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 3hb5_1_X 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 AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 R N 0.859 121.352 120.500 -0.011 0.000 2.528 2 R HA 0.504 4.846 4.340 0.004 0.000 0.271 2 R C -0.600 175.701 176.300 0.002 0.000 1.056 2 R CA -0.057 56.026 56.100 -0.029 0.000 1.117 2 R CB 0.496 30.788 30.300 -0.013 0.000 1.085 2 R HN 0.208 nan 8.270 nan 0.000 0.530 3 T N 2.109 116.652 114.554 -0.018 0.000 2.738 3 T HA 0.105 4.457 4.350 0.004 0.000 0.293 3 T C 0.136 174.944 174.700 0.179 0.000 0.913 3 T CA -0.306 61.848 62.100 0.091 0.000 1.103 3 T CB 0.405 69.349 68.868 0.126 0.000 0.880 3 T HN 0.163 nan 8.240 nan 0.000 0.526 4 V N 5.557 125.566 119.914 0.159 0.000 2.427 4 V HA 0.219 4.341 4.120 0.004 0.000 0.268 4 V C 0.320 176.520 176.094 0.177 0.000 1.046 4 V CA -0.496 61.917 62.300 0.188 0.000 0.970 4 V CB 0.729 32.673 31.823 0.201 0.000 1.001 4 V HN 0.637 nan 8.190 nan 0.000 0.476 5 V N 6.767 126.782 119.914 0.168 0.000 2.417 5 V HA 0.504 4.626 4.120 0.004 0.000 0.291 5 V C -0.276 175.879 176.094 0.102 0.000 1.024 5 V CA -0.588 61.763 62.300 0.084 0.000 0.861 5 V CB 1.781 33.604 31.823 -0.000 0.000 0.985 5 V HN 0.725 nan 8.190 nan 0.000 0.436 6 L N 6.349 127.573 121.223 0.002 0.000 2.325 6 L HA 0.685 5.027 4.340 0.004 0.000 0.281 6 L C -0.923 175.874 176.870 -0.122 0.000 1.004 6 L CA -0.207 54.606 54.840 -0.044 0.000 0.823 6 L CB 1.124 43.063 42.059 -0.199 0.000 1.236 6 L HN 0.575 nan 8.230 nan 0.000 0.415 7 I N 3.688 124.204 120.570 -0.090 0.000 2.433 7 I HA 0.402 4.575 4.170 0.004 0.000 0.292 7 I C 0.251 176.308 176.117 -0.099 0.000 1.001 7 I CA -0.579 60.651 61.300 -0.117 0.000 1.119 7 I CB 2.170 40.082 38.000 -0.147 0.000 1.289 7 I HN 0.571 nan 8.210 nan 0.000 0.438 8 T N 0.968 115.467 114.554 -0.091 0.000 2.922 8 T HA 0.578 4.930 4.350 0.004 0.000 0.285 8 T C 0.736 175.401 174.700 -0.060 0.000 1.005 8 T CA -0.076 61.988 62.100 -0.060 0.000 1.061 8 T CB 1.569 70.414 68.868 -0.037 0.000 1.007 8 T HN 1.145 nan 8.240 nan 0.000 0.502 9 G N 0.481 109.254 108.800 -0.044 0.000 2.324 9 G HA2 -0.206 3.756 3.960 0.004 0.000 0.292 9 G HA3 -0.206 3.756 3.960 0.004 0.000 0.292 9 G C 0.429 175.277 174.900 -0.087 0.000 1.079 9 G CA -0.181 44.889 45.100 -0.049 0.000 1.026 9 G HN 1.021 nan 8.290 nan 0.000 0.506 10 C N 0.705 119.946 119.300 -0.098 0.000 2.693 10 C HA 0.334 4.796 4.460 0.004 0.000 0.286 10 C C 2.572 177.475 174.990 -0.146 0.000 1.277 10 C CA 0.603 59.536 59.018 -0.141 0.000 1.705 10 C CB -0.923 26.717 27.740 -0.167 0.000 1.879 10 C HN 0.971 nan 8.230 nan 0.000 0.607 11 S N 0.809 116.445 115.700 -0.107 0.000 2.489 11 S HA 0.042 4.515 4.470 0.004 0.000 0.228 11 S C 0.668 175.204 174.600 -0.107 0.000 0.995 11 S CA 0.714 58.855 58.200 -0.098 0.000 0.934 11 S CB -0.172 62.996 63.200 -0.054 0.000 0.771 11 S HN 0.697 nan 8.310 nan 0.000 0.522 12 S N -1.483 114.150 115.700 -0.111 0.000 2.643 12 S HA 0.720 5.192 4.470 0.004 0.000 0.270 12 S C 0.474 175.027 174.600 -0.078 0.000 1.166 12 S CA -0.401 57.742 58.200 -0.095 0.000 0.815 12 S CB 0.735 63.888 63.200 -0.078 0.000 1.139 12 S HN 1.536 nan 8.310 nan 0.000 0.472 13 G N 1.185 109.989 108.800 0.007 0.000 2.582 13 G HA2 -0.275 3.688 3.960 0.004 0.000 0.288 13 G HA3 -0.275 3.688 3.960 0.004 0.000 0.288 13 G C 0.641 175.598 174.900 0.094 0.000 1.247 13 G CA 0.448 45.566 45.100 0.030 0.000 0.972 13 G HN 1.257 nan 8.290 nan 0.000 0.557 14 I N 1.611 122.159 120.570 -0.037 0.000 2.226 14 I HA -0.052 4.121 4.170 0.004 0.000 0.245 14 I C 3.085 179.099 176.117 -0.170 0.000 1.100 14 I CA 2.103 63.350 61.300 -0.087 0.000 1.374 14 I CB -0.666 37.278 38.000 -0.094 0.000 1.057 14 I HN 0.651 nan 8.210 nan 0.000 0.413 15 G N 0.684 109.379 108.800 -0.176 0.000 2.418 15 G HA2 -0.236 3.726 3.960 0.004 0.000 0.217 15 G HA3 -0.236 3.726 3.960 0.004 0.000 0.217 15 G C 1.745 176.519 174.900 -0.209 0.000 1.158 15 G