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 1fds_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT XXXXXVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFGDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 R N -0.079 120.392 120.500 -0.049 0.000 2.075 2 R HA 0.061 4.401 4.340 -0.000 0.000 0.226 2 R C 0.155 176.448 176.300 -0.012 0.000 1.114 2 R CA 1.619 57.699 56.100 -0.033 0.000 0.972 2 R CB -0.624 29.648 30.300 -0.047 0.000 0.869 2 R HN 0.732 nan 8.270 nan 0.000 0.437 3 T N 2.433 116.958 114.554 -0.049 0.000 2.737 3 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 3 T C -0.053 174.744 174.700 0.160 0.000 0.922 3 T CA -0.178 61.953 62.100 0.051 0.000 1.079 3 T CB 1.556 70.449 68.868 0.042 0.000 0.892 3 T HN -0.207 nan 8.240 nan 0.000 0.514 4 V N 5.430 125.436 119.914 0.153 0.000 2.432 4 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 4 V C 0.238 176.439 176.094 0.177 0.000 1.046 4 V CA -0.498 61.916 62.300 0.190 0.000 0.945 4 V CB 0.981 32.926 31.823 0.204 0.000 0.992 4 V HN 0.638 nan 8.190 nan 0.000 0.471 5 V N 6.702 126.722 119.914 0.175 0.000 2.495 5 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 5 V C -0.340 175.809 176.094 0.092 0.000 1.031 5 V CA -0.620 61.735 62.300 0.090 0.000 0.871 5 V CB 1.895 33.731 31.823 0.022 0.000 0.988 5 V HN 0.724 nan 8.190 nan 0.000 0.432 6 L N 6.137 127.354 121.223 -0.009 0.000 2.349 6 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 6 L C -1.112 175.692 176.870 -0.109 0.000 0.996 6 L CA -0.228 54.584 54.840 -0.047 0.000 0.825 6 L CB 1.286 43.217 42.059 -0.213 0.000 1.243 6 L HN 0.583 nan 8.230 nan 0.000 0.412 7 I N 3.584 124.106 120.570 -0.079 0.000 2.465 7 I HA 0.417 4.586 4.170 -0.000 0.000 0.291 7 I C 0.107 176.175 176.117 -0.082 0.000 1.014 7 I CA -0.558 60.682 61.300 -0.101 0.000 1.093 7 I CB 2.329 40.251 38.000 -0.129 0.000 1.267 7 I HN 0.576 nan 8.210 nan 0.000 0.431 8 T N 0.925 115.435 114.554 -0.073 0.000 2.928 8 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 8 T C 0.707 175.382 174.700 -0.043 0.000 1.008 8 T CA -0.118 61.954 62.100 -0.046 0.000 1.057 8 T CB 1.586 70.437 68.868 -0.028 0.000 1.018 8 T HN 1.149 nan 8.240 nan 0.000 0.493 9 G N 0.582 109.365 108.800 -0.029 0.000 2.353 9 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.294 9 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.294 9 G C 0.425 175.295 174.900 -0.049 0.000 1.077 9 G CA -0.182 44.903 45.100 -0.025 0.000 1.098 9 G HN 1.029 nan 8.290 nan 0.000 0.511 10 C N 0.811 120.071 119.300 -0.068 0.000 2.693 10 C HA 0.329 4.789 4.460 -0.000 0.000 0.286 10 C C 2.595 177.522 174.990 -0.104 0.000 1.277 10 C CA 0.551 59.507 59.018 -0.104 0.000 1.705 10 C CB -1.024 26.633 27.740 -0.139 0.000 1.879 10 C HN 0.971 nan 8.230 nan 0.000 0.607 11 S N 0.989 116.650 115.700 -0.065 0.000 2.453 11 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 11 S C 0.694 175.262 174.600 -0.055 0.000 1.005 11 S CA 0.880 59.046 58.200 -0.056 0.000 0.949 11 S CB -0.178 63.007 63.200 -0.024 0.000 0.774 11 S HN 0.725 nan 8.310 nan 0.000 0.510 12 S N -1.680 113.994 115.700 -0.042 0.000 2.655 12 S HA 0.685 5.154 4.470 -0.000 0.000 0.266 12 S C 0.369 174.979 174.600 0.016 0.000 1.149 12 S CA -0.482 57.707 58.200 -0.019 0.000 0.818 12 S CB 0.607 63.811 63.200 0.006 0.000 1.130 12 S HN 1.646 nan 8.310 nan 0.000 0.476 13 G N 0.935 109.786 108.800 0.085 0.000 2.564 13 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.273 13 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.273 13 G C 0.585 175.584 174.900 0.165 0.000 1.242 13 G CA 0.124 45.303 45.100 0.132 0.000 0.951 13 G HN 1.104 nan 8.290 nan 0.000 0.564 14 I N 2.061 122.672 120.570 0.069 0.000 2.208 14 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 14 I C 3.143 179.193 176.117 -0.112 0.000 1.097 14 I CA 2.672 63.963 61.300 -0.014 0.000 1.363 14 I CB -1.872 36.109 38.000 -0.033 0.000 1.051 14 I HN 0.774 nan 8.210 nan 0.000 0.413 15 G N 0.582 109.315 108.800 -0.112 0.000 2.418 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 15 G C 1.878 176.682 174.900 -0.160 0.000 1.158 15 G CA 0.782 45.784 45.100 -0.162 0.000 0.771 15 G HN 0.397 nan 8.290 nan 0.000 0.545 16 L N -0.613 120.534 121.223 -0.127 0.000 1.994 16 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 16 L C 2.810 179.535 176.870 -0.242 0.000 1.071 16 L CA 1.642 56.363 54.840 -0.199 0.000 0.745 16 L CB -0.371 41.561 42.059 -0.213 0.000 0.892 16 L HN 0.252 nan 8.230 nan 0.000 0.431 17 H N -0.749 118.237 119.070 -0.139 0.000 2.353 17 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 17 H C 2.164 177.386 175.328 -0.176 0.000 1.090 17 H CA 1.954 57.923 56.048 -0.132 0.000 1.327 17 H CB -0.074 29.629 29.762 -0.098 0.000 1.383 17 H HN 0.336 nan 8.280 nan 0.000 0.508 18 L N 1.108 122.251 121.223 -0.132 0.000 2.017 18 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 18 L C 2.638 179.369 176.870 -0.233 0.000 1.073 18 L CA 1.769 56.460 54.840 -0.248 0.000 0.745 18 L CB -0.825 40.958 42.059 -0.459 0.000 0.894 18 L HN 0.155 nan 8.230 nan 0.000 0.432 19 A N -0.636 122.048 122.820 -0.226 0.000 1.883 19 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 19 A C 2.298 179.761 177.584 -0.201 0.000 1.186 19 A CA 2.804 54.709 52.037 -0.219 0.000 0.624 19 A CB -1.424 17.438 19.000 -0.230 0.000 0.822 19 A HN 0.535 nan 8.150 nan 0.000 0.444 20 V N -1.926 117.872 119.914 -0.194 0.000 2.548 20 V HA -0.114 4.005 4.120 -0.000 0.000 0.249 20 V C 2.375 178.405 176.094 -0.108 0.000 1.055 20 V CA 2.203 64.409 62.300 -0.156 0.000 1.065 20 V CB -1.020 30.704 31.823 -0.166 0.000 0.681 20 V HN 0.491 nan 8.190 nan 0.000 0.462 21 R N 1.073 121.509 120.500 -0.106 0.000 2.083 21 R HA -0.026 4.314 4.340 -0.000 0.000 0.237 21 R C 2.037 178.272 176.300 -0.108 0.000 1.137 21 R CA 2.163 58.213 56.100 -0.083 0.000 0.951 21 R CB -1.054 29.197 30.300 -0.083 0.000 0.851 21 R HN 0.590 nan 8.270 nan 0.000 0.434 22 L N -0.290 120.817 121.223 -0.194 0.000 2.072 22 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 22 L C 2.533 179.375 176.870 -0.047 0.000 1.079 22 L CA 1.283 55.951 54.840 -0.287 0.000 0.752 22 L CB -0.609 41.157 42.059 -0.488 0.000 0.906 22 L HN 0.354 nan 8.230 nan 0.000 0.436 23 A N -0.202 122.584 122.820 -0.056 0.000 1.969 23 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 23 A C 2.357 179.957 177.584 0.027 0.000 1.169 23 A CA 1.809 53.843 52.037 -0.004 0.000 0.635 23 A CB -0.510 18.452 19.000 -0.063 0.000 0.810 23 A HN 0.502 nan 8.150 nan 0.000 0.445 24 S N -0.621 115.085 115.700 0.010 0.000 2.575 24 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 24 S C 0.219 174.848 174.600 0.048 0.000 0.966 24 S CA 0.195 58.408 58.200 0.022 0.000 0.911 24 S CB -0.636 62.565 63.200 0.003 0.000 0.780 24 S HN 0.475 nan 8.310 nan 0.000 0.514 25 D N 3.090 123.544 120.400 0.090 0.000 2.533 25 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 25 D C -1.448 174.905 176.300 0.089 0.000 1.137 25 D CA -1.165 52.909 54.000 0.124 0.000 0.867 25 D CB 0.888 41.858 40.800 0.283 0.000 1.170 25 D HN 0.035 nan 8.370 nan 0.000 0.474 26 P HA -0.195 nan 4.420 nan 0.000 0.217 26 P C 1.133 178.448 177.300 0.025 0.000 1.148 26 P CA 1.208 64.331 63.100 0.037 0.000 0.828 26 P CB 0.024 31.742 31.700 0.031 0.000 0.783 27 S N -1.153 114.563 115.700 0.026 0.000 2.447 27 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 27 S C 1.159 175.737 174.600 -0.037 0.000 1.006 27 S CA 0.591 58.782 58.200 -0.016 0.000 0.957 27 S CB -1.106 62.065 63.200 -0.048 0.000 0.773 27 S HN 0.219 nan 8.310 nan 0.000 0.507 28 Q N 0.302 120.099 119.800 -0.005 0.000 2.481 28 Q HA -0.169 4.171 4.340 -0.000 0.000 0.272 28 Q C 0.842 176.795 176.000 -0.077 0.000 1.157 28 Q CA 0.728 56.525 55.803 -0.009 0.000 0.935 28 Q CB -2.421 26.313 28.738 -0.007 0.000 1.338 28 Q HN 0.936 nan 8.270 nan 0.000 0.494 29 S N -1.531 114.047 115.700 -0.204 0.000 2.575 29 S HA 0.219 4.689 4.470 -0.000 0.000 0.215 29 S C 0.140 174.433 174.600 -0.512 0.000 0.966 29 S CA -0.233 57.730 58.200 -0.396 0.000 0.911 29 S CB 0.273 63.138 63.200 -0.558 0.000 0.780 29 S HN 0.283 nan 8.310 nan 0.000 0.514 30 F N 1.897 121.839 119.950 -0.013 0.000 2.480 30 F HA 0.706 5.234 4.527 0.001 0.000 0.329 30 F C 0.024 175.804 175.800 -0.034 0.000 1.091 30 F CA -1.212 56.777 58.000 -0.018 0.000 0.972 30 F CB 1.575 40.560 39.000 -0.025 0.000 1.150 30 F HN -0.121 nan 8.300 nan 0.000 0.467 31 K N 2.328 122.823 120.400 0.157 0.000 2.307 31 K HA 0.684 5.004 4.320 -0.000 0.000 0.263 31 K C -1.863 174.734 176.600 -0.005 0.000 0.973 31 K CA -0.442 55.858 56.287 0.022 0.000 0.846 31 K CB 1.313 33.815 32.500 0.004 0.000 1.100 31 K HN 0.446 nan 8.250 nan 0.000 0.438 32 V N 5.796 125.643 119.914 -0.112 0.000 2.417 32 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 32 V C -1.043 174.907 176.094 -0.241 0.000 1.024 32 V CA -0.765 61.466 62.300 -0.115 0.000 0.861 32 V CB 0.909 32.663 31.823 -0.116 0.000 0.985 32 V HN 0.642 nan 8.190 nan 0.000 0.436 33 Y N 3.111 123.391 120.300 -0.033 0.000 2.434 33 Y HA 0.623 5.173 4.550 0.000 0.000 0.341 33 Y C 0.671 176.528 175.900 -0.072 0.000 0.965 33 Y CA -0.385 57.697 58.100 -0.030 0.000 1.205 33 Y CB 1.358 39.812 38.460 -0.011 0.000 1.121 33 Y HN 0.707 nan 8.280 nan 0.000 0.507 34 A N 3.047 125.867 122.820 0.001 0.000 2.269 34 A HA 0.543 4.863 4.320 -0.000 0.000 0.302 34 A C 0.293 177.866 177.584 -0.020 0.000 1.266 34 A CA -0.462 51.534 52.037 -0.069 0.000 0.894 34 A CB -0.103 18.785 19.000 -0.187 0.000 1.147 34 A HN 0.665 nan 8.150 nan 0.000 0.537 35 T N 0.648 115.193 114.554 -0.015 0.000 2.925 35 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 35 T C -0.511 174.182 174.700 -0.010 0.000 1.021 35 T CA -0.557 61.548 62.100 0.008 0.000 1.042 35 T CB 0.742 69.622 68.868 0.020 0.000 1.037 35 T HN 0.368 nan 8.240 nan 0.000 0.481 36 L N 1.647 122.874 121.223 0.008 0.000 2.393 36 L HA 0.603 4.943 4.340 -0.000 0.000 0.260 36 L C 1.538 178.420 