 A CA 2.706 54.706 52.037 -0.062 0.000 0.660 278 A CB -0.924 18.042 19.000 -0.057 0.000 0.835 278 A HN 0.465 nan 8.150 nan 0.000 0.461 279 M N -1.749 117.667 119.600 -0.306 0.000 2.086 279 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 279 M C 1.995 178.257 176.300 -0.063 0.000 1.067 279 M CA 2.577 57.697 55.300 -0.300 0.000 1.116 279 M CB -0.642 31.591 32.600 -0.611 0.000 1.348 279 M HN 0.649 nan 8.290 nan 0.000 0.407 280 H N 0.109 119.155 119.070 -0.040 0.000 2.319 280 H HA -0.225 4.331 4.556 -0.000 0.000 0.297 280 H C 2.100 177.538 175.328 0.183 0.000 1.097 280 H CA 2.802 58.938 56.048 0.147 0.000 1.285 280 H CB -0.301 29.538 29.762 0.128 0.000 1.368 280 H HN 0.495 nan 8.280 nan 0.000 0.495 281 R N 0.225 120.742 120.500 0.027 0.000 2.103 281 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 281 R C 2.093 178.361 176.300 -0.053 0.000 1.132 281 R CA 2.036 58.127 56.100 -0.016 0.000 0.925 281 R CB -0.399 29.920 30.300 0.032 0.000 0.842 281 R HN 0.255 nan 8.270 nan 0.000 0.430 282 E N -0.005 120.163 120.200 -0.054 0.000 2.147 282 E HA -0.145 4.204 4.350 -0.000 0.000 0.199 282 E C 1.872 178.411 176.600 -0.101 0.000 1.005 282 E CA 1.508 57.873 56.400 -0.059 0.000 0.810 282 E CB -0.124 29.549 29.700 -0.045 0.000 0.736 282 E HN 0.307 nan 8.360 nan 0.000 0.460 283 V N -0.965 118.831 119.914 -0.197 0.000 2.825 283 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 283 V C 0.757 176.551 176.094 -0.500 0.000 1.068 283 V CA 0.906 62.977 62.300 -0.382 0.000 1.088 283 V CB -0.128 31.369 31.823 -0.544 0.000 0.733 283 V HN 0.153 nan 8.190 nan 0.000 0.468 284 F N 0.119 119.993 119.950 -0.125 0.000 2.668 284 F HA 0.569 5.096 4.527 -0.000 0.000 0.301 284 F C 1.737 177.467 175.800 -0.115 0.000 1.106 284 F CA 0.001 57.917 58.000 -0.139 0.000 1.289 284 F CB -0.432 38.401 39.000 -0.278 0.000 1.006 284 F HN 0.164 nan 8.300 nan 0.000 0.535 285 G N 0.474 109.289 108.800 0.025 0.000 2.700 285 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.350 285 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.350 285 G C 0.563 175.487 174.900 0.041 0.000 1.250 285 G CA 0.725 45.840 45.100 0.024 0.000 0.978 285 G HN 0.319 nan 8.290 nan 0.000 0.551 286 D N 0.000 120.432 120.400 0.054 0.000 6.856 286 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 286 D CA 0.000 54.035 54.000 0.059 0.000 0.868 286 D CB 0.000 40.837 40.800 0.061 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683