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 3e4b_1_C DATA FIRST_RESID 16 DATA SEQUENCE RGDTVTAQQN YQQLAELGYS EAQVGLADIQ XXXXXXXXIK QAEATYRAAA DATA SEQUENCE DTSPRAQARL GRLLAAKPGA TEAEHHEAES LLKKAFANGE GNTLIPLAML DATA SEQUENCE YLQYPHSFPN VNAQQQISQW QAAGYPEAGL AQVLLYRTQG TYDQHLDDVE DATA SEQUENCE RIcKAALNTT DIcYVELATV YQKKQQPEQQ AELLKQMEAG VSRGTVTAQR DATA SEQUENCE VDSVARVLGD ATLGTPDEKT AQALLEKIAP GYPASWVSLA QLLYDFPELG DATA SEQUENCE DVEQMMKYLD NGRAADQPRA ELLLGKLYYE GKWVPADAKA AEAHFEKAVG DATA SEQUENCE REVAADYYLG QIYRRGYLGK VYPQKALDHL LTAARNGQNS ADFAIAQLFS DATA SEQUENCE QGKGTKPDPL NAYVFSQLAK AQDTPEANDL ATQLEAXXXX XXXAEGQRLV DATA SEQUENCE QQELAARGTX XXSTLQLHAL QEE 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.356 176.300 0.093 0.000 0.893 16 R CA 0.000 56.153 56.100 0.088 0.000 0.921 16 R CB 0.000 30.328 30.300 0.047 0.000 0.687 17 G N 0.585 109.444 108.800 0.097 0.000 2.492 17 G HA2 0.056 4.016 3.960 -0.001 0.000 0.214 17 G HA3 0.056 4.016 3.960 -0.001 0.000 0.214 17 G C 0.898 175.854 174.900 0.094 0.000 1.147 17 G CA 1.144 46.292 45.100 0.080 0.000 0.809 17 G HN 0.483 nan 8.290 nan 0.000 0.533 18 D N 0.379 120.870 120.400 0.150 0.000 2.219 18 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 18 D C 2.499 178.881 176.300 0.137 0.000 0.970 18 D CA 1.131 55.213 54.000 0.137 0.000 0.851 18 D CB -0.050 40.915 40.800 0.275 0.000 0.943 18 D HN 0.185 nan 8.370 nan 0.000 0.488 19 T N -0.217 114.480 114.554 0.239 0.000 2.777 19 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 19 T C 2.161 176.930 174.700 0.114 0.000 1.040 19 T CA 0.520 62.769 62.100 0.249 0.000 1.141 19 T CB -0.229 68.765 68.868 0.210 0.000 0.868 19 T HN -0.008 nan 8.240 nan 0.000 0.444 20 V N 1.650 121.609 119.914 0.076 0.000 2.261 20 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 20 V C 2.815 178.911 176.094 0.003 0.000 1.047 20 V CA 2.045 64.370 62.300 0.042 0.000 1.015 20 V CB -1.188 30.656 31.823 0.034 0.000 0.642 20 V HN 0.500 nan 8.190 nan 0.000 0.446 21 T N 0.482 115.023 114.554 -0.021 0.000 2.720 21 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 21 T C 2.042 176.654 174.700 -0.147 0.000 1.037 21 T CA 1.756 63.813 62.100 -0.072 0.000 1.144 21 T CB -0.486 68.335 68.868 -0.078 0.000 0.864 21 T HN 0.577 nan 8.240 nan 0.000 0.444 22 A N 1.291 123.989 122.820 -0.203 0.000 1.902 22 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 22 A C 2.385 179.804 177.584 -0.274 0.000 1.181 22 A CA 1.219 53.037 52.037 -0.364 0.000 0.623 22 A CB -0.492 18.254 19.000 -0.424 0.000 0.818 22 A HN 0.314 nan 8.150 nan 0.000 0.443 23 Q N -0.385 119.390 119.800 -0.042 0.000 2.119 23 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 23 Q C 2.143 178.175 176.000 0.053 0.000 0.972 23 Q CA 1.606 57.469 55.803 0.099 0.000 0.847 23 Q CB -0.418 28.388 28.738 0.113 0.000 0.903 23 Q HN 0.829 nan 8.270 nan 0.000 0.433 24 Q N 0.153 119.945 119.800 -0.013 0.000 2.050 24 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 24 Q C 1.956 177.931 176.000 -0.041 0.000 0.980 24 Q CA 0.919 56.710 55.803 -0.021 0.000 0.840 24 Q CB -0.041 28.675 28.738 -0.036 0.000 0.898 24 Q HN 0.353 nan 8.270 nan 0.000 0.424 25 N N -0.272 118.361 118.700 -0.112 0.000 2.061 25 N HA -0.183 4.557 4.740 -0.001 0.000 0.193 25 N C 1.651 177.113 175.510 -0.079 0.000 1.030 25 N CA 1.357 54.312 53.050 -0.158 0.000 0.856 25 N CB -0.203 38.106 38.487 -0.296 0.000 1.023 25 N HN 0.273 nan 8.380 nan 0.000 0.424 26 Y N 1.312 121.563 120.300 -0.082 0.000 2.181 26 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 26 Y C 2.649 178.518 175.900 -0.053 0.000 1.146 26 Y CA 1.026 59.085 58.100 -0.068 0.000 1.164 26 Y CB -0.799 37.639 38.460 -0.036 0.000 0.982 26 Y HN 0.133 nan 8.280 nan 0.000 0.515 27 Q N 0.490 120.367 119.800 0.127 0.000 2.084 27 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 27 Q C 2.014 178.030 176.000 0.027 0.000 0.978 27 Q CA 1.888 57.727 55.803 0.061 0.000 0.844 27 Q CB -0.288 28.473 28.738 0.040 0.000 0.898 27 Q HN 0.551 nan 8.270 nan 0.000 0.426 28 Q N -0.408 119.390 119.800 -0.003 0.000 2.020 28 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 28 Q C 2.231 178.207 176.000 -0.040 0.000 0.982 28 Q CA 1.638 57.422 55.803 -0.031 0.000 0.838 28 Q CB -0.221 28.479 28.738 -0.063 0.000 0.899 28 Q HN 0.389 nan 8.270 nan 0.000 0.423 29 L N 0.273 121.444 121.223 -0.087 0.000 2.042 29 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 29 L C 2.540 179.434 176.870 0.041 0.000 1.076 29 L CA 1.100 55.834 54.840 -0.177 0.000 0.749 29 L CB -0.655 41.198 42.059 -0.343 0.000 0.893 29 L HN 0.211 nan 8.230 nan 0.000 0.432 30 A N -0.353 122.504 122.820 0.062 0.000 1.930 30 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 30 A C 2.198 179.831 177.584 0.082 0.000 1.175 30 A CA 1.452 53.542 52.037 0.088 0.000 0.627 30 A CB -0.377 18.657 19.000 0.056 0.000 0.815 30 A HN 0.433 nan 8.150 nan 0.000 0.443 31 E N -0.373 119.861 120.200 0.057 0.000 2.106 31 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 31 E C 1.784 178.423 176.600 0.066 0.000 0.984 31 E CA 0.791 57.221 56.400 0.049 0.000 0.806 31 E CB -0.201 29.516 29.700 0.027 0.000 0.750 31 E HN 0.610 nan 8.360 nan 0.000 0.458 32 L N -0.920 120.358 121.223 0.091 0.000 2.275 32 L HA -0.070 4.270 4.340 -0.001 0.000 0.215 32 L C 1.599 178.556 176.870 0.146 0.000 1.119 32 L CA 0.992 55.908 54.840 0.127 0.000 0.790 32 L CB 0.073 42.252 42.059 0.201 0.000 0.919 32 L HN 0.415 nan 8.230 nan 0.000 0.443 33 G N -2.778 106.120 108.800 0.163 0.000 2.205 33 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.180 33 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.180 33 G C -0.038 174.930 174.900 0.114 0.000 1.004 33 G CA -0.678 44.484 45.100 0.102 0.000 0.670 33 G HN 0.068 nan 8.290 nan 0.000 0.496 34 Y N 2.777 123.089 120.300 0.020 0.000 2.712 34 Y HA 0.355 4.905 4.550 -0.001 0.000 0.333 34 Y C 1.572 177.481 175.900 0.015 0.000 1.225 34 Y CA 0.762 58.876 58.100 0.022 0.000 1.499 34 Y CB 0.706 39.186 38.460 0.033 0.000 1.288 34 Y HN 0.416 nan 8.280 nan 0.000 0.575 35 S N 1.428 117.199 115.700 0.118 0.000 2.681 35 S HA 0.175 4.645 4.470 -0.001 0.000 0.270 35 S C 1.043 175.686 174.600 0.072 0.000 1.209 35 S CA -0.594 57.647 58.200 0.067 0.000 0.988 35 S CB 1.087 64.300 63.200 0.021 0.000 1.006 35 S HN 0.787 nan 8.310 nan 0.000 0.558 36 E N 0.622 120.840 120.200 0.029 0.000 2.058 36 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 36 E C 2.338 178.945 176.600 0.012 0.000 0.997 36 E CA 1.405 57.805 56.400 -0.000 0.000 0.801 36 E CB -0.521 29.166 29.700 -0.021 0.000 0.746 36 E HN 0.791 nan 8.360 nan 0.000 0.450 37 A N 1.027 123.855 122.820 0.014 0.000 1.902 37 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 37 A C 1.954 179.560 177.584 0.036 0.000 1.181 37 A CA 1.445 53.489 52.037 0.011 0.000 0.623 37 A CB -0.481 18.519 19.000 -0.000 0.000 0.818 37 A HN 0.217 nan 8.150 nan 0.000 0.443 38 Q N -0.487 119.356 119.800 0.072 0.000 2.500 38 Q HA -0.014 4.326 4.340 -0.001 0.000 0.213 38 Q C 1.385 177.511 176.000 0.209 0.000 0.974 38 Q CA 1.221 57.105 55.803 0.135 0.000 0.918 38 Q CB -0.139 28.678 28.738 0.132 0.000 0.980 38 Q HN 0.752 nan 8.270 nan 0.000 0.505 39 V N -5.714 114.293 119.914 0.155 0.000 3.477 39 V HA 0.525 4.645 4.120 -0.001 0.000 0.297 39 V C 0.945 177.120 176.094 0.135 0.000 1.433 39 V CA 0.318 62.713 62.300 0.158 0.000 1.052 39 V CB 0.257 32.196 31.823 0.194 0.000 0.895 39 V HN 0.238 nan 8.190 nan 0.000 0.438 40 G N 1.282 110.120 108.800 0.064 0.000 2.143 40 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.249 40 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.249 40 G C 0.399 175.306 174.900 0.012 0.000 0.981 40 G CA 0.608 45.725 45.100 0.028 0.000 0.665 40 G HN 0.570 nan 8.290 nan 0.000 0.528 41 L N 0.201 121.413 121.223 -0.019 0.000 2.607 41 L HA 0.523 4.863 4.340 -0.001 0.000 0.228 41 L C 1.720 178.555 176.870 -0.059 0.000 1.123 41 L CA 0.391 55.187 54.840 -0.074 0.000 0.890 41 L CB 0.161 42.098 42.059 -0.203 0.000 1.103 41 L HN 0.461 nan 8.230 nan 0.000 0.468 42 A N 0.023 122.820 122.820 -0.039 0.000 2.354 42 A HA 0.290 4.610 4.320 -0.001 0.000 0.269 42 A C 0.160 177.722 177.584 -0.037 0.000 1.109 42 A CA -0.062 51.955 52.037 -0.034 0.000 0.800 42 A CB 0.318 19.304 19.000 -0.023 0.000 1.045 42 A HN 0.373 nan 8.150 nan 0.000 0.489 43 D N -0.627 119.754 120.400 -0.032 0.000 3.026 43 D HA -0.133 4.506 4.640 -0.001 0.000 0.248 43 D C -0.514 175.755 176.300 -0.051 0.000 1.100 43 D CA 1.662 55.641 54.000 -0.034 0.000 0.855 43 D CB -1.738 39.040 40.800 -0.037 0.000 1.011 43 D HN 1.048 nan 8.370 nan 0.000 0.423 44 I N -3.847 116.702 120.570 -0.035 0.000 2.771 44 I HA 0.730 4.900 4.170 -0.001 0.000 0.291 44 I C -0.328 175.794 176.117 0.008 0.000 1.527 44 I CA -0.766 60.514 61.300 -0.033 0.000 1.024 44 I CB 1.093 39.064 38.000 -0.049 0.000 1.388 44 I HN 0.222 nan 8.210 nan 0.000 0.447 55 K N 0.872 121.275 120.400 0.004 0.000 2.418 55 K HA 0.071 4.390 4.320 -0.001 0.000 0.195 55 K C 1.781 178.380 176.600 -0.001 0.000 1.035 55 K CA 1.585 57.875 56.287 0.005 0.000 1.003 55 K CB 0.299 32.798 32.500 -0.001 0.000 0.793 55 K HN 0.637 nan 8.250 nan 0.000 0.494 56 Q N 0.573 120.364 119.800 -0.015 0.000 2.020 56 Q HA 0.002 4.342 4.340 -0.001 0.000 0.198 56 Q C 2.221 178.179 176.000 -0.070 0.000 0.974 56 Q CA 1.557 57.337 55.803 -0.038 0.000 0.829 56 Q CB -1.050 27.660 28.738 -0.046 0.000 0.894 56 Q HN 0.516 nan 8.270 nan 0.000 0.433 57 A N 1.381 124.153 122.820 -0.079 0.000 1.903 57 A HA -0.318 4.002 4.320 -0.001 0.000 0.219 57 A C 2.099 179.650 177.584 -0.055 0.000 1.191 57 A CA 1.986 53.920 52.037 -0.172 0.000 0.638 57 A CB -0.572 18.412 19.000 -0.025 0.000 0.823 57 A HN 0.765 nan 8.150 nan 0.000 0.451 58 E N -0.448 119.801 120.200 0.082 0.000 2.077 58 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 58 E C 2.369 179.017 176.600 0.080 0.000 0.989 58 E CA 0.941 57.425 56.400 0.140 0.000 0.800 58 E CB -0.337 29.415 29.700 0.086 0.000 0.746 58 E HN 0.640 nan 8.360 nan 0.000 0.452 59 A N 1.001 123.832 122.820 0.018 0.000 1.902 59 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 59 A C 2.353 179.928 177.584 -0.015 0.000 1.181 59 A CA 2.113 54.151 52.037 0.002 0.000 0.623 59 A CB -1.007 17.985 19.000 -0.014 0.000 0.818 59 A HN 0.305 nan 8.150 nan 0.000 0.443 60 T N -1.822 112.683 114.554 -0.081 0.000 2.564 60 T HA -0.192 4.157 4.350 -0.001 0.000 0.259 60 T C 1.736 176.411 174.700 -0.042 0.000 1.087 60 T CA 1.862 63.887 62.100 -0.126 0.000 1.184 60 T CB -0.555 68.144 68.868 -0.282 0.000 0.864 60 T HN 0.454 nan 8.240 nan 0.000 0.403 61 Y N 1.637 121.939 120.300 0.004 0.000 2.133 61 Y HA -0.184 4.366 4.550 -0.001 0.000 0.279 61 Y C 2.825 178.729 175.900 0.007 0.000 1.209 61 Y CA 1.857 59.960 58.100 0.005 0.000 1.152 61 Y CB -0.770 37.694 38.460 0.006 0.000 0.961 61 Y HN 0.266 nan 8.280 nan 0.000 0.512 62 R N 0.104 120.707 120.500 0.172 0.000 2.075 62 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 62 R C 2.171 178.512 176.300 0.068 0.000 1.126 62 R CA 1.180 57.341 56.100 0.101 0.000 0.963 62 R CB -0.366 29.979 30.300 0.075 0.000 0.858 62 R HN 0.296 nan 8.270 nan 0.000 0.435 63 A N -0.323 122.528 122.820 0.052 0.000 2.208 63 A HA 0.161 4.481 4.320 -0.001 0.000 0.209 63 A C 1.810 179.417 177.584 0.038 0.000 1.161 63 A CA 0.967 53.025 52.037 0.035 0.000 0.782 63 A CB -0.048 18.964 19.000 0.019 0.000 0.816 63 A HN 0.472 nan 8.150 nan 0.000 0.477 64 A N -0.795 122.060 122.820 0.057 0.000 2.169 64 A HA 0.520 4.839 4.320 -0.001 0.000 0.210 64 A C 2.206 179.825 177.584 0.059 0.000 1.168 64 A CA 1.068 53.140 52.037 0.058 0.000 0.813 64 A CB -0.533 18.515 19.000 0.079 0.000 0.861 64 A HN 0.796 nan 8.150 nan 0.000 0.481 65 A N 0.988 123.847 122.820 0.065 0.000 1.903 65 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 65 A C 1.702 179.307 177.584 0.034 0.000 1.191 65 A CA 2.001 54.068 52.037 0.050 0.000 0.638 65 A CB -0.582 18.448 19.000 0.050 0.000 0.823 65 A HN 0.512 nan 8.150 nan 0.000 0.451 66 D N -1.351 119.067 120.400 0.031 0.000 2.224 66 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 66 D C 1.792 178.103 176.300 0.019 0.000 0.965 66 D CA 1.598 55.612 54.000 0.023 0.000 0.852 66 D CB -0.316 40.497 40.800 0.022 0.000 0.947 66 D HN 0.413 nan 8.370 nan 0.000 0.494 67 T N 0.243 114.810 114.554 0.022 0.000 2.896 67 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 67 T C 1.089 175.800 174.700 0.018 0.000 1.050 67 T CA 0.737 62.848 62.100 0.018 0.000 1.140 67 T CB 0.149 69.028 68.868 0.019 0.000 0.877 67 T HN 0.134 nan 8.240 nan 0.000 0.457 68 S N 0.636 116.350 115.700 0.024 0.000 2.774 68 S HA 0.441 4.910 4.470 -0.001 0.000 0.297 68 S C -2.604 172.006 174.600 0.017 0.000 1.143 68 S CA -1.391 56.822 58.200 0.021 0.000 1.090 68 S CB 2.210 65.428 63.200 0.030 0.000 1.019 68 S HN -0.132 nan 8.310 nan 0.000 0.482 69 P HA -0.177 nan 4.420 nan 0.000 0.217 69 P C 1.599 178.893 177.300 -0.010 0.000 1.151 69 P CA 0.967 64.065 63.100 -0.003 0.000 0.849 69 P CB 0.100 31.793 31.700 -0.012 0.000 0.787 70 R N -0.151 120.345 120.500 -0.007 0.000 2.091 70 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 70 R C 1.991 178.273 176.300 -0.030 0.000 1.136 70 R CA 1.795 57.885 56.100 -0.017 0.000 0.959 70 R CB -0.775 29.524 30.300 -0.001 0.000 0.856 70 R HN 0.094 nan 8.270 nan 0.000 0.437 71 A N 0.198 123.023 122.820 0.008 0.000 2.014 71 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 71 A C 1.993 179.558 177.584 -0.031 0.000 1.163 71 A CA 1.098 53.152 52.037 0.027 0.000 0.652 71 A CB -0.315 18.766 19.000 0.136 0.000 0.808 71 A HN 0.515 nan 8.150 nan 0.000 0.449 72 Q N -0.606 119.184 119.800 -0.016 0.000 2.049 72 Q HA -0.025 4.315 4.340 -0.001 0.000 0.198 72 Q C 2.249 178.218 176.000 -0.052 0.000 0.971 72 Q CA 1.270 57.063 55.803 -0.016 0.000 0.833 72 Q CB -0.301 28.438 28.738 0.002 0.000 0.896 72 Q HN 0.604 nan 8.270 nan 0.000 0.434 73 A N 0.987 123.770 122.820 -0.062 0.000 1.877 73 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 73 A C 2.056 179.567 177.584 -0.123 0.000 1.186 73 A CA 1.665 53.657 52.037 -0.075 0.000 0.620 73 A CB -0.625 18.337 19.000 -0.063 0.000 0.822 73 A HN 0.371 nan 8.150 nan 0.000 0.443 74 R N -0.922 119.460 120.500 -0.196 0.000 2.070 74 R HA -0.124 4.215 4.340 -0.001 0.000 0.233 74 R C 2.103 178.197 176.300 -0.342 0.000 