176.870 0.019 0.000 1.002 36 L CA -0.972 53.870 54.840 0.004 0.000 0.818 36 L CB 1.977 44.038 42.059 0.003 0.000 1.369 36 L HN 0.730 nan 8.230 nan 0.000 0.412 37 R N 0.040 120.551 120.500 0.018 0.000 2.075 37 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 37 R C -0.580 175.736 176.300 0.027 0.000 1.126 37 R CA 1.194 57.308 56.100 0.024 0.000 0.963 37 R CB 0.305 30.618 30.300 0.022 0.000 0.858 37 R HN 0.651 nan 8.270 nan 0.000 0.435 38 D N 0.343 120.759 120.400 0.026 0.000 2.549 38 D HA 0.122 4.762 4.640 -0.000 0.000 0.251 38 D C 0.635 176.958 176.300 0.037 0.000 1.153 38 D CA -0.288 53.730 54.000 0.030 0.000 0.861 38 D CB 2.033 42.849 40.800 0.027 0.000 1.207 38 D HN 0.075 nan 8.370 nan 0.000 0.543 39 L N 2.019 123.271 121.223 0.047 0.000 2.265 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 39 L C 2.350 179.260 176.870 0.067 0.000 1.117 39 L CA 1.126 56.005 54.840 0.065 0.000 0.782 39 L CB -0.232 41.872 42.059 0.075 0.000 0.914 39 L HN 0.329 nan 8.230 nan 0.000 0.441 40 K N -0.295 120.135 120.400 0.050 0.000 2.442 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 40 K C 1.415 178.043 176.600 0.048 0.000 1.044 40 K CA 1.519 57.834 56.287 0.047 0.000 0.948 40 K CB -0.462 32.059 32.500 0.034 0.000 0.762 40 K HN 0.302 nan 8.250 nan 0.000 0.472 41 T N -1.487 113.093 114.554 0.043 0.000 3.122 41 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 41 T C 1.588 176.309 174.700 0.035 0.000 1.067 41 T CA -0.134 61.985 62.100 0.032 0.000 0.966 41 T CB 0.178 69.056 68.868 0.017 0.000 1.002 41 T HN 0.517 nan 8.240 nan 0.000 0.542 42 Q N 0.963 120.805 119.800 0.070 0.000 2.488 42 Q HA 0.139 4.479 4.340 -0.000 0.000 0.211 42 Q C 2.168 178.251 176.000 0.139 0.000 0.967 42 Q CA 0.937 56.790 55.803 0.083 0.000 0.926 42 Q CB -0.795 28.058 28.738 0.192 0.000 0.992 42 Q HN 0.492 nan 8.270 nan 0.000 0.506 43 G N 1.971 110.856 108.800 0.141 0.000 2.476 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 43 G C 1.553 176.510 174.900 0.095 0.000 1.164 43 G CA 0.792 45.984 45.100 0.153 0.000 0.768 43 G HN 0.318 nan 8.290 nan 0.000 0.560 44 R N -0.466 120.047 120.500 0.022 0.000 2.096 44 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 44 R C 2.483 178.732 176.300 -0.084 0.000 1.127 44 R CA 0.787 56.872 56.100 -0.024 0.000 0.968 44 R CB -0.458 29.818 30.300 -0.040 0.000 0.861 44 R HN 0.319 nan 8.270 nan 0.000 0.440 45 L N -0.202 120.930 121.223 -0.152 0.000 2.017 45 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 45 L C 1.573 178.248 176.870 -0.325 0.000 1.073 45 L CA 1.911 56.566 54.840 -0.309 0.000 0.745 45 L CB -0.507 41.286 42.059 -0.443 0.000 0.894 45 L HN 0.312 nan 8.230 nan 0.000 0.432 46 W N 0.586 121.859 121.300 -0.046 0.000 2.402 46 W HA -0.181 4.479 4.660 -0.001 0.000 0.286 46 W C 2.587 179.083 176.519 -0.038 0.000 1.221 46 W CA 0.955 58.277 57.345 -0.039 0.000 1.257 46 W CB -0.075 29.368 29.460 -0.028 0.000 1.120 46 W HN 0.291 nan 8.180 nan 0.000 0.551 47 E N 0.600 120.890 120.200 0.152 0.000 2.072 47 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 47 E C 2.270 178.887 176.600 0.028 0.000 0.985 47 E CA 1.393 57.842 56.400 0.081 0.000 0.801 47 E CB -0.198 29.530 29.700 0.046 0.000 0.750 47 E HN 0.178 nan 8.360 nan 0.000 0.452 48 A N 1.261 124.062 122.820 -0.033 0.000 1.898 48 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 48 A C 2.396 179.946 177.584 -0.056 0.000 1.181 48 A CA 1.705 53.696 52.037 -0.077 0.000 0.620 48 A CB -0.726 18.172 19.000 -0.170 0.000 0.819 48 A HN 0.403 nan 8.150 nan 0.000 0.442 49 A N -0.091 122.696 122.820 -0.055 0.000 1.902 49 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 49 A C 2.194 179.809 177.584 0.052 0.000 1.181 49 A CA 2.161 54.187 52.037 -0.020 0.000 0.623 49 A CB -0.440 18.547 19.000 -0.023 0.000 0.818 49 A HN 0.505 nan 8.150 nan 0.000 0.443 50 R N 0.027 120.581 120.500 0.091 0.000 2.075 50 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 50 R C 2.131 178.455 176.300 0.040 0.000 1.126 50 R CA 1.807 57.954 56.100 0.078 0.000 0.963 50 R CB -0.730 29.622 30.300 0.086 0.000 0.858 50 R HN 0.370 nan 8.270 nan 0.000 0.435 51 A N 0.024 122.860 122.820 0.025 0.000 1.972 51 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 51 A C 1.646 179.236 177.584 0.010 0.000 1.169 51 A CA 1.171 53.216 52.037 0.013 0.000 0.635 51 A CB -0.293 18.710 19.000 0.004 0.000 0.810 51 A HN 0.312 nan 8.150 nan 0.000 0.446 52 L N -1.502 119.724 121.223 0.006 0.000 2.607 52 L HA 0.419 4.759 4.340 -0.000 0.000 0.228 52 L C 1.419 178.297 176.870 0.013 0.000 1.123 52 L CA 0.515 55.358 54.840 0.004 0.000 0.890 52 L CB -0.814 41.240 42.059 -0.010 0.000 1.103 52 L HN 0.663 nan 8.230 nan 0.000 0.468 53 A N -1.396 121.437 122.820 0.021 0.000 2.687 53 A HA -0.262 4.058 4.320 -0.000 0.000 0.299 53 A C 0.892 178.494 177.584 0.030 0.000 1.497 53 A CA 0.528 52.581 52.037 0.027 0.000 0.751 53 A CB -2.801 16.212 19.000 0.021 0.000 1.048 53 A HN 0.332 nan 8.150 nan 0.000 0.464 54 C N 2.049 121.370 119.300 0.035 0.000 2.633 54 C HA 0.416 4.876 4.460 -0.000 0.000 0.415 54 C C -0.762 174.256 174.990 0.048 0.000 1.393 54 C CA -0.206 58.833 59.018 0.035 0.000 1.700 54 C CB -0.394 27.363 27.740 0.029 0.000 2.541 54 C HN 0.712 nan 8.230 nan 0.000 0.603 55 P HA 0.125 nan 4.420 nan 0.000 0.266 55 P C -2.395 174.931 177.300 0.043 0.000 1.195 55 P CA -0.950 62.170 63.100 0.034 0.000 0.768 55 P CB -0.298 31.417 31.700 0.024 0.000 0.838 56 P HA -0.028 nan 4.420 nan 0.000 0.262 56 P C 1.013 178.332 177.300 0.032 0.000 1.182 56 P CA 1.124 64.248 63.100 0.039 0.000 0.761 56 P CB -0.088 31.622 31.700 0.017 0.000 0.795 57 G N 2.885 111.711 108.800 0.043 0.000 2.176 57 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 57 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 57 G C 0.992 175.889 174.900 -0.005 0.000 0.979 57 G CA 0.455 45.566 45.100 0.018 0.000 0.641 57 G HN 0.625 nan 8.290 nan 0.000 0.530 58 S N -1.352 114.354 115.700 0.011 0.000 2.527 58 S HA 0.579 5.049 4.470 -0.000 0.000 0.222 58 S C 0.525 175.093 174.600 -0.053 0.000 0.985 58 S CA 1.059 59.253 58.200 -0.010 0.000 0.921 58 S CB 0.584 63.794 63.200 0.016 0.000 0.772 58 S HN 1.302 nan 8.310 nan 0.000 0.529 59 L N 1.144 122.346 121.223 -0.035 0.000 2.436 59 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 59 L C -1.489 175.383 176.870 0.002 0.000 0.974 59 L CA -0.381 54.401 54.840 -0.095 0.000 0.826 59 L CB 2.146 44.115 42.059 -0.150 0.000 1.291 59 L HN 0.099 nan 8.230 nan 0.000 0.406 60 E N 1.899 122.039 120.200 -0.100 0.000 2.293 60 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 60 E C -1.177 175.466 176.600 0.071 0.000 0.879 60 E CA -0.796 55.636 56.400 0.054 0.000 0.756 60 E CB 2.206 31.863 29.700 -0.070 0.000 1.208 60 E HN 0.656 nan 8.360 nan 0.000 0.428 61 T N 0.095 114.776 114.554 0.211 0.000 2.859 61 T HA 0.725 5.075 4.350 -0.000 0.000 0.281 61 T C -0.145 174.663 174.700 0.180 0.000 1.005 61 T CA -0.761 61.429 62.100 0.150 0.000 1.025 61 T CB 0.724 69.709 68.868 0.195 0.000 0.977 61 T HN 0.254 nan 8.240 nan 0.000 0.458 62 L N 1.301 122.609 121.223 0.141 0.000 2.409 62 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 62 L C -0.189 176.733 176.870 0.086 0.000 0.992 62 L CA -1.110 53.807 54.840 0.128 0.000 0.817 62 L CB 2.599 44.740 42.059 0.136 0.000 1.350 62 L HN 0.684 nan 8.230 nan 0.000 0.411 63 Q N 2.531 122.375 119.800 0.074 0.000 2.267 63 Q HA 0.631 4.971 4.340 -0.000 0.000 0.255 63 Q C -1.417 174.613 176.000 0.050 0.000 0.923 63 Q CA -0.300 55.537 55.803 0.056 0.000 0.925 63 Q CB 1.606 30.375 28.738 0.051 0.000 1.195 63 Q HN 0.528 nan 8.270 nan 0.000 0.417 64 L N 3.964 125.213 121.223 0.043 0.000 2.596 64 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 64 L C -1.876 175.016 176.870 0.036 0.000 0.962 64 L CA -0.573 54.293 54.840 0.043 0.000 0.891 64 L CB 1.786 43.873 42.059 0.047 0.000 1.248 64 L HN 0.615 nan 8.230 nan 0.000 0.410 65 D N 3.507 123.928 120.400 0.035 0.000 2.412 65 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 65 D C 1.102 177.423 176.300 0.034 0.000 1.093 65 D CA -0.395 53.624 54.000 0.031 0.000 0.850 65 D CB 1.827 42.644 40.800 0.028 0.000 1.046 65 D HN 0.376 nan 8.370 nan 0.000 0.507 66 V N 2.709 122.644 119.914 0.034 0.000 3.026 66 V HA -0.095 4.025 4.120 -0.000 0.000 0.265 66 V C 1.664 177.778 176.094 0.032 0.000 1.121 66 V CA 1.042 63.364 62.300 0.037 0.000 1.142 66 V CB -0.705 31.139 31.823 0.035 0.000 0.730 66 V HN 0.393 nan 8.190 nan 0.000 0.503 67 R N 0.784 121.301 120.500 0.028 0.000 2.299 67 R HA 0.154 4.494 4.340 -0.000 0.000 0.197 67 R C 0.230 176.543 176.300 0.021 0.000 0.971 67 R CA 0.740 56.854 56.100 0.024 0.000 1.030 67 R CB -0.055 30.259 30.300 0.023 0.000 0.932 67 R HN 0.562 nan 8.270 nan 0.000 0.477 68 D N -0.398 120.015 120.400 0.023 0.000 2.505 68 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 68 D C 0.686 176.997 176.300 0.019 0.000 1.164 68 D CA -0.381 53.630 54.000 0.019 0.000 0.870 68 D CB 1.485 42.296 40.800 0.018 0.000 1.160 68 D HN -0.046 nan 8.370 nan 0.000 0.549 69 S N 3.437 119.145 115.700 0.012 0.000 2.419 69 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 69 S C 1.554 176.154 174.600 0.000 0.000 1.016 69 S CA 0.764 58.968 58.200 0.007 0.000 0.974 69 S CB -0.046 63.153 63.200 -0.002 0.000 0.786 69 S HN 0.472 nan 8.310 nan 0.000 0.492 70 K N 1.053 121.454 120.400 0.002 0.000 2.057 70 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 70 K C 2.586 179.189 176.600 0.005 0.000 1.050 70 K CA 1.172 57.458 56.287 -0.001 0.000 0.935 70 K CB -0.362 32.138 32.500 0.001 0.000 0.715 70 K HN 0.401 nan 8.250 nan 0.000 0.439 71 S N 0.545 116.254 115.700 0.015 0.000 2.368 71 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 71 S C 1.992 176.613 174.600 0.035 0.000 1.029 71 S CA 0.934 59.149 58.200 0.025 0.000 0.988 71 S CB -0.122 63.096 63.200 0.029 0.000 0.838 71 S HN 0.059 nan 8.310 nan 0.000 0.462 72 V N 2.131 122.069 119.914 0.039 0.000 2.295 