CA 0.664 45.634 45.100 -0.218 0.000 0.771 15 G HN 0.349 nan 8.290 nan 0.000 0.545 16 L N -0.469 120.645 121.223 -0.181 0.000 1.994 16 L HA -0.071 4.272 4.340 0.004 0.000 0.208 16 L C 2.783 179.481 176.870 -0.287 0.000 1.071 16 L CA 1.960 56.649 54.840 -0.253 0.000 0.745 16 L CB -0.306 41.580 42.059 -0.288 0.000 0.892 16 L HN 0.302 nan 8.230 nan 0.000 0.431 17 H N -1.015 117.949 119.070 -0.177 0.000 2.389 17 H HA -0.176 4.382 4.556 0.003 0.000 0.299 17 H C 1.823 177.036 175.328 -0.191 0.000 1.081 17 H CA 1.775 57.729 56.048 -0.157 0.000 1.345 17 H CB -0.166 29.525 29.762 -0.120 0.000 1.393 17 H HN 0.277 nan 8.280 nan 0.000 0.520 18 L N 0.678 121.809 121.223 -0.153 0.000 2.012 18 L HA -0.144 4.198 4.340 0.004 0.000 0.210 18 L C 2.379 179.099 176.870 -0.250 0.000 1.073 18 L CA 1.865 56.547 54.840 -0.264 0.000 0.748 18 L CB -0.952 40.813 42.059 -0.490 0.000 0.891 18 L HN 0.260 nan 8.230 nan 0.000 0.431 19 A N -0.853 121.819 122.820 -0.247 0.000 1.908 19 A HA -0.182 4.140 4.320 0.004 0.000 0.218 19 A C 2.221 179.680 177.584 -0.208 0.000 1.181 19 A CA 2.478 54.376 52.037 -0.233 0.000 0.627 19 A CB -1.265 17.590 19.000 -0.241 0.000 0.818 19 A HN 0.572 nan 8.150 nan 0.000 0.445 20 V N -2.650 117.143 119.914 -0.202 0.000 3.235 20 V HA 0.078 4.200 4.120 0.004 0.000 0.259 20 V C 2.201 178.230 176.094 -0.108 0.000 1.133 20 V CA 1.673 63.874 62.300 -0.164 0.000 1.128 20 V CB -0.700 31.014 31.823 -0.181 0.000 0.757 20 V HN 0.444 nan 8.190 nan 0.000 0.469 21 R N 0.950 121.384 120.500 -0.109 0.000 2.075 21 R HA 0.078 4.420 4.340 0.004 0.000 0.232 21 R C 2.000 178.247 176.300 -0.089 0.000 1.126 21 R CA 2.007 58.060 56.100 -0.078 0.000 0.963 21 R CB -0.868 29.385 30.300 -0.078 0.000 0.858 21 R HN 0.560 nan 8.270 nan 0.000 0.435 22 L N -0.260 120.863 121.223 -0.165 0.000 2.044 22 L HA 0.015 4.357 4.340 0.004 0.000 0.205 22 L C 2.500 179.366 176.870 -0.007 0.000 1.075 22 L CA 1.257 55.963 54.840 -0.224 0.000 0.747 22 L CB -0.634 41.161 42.059 -0.440 0.000 0.903 22 L HN 0.364 nan 8.230 nan 0.000 0.435 23 A N -0.080 122.716 122.820 -0.040 0.000 1.933 23 A HA -0.188 4.134 4.320 0.004 0.000 0.218 23 A C 2.341 179.943 177.584 0.029 0.000 1.175 23 A CA 1.890 53.927 52.037 0.000 0.000 0.628 23 A CB -0.553 18.411 19.000 -0.060 0.000 0.814 23 A HN 0.504 nan 8.150 nan 0.000 0.444 24 S N -0.440 115.267 115.700 0.012 0.000 2.605 24 S HA 0.088 4.560 4.470 0.004 0.000 0.217 24 S C 0.209 174.834 174.600 0.041 0.000 0.958 24 S CA 0.248 58.460 58.200 0.020 0.000 0.919 24 S CB -0.641 62.559 63.200 0.001 0.000 0.780 24 S HN 0.442 nan 8.310 nan 0.000 0.507 25 D N 3.263 123.710 120.400 0.079 0.000 2.472 25 D HA 0.160 4.802 4.640 0.004 0.000 0.248 25 D C -1.301 175.041 176.300 0.070 0.000 1.174 25 D CA -1.415 52.649 54.000 0.107 0.000 0.883 25 D CB 0.859 41.803 40.800 0.239 0.000 1.149 25 D HN 0.024 nan 8.370 nan 0.000 0.488 26 P HA -0.266 nan 4.420 nan 0.000 0.220 26 P C 1.120 178.431 177.300 0.018 0.000 1.155 26 P CA 1.624 64.741 63.100 0.028 0.000 0.880 26 P CB -0.008 31.707 31.700 0.025 0.000 0.790 27 S N -1.783 113.927 115.700 0.017 0.000 2.561 27 S HA -0.092 4.381 4.470 0.004 0.000 0.225 27 S C 0.984 175.561 174.600 -0.038 0.000 0.977 27 S CA 0.265 58.454 58.200 -0.017 0.000 0.926 27 S CB -1.009 62.169 63.200 -0.037 0.000 0.769 27 S HN 0.185 nan 8.310 nan 0.000 0.533 28 Q N 0.598 120.393 119.800 -0.009 0.000 2.435 28 Q HA -0.169 4.174 4.340 0.004 0.000 0.286 28 Q C 0.822 176.767 176.000 -0.091 0.000 1.229 28 Q CA 0.709 56.502 55.803 -0.016 0.000 0.884 28 Q CB -2.385 26.345 28.738 -0.013 0.000 1.245 28 Q HN 0.775 nan 8.270 nan 0.000 0.488 29 S N -1.125 114.433 115.700 -0.238 0.000 2.527 29 S HA 0.081 4.553 4.470 0.004 0.000 0.222 29 S C 0.180 174.492 174.600 -0.480 0.000 0.985 29 S CA 0.414 58.339 58.200 -0.457 0.000 0.921 29 S CB 0.183 62.927 63.200 -0.761 0.000 0.772 29 S HN 0.344 nan 8.310 nan 0.000 0.529 30 F N 1.865 121.806 119.950 -0.014 