1.137 74 R CA 1.708 57.617 56.100 -0.318 0.000 0.945 74 R CB -0.468 29.509 30.300 -0.538 0.000 0.845 74 R HN 0.425 nan 8.270 nan 0.000 0.430 75 L N 0.566 121.580 121.223 -0.349 0.000 2.042 75 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 75 L C 2.135 178.956 176.870 -0.082 0.000 1.076 75 L CA 2.399 57.128 54.840 -0.186 0.000 0.749 75 L CB -1.028 41.004 42.059 -0.046 0.000 0.893 75 L HN 0.338 nan 8.230 nan 0.000 0.432 76 G N -0.892 107.867 108.800 -0.068 0.000 2.446 76 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 76 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 76 G C 1.751 176.631 174.900 -0.033 0.000 1.168 76 G CA 0.821 45.902 45.100 -0.031 0.000 0.771 76 G HN 0.405 nan 8.290 nan 0.000 0.551 77 R N -0.421 120.041 120.500 -0.063 0.000 2.075 77 R HA 0.107 4.446 4.340 -0.001 0.000 0.232 77 R C 2.588 178.877 176.300 -0.018 0.000 1.126 77 R CA 0.941 57.014 56.100 -0.046 0.000 0.963 77 R CB -0.550 29.710 30.300 -0.066 0.000 0.858 77 R HN 0.373 nan 8.270 nan 0.000 0.435 78 L N 1.062 122.259 121.223 -0.043 0.000 1.994 78 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 78 L C 2.062 178.950 176.870 0.031 0.000 1.071 78 L CA 1.478 56.311 54.840 -0.010 0.000 0.745 78 L CB -0.143 41.898 42.059 -0.029 0.000 0.892 78 L HN 0.202 nan 8.230 nan 0.000 0.431 79 L N -0.601 120.641 121.223 0.033 0.000 2.376 79 L HA -0.108 4.232 4.340 -0.001 0.000 0.219 79 L C 2.633 179.572 176.870 0.115 0.000 1.133 79 L CA 0.642 55.515 54.840 0.055 0.000 0.816 79 L CB -0.694 41.392 42.059 0.046 0.000 0.933 79 L HN 0.329 nan 8.230 nan 0.000 0.449 80 A N 0.036 122.927 122.820 0.118 0.000 1.930 80 A HA 0.056 4.376 4.320 -0.001 0.000 0.215 80 A C 2.423 180.144 177.584 0.229 0.000 1.176 80 A CA 1.379 53.517 52.037 0.170 0.000 0.632 80 A CB -0.320 18.729 19.000 0.083 0.000 0.819 80 A HN 0.343 nan 8.150 nan 0.000 0.445 81 A N -0.757 122.177 122.820 0.190 0.000 2.095 81 A HA 0.199 4.518 4.320 -0.001 0.000 0.212 81 A C 1.227 178.949 177.584 0.230 0.000 1.162 81 A CA 0.331 52.522 52.037 0.257 0.000 0.753 81 A CB -0.264 18.850 19.000 0.191 0.000 0.840 81 A HN 0.389 nan 8.150 nan 0.000 0.468 82 K N 1.639 122.126 120.400 0.145 0.000 2.473 82 K HA 0.058 4.378 4.320 -0.001 0.000 0.277 82 K C -2.544 174.118 176.600 0.103 0.000 1.052 82 K CA -1.060 55.285 56.287 0.096 0.000 1.114 82 K CB 0.166 32.693 32.500 0.046 0.000 0.869 82 K HN 0.107 nan 8.250 nan 0.000 0.481 83 P HA 0.047 nan 4.420 nan 0.000 0.268 83 P C 0.303 177.626 177.300 0.038 0.000 1.205 83 P CA 0.445 63.609 63.100 0.106 0.000 0.771 83 P CB 0.951 32.710 31.700 0.099 0.000 0.858 84 G N 1.519 110.330 108.800 0.018 0.000 2.179 84 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 84 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 84 G C 0.521 175.345 174.900 -0.127 0.000 0.977 84 G CA 0.014 45.091 45.100 -0.038 0.000 0.641 84 G HN 0.864 nan 8.290 nan 0.000 0.533 85 A N 0.669 123.374 122.820 -0.192 0.000 2.587 85 A HA 0.512 4.832 4.320 -0.001 0.000 0.233 85 A C 1.256 178.537 177.584 -0.506 0.000 1.049 85 A CA 1.666 53.488 52.037 -0.358 0.000 0.754 85 A CB -0.020 18.689 19.000 -0.485 0.000 0.977 85 A HN 1.984 nan 8.150 nan 0.000 0.509 86 T N -0.489 113.815 114.554 -0.418 0.000 2.770 86 T HA 0.304 4.653 4.350 -0.001 0.000 0.281 86 T C 0.946 175.325 174.700 -0.535 0.000 0.981 86 T CA 0.449 62.327 62.100 -0.370 0.000 0.955 86 T CB 0.812 69.542 68.868 -0.230 0.000 1.060 86 T HN 0.712 nan 8.240 nan 0.000 0.531 87 E N 0.172 120.128 120.200 -0.407 0.000 2.072 87 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 87 E C 2.381 178.560 176.600 -0.702 0.000 0.985 87 E CA 1.070 57.162 56.400 -0.514 0.000 0.801 87 E CB -0.671 28.812 29.700 -0.361 0.000 0.750 87 E HN 0.768 nan 8.360 nan 0.000 0.452 88 A N 1.185 123.757 122.820 -0.414 0.000 1.873 88 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 88 A C 1.962 179.434 177.584 -0.188 0.000 1.193 88 A CA 2.094 53.981 52.037 -0.249 0.000 0.629 88 A CB -0.726 18.201 19.000 -0.122 0.000 0.826 88 A HN 0.365 nan 8.150 nan 0.000 0.447 89 E N -1.289 118.790 120.200 -0.202 0.000 2.110 89 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 89 E C 1.872 178.455 176.600 -0.028 0.000 0.988 89 E CA 1.248 57.578 56.400 -0.117 0.000 0.804 89 E CB -0.343 29.262 29.700 -0.159 0.000 0.745 89 E HN 0.860 nan 8.360 nan 0.000 0.458 90 H N -0.478 118.493 119.070 -0.165 0.000 2.353 90 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 90 H C 1.910 177.349 175.328 0.184 0.000 1.090 90 H CA 1.316 57.338 56.048 -0.042 0.000 1.327 90 H CB -0.007 29.633 29.762 -0.203 0.000 1.383 90 H HN 0.343 nan 8.280 nan 0.000 0.508 91 H N -0.391 118.780 119.070 0.170 0.000 2.423 91 H HA -0.094 4.462 4.556 -0.001 0.000 0.297 91 H C 2.219 177.656 175.328 0.183 0.000 1.075 91 H CA 0.711 56.875 56.048 0.193 0.000 1.342 91 H CB 0.273 30.075 29.762 0.067 0.000 1.395 91 H HN 0.448 nan 8.280 nan 0.000 0.530 92 E N 1.027 121.358 120.200 0.217 0.000 2.107 92 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 92 E C 2.392 179.074 176.600 0.138 0.000 0.982 92 E CA 0.645 57.132 56.400 0.146 0.000 0.809 92 E CB 0.020 29.770 29.700 0.083 0.000 0.756 92 E HN 0.457 nan 8.360 nan 0.000 0.459 93 A N 1.514 124.426 122.820 0.153 0.000 1.877 93 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 93 A C 2.068 179.711 177.584 0.099 0.000 1.186 93 A CA 1.763 53.870 52.037 0.117 0.000 0.620 93 A CB -0.652 18.434 19.000 0.142 0.000 0.822 93 A HN 0.458 nan 8.150 nan 0.000 0.443 94 E N -0.232 120.073 120.200 0.175 0.000 2.058 94 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 94 E C 2.188 178.850 176.600 0.104 0.000 0.997 94 E CA 1.641 58.103 56.400 0.104 0.000 0.801 94 E CB -0.260 29.609 29.700 0.281 0.000 0.746 94 E HN 0.543 nan 8.360 nan 0.000 0.450 95 S N -0.229 115.560 115.700 0.148 0.000 2.382 95 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 95 S C 2.049 176.696 174.600 0.080 0.000 1.027 95 S CA 1.006 59.277 58.200 0.118 0.000 0.991 95 S CB -0.238 63.035 63.200 0.122 0.000 0.823 95 S HN 0.340 nan 8.310 nan 0.000 0.469 96 L N 0.753 122.016 121.223 0.065 0.000 2.056 96 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 96 L C 2.436 179.318 176.870 0.021 0.000 1.078 96 L CA 0.935 55.798 54.840 0.039 0.000 0.749 96 L CB -0.484 41.592 42.059 0.028 0.000 0.901 96 L HN 0.319 nan 8.230 nan 0.000 0.433 97 L N -0.413 120.811 121.223 0.003 0.000 2.027 97 L HA -0.196 4.143 4.340 -0.001 0.000 0.206 97 L C 2.631 179.510 176.870 0.014 0.000 1.074 97 L CA 1.360 56.180 54.840 -0.033 0.000 0.745 97 L CB -0.527 41.467 42.059 -0.110 0.000 0.898 97 L HN 0.165 nan 8.230 nan 0.000 0.433 98 K N 0.297 120.723 120.400 0.044 0.000 2.074 98 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 98 K C 2.146 178.827 176.600 0.135 0.000 1.048 98 K CA 1.547 57.906 56.287 0.121 0.000 0.926 98 K CB -0.117 32.467 32.500 0.140 0.000 0.713 98 K HN 0.284 nan 8.250 nan 0.000 0.444 99 K N 0.388 120.837 120.400 0.082 0.000 2.001 99 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 99 K C 2.298 178.918 176.600 0.034 0.000 1.048 99 K CA 1.165 57.484 56.287 0.053 0.000 0.932 99 K CB -0.207 32.318 32.500 0.042 0.000 0.715 99 K HN 0.108 nan 8.250 nan 0.000 0.437 100 A N 1.112 123.952 122.820 0.034 0.000 1.978 100 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 100 A C 1.996 179.597 177.584 0.029 0.000 1.170 100 A CA 1.351 53.398 52.037 0.016 0.000 0.636 100 A CB -0.667 18.336 19.000 0.004 0.000 0.810 100 A HN 0.351 nan 8.150 nan 0.000 0.448 101 F N 0.876 120.754 119.950 -0.120 0.000 2.084 101 F HA 0.028 4.554 4.527 -0.001 0.000 0.296 101 F C 2.541 178.250 175.800 -0.151 0.000 1.111 101 F CA 0.960 58.852 58.000 -0.180 0.000 1.224 101 F CB -0.767 38.083 39.000 -0.250 0.000 0.991 101 F HN 0.235 nan 8.300 nan 0.000 0.471 102 A N -0.040 122.670 122.820 -0.182 0.000 2.032 102 A HA -0.297 4.023 4.320 -0.001 0.000 0.221 102 A C 1.918 179.368 177.584 -0.224 0.000 1.165 102 A CA 2.032 53.923 52.037 -0.244 0.000 0.645 102 A CB -1.216 17.746 19.000 -0.064 0.000 0.807 102 A HN 0.562 nan 8.150 nan 0.000 0.453 103 N N -1.284 117.323 118.700 -0.154 0.000 2.467 103 N HA 0.189 4.929 4.740 -0.001 0.000 0.184 103 N C 0.924 176.349 175.510 -0.142 0.000 1.106 103 N CA 1.255 54.236 53.050 -0.115 0.000 0.892 103 N CB 0.002 38.452 38.487 -0.061 0.000 0.969 103 N HN 0.607 nan 8.380 nan 0.000 0.454 104 G N -0.218 108.446 108.800 -0.227 0.000 2.132 104 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.234 104 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.234 104 G C -0.637 174.195 174.900 -0.114 0.000 0.989 104 G CA -0.212 44.765 45.100 -0.205 0.000 0.676 104 G HN 0.297 nan 8.290 nan 0.000 0.522 105 E N 0.723 120.877 120.200 -0.075 0.000 2.316 105 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 105 E C 1.167 177.762 176.600 -0.009 0.000 1.029 105 E CA 0.498 56.878 56.400 -0.033 0.000 0.871 105 E CB 1.042 30.729 29.700 -0.022 0.000 1.022 105 E HN 0.471 nan 8.360 nan 0.000 0.418 106 G N 1.720 110.510 108.800 -0.018 0.000 2.616 106 G HA2 0.071 4.030 3.960 -0.001 0.000 0.268 106 G HA3 0.071 4.030 3.960 -0.001 0.000 0.268 106 G C 0.477 175.361 174.900 -0.027 0.000 1.213 106 G CA -0.312 44.779 45.100 -0.015 0.000 0.926 106 G HN 0.669 nan 8.290 nan 0.000 0.523 107 N N -1.713 116.962 118.700 -0.042 0.000 2.754 107 N HA -0.214 4.525 4.740 -0.001 0.000 0.248 107 N C 1.078 176.537 175.510 -0.086 0.000 1.093 107 N CA 1.880 54.894 53.050 -0.060 0.000 0.699 107 N CB -1.041 37.417 38.487 -0.047 0.000 1.016 107 N HN 0.852 nan 8.380 nan 0.000 0.552 108 T N -4.393 110.090 114.554 -0.118 0.000 3.028 108 T HA 0.176 4.525 4.350 -0.001 0.000 0.250 108 T C 1.708 176.179 174.700 -0.380 0.000 0.979 108 T CA 0.398 62.391 62.100 -0.179 0.000 1.004 108 T CB -0.451 68.365 68.868 -0.086 0.000 1.120 108 T HN 0.146 nan 8.240 nan 0.000 0.482 109 L N 0.888 121.763 121.223 -0.580 0.000 2.042 109 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 109 L C 2.284 178.836 176.870 -0.529 0.000 1.076 109 L CA 1.426 55.710 54.840 -0.927 0.000 0.749 109 L CB -0.392 41.004 42.059 -1.106 0.000 0.893 109 L HN 0.188 nan 8.230 nan 0.000 0.432 110 I N 0.255 120.647 120.570 -0.296 0.000 2.202 110 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 110 I C -0.029 176.010 176.117 -0.131 0.000 1.091 110 I CA 1.370 62.581 61.300 -0.149 0.000 1.368 110 I CB -2.748 35.211 38.000 -0.070 0.000 1.058 110 I HN 0.191 nan 8.210 nan 0.000 0.410 111 P HA -0.184 nan 4.420 nan 0.000 0.216 111 P C 2.110 179.308 177.300 -0.170 0.000 1.153 111 P CA 1.256 64.291 63.100 -0.109 0.000 0.858 111 P CB -0.025 31.612 31.700 -0.105 0.000 0.789 112 L N -0.809 120.255 121.223 -0.264 0.000 2.109 112 L HA -0.004 4.336 4.340 -0.001 0.000 0.207 112 L C 2.135 178.782 176.870 -0.371 0.000 1.086 112 L CA 1.877 56.488 54.840 -0.382 0.000 0.760 112 L CB -1.447 40.366 42.059 -0.409 0.000 0.910 112 L HN -0.142 nan 8.230 nan 0.000 0.437 113 A N -0.737 122.022 122.820 -0.101 0.000 1.898 113 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 113 A C 2.196 179.755 177.584 -0.041 0.000 1.181 113 A CA 1.871 53.966 52.037 0.097 0.000 0.620 113 A CB -0.513 18.616 19.000 0.215 0.000 0.819 113 A HN 0.454 nan 8.150 nan 0.000 0.442 114 M N -0.884 118.668 119.600 -0.081 0.000 2.229 114 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 114 M C 2.122 178.348 176.300 -0.125 0.000 1.063 114 M CA 1.064 56.307 55.300 -0.094 0.000 1.114 114 M CB -1.204 31.369 32.600 -0.045 0.000 1.387 114 M HN 0.490 nan 8.290 nan 0.000 0.420 115 L N -0.128 120.994 121.223 -0.169 0.000 2.017 115 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 115 L C 2.078 178.868 176.870 -0.134 0.000 1.073 115 L CA 2.019 56.767 54.840 -0.154 0.000 0.745 115 L CB -1.065 40.810 42.059 -0.307 0.000 0.894 115 L HN 0.162 nan 8.230 nan 0.000 0.432 116 Y N -0.603 119.558 120.300 -0.232 0.000 2.263 116 Y HA -0.077 4.473 4.550 -0.001 0.000 0.292 116 Y C 2.403 178.211 175.900 -0.153 0.000 1.130 116 Y CA 1.090 59.032 58.100 -0.264 0.000 1.179 116 Y CB -0.811 37.473 38.460 -0.295 0.000 0.998 116 Y HN 0.133 nan 8.280 nan 0.000 0.532 117 L N -0.562 120.658 121.223 -0.005 0.000 2.056 117 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 117 L C 2.376 179.127 176.870 -0.199 0.000 1.078 117 L CA 1.147 55.928 54.840 -0.099 0.000 0.749 117 L CB -0.507 41.480 42.059 -0.119 0.000 0.901 117 L HN 0.175 nan 8.230 nan 0.000 0.433 118 Q N -0.670 118.953 119.800 -0.296 0.000 2.230 118 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 118 Q C -0.040 175.451 176.000 -0.848 0.000 0.963 118 Q CA 1.143 56.574 55.803 -0.619 0.000 0.866 118 Q CB 0.238 28.507 28.738 -0.781 0.000 0.931 118 Q HN 0.508 nan 8.270 nan 0.000 0.452 119 Y N -0.192 120.085 120.300 -0.039 0.000 2.501 119 Y HA 0.215 4.764 4.550 -0.000 0.000 0.331 119 Y C -1.656 174.320 175.900 0.127 0.000 0.950 119 Y CA -2.190 55.921 58.100 0.018 0.000 1.120 119 Y CB 0.856 39.281 38.460 -0.057 0.000 1.154 119 Y HN 0.009 nan 8.280 nan 0.000 0.630 120 P HA -0.239 nan 4.420 nan 0.000 0.216 120 P C 0.764 178.127 177.300 0.106 0.000 1.150 120 P CA 1.929 65.055 63.100 0.043 0.000 0.843 120 P CB 0.284 31.881 31.700 -0.172 0.000 0.787 121 H N -0.755 118.423 119.070 0.180 0.000 2.489 121 H HA 0.031 4.586 4.556 -0.001 0.000 0.293 121 H C 1.895 177.286 175.328 0.104 0.000 1.066 121 H CA 0.860 56.985 56.048 0.129 0.000 1.305 121 H CB -0.175 29.651 29.762 0.107 0.000 1.386 121 H HN 0.149 nan 8.280 nan 0.000 0.551 122 S N -0.110 115.710 115.700 0.201 0.000 2.562 122 S HA 0.030 4.500 4.470 -0.001 0.000 0.221 122 S C -0.078 174.263 174.600 -0.432 0.000 0.975 122 S CA 0.431 58.566 58.200 -0.109 0.000 0.918 122 S CB 0.234 63.274 63.200 -0.265 0.000 0.772 122 S HN 0.235 nan 8.310 nan 0.000 0.531 123 F N 1.309 121.378 119.950 0.199 0.000 2.577 123 F HA 0.327 4.854 4.527 -0.001 0.000 0.342 123 F C -1.722 174.099 175.800 0.035 0.000 1.479 123 F CA -2.150 55.923 58.000 0.122 0.000 1.110 123 F CB 0.883 39.965 39.000 0.138 0.000 1.306 123 F HN -0.035 nan 8.300 nan 0.000 0.554 124 P HA -0.232 nan 4.420 nan 0.000 0.217 124 P C 0.224 177.553 177.300 0.049 0.000 1.151 124 P CA 1.713 64.865 63.100 0.086 0.000 0.849 124 P CB 0.172 31.908 31.700 0.059 0.000 0.787 125 N N -0.828 117.897 118.700 0.042 0.000 2.313 125 N HA 0.163 4.902 4.740 -0.001 0.000 0.207 125 N C -0.406 175.085 175.510 -0.032 0.000 1.141 125 N CA -0.360 52.693 53.050 0.005 0.000 0.830 125 N CB 0.352 38.840 38.487 0.002 0.000 1.008 125 N HN 0.023 nan 8.380 nan 0.000 0.481 126 V N 0.782 120.667 119.914 -0.049 0.000 2.735 126 V HA 0.260 4.380 4.120 -0.001 0.000 0.310 126 V C -0.542 175.415 176.094 -0.229 0.000 1.061 126 V CA -1.078 61.097 62.300 -0.209 0.000 0.913 126 V CB 2.089 33.662 31.823 -0.417 0.000 1.005 126 V HN 0.202 nan 8.190 nan 0.000 0.428 127 N N 2.527 121.058 118.700 -0.282 0.000 2.479 127 N HA 0.369 5.109 4.740 -0.001 0.000 0.261 127 N C 0.780 176.098 175.510 -0.321 0.000 0.979 127 N CA 0.212 53.120 53.050 -0.235 0.000 0.930 127 N CB 2.215 40.604 38.487 -0.164 0.000 1.172 127 N HN 0.769 nan 8.380 nan 0.000 0.499 128 A N 3.367 126.010 122.820 -0.295 0.000 1.892 128 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 128 A C 1.940 179.358 177.584 -0.277 0.000 1.188 128 A CA 1.730 53.597 52.037 -0.283 0.000 0.631 128 A CB -0.513 18.392 19.000 -0.159 0.000 0.822 128 A HN 0.758 nan 8.150 nan 0.000 0.447 129 Q N -0.693 118.977 119.800 -0.217 0.000 2.084 129 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 129 Q C 2.138 178.004 176.000 -0.223 0.000 0.978 129 Q CA 2.347 58.030 55.803 -0.200 0.000 0.844 129 Q CB -0.457 28.201 28.738 -0.135 0.000 0.898 129 Q HN 0.657 nan 8.270 nan 0.000 0.426 130 Q N -0.094 119.574 119.800 -0.221 0.000 1.985 130 Q HA -0.268 4.072 4.340 -0.001 0.000 0.207 130 Q C 2.081 177.890 176.000 -0.318 0.000 0.996 130 Q CA 2.447 58.118 55.803 -0.221 0.000 0.851 130 Q CB -0.470 28.145 28.738 -0.206 0.000 0.921 130 Q HN 0.483 nan 8.270 nan 0.000 0.418 131 Q N -0.200 119.329 119.800 -0.451 0.000 2.030 131 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 131 Q C 1.931 177.322 176.000 -1.014 0.000 0.986 131 Q CA 2.046 57.408 55.803 -0.735 0.000 0.843 131 Q CB -0.364 27.871 28.738 -0.837 0.000 0.904 131 Q HN 0.563 nan 8.270 nan 0.000 0.420 132 I N -0.382 119.736 120.570 -0.754 0.000 2.226 132 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 132 I C 2.225 178.214 176.117 -0.212 0.000 1.100 132 I CA 1.151 62.179 61.300 -0.454 0.000 1.374 132 I CB -0.256 37.613 38.000 -0.219 0.000 1.057 132 I HN 0.120 nan 8.210 nan 0.000 0.413 133 S N 0.042 115.617 115.700 -0.210 0.000 2.382 133 S HA -0.248 4.222 4.470 -0.001 0.000 0.228 133 S C 1.959 176.502 174.600 -0.094 0.000 1.027 133 S CA 1.289 59.421 58.200 -0.113 0.000 0.991 133 S CB -0.259 62.879 63.200 -0.103 0.000 0.823 133 S HN 0.464 nan 8.310 nan 0.000 0.469 134 Q N -0.416 119.280 119.800 -0.174 0.000 2.096 134 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 134 Q C 1.888 177.912 176.000 0.041 0.000 0.982 134 Q CA 1.423 57.164 55.803 -0.104 0.000 0.850 134 Q CB -0.154 28.488 28.738 -0.161 0.000 0.901 134 Q HN 0.610 nan 8.270 nan 0.000 0.422 135 W N 1.017 122.359 121.300 0.070 0.000 2.402 135 W HA -0.088 4.571 4.660 -0.001 0.000 0.286 135 W C 1.946 178.459 176.519 -0.009 0.000 1.221 135 W CA 0.672 58.113 57.345 0.161 0.000 1.257 135 W CB -0.686 28.975 29.460 0.335 0.000 1.120 135 W HN 0.324 nan 8.180 nan 0.000 0.551 136 Q N 0.040 119.954 119.800 0.190 0.000 2.046 136 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 136 Q C 2.488 178.491 176.000 0.005 0.000 0.975 136 Q CA 1.996 57.850 55.803 0.086 0.000 0.836 136 Q CB -0.661 28.107 28.738 0.051 0.000 0.896 136 Q HN 0.136 nan 8.270 nan 0.000 0.428 137 A N 0.908 123.720 122.820 -0.014 0.000 2.019 137 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 137 A C 2.152 179.682 177.584 -0.090 0.000 1.164 137 A CA 1.530 53.543 52.037 -0.041 0.000 0.644 137 A CB -0.562 18.417 19.000 -0.035 0.000 0.805 137 A HN 0.390 nan 8.150 nan 0.000 0.449 138 A N -2.004 120.716 122.820 -0.166 0.000 2.167 138 A HA 0.391 4.711 4.320 -0.001 0.000 0.214 138 A C 1.881 179.229 177.584 -0.394 0.000 1.151 138 A CA 1.283 53.114 52.037 -0.343 0.000 0.735 138 A CB -0.802 17.818 19.000 -0.633 0.000 0.802 138 A HN 1.867 nan 8.150 nan 0.000 0.467 139 G N -2.336 106.321 108.800 -0.239 0.000 2.157 139 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 139 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 139 G C -0.137 174.756 174.900 -0.011 0.000 0.979 139 G CA 0.146 45.179 45.100 -0.112 0.000 0.650 139 G HN 0.401 nan 8.290 nan 0.000 0.529 140 Y N 0.831 121.191 120.300 0.101 0.000 2.569 140 Y HA 0.289 4.839 4.550 -0.001 0.000 0.332 140 Y C -0.147 175.786 175.900 0.055 0.000 1.120 140 Y CA -1.779 56.371 58.100 0.084 0.000 1.416 140 Y CB 0.225 38.745 38.460 0.101 0.000 1.210 140 Y HN 0.036 nan 8.280 nan 0.000 0.528 141 P HA -0.224 nan 4.420 nan 0.000 0.217 141 P C 0.282 177.629 177.300 0.077 0.000 1.148 141 P CA 1.701 64.862 63.100 0.100 0.000 0.834 141 P CB 0.397 32.139 31.700 0.070 0.000 0.783 142 E N -0.712 119.530 120.200 0.070 0.000 2.478 142 E HA 0.145 4.494 4.350 -0.001 0.000 0.194 142 E C 2.055 178.693 176.600 0.064 0.000 1.045 142 E CA 0.288 56.707 56.400 0.031 0.000 0.868 142 E CB -0.253 29.428 29.700 -0.031 0.000 0.885 142 E HN 0.178 nan 8.360 nan 0.000 0.505 143 A N 1.323 124.224 122.820 0.136 0.000 2.024 143 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 143 A C 2.279 179.936 177.584 0.120 0.000 1.164 143 A CA 1.602 53.764 52.037 0.209 0.000 0.643 143 A CB -0.881 18.304 19.000 0.309 0.000 0.806 143 A HN 0.370 nan 8.150 nan 0.000 0.451 144 G N -0.161 108.686 108.800 0.078 0.000 2.404 144 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.215 144 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.215 144 G C 1.446 176.368 174.900 0.036 0.000 1.174 144 G CA 1.061 46.187 45.100 0.044 0.000 0.780 144 G HN 0.486 nan 8.290 nan 0.000 0.537 145 L N 1.559 122.810 121.223 0.045 0.000 2.042 145 L HA 0.055 4.395 4.340 -0.001 0.000 0.210 145 L C 3.011 179.919 176.870 0.064 0.000 1.076 145 L CA 2.205 57.083 54.840 0.063 0.000 0.749 145 L CB -0.705 41.390 42.059 0.059 0.000 0.893 145 L HN 0.241 nan 8.230 nan 0.000 0.432 146 A N -1.230 121.624 122.820 0.056 0.000 1.972 146 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 146 A C 2.245 179.795 177.584 -0.055 0.000 1.169 146 A CA 1.626 53.691 52.037 0.047 0.000 0.635 146 A CB -0.608 18.488 19.000 0.160 0.000 0.810 146 A HN 0.591 nan 8.150 nan 0.000 0.446 147 Q N -0.005 119.733 119.800 -0.103 0.000 2.079 147 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 147 Q C 1.823 177.516 176.000 -0.511 0.000 0.974 147 Q CA 2.172 57.776 55.803 -0.331 0.000 0.840 147 Q CB -0.524 28.067 28.738 -0.244 0.000 0.898 147 Q HN 0.349 nan 8.270 nan 0.000 0.430 148 V N 0.488 120.298 119.914 -0.173 0.000 2.358 148 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 148 V C 2.314 178.421 176.094 0.020 0.000 1.047 148 V CA 1.599 63.908 62.300 0.014 0.000 1.035 148 V CB -0.659 31.278 31.823 0.189 0.000 0.658 148 V HN 0.349 nan 8.190 nan 0.000 0.452 149 L N -0.575 120.651 121.223 0.005 0.000 2.079 149 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 149 L C 2.432 179.243 176.870 -0.099 0.000 1.081 149 L CA 1.497 56.314 54.840 -0.037 0.000 0.752 149 L CB -0.542 41.499 42.059 -0.030 0.000 0.896 149 L HN 0.330 nan 8.230 nan 0.000 0.433 150 L N -1.502 119.606 121.223 -0.191 0.000 2.017 150 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 150 L C 2.657 179.430 176.870 -0.161 0.000 1.073 150 L CA 1.467 56.167 54.840 -0.233 0.000 0.745 150 L CB -0.279 41.566 42.059 -0.357 0.000 0.894 150 L HN 0.106 nan 8.230 nan 0.000 0.432 151 Y N 0.190 120.447 120.300 -0.073 0.000 2.128 151 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 151 Y C 2.803 178.742 175.900 0.066 0.000 1.154 151 Y CA 1.374 59.444 58.100 -0.050 0.000 1.149 151 Y CB -0.792 37.624 38.460 -0.074 0.000 0.976 151 Y HN 0.125 nan 8.280 nan 0.000 0.505 152 R N -0.891 119.755 120.500 0.242 0.000 2.096 152 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 152 R C 2.160 178.462 176.300 0.004 0.000 1.127 152 R CA 1.769 57.941 56.100 0.119 0.000 0.968 152 R CB -0.606 29.711 30.300 0.028 0.000 0.861 152 R HN 0.284 nan 8.270 nan 0.000 0.440 153 T N 0.924 115.452 114.554 -0.044 0.000 2.812 153 T HA -0.117 4.232 4.350 -0.001 0.000 0.264 153 T C 1.607 176.270 174.700 -0.062 0.000 1.042 153 T CA 1.105 63.148 62.100 -0.094 0.000 1.140 153 T CB -0.012 68.775 68.868 -0.136 0.000 0.870 153 T HN 0.325 nan 8.240 nan 0.000 0.445 154 Q N 0.093 119.878 119.800 -0.025 0.000 2.451 154 Q HA 0.237 4.577 4.340 -0.001 0.000 0.206 154 Q C 1.401 177.422 176.000 0.035 0.000 0.947 154 Q CA 0.284 56.084 55.803 -0.005 0.000 0.937 154 Q CB 0.238 28.977 28.738 0.001 0.000 1.025 154 Q HN 0.591 nan 8.270 nan 0.000 0.511 155 G N 1.680 110.515 108.800 0.059 0.000 2.198 155 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 155 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 155 G C 0.548 175.519 174.900 0.118 0.000 1.042 155 G CA 0.737 45.882 45.100 0.075 0.000 0.791 155 G HN 0.444 nan 8.290 nan 0.000 0.502 156 T N -3.887 110.774 114.554 0.178 0.000 3.132 156 T HA 0.267 4.616 4.350 -0.001 0.000 0.274 156 T C 1.438 176.303 174.700 0.275 0.000 1.011 156 T CA 0.619 62.847 62.100 0.213 0.000 0.899 156 T CB 0.095 69.121 68.868 0.264 0.000 1.089 156 T HN 0.495 nan 8.240 nan 0.000 0.543 157 Y N 2.881 123.251 120.300 0.116 0.000 2.151 157 Y HA -0.166 4.383 4.550 -0.001 0.000 0.284 157 Y C 1.581 177.487 175.900 0.010 0.000 1.166 157 Y CA 1.826 59.968 58.100 0.069 0.000 1.163 157 Y CB -0.340 38.165 38.460 0.075 0.000 0.974 157 Y HN 0.186 nan 8.280 nan 0.000 0.511 158 D N -0.383 120.175 120.400 0.264 0.000 2.310 158 D HA -0.124 4.515 4.640 -0.001 0.000 0.212 158 D C 1.489 177.769 176.300 -0.033 0.000 0.965 158 D CA 0.989 55.069 54.000 0.133 0.000 0.879 158 D CB -0.117 40.750 40.800 0.111 0.000 0.921 158 D HN 0.482 nan 8.370 nan 0.000 0.510 159 Q N -1.005 118.740 119.800 -0.092 0.000 2.360 159 Q HA 0.080 4.419 4.340 -0.001 0.000 0.202 159 Q C 0.174 175.798 176.000 -0.626 0.000 0.915 159 Q CA 0.429 56.058 55.803 -0.290 0.000 0.943 159 Q CB 0.369 28.933 28.738 -0.290 0.000 1.064 159 Q HN 0.360 nan 8.270 nan 0.000 0.511 160 H N -1.600 117.235 119.070 -0.392 0.000 2.750 160 H HA 0.226 4.782 4.556 -0.001 0.000 0.252 160 H C 0.801 175.810 175.328 -0.531 0.000 1.176 160 H CA -0.168 55.531 56.048 -0.582 0.000 0.987 160 H CB 0.418 29.439 29.762 -1.235 0.000 1.810 160 H HN 0.053 nan 8.280 nan 0.000 0.630 161 L N 0.114 121.149 121.223 -0.313 0.000 2.021 161 L HA -0.260 4.080 4.340 -0.001 0.000 0.215 161 L C 1.571 178.331 176.870 -0.183 0.000 1.074 161 L CA 1.556 56.244 54.840 -0.254 0.000 0.760 161 L CB -0.206 41.780 42.059 -0.121 0.000 0.889 161 L HN 0.367 nan 8.230 nan 0.000 0.433 162 D N -0.030 120.288 120.400 -0.137 0.000 2.144 162 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 162 D C 1.822 178.080 176.300 -0.070 0.000 0.984 162 D CA 1.317 55.268 54.000 -0.082 0.000 0.834 162 D CB -0.331 40.431 40.800 -0.062 0.000 0.955 162 D HN 0.408 nan 8.370 nan 0.000 0.465 163 D N 0.341 120.690 120.400 -0.084 0.000 2.144 163 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 163 D C 2.334 178.636 176.300 0.003 0.000 0.978 163 D CA 0.325 54.319 54.000 -0.010 0.000 0.833 163 D CB -0.242 40.594 40.800 0.061 0.000 0.961 163 D HN 0.085 nan 8.370 nan 0.000 0.470 164 V N 1.340 121.201 119.914 -0.088 0.000 2.343 164 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 164 V C 2.503 178.559 176.094 -0.063 0.000 1.051 164 V CA 1.767 64.028 62.300 -0.064 0.000 1.036 164 V CB -0.425 31.253 31.823 -0.242 0.000 0.654 164 V HN 0.217 nan 8.190 nan 0.000 0.451 165 E N 0.222 120.366 120.200 -0.094 0.000 2.031 165 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 165 E C 2.489 179.069 176.600 -0.032 0.000 0.994 165 E CA 1.497 57.846 56.400 -0.085 0.000 0.800 165 E CB -0.149 29.517 29.700 -0.057 0.000 0.752 165 E HN 0.457 nan 8.360 nan 0.000 0.447 166 R N 0.317 120.810 120.500 -0.012 0.000 2.083 166 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 166 R C 2.442 178.745 176.300 0.004 0.000 1.137 166 R CA 1.687 57.789 56.100 0.004 0.000 0.951 166 R CB -0.293 30.013 30.300 0.011 0.000 0.851 166 R HN 0.253 nan 8.270 nan 0.000 0.434 167 I N -0.195 120.383 120.570 0.014 0.000 2.142 167 I HA -0.356 3.814 4.170 -0.001 0.000 0.240 167 I C 2.532 178.647 176.117 -0.004 0.000 1.078 167 I CA 1.122 62.433 61.300 0.018 0.000 1.343 167 I CB -0.232 37.797 38.000 0.047 0.000 1.046 167 I HN 0.331 nan 8.210 nan 0.000 0.405 168 c N 0.617 119.205 118.600 -0.020 0.000 2.435 168 c HA -0.114 4.456 4.570 -0.001 0.000 0.279 168 c C 2.740 176.783 174.090 -0.078 0.000 1.321 168 c CA 0.768 57.064 56.329 -0.055 0.000 1.752 168 c CB -0.869 41.600 42.510 -0.070 0.000 1.959 168 c HN 0.390 nan 8.230 nan 0.000 0.500 169 K N 0.838 121.206 120.400 -0.054 0.000 2.097 169 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 169 K C 2.162 178.737 176.600 -0.041 0.000 1.049 169 K CA 1.564 57.824 56.287 -0.044 0.000 0.933 169 K CB -0.224 32.276 32.500 -0.001 0.000 0.717 169 K HN 0.488 nan 8.250 nan 0.000 0.442 170 A N 1.000 123.804 122.820 -0.026 0.000 1.897 170 A HA -0.016 4.304 4.320 -0.001 0.000 0.215 170 A C 2.189 179.758 177.584 -0.025 0.000 1.181 170 A CA 1.652 53.679 52.037 -0.018 0.000 0.620 170 A CB -0.454 18.543 19.000 -0.004 0.000 0.821 170 A HN 0.308 nan 8.150 nan 0.000 0.443 171 A N -0.855 121.946 122.820 -0.031 0.000 2.251 171 A HA 0.283 4.603 4.320 -0.001 0.000 0.209 171 A C 1.794 179.339 177.584 -0.065 0.000 1.187 171 A CA 0.844 52.862 52.037 -0.032 0.000 0.823 171 A CB -0.503 18.486 19.000 -0.018 0.000 0.846 171 A HN 0.581 nan 8.150 nan 0.000 0.486 172 L N 0.745 121.904 121.223 -0.107 0.000 2.085 172 L HA -0.255 4.085 4.340 -0.001 0.000 0.218 172 L C 1.379 178.165 176.870 -0.140 0.000 1.080 172 L CA 2.284 57.008 54.840 -0.194 0.000 0.776 172 L CB -0.654 41.256 42.059 -0.249 0.000 0.891 172 L HN 0.440 nan 8.230 nan 0.000 0.437 173 N N -1.464 117.196 118.700 -0.068 0.000 2.461 173 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 173 N C 1.351 176.858 175.510 -0.005 0.000 1.134 173 N CA 1.132 54.171 53.050 -0.019 0.000 0.878 173 N CB 0.081 38.565 38.487 -0.006 0.000 0.972 173 N HN 0.700 nan 8.380 nan 0.000 0.456 174 T N -4.070 110.474 114.554 -0.016 0.000 2.954 174 T HA 0.123 4.472 4.350 -0.001 0.000 0.252 174 T C 0.582 175.275 174.700 -0.012 0.000 0.983 174 T CA 0.040 62.137 62.100 -0.006 0.000 0.941 174 T CB 0.284 69.151 68.868 -0.001 0.000 1.141 