72 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 72 V C 2.861 178.971 176.094 0.025 0.000 1.049 72 V CA 1.833 64.173 62.300 0.067 0.000 1.024 72 V CB -1.359 30.505 31.823 0.070 0.000 0.648 72 V HN 0.605 nan 8.190 nan 0.000 0.447 73 A N -0.063 122.744 122.820 -0.022 0.000 1.902 73 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 73 A C 2.411 179.969 177.584 -0.044 0.000 1.181 73 A CA 2.139 54.136 52.037 -0.065 0.000 0.623 73 A CB -0.776 18.189 19.000 -0.058 0.000 0.818 73 A HN 0.579 nan 8.150 nan 0.000 0.443 74 A N -0.255 122.557 122.820 -0.012 0.000 1.930 74 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 74 A C 2.480 180.070 177.584 0.009 0.000 1.175 74 A CA 1.963 53.999 52.037 -0.002 0.000 0.627 74 A CB -0.921 18.084 19.000 0.009 0.000 0.815 74 A HN 1.023 nan 8.150 nan 0.000 0.443 75 A N -0.268 122.571 122.820 0.032 0.000 1.898 75 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 75 A C 2.241 179.850 177.584 0.041 0.000 1.181 75 A CA 1.609 53.674 52.037 0.046 0.000 0.620 75 A CB -0.501 18.547 19.000 0.082 0.000 0.819 75 A HN 0.550 nan 8.150 nan 0.000 0.442 76 R N 0.026 120.566 120.500 0.068 0.000 2.105 76 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 76 R C 1.836 178.108 176.300 -0.047 0.000 1.135 76 R CA 1.832 57.948 56.100 0.027 0.000 0.967 76 R CB -0.272 29.857 30.300 -0.286 0.000 0.861 76 R HN 0.677 nan 8.270 nan 0.000 0.442 77 E N -0.325 119.845 120.200 -0.050 0.000 2.150 77 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 77 E C 1.899 178.480 176.600 -0.032 0.000 0.985 77 E CA 0.600 56.976 56.400 -0.041 0.000 0.814 77 E CB 0.112 29.794 29.700 -0.029 0.000 0.752 77 E HN 0.231 nan 8.360 nan 0.000 0.466 78 R N 0.552 121.031 120.500 -0.036 0.000 2.280 78 R HA 0.007 4.347 4.340 -0.000 0.000 0.207 78 R C 0.355 176.594 176.300 -0.102 0.000 1.043 78 R CA 0.279 56.363 56.100 -0.026 0.000 1.006 78 R CB -0.216 30.088 30.300 0.007 0.000 0.885 78 R HN 0.033 nan 8.270 nan 0.000 0.467 79 V N 3.229 123.008 119.914 -0.226 0.000 2.341 79 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 79 V C 1.913 177.971 176.094 -0.060 0.000 1.107 79 V CA 0.450 62.525 62.300 -0.375 0.000 1.069 79 V CB 0.260 31.878 31.823 -0.342 0.000 1.177 79 V HN 0.383 nan 8.190 nan 0.000 0.492 80 T N 1.462 116.062 114.554 0.078 0.000 2.803 80 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 80 T C 1.342 176.098 174.700 0.092 0.000 1.052 80 T CA 1.522 63.683 62.100 0.102 0.000 1.136 80 T CB -0.168 68.785 68.868 0.141 0.000 0.864 80 T HN 0.564 nan 8.240 nan 0.000 0.467 81 E N 1.396 121.670 120.200 0.124 0.000 2.409 81 E HA 0.268 4.618 4.350 -0.000 0.000 0.198 81 E C 1.751 178.392 176.600 0.068 0.000 1.024 81 E CA 0.686 57.147 56.400 0.102 0.000 0.861 81 E CB -0.920 28.860 29.700 0.134 0.000 0.788 81 E HN 0.733 nan 8.360 nan 0.000 0.521 82 G N 1.173 110.003 108.800 0.050 0.000 2.168 82 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.257 82 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.257 82 G C 0.122 175.050 174.900 0.045 0.000 0.997 82 G CA 0.725 45.845 45.100 0.033 0.000 0.708 82 G HN 0.425 nan 8.290 nan 0.000 0.520 83 R N -2.456 118.084 120.500 0.067 0.000 2.663 83 R HA 0.704 5.044 4.340 -0.000 0.000 0.267 83 R C -1.708 174.658 176.300 0.110 0.000 1.038 83 R CA -1.032 55.120 56.100 0.088 0.000 0.886 83 R CB 1.430 31.776 30.300 0.076 0.000 1.249 83 R HN 0.391 nan 8.270 nan 0.000 0.463 84 V N 2.325 122.317 119.914 0.130 0.000 2.443 84 V HA 0.214 4.334 4.120 -0.000 0.000 0.293 84 V C -0.290 175.860 176.094 0.093 0.000 1.021 84 V CA -0.554 61.809 62.300 0.104 0.000 0.848 84 V CB 1.669 33.533 31.823 0.067 0.000 0.998 84 V HN 0.905 nan 8.190 nan 0.000 0.424 85 D N 2.682 123.138 120.400 0.093 0.000 2.183 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 85 D C 0.335 176.685 176.300 0.084 0.000 0.962 85 D CA 1.304 55.360 54.000 0.093 0.000 0.849 85 D CB 0.969 41.832 40.800 0.105 0.000 0.978 85 D HN 0.342 nan 8.370 nan 0.000 0.488 86 V N 1.912 121.867 119.914 0.069 0.000 2.525 86 V HA 0.270 4.390 4.120 -0.000 0.000 0.299 86 V C -0.757 175.325 176.094 -0.021 0.000 1.034 86 V CA -0.903 61.423 62.300 0.043 0.000 0.863 86 V CB 2.487 34.346 31.823 0.060 0.000 0.999 86 V HN -0.056 nan 8.190 nan 0.000 0.423 87 L N 6.638 127.832 121.223 -0.049 0.000 2.287 87 L HA 0.735 5.075 4.340 -0.000 0.000 0.287 87 L C -0.591 176.237 176.870 -0.070 0.000 1.022 87 L CA -0.012 54.748 54.840 -0.134 0.000 0.814 87 L CB 1.758 43.706 42.059 -0.185 0.000 1.217 87 L HN 0.445 nan 8.230 nan 0.000 0.420 88 V N 4.999 124.866 119.914 -0.079 0.000 2.313 88 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 88 V C -0.309 175.767 176.094 -0.030 0.000 1.017 88 V CA -0.526 61.762 62.300 -0.020 0.000 0.823 88 V CB 1.038 32.838 31.823 -0.037 0.000 1.010 88 V HN 0.865 nan 8.190 nan 0.000 0.443 89 C N 4.745 124.048 119.300 0.006 0.000 2.192 89 C HA 0.249 4.709 4.460 -0.000 0.000 0.337 89 C C 1.581 176.594 174.990 0.039 0.000 1.103 89 C CA -0.240 58.782 59.018 0.006 0.000 1.581 89 C CB -1.250 26.496 27.740 0.009 0.000 2.070 89 C HN 1.003 nan 8.230 nan 0.000 0.485 90 N N 1.703 120.415 118.700 0.020 0.000 2.382 90 N HA 0.139 4.879 4.740 -0.000 0.000 0.200 90 N C 0.855 176.384 175.510 0.032 0.000 1.122 90 N CA 0.192 53.263 53.050 0.034 0.000 0.870 90 N CB 0.102 38.576 38.487 -0.022 0.000 1.176 90 N HN 0.653 nan 8.380 nan 0.000 0.474 91 A N 0.146 122.977 122.820 0.018 0.000 2.580 91 A HA 0.462 4.782 4.320 -0.000 0.000 0.244 91 A C 0.575 178.188 177.584 0.048 0.000 1.045 91 A CA 0.889 52.942 52.037 0.027 0.000 0.761 91 A CB -0.729 18.284 19.000 0.021 0.000 0.962 91 A HN 0.440 nan 8.150 nan 0.000 0.512 92 G N 0.874 109.713 108.800 0.065 0.000 2.703 92 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 92 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 92 G C -1.280 173.687 174.900 0.111 0.000 1.451 92 G CA -0.758 44.400 45.100 0.098 0.000 0.869 92 G HN 0.731 nan 8.290 nan 0.000 0.516 93 L N 0.501 121.808 121.223 0.140 0.000 2.354 93 L HA 0.814 5.154 4.340 -0.000 0.000 0.269 93 L C 0.710 177.706 176.870 0.210 0.000 1.005 93 L CA -0.982 53.937 54.840 0.131 0.000 0.819 93 L CB 2.419 44.538 42.059 0.100 0.000 1.311 93 L HN 0.748 nan 8.230 nan 0.000 0.423 94 G N 1.315 110.182 108.800 0.113 0.000 2.489 94 G HA2 0.724 4.684 3.960 -0.000 0.000 0.327 94 G HA3 0.724 4.684 3.960 -0.000 0.000 0.327 94 G C -1.791 173.145 174.900 0.061 0.000 1.189 94 G CA -0.396 44.725 45.100 0.036 0.000 0.962 94 G HN 0.330 nan 8.290 nan 0.000 0.486 95 L N 0.197 121.457 121.223 0.061 0.000 2.639 95 L HA 0.626 4.966 4.340 -0.000 0.000 0.264 95 L C -1.597 175.318 176.870 0.074 0.000 0.948 95 L CA -0.560 54.326 54.840 0.076 0.000 0.912 95 L CB 1.912 44.032 42.059 0.101 0.000 1.294 95 L HN 0.521 nan 8.230 nan 0.000 0.412 96 L N 4.668 125.937 121.223 0.077 0.000 2.386 96 L HA 1.070 5.410 4.340 -0.000 0.000 0.271 96 L C -0.149 176.767 176.870 0.076 0.000 0.993 96 L CA 0.641 55.556 54.840 0.124 0.000 0.819 96 L CB 1.920 44.098 42.059 0.197 0.000 1.294 96 L HN 0.798 nan 8.230 nan 0.000 0.414 97 G N 3.365 112.135 108.800 -0.050 0.000 2.353 97 G HA2 0.166 4.126 3.960 -0.000 0.000 0.308 97 G HA3 0.166 4.126 3.960 -0.000 0.000 0.308 97 G C -3.363 171.428 174.900 -0.182 0.000 1.418 97 G CA -0.974 43.859 45.100 -0.445 0.000 0.966 97 G HN 0.428 nan 8.290 nan 0.000 0.638 98 P HA 0.239 nan 4.420 nan 0.000 0.268 98 P C 1.269 178.567 177.300 -0.003 0.000 1.204 98 P CA -0.471 62.666 63.100 0.062 0.000 0.768 98 P CB 0.983 32.706 31.700 0.039 0.000 0.842 99 L N 4.338 125.557 121.223 -0.007 0.000 2.013 99 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 99 L C 2.049 178.915 176.870 -0.007 0.000 1.073 99 L CA 1.941 56.771 54.840 -0.016 0.000 0.753 99 L CB -0.978 41.062 42.059 -0.031 0.000 0.890 99 L HN 0.462 nan 8.230 nan 0.000 0.432 100 E N -0.453 119.747 120.200 -0.001 0.000 2.409 100 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 100 E C 1.612 178.216 176.600 0.007 0.000 1.024 100 E CA 1.072 57.475 56.400 0.005 0.000 0.861 100 E CB -0.335 29.372 29.700 0.012 0.000 0.788 100 E HN 0.577 nan 8.360 nan 0.000 0.521 101 A N 1.100 123.920 122.820 0.001 0.000 2.238 101 A HA 0.258 4.578 4.320 -0.000 0.000 0.210 101 A C 1.171 178.756 177.584 0.001 0.000 1.179 101 A CA -0.312 51.725 52.037 0.001 0.000 0.827 101 A CB -0.055 18.939 19.000 -0.010 0.000 0.856 101 A HN 0.150 nan 8.150 nan 0.000 0.488 102 L N 0.750 121.973 121.223 -0.000 0.000 2.305 102 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 102 L C 0.973 177.850 176.870 0.011 0.000 1.085 102 L CA -0.635 54.209 54.840 0.008 0.000 0.813 102 L CB 1.009 43.073 42.059 0.009 0.000 1.157 102 L HN 0.267 nan 8.230 nan 0.000 0.436 103 G N 1.041 109.850 108.800 0.015 0.000 2.442 103 G HA2 0.033 3.993 3.960 -0.000 0.000 0.249 103 G HA3 0.033 3.993 3.960 -0.000 0.000 0.249 103 G C 0.643 175.552 174.900 0.014 0.000 1.263 103 G CA -0.321 44.788 45.100 0.015 0.000 0.846 103 G HN 0.897 nan 8.290 nan 0.000 0.555 104 E N 0.887 121.094 120.200 0.012 0.000 2.118 104 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 104 E C 1.390 177.998 176.600 0.013 0.000 0.992 104 E CA 1.634 58.040 56.400 0.011 0.000 0.804 104 E CB 0.117 29.822 29.700 0.008 0.000 0.741 104 E HN 0.577 nan 8.360 nan 0.000 0.458 105 D N -0.040 120.369 120.400 0.015 0.000 2.117 105 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 105 D C 1.760 178.072 176.300 0.021 0.000 0.987 105 D CA 1.396 55.406 54.000 0.017 0.000 0.829 105 D CB -0.284 40.526 40.800 0.016 0.000 0.961 105 D HN 0.289 nan 8.370 nan 0.000 0.460 106 A N 0.303 123.137 122.820 0.023 0.000 1.898 106 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 106 A C 2.431 180.034 177.584 0.033 0.000 1.181 106 A CA 1.092 53.147 52.037 0.030 0.000 0.620 106 A CB -0.730 18.289 19.000 0.031 0.000 0.819 106 A HN 0.140 nan 8.150 nan 0.000 0.442 107 V N -0.122 119.809 119.914 0.028 0.000 2.295 107 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 