0.000 2.467 30 F HA 0.591 5.121 4.527 0.005 0.000 0.336 30 F C 0.010 175.789 175.800 -0.035 0.000 1.123 30 F CA -1.499 56.490 58.000 -0.018 0.000 0.964 30 F CB 1.278 40.263 39.000 -0.025 0.000 1.136 30 F HN -0.240 nan 8.300 nan 0.000 0.447 31 K N 3.031 123.517 120.400 0.144 0.000 2.253 31 K HA 0.580 4.902 4.320 0.004 0.000 0.277 31 K C -1.468 175.123 176.600 -0.015 0.000 1.053 31 K CA -0.316 55.984 56.287 0.023 0.000 0.892 31 K CB 0.838 33.337 32.500 -0.003 0.000 1.102 31 K HN 0.447 nan 8.250 nan 0.000 0.469 32 V N 6.524 126.375 119.914 -0.106 0.000 2.370 32 V HA 0.305 4.427 4.120 0.004 0.000 0.283 32 V C -0.859 175.101 176.094 -0.223 0.000 1.023 32 V CA -0.747 61.486 62.300 -0.112 0.000 0.857 32 V CB 0.497 32.254 31.823 -0.110 0.000 0.985 32 V HN 0.599 nan 8.190 nan 0.000 0.443 33 Y N 3.217 123.498 120.300 -0.032 0.000 2.454 33 Y HA 0.591 5.143 4.550 0.004 0.000 0.345 33 Y C 0.723 176.578 175.900 -0.075 0.000 0.970 33 Y CA -0.429 57.652 58.100 -0.032 0.000 1.204 33 Y CB 1.148 39.604 38.460 -0.006 0.000 1.122 33 Y HN 0.686 nan 8.280 nan 0.000 0.514 34 A N 3.102 125.929 122.820 0.012 0.000 2.279 34 A HA 0.466 4.788 4.320 0.004 0.000 0.306 34 A C 0.367 177.933 177.584 -0.029 0.000 1.300 34 A CA -0.520 51.477 52.037 -0.067 0.000 0.925 34 A CB -0.295 18.597 19.000 -0.181 0.000 1.152 34 A HN 0.673 nan 8.150 nan 0.000 0.544 35 T N 0.817 115.358 114.554 -0.023 0.000 2.907 35 T HA 0.716 5.068 4.350 0.004 0.000 0.284 35 T C -0.498 174.188 174.700 -0.024 0.000 1.004 35 T CA -0.502 61.596 62.100 -0.004 0.000 1.063 35 T CB 0.557 69.432 68.868 0.011 0.000 0.992 35 T HN 0.334 nan 8.240 nan 0.000 0.483 36 L N 2.415 123.636 121.223 -0.004 0.000 2.422 36 L HA 0.593 4.936 4.340 0.004 0.000 0.264 36 L C 1.576 178.454 176.870 0.013 0.000 0.984 36 L CA -0.976 53.860 54.840 -0.007 0.000 0.819 36 L CB 1.694 43.745 42.059 -0.013 0.000 1.330 36 L HN 0.712 nan 8.230 nan 0.000 0.410 37 R N 0.565 121.074 120.500 0.014 0.000 2.083 37 R HA -0.085 4.257 4.340 0.004 0.000 0.237 37 R C -0.620 175.696 176.300 0.027 0.000 1.137 37 R CA 1.706 57.821 56.100 0.024 0.000 0.951 37 R CB 0.180 30.497 30.300 0.029 0.000 0.851 37 R HN 0.811 nan 8.270 nan 0.000 0.434 38 D N -0.619 119.796 120.400 0.026 0.000 2.549 38 D HA 0.187 4.829 4.640 0.004 0.000 0.251 38 D C 0.368 176.688 176.300 0.033 0.000 1.153 38 D CA -0.230 53.788 54.000 0.030 0.000 0.861 38 D CB 1.888 42.705 40.800 0.028 0.000 1.207 38 D HN 0.002 nan 8.370 nan 0.000 0.543 39 L N 2.768 124.017 121.223 0.043 0.000 2.265 39 L HA -0.171 4.171 4.340 0.004 0.000 0.215 39 L C 2.215 179.121 176.870 0.059 0.000 1.117 39 L CA 1.087 55.962 54.840 0.058 0.000 0.782 39 L CB -0.349 41.752 42.059 0.070 0.000 0.914 39 L HN 0.444 nan 8.230 nan 0.000 0.441 40 K N -0.346 120.082 120.400 0.045 0.000 2.362 40 K HA -0.161 4.162 4.320 0.004 0.000 0.202 40 K C 1.508 178.133 176.600 0.041 0.000 1.045 40 K CA 1.722 58.034 56.287 0.042 0.000 0.936 40 K CB -0.755 31.764 32.500 0.032 0.000 0.747 40 K HN 0.340 nan 8.250 nan 0.000 0.467 41 T N -1.454 113.121 114.554 0.036 0.000 3.144 41 T HA -0.009 4.344 4.350 0.004 0.000 0.249 41 T C 1.613 176.325 174.700 0.020 0.000 1.089 41 T CA 0.018 62.132 62.100 0.023 0.000 0.989 41 T CB 0.083 68.957 68.868 0.011 0.000 0.992 41 T HN 0.543 nan 8.240 nan 0.000 0.540 42 Q N 0.875 120.706 119.800 0.052 0.000 2.472 42 Q HA 0.184 4.526 4.340 0.004 0.000 0.208 42 Q C 2.107 178.175 176.000 0.115 0.000 0.958 42 Q CA 0.799 56.639 55.803 0.062 0.000 0.932 42 Q CB -0.655 28.176 28.738 0.155 0.000 1.007 42 Q HN 0.489 nan 8.270 nan 0.000 0.508 43 G N 1.953 110.825 108.800 0.121 0.000 2.453 43 G HA2 -0.264 3.699 3.960 0.004 0.000 0.215 43 G HA3 -0.264 3.699 3.960 0.004 0.000 0.215 43 G C 1.494 176.449 174.900 0.092 0.000 1.201 43 G CA 0.695 45.883 45.100 0.147 0.000 0.784 43 G HN 0.304 nan 8.290 nan 0.000 0.545 44 R N -0.482 120.025 120.500 0.013 0.000 2.119 44 R HA -0.116 4.226 4.340 0.004 0.000 