174 T HN -0.193 nan 8.240 nan 0.000 0.500 175 T N 3.538 118.075 114.554 -0.028 0.000 2.977 175 T HA 0.322 4.672 4.350 -0.001 0.000 0.346 175 T C 0.326 174.999 174.700 -0.046 0.000 1.140 175 T CA -0.371 61.705 62.100 -0.039 0.000 1.040 175 T CB 1.246 70.086 68.868 -0.046 0.000 1.046 175 T HN 0.439 nan 8.240 nan 0.000 0.494 176 D N 2.155 122.551 120.400 -0.007 0.000 2.218 176 D HA -0.141 4.499 4.640 -0.001 0.000 0.204 176 D C 1.659 177.985 176.300 0.044 0.000 0.976 176 D CA 0.509 54.553 54.000 0.073 0.000 0.853 176 D CB -0.113 40.725 40.800 0.063 0.000 0.939 176 D HN 0.459 nan 8.370 nan 0.000 0.481 177 I N -0.131 120.376 120.570 -0.104 0.000 3.083 177 I HA -0.083 4.087 4.170 -0.001 0.000 0.273 177 I C 1.225 177.246 176.117 -0.160 0.000 1.297 177 I CA 0.318 61.483 61.300 -0.224 0.000 1.452 177 I CB -0.304 37.341 38.000 -0.591 0.000 1.078 177 I HN 0.167 nan 8.210 nan 0.000 0.484 178 c N -0.012 118.519 118.600 -0.115 0.000 2.456 178 c HA -0.102 4.468 4.570 -0.001 0.000 0.279 178 c C 2.377 176.393 174.090 -0.124 0.000 1.427 178 c CA 0.342 56.595 56.329 -0.126 0.000 1.778 178 c CB -1.447 40.962 42.510 -0.168 0.000 1.842 178 c HN 0.559 nan 8.230 nan 0.000 0.531 179 Y N -0.184 120.080 120.300 -0.061 0.000 2.242 179 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 179 Y C 2.506 178.385 175.900 -0.036 0.000 1.137 179 Y CA 1.500 59.577 58.100 -0.038 0.000 1.181 179 Y CB -0.579 37.855 38.460 -0.043 0.000 0.989 179 Y HN 0.105 nan 8.280 nan 0.000 0.527 180 V N -0.125 119.850 119.914 0.103 0.000 2.427 180 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 180 V C 2.083 178.207 176.094 0.050 0.000 1.051 180 V CA 1.780 64.114 62.300 0.057 0.000 1.048 180 V CB -0.289 31.546 31.823 0.020 0.000 0.666 180 V HN 0.361 nan 8.190 nan 0.000 0.456 181 E N -0.067 120.155 120.200 0.036 0.000 2.107 181 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 181 E C 2.219 178.803 176.600 -0.027 0.000 0.982 181 E CA 0.916 57.361 56.400 0.075 0.000 0.809 181 E CB -0.202 29.565 29.700 0.113 0.000 0.756 181 E HN 0.494 nan 8.360 nan 0.000 0.459 182 L N 0.530 121.678 121.223 -0.125 0.000 2.056 182 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 182 L C 2.543 179.184 176.870 -0.381 0.000 1.078 182 L CA 1.036 55.650 54.840 -0.377 0.000 0.749 182 L CB -0.529 41.370 42.059 -0.268 0.000 0.901 182 L HN 0.051 nan 8.230 nan 0.000 0.433 183 A N -0.392 122.401 122.820 -0.044 0.000 1.933 183 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 183 A C 2.350 179.964 177.584 0.049 0.000 1.175 183 A CA 2.301 54.388 52.037 0.082 0.000 0.628 183 A CB -0.822 18.243 19.000 0.109 0.000 0.814 183 A HN 0.383 nan 8.150 nan 0.000 0.444 184 T N -0.444 114.125 114.554 0.025 0.000 2.701 184 T HA -0.111 4.238 4.350 -0.001 0.000 0.263 184 T C 1.901 176.639 174.700 0.064 0.000 1.040 184 T CA 1.548 63.684 62.100 0.059 0.000 1.147 184 T CB -0.475 68.443 68.868 0.084 0.000 0.865 184 T HN 0.142 nan 8.240 nan 0.000 0.426 185 V N 0.686 120.594 119.914 -0.009 0.000 2.287 185 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 185 V C 2.254 178.354 176.094 0.010 0.000 1.053 185 V CA 1.658 63.927 62.300 -0.052 0.000 1.027 185 V CB -0.795 30.890 31.823 -0.230 0.000 0.646 185 V HN 0.503 nan 8.190 nan 0.000 0.447 186 Y N -0.126 120.210 120.300 0.060 0.000 2.421 186 Y HA -0.115 4.435 4.550 -0.001 0.000 0.292 186 Y C 2.603 178.529 175.900 0.044 0.000 1.136 186 Y CA 0.521 58.646 58.100 0.043 0.000 1.255 186 Y CB -0.630 37.852 38.460 0.037 0.000 0.991 186 Y HN 0.300 nan 8.280 nan 0.000 0.552 187 Q N 0.267 120.175 119.800 0.180 0.000 2.137 187 Q HA -0.074 4.265 4.340 -0.001 0.000 0.198 187 Q C 1.976 178.039 176.000 0.105 0.000 0.960 187 Q CA 0.927 56.806 55.803 0.125 0.000 0.847 187 Q CB -0.117 28.682 28.738 0.100 0.000 0.915 187 Q HN 0.472 nan 8.270 nan 0.000 0.448 188 K N 0.636 121.098 120.400 0.104 0.000 2.103 188 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 188 K C 1.725 178.374 176.600 0.081 0.000 1.052 188 K CA 0.787 57.128 56.287 0.089 0.000 0.945 188 K CB 0.125 32.685 32.500 0.100 0.000 0.722 188 K HN 0.010 nan 8.250 nan 0.000 0.443 189 K N 0.741 121.200 120.400 0.099 0.000 2.444 189 K HA 0.026 4.346 4.320 -0.001 0.000 0.193 189 K C -0.295 176.354 176.600 0.081 0.000 1.024 189 K CA 0.139 56.480 56.287 0.089 0.000 1.077 189 K CB 0.463 33.033 32.500 0.117 0.000 0.833 189 K HN 0.061 nan 8.250 nan 0.000 0.517 190 Q N 0.303 120.153 119.800 0.083 0.000 2.468 190 Q HA -0.232 4.108 4.340 -0.001 0.000 0.289 190 Q C -0.926 175.103 176.000 0.050 0.000 1.299 190 Q CA 1.000 56.841 55.803 0.062 0.000 0.838 190 Q CB -2.171 26.594 28.738 0.045 0.000 1.195 190 Q HN 0.528 nan 8.270 nan 0.000 0.456 191 Q N -0.138 119.700 119.800 0.064 0.000 2.730 191 Q HA 0.191 4.530 4.340 -0.001 0.000 0.244 191 Q C -1.705 174.271 176.000 -0.041 0.000 1.176 191 Q CA -1.735 54.072 55.803 0.007 0.000 1.024 191 Q CB 0.824 29.564 28.738 0.002 0.000 1.215 191 Q HN 0.053 nan 8.270 nan 0.000 0.542 192 P HA -0.216 nan 4.420 nan 0.000 0.219 192 P C 0.976 178.232 177.300 -0.073 0.000 1.146 192 P CA 1.043 64.124 63.100 -0.032 0.000 0.808 192 P CB 0.407 32.098 31.700 -0.015 0.000 0.779 193 E N -0.181 119.962 120.200 -0.094 0.000 2.017 193 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 193 E C 1.956 178.446 176.600 -0.183 0.000 0.997 193 E CA 1.241 57.575 56.400 -0.109 0.000 0.804 193 E CB -0.199 29.445 29.700 -0.095 0.000 0.757 193 E HN 0.065 nan 8.360 nan 0.000 0.448 194 Q N 0.297 119.902 119.800 -0.325 0.000 2.135 194 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 194 Q C 1.928 177.604 176.000 -0.540 0.000 0.981 194 Q CA 1.740 57.176 55.803 -0.613 0.000 0.856 194 Q CB -0.222 27.750 28.738 -1.276 0.000 0.902 194 Q HN 0.215 nan 8.270 nan 0.000 0.425 195 Q N -0.208 119.399 119.800 -0.322 0.000 2.084 195 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 195 Q C 1.866 177.858 176.000 -0.013 0.000 0.978 195 Q CA 1.734 57.514 55.803 -0.037 0.000 0.844 195 Q CB -0.456 28.308 28.738 0.044 0.000 0.898 195 Q HN 0.398 nan 8.270 nan 0.000 0.426 196 A N 0.459 123.251 122.820 -0.047 0.000 1.908 196 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 196 A C 2.100 179.675 177.584 -0.015 0.000 1.181 196 A CA 1.756 53.778 52.037 -0.025 0.000 0.627 196 A CB -0.773 18.206 19.000 -0.035 0.000 0.818 196 A HN 0.447 nan 8.150 nan 0.000 0.445 197 E N -0.240 119.935 120.200 -0.042 0.000 2.077 197 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 197 E C 1.988 178.610 176.600 0.037 0.000 0.989 197 E CA 1.469 57.857 56.400 -0.020 0.000 0.800 197 E CB -0.366 29.298 29.700 -0.060 0.000 0.746 197 E HN 0.469 nan 8.360 nan 0.000 0.452 198 L N 0.835 122.098 121.223 0.067 0.000 2.046 198 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 198 L C 2.397 179.376 176.870 0.181 0.000 1.077 198 L CA 1.459 56.411 54.840 0.187 0.000 0.747 198 L CB -0.619 41.629 42.059 0.315 0.000 0.896 198 L HN 0.124 nan 8.230 nan 0.000 0.432 199 L N -0.149 121.138 121.223 0.106 0.000 2.083 199 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 199 L C 3.000 179.888 176.870 0.030 0.000 1.083 199 L CA 1.796 56.669 54.840 0.054 0.000 0.752 199 L CB -1.053 41.021 42.059 0.025 0.000 0.899 199 L HN 0.383 nan 8.230 nan 0.000 0.433 200 K N -0.026 120.395 120.400 0.035 0.000 2.026 200 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 200 K C 1.890 178.514 176.600 0.039 0.000 1.048 200 K CA 1.752 58.053 56.287 0.023 0.000 0.929 200 K CB -0.959 31.551 32.500 0.017 0.000 0.713 200 K HN 0.486 nan 8.250 nan 0.000 0.439 201 Q N -0.903 118.950 119.800 0.090 0.000 2.124 201 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 201 Q C 2.355 178.432 176.000 0.129 0.000 0.977 201 Q CA 1.632 57.516 55.803 0.136 0.000 0.850 201 Q CB -0.220 28.642 28.738 0.206 0.000 0.901 201 Q HN 0.695 nan 8.270 nan 0.000 0.429 202 M N 0.683 120.318 119.600 0.057 0.000 2.117 202 M HA -0.219 4.260 4.480 -0.001 0.000 0.262 202 M C 2.082 178.272 176.300 -0.183 0.000 1.065 202 M CA 1.620 56.742 55.300 -0.295 0.000 1.114 202 M CB -0.031 32.312 32.600 -0.429 0.000 1.361 202 M HN 0.156 nan 8.290 nan 0.000 0.408 203 E N 0.079 120.223 120.200 -0.094 0.000 2.077 203 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 203 E C 1.816 178.386 176.600 -0.050 0.000 0.989 203 E CA 1.383 57.738 56.400 -0.074 0.000 0.800 203 E CB -0.128 29.543 29.700 -0.047 0.000 0.746 203 E HN 0.626 nan 8.360 nan 0.000 0.452 204 A N 0.982 123.790 122.820 -0.020 0.000 1.865 204 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 204 A C 2.500 180.077 177.584 -0.011 0.000 1.191 204 A CA 1.916 53.950 52.037 -0.005 0.000 0.623 204 A CB -1.488 17.523 19.000 0.018 0.000 0.826 204 A HN 0.477 nan 8.150 nan 0.000 0.444 205 G N -0.571 108.226 108.800 -0.006 0.000 2.469 205 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.220 205 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.220 205 G C 1.511 176.377 174.900 -0.057 0.000 1.136 205 G CA 1.386 46.479 45.100 -0.012 0.000 0.759 205 G HN 0.353 nan 8.290 nan 0.000 0.562 206 V N 0.983 120.841 119.914 -0.094 0.000 2.343 206 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 206 V C 3.110 179.169 176.094 -0.058 0.000 1.051 206 V CA 2.215 64.459 62.300 -0.093 0.000 1.036 206 V CB -0.574 31.183 31.823 -0.109 0.000 0.654 206 V HN 0.384 nan 8.190 nan 0.000 0.451 207 S N -0.126 115.548 115.700 -0.044 0.000 2.370 207 S HA -0.208 4.262 4.470 -0.001 0.000 0.226 207 S C 1.922 176.509 174.600 -0.021 0.000 1.033 207 S CA 1.510 59.692 58.200 -0.029 0.000 1.011 207 S CB -0.325 62.862 63.200 -0.021 0.000 0.852 207 S HN 0.582 nan 8.310 nan 0.000 0.457 208 R N 0.446 120.936 120.500 -0.018 0.000 2.313 208 R HA 0.183 4.522 4.340 -0.001 0.000 0.199 208 R C 1.273 177.565 176.300 -0.013 0.000 0.958 208 R CA 0.486 56.580 56.100 -0.010 0.000 1.047 208 R CB -0.101 30.198 30.300 -0.001 0.000 0.955 208 R HN 0.451 nan 8.270 nan 0.000 0.481 209 G N 1.443 110.229 108.800 -0.024 0.000 2.182 209 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.248 209 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.248 209 G C 0.633 175.518 174.900 -0.024 0.000 1.042 209 G CA 0.688 45.772 45.100 -0.027 0.000 0.775 209 G HN 0.452 nan 8.290 nan 0.000 0.501 210 T N -3.680 110.861 114.554 -0.022 0.000 3.023 210 T HA 0.545 4.894 4.350 -0.001 0.000 0.253 210 T C 0.439 175.127 174.700 -0.019 0.000 1.038 210 T CA 0.591 62.687 62.100 -0.006 0.000 0.962 210 T CB 1.013 69.896 68.868 0.024 0.000 1.018 210 T HN 0.842 nan 8.240 nan 0.000 0.521 211 V N 3.121 122.995 119.914 -0.067 0.000 2.483 211 V HA 0.543 4.662 4.120 -0.001 0.000 0.297 211 V C 0.568 176.577 176.094 -0.141 0.000 1.027 211 V CA -0.926 61.298 62.300 -0.127 0.000 0.855 211 V CB 1.453 33.134 31.823 -0.238 0.000 0.995 211 V HN 0.603 nan 8.190 nan 0.000 0.424 212 T N 2.098 116.563 114.554 -0.148 0.000 2.732 212 T HA 0.547 4.897 4.350 -0.001 0.000 0.287 212 T C 1.389 175.936 174.700 -0.255 0.000 0.993 212 T CA 0.262 62.257 62.100 -0.175 0.000 0.966 212 T CB 1.497 70.260 68.868 -0.175 0.000 1.047 212 T HN 0.787 nan 8.240 nan 0.000 0.527 213 A N -0.032 122.598 122.820 -0.318 0.000 1.872 213 A HA -0.056 4.264 4.320 -0.001 0.000 0.214 213 A C 2.375 179.524 177.584 -0.726 0.000 1.187 213 A CA 1.336 53.111 52.037 -0.437 0.000 0.614 213 A CB -1.184 17.585 19.000 -0.385 0.000 0.826 213 A HN 0.894 nan 8.150 nan 0.000 0.442 214 Q N -0.140 119.097 119.800 -0.939 0.000 2.197 214 Q HA -0.262 4.077 4.340 -0.001 0.000 0.207 214 Q C 2.124 177.882 176.000 -0.404 0.000 0.984 214 Q CA 2.167 57.448 55.803 -0.870 0.000 0.869 214 Q CB -0.185 28.289 28.738 -0.440 0.000 0.906 214 Q HN 0.534 nan 8.270 nan 0.000 0.426 215 R N -0.455 119.861 120.500 -0.307 0.000 2.100 215 R HA 0.013 4.352 4.340 -0.001 0.000 0.220 215 R C 2.235 178.414 176.300 -0.202 0.000 1.091 215 R CA 1.085 57.064 56.100 -0.202 0.000 0.986 215 R CB -0.540 29.656 30.300 -0.173 0.000 0.888 215 R HN 0.122 nan 8.270 nan 0.000 0.444 216 V N 1.066 120.832 119.914 -0.246 0.000 2.358 216 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 216 V C 1.851 177.850 176.094 -0.158 0.000 1.047 216 V CA 2.232 64.409 62.300 -0.205 0.000 1.035 216 V CB -0.628 31.073 31.823 -0.205 0.000 0.658 216 V HN 0.468 nan 8.190 nan 0.000 0.452 217 D N 0.666 120.954 120.400 -0.187 0.000 2.104 217 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 217 D C 2.255 178.520 176.300 -0.059 0.000 0.994 217 D CA 1.816 55.752 54.000 -0.108 0.000 0.830 217 D CB -0.108 40.652 40.800 -0.067 0.000 0.959 217 D HN 0.534 nan 8.370 nan 0.000 0.452 218 S N -0.777 114.883 115.700 -0.065 0.000 2.399 218 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 218 S C 2.124 176.717 174.600 -0.012 0.000 1.022 218 S CA 1.063 59.250 58.200 -0.021 0.000 0.983 218 S CB -0.506 62.683 63.200 -0.019 0.000 0.803 218 S HN 0.193 nan 8.310 nan 0.000 0.480 219 V N 2.124 122.018 119.914 -0.033 0.000 2.488 219 V HA 0.031 4.150 4.120 -0.001 0.000 0.246 219 V C 3.091 179.180 176.094 -0.008 0.000 1.046 219 V CA 1.358 63.652 62.300 -0.009 0.000 1.053 219 V CB -1.299 30.510 31.823 -0.024 0.000 0.679 219 V HN 0.648 nan 8.190 nan 0.000 0.458 220 A N 0.120 122.922 122.820 -0.030 0.000 1.933 220 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 220 A C 2.341 179.924 177.584 -0.001 0.000 1.175 220 A CA 1.628 53.649 52.037 -0.026 0.000 0.628 220 A CB -0.468 18.502 19.000 -0.049 0.000 0.814 220 A HN 0.497 nan 8.150 nan 0.000 0.444 221 R N -0.760 119.745 120.500 0.008 0.000 2.148 221 R HA -0.040 4.299 4.340 -0.001 0.000 0.227 221 R C 1.866 178.194 176.300 0.047 0.000 1.103 221 R CA 1.182 57.302 56.100 0.033 0.000 0.983 221 R CB -0.370 29.949 30.300 0.032 0.000 0.874 221 R HN 0.406 nan 8.270 nan 0.000 0.451 222 V N 1.209 121.146 119.914 0.039 0.000 2.453 222 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 222 V C 2.124 178.252 176.094 0.056 0.000 1.048 222 V CA 1.435 63.764 62.300 0.048 0.000 1.049 222 V CB -0.262 31.589 31.823 0.047 0.000 0.672 222 V HN 0.288 nan 8.190 nan 0.000 0.457 223 L N 0.426 121.674 121.223 0.041 0.000 2.201 223 L HA 0.002 4.342 4.340 -0.001 0.000 0.212 223 L C 2.050 178.934 176.870 0.024 0.000 1.105 223 L CA 1.382 56.239 54.840 0.027 0.000 0.775 223 L CB -0.605 41.454 42.059 -0.000 0.000 0.913 223 L HN 0.470 nan 8.230 nan 0.000 0.440 224 G N -1.514 107.321 108.800 0.059 0.000 3.609 224 