107 V C 3.072 179.181 176.094 0.026 0.000 1.049 107 V CA 1.995 64.311 62.300 0.027 0.000 1.024 107 V CB -1.221 30.613 31.823 0.018 0.000 0.648 107 V HN 0.611 nan 8.190 nan 0.000 0.447 108 A N -0.506 122.326 122.820 0.021 0.000 1.933 108 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 108 A C 2.476 180.074 177.584 0.023 0.000 1.175 108 A CA 2.237 54.285 52.037 0.019 0.000 0.628 108 A CB -0.677 18.332 19.000 0.015 0.000 0.814 108 A HN 0.514 nan 8.150 nan 0.000 0.444 109 S N -0.475 115.241 115.700 0.027 0.000 2.368 109 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 109 S C 1.888 176.512 174.600 0.039 0.000 1.030 109 S CA 1.384 59.603 58.200 0.031 0.000 0.999 109 S CB -0.456 62.763 63.200 0.033 0.000 0.844 109 S HN 0.349 nan 8.310 nan 0.000 0.459 110 V N 2.036 121.978 119.914 0.047 0.000 2.295 110 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 110 V C 2.147 178.269 176.094 0.047 0.000 1.049 110 V CA 1.572 63.910 62.300 0.063 0.000 1.024 110 V CB -0.655 31.218 31.823 0.083 0.000 0.648 110 V HN 0.413 nan 8.190 nan 0.000 0.447 111 L N -0.233 121.010 121.223 0.034 0.000 2.093 111 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 111 L C 2.345 179.228 176.870 0.021 0.000 1.085 111 L CA 1.718 56.572 54.840 0.022 0.000 0.755 111 L CB -0.581 41.487 42.059 0.015 0.000 0.904 111 L HN 0.368 nan 8.230 nan 0.000 0.435 112 D N -0.285 120.129 120.400 0.023 0.000 2.117 112 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 112 D C 2.125 178.440 176.300 0.025 0.000 0.982 112 D CA 1.077 55.090 54.000 0.022 0.000 0.828 112 D CB 0.193 41.005 40.800 0.021 0.000 0.967 112 D HN -0.001 nan 8.370 nan 0.000 0.464 113 V N 0.630 120.562 119.914 0.031 0.000 2.283 113 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 113 V C 2.076 178.191 176.094 0.034 0.000 1.039 113 V CA 1.680 64.001 62.300 0.035 0.000 1.016 113 V CB -0.607 31.241 31.823 0.042 0.000 0.650 113 V HN 0.201 nan 8.190 nan 0.000 0.449 114 N N 0.024 118.745 118.700 0.036 0.000 2.142 114 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 114 N C 1.546 177.064 175.510 0.014 0.000 1.023 114 N CA 1.467 54.533 53.050 0.027 0.000 0.852 114 N CB -0.278 38.221 38.487 0.021 0.000 0.998 114 N HN 0.381 nan 8.380 nan 0.000 0.424 115 V N -0.307 119.614 119.914 0.012 0.000 2.599 115 V HA 0.036 4.156 4.120 -0.000 0.000 0.237 115 V C 2.253 178.354 176.094 0.012 0.000 1.081 115 V CA 0.527 62.832 62.300 0.008 0.000 1.107 115 V CB -0.529 31.297 31.823 0.005 0.000 0.808 115 V HN -0.038 nan 8.190 nan 0.000 0.486 116 V N 1.616 121.538 119.914 0.014 0.000 2.490 116 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 116 V C 2.648 178.754 176.094 0.020 0.000 1.061 116 V CA 2.147 64.456 62.300 0.015 0.000 1.064 116 V CB -1.550 30.281 31.823 0.013 0.000 0.670 116 V HN 0.601 nan 8.190 nan 0.000 0.461 117 G N -0.130 108.684 108.800 0.024 0.000 2.422 117 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 117 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 117 G C 1.679 176.599 174.900 0.033 0.000 1.146 117 G CA 1.507 46.625 45.100 0.030 0.000 0.769 117 G HN 0.471 nan 8.290 nan 0.000 0.547 118 T N 0.785 115.355 114.554 0.027 0.000 2.777 118 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 118 T C 2.568 177.286 174.700 0.030 0.000 1.040 118 T CA 1.100 63.216 62.100 0.026 0.000 1.141 118 T CB -0.195 68.682 68.868 0.016 0.000 0.868 118 T HN 0.064 nan 8.240 nan 0.000 0.444 119 V N 1.631 121.559 119.914 0.022 0.000 2.343 119 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 119 V C 2.610 178.722 176.094 0.029 0.000 1.051 119 V CA 1.653 63.965 62.300 0.019 0.000 1.036 119 V CB -0.579 31.250 31.823 0.010 0.000 0.654 119 V HN 0.399 nan 8.190 nan 0.000 0.451 120 R N -0.820 119.700 120.500 0.034 0.000 2.091 120 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 120 R C 2.352 178.699 176.300 0.078 0.000 1.136 120 R CA 1.557 57.682 56.100 0.040 0.000 0.959 120 R CB -0.369 29.954 30.300 0.039 0.000 0.856 120 R HN 0.370 nan 8.270 nan 0.000 0.437 121 M N 0.476 120.142 119.600 0.110 0.000 2.086 121 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 121 M C 2.363 178.813 176.300 0.249 0.000 1.067 121 M CA 1.610 57.038 55.300 0.213 0.000 1.116 121 M CB -0.816 31.856 32.600 0.120 0.000 1.348 121 M HN 0.167 nan 8.290 nan 0.000 0.407 122 L N -0.390 120.908 121.223 0.124 0.000 2.083 122 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 122 L C 2.576 179.483 176.870 0.063 0.000 1.083 122 L CA 1.166 56.062 54.840 0.093 0.000 0.752 122 L CB -0.638 41.443 42.059 0.037 0.000 0.899 122 L HN 0.402 nan 8.230 nan 0.000 0.433 123 Q N -0.378 119.442 119.800 0.034 0.000 2.167 123 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 123 Q C 2.398 178.372 176.000 -0.043 0.000 0.970 123 Q CA 1.461 57.259 55.803 -0.009 0.000 0.855 123 Q CB -0.174 28.556 28.738 -0.015 0.000 0.911 123 Q HN 0.567 nan 8.270 nan 0.000 0.438 124 A N -0.327 122.462 122.820 -0.051 0.000 1.930 124 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 124 A C 1.444 178.764 177.584 -0.440 0.000 1.176 124 A CA 0.909 52.794 52.037 -0.254 0.000 0.632 124 A CB -0.188 18.614 19.000 -0.330 0.000 0.819 124 A HN 0.297 nan 8.150 nan 0.000 0.445 125 F N -1.588 118.346 119.950 -0.027 0.000 2.653 125 F HA 0.229 4.756 4.527 -0.000 0.000 0.288 125 F C 1.860 177.643 175.800 -0.028 0.000 1.121 125 F CA -0.110 57.875 58.000 -0.025 0.000 1.384 125 F CB 0.075 39.063 39.000 -0.020 0.000 1.115 125 F HN 0.051 nan 8.300 nan 0.000 0.599 126 L N 1.411 122.700 121.223 0.110 0.000 2.046 126 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 126 L C -0.562 176.299 176.870 -0.016 0.000 1.077 126 L CA 2.261 57.119 54.840 0.030 0.000 0.747 126 L CB -1.917 40.133 42.059 -0.016 0.000 0.896 126 L HN 0.011 nan 8.230 nan 0.000 0.432 127 P HA -0.178 nan 4.420 nan 0.000 0.215 127 P C 1.437 178.730 177.300 -0.011 0.000 1.157 127 P CA 1.459 64.536 63.100 -0.039 0.000 0.874 127 P CB 0.049 31.719 31.700 -0.049 0.000 0.790 128 D N -1.253 119.144 120.400 -0.004 0.000 2.123 128 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 128 D C 1.829 178.154 176.300 0.042 0.000 0.992 128 D CA 1.327 55.337 54.000 0.018 0.000 0.833 128 D CB -0.210 40.605 40.800 0.026 0.000 0.954 128 D HN 0.157 nan 8.370 nan 0.000 0.455 129 M N 0.293 119.923 119.600 0.051 0.000 2.132 129 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 129 M C 2.214 178.547 176.300 0.056 0.000 1.065 129 M CA 1.164 56.497 55.300 0.056 0.000 1.122 129 M CB -0.098 32.534 32.600 0.054 0.000 1.365 129 M HN -0.146 nan 8.290 nan 0.000 0.411 130 K N -0.144 120.275 120.400 0.033 0.000 2.063 130 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 130 K C 2.141 178.834 176.600 0.155 0.000 1.048 130 K CA 1.261 57.602 56.287 0.090 0.000 0.928 130 K CB -0.130 32.350 32.500 -0.033 0.000 0.713 130 K HN 0.032 nan 8.250 nan 0.000 0.442 131 R N 1.046 121.600 120.500 0.090 0.000 2.083 131 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 131 R C 2.066 178.406 176.300 0.068 0.000 1.137 131 R CA 1.588 57.733 56.100 0.075 0.000 0.951 131 R CB -0.290 30.037 30.300 0.045 0.000 0.851 131 R HN 0.168 nan 8.270 nan 0.000 0.434 132 R N -1.391 119.146 120.500 0.062 0.000 2.189 132 R HA 0.083 4.423 4.340 -0.000 0.000 0.218 132 R C 0.997 177.333 176.300 0.060 0.000 1.074 132 R CA 0.875 57.008 56.100 0.055 0.000 0.991 132 R CB 0.010 30.342 30.300 0.055 0.000 0.883 132 R HN 0.452 nan 8.270 nan 0.000 0.457 133 G N 1.260 110.108 108.800 0.079 0.000 2.147 133 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 133 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 133 G C -0.100 174.837 174.900 0.062 0.000 1.005 133 G CA 0.409 45.555 45.100 0.077 0.000 0.713 133 G HN 0.525 nan 8.290 nan 0.000 0.515 134 S N -1.818 113.921 115.700 0.064 0.000 2.552 134 S HA 0.992 5.462 4.470 -0.000 0.000 0.272 134 S C -0.281 174.362 174.600 0.072 0.000 1.150 134 S CA 0.296 58.536 58.200 0.067 0.000 0.849 134 S CB 2.166 65.412 63.200 0.077 0.000 1.113 134 S HN 2.421 nan 8.310 nan 0.000 0.458 135 G N 1.036 109.890 108.800 0.090 0.000 2.352 135 G HA2 0.441 4.401 3.960 -0.000 0.000 0.303 135 G HA3 0.441 4.401 3.960 -0.000 0.000 0.303 135 G C -2.010 172.960 174.900 0.115 0.000 1.593 135 G CA -1.097 44.057 45.100 0.091 0.000 0.963 135 G HN 0.753 nan 8.290 nan 0.000 0.685 136 R N -0.355 120.210 120.500 0.108 0.000 2.561 136 R HA 0.693 5.033 4.340 -0.000 0.000 0.297 136 R C -0.915 175.427 176.300 0.069 0.000 0.969 136 R CA -0.820 55.350 56.100 0.118 0.000 0.879 136 R CB 2.732 33.100 30.300 0.114 0.000 1.178 136 R HN 0.401 nan 8.270 nan 0.000 0.445 137 V N 5.197 125.149 119.914 0.064 0.000 2.444 137 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 137 V C -0.518 175.597 176.094 0.035 0.000 1.022 137 V CA -0.725 61.596 62.300 0.035 0.000 0.850 137 V CB 1.692 33.530 31.823 0.025 0.000 0.992 137 V HN 0.548 nan 8.190 nan 0.000 0.426 138 L N 5.373 126.619 121.223 0.038 0.000 2.322 138 L HA 0.746 5.086 4.340 -0.000 0.000 0.281 138 L C -0.763 176.148 176.870 0.068 0.000 1.014 138 L CA -0.848 54.019 54.840 0.044 0.000 0.815 138 L CB 2.114 44.239 42.059 0.109 0.000 1.247 138 L HN 0.332 nan 8.230 nan 0.000 0.421 139 V N 1.048 120.978 119.914 0.028 0.000 2.487 139 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 139 V C 0.112 176.230 176.094 0.041 0.000 1.028 139 V CA -0.595 61.728 62.300 0.040 0.000 0.860 139 V CB 2.024 33.846 31.823 -0.001 0.000 0.991 139 V HN 0.740 nan 8.190 nan 0.000 0.427 140 T N 4.575 119.207 114.554 0.130 0.000 2.769 140 T HA 0.433 4.783 4.350 -0.000 0.000 0.293 140 T C 0.636 175.364 174.700 0.047 0.000 0.931 140 T CA 0.350 62.546 62.100 0.160 0.000 1.139 140 T CB 0.699 69.712 68.868 0.241 0.000 0.881 140 T HN 0.945 nan 8.240 nan 0.000 0.532 141 G N 1.542 110.331 108.800 -0.018 0.000 2.753 141 G HA2 0.696 4.656 3.960 -0.000 0.000 0.285 141 G HA3 0.696 4.656 3.960 -0.000 0.000 0.285 141 G C -0.770 174.121 174.900 -0.014 0.000 1.344 141 G CA -0.640 44.427 45.100 -0.054 0.000 1.050 141 G HN 0.739 nan 8.290 nan 0.000 0.532 142 S N -2.468 113.210 115.700 -0.037 0.000 2.550 142 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 142 S C 0.621 175.207 174.600 -0.023 0.000 1.145 142 S CA 0.117 58.329 58.200 0.020 0.000 0.852 142 S CB 1.532 64.793 63.200 0.103 0.000 1.119 142 S HN 1.192 nan 8.310 nan 0.000 0.465 143 V N 4.008 123.908 119.914 -0.023 0.000 2.720 143 V HA 0.124 4.244 4.120 -0.000 0.000 0.256 143 V C 1.928 177.986 176.094 -0.060 0.000 1.082 143 V CA 2.761 65.015 62.300 -0.078 0.000 1.101 143 V CB -0.910 30.739 31.823 -0.290 0.000 0.693 143 V HN 1.027 nan 8.190 nan 0.000 0.479 144 G N -0.564 108.252 108.800 0.027 0.000 2.679 144 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.212 144 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.212 144 G C 1.277 176.227 174.900 0.084 0.000 1.137 144 G CA 0.554 45.734 45.100 0.134 0.000 0.787 144 G HN 0.690 nan 8.290 nan 0.000 0.534 145 G N -0.080 108.646 108.800 -0.124 0.000 3.088 145 G HA2 0.235 4.195 3.960 -0.000 0.000 0.217 145 G HA3 0.235 4.195 3.960 -0.000 0.000 0.217 145 G C 1.344 175.663 174.900 -0.969 0.000 1.159 145 G CA -0.069 44.816 45.100 -0.359 0.000 0.760 145 G HN 0.409 nan 8.290 nan 0.000 0.550 146 L N -0.358 120.518 121.223 -0.577 0.000 2.609 146 L HA 0.486 4.826 4.340 -0.000 0.000 0.230 146 L C 0.732 177.408 176.870 -0.323 0.000 1.087 146 L CA 0.152 54.681 54.840 -0.518 0.000 0.874 146 L CB 0.128 42.078 42.059 -0.182 0.000 1.114 146 L HN 0.265 nan 8.230 nan 0.000 0.488 147 M N -1.582 117.992 119.600 -0.043 0.000 2.413 147 M HA 0.601 5.081 4.480 -0.000 0.000 0.287 147 M C -0.507 175.998 176.300 0.342 0.000 1.186 147 M CA -0.620 54.734 55.300 0.090 0.000 0.927 147 M CB 1.538 34.081 32.600 -0.095 0.000 1.715 147 M HN -0.116 nan 8.290 nan 0.000 0.478 148 G N 2.949 111.920 108.800 0.285 0.000 2.406 148 G HA2 0.589 4.549 3.960 -0.000 0.000 0.251 148 G HA3 0.589 4.549 3.960 -0.000 0.000 0.251 148 G C -1.003 174.065 174.900 0.281 0.000 1.271 148 G CA -0.647 44.586 45.100 0.223 0.000 0.859 148 G HN 0.698 nan 8.290 nan 0.000 0.540 149 L N 4.054 125.391 121.223 0.190 0.000 2.362 149 L HA 0.389 4.728 4.340 -0.000 0.000 0.275 149 L C -1.973 174.915 176.870 0.029 0.000 0.998 149 L CA -2.185 52.754 54.840 0.165 0.000 0.820 149 L CB 2.765 44.952 42.059 0.213 0.000 1.270 149 L HN 0.380 nan 8.230 nan 0.000 0.415 150 P HA 0.055 nan 4.420 nan 0.000 0.266 150 P C -0.060 177.010 177.300 -0.383 0.000 1.195 150 P CA 0.168 63.125 63.100 -0.239 0.000 0.768 150 P CB 0.448 32.087 31.700 -0.101 0.000 0.838 151 F N 0.089 119.916 119.950 -0.206 0.000 2.794 151 F HA -0.226 4.301 4.527 -0.000 0.000 0.335 151 F C 0.616 176.312 175.800 -0.174 0.000 0.653 151 F CA 1.192 59.040 58.000 -0.253 0.000 1.266 151 F CB -2.776 36.020 39.000 -0.340 0.000 1.666 151 F HN 0.358 nan 8.300 nan 0.000 0.314 152 N N -0.190 118.512 118.700 0.004 0.000 2.291 152 N HA 0.120 4.860 4.740 -0.000 0.000 0.244 152 N C 0.827 176.403 175.510 0.111 0.000 1.216 152 N CA 0.165 53.280 53.050 0.110 0.000 0.879 152 N CB 0.162 38.758 38.487 0.182 0.000 1.167 152 N HN 0.195 nan 8.380 nan 0.000 0.515 153 D N 0.233 120.648 120.400 0.024 0.000 2.126 153 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 153 D C 1.644 177.950 176.300 0.009 0.000 1.001 153 D CA 1.386 55.378 54.000 -0.014 0.000 0.841 153 D CB -0.036 40.734 40.800 -0.050 0.000 0.949 153 D HN 0.105 nan 8.370 nan 0.000 0.446 154 V N 0.357 120.300 119.914 0.048 0.000 2.488 154 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 154 V C 2.200 178.354 176.094 0.099 0.000 1.046 154 V CA 1.025 63.357 62.300 0.053 0.000 1.053 154 V CB -0.698 31.159 31.823 0.056 0.000 0.679 154 V HN 0.123 nan 8.190 nan 0.000 0.458 155 Y N 0.703 121.023 120.300 0.034 0.000 2.114 155 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 155 Y C 2.600 178.548 175.900 0.080 0.000 1.143 155 Y CA 1.870 60.004 58.100 0.057 0.000 1.135 155 Y CB -0.777 37.723 38.460 0.068 0.000 0.980 155 Y HN 0.223 nan 8.280 nan 0.000 0.499 156 C N 0.503 119.850 119.300 0.078 0.000 2.429 156 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 156 C C 3.069 178.079 174.990 0.034 0.000 1.262 156 C CA 1.119 60.176 59.018 0.066 0.000 1.733 156 C CB -1.843 25.966 27.740 0.114 0.000 2.010 156 C HN 0.750 nan 8.230 nan 0.000 0.483 157 A N 1.319 124.108 122.820 -0.052 0.000 1.892 157 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 157 A C 2.338 179.918 177.584 -0.007 0.000 1.188 157 A CA 2.746 54.742 52.037 -0.068 0.000 0.631 157 A CB -1.025 17.938 19.000 -0.062 0.000 0.822 157 A HN 0.721 nan 8.150 nan 0.000 0.447 158 S N -0.660 115.016 115.700 -0.041 0.000 2.383 158 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 158 S C 1.880 176.432 174.600 -0.080 0.000 1.026 158 S CA 1.409 59.576 58.200 -0.055 0.000 0.981 158 S CB -0.238 62.927 63.200 -0.059 0.000 0.818 158 S HN 0.456 nan 8.310 nan 0.000 0.472 159 K N 0.358 120.662 120.400 -0.161 0.000 2.103 159 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 159 K C 1.697 178.279 176.600 -0.030 0.000 1.052 159 K CA 0.701 56.892 56.287 -0.159 0.000 0.945 159 K CB -0.695 31.613 32.500 -0.320 0.000 0.722 159 K HN 0.460 nan 8.250 nan 0.000 0.443 160 F N 1.652 121.524 119.950 -0.130 0.000 2.134 160 F HA -0.153 4.374 4.527 0.000 0.000 0.299 160 F C 2.443 178.201 175.800 -0.070 0.000 1.097 160 F CA 1.201 59.150 58.000 -0.085 0.000 1.264 160 F CB -0.654 38.304 39.000 -0.071 0.000 1.001 160 F HN 0.011 nan 8.300 nan 0.000 0.479 161 A N 0.094 122.993 122.820 0.132 0.000 1.908 161 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 161 A C 2.271 179.864 177.584 0.015 0.000 1.181 161 A CA 1.602 53.672 52.037 0.055 0.000 0.627 161 A CB -1.117 17.899 19.000 0.026 0.000 0.818 161 A HN 0.402 nan 8.150 nan 0.000 0.445 162 L N -0.700 120.516 121.223 -0.011 0.000 2.083 162 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 162 L C 2.659 179.502 176.870 -0.045 0.000 1.083 162 L CA 1.156 55.978 54.840 -0.031 0.000 0.752 162 L CB -0.586 41.446 42.059 -0.046 0.000 0.899 162 L HN 0.390 nan 8.230 nan 0.000 0.433 163 E N 0.303 120.462 120.200 -0.068 0.000 2.051 163 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 163 E C 2.183 178.753 176.600 -0.050 0.000 0.991 163 E CA 1.469 57.813 56.400 -0.092 0.000 0.799 163 E CB -0.412 29.188 29.700 -0.167 0.000 0.748 163 E HN 0.509 nan 8.360 nan 0.000 0.449 164 G N 1.499 110.288 108.800 -0.018 0.000 2.418 164 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 164 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 164 G C 1.688 176.583 174.900 -0.008 0.000 1.158 164 G CA 0.817 45.915 45.100 -0.002 0.000 0.771 164 G HN 0.219 nan 8.290 nan 0.000 0.545 165 L N 0.573 121.791 121.223 -0.009 0.000 1.994 165 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 165 L C 2.818 179.678 176.870 -0.016 0.000 1.071 165 L CA 1.971 56.805 54.840 -0.010 0.000 0.745 165 L CB -0.778 41.276 42.059 -0.009 0.000 0.892 165 L HN 0.250 nan 8.230 nan 0.000 0.431 166 C N -0.432 118.854 119.300 -0.023 0.000 2.446 166 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 166 C C 2.686 177.662 174.990 -0.023 0.000 1.275 166 C CA 1.022 60.026 59.018 -0.025 0.000 1.727 166 C CB -0.918 26.802 27.740 -0.034 0.000 2.010 166 C HN 0.667 nan 8.230 nan 0.000 0.486 167 E N 0.923 121.107 120.200 -0.026 0.000 2.077 167 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 167 E C 2.166 178.759 176.600 -0.011 0.000 0.989 167 E CA 1.398 57.786 56.400 -0.021 0.000 0.800 167 E CB 0.012 29.697 29.700 -0.025 0.000 0.746 167 E HN 0.563 nan 8.360 nan 0.000 0.452 168 S N 0.595 116.288 115.700 -0.011 0.000 2.356 168 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 168 S C 1.945 176.539 174.600 -0.010 0.000 1.032 168 S CA 0.932 59.128 58.200 -0.007 0.000 1.005 168 S CB -0.237 62.959 63.200 -0.007 0.000 0.867 168 S HN 0.258 nan 8.310 nan 0.000 0.449 169 L N 1.066 122.278 121.223 -0.018 0.000 2.046 169 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 169 L C 2.775 179.632 176.870 -0.021 0.000 1.077 169 L CA 1.141 55.963 54.840 -0.030 0.000 0.747 169 L CB -0.653 41.385 42.059 -0.036 0.000 0.896 169 L HN 0.333 nan 8.230 nan 0.000 0.432 170 A N -0.443 122.372 122.820 -0.008 0.000 1.940 170 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 170 A C 2.314 179.910 177.584 0.021 0.000 1.176 170 A CA 1.828 53.870 52.037 0.008 0.000 0.631 170 A CB -0.830 18.176 19.000 0.010 0.000 0.814 170 A HN 0.216 nan 8.150 nan 0.000 0.446 171 V N -0.382 119.542 119.914 0.018 0.000 2.343 171 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 171 V C 2.489 178.613 176.094 0.049 0.000 1.051 171 V CA 2.032 64.349 62.300 0.028 0.000 1.036 171 V CB -0.727 31.108 31.823 0.020 0.000 0.654 171 V HN 0.624 nan 8.190 nan 0.000 0.451 172 L N -0.423 120.825 121.223 0.043 0.000 2.072 172 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 172 L C 2.094 179.057 176.870 0.155 0.000 1.079 172 L CA 1.753 56.641 54.840 0.080 0.000 0.752 172 L CB -0.485 41.582 42.059 0.013 0.000 0.906 172 L HN 0.197 nan 8.230 nan 0.000 0.436 173 L N -1.047 120.214 121.223 0.063 0.000 2.362 173 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 173 L C 2.394 179.371 176.870 0.180 0.000 1.134 173 L CA 0.151 55.047 54.840 0.093 0.000 0.807 173 L CB -0.611 41.428 42.059 -0.033 0.000 0.927 173 L HN 0.331 nan 8.230 nan 0.000 0.447 174 L N 1.503 122.800 121.223 0.123 0.000 1.991 174 L HA -0.198 4.142 4.340 -0.000 0.000 0.221 174 L C -0.095 176.818 176.870 0.072 0.000 1.079 174 L CA 2.412 57.300 54.840 0.081 0.000 0.778 174 L CB -1.531 40.568 42.059 0.067 0.000 0.893 174 L HN 0.203 nan 8.230 nan 0.000 0.437 175 P HA -0.107 nan 4.420 nan 0.000 0.237 175 P C 1.329 178.540 177.300 -0.148 0.000 1.178 175 P CA 1.062 64.124 63.100 -0.063 0.000 0.766 175 P CB -0.119 31.488 31.700 -0.153 0.000 0.876 176 F N 0.284 120.202 119.950 -0.054 0.000 2.789 