0.246 44 R C 2.495 178.729 176.300 -0.110 0.000 1.146 44 R CA 1.386 57.461 56.100 -0.042 0.000 0.962 44 R CB -0.593 29.668 30.300 -0.065 0.000 0.863 44 R HN 0.378 nan 8.270 nan 0.000 0.442 45 L N -0.374 120.741 121.223 -0.180 0.000 2.191 45 L HA -0.141 4.201 4.340 0.004 0.000 0.212 45 L C 1.381 178.000 176.870 -0.418 0.000 1.103 45 L CA 1.651 56.276 54.840 -0.358 0.000 0.769 45 L CB -0.229 41.541 42.059 -0.481 0.000 0.908 45 L HN 0.203 nan 8.230 nan 0.000 0.438 46 W N -0.475 120.789 121.300 -0.060 0.000 2.539 46 W HA 0.044 4.707 4.660 0.006 0.000 0.281 46 W C 2.518 179.008 176.519 -0.047 0.000 1.220 46 W CA 0.615 57.931 57.345 -0.049 0.000 1.332 46 W CB -0.183 29.256 29.460 -0.036 0.000 1.095 46 W HN 0.152 nan 8.180 nan 0.000 0.571 47 E N 1.076 121.357 120.200 0.136 0.000 2.070 47 E HA -0.290 4.062 4.350 0.004 0.000 0.197 47 E C 2.217 178.830 176.600 0.022 0.000 1.004 47 E CA 1.995 58.433 56.400 0.064 0.000 0.805 47 E CB -0.231 29.486 29.700 0.029 0.000 0.744 47 E HN 0.180 nan 8.360 nan 0.000 0.451 48 A N 0.907 123.705 122.820 -0.037 0.000 1.929 48 A HA 0.043 4.365 4.320 0.004 0.000 0.216 48 A C 2.384 179.929 177.584 -0.064 0.000 1.176 48 A CA 1.511 53.499 52.037 -0.081 0.000 0.628 48 A CB -0.667 18.221 19.000 -0.186 0.000 0.816 48 A HN 0.427 nan 8.150 nan 0.000 0.444 49 A N 0.363 123.145 122.820 -0.064 0.000 1.908 49 A HA -0.201 4.121 4.320 0.004 0.000 0.218 49 A C 2.173 179.788 177.584 0.051 0.000 1.181 49 A CA 2.270 54.294 52.037 -0.022 0.000 0.627 49 A CB -0.483 18.503 19.000 -0.024 0.000 0.818 49 A HN 0.519 nan 8.150 nan 0.000 0.445 50 R N 0.296 120.850 120.500 0.090 0.000 2.091 50 R HA -0.066 4.276 4.340 0.004 0.000 0.238 50 R C 2.092 178.412 176.300 0.034 0.000 1.136 50 R CA 2.139 58.280 56.100 0.069 0.000 0.959 50 R CB -0.902 29.441 30.300 0.072 0.000 0.856 50 R HN 0.376 nan 8.270 nan 0.000 0.437 51 A N 0.517 123.349 122.820 0.020 0.000 1.902 51 A HA -0.048 4.275 4.320 0.004 0.000 0.217 51 A C 1.975 179.563 177.584 0.007 0.000 1.181 51 A CA 1.459 53.501 52.037 0.009 0.000 0.623 51 A CB -0.421 18.580 19.000 0.001 0.000 0.818 51 A HN 0.360 nan 8.150 nan 0.000 0.443 52 L N -1.202 120.022 121.223 0.000 0.000 2.629 52 L HA 0.258 4.600 4.340 0.004 0.000 0.230 52 L C 1.242 178.118 176.870 0.009 0.000 1.151 52 L CA 0.374 55.214 54.840 0.001 0.000 0.924 52 L CB -0.739 41.314 42.059 -0.010 0.000 1.137 52 L HN 0.562 nan 8.230 nan 0.000 0.457 53 A N -0.489 122.341 122.820 0.017 0.000 2.687 53 A HA -0.228 4.094 4.320 0.004 0.000 0.299 53 A C 0.706 178.307 177.584 0.028 0.000 1.497 53 A CA 0.263 52.315 52.037 0.025 0.000 0.751 53 A CB -2.718 16.293 19.000 0.018 0.000 1.048 53 A HN 0.477 nan 8.150 nan 0.000 0.464 54 C N 0.702 120.022 119.300 0.034 0.000 2.596 54 C HA 0.378 4.840 4.460 0.004 0.000 0.414 54 C C -0.943 174.077 174.990 0.049 0.000 1.396 54 C CA -0.312 58.727 59.018 0.035 0.000 1.698 54 C CB -0.542 27.213 27.740 0.026 0.000 2.572 54 C HN 0.687 nan 8.230 nan 0.000 0.604 55 P HA 0.111 nan 4.420 nan 0.000 0.265 55 P C -2.282 175.047 177.300 0.047 0.000 1.187 55 P CA -0.429 62.691 63.100 0.034 0.000 0.766 55 P CB -0.264 31.451 31.700 0.024 0.000 0.820 56 P HA -0.097 nan 4.420 nan 0.000 0.263 56 P C 1.104 178.423 177.300 0.031 0.000 1.162 56 P CA 1.934 65.055 63.100 0.035 0.000 0.758 56 P CB -0.032 31.675 31.700 0.013 0.000 0.773 57 G N 2.210 111.031 108.800 0.036 0.000 2.184 57 G HA2 -0.338 3.624 3.960 0.004 0.000 0.264 57 G HA3 -0.338 3.624 3.960 0.004 0.000 0.264 57 G C 1.306 176.204 174.900 -0.004 0.000 0.975 57 G CA 0.756 45.864 45.100 0.014 0.000 0.642 57 G HN 0.618 nan 8.290 nan 0.000 0.536 58 S N -1.272 114.436 115.700 0.013 0.000 2.377 58 S HA 0.408 4.880 4.470 0.004 0.000 0.223 58 S C 0.856 175.427 174.600 -0.049 0.000 1.030 58 S CA 1.308 59.505 58.200 -0.005 0.000 0.970 58 S CB 0.262 63.472 63.200 0.016 0.000 0.830 58 S HN 1.116 nan 8.310 nan 0.000 0.473 59 L N 1.771 122.980 121.223 -0.024 0.000 2.343 