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.280 224 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.280 224 G C -0.332 174.743 174.900 0.291 0.000 1.155 224 G CA -0.185 45.000 45.100 0.143 0.000 0.876 224 G HN 0.047 nan 8.290 nan 0.000 0.535 225 D N 0.979 121.492 120.400 0.189 0.000 2.485 225 D HA 0.482 5.122 4.640 -0.001 0.000 0.229 225 D C 1.546 177.943 176.300 0.161 0.000 1.101 225 D CA -0.230 53.867 54.000 0.161 0.000 0.906 225 D CB 1.021 41.878 40.800 0.095 0.000 1.019 225 D HN 0.020 nan 8.370 nan 0.000 0.516 226 A N 2.700 125.641 122.820 0.202 0.000 1.997 226 A HA -0.211 4.109 4.320 -0.001 0.000 0.221 226 A C 2.114 179.756 177.584 0.095 0.000 1.172 226 A CA 1.797 53.931 52.037 0.162 0.000 0.645 226 A CB -0.583 18.488 19.000 0.119 0.000 0.813 226 A HN 0.550 nan 8.150 nan 0.000 0.454 227 T N 0.117 114.715 114.554 0.072 0.000 2.822 227 T HA -0.130 4.220 4.350 -0.001 0.000 0.270 227 T C 1.597 176.326 174.700 0.049 0.000 1.064 227 T CA 1.664 63.793 62.100 0.049 0.000 1.131 227 T CB -0.386 68.503 68.868 0.035 0.000 0.858 227 T HN 0.480 nan 8.240 nan 0.000 0.483 228 L N -1.038 120.221 121.223 0.060 0.000 2.202 228 L HA 0.351 4.690 4.340 -0.001 0.000 0.205 228 L C 1.633 178.542 176.870 0.065 0.000 1.083 228 L CA 0.552 55.427 54.840 0.059 0.000 0.790 228 L CB -0.212 41.885 42.059 0.062 0.000 0.942 228 L HN 0.392 nan 8.230 nan 0.000 0.452 229 G N -1.303 107.541 108.800 0.073 0.000 2.485 229 G HA2 0.117 4.077 3.960 -0.001 0.000 0.182 229 G HA3 0.117 4.077 3.960 -0.001 0.000 0.182 229 G C -1.139 173.808 174.900 0.080 0.000 1.172 229 G CA -0.416 44.726 45.100 0.070 0.000 0.996 229 G HN -0.212 nan 8.290 nan 0.000 0.496 230 T N 3.468 118.065 114.554 0.072 0.000 2.761 230 T HA 0.566 4.915 4.350 -0.001 0.000 0.296 230 T C -2.173 172.572 174.700 0.075 0.000 0.934 230 T CA -0.290 61.855 62.100 0.075 0.000 1.091 230 T CB 1.469 70.370 68.868 0.054 0.000 0.896 230 T HN 0.288 nan 8.240 nan 0.000 0.515 231 P HA 0.400 nan 4.420 nan 0.000 0.279 231 P C -0.682 176.599 177.300 -0.031 0.000 1.276 231 P CA -0.537 62.599 63.100 0.060 0.000 0.801 231 P CB 0.583 32.379 31.700 0.159 0.000 1.127 232 D N -0.704 119.643 120.400 -0.089 0.000 2.468 232 D HA 0.105 4.745 4.640 -0.001 0.000 0.272 232 D C 0.282 176.459 176.300 -0.205 0.000 1.221 232 D CA -0.191 53.740 54.000 -0.115 0.000 0.860 232 D CB 0.118 40.888 40.800 -0.051 0.000 1.190 232 D HN 0.091 nan 8.370 nan 0.000 0.509 233 E N 1.178 121.134 120.200 -0.407 0.000 2.077 233 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 233 E C 1.576 178.030 176.600 -0.243 0.000 0.989 233 E CA 1.204 57.295 56.400 -0.515 0.000 0.800 233 E CB 0.096 29.185 29.700 -1.018 0.000 0.746 233 E HN 0.389 nan 8.360 nan 0.000 0.452 234 K N 0.329 120.625 120.400 -0.173 0.000 2.032 234 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 234 K C 2.301 178.864 176.600 -0.061 0.000 1.048 234 K CA 1.807 58.045 56.287 -0.083 0.000 0.927 234 K CB -0.447 32.018 32.500 -0.058 0.000 0.712 234 K HN 0.116 nan 8.250 nan 0.000 0.441 235 T N 1.213 115.727 114.554 -0.066 0.000 2.708 235 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 235 T C 2.089 176.757 174.700 -0.053 0.000 1.037 235 T CA 1.349 63.420 62.100 -0.048 0.000 1.146 235 T CB -0.358 68.486 68.868 -0.040 0.000 0.865 235 T HN 0.348 nan 8.240 nan 0.000 0.435 236 A N 1.574 124.353 122.820 -0.069 0.000 1.917 236 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 236 A C 2.307 179.856 177.584 -0.058 0.000 1.182 236 A CA 2.258 54.258 52.037 -0.061 0.000 0.633 236 A CB -0.859 18.101 19.000 -0.067 0.000 0.819 236 A HN 0.658 nan 8.150 nan 0.000 0.448 237 Q N -0.637 119.133 119.800 -0.051 0.000 2.079 237 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 237 Q C 2.114 178.103 176.000 -0.019 0.000 0.974 237 Q CA 1.603 57.391 55.803 -0.025 0.000 0.840 237 Q CB -0.413 28.338 28.738 0.022 0.000 0.898 237 Q HN 0.537 nan 8.270 nan 0.000 0.430 238 A N 1.098 123.907 122.820 -0.018 0.000 1.902 238 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 238 A C 2.094 179.656 177.584 -0.037 0.000 1.181 238 A CA 1.393 53.422 52.037 -0.014 0.000 0.623 238 A CB -0.738 18.254 19.000 -0.014 0.000 0.818 238 A HN 0.462 nan 8.150 nan 0.000 0.443 239 L N -0.765 120.426 121.223 -0.053 0.000 2.017 239 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 239 L C 2.589 179.398 176.870 -0.100 0.000 1.073 239 L CA 1.171 55.967 54.840 -0.074 0.000 0.745 239 L CB -0.558 41.456 42.059 -0.076 0.000 0.894 239 L HN 0.361 nan 8.230 nan 0.000 0.432 240 L N -0.564 120.593 121.223 -0.111 0.000 2.046 240 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 240 L C 2.565 179.297 176.870 -0.229 0.000 1.077 240 L CA 1.301 56.039 54.840 -0.169 0.000 0.747 240 L CB -0.542 41.412 42.059 -0.175 0.000 0.896 240 L HN 0.313 nan 8.230 nan 0.000 0.432 241 E N 0.110 120.224 120.200 -0.144 0.000 2.150 241 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 241 E C 2.111 178.655 176.600 -0.094 0.000 0.985 241 E CA 0.894 57.236 56.400 -0.097 0.000 0.814 241 E CB 0.026 29.763 29.700 0.062 0.000 0.752 241 E HN 0.477 nan 8.360 nan 0.000 0.466 242 K N 0.637 120.988 120.400 -0.081 0.000 2.103 242 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 242 K C 2.302 178.845 176.600 -0.094 0.000 1.052 242 K CA 1.140 57.390 56.287 -0.062 0.000 0.945 242 K CB -0.066 32.404 32.500 -0.051 0.000 0.722 242 K HN 0.238 nan 8.250 nan 0.000 0.443 243 I N -3.049 117.438 120.570 -0.139 0.000 3.427 243 I HA 0.161 4.331 4.170 -0.001 0.000 0.288 243 I C 2.134 178.137 176.117 -0.190 0.000 1.249 243 I CA 0.413 61.633 61.300 -0.133 0.000 1.421 243 I CB -0.042 37.883 38.000 -0.126 0.000 1.086 243 I HN -0.149 nan 8.210 nan 0.000 0.448 244 A N 2.413 124.985 122.820 -0.413 0.000 1.917 244 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 244 A C 0.269 177.490 177.584 -0.606 0.000 1.182 244 A CA 1.852 53.387 52.037 -0.837 0.000 0.633 244 A CB -1.996 15.915 19.000 -1.815 0.000 0.819 244 A HN 0.393 nan 8.150 nan 0.000 0.448 245 P HA -0.081 nan 4.420 nan 0.000 0.219 245 P C 1.388 178.721 177.300 0.054 0.000 1.146 245 P CA 1.809 64.967 63.100 0.096 0.000 0.808 245 P CB -0.176 31.598 31.700 0.122 0.000 0.779 246 G N -3.697 105.101 108.800 -0.004 0.000 2.833 246 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.210 246 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.210 246 G C -0.357 174.583 174.900 0.066 0.000 1.139 246 G CA 0.268 45.387 45.100 0.032 0.000 0.771 246 G HN 0.208 nan 8.290 nan 0.000 0.535 247 Y N 1.399 121.614 120.300 -0.141 0.000 2.705 247 Y HA 0.414 4.964 4.550 -0.001 0.000 0.355 247 Y C -1.984 173.784 175.900 -0.219 0.000 1.039 247 Y CA -2.709 55.304 58.100 -0.146 0.000 1.233 247 Y CB 1.939 40.307 38.460 -0.153 0.000 1.103 247 Y HN -0.046 nan 8.280 nan 0.000 0.624 248 P HA -0.356 nan 4.420 nan 0.000 0.216 248 P C 1.538 178.658 177.300 -0.300 0.000 1.167 248 P CA 3.316 66.284 63.100 -0.221 0.000 0.933 248 P CB 0.176 31.823 31.700 -0.087 0.000 0.793 249 A N -1.156 121.395 122.820 -0.448 0.000 2.104 249 A HA -0.271 4.049 4.320 -0.001 0.000 0.223 249 A C 2.368 179.816 177.584 -0.226 0.000 1.164 249 A CA 2.253 54.097 52.037 -0.322 0.000 0.659 249 A CB -1.702 17.051 19.000 -0.412 0.000 0.808 249 A HN 0.198 nan 8.150 nan 0.000 0.465 250 S N -2.056 113.457 115.700 -0.312 0.000 2.453 250 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 250 S C 1.397 175.793 174.600 -0.339 0.000 1.005 250 S CA 0.789 58.840 58.200 -0.249 0.000 0.949 250 S CB -0.404 62.648 63.200 -0.246 0.000 0.774 250 S HN 0.812 nan 8.310 nan 0.000 0.510 251 W N 0.711 121.935 121.300 -0.127 0.000 2.379 251 W HA -0.098 4.561 4.660 -0.001 0.000 0.307 251 W C 2.176 178.593 176.519 -0.169 0.000 1.200 251 W CA 0.314 57.566 57.345 -0.154 0.000 1.297 251 W CB -0.601 28.815 29.460 -0.072 0.000 1.140 251 W HN 0.026 nan 8.180 nan 0.000 0.507 252 V N -0.121 119.849 119.914 0.094 0.000 2.392 252 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 252 V C 2.135 178.212 176.094 -0.028 0.000 1.059 252 V CA 2.162 64.475 62.300 0.021 0.000 1.051 252 V CB -1.084 30.738 31.823 -0.000 0.000 0.658 252 V HN 0.110 nan 8.190 nan 0.000 0.455 253 S N -0.146 115.521 115.700 -0.055 0.000 2.356 253 S HA -0.144 4.326 4.470 -0.001 0.000 0.223 253 S C 1.917 176.462 174.600 -0.092 0.000 1.032 253 S CA 1.545 59.711 58.200 -0.057 0.000 1.005 253 S CB -0.372 62.793 63.200 -0.058 0.000 0.867 253 S HN 0.453 nan 8.310 nan 0.000 0.449 254 L N 1.087 122.183 121.223 -0.212 0.000 2.012 254 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 254 L C 2.761 179.497 176.870 -0.223 0.000 1.073 254 L CA 1.346 55.941 54.840 -0.408 0.000 0.748 254 L CB -0.650 40.796 42.059 -1.020 0.000 0.891 254 L HN 0.341 nan 8.230 nan 0.000 0.431 255 A N -0.692 122.070 122.820 -0.096 0.000 1.908 255 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 255 A C 2.184 179.773 177.584 0.007 0.000 1.181 255 A CA 2.018 54.083 52.037 0.046 0.000 0.627 255 A CB -0.543 18.465 19.000 0.012 0.000 0.818 255 A HN 0.429 nan 8.150 nan 0.000 0.445 256 Q N -0.876 118.922 119.800 -0.003 0.000 2.172 256 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 256 Q C 1.793 177.871 176.000 0.130 0.000 0.964 256 Q CA 1.427 57.244 55.803 0.024 0.000 0.855 256 Q CB -0.394 28.340 28.738 -0.005 0.000 0.918 256 Q HN 0.531 nan 8.270 nan 0.000 0.444 257 L N -0.456 120.846 121.223 0.131 0.000 2.109 257 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 257 L C 1.894 178.974 176.870 0.351 0.000 1.086 257 L CA 1.294 56.284 54.840 0.250 0.000 0.760 257 L CB -0.671 41.478 42.059 0.151 0.000 0.910 257 L HN 0.401 nan 8.230 nan 0.000 0.437 258 L N -1.355 120.022 121.223 0.257 0.000 2.056 258 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 258 L C 2.350 179.392 176.870 0.287 0.000 1.078 258 L CA 1.836 56.842 54.840 0.276 0.000 0.749 258 L CB -1.117 41.057 42.059 0.192 0.000 0.901 258 L HN 0.458 nan 8.230 nan 0.000 0.433 259 Y N 0.255 120.579 120.300 0.042 0.000 2.274 259 Y HA -0.223 4.326 4.550 -0.001 0.000 0.290 259 Y C 1.969 177.974 175.900 0.175 0.000 1.145 259 Y CA 2.042 60.215 58.100 0.122 0.000 1.203 259 Y CB -0.152 38.277 38.460 -0.051 0.000 0.984 259 Y HN 0.333 nan 8.280 nan 0.000 0.533 260 D N -1.158 119.376 120.400 0.224 0.000 2.333 260 D HA 0.019 4.658 4.640 -0.001 0.000 0.208 260 D C -0.583 175.384 176.300 -0.555 0.000 0.984 260 D CA 0.777 54.669 54.000 -0.181 0.000 0.873 260 D CB 0.063 40.670 40.800 -0.322 0.000 0.935 260 D HN 0.225 nan 8.370 nan 0.000 0.521 261 F N -0.329 119.718 119.950 0.161 0.000 2.809 261 F HA 0.282 4.809 4.527 -0.001 0.000 0.369 261 F C -1.938 173.967 175.800 0.175 0.000 1.225 261 F CA -1.879 56.198 58.000 0.128 0.000 1.201 261 F CB 2.044 41.109 39.000 0.108 0.000 1.527 261 F HN -0.244 nan 8.300 nan 0.000 0.565 262 P HA -0.140 nan 4.420 nan 0.000 0.220 262 P C 1.031 178.446 177.300 0.192 0.000 1.148 262 P CA 1.334 64.595 63.100 0.268 0.000 0.803 262 P CB 0.279 31.959 31.700 -0.033 0.000 0.782 263 E N -0.705 119.591 120.200 0.160 0.000 2.472 263 E HA -0.044 4.305 4.350 -0.001 0.000 0.200 263 E C 1.514 178.193 176.600 0.132 0.000 1.046 263 E CA 0.363 56.833 56.400 0.116 0.000 0.871 263 E CB -0.459 29.301 29.700 0.099 0.000 0.806 263 E HN 0.331 nan 8.360 nan 0.000 0.533 264 L N -0.397 120.938 121.223 0.187 0.000 2.492 264 L HA 0.137 4.477 4.340 -0.001 0.000 0.223 264 L C 1.097 178.065 176.870 0.164 0.000 1.132 264 L CA 0.135 55.073 54.840 0.164 0.000 0.850 264 L CB 0.245 42.420 42.059 0.193 0.000 0.966 264 L HN 0.050 nan 8.230 nan 0.000 0.454 265 G N -0.832 108.083 108.800 0.191 0.000 2.506 265 G HA2 0.353 4.312 3.960 -0.001 0.000 0.292 265 G HA3 0.353 4.312 3.960 -0.001 0.000 0.292 265 G C -2.154 172.869 174.900 0.205 0.000 1.425 265 G CA -0.564 44.630 45.100 0.156 0.000 0.788 265 G HN 0.077 nan 8.290 nan 0.000 0.490 266 D N -1.472 119.015 120.400 0.145 0.000 2.487 266 D HA 0.470 5.110 4.640 -0.001 0.000 0.262 266 D C 1.354 177.805 176.300 0.252 0.000 1.130 266 D CA -0.283 53.819 54.000 0.171 0.000 1.038 266 D CB 1.511 42.352 40.800 0.068 0.000 1.142 266 D HN 0.594 nan 8.370 nan 0.000 0.575 267 V N -0.556 119.514 119.914 0.261 0.000 2.720 267 V HA -0.194 3.926 4.120 -0.001 0.000 0.256 267 V C 1.772 177.909 176.094 0.071 0.000 1.082 267 V CA 2.066 64.531 62.300 0.274 0.000 1.101 267 V CB -0.615 31.347 31.823 0.232 0.000 0.693 267 V HN 0.651 nan 8.190 nan 0.000 0.479 268 E N -0.735 119.476 120.200 0.019 0.000 2.107 268 E HA -0.253 4.096 4.350 -0.001 0.000 0.191 268 E C 2.171 178.690 176.600 -0.135 0.000 0.982 268 E CA 1.206 57.578 56.400 -0.047 0.000 0.809 268 E CB 0.051 29.727 29.700 -0.039 0.000 0.756 268 E HN 0.702 nan 8.360 nan 0.000 0.459 269 Q N 0.516 120.216 119.800 -0.167 0.000 2.079 269 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 269 Q C 2.025 177.696 176.000 -0.548 0.000 0.974 269 Q CA 1.714 57.286 55.803 -0.385 0.000 0.840 269 Q CB -0.265 28.284 28.738 -0.316 0.000 0.898 269 Q HN 0.236 nan 8.270 nan 0.000 0.430 270 M N -0.773 118.648 119.600 -0.298 0.000 2.080 270 M HA -0.138 4.341 4.480 -0.001 0.000 0.260 270 M C 1.487 177.663 176.300 -0.206 0.000 1.068 270 M CA 1.653 56.792 55.300 -0.269 0.000 1.109 270 M CB -0.219 32.141 32.600 -0.401 0.000 1.342 270 M HN 0.249 nan 8.290 nan 0.000 0.405 271 M N -0.295 119.200 119.600 -0.175 0.000 2.229 271 M HA -0.135 4.345 4.480 -0.001 0.000 0.264 271 M C 2.161 178.366 176.300 -0.159 0.000 1.063 271 M CA 1.576 56.791 55.300 -0.142 0.000 1.114 271 M CB -1.452 31.095 32.600 -0.090 0.000 1.387 271 M HN 0.410 nan 8.290 nan 0.000 0.420 272 K N -0.276 119.994 120.400 -0.217 0.000 2.025 272 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 272 K C 2.006 178.463 176.600 -0.238 0.000 1.049 272 K CA 1.378 57.517 56.287 -0.247 0.000 0.933 272 K CB -0.069 32.258 32.500 -0.289 0.000 0.714 272 K HN 0.082 nan 8.250 nan 0.000 0.438 273 Y N 1.318 121.498 120.300 -0.200 0.000 2.097 273 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 273 Y C 2.154 177.951 175.900 -0.172 0.000 1.152 273 Y CA 1.093 59.109 58.100 -0.140 0.000 1.136 273 Y CB -0.835 37.654 38.460 0.049 0.000 0.975 273 Y HN 0.031 nan 8.280 nan 0.000 0.498 274 L N -0.492 120.745 121.223 0.022 0.000 2.079 274 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 274 L C 2.048 178.847 176.870 -0.120 0.000 1.081 274 L CA 1.852 56.654 54.840 -0.064 0.000 