176 F HA 0.297 4.824 4.527 -0.000 0.000 0.300 176 F C 1.957 177.706 175.800 -0.086 0.000 1.132 176 F CA 0.982 58.948 58.000 -0.057 0.000 1.404 176 F CB -0.745 38.225 39.000 -0.051 0.000 1.114 176 F HN 0.051 nan 8.300 nan 0.000 0.584 177 G N 0.527 109.334 108.800 0.011 0.000 2.148 177 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 177 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 177 G C -0.070 174.673 174.900 -0.263 0.000 0.981 177 G CA 0.198 45.229 45.100 -0.115 0.000 0.670 177 G HN 0.168 nan 8.290 nan 0.000 0.528 178 V N 1.067 120.852 119.914 -0.216 0.000 2.370 178 V HA 0.543 4.663 4.120 -0.000 0.000 0.279 178 V C 0.211 176.124 176.094 -0.303 0.000 1.029 178 V CA -0.805 61.388 62.300 -0.179 0.000 0.870 178 V CB 1.233 33.023 31.823 -0.055 0.000 0.984 178 V HN 0.399 nan 8.190 nan 0.000 0.451 179 H N 4.303 123.406 119.070 0.054 0.000 2.467 179 H HA 0.672 5.228 4.556 -0.000 0.000 0.326 179 H C -0.463 174.886 175.328 0.034 0.000 1.094 179 H CA -0.370 55.706 56.048 0.048 0.000 1.253 179 H CB 1.665 31.459 29.762 0.053 0.000 1.439 179 H HN 0.548 nan 8.280 nan 0.000 0.479 180 L N 2.441 123.745 121.223 0.135 0.000 2.362 180 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 180 L C -0.926 175.986 176.870 0.072 0.000 0.998 180 L CA -0.230 54.655 54.840 0.074 0.000 0.820 180 L CB 1.140 43.217 42.059 0.030 0.000 1.270 180 L HN 0.606 nan 8.230 nan 0.000 0.415 181 S N 4.778 120.508 115.700 0.049 0.000 2.541 181 S HA 0.618 5.088 4.470 -0.000 0.000 0.280 181 S C -0.940 173.643 174.600 -0.029 0.000 1.112 181 S CA -0.583 57.643 58.200 0.044 0.000 0.925 181 S CB 1.961 65.245 63.200 0.141 0.000 1.067 181 S HN 0.462 nan 8.310 nan 0.000 0.479 182 L N 2.865 124.045 121.223 -0.071 0.000 2.295 182 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 182 L C -0.773 175.967 176.870 -0.215 0.000 1.035 182 L CA -0.646 54.111 54.840 -0.139 0.000 0.806 182 L CB 0.789 42.752 42.059 -0.159 0.000 1.214 182 L HN 0.485 nan 8.230 nan 0.000 0.426 183 I N 3.507 123.893 120.570 -0.307 0.000 2.330 183 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 183 I C -0.009 175.935 176.117 -0.288 0.000 1.025 183 I CA -0.583 60.455 61.300 -0.438 0.000 1.197 183 I CB 1.020 38.398 38.000 -1.036 0.000 1.358 183 I HN 0.541 nan 8.210 nan 0.000 0.467 184 E N 5.394 125.420 120.200 -0.290 0.000 1.996 184 E HA 0.199 4.549 4.350 -0.000 0.000 0.280 184 E C -0.580 176.009 176.600 -0.020 0.000 1.092 184 E CA -0.162 56.133 56.400 -0.175 0.000 0.862 184 E CB 1.091 30.618 29.700 -0.287 0.000 1.066 184 E HN 0.441 nan 8.360 nan 0.000 0.396 185 C N 2.615 121.928 119.300 0.023 0.000 2.401 185 C HA 0.646 5.106 4.460 -0.000 0.000 0.365 185 C C 1.352 176.400 174.990 0.097 0.000 1.250 185 C CA -0.570 58.497 59.018 0.082 0.000 2.131 185 C CB 0.825 28.628 27.740 0.106 0.000 2.445 185 C HN 0.818 nan 8.230 nan 0.000 0.550 186 G N 2.250 111.133 108.800 0.138 0.000 2.606 186 G HA2 0.659 4.619 3.960 -0.000 0.000 0.262 186 G HA3 0.659 4.619 3.960 -0.000 0.000 0.262 186 G C -2.636 172.330 174.900 0.110 0.000 1.394 186 G CA -0.616 44.574 45.100 0.150 0.000 1.044 186 G HN 0.599 nan 8.290 nan 0.000 0.553 187 P HA 0.292 nan 4.420 nan 0.000 0.268 187 P C -0.839 176.423 177.300 -0.064 0.000 1.205 187 P CA -0.003 63.150 63.100 0.089 0.000 0.771 187 P CB 1.441 33.204 31.700 0.105 0.000 0.858 188 V N 3.059 122.979 119.914 0.010 0.000 2.709 188 V HA 0.206 4.326 4.120 -0.000 0.000 0.308 188 V C -0.010 176.088 176.094 0.007 0.000 1.062 188 V CA -0.764 61.488 62.300 -0.080 0.000 0.901 188 V CB 1.394 33.233 31.823 0.027 0.000 1.003 188 V HN 0.536 nan 8.190 nan 0.000 0.425 189 H N 3.231 122.296 119.070 -0.008 0.000 3.086 189 H HA 0.515 5.071 4.556 -0.000 0.000 0.265 189 H C 0.441 175.846 175.328 0.128 0.000 1.092 189 H CA 0.752 56.877 56.048 0.128 0.000 1.487 189 H CB 0.376 30.138 29.762 -0.001 0.000 1.514 189 H HN 0.943 nan 8.280 nan 0.000 0.497 197 L N -1.331 119.925 121.223 0.055 0.000 2.474 197 L HA 0.348 4.688 4.340 -0.000 0.000 0.345 197 L C -0.309 176.620 176.870 0.098 0.000 0.968 197 L CA -0.051 54.846 54.840 0.095 0.000 1.204 197 L CB -0.568 41.520 42.059 0.048 0.000 0.868 197 L HN 0.780 nan 8.230 nan 0.000 0.375 198 G N 0.469 109.343 108.800 0.124 0.000 2.691 198 G HA2 0.446 4.406 3.960 -0.000 0.000 0.298 198 G HA3 0.446 4.406 3.960 -0.000 0.000 0.298 198 G C -1.016 173.965 174.900 0.135 0.000 1.471 198 G CA 0.320 45.488 45.100 0.113 0.000 0.912 198 G HN 0.749 nan 8.290 nan 0.000 0.553 199 S N 1.806 117.568 115.700 0.102 0.000 2.642 199 S HA 0.096 4.566 4.470 -0.000 0.000 0.308 199 S C -0.451 174.249 174.600 0.167 0.000 1.255 199 S CA 0.209 58.473 58.200 0.106 0.000 1.057 199 S CB 0.805 64.049 63.200 0.072 0.000 0.785 199 S HN 0.316 nan 8.310 nan 0.000 0.500 200 P HA -0.113 nan 4.420 nan 0.000 0.216 200 P C 1.129 178.557 177.300 0.213 0.000 1.153 200 P CA 1.294 64.611 63.100 0.361 0.000 0.858 200 P CB 0.094 31.996 31.700 0.336 0.000 0.789 201 E N -0.245 120.011 120.200 0.092 0.000 2.058 201 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 201 E C 1.969 178.575 176.600 0.011 0.000 0.997 201 E CA 1.328 57.732 56.400 0.007 0.000 0.801 201 E CB -0.719 28.988 29.700 0.011 0.000 0.746 201 E HN 0.429 nan 8.360 nan 0.000 0.450 202 E N -0.100 120.133 120.200 0.054 0.000 2.051 202 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 202 E C 2.161 178.802 176.600 0.067 0.000 0.991 202 E CA 1.309 57.739 56.400 0.051 0.000 0.799 202 E CB -0.068 29.668 29.700 0.061 0.000 0.748 202 E HN 0.068 nan 8.360 nan 0.000 0.449 203 V N 1.907 121.906 119.914 0.140 0.000 2.295 203 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 203 V C 2.370 178.554 176.094 0.150 0.000 1.049 203 V CA 1.432 63.846 62.300 0.190 0.000 1.024 203 V CB -0.449 31.599 31.823 0.375 0.000 0.648 203 V HN 0.321 nan 8.190 nan 0.000 0.447 204 L N -0.155 121.073 121.223 0.009 0.000 2.083 204 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 204 L C 2.233 179.029 176.870 -0.123 0.000 1.083 204 L CA 1.984 56.663 54.840 -0.268 0.000 0.752 204 L CB -0.434 41.225 42.059 -0.667 0.000 0.899 204 L HN 0.393 nan 8.230 nan 0.000 0.433 205 D N -0.185 120.173 120.400 -0.071 0.000 2.218 205 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 205 D C 1.850 178.141 176.300 -0.015 0.000 0.976 205 D CA 1.029 55.004 54.000 -0.043 0.000 0.853 205 D CB 0.195 40.980 40.800 -0.025 0.000 0.939 205 D HN 0.236 nan 8.370 nan 0.000 0.481 206 R N -1.286 119.218 120.500 0.006 0.000 2.397 206 R HA 0.232 4.572 4.340 -0.000 0.000 0.241 206 R C 0.424 176.741 176.300 0.028 0.000 0.914 206 R CA 0.072 56.182 56.100 0.016 0.000 1.071 206 R CB 1.080 31.392 30.300 0.020 0.000 1.116 206 R HN -0.056 nan 8.270 nan 0.000 0.524 207 T N -0.248 114.330 114.554 0.040 0.000 2.696 207 T HA 0.140 4.490 4.350 -0.000 0.000 0.291 207 T C -1.652 173.082 174.700 0.056 0.000 1.095 207 T CA -0.968 61.172 62.100 0.066 0.000 1.026 207 T CB 1.337 70.274 68.868 0.115 0.000 1.390 207 T HN 0.170 nan 8.240 nan 0.000 0.513 208 D N 1.145 121.594 120.400 0.081 0.000 2.340 208 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 208 D C 1.325 177.652 176.300 0.044 0.000 1.080 208 D CA -0.686 53.342 54.000 0.046 0.000 0.971 208 D CB 0.915 41.762 40.800 0.079 0.000 1.137 208 D HN 0.304 nan 8.370 nan 0.000 0.475 209 I N 0.696 121.206 120.570 -0.100 0.000 2.335 209 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 209 I C 1.937 178.009 176.117 -0.075 0.000 1.129 209 I CA 1.368 62.592 61.300 -0.126 0.000 1.402 209 I CB -0.912 36.923 38.000 -0.275 0.000 1.069 209 I HN 0.440 nan 8.210 nan 0.000 0.424 210 H N -0.414 118.757 119.070 0.169 0.000 2.363 210 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 210 H C 2.122 177.594 175.328 0.241 0.000 1.074 210 H CA 1.797 57.950 56.048 0.174 0.000 1.354 210 H CB -0.726 29.092 29.762 0.094 0.000 1.397 210 H HN 0.268 nan 8.280 nan 0.000 0.516 211 T N 1.568 116.311 114.554 0.314 0.000 2.777 211 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 211 T C 1.850 176.776 174.700 0.378 0.000 1.040 211 T CA 0.969 63.270 62.100 0.333 0.000 1.141 211 T CB -0.517 68.513 68.868 0.270 0.000 0.868 211 T HN 0.172 nan 8.240 nan 0.000 0.444 212 F N 1.537 121.606 119.950 0.198 0.000 2.126 212 F HA -0.171 4.356 4.527 0.000 0.000 0.299 212 F C 2.436 178.391 175.800 0.259 0.000 1.096 212 F CA 1.559 59.683 58.000 0.207 0.000 1.255 212 F CB -0.407 38.674 39.000 0.135 0.000 0.997 212 F HN 0.316 nan 8.300 nan 0.000 0.479 213 H N 0.342 119.554 119.070 0.237 0.000 2.321 213 H HA -0.112 4.444 4.556 0.000 0.000 0.300 213 H C 2.212 177.650 175.328 0.183 0.000 1.087 213 H CA 1.448 57.584 56.048 0.146 0.000 1.319 213 H CB 0.085 29.943 29.762 0.160 0.000 1.379 213 H HN 0.087 nan 8.280 nan 0.000 0.501 214 R N 0.050 120.689 120.500 0.233 0.000 2.120 214 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 214 R C 2.257 178.826 176.300 0.448 0.000 1.123 214 R CA 0.522 56.815 56.100 0.322 0.000 0.975 214 R CB -1.144 29.312 30.300 0.260 0.000 0.866 214 R HN 0.326 nan 8.270 nan 0.000 0.446 215 F N 0.742 120.599 119.950 -0.156 0.000 2.134 215 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 215 F C 2.202 177.802 175.800 -0.333 0.000 1.097 215 F CA 0.820 58.371 58.000 -0.748 0.000 1.264 215 F CB -0.814 37.669 39.000 -0.861 0.000 1.001 215 F HN 0.005 nan 8.300 nan 0.000 0.479 216 Y N 1.179 121.211 120.300 -0.446 0.000 2.145 216 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 216 Y C 2.520 178.246 175.900 -0.289 0.000 1.145 216 Y CA 2.318 60.138 58.100 -0.468 0.000 1.148 216 Y CB -0.704 37.506 38.460 -0.416 0.000 0.981 216 Y HN 0.204 nan 8.280 nan 0.000 0.507 217 Q N -1.372 118.489 119.800 0.101 0.000 2.096 217 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 217 Q C 2.085 178.087 176.000 0.004 0.000 0.982 217 Q CA 2.012 57.883 55.803 0.114 0.000 0.850 217 Q CB -0.623 28.280 28.738 0.275 0.000 0.901 217 Q HN 0.705 nan 8.270 nan 0.000 0.422 218 Y N 1.285 121.592 120.300 0.012 