59 L HA 0.583 4.925 4.340 0.004 0.000 0.278 59 L C -0.846 176.031 176.870 0.013 0.000 0.996 59 L CA -0.640 54.151 54.840 -0.083 0.000 0.831 59 L CB 1.570 43.535 42.059 -0.156 0.000 1.232 59 L HN 0.293 nan 8.230 nan 0.000 0.413 60 E N 2.472 122.616 120.200 -0.093 0.000 2.165 60 E HA 0.459 4.811 4.350 0.004 0.000 0.266 60 E C -0.801 175.836 176.600 0.061 0.000 0.889 60 E CA -0.575 55.836 56.400 0.018 0.000 0.756 60 E CB 1.165 30.783 29.700 -0.136 0.000 1.131 60 E HN 0.704 nan 8.360 nan 0.000 0.411 61 T N 1.537 116.194 114.554 0.171 0.000 2.897 61 T HA 0.516 4.869 4.350 0.004 0.000 0.294 61 T C -0.315 174.483 174.700 0.163 0.000 1.004 61 T CA -0.727 61.450 62.100 0.128 0.000 1.106 61 T CB 0.784 69.743 68.868 0.152 0.000 0.949 61 T HN 0.154 nan 8.240 nan 0.000 0.520 62 L N 1.694 122.994 121.223 0.128 0.000 2.409 62 L HA 0.454 4.796 4.340 0.004 0.000 0.262 62 L C -0.030 176.886 176.870 0.076 0.000 0.992 62 L CA -0.644 54.266 54.840 0.117 0.000 0.817 62 L CB 2.154 44.289 42.059 0.127 0.000 1.350 62 L HN 0.776 nan 8.230 nan 0.000 0.411 63 Q N 2.721 122.561 119.800 0.067 0.000 2.286 63 Q HA 0.523 4.865 4.340 0.004 0.000 0.257 63 Q C -1.370 174.657 176.000 0.045 0.000 0.941 63 Q CA -0.080 55.753 55.803 0.050 0.000 0.912 63 Q CB 1.074 29.841 28.738 0.048 0.000 1.192 63 Q HN 0.610 nan 8.270 nan 0.000 0.410 64 L N 4.232 125.477 121.223 0.038 0.000 2.680 64 L HA 0.215 4.557 4.340 0.004 0.000 0.260 64 L C -1.492 175.398 176.870 0.034 0.000 0.975 64 L CA -0.466 54.397 54.840 0.039 0.000 0.920 64 L CB 1.525 43.610 42.059 0.043 0.000 1.234 64 L HN 0.525 nan 8.230 nan 0.000 0.429 65 D N 3.121 123.542 120.400 0.034 0.000 2.352 65 D HA 0.113 4.755 4.640 0.004 0.000 0.245 65 D C 1.295 177.617 176.300 0.036 0.000 1.224 65 D CA -0.139 53.881 54.000 0.033 0.000 0.879 65 D CB 1.690 42.508 40.800 0.031 0.000 1.057 65 D HN 0.414 nan 8.370 nan 0.000 0.491 66 V N 2.729 122.666 119.914 0.037 0.000 3.078 66 V HA -0.100 4.022 4.120 0.004 0.000 0.265 66 V C 1.735 177.850 176.094 0.036 0.000 1.122 66 V CA 0.985 63.309 62.300 0.040 0.000 1.141 66 V CB -0.624 31.222 31.823 0.039 0.000 0.735 66 V HN 0.366 nan 8.190 nan 0.000 0.498 67 R N 0.849 121.369 120.500 0.033 0.000 2.316 67 R HA 0.106 4.448 4.340 0.004 0.000 0.202 67 R C 0.400 176.715 176.300 0.024 0.000 1.029 67 R CA 0.864 56.981 56.100 0.028 0.000 1.018 67 R CB -0.094 30.222 30.300 0.028 0.000 0.888 67 R HN 0.556 nan 8.270 nan 0.000 0.471 68 D N -0.295 120.120 120.400 0.026 0.000 2.469 68 D HA 0.049 4.691 4.640 0.004 0.000 0.251 68 D C 0.598 176.910 176.300 0.020 0.000 1.173 68 D CA -0.278 53.734 54.000 0.021 0.000 0.882 68 D CB 1.350 42.162 40.800 0.021 0.000 1.129 68 D HN -0.023 nan 8.370 nan 0.000 0.549 69 S N 3.312 119.020 115.700 0.014 0.000 2.442 69 S HA -0.148 4.325 4.470 0.004 0.000 0.236 69 S C 1.529 176.130 174.600 0.001 0.000 1.007 69 S CA 0.665 58.870 58.200 0.009 0.000 0.965 69 S CB 0.044 63.246 63.200 0.002 0.000 0.773 69 S HN 0.441 nan 8.310 nan 0.000 0.504 70 K N 1.099 121.501 120.400 0.002 0.000 2.103 70 K HA 0.036 4.358 4.320 0.004 0.000 0.204 70 K C 2.551 179.154 176.600 0.004 0.000 1.052 70 K CA 1.130 57.416 56.287 -0.002 0.000 0.945 70 K CB -0.369 32.132 32.500 0.001 0.000 0.722 70 K HN 0.411 nan 8.250 nan 0.000 0.443 71 S N 0.730 116.438 115.700 0.014 0.000 2.368 71 S HA -0.106 4.366 4.470 0.004 0.000 0.225 71 S C 2.033 176.653 174.600 0.033 0.000 1.030 71 S CA 0.979 59.193 58.200 0.023 0.000 0.999 71 S CB -0.144 63.073 63.200 0.028 0.000 0.844 71 S HN 0.056 nan 8.310 nan 0.000 0.459 72 V N 2.165 122.103 119.914 0.039 0.000 2.287 72 V HA -0.165 3.957 4.120 0.004 0.000 0.248 72 V C 2.869 178.975 176.094 0.020 0.000 1.053 72 V CA 1.885 64.226 62.300 0.068 0.000 1.027 72 V CB -1.377 30.493 31.823 0.078 0.000 0.646 72 V HN 0.613 nan 8.190 nan 0.000 0.447 73 A N -0.165 122.640 122.820 -0.025 0.000 1.933 73 A HA -0.073 4.249 4.320 0.004 0.000 0.218 73 A C 2.392 179.945 