0.752 274 L CB -0.500 41.481 42.059 -0.129 0.000 0.896 274 L HN 0.164 nan 8.230 nan 0.000 0.433 275 D N -0.620 119.686 120.400 -0.157 0.000 2.149 275 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 275 D C 1.970 178.129 176.300 -0.235 0.000 0.972 275 D CA 0.662 54.565 54.000 -0.163 0.000 0.835 275 D CB 0.148 40.862 40.800 -0.143 0.000 0.966 275 D HN 0.119 nan 8.370 nan 0.000 0.476 276 N N -0.205 118.241 118.700 -0.423 0.000 2.069 276 N HA -0.105 4.634 4.740 -0.001 0.000 0.191 276 N C 1.867 177.111 175.510 -0.443 0.000 1.031 276 N CA 1.482 54.099 53.050 -0.722 0.000 0.852 276 N CB -0.835 36.555 38.487 -1.829 0.000 1.018 276 N HN 0.283 nan 8.380 nan 0.000 0.423 277 G N 0.738 109.395 108.800 -0.237 0.000 2.422 277 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 277 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 277 G C 1.610 176.514 174.900 0.006 0.000 1.146 277 G CA 0.691 45.834 45.100 0.072 0.000 0.769 277 G HN 0.307 nan 8.290 nan 0.000 0.547 278 R N 0.608 121.077 120.500 -0.052 0.000 2.073 278 R HA 0.033 4.372 4.340 -0.001 0.000 0.234 278 R C 2.860 179.142 176.300 -0.030 0.000 1.134 278 R CA 1.477 57.554 56.100 -0.039 0.000 0.952 278 R CB -0.482 29.787 30.300 -0.052 0.000 0.850 278 R HN 0.252 nan 8.270 nan 0.000 0.433 279 A N 0.934 123.722 122.820 -0.052 0.000 1.917 279 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 279 A C 2.043 179.620 177.584 -0.011 0.000 1.182 279 A CA 1.779 53.793 52.037 -0.038 0.000 0.633 279 A CB -0.636 18.325 19.000 -0.065 0.000 0.819 279 A HN 0.519 nan 8.150 nan 0.000 0.448 280 A N -0.929 121.897 122.820 0.010 0.000 2.346 280 A HA 0.364 4.683 4.320 -0.001 0.000 0.242 280 A C 0.551 178.143 177.584 0.013 0.000 1.323 280 A CA 0.756 52.813 52.037 0.035 0.000 0.940 280 A CB -0.861 18.199 19.000 0.099 0.000 0.943 280 A HN 0.604 nan 8.150 nan 0.000 0.501 281 D N -0.283 120.116 120.400 -0.000 0.000 2.697 281 D HA -0.134 4.505 4.640 -0.001 0.000 0.235 281 D C -0.362 175.930 176.300 -0.014 0.000 1.167 281 D CA 0.819 54.812 54.000 -0.011 0.000 0.656 281 D CB -0.645 40.145 40.800 -0.016 0.000 1.025 281 D HN 0.437 nan 8.370 nan 0.000 0.419 282 Q N 0.123 119.920 119.800 -0.006 0.000 2.368 282 Q HA 0.244 4.584 4.340 -0.001 0.000 0.256 282 Q C -1.380 174.616 176.000 -0.007 0.000 0.980 282 Q CA -1.682 54.114 55.803 -0.012 0.000 0.887 282 Q CB 1.526 30.264 28.738 -0.001 0.000 1.221 282 Q HN 0.258 nan 8.270 nan 0.000 0.458 283 P HA -0.137 nan 4.420 nan 0.000 0.217 283 P C 0.768 178.080 177.300 0.019 0.000 1.150 283 P CA 1.020 64.125 63.100 0.009 0.000 0.832 283 P CB 0.389 32.098 31.700 0.015 0.000 0.787 284 R N -0.134 120.375 120.500 0.014 0.000 2.211 284 R HA -0.076 4.263 4.340 -0.001 0.000 0.240 284 R C 2.381 178.677 176.300 -0.007 0.000 1.144 284 R CA 1.216 57.324 56.100 0.015 0.000 0.992 284 R CB -0.757 29.546 30.300 0.006 0.000 0.869 284 R HN 0.186 nan 8.270 nan 0.000 0.462 285 A N 1.066 123.877 122.820 -0.015 0.000 1.930 285 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 285 A C 1.842 179.376 177.584 -0.082 0.000 1.175 285 A CA 1.114 53.125 52.037 -0.043 0.000 0.627 285 A CB -0.120 18.863 19.000 -0.027 0.000 0.815 285 A HN 0.140 nan 8.150 nan 0.000 0.443 286 E N -0.481 119.694 120.200 -0.041 0.000 2.106 286 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 286 E C 1.976 178.547 176.600 -0.048 0.000 0.984 286 E CA 1.081 57.459 56.400 -0.037 0.000 0.806 286 E CB -0.411 29.322 29.700 0.056 0.000 0.750 286 E HN 0.562 nan 8.360 nan 0.000 0.458 287 L N 0.672 121.910 121.223 0.024 0.000 2.093 287 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 287 L C 2.213 179.065 176.870 -0.030 0.000 1.085 287 L CA 1.253 56.154 54.840 0.101 0.000 0.755 287 L CB -0.249 41.903 42.059 0.155 0.000 0.904 287 L HN 0.045 nan 8.230 nan 0.000 0.435 288 L N -1.413 119.751 121.223 -0.098 0.000 2.156 288 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 288 L C 2.440 179.151 176.870 -0.265 0.000 1.095 288 L CA 0.773 55.512 54.840 -0.169 0.000 0.770 288 L CB -0.460 41.506 42.059 -0.155 0.000 0.914 288 L HN 0.307 nan 8.230 nan 0.000 0.439 289 L N -0.402 120.627 121.223 -0.324 0.000 2.056 289 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 289 L C 2.622 179.246 176.870 -0.410 0.000 1.078 289 L CA 1.362 55.927 54.840 -0.459 0.000 0.749 289 L CB -0.891 40.694 42.059 -0.790 0.000 0.901 289 L HN 0.306 nan 8.230 nan 0.000 0.433 290 G N -0.206 108.268 108.800 -0.544 0.000 2.480 290 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 290 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 290 G C 1.609 176.064 174.900 -0.741 0.000 1.200 290 G CA 0.561 44.938 45.100 -1.205 0.000 0.782 290 G HN 0.246 nan 8.290 nan 0.000 0.554 291 K N -0.474 119.699 120.400 -0.379 0.000 2.160 291 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 291 K C 2.447 179.013 176.600 -0.056 0.000 1.047 291 K CA 0.830 57.041 56.287 -0.127 0.000 0.930 291 K CB -0.278 32.107 32.500 -0.191 0.000 0.720 291 K HN 0.214 nan 8.250 nan 0.000 0.450 292 L N -0.083 121.017 121.223 -0.205 0.000 1.994 292 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 292 L C 1.970 178.703 176.870 -0.227 0.000 1.071 292 L CA 1.742 56.433 54.840 -0.249 0.000 0.745 292 L CB -0.429 41.334 42.059 -0.495 0.000 0.892 292 L HN 0.134 nan 8.230 nan 0.000 0.431 293 Y N -2.763 117.532 120.300 -0.008 0.000 2.439 293 Y HA -0.201 4.348 4.550 -0.001 0.000 0.292 293 Y C 2.242 178.184 175.900 0.071 0.000 1.130 293 Y CA 1.064 59.178 58.100 0.023 0.000 1.254 293 Y CB -0.751 37.713 38.460 0.007 0.000 1.000 293 Y HN 0.276 nan 8.280 nan 0.000 0.554 294 Y N 0.485 120.838 120.300 0.088 0.000 2.286 294 Y HA -0.077 4.473 4.550 -0.001 0.000 0.293 294 Y C 2.042 177.970 175.900 0.046 0.000 1.124 294 Y CA 1.501 59.669 58.100 0.115 0.000 1.178 294 Y CB -0.023 38.577 38.460 0.234 0.000 1.010 294 Y HN 0.065 nan 8.280 nan 0.000 0.536 295 E N -0.638 119.643 120.200 0.134 0.000 2.086 295 E HA 0.059 4.408 4.350 -0.001 0.000 0.190 295 E C 1.445 178.051 176.600 0.010 0.000 0.975 295 E CA 0.754 57.191 56.400 0.061 0.000 0.813 295 E CB -0.189 29.622 29.700 0.187 0.000 0.768 295 E HN 0.585 nan 8.360 nan 0.000 0.457 296 G N 1.965 110.792 108.800 0.045 0.000 2.153 296 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.252 296 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.252 296 G C 0.830 175.751 174.900 0.034 0.000 0.994 296 G CA 0.985 46.104 45.100 0.031 0.000 0.698 296 G HN 0.279 nan 8.290 nan 0.000 0.521 297 K N -1.238 119.215 120.400 0.089 0.000 2.116 297 K HA 0.050 4.369 4.320 -0.001 0.000 0.203 297 K C 1.897 178.449 176.600 -0.080 0.000 1.052 297 K CA 1.209 57.510 56.287 0.024 0.000 0.952 297 K CB -0.102 32.457 32.500 0.097 0.000 0.729 297 K HN 0.472 nan 8.250 nan 0.000 0.446 298 W N 0.881 122.150 121.300 -0.052 0.000 2.808 298 W HA 0.126 4.786 4.660 -0.001 0.000 0.266 298 W C 0.437 176.917 176.519 -0.065 0.000 1.247 298 W CA -0.144 57.162 57.345 -0.065 0.000 1.440 298 W CB 0.578 30.001 29.460 -0.063 0.000 1.040 298 W HN -0.140 nan 8.180 nan 0.000 0.606 299 V N -3.513 116.480 119.914 0.132 0.000 3.159 299 V HA 0.633 4.753 4.120 -0.001 0.000 0.308 299 V C -2.819 173.324 176.094 0.081 0.000 1.190 299 V CA -3.430 58.920 62.300 0.083 0.000 1.037 299 V CB 1.227 33.079 31.823 0.047 0.000 1.060 299 V HN -0.384 nan 8.190 nan 0.000 0.437 300 P HA 0.338 nan 4.420 nan 0.000 0.266 300 P C 0.052 177.428 177.300 0.128 0.000 1.215 300 P CA 0.611 63.760 63.100 0.081 0.000 0.763 300 P CB 0.365 32.106 31.700 0.069 0.000 0.806 301 A N 3.402 126.263 122.820 0.068 0.000 2.565 301 A HA 0.160 4.480 4.320 -0.001 0.000 0.237 301 A C 0.435 178.069 177.584 0.084 0.000 1.053 301 A CA 0.656 52.735 52.037 0.071 0.000 0.755 301 A CB -0.231 18.742 19.000 -0.045 0.000 0.980 301 A HN 0.548 nan 8.150 nan 0.000 0.506 302 D N 1.666 122.144 120.400 0.129 0.000 2.328 302 D HA 0.416 5.056 4.640 -0.001 0.000 0.243 302 D C 0.681 177.008 176.300 0.045 0.000 1.324 302 D CA 0.222 54.243 54.000 0.035 0.000 0.966 302 D CB 0.850 41.608 40.800 -0.070 0.000 1.324 302 D HN 0.470 nan 8.370 nan 0.000 0.549 303 A N 3.911 126.767 122.820 0.060 0.000 2.024 303 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 303 A C 2.000 179.642 177.584 0.096 0.000 1.164 303 A CA 1.288 53.400 52.037 0.125 0.000 0.643 303 A CB -0.147 18.952 19.000 0.166 0.000 0.806 303 A HN 0.516 nan 8.150 nan 0.000 0.451 304 K N -0.455 119.963 120.400 0.029 0.000 2.001 304 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 304 K C 2.234 178.795 176.600 -0.065 0.000 1.048 304 K CA 1.088 57.372 56.287 -0.004 0.000 0.932 304 K CB -0.304 32.178 32.500 -0.029 0.000 0.715 304 K HN 0.373 nan 8.250 nan 0.000 0.437 305 A N 0.971 123.697 122.820 -0.157 0.000 1.972 305 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 305 A C 2.235 179.735 177.584 -0.139 0.000 1.169 305 A CA 1.814 53.678 52.037 -0.289 0.000 0.635 305 A CB -0.637 17.987 19.000 -0.626 0.000 0.810 305 A HN 0.472 nan 8.150 nan 0.000 0.446 306 A N -0.213 122.607 122.820 0.001 0.000 1.877 306 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 306 A C 2.066 179.632 177.584 -0.029 0.000 1.186 306 A CA 1.784 53.831 52.037 0.016 0.000 0.620 306 A CB -0.579 18.566 19.000 0.242 0.000 0.822 306 A HN 0.662 nan 8.150 nan 0.000 0.443 307 E N -0.051 120.215 120.200 0.110 0.000 2.051 307 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 307 E C 2.156 178.792 176.600 0.060 0.000 0.991 307 E CA 1.127 57.613 56.400 0.143 0.000 0.799 307 E CB -0.283 29.465 29.700 0.080 0.000 0.748 307 E HN 0.510 nan 8.360 nan 0.000 0.449 308 A N 0.351 123.133 122.820 -0.062 0.000 1.908 308 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 308 A C 1.777 179.274 177.584 -0.145 0.000 1.181 308 A CA 1.970 53.924 52.037 -0.139 0.000 0.627 308 A CB -0.899 17.932 19.000 -0.282 0.000 0.818 308 A HN 0.440 nan 8.150 nan 0.000 0.445 309 H N -2.565 116.459 119.070 -0.077 0.000 2.372 309 H HA 0.028 4.583 4.556 -0.001 0.000 0.301 309 H C 1.791 177.084 175.328 -0.058 0.000 1.065 309 H CA 1.385 57.368 56.048 -0.107 0.000 1.364 309 H CB -0.136 29.513 29.762 -0.189 0.000 1.406 309 H HN 0.501 nan 8.280 nan 0.000 0.521 310 F N 1.370 121.399 119.950 0.132 0.000 2.095 310 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 310 F C 2.326 178.175 175.800 0.081 0.000 1.104 310 F CA 1.326 59.368 58.000 0.070 0.000 1.232 310 F CB -0.641 38.359 39.000 -0.001 0.000 0.987 310 F HN 0.191 nan 8.300 nan 0.000 0.475 311 E N 0.191 120.546 120.200 0.259 0.000 2.114 311 E HA -0.279 4.070 4.350 -0.001 0.000 0.199 311 E C 1.961 178.735 176.600 0.290 0.000 1.008 311 E CA 1.738 58.266 56.400 0.213 0.000 0.810 311 E CB -0.224 29.568 29.700 0.154 0.000 0.739 311 E HN 0.405 nan 8.360 nan 0.000 0.456 312 K N -0.592 119.947 120.400 0.232 0.000 2.442 312 K HA -0.029 4.291 4.320 -0.001 0.000 0.198 312 K C 1.581 178.268 176.600 0.145 0.000 1.042 312 K CA 0.737 57.126 56.287 0.170 0.000 0.958 312 K CB 0.253 32.807 32.500 0.091 0.000 0.766 312 K HN 0.060 nan 8.250 nan 0.000 0.474 313 A N 0.722 123.667 122.820 0.208 0.000 2.197 313 A HA 0.106 4.425 4.320 -0.001 0.000 0.210 313 A C 0.672 178.381 177.584 0.208 0.000 1.180 313 A CA -0.248 51.895 52.037 0.176 0.000 0.846 313 A CB 0.420 19.532 19.000 0.188 0.000 0.884 313 A HN -0.006 nan 8.150 nan 0.000 0.487 314 V N 0.708 120.781 119.914 0.266 0.000 2.557 314 V HA 0.369 4.489 4.120 -0.001 0.000 0.301 314 V C 1.616 177.862 176.094 0.253 0.000 1.026 314 V CA 1.473 63.907 62.300 0.223 0.000 1.137 314 V CB -0.041 31.897 31.823 0.193 0.000 0.917 314 V HN 1.088 nan 8.190 nan 0.000 0.484 315 G N 4.632 113.534 108.800 0.170 0.000 2.232 315 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.226 315 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.226 315 G C 0.821 175.794 174.900 0.121 0.000 0.996 315 G CA 0.197 45.393 45.100 0.160 0.000 0.626 315 G HN 0.555 nan 8.290 nan 0.000 0.509 316 R N 0.014 120.581 120.500 0.112 0.000 2.521 316 R HA 0.273 4.612 4.340 -0.001 0.000 0.289 316 R C -0.383 175.957 176.300 0.067 0.000 0.936 316 R CA 0.217 56.361 56.100 0.073 0.000 1.089 316 R CB 0.971 31.303 30.300 0.054 0.000 1.348 316 R HN 0.396 nan 8.270 nan 0.000 0.536 317 E N 1.106 121.355 120.200 0.083 0.000 2.302 317 E HA 0.140 4.489 4.350 -0.001 0.000 0.263 317 E C 0.887 177.528 176.600 0.068 0.000 0.897 317 E CA -0.301 56.144 56.400 0.076 0.000 0.809 317 E CB 2.567 32.328 29.700 0.101 0.000 1.270 317 E HN -0.306 nan 8.360 nan 0.000 0.410 318 V N 2.030 121.969 119.914 0.040 0.000 2.317 318 V HA -0.342 3.778 4.120 -0.001 0.000 0.251 318 V C 2.193 178.287 176.094 -0.001 0.000 1.065 318 V CA 2.729 65.040 62.300 0.019 0.000 1.049 318 V CB -0.581 31.237 31.823 -0.007 0.000 0.651 318 V HN 0.750 nan 8.190 nan 0.000 0.450 319 A N -0.240 122.575 122.820 -0.009 0.000 2.019 319 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 319 A C 2.429 179.978 177.584 -0.059 0.000 1.164 319 A CA 1.804 53.800 52.037 -0.068 0.000 0.644 319 A CB -0.666 18.332 19.000 -0.003 0.000 0.805 319 A HN 0.606 nan 8.150 nan 0.000 0.449 320 A N 0.175 123.029 122.820 0.057 0.000 1.940 320 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 320 A C 1.756 179.251 177.584 -0.149 0.000 1.176 320 A CA 1.858 53.909 52.037 0.022 0.000 0.631 320 A CB -0.525 18.578 19.000 0.172 0.000 0.814 320 A HN 0.497 nan 8.150 nan 0.000 0.446 321 D N -2.064 118.309 120.400 -0.045 0.000 2.219 321 D HA -0.118 4.522 4.640 -0.001 0.000 0.205 321 D C 1.580 177.811 176.300 -0.115 0.000 0.970 321 D CA 1.300 55.293 54.000 -0.011 0.000 0.851 321 D CB -0.223 40.666 40.800 0.148 0.000 0.943 321 D HN 0.674 nan 8.370 nan 0.000 0.488 322 Y N 0.406 120.511 120.300 -0.325 0.000 2.263 322 Y HA -0.235 4.314 4.550 -0.001 0.000 0.292 322 Y C 1.752 177.313 175.900 -0.564 0.000 1.130 322 Y CA 1.356 59.202 58.100 -0.424 0.000 1.179 322 Y CB -0.380 37.766 38.460 -0.522 0.000 0.998 322 Y HN -0.117 nan 8.280 nan 0.000 0.532 323 Y N -0.236 119.623 120.300 -0.735 0.000 2.286 323 Y HA -0.100 4.450 4.550 -0.001 0.000 0.293 323 Y C 2.343 177.640 175.900 -1.004 0.000 1.124 323 Y CA 1.088 58.490 58.100 -1.164 0.000 1.178 323 Y CB -0.689 36.641 38.460 -1.882 0.000 1.010 323 Y HN 0.111 nan 8.280 nan 0.000 0.536 324 L N -0.991 119.781 121.223 -0.752 0.000 2.141 324 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 324 L C 2.546 178.998 176.870 -0.697 