0.000 2.145 218 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 218 Y C 1.810 177.633 175.900 -0.128 0.000 1.145 218 Y CA 1.352 59.438 58.100 -0.023 0.000 1.148 218 Y CB -0.268 38.347 38.460 0.260 0.000 0.981 218 Y HN 0.002 nan 8.280 nan 0.000 0.507 219 L N -0.173 120.748 121.223 -0.502 0.000 2.083 219 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 219 L C 2.791 179.332 176.870 -0.549 0.000 1.083 219 L CA 1.189 55.650 54.840 -0.632 0.000 0.752 219 L CB -0.950 40.672 42.059 -0.728 0.000 0.899 219 L HN 0.386 nan 8.230 nan 0.000 0.433 220 A N -0.520 121.997 122.820 -0.504 0.000 1.873 220 A HA -0.290 4.030 4.320 -0.000 0.000 0.215 220 A C 2.116 179.545 177.584 -0.259 0.000 1.186 220 A CA 1.904 53.717 52.037 -0.374 0.000 0.616 220 A CB -0.814 18.005 19.000 -0.303 0.000 0.823 220 A HN 0.544 nan 8.150 nan 0.000 0.442 221 H N 1.043 119.908 119.070 -0.343 0.000 2.321 221 H HA -0.127 4.429 4.556 0.000 0.000 0.300 221 H C 2.384 177.529 175.328 -0.305 0.000 1.087 221 H CA 2.623 58.496 56.048 -0.291 0.000 1.319 221 H CB -0.185 29.392 29.762 -0.308 0.000 1.379 221 H HN 0.511 nan 8.280 nan 0.000 0.501 222 S N 0.121 115.494 115.700 -0.545 0.000 2.382 222 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 222 S C 2.004 176.427 174.600 -0.295 0.000 1.027 222 S CA 1.160 59.069 58.200 -0.485 0.000 0.991 222 S CB -0.193 62.655 63.200 -0.587 0.000 0.823 222 S HN 0.469 nan 8.310 nan 0.000 0.469 223 K N 0.552 120.777 120.400 -0.292 0.000 2.103 223 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 223 K C 2.547 179.093 176.600 -0.090 0.000 1.048 223 K CA 1.618 57.800 56.287 -0.174 0.000 0.930 223 K CB -0.228 32.152 32.500 -0.200 0.000 0.716 223 K HN 0.313 nan 8.250 nan 0.000 0.444 224 Q N 0.649 120.350 119.800 -0.165 0.000 2.083 224 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 224 Q C 1.940 177.865 176.000 -0.124 0.000 0.969 224 Q CA 1.109 56.834 55.803 -0.131 0.000 0.838 224 Q CB -0.018 28.627 28.738 -0.155 0.000 0.900 224 Q HN 0.048 nan 8.270 nan 0.000 0.436 225 V N 0.353 120.138 119.914 -0.214 0.000 2.343 225 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 225 V C 1.925 178.014 176.094 -0.010 0.000 1.051 225 V CA 1.859 64.080 62.300 -0.131 0.000 1.036 225 V CB -0.659 31.063 31.823 -0.169 0.000 0.654 225 V HN 0.375 nan 8.190 nan 0.000 0.451 226 F N 1.001 120.881 119.950 -0.116 0.000 2.102 226 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 226 F C 2.524 178.304 175.800 -0.034 0.000 1.105 226 F CA 1.757 59.712 58.000 -0.074 0.000 1.239 226 F CB -0.189 38.769 39.000 -0.070 0.000 0.991 226 F HN -0.030 nan 8.300 nan 0.000 0.474 227 R N 0.803 121.370 120.500 0.112 0.000 2.103 227 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 227 R C 2.142 178.420 176.300 -0.037 0.000 1.142 227 R CA 2.065 58.199 56.100 0.056 0.000 0.960 227 R CB -0.709 29.619 30.300 0.045 0.000 0.858 227 R HN 0.452 nan 8.270 nan 0.000 0.439 228 E N -1.549 118.611 120.200 -0.066 0.000 2.122 228 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 228 E C 1.314 177.841 176.600 -0.122 0.000 0.977 228 E CA 1.014 57.365 56.400 -0.082 0.000 0.820 228 E CB 0.169 29.822 29.700 -0.079 0.000 0.770 228 E HN 0.340 nan 8.360 nan 0.000 0.462 229 A N 0.821 123.547 122.820 -0.158 0.000 2.382 229 A HA 0.484 4.804 4.320 -0.000 0.000 0.228 229 A C 0.975 178.394 177.584 -0.276 0.000 1.217 229 A CA -0.007 51.926 52.037 -0.173 0.000 0.923 229 A CB 0.409 19.351 19.000 -0.097 0.000 0.979 229 A HN 0.167 nan 8.150 nan 0.000 0.515 230 A N 0.612 123.098 122.820 -0.557 0.000 2.520 230 A HA 0.414 4.734 4.320 -0.000 0.000 0.245 230 A C 0.239 177.395 177.584 -0.714 0.000 1.072 230 A CA 0.212 51.688 52.037 -0.935 0.000 0.761 230 A CB -0.078 17.634 19.000 -2.147 0.000 1.004 230 A HN 0.603 nan 8.150 nan 0.000 0.499 231 Q N 1.336 120.863 119.800 -0.456 0.000 2.205 231 Q HA 0.214 4.554 4.340 -0.000 0.000 0.249 231 Q C -0.414 175.481 176.000 -0.174 0.000 0.948 231 Q CA -0.564 55.099 55.803 -0.232 0.000 0.895 231 Q CB 1.052 29.726 28.738 -0.108 0.000 1.249 231 Q HN 0.877 nan 8.270 nan 0.000 0.458 232 N N 1.430 120.102 118.700 -0.047 0.000 2.518 232 N HA 0.008 4.748 4.740 -0.000 0.000 0.266 232 N C -1.911 173.547 175.510 -0.087 0.000 1.196 232 N CA -1.111 51.933 53.050 -0.010 0.000 0.947 232 N CB 0.736 39.221 38.487 -0.005 0.000 1.098 232 N HN 0.332 nan 8.380 nan 0.000 0.450 233 P HA -0.127 nan 4.420 nan 0.000 0.219 233 P C 0.317 177.487 177.300 -0.216 0.000 1.146 233 P CA 1.143 64.058 63.100 -0.308 0.000 0.808 233 P CB 0.313 31.496 31.700 -0.862 0.000 0.779 234 E N -0.381 119.727 120.200 -0.154 0.000 2.106 234 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 234 E C 2.025 178.613 176.600 -0.021 0.000 0.984 234 E CA 0.993 57.361 56.400 -0.053 0.000 0.806 234 E CB -0.599 29.090 29.700 -0.019 0.000 0.750 234 E HN 0.399 nan 8.360 nan 0.000 0.458 235 E N 0.187 120.374 120.200 -0.021 0.000 2.072 235 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 235 E C 1.880 178.496 176.600 0.026 0.000 0.985 235 E CA 1.073 57.474 56.400 0.001 0.000 0.801 235 E CB 0.172 29.868 29.700 -0.006 0.000 0.750 235 E HN 0.076 nan 8.360 nan 0.000 0.452 236 V N 1.233 121.164 119.914 0.029 0.000 2.307 236 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 236 V C 2.468 178.681 176.094 0.198 0.000 1.045 236 V CA 1.774 64.133 62.300 0.099 0.000 1.024 236 V CB -0.768 31.112 31.823 0.095 0.000 0.651 236 V HN 0.439 nan 8.190 nan 0.000 0.449 237 A N -0.226 122.657 122.820 0.105 0.000 1.940 237 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 237 A C 2.148 179.807 177.584 0.124 0.000 1.176 237 A CA 2.090 54.175 52.037 0.080 0.000 0.631 237 A CB -0.525 18.455 19.000 -0.034 0.000 0.814 237 A HN 0.531 nan 8.150 nan 0.000 0.446 238 E N -0.261 119.982 120.200 0.071 0.000 2.268 238 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 238 E C 1.738 178.363 176.600 0.041 0.000 0.995 238 E CA 1.069 57.495 56.400 0.043 0.000 0.836 238 E CB -0.295 29.419 29.700 0.023 0.000 0.763 238 E HN 0.320 nan 8.360 nan 0.000 0.491 239 V N 0.099 120.051 119.914 0.062 0.000 2.515 239 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 239 V C 1.722 177.735 176.094 -0.136 0.000 1.058 239 V CA 1.442 63.720 62.300 -0.036 0.000 1.064 239 V CB -0.582 31.214 31.823 -0.046 0.000 0.675 239 V HN 0.248 nan 8.190 nan 0.000 0.461 240 F N -0.313 119.548 119.950 -0.148 0.000 2.134 240 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 240 F C 2.039 177.716 175.800 -0.205 0.000 1.097 240 F CA 1.436 59.326 58.000 -0.183 0.000 1.264 240 F CB -0.622 38.293 39.000 -0.143 0.000 1.001 240 F HN 0.085 nan 8.300 nan 0.000 0.479 241 L N -0.672 120.570 121.223 0.031 0.000 2.093 241 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 241 L C 2.367 179.197 176.870 -0.067 0.000 1.085 241 L CA 1.665 56.483 54.840 -0.037 0.000 0.755 241 L CB -1.228 40.812 42.059 -0.032 0.000 0.904 241 L HN 0.063 nan 8.230 nan 0.000 0.435 242 T N -0.645 113.848 114.554 -0.102 0.000 2.746 242 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 242 T C 1.978 176.517 174.700 -0.267 0.000 1.039 242 T CA 1.320 63.343 62.100 -0.129 0.000 1.142 242 T CB -0.318 68.491 68.868 -0.098 0.000 0.866 242 T HN 0.433 nan 8.240 nan 0.000 0.444 243 A N 1.829 124.338 122.820 -0.518 0.000 1.898 243 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 243 A C 2.250 179.650 177.584 -0.306 0.000 1.181 243 A CA 1.538 53.112 52.037 -0.772 0.000 0.620 243 A CB -0.687 17.691 19.000 -1.038 0.000 0.819 243 A HN 0.564 nan 8.150 nan 0.000 0.442 244 L N -1.996 119.123 121.223 -0.173 0.000 2.376 244 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 244 L C 1.783 178.648 176.870 -0.009 0.000 1.133 244 L CA 1.676 56.484 54.840 -0.053 0.000 0.816 244 L CB -0.335 41.722 42.059 -0.004 0.000 0.933 244 L HN 0.207 nan 8.230 nan 0.000 0.449 245 R N 0.625 121.111 120.500 -0.023 0.000 2.312 245 R HA 0.430 4.769 4.340 -0.000 0.000 0.205 245 R C 0.801 177.091 176.300 -0.016 0.000 0.904 245 R CA 0.343 56.448 56.100 0.008 0.000 1.052 245 R CB 0.095 30.414 30.300 0.031 0.000 1.014 245 R HN 0.414 nan 8.270 nan 0.000 0.503 246 A N 2.817 125.611 122.820 -0.043 0.000 2.492 246 A HA 0.147 4.467 4.320 -0.000 0.000 0.254 246 A C -1.433 176.117 177.584 -0.057 0.000 1.091 246 A CA -1.116 50.908 52.037 -0.021 0.000 0.768 246 A CB 0.199 19.217 19.000 0.030 0.000 1.028 246 A HN 0.017 nan 8.150 nan 0.000 0.498 247 P HA -0.074 nan 4.420 nan 0.000 0.218 247 P C 0.288 177.513 177.300 -0.125 0.000 1.149 247 P CA 1.320 64.385 63.100 -0.058 0.000 0.817 247 P CB 0.227 31.916 31.700 -0.017 0.000 0.785 248 K N 0.518 120.857 120.400 -0.102 0.000 2.687 248 K HA 0.392 4.712 4.320 -0.000 0.000 0.197 248 K C -2.814 173.744 176.600 -0.070 0.000 1.049 248 K CA -2.691 53.526 56.287 -0.117 0.000 1.030 248 K CB 0.145 32.634 32.500 -0.018 0.000 1.261 248 K HN -0.116 nan 8.250 nan 0.000 0.565 249 P HA 0.083 nan 4.420 nan 0.000 0.268 249 P C -0.397 176.957 177.300 0.089 0.000 1.205 249 P CA -0.223 62.925 63.100 0.081 0.000 0.771 249 P CB 0.675 32.404 31.700 0.049 0.000 0.858 250 T N -0.265 114.312 114.554 0.039 0.000 2.824 250 T HA 0.157 4.507 4.350 -0.000 0.000 0.277 250 T C 1.005 175.658 174.700 -0.078 0.000 0.975 250 T CA -0.715 61.312 62.100 -0.123 0.000 0.966 250 T CB 0.408 69.064 68.868 -0.353 0.000 1.054 250 T HN 0.184 nan 8.240 nan 0.000 0.533 251 L N -0.202 120.965 121.223 -0.094 0.000 2.093 251 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 251 L C 0.976 177.766 176.870 -0.134 0.000 1.085 251 L CA 1.457 56.257 54.840 -0.067 0.000 0.755 251 L CB -0.478 41.547 42.059 -0.057 0.000 0.904 251 L HN 0.578 nan 8.230 nan 0.000 0.435 252 R N -1.695 118.637 120.500 -0.279 0.000 2.686 252 R HA 0.449 4.789 4.340 -0.000 0.000 0.286 252 R C -1.670 174.220 176.300 -0.682 0.000 0.969 252 R CA -0.662 55.181 56.100 -0.429 0.000 0.898 252 R CB 1.617 31.599 30.300 -0.530 0.000 1.183 252 R HN -0.095 nan 8.270 nan 0.000 0.456 253 Y N 1.151 