177.584 -0.052 0.000 1.175 73 A CA 1.985 53.979 52.037 -0.071 0.000 0.628 73 A CB -0.692 18.271 19.000 -0.063 0.000 0.814 73 A HN 0.578 nan 8.150 nan 0.000 0.444 74 A N -0.246 122.564 122.820 -0.018 0.000 1.930 74 A HA 0.226 4.549 4.320 0.004 0.000 0.217 74 A C 2.450 180.033 177.584 -0.001 0.000 1.175 74 A CA 1.832 53.864 52.037 -0.008 0.000 0.627 74 A CB -0.836 18.168 19.000 0.006 0.000 0.815 74 A HN 0.974 nan 8.150 nan 0.000 0.443 75 A N -0.355 122.476 122.820 0.020 0.000 1.930 75 A HA -0.104 4.218 4.320 0.004 0.000 0.217 75 A C 2.228 179.821 177.584 0.016 0.000 1.175 75 A CA 1.531 53.588 52.037 0.032 0.000 0.627 75 A CB -0.464 18.580 19.000 0.073 0.000 0.815 75 A HN 0.535 nan 8.150 nan 0.000 0.443 76 R N 0.300 120.814 120.500 0.022 0.000 2.073 76 R HA -0.205 4.138 4.340 0.004 0.000 0.234 76 R C 2.322 178.568 176.300 -0.089 0.000 1.134 76 R CA 1.859 57.923 56.100 -0.060 0.000 0.952 76 R CB -0.370 29.705 30.300 -0.374 0.000 0.850 76 R HN 0.767 nan 8.270 nan 0.000 0.433 77 E N 0.423 120.576 120.200 -0.078 0.000 2.097 77 E HA -0.253 4.099 4.350 0.004 0.000 0.196 77 E C 1.431 178.005 176.600 -0.044 0.000 1.000 77 E CA 1.142 57.508 56.400 -0.058 0.000 0.804 77 E CB -0.254 29.422 29.700 -0.040 0.000 0.740 77 E HN 0.225 nan 8.360 nan 0.000 0.454 78 R N 0.781 121.255 120.500 -0.044 0.000 2.339 78 R HA 0.062 4.404 4.340 0.004 0.000 0.199 78 R C 0.252 176.498 176.300 -0.089 0.000 1.018 78 R CA 0.185 56.268 56.100 -0.028 0.000 1.036 78 R CB -0.063 30.239 30.300 0.005 0.000 0.899 78 R HN 0.095 nan 8.270 nan 0.000 0.473 79 V N 2.680 122.489 119.914 -0.176 0.000 2.223 79 V HA -0.032 4.090 4.120 0.004 0.000 0.249 79 V C 1.742 177.828 176.094 -0.012 0.000 1.233 79 V CA 0.145 62.280 62.300 -0.276 0.000 1.131 79 V CB 0.146 31.792 31.823 -0.296 0.000 1.298 79 V HN 0.370 nan 8.190 nan 0.000 0.498 80 T N 1.675 116.292 114.554 0.104 0.000 2.620 80 T HA -0.308 4.044 4.350 0.004 0.000 0.267 80 T C 1.411 176.168 174.700 0.095 0.000 1.044 80 T CA 1.840 64.004 62.100 0.107 0.000 1.161 80 T CB -0.307 68.639 68.868 0.129 0.000 0.862 80 T HN 0.558 nan 8.240 nan 0.000 0.438 81 E N 1.602 121.884 120.200 0.137 0.000 2.455 81 E HA 0.204 4.556 4.350 0.004 0.000 0.202 81 E C 1.680 178.326 176.600 0.077 0.000 1.045 81 E CA 0.675 57.140 56.400 0.109 0.000 0.872 81 E CB -1.104 28.679 29.700 0.140 0.000 0.792 81 E HN 0.778 nan 8.360 nan 0.000 0.542 82 G N 1.056 109.891 108.800 0.059 0.000 2.187 82 G HA2 -0.397 3.565 3.960 0.004 0.000 0.261 82 G HA3 -0.397 3.565 3.960 0.004 0.000 0.261 82 G C 0.058 174.984 174.900 0.044 0.000 1.000 82 G CA 0.848 45.970 45.100 0.036 0.000 0.718 82 G HN 0.443 nan 8.290 nan 0.000 0.519 83 R N -2.705 117.836 120.500 0.069 0.000 2.692 83 R HA 0.726 5.068 4.340 0.004 0.000 0.269 83 R C -1.572 174.799 176.300 0.118 0.000 1.030 83 R CA -1.116 55.036 56.100 0.087 0.000 0.882 83 R CB 1.449 31.795 30.300 0.076 0.000 1.250 83 R HN 0.355 nan 8.270 nan 0.000 0.465 84 V N 1.790 121.787 119.914 0.139 0.000 2.483 84 V HA 0.221 4.343 4.120 0.004 0.000 0.297 84 V C -0.400 175.757 176.094 0.105 0.000 1.027 84 V CA -0.552 61.825 62.300 0.128 0.000 0.855 84 V CB 1.726 33.620 31.823 0.118 0.000 0.995 84 V HN 0.896 nan 8.190 nan 0.000 0.424 85 D N 2.648 123.109 120.400 0.102 0.000 2.240 85 D HA 0.067 4.710 4.640 0.004 0.000 0.206 85 D C 0.295 176.649 176.300 0.089 0.000 0.963 85 D CA 1.137 55.196 54.000 0.098 0.000 0.863 85 D CB 1.113 41.979 40.800 0.109 0.000 0.973 85 D HN 0.347 nan 8.370 nan 0.000 0.501 86 V N 2.166 122.123 119.914 0.072 0.000 2.482 86 V HA 0.245 4.367 4.120 0.004 0.000 0.295 86 V C -0.714 175.364 176.094 -0.026 0.000 1.026 86 V CA -0.901 61.423 62.300 0.040 0.000 0.856 86 V CB 2.374 34.226 31.823 0.049 0.000 1.001 86 V HN -0.072 nan 8.190 nan 0.000 0.424 87 L N 6.677 127.864 121.223 -0.060 0.000 2.272 87 L HA 0.691 5.033 4.340 0.004 0.000 0.289 87 L C -0.415 176.402 176.870 -0.089 0.000 1.032 87 L CA 0.062 54.807 54.840 -0.158 0.000 0.810 87 L CB 1.666 43.597 42.059 -0.213 0.000 1.205 87 L HN 0.458 nan 8.230 nan 0.000 0.422 88 V N 4.949 124.805 119.914 -0.097 0.000 2.313 88 V HA 0.234 4.356 4.120 0.004 0.000 0.278 88 V C -0.304 175.766 176.094 -0.041 0.000 1.017 88 V CA -0.593 61.691 62.300 -0.026 0.000 0.823 88 V CB 0.950 32.747 31.823 -0.042 0.000 1.010 88 V HN 0.854 nan 8.190 nan 0.000 0.443 89 C N 4.582 123.880 119.300 -0.002 0.000 2.252 89 C HA 0.253 4.715 4.460 0.004 0.000 0.342 89 C C 1.548 176.562 174.990 0.041 0.000 1.110 89 C CA -0.248 58.771 59.018 0.001 0.000 1.581 89 C CB -1.381 26.361 27.740 0.003 0.000 2.087 89 C HN 1.002 nan 8.230 nan 0.000 0.500 90 N N 1.356 120.067 118.700 0.019 0.000 2.239 90 N HA 0.156 4.898 4.740 0.004 0.000 0.208 90 N C 0.661 176.189 175.510 0.030 0.000 1.200 90 N CA 0.066 53.137 53.050 0.034 0.000 0.895 90 N CB 0.194 38.660 38.487 -0.035 0.000 1.085 90 N HN 0.671 nan 8.380 nan 0.000 0.500 91 A N 0.108 122.940 122.820 0.020 0.000 2.540 91 A HA 0.553 4.875 4.320 0.004 0.000 0.239 91 A C 0.559 178.192 177.584 0.082 0.000 1.061 91 A CA 0.664 52.723 52.037 0.036 0.000 0.758 91 A CB -0.340 18.678 19.000 0.029 0.000 0.991 91 A HN 0.381 nan 8.150 nan 0.000 0.502 92 G N 0.572 109.451 108.800 0.132 0.000 2.703 92 G HA2 0.533 4.496 3.960 0.004 0.000 0.294 92 G HA3 0.533 4.496 3.960 0.004 0.000 0.294 92 G C -1.731 173.352 174.900 0.305 0.000 1.451 92 G CA -0.567 44.657 45.100 0.207 0.000 0.869 92 G HN 0.553 nan 8.290 nan 0.000 0.516 93 L N 0.612 121.997 121.223 0.269 0.000 2.334 93 L HA 0.856 5.198 4.340 0.004 0.000 0.273 93 L C 0.974 177.957 176.870 0.189 0.000 1.013 93 L CA -0.557 54.432 54.840 0.248 0.000 0.816 93 L CB 1.610 43.755 42.059 0.143 0.000 1.278 93 L HN 0.798 nan 8.230 nan 0.000 0.431 94 G N 1.539 110.292 108.800 -0.079 0.000 2.491 94 G HA2 0.658 4.620 3.960 0.004 0.000 0.327 94 G HA3 0.658 4.620 3.960 0.004 0.000 0.327 94 G C -1.889 172.946 174.900 -0.109 0.000 1.189 94 G CA -0.298 44.635 45.100 -0.279 0.000 0.956 94 G HN 0.466 nan 8.290 nan 0.000 0.491 95 L N -0.150 121.026 121.223 -0.078 0.000 2.641 95 L HA 0.656 4.998 4.340 0.004 0.000 0.261 95 L C -1.804 175.050 176.870 -0.026 0.000 0.926 95 L CA -0.643 54.182 54.840 -0.025 0.000 0.917 95 L CB 2.003 44.081 42.059 0.032 0.000 1.361 95 L HN 0.544 nan 8.230 nan 0.000 0.417 96 L N 4.447 125.659 121.223 -0.018 0.000 2.438 96 L HA 1.049 5.391 4.340 0.004 0.000 0.270 96 L C -0.353 176.511 176.870 -0.011 0.000 0.972 96 L CA 0.707 55.564 54.840 0.029 0.000 0.831 96 L CB 1.866 43.974 42.059 0.082 0.000 1.273 96 L HN 0.836 nan 8.230 nan 0.000 0.405 97 G N 3.509 112.212 108.800 -0.161 0.000 2.350 97 G HA2 0.257 4.220 3.960 0.004 0.000 0.304 97 G HA3 0.257 4.220 3.960 0.004 0.000 0.304 97 G C -3.390 171.338 174.900 -0.286 0.000 1.421 97 G CA -0.864 43.899 45.100 -0.561 0.000 0.934 97 G HN 0.407 nan 8.290 nan 0.000 0.632 98 P HA 0.184 nan 4.420 nan 0.000 0.264 98 P C 1.261 178.539 177.300 -0.037 0.000 1.193 98 P CA -0.400 62.710 63.100 0.016 0.000 0.763 98 P CB 0.936 32.648 31.700 0.021 0.000 0.810 99 L N 4.860 126.059 121.223 -0.040 0.000 2.013 99 L HA -0.239 4.103 4.340 0.004 0.000 0.212 99 L C 2.083 178.938 176.870 -0.024 0.000 1.073 99 L CA 1.970 56.784 54.840 -0.043 0.000 0.753 99 L CB -0.996 41.028 42.059 -0.057 0.000 0.890 99 L HN 0.460 nan 8.230 nan 0.000 0.432 100 E N -0.381 119.812 120.200 -0.011 0.000 2.338 100 E HA -0.162 4.190 4.350 0.004 0.000 0.197 100 E C 1.659 178.262 176.600 0.005 0.000 1.007 100 E CA 1.095 57.495 56.400 0.000 0.000 0.849 100 E CB -0.454 29.253 29.700 0.012 0.000 0.774 100 E HN 0.576 nan 8.360 nan 0.000 0.506 101 A N 1.126 123.946 122.820 -0.001 0.000 2.251 101 A HA 0.248 4.571 4.320 0.004 0.000 0.209 101 A C 1.098 178.679 177.584 -0.005 0.000 1.187 101 A CA -0.222 51.816 52.037 0.002 0.000 0.823 101 A CB -0.152 18.845 19.000 -0.004 0.000 0.846 101 A HN 0.146 nan 8.150 nan 0.000 0.486 102 L N 0.310 121.526 