0.000 1.094 324 L CA 1.180 55.576 54.840 -0.739 0.000 0.763 324 L CB -0.932 40.656 42.059 -0.785 0.000 0.908 324 L HN 0.326 nan 8.230 nan 0.000 0.437 325 G N -1.041 107.500 108.800 -0.432 0.000 2.453 325 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.215 325 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.215 325 G C 1.414 176.159 174.900 -0.258 0.000 1.201 325 G CA 0.169 45.147 45.100 -0.203 0.000 0.784 325 G HN 0.237 nan 8.290 nan 0.000 0.545 326 Q N 0.272 119.839 119.800 -0.388 0.000 2.112 326 Q HA -0.092 4.248 4.340 -0.001 0.000 0.206 326 Q C 2.707 178.560 176.000 -0.245 0.000 0.987 326 Q CA 1.015 56.649 55.803 -0.281 0.000 0.858 326 Q CB -0.398 28.205 28.738 -0.225 0.000 0.905 326 Q HN 0.596 nan 8.270 nan 0.000 0.420 327 I N -0.183 120.260 120.570 -0.211 0.000 2.163 327 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 327 I C 2.036 178.037 176.117 -0.194 0.000 1.085 327 I CA 1.305 62.499 61.300 -0.177 0.000 1.347 327 I CB -0.377 37.516 38.000 -0.179 0.000 1.044 327 I HN 0.136 nan 8.210 nan 0.000 0.408 328 Y N 0.320 120.598 120.300 -0.036 0.000 2.200 328 Y HA -0.158 4.391 4.550 -0.001 0.000 0.290 328 Y C 2.670 178.562 175.900 -0.013 0.000 1.137 328 Y CA 0.963 59.094 58.100 0.051 0.000 1.163 328 Y CB -0.892 37.600 38.460 0.054 0.000 0.988 328 Y HN 0.089 nan 8.280 nan 0.000 0.518 329 R N 0.668 121.182 120.500 0.024 0.000 2.075 329 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 329 R C 1.822 178.049 176.300 -0.121 0.000 1.126 329 R CA 1.420 57.481 56.100 -0.066 0.000 0.963 329 R CB -0.071 30.155 30.300 -0.124 0.000 0.858 329 R HN 0.221 nan 8.270 nan 0.000 0.435 330 R N -0.662 119.685 120.500 -0.256 0.000 2.317 330 R HA 0.117 4.457 4.340 -0.001 0.000 0.208 330 R C 0.239 176.380 176.300 -0.265 0.000 0.914 330 R CA 0.498 56.398 56.100 -0.333 0.000 1.060 330 R CB 0.713 30.637 30.300 -0.626 0.000 1.015 330 R HN 0.444 nan 8.270 nan 0.000 0.498 331 G N 1.461 110.176 108.800 -0.142 0.000 2.367 331 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.295 331 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.295 331 G C -0.060 174.926 174.900 0.144 0.000 1.019 331 G CA -0.030 45.094 45.100 0.039 0.000 1.224 331 G HN 0.331 nan 8.290 nan 0.000 0.510 332 Y N -0.701 119.667 120.300 0.112 0.000 2.523 332 Y HA 0.274 4.824 4.550 -0.001 0.000 0.279 332 Y C 2.524 178.486 175.900 0.102 0.000 1.139 332 Y CA 0.290 58.436 58.100 0.076 0.000 1.296 332 Y CB 0.044 38.533 38.460 0.048 0.000 1.045 332 Y HN 0.488 nan 8.280 nan 0.000 0.538 333 L N -1.867 119.544 121.223 0.314 0.000 2.509 333 L HA 0.228 4.567 4.340 -0.001 0.000 0.222 333 L C 1.860 178.864 176.870 0.224 0.000 1.123 333 L CA 1.014 56.014 54.840 0.267 0.000 0.856 333 L CB 0.090 42.347 42.059 0.332 0.000 0.985 333 L HN 0.362 nan 8.230 nan 0.000 0.456 334 G N -1.038 107.881 108.800 0.200 0.000 3.514 334 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.197 334 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.197 334 G C 0.175 175.111 174.900 0.060 0.000 1.098 334 G CA -0.008 45.165 45.100 0.121 0.000 0.884 334 G HN 0.280 nan 8.290 nan 0.000 0.433 335 K N 0.209 120.623 120.400 0.023 0.000 2.395 335 K HA 0.904 5.223 4.320 -0.001 0.000 0.245 335 K C -0.505 175.975 176.600 -0.201 0.000 1.017 335 K CA -0.000 56.184 56.287 -0.171 0.000 0.852 335 K CB 1.789 34.057 32.500 -0.388 0.000 1.311 335 K HN 1.011 nan 8.250 nan 0.000 0.452 336 V N 2.045 121.818 119.914 -0.236 0.000 2.370 336 V HA 0.349 4.468 4.120 -0.001 0.000 0.279 336 V C -1.140 174.818 176.094 -0.227 0.000 1.029 336 V CA -0.543 61.691 62.300 -0.110 0.000 0.870 336 V CB 0.466 32.248 31.823 -0.068 0.000 0.984 336 V HN 0.745 nan 8.190 nan 0.000 0.451 337 Y N 6.065 126.375 120.300 0.016 0.000 2.888 337 Y HA 0.316 4.866 4.550 -0.001 0.000 0.341 337 Y C -1.579 174.283 175.900 -0.063 0.000 1.241 337 Y CA -2.768 55.294 58.100 -0.063 0.000 1.440 337 Y CB 0.124 38.460 38.460 -0.206 0.000 1.517 337 Y HN 0.545 nan 8.280 nan 0.000 0.518 338 P HA -0.291 nan 4.420 nan 0.000 0.218 338 P C 1.282 178.587 177.300 0.009 0.000 1.146 338 P CA 1.797 64.900 63.100 0.004 0.000 0.820 338 P CB 0.259 31.954 31.700 -0.008 0.000 0.778 339 Q N 0.521 120.333 119.800 0.020 0.000 1.921 339 Q HA -0.192 4.148 4.340 -0.001 0.000 0.208 339 Q C 1.893 177.881 176.000 -0.020 0.000 0.994 339 Q CA 1.350 57.155 55.803 0.002 0.000 0.857 339 Q CB -1.039 27.697 28.738 -0.003 0.000 0.925 339 Q HN 0.157 nan 8.270 nan 0.000 0.421 340 K N 0.982 121.341 120.400 -0.068 0.000 2.063 340 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 340 K C 2.353 179.035 176.600 0.136 0.000 1.048 340 K CA 1.219 57.469 56.287 -0.061 0.000 0.928 340 K CB -0.434 31.798 32.500 -0.448 0.000 0.713 340 K HN 0.391 nan 8.250 nan 0.000 0.442 341 A N 1.400 124.307 122.820 0.145 0.000 1.927 341 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 341 A C 2.097 179.690 177.584 0.015 0.000 1.185 341 A CA 1.608 53.727 52.037 0.135 0.000 0.639 341 A CB -0.529 18.499 19.000 0.047 0.000 0.820 341 A HN 0.259 nan 8.150 nan 0.000 0.451 342 L N -0.479 120.726 121.223 -0.031 0.000 2.049 342 L HA -0.026 4.314 4.340 -0.001 0.000 0.203 342 L C 1.784 178.633 176.870 -0.035 0.000 1.074 342 L CA 2.303 57.097 54.840 -0.077 0.000 0.749 342 L CB -0.676 41.357 42.059 -0.044 0.000 0.907 342 L HN 0.305 nan 8.230 nan 0.000 0.439 343 D N -0.851 119.532 120.400 -0.028 0.000 2.137 343 D HA -0.240 4.399 4.640 -0.001 0.000 0.189 343 D C 2.164 178.419 176.300 -0.075 0.000 0.998 343 D CA 1.801 55.755 54.000 -0.077 0.000 0.839 343 D CB -0.379 40.325 40.800 -0.160 0.000 0.962 343 D HN 0.423 nan 8.370 nan 0.000 0.446 344 H N 0.021 119.099 119.070 0.013 0.000 2.321 344 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 344 H C 2.486 177.806 175.328 -0.014 0.000 1.087 344 H CA 0.723 56.779 56.048 0.014 0.000 1.319 344 H CB -0.445 29.349 29.762 0.053 0.000 1.379 344 H HN 0.161 nan 8.280 nan 0.000 0.501 345 L N 0.129 121.404 121.223 0.088 0.000 2.131 345 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 345 L C 2.579 179.450 176.870 0.002 0.000 1.092 345 L CA 0.367 55.217 54.840 0.016 0.000 0.759 345 L CB -0.252 41.767 42.059 -0.066 0.000 0.903 345 L HN 0.133 nan 8.230 nan 0.000 0.435 346 L N -0.667 120.549 121.223 -0.012 0.000 2.044 346 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 346 L C 2.485 179.382 176.870 0.044 0.000 1.075 346 L CA 1.987 56.836 54.840 0.016 0.000 0.747 346 L CB -0.698 41.377 42.059 0.027 0.000 0.903 346 L HN 0.109 nan 8.230 nan 0.000 0.435 347 T N 0.046 114.619 114.554 0.032 0.000 2.607 347 T HA -0.274 4.076 4.350 -0.001 0.000 0.267 347 T C 1.889 176.616 174.700 0.044 0.000 1.049 347 T CA 1.792 63.913 62.100 0.035 0.000 1.162 347 T CB -0.740 68.146 68.868 0.030 0.000 0.863 347 T HN 0.518 nan 8.240 nan 0.000 0.424 348 A N 1.397 124.248 122.820 0.052 0.000 1.948 348 A HA 0.012 4.332 4.320 -0.001 0.000 0.220 348 A C 2.625 180.222 177.584 0.022 0.000 1.177 348 A CA 2.163 54.221 52.037 0.036 0.000 0.636 348 A CB -1.135 17.898 19.000 0.055 0.000 0.815 348 A HN 0.557 nan 8.150 nan 0.000 0.449 349 A N -0.429 122.416 122.820 0.042 0.000 1.898 349 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 349 A C 2.186 179.804 177.584 0.056 0.000 1.181 349 A CA 1.425 53.495 52.037 0.054 0.000 0.620 349 A CB -0.408 18.651 19.000 0.099 0.000 0.819 349 A HN 0.534 nan 8.150 nan 0.000 0.442 350 R N -0.358 120.178 120.500 0.060 0.000 2.280 350 R HA 0.001 4.340 4.340 -0.001 0.000 0.207 350 R C 0.328 176.650 176.300 0.037 0.000 1.043 350 R CA 0.890 57.022 56.100 0.053 0.000 1.006 350 R CB -0.078 30.255 30.300 0.055 0.000 0.885 350 R HN 0.402 nan 8.270 nan 0.000 0.467 351 N N -0.849 117.868 118.700 0.029 0.000 2.235 351 N HA 0.111 4.850 4.740 -0.001 0.000 0.209 351 N C 0.543 176.058 175.510 0.009 0.000 1.122 351 N CA 0.668 53.731 53.050 0.022 0.000 0.845 351 N CB 1.583 40.083 38.487 0.022 0.000 1.004 351 N HN 0.316 nan 8.380 nan 0.000 0.499 352 G N 0.366 109.169 108.800 0.006 0.000 2.195 352 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.224 352 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.224 352 G C 0.171 175.046 174.900 -0.042 0.000 0.990 352 G CA -0.130 44.965 45.100 -0.008 0.000 0.639 352 G HN 0.410 nan 8.290 nan 0.000 0.514 353 Q N 1.607 121.368 119.800 -0.066 0.000 2.247 353 Q HA 0.363 4.702 4.340 -0.001 0.000 0.288 353 Q C 1.489 177.407 176.000 -0.137 0.000 1.079 353 Q CA 0.854 56.566 55.803 -0.151 0.000 0.932 353 Q CB 0.450 29.076 28.738 -0.188 0.000 1.133 353 Q HN 0.597 nan 8.270 nan 0.000 0.377 354 N N 0.775 119.380 118.700 -0.158 0.000 2.515 354 N HA -0.103 4.636 4.740 -0.001 0.000 0.185 354 N C 0.196 175.646 175.510 -0.099 0.000 1.109 354 N CA 0.967 53.956 53.050 -0.102 0.000 0.903 354 N CB 0.219 38.653 38.487 -0.088 0.000 0.969 354 N HN 0.402 nan 8.380 nan 0.000 0.450 355 S N -3.034 112.543 115.700 -0.204 0.000 2.819 355 S HA 0.588 5.057 4.470 -0.001 0.000 0.249 355 S C 1.291 175.902 174.600 0.018 0.000 1.030 355 S CA -0.219 57.907 58.200 -0.124 0.000 1.052 355 S CB 0.199 63.256 63.200 -0.239 0.000 1.017 355 S HN 0.360 nan 8.310 nan 0.000 0.576 356 A N 2.209 125.030 122.820 0.001 0.000 1.970 356 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 356 A C 1.862 179.516 177.584 0.117 0.000 1.170 356 A CA 1.169 53.300 52.037 0.155 0.000 0.645 356 A CB -0.438 18.625 19.000 0.105 0.000 0.816 356 A HN 0.443 nan 8.150 nan 0.000 0.447 357 D N -0.582 119.898 120.400 0.134 0.000 2.087 357 D HA -0.166 4.473 4.640 -0.001 0.000 0.192 357 D C 1.626 178.041 176.300 0.192 0.000 0.993 357 D CA 1.397 55.512 54.000 0.191 0.000 0.828 357 D CB -0.502 40.444 40.800 0.244 0.000 0.968 357 D HN 0.403 nan 8.370 nan 0.000 0.448 358 F N 1.728 121.725 119.950 0.078 0.000 2.120 358 F HA -0.188 4.339 4.527 -0.001 0.000 0.300 358 F C 2.127 177.956 175.800 0.048 0.000 1.095 358 F CA 1.536 59.581 58.000 0.074 0.000 1.249 358 F CB -0.264 38.774 39.000 0.063 0.000 0.995 358 F HN -0.074 nan 8.300 nan 0.000 0.480 359 A N -0.427 122.601 122.820 0.346 0.000 2.209 359 A HA 0.030 4.350 4.320 -0.001 0.000 0.212 359 A C 2.184 179.736 177.584 -0.052 0.000 1.158 359 A CA 1.067 53.214 52.037 0.184 0.000 0.742 359 A CB -0.957 18.147 19.000 0.173 0.000 0.790 359 A HN 0.529 nan 8.150 nan 0.000 0.472 360 I N -1.277 119.218 120.570 -0.125 0.000 2.628 360 I HA -0.067 4.102 4.170 -0.001 0.000 0.255 360 I C 2.848 178.811 176.117 -0.257 0.000 1.119 360 I CA 0.747 61.825 61.300 -0.371 0.000 1.448 360 I CB -0.206 37.358 38.000 -0.726 0.000 1.133 360 I HN 0.314 nan 8.210 nan 0.000 0.438 361 A N 0.599 123.389 122.820 -0.051 0.000 1.892 361 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 361 A C 2.200 179.763 177.584 -0.035 0.000 1.188 361 A CA 1.787 53.856 52.037 0.053 0.000 0.631 361 A CB -0.695 18.247 19.000 -0.095 0.000 0.822 361 A HN 0.466 nan 8.150 nan 0.000 0.447 362 Q N -1.235 118.481 119.800 -0.140 0.000 2.124 362 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 362 Q C 2.001 177.931 176.000 -0.117 0.000 0.977 362 Q CA 1.250 56.999 55.803 -0.089 0.000 0.850 362 Q CB -0.352 28.377 28.738 -0.016 0.000 0.901 362 Q HN 0.583 nan 8.270 nan 0.000 0.429 363 L N -0.083 120.983 121.223 -0.262 0.000 2.189 363 L HA -0.181 4.159 4.340 -0.001 0.000 0.214 363 L C 1.164 177.782 176.870 -0.420 0.000 1.097 363 L CA 1.761 56.348 54.840 -0.421 0.000 0.764 363 L CB -0.175 41.459 42.059 -0.708 0.000 0.900 363 L HN 0.056 nan 8.230 nan 0.000 0.436 364 F N -1.381 118.559 119.950 -0.017 0.000 2.389 364 F HA 0.303 4.830 4.527 -0.001 0.000 0.275 364 F C 2.738 178.540 175.800 0.004 0.000 1.009 364 F CA 0.724 58.726 58.000 0.004 0.000 1.187 364 F CB -1.404 37.614 39.000 0.032 0.000 1.139 364 F HN 0.013 nan 8.300 nan 0.000 0.613 365 S N 0.496 116.317 115.700 0.201 0.000 2.390 365 S HA -0.319 4.151 4.470 -0.001 0.000 0.234 365 S C 1.862 176.499 174.600 0.062 0.000 1.063 365 S CA 2.378 60.640 58.200 0.102 0.000 1.108 365 S CB -1.059 62.173 63.200 0.054 0.000 0.975 365 S HN 0.559 nan 8.310 nan 0.000 0.442 366 Q N -0.273 119.549 119.800 0.038 0.000 2.311 366 Q HA 0.293 4.632 4.340 -0.001 0.000 0.203 366 Q C 1.868 177.885 176.000 0.028 0.000 0.954 366 Q CA 0.379 56.200 55.803 0.029 0.000 0.885 366 Q CB -0.070 28.681 28.738 0.021 0.000 0.963 366 Q HN 0.845 nan 8.270 nan 0.000 0.471 367 G N 2.123 110.942 108.800 0.032 0.000 2.950 367 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.299 367 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.299 367 G C -0.161 174.744 174.900 0.008 0.000 1.310 367 G CA 0.062 45.181 45.100 0.030 0.000 0.994 367 G HN 0.270 nan 8.290 nan 0.000 0.575 368 K N 0.888 121.293 120.400 0.009 0.000 3.415 368 K HA -0.053 4.266 4.320 -0.001 0.000 0.271 368 K C 1.254 177.847 176.600 -0.012 0.000 0.876 368 K CA 1.368 57.655 56.287 0.000 0.000 0.670 368 K CB -1.650 30.851 32.500 0.001 0.000 1.510 368 K HN 2.468 nan 8.250 nan 0.000 0.455 369 G N -1.446 107.348 108.800 -0.010 0.000 2.296 369 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.188 369 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.188 369 G C 0.011 174.900 174.900 -0.017 0.000 1.000 369 G CA -0.056 45.030 45.100 -0.024 0.000 0.672 369 G HN 0.301 nan 8.290 nan 0.000 0.483 370 T N 1.530 116.083 114.554 -0.001 0.000 2.841 370 T HA 0.659 5.008 4.350 -0.001 0.000 0.285 370 T C 0.208 174.951 174.700 0.072 0.000 0.991 370 T CA 0.354 62.469 62.100 0.024 0.000 0.966 370 T CB 1.616 70.474 68.868 -0.018 0.000 0.962 370 T HN 1.007 nan 8.240 nan 0.000 0.438 371 K N 3.318 123.772 120.400 0.091 0.000 2.491 371 K HA 0.228 4.547 4.320 -0.001 0.000 0.279 371 K C -2.425 174.270 176.600 0.158 0.000 1.026 371 K CA -0.885 55.459 56.287 0.096 0.000 1.070 371 K CB -1.148 31.400 32.500 0.079 0.000 0.887 371 K HN 0.422 nan 8.250 nan 0.000 0.481 372 P HA 0.022 nan 4.420 nan 0.000 0.238 372 P C -0.793 176.566 177.300 0.099 0.000 1.729 372 P CA -0.256 62.930 63.100 0.144 0.000 1.055 372 P CB -0.128 31.624 31.700 0.087 0.000 1.980 373 D N 2.383 122.819 120.400 0.059 0.000 2.363 373 D HA -0.005 4.635 4.640 -0.001 0.000 0.263 373 D C -1.477 174.750 176.300 -0.121 0.000 1.258 373 D CA -1.572 52.340 54.000 -0.146 0.000 0.907 373 D CB 1.110 41.642 40.800 -0.446 0.000 1.107 373 D HN 0.127 nan 8.370 nan 0.000 0.495 374 P HA -0.069 nan 4.420 nan 0.000 0.218 374 P C 1.451 178.761 177.300 0.016 0.000 1.152 374 P CA 0.020 63.118 