121.131 120.300 -0.534 0.000 2.446 253 Y HA 0.457 5.008 4.550 0.000 0.000 0.345 253 Y C -0.615 174.920 175.900 -0.609 0.000 0.984 253 Y CA -0.691 57.169 58.100 -0.400 0.000 1.058 253 Y CB 1.595 39.889 38.460 -0.277 0.000 1.220 253 Y HN 0.387 nan 8.280 nan 0.000 0.455 254 F N 0.369 120.343 119.950 0.039 0.000 2.458 254 F HA 0.275 4.802 4.527 0.000 0.000 0.336 254 F C 1.253 177.075 175.800 0.037 0.000 1.114 254 F CA -0.829 57.185 58.000 0.023 0.000 0.987 254 F CB 2.026 41.033 39.000 0.012 0.000 1.130 254 F HN 0.571 nan 8.300 nan 0.000 0.458 255 T N -2.422 112.235 114.554 0.170 0.000 3.055 255 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 255 T C 0.643 175.418 174.700 0.125 0.000 1.111 255 T CA 0.869 63.038 62.100 0.115 0.000 1.118 255 T CB -0.042 68.874 68.868 0.081 0.000 0.909 255 T HN 0.578 nan 8.240 nan 0.000 0.501 256 T N -0.127 114.533 114.554 0.177 0.000 2.868 256 T HA 0.461 4.811 4.350 -0.000 0.000 0.306 256 T C -0.934 173.827 174.700 0.103 0.000 1.224 256 T CA -0.613 61.552 62.100 0.108 0.000 1.012 256 T CB 2.152 71.067 68.868 0.079 0.000 1.221 256 T HN 0.034 nan 8.240 nan 0.000 0.499 257 E N 0.907 121.103 120.200 -0.006 0.000 2.481 257 E HA 0.300 4.650 4.350 -0.000 0.000 0.198 257 E C 1.859 178.382 176.600 -0.128 0.000 1.027 257 E CA -0.219 56.137 56.400 -0.074 0.000 0.900 257 E CB 0.145 29.798 29.700 -0.079 0.000 0.993 257 E HN 0.512 nan 8.360 nan 0.000 0.482 258 R N 0.270 120.644 120.500 -0.209 0.000 2.133 258 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 258 R C 0.623 176.639 176.300 -0.473 0.000 1.151 258 R CA 1.498 57.345 56.100 -0.421 0.000 0.971 258 R CB -0.132 29.751 30.300 -0.695 0.000 0.866 258 R HN 0.205 nan 8.270 nan 0.000 0.447 259 F N -0.561 119.377 119.950 -0.021 0.000 2.727 259 F HA 0.096 4.623 4.527 -0.000 0.000 0.302 259 F C 1.462 177.236 175.800 -0.043 0.000 1.097 259 F CA -0.344 57.655 58.000 -0.002 0.000 1.330 259 F CB 0.046 39.069 39.000 0.039 0.000 1.084 259 F HN -0.045 nan 8.300 nan 0.000 0.578 260 L N 1.519 122.745 121.223 0.005 0.000 2.129 260 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 260 L C -0.122 176.724 176.870 -0.039 0.000 1.087 260 L CA 1.948 56.730 54.840 -0.096 0.000 0.757 260 L CB -1.963 39.974 42.059 -0.203 0.000 0.896 260 L HN 0.014 nan 8.230 nan 0.000 0.434 261 P HA -0.152 nan 4.420 nan 0.000 0.218 261 P C 2.000 179.340 177.300 0.065 0.000 1.152 261 P CA 0.912 64.020 63.100 0.013 0.000 0.826 261 P CB 0.138 31.839 31.700 0.002 0.000 0.790 262 L N -0.487 120.809 121.223 0.122 0.000 2.156 262 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 262 L C 2.524 179.507 176.870 0.188 0.000 1.095 262 L CA 1.290 56.255 54.840 0.207 0.000 0.770 262 L CB -1.617 40.619 42.059 0.295 0.000 0.914 262 L HN -0.135 nan 8.230 nan 0.000 0.439 263 L N -1.082 120.205 121.223 0.107 0.000 2.056 263 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 263 L C 2.721 179.595 176.870 0.007 0.000 1.078 263 L CA 1.198 56.053 54.840 0.025 0.000 0.749 263 L CB -0.181 41.867 42.059 -0.019 0.000 0.901 263 L HN 0.263 nan 8.230 nan 0.000 0.433 264 R N -0.449 120.056 120.500 0.009 0.000 2.092 264 R HA -0.205 4.135 4.340 -0.000 0.000 0.231 264 R C 2.295 178.615 176.300 0.033 0.000 1.119 264 R CA 1.837 57.939 56.100 0.003 0.000 0.970 264 R CB -0.359 29.935 30.300 -0.010 0.000 0.864 264 R HN 0.449 nan 8.270 nan 0.000 0.440 265 M N 0.292 119.933 119.600 0.069 0.000 2.159 265 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 265 M C 2.265 178.634 176.300 0.115 0.000 1.063 265 M CA 1.694 57.051 55.300 0.096 0.000 1.110 265 M CB -0.181 32.498 32.600 0.132 0.000 1.374 265 M HN -0.063 nan 8.290 nan 0.000 0.411 266 R N 0.779 121.351 120.500 0.120 0.000 2.081 266 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 266 R C 2.088 178.393 176.300 0.008 0.000 1.131 266 R CA 1.878 58.004 56.100 0.043 0.000 0.960 266 R CB -0.427 29.771 30.300 -0.170 0.000 0.856 266 R HN 0.551 nan 8.270 nan 0.000 0.436 267 L N 0.245 121.468 121.223 0.000 0.000 2.093 267 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 267 L C 1.722 178.599 176.870 0.012 0.000 1.085 267 L CA 1.029 55.867 54.840 -0.003 0.000 0.755 267 L CB -0.402 41.649 42.059 -0.013 0.000 0.904 267 L HN 0.195 nan 8.230 nan 0.000 0.435 268 D N -0.470 119.944 120.400 0.022 0.000 2.347 268 D HA -0.087 4.553 4.640 -0.000 0.000 0.215 268 D C 0.237 176.556 176.300 0.031 0.000 0.976 268 D CA 0.896 54.910 54.000 0.024 0.000 0.884 268 D CB 0.177 40.992 40.800 0.024 0.000 0.915 268 D HN 0.206 nan 8.370 nan 0.000 0.526 269 D N -0.339 120.086 120.400 0.043 0.000 2.408 269 D HA 0.170 4.810 4.640 -0.000 0.000 0.261 269 D C -2.017 174.310 176.300 0.045 0.000 1.190 269 D CA -2.102 51.926 54.000 0.047 0.000 0.910 269 D CB 1.679 42.517 40.800 0.063 0.000 1.097 269 D HN -0.207 nan 8.370 nan 0.000 0.522 270 P HA -0.114 nan 4.420 nan 0.000 0.222 270 P C 1.313 178.631 177.300 0.031 0.000 1.147 270 P CA 0.791 63.907 63.100 0.027 0.000 0.790 270 P CB 0.220 31.931 31.700 0.019 0.000 0.780 271 S N -1.398 114.322 115.700 0.034 0.000 2.474 271 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 271 S C 1.913 176.541 174.600 0.048 0.000 0.997 271 S CA 1.017 59.237 58.200 0.033 0.000 0.949 271 S CB -1.488 61.730 63.200 0.029 0.000 0.766 271 S HN 0.294 nan 8.310 nan 0.000 0.517 272 G N 0.957 109.798 108.800 0.068 0.000 2.245 272 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 272 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 272 G C 1.221 176.201 174.900 0.132 0.000 0.985 272 G CA 1.078 46.244 45.100 0.110 0.000 0.625 272 G HN 1.352 nan 8.290 nan 0.000 0.536 273 S N 0.200 115.951 115.700 0.085 0.000 2.382 273 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 273 S C 1.722 176.365 174.600 0.072 0.000 1.027 273 S CA 1.732 59.972 58.200 0.067 0.000 0.991 273 S CB -0.557 62.666 63.200 0.038 0.000 0.823 273 S HN 0.724 nan 8.310 nan 0.000 0.469 274 N N 0.162 118.914 118.700 0.087 0.000 2.142 274 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 274 N C 1.697 177.266 175.510 0.099 0.000 1.023 274 N CA 1.406 54.505 53.050 0.081 0.000 0.852 274 N CB -0.323 38.215 38.487 0.084 0.000 0.998 274 N HN 0.499 nan 8.380 nan 0.000 0.424 275 Y N 1.996 122.325 120.300 0.049 0.000 2.145 275 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 275 Y C 2.180 178.124 175.900 0.072 0.000 1.145 275 Y CA 1.105 59.242 58.100 0.062 0.000 1.148 275 Y CB -0.508 37.991 38.460 0.065 0.000 0.981 275 Y HN -0.203 nan 8.280 nan 0.000 0.507 276 V N -0.335 119.598 119.914 0.032 0.000 2.287 276 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 276 V C 2.299 178.365 176.094 -0.048 0.000 1.053 276 V CA 2.500 64.785 62.300 -0.025 0.000 1.027 276 V CB -1.153 30.713 31.823 0.071 0.000 0.646 276 V HN 0.494 nan 8.190 nan 0.000 0.447 277 T N 0.153 114.698 114.554 -0.015 0.000 2.737 277 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 277 T C 2.063 176.770 174.700 0.011 0.000 1.038 277 T CA 1.604 63.713 62.100 0.016 0.000 1.144 277 T CB -0.425 68.451 68.868 0.014 0.000 0.866 277 T HN 0.573 nan 8.240 nan 0.000 0.434 278 A N 1.218 124.006 122.820 -0.054 0.000 1.877 278 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 278 A C 2.238 179.746 177.584 -0.126 0.000 1.186 278 A CA 1.892 53.888 52.037 -0.067 0.000 0.620 278 A CB -0.650 18.314 19.000 -0.061 0.000 0.822 278 A HN 0.407 nan 8.150 nan 0.000 0.443 279 M N -1.179 118.248 119.600 -0.289 0.000 2.175 279 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 279 M C 1.859 178.074 176.300 -0.141 0.000 1.063 279 M CA 2.197 57.318 55.300 -0.298 0.000 1.119 279 M CB -0.778 31.473 32.600 -0.582 0.000 1.377 279 M HN 0.648 nan 8.290 nan 0.000 0.415 280 H N 0.092 119.112 119.070 -0.083 0.000 2.321 280 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 280 H C 2.053 177.432 175.328 0.085 0.000 1.087 280 H CA 2.658 58.766 56.048 0.099 0.000 1.319 280 H CB -0.102 29.733 29.762 0.122 0.000 1.379 280 H HN 0.498 nan 8.280 nan 0.000 0.501 281 R N 0.095 120.645 120.500 0.083 0.000 2.092 281 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 281 R C 2.108 178.356 176.300 -0.086 0.000 1.119 281 R CA 1.717 57.837 56.100 0.034 0.000 0.970 281 R CB -0.265 30.075 30.300 0.066 0.000 0.864 281 R HN 0.298 nan 8.270 nan 0.000 0.440 282 E N 1.075 121.197 120.200 -0.130 0.000 2.077 282 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 282 E C 1.832 178.174 176.600 -0.430 0.000 0.989 282 E CA 1.820 58.118 56.400 -0.171 0.000 0.800 282 E CB 0.025 29.658 29.700 -0.112 0.000 0.746 282 E HN 0.274 nan 8.360 nan 0.000 0.452 283 V N -0.578 118.934 119.914 -0.669 0.000 2.500 283 V HA -0.029 4.091 4.120 -0.000 0.000 0.243 283 V C 1.588 177.143 176.094 -0.898 0.000 1.039 283 V CA 1.482 63.102 62.300 -1.133 0.000 1.053 283 V CB -0.402 30.706 31.823 -1.192 0.000 0.695 283 V HN 0.167 nan 8.190 nan 0.000 0.463 284 F N -0.217 119.546 119.950 -0.310 0.000 2.482 284 F HA 0.646 5.173 4.527 0.000 0.000 0.278 284 F C 1.406 177.130 175.800 -0.128 0.000 0.969 284 F CA 0.879 58.747 58.000 -0.220 0.000 1.223 284 F CB -0.496 38.287 39.000 -0.362 0.000 1.140 284 F HN 0.262 nan 8.300 nan 0.000 0.672 285 G N -0.503 108.330 108.800 0.054 0.000 2.439 285 G HA2 0.080 4.040 3.960 -0.000 0.000 0.186 285 G HA3 0.080 4.040 3.960 -0.000 0.000 0.186 285 G C -1.981 173.017 174.900 0.163 0.000 1.260 285 G CA -0.928 44.226 45.100 0.091 0.000 1.020 285 G HN 0.051 nan 8.290 nan 0.000 0.470 286 D N 0.675 121.170 120.400 0.158 0.000 2.232 286 D HA 0.642 5.282 4.640 -0.000 0.000 0.242 286 D C 0.613 177.014 176.300 0.169 0.000 1.093 286 D CA 0.798 54.895 54.000 0.162 0.000 0.845 286 D CB 1.725 42.582 40.800 0.096 0.000 1.124 286 D HN 0.934 nan 8.370 nan 0.000 0.467 287 V N 0.000 120.006 119.914 0.153 0.000 2.409 287 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 287 V CA 0.000 62.330 62.300 0.050 0.000 1.235 287 V CB 0.000 31.824 31.823 0.002 0.000 1.184 287 V HN 0.000 nan 8.190 nan 0.000 0.556