63.100 -0.002 0.000 0.826 374 P CB 0.358 32.050 31.700 -0.013 0.000 0.790 375 L N 0.382 121.591 121.223 -0.023 0.000 2.095 375 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 375 L C 2.504 179.398 176.870 0.040 0.000 1.080 375 L CA 2.404 57.272 54.840 0.046 0.000 0.759 375 L CB -2.033 40.027 42.059 0.002 0.000 0.914 375 L HN -0.070 nan 8.230 nan 0.000 0.439 376 N N -0.097 118.531 118.700 -0.120 0.000 2.036 376 N HA -0.245 4.494 4.740 -0.001 0.000 0.195 376 N C 1.961 177.561 175.510 0.149 0.000 1.037 376 N CA 2.441 55.392 53.050 -0.165 0.000 0.855 376 N CB -1.139 36.859 38.487 -0.814 0.000 1.033 376 N HN 0.602 nan 8.380 nan 0.000 0.423 377 A N -1.337 121.569 122.820 0.144 0.000 2.019 377 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 377 A C 2.142 179.876 177.584 0.250 0.000 1.164 377 A CA 1.739 53.983 52.037 0.346 0.000 0.644 377 A CB -0.652 18.516 19.000 0.280 0.000 0.805 377 A HN 0.815 nan 8.150 nan 0.000 0.449 378 Y N 0.408 120.738 120.300 0.051 0.000 2.337 378 Y HA -0.034 4.516 4.550 -0.001 0.000 0.293 378 Y C 2.084 177.975 175.900 -0.016 0.000 1.123 378 Y CA 1.191 59.296 58.100 0.008 0.000 1.201 378 Y CB -0.272 38.175 38.460 -0.020 0.000 1.011 378 Y HN 0.065 nan 8.280 nan 0.000 0.545 379 V N 0.034 119.851 119.914 -0.162 0.000 2.216 379 V HA -0.315 3.805 4.120 -0.001 0.000 0.243 379 V C 2.133 178.024 176.094 -0.340 0.000 1.044 379 V CA 2.372 64.436 62.300 -0.393 0.000 0.995 379 V CB -1.259 30.255 31.823 -0.514 0.000 0.633 379 V HN 0.292 nan 8.190 nan 0.000 0.446 380 F N 0.846 120.775 119.950 -0.035 0.000 2.202 380 F HA -0.188 4.338 4.527 -0.001 0.000 0.301 380 F C 2.853 178.626 175.800 -0.045 0.000 1.082 380 F CA 1.677 59.676 58.000 -0.003 0.000 1.313 380 F CB -0.947 38.100 39.000 0.079 0.000 1.024 380 F HN 0.157 nan 8.300 nan 0.000 0.495 381 S N -0.472 115.275 115.700 0.078 0.000 2.356 381 S HA -0.203 4.267 4.470 -0.001 0.000 0.223 381 S C 2.170 176.738 174.600 -0.052 0.000 1.032 381 S CA 1.278 59.470 58.200 -0.013 0.000 1.005 381 S CB -0.169 63.041 63.200 0.017 0.000 0.867 381 S HN 0.316 nan 8.310 nan 0.000 0.449 382 Q N 0.634 120.321 119.800 -0.188 0.000 2.172 382 Q HA 0.105 4.445 4.340 -0.001 0.000 0.200 382 Q C 2.321 178.256 176.000 -0.109 0.000 0.964 382 Q CA 0.871 56.548 55.803 -0.210 0.000 0.855 382 Q CB -0.550 27.920 28.738 -0.447 0.000 0.918 382 Q HN 0.554 nan 8.270 nan 0.000 0.444 383 L N 0.004 121.172 121.223 -0.092 0.000 1.976 383 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 383 L C 2.430 179.328 176.870 0.047 0.000 1.071 383 L CA 1.263 56.089 54.840 -0.023 0.000 0.746 383 L CB -0.744 41.322 42.059 0.012 0.000 0.890 383 L HN 0.121 nan 8.230 nan 0.000 0.432 384 A N 0.489 123.371 122.820 0.103 0.000 1.948 384 A HA -0.318 4.002 4.320 -0.001 0.000 0.220 384 A C 2.582 180.244 177.584 0.131 0.000 1.177 384 A CA 2.639 54.771 52.037 0.158 0.000 0.636 384 A CB -0.897 18.254 19.000 0.251 0.000 0.815 384 A HN 0.401 nan 8.150 nan 0.000 0.449 385 K N -0.615 119.838 120.400 0.088 0.000 2.228 385 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 385 K C 2.264 178.896 176.600 0.054 0.000 1.045 385 K CA 2.157 58.487 56.287 0.073 0.000 0.931 385 K CB -1.565 30.956 32.500 0.035 0.000 0.727 385 K HN 1.131 nan 8.250 nan 0.000 0.458 386 A N 0.574 123.419 122.820 0.042 0.000 1.948 386 A HA -0.320 3.999 4.320 -0.001 0.000 0.220 386 A C 2.349 179.952 177.584 0.031 0.000 1.177 386 A CA 2.158 54.213 52.037 0.029 0.000 0.636 386 A CB -0.544 18.471 19.000 0.025 0.000 0.815 386 A HN 0.769 nan 8.150 nan 0.000 0.449 387 Q N -1.178 118.647 119.800 0.043 0.000 2.197 387 Q HA -0.123 4.216 4.340 -0.001 0.000 0.207 387 Q C 1.010 177.024 176.000 0.023 0.000 0.984 387 Q CA 2.797 58.617 55.803 0.027 0.000 0.869 387 Q CB -0.644 28.113 28.738 0.032 0.000 0.906 387 Q HN 1.002 nan 8.270 nan 0.000 0.426 388 D N -1.356 119.066 120.400 0.035 0.000 3.090 388 D HA -0.180 4.460 4.640 -0.001 0.000 0.215 388 D C 0.160 176.477 176.300 0.029 0.000 1.140 388 D CA 0.958 54.977 54.000 0.031 0.000 0.937 388 D CB -2.657 38.156 40.800 0.021 0.000 1.108 388 D HN 0.676 nan 8.370 nan 0.000 0.420 389 T N -4.260 110.312 114.554 0.031 0.000 2.922 389 T HA 0.615 4.965 4.350 -0.001 0.000 0.285 389 T C -1.361 173.362 174.700 0.038 0.000 1.005 389 T CA -0.874 61.238 62.100 0.020 0.000 1.061 389 T CB 2.084 70.949 68.868 -0.006 0.000 1.007 389 T HN -0.042 nan 8.240 nan 0.000 0.502 390 P HA -0.139 nan 4.420 nan 0.000 0.216 390 P C 1.207 178.547 177.300 0.066 0.000 1.154 390 P CA 1.216 64.342 63.100 0.043 0.000 0.865 390 P CB 0.102 31.821 31.700 0.031 0.000 0.789 391 E N -0.530 119.703 120.200 0.055 0.000 2.031 391 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 391 E C 2.126 178.866 176.600 0.232 0.000 0.994 391 E CA 1.610 58.067 56.400 0.095 0.000 0.800 391 E CB -1.300 28.390 29.700 -0.017 0.000 0.752 391 E HN 0.130 nan 8.360 nan 0.000 0.447 392 A N 1.278 124.227 122.820 0.216 0.000 1.835 392 A HA -0.285 4.035 4.320 -0.001 0.000 0.215 392 A C 2.130 179.848 177.584 0.223 0.000 1.199 392 A CA 2.009 54.267 52.037 0.370 0.000 0.615 392 A CB -1.143 18.016 19.000 0.264 0.000 0.838 392 A HN 0.319 nan 8.150 nan 0.000 0.444 393 N N 0.004 118.786 118.700 0.138 0.000 2.182 393 N HA -0.226 4.514 4.740 -0.001 0.000 0.192 393 N C 1.462 177.031 175.510 0.099 0.000 1.007 393 N CA 2.086 55.194 53.050 0.097 0.000 0.873 393 N CB -0.267 38.262 38.487 0.069 0.000 0.998 393 N HN 0.554 nan 8.380 nan 0.000 0.436 394 D N -0.770 119.701 120.400 0.118 0.000 2.137 394 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 394 D C 2.127 178.493 176.300 0.110 0.000 0.970 394 D CA 1.244 55.307 54.000 0.106 0.000 0.837 394 D CB -0.172 40.690 40.800 0.104 0.000 0.981 394 D HN 0.286 nan 8.370 nan 0.000 0.475 395 L N 1.200 122.510 121.223 0.145 0.000 2.201 395 L HA 0.188 4.527 4.340 -0.001 0.000 0.212 395 L C 2.705 179.605 176.870 0.050 0.000 1.105 395 L CA 2.045 56.936 54.840 0.085 0.000 0.775 395 L CB -1.758 40.316 42.059 0.024 0.000 0.913 395 L HN 0.236 nan 8.230 nan 0.000 0.440 396 A N -0.606 122.255 122.820 0.067 0.000 1.972 396 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 396 A C 2.621 180.271 177.584 0.111 0.000 1.169 396 A CA 2.671 54.758 52.037 0.083 0.000 0.635 396 A CB -1.297 nan 19.000 nan 0.000 0.810 396 A HN 0.838 nan 8.150 nan 0.000 0.446 397 T N -1.454 113.153 114.554 0.087 0.000 2.614 397 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 397 T C 2.271 177.009 174.700 0.063 0.000 1.055 397 T CA 3.728 65.873 62.100 0.075 0.000 1.162 397 T CB -0.917 67.988 68.868 0.062 0.000 0.863 397 T HN 0.687 nan 8.240 nan 0.000 0.414 398 Q N 0.362 120.195 119.800 0.056 0.000 2.077 398 Q HA 0.151 4.490 4.340 -0.001 0.000 0.206 398 Q C 2.908 178.932 176.000 0.040 0.000 0.989 398 Q CA 3.300 59.128 55.803 0.043 0.000 0.853 398 Q CB -1.845 26.919 28.738 0.043 0.000 0.907 398 Q HN 1.319 nan 8.270 nan 0.000 0.418 399 L N 0.195 121.454 121.223 0.059 0.000 2.265 399 L HA -0.107 4.232 4.340 -0.001 0.000 0.215 399 L C 2.294 179.204 176.870 0.066 0.000 1.117 399 L CA 2.656 57.542 54.840 0.077 0.000 0.782 399 L CB -1.281 40.845 42.059 0.111 0.000 0.914 399 L HN 0.744 nan 8.230 nan 0.000 0.441 400 E N 0.241 120.479 120.200 0.064 0.000 2.072 400 E HA 0.106 4.456 4.350 -0.001 0.000 0.191 400 E C 1.610 178.144 176.600 -0.109 0.000 0.985 400 E CA 0.679 57.054 56.400 -0.042 0.000 0.801 400 E CB -0.088 29.633 29.700 0.036 0.000 0.750 400 E HN 0.838 nan 8.360 nan 0.000 0.452 410 E N 0.784 121.002 120.200 0.029 0.000 2.097 410 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 410 E C 1.907 178.530 176.600 0.039 0.000 1.000 410 E CA 1.408 57.819 56.400 0.018 0.000 0.804 410 E CB -0.249 29.453 29.700 0.003 0.000 0.740 410 E HN 0.629 nan 8.360 nan 0.000 0.454 411 G N 0.914 109.780 108.800 0.109 0.000 2.404 411 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.215 411 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.215 411 G C 1.568 176.493 174.900 0.041 0.000 1.174 411 G CA 0.647 45.835 45.100 0.147 0.000 0.780 411 G HN 0.108 nan 8.290 nan 0.000 0.537 412 Q N 0.204 120.056 119.800 0.086 0.000 2.268 412 Q HA -0.109 4.231 4.340 -0.001 0.000 0.210 412 Q C 2.400 178.383 176.000 -0.028 0.000 0.988 412 Q CA 1.727 57.531 55.803 0.002 0.000 0.883 412 Q CB -0.260 28.501 28.738 0.038 0.000 0.911 412 Q HN 0.603 nan 8.270 nan 0.000 0.430 413 R N -1.012 119.480 120.500 -0.013 0.000 2.055 413 R HA -0.094 4.245 4.340 -0.001 0.000 0.228 413 R C 2.333 178.604 176.300 -0.049 0.000 1.143 413 R CA 1.576 57.661 56.100 -0.025 0.000 0.945 413 R CB -0.774 29.518 30.300 -0.014 0.000 0.841 413 R HN 0.343 nan 8.270 nan 0.000 0.429 414 L N 0.400 121.589 121.223 -0.057 0.000 2.263 414 L HA -0.091 4.248 4.340 -0.001 0.000 0.216 414 L C 2.470 179.256 176.870 -0.140 0.000 1.111 414 L CA 2.069 56.855 54.840 -0.090 0.000 0.773 414 L CB -1.288 40.713 42.059 -0.097 0.000 0.906 414 L HN 0.190 nan 8.230 nan 0.000 0.439 415 V N -1.053 118.773 119.914 -0.146 0.000 2.239 415 V HA -0.239 3.881 4.120 -0.001 0.000 0.242 415 V C 2.820 178.843 176.094 -0.118 0.000 1.038 415 V CA 1.608 63.802 62.300 -0.176 0.000 1.002 415 V CB -0.736 30.978 31.823 -0.182 0.000 0.641 415 V HN 0.703 nan 8.190 nan 0.000 0.449 416 Q N 0.146 119.897 119.800 -0.081 0.000 2.133 416 Q HA -0.300 4.040 4.340 -0.001 0.000 0.208 416 Q C 2.148 178.118 176.000 -0.049 0.000 0.991 416 Q CA 2.164 57.934 55.803 -0.055 0.000 0.867 416 Q CB -0.678 28.037 28.738 -0.039 0.000 0.911 416 Q HN 0.795 nan 8.270 nan 0.000 0.417 417 Q N 0.456 120.224 119.800 -0.053 0.000 1.956 417 Q HA -0.269 4.071 4.340 -0.001 0.000 0.208 417 Q C 2.026 178.001 176.000 -0.041 0.000 0.998 417 Q CA 2.133 57.911 55.803 -0.042 0.000 0.855 417 Q CB -0.090 28.621 28.738 -0.044 0.000 0.928 417 Q HN 0.292 nan 8.270 nan 0.000 0.418 418 E N 0.215 120.376 120.200 -0.064 0.000 2.023 418 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 418 E C 1.925 178.506 176.600 -0.032 0.000 1.003 418 E CA 1.474 57.844 56.400 -0.049 0.000 0.809 418 E CB -0.671 28.967 29.700 -0.104 0.000 0.755 418 E HN 0.382 nan 8.360 nan 0.000 0.449 419 L N 0.632 121.824 121.223 -0.051 0.000 1.963 419 L HA -0.222 4.118 4.340 -0.001 0.000 0.220 419 L C 2.327 179.189 176.870 -0.014 0.000 1.076 419 L CA 2.955 57.776 54.840 -0.031 0.000 0.772 419 L CB -1.233 40.800 42.059 -0.043 0.000 0.892 419 L HN 0.244 nan 8.230 nan 0.000 0.435 420 A N -1.078 121.731 122.820 -0.018 0.000 2.067 420 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 420 A C 2.251 179.833 177.584 -0.003 0.000 1.158 420 A CA 1.408 53.440 52.037 -0.009 0.000 0.661 420 A CB -1.039 17.953 19.000 -0.013 0.000 0.801 420 A HN 0.619 nan 8.150 nan 0.000 0.452 421 A N -0.802 122.016 122.820 -0.004 0.000 2.206 421 A HA 0.065 4.384 4.320 -0.001 0.000 0.211 421 A C 2.084 179.676 177.584 0.013 0.000 1.158 421 A CA 0.866 52.905 52.037 0.004 0.000 0.761 421 A CB -0.284 18.718 19.000 0.004 0.000 0.801 421 A HN 0.539 nan 8.150 nan 0.000 0.473 422 R N -1.060 119.449 120.500 0.015 0.000 2.112 422 R HA 0.025 4.364 4.340 -0.001 0.000 0.216 422 R C 1.787 178.101 176.300 0.024 0.000 1.080 422 R CA 0.787 56.901 56.100 0.024 0.000 0.996 422 R CB -0.108 30.209 30.300 0.028 0.000 0.902 422 R HN 0.425 nan 8.270 nan 0.000 0.449 423 G N 0.628 109.440 108.800 0.021 0.000 3.440 423 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.263 423 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.263 423 G C 0.294 175.206 174.900 0.020 0.000 1.236 423 G CA -0.191 44.924 45.100 0.025 0.000 0.927 423 G HN 0.108 nan 8.290 nan 0.000 0.530 429 T N 2.238 116.799 114.554 0.013 0.000 2.907 429 T HA 0.507 4.857 4.350 -0.001 0.000 0.284 429 T C 0.111 174.816 174.700 0.008 0.000 1.004 429 T CA -0.598 61.506 62.100 0.007 0.000 1.063 429 T CB 0.351 69.219 68.868 0.001 0.000 0.992 429 T HN 0.432 nan 8.240 nan 0.000 0.483 430 L N 3.178 124.405 121.223 0.007 0.000 2.477 430 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 430 L C 0.790 177.661 176.870 0.001 0.000 1.157 430 L CA 0.215 55.061 54.840 0.011 0.000 0.889 430 L CB 0.102 42.168 42.059 0.011 0.000 1.158 430 L HN 0.520 nan 8.230 nan 0.000 0.473 431 Q N 4.927 124.734 119.800 0.011 0.000 2.431 431 Q HA 0.423 4.763 4.340 -0.001 0.000 0.249 431 Q C -1.046 174.949 176.000 -0.008 0.000 1.025 431 Q CA -0.677 55.117 55.803 -0.014 0.000 0.835 431 Q CB 1.499 30.245 28.738 0.013 0.000 1.207 431 Q HN 0.437 nan 8.270 nan 0.000 0.490 432 L N 1.201 122.393 121.223 -0.052 0.000 2.365 432 L HA 0.526 4.865 4.340 -0.001 0.000 0.267 432 L C -0.244 176.537 176.870 -0.150 0.000 1.033 432 L CA -0.635 54.204 54.840 -0.001 0.000 0.802 432 L CB 0.733 42.802 42.059 0.017 0.000 1.267 432 L HN 0.467 nan 8.230 nan 0.000 0.457 433 H N -0.778 118.310 119.070 0.029 0.000 2.834 433 H HA 0.869 5.425 4.556 -0.001 0.000 0.369 433 H C -1.050 174.292 175.328 0.023 0.000 1.174 433 H CA -0.744 55.323 56.048 0.031 0.000 1.165 433 H CB 2.007 31.790 29.762 0.034 0.000 1.820 433 H HN 0.699 nan 8.280 nan 0.000 0.558 434 A N 2.341 125.247 122.820 0.143 0.000 2.402 434 A HA 0.588 4.907 4.320 -0.001 0.000 0.291 434 A C -1.424 176.208 177.584 0.080 0.000 1.051 434 A CA -0.626 51.461 52.037 0.083 0.000 0.716 434 A CB 0.489 19.516 19.000 0.044 0.000 1.223 434 A HN 0.520 nan 8.150 nan 0.000 0.425 435 L N 0.946 122.207 121.223 0.062 0.000 2.319 435 L HA 0.834 5.174 4.340 -0.001 0.000 0.267 435 L C 0.788 177.674 176.870 0.026 0.000 1.011 435 L CA -1.124 53.743 54.840 0.045 0.000 0.818 435 L CB 1.373 43.453 42.059 0.036 0.000 1.316 435 L HN 0.830 nan 8.230 nan 0.000 0.432 436 Q N 0.132 119.943 119.800 0.018 0.000 2.313 436 Q HA 0.441 4.781 4.340 -0.001 0.000 0.266 436 Q C 0.300 176.304 176.000 0.007 0.000 0.989 436 Q CA 0.159 55.968 55.803 0.009 0.000 0.890 436 Q CB 0.213 28.953 28.738 0.002 0.000 1.200 436 Q HN 0.766 nan 8.270 nan 0.000 0.396 437 E N 1.433 121.637 120.200 0.006 0.000 2.346 437 E HA 0.465 4.814 4.350 -0.001 0.000 0.317 437 E C 0.606 177.207 176.600 0.001 0.000 1.404 437 E CA 0.346 56.749 56.400 0.004 0.000 1.534 437 E CB -1.341 28.362 29.700 0.005 0.000 1.309 437 E HN 1.181 nan 8.360 nan 0.000 0.499 438 E N 0.000 120.200 120.200 -0.000 0.000 2.725 438 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 438 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 438 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440