121.223 -0.012 0.000 2.307 102 L HA 0.512 4.855 4.340 0.004 0.000 0.282 102 L C 0.989 177.859 176.870 0.001 0.000 1.051 102 L CA -0.762 54.074 54.840 -0.008 0.000 0.804 102 L CB 1.296 43.347 42.059 -0.014 0.000 1.197 102 L HN 0.259 nan 8.230 nan 0.000 0.431 103 G N 0.745 109.549 108.800 0.007 0.000 2.544 103 G HA2 0.036 3.998 3.960 0.004 0.000 0.242 103 G HA3 0.036 3.998 3.960 0.004 0.000 0.242 103 G C 0.579 175.483 174.900 0.007 0.000 1.247 103 G CA -0.275 44.830 45.100 0.009 0.000 0.840 103 G HN 0.893 nan 8.290 nan 0.000 0.578 104 E N 0.313 120.517 120.200 0.006 0.000 2.106 104 E HA -0.136 4.216 4.350 0.004 0.000 0.192 104 E C 1.314 177.919 176.600 0.008 0.000 0.984 104 E CA 1.199 57.601 56.400 0.005 0.000 0.806 104 E CB 0.109 29.811 29.700 0.004 0.000 0.750 104 E HN 0.525 nan 8.360 nan 0.000 0.458 105 D N 0.523 120.929 120.400 0.010 0.000 2.117 105 D HA -0.144 4.498 4.640 0.004 0.000 0.197 105 D C 1.805 178.114 176.300 0.016 0.000 0.987 105 D CA 1.414 55.422 54.000 0.013 0.000 0.829 105 D CB -0.367 40.441 40.800 0.015 0.000 0.961 105 D HN 0.296 nan 8.370 nan 0.000 0.460 106 A N 0.496 123.326 122.820 0.017 0.000 1.933 106 A HA -0.121 4.201 4.320 0.004 0.000 0.218 106 A C 2.478 180.074 177.584 0.020 0.000 1.175 106 A CA 1.119 53.168 52.037 0.020 0.000 0.628 106 A CB -0.708 18.303 19.000 0.018 0.000 0.814 106 A HN 0.142 nan 8.150 nan 0.000 0.444 107 V N -0.123 119.799 119.914 0.013 0.000 2.261 107 V HA -0.256 3.866 4.120 0.004 0.000 0.246 107 V C 3.087 179.187 176.094 0.011 0.000 1.047 107 V CA 2.025 64.331 62.300 0.010 0.000 1.015 107 V CB -1.295 30.530 31.823 0.002 0.000 0.642 107 V HN 0.612 nan 8.190 nan 0.000 0.446 108 A N -0.397 122.430 122.820 0.011 0.000 1.908 108 A HA -0.233 4.089 4.320 0.004 0.000 0.218 108 A C 2.483 180.078 177.584 0.017 0.000 1.181 108 A CA 2.369 54.412 52.037 0.011 0.000 0.627 108 A CB -0.808 18.197 19.000 0.010 0.000 0.818 108 A HN 0.513 nan 8.150 nan 0.000 0.445 109 S N -0.491 115.222 115.700 0.022 0.000 2.359 109 S HA -0.160 4.312 4.470 0.004 0.000 0.224 109 S C 1.896 176.518 174.600 0.036 0.000 1.035 109 S CA 1.516 59.734 58.200 0.029 0.000 1.018 109 S CB -0.576 62.645 63.200 0.033 0.000 0.876 109 S HN 0.348 nan 8.310 nan 0.000 0.448 110 V N 1.879 121.815 119.914 0.038 0.000 2.332 110 V HA -0.162 3.960 4.120 0.004 0.000 0.248 110 V C 2.138 178.250 176.094 0.031 0.000 1.055 110 V CA 1.562 63.889 62.300 0.046 0.000 1.038 110 V CB -0.640 31.213 31.823 0.049 0.000 0.651 110 V HN 0.405 nan 8.190 nan 0.000 0.450 111 L N -0.318 120.917 121.223 0.019 0.000 2.109 111 L HA -0.141 4.201 4.340 0.004 0.000 0.207 111 L C 2.353 179.232 176.870 0.015 0.000 1.086 111 L CA 1.712 56.557 54.840 0.010 0.000 0.760 111 L CB -0.574 41.487 42.059 0.003 0.000 0.910 111 L HN 0.361 nan 8.230 nan 0.000 0.437 112 D N -0.284 120.127 120.400 0.019 0.000 2.117 112 D HA -0.153 4.489 4.640 0.004 0.000 0.197 112 D C 2.093 178.409 176.300 0.027 0.000 0.987 112 D CA 1.146 55.159 54.000 0.021 0.000 0.829 112 D CB 0.194 41.008 40.800 0.022 0.000 0.961 112 D HN 0.013 nan 8.370 nan 0.000 0.460 113 V N 0.570 120.505 119.914 0.036 0.000 2.302 113 V HA -0.131 3.991 4.120 0.004 0.000 0.243 113 V C 2.033 178.153 176.094 0.043 0.000 1.036 113 V CA 1.611 63.938 62.300 0.045 0.000 1.020 113 V CB -0.573 31.288 31.823 0.062 0.000 0.657 113 V HN 0.198 nan 8.190 nan 0.000 0.453 114 N N -0.080 118.644 118.700 0.040 0.000 2.216 114 N HA -0.065 4.677 4.740 0.004 0.000 0.183 114 N C 1.472 176.991 175.510 0.014 0.000 1.017 114 N CA 1.311 54.379 53.050 0.031 0.000 0.861 114 N CB -0.058 38.436 38.487 0.012 0.000 0.986 114 N HN 0.396 nan 8.380 nan 0.000 0.428 115 V N -0.517 119.403 119.914 0.011 0.000 2.784 115 V HA 0.059 4.182 4.120 0.004 0.000 0.231 115 V C 2.247 178.347 176.094 0.011 0.000 1.128 115 V CA 0.372 62.676 62.300 0.006 0.000 1.178 115 V CB -0.584 31.240 31.823 0.002 0.000 0.943 115 V HN -0.088 nan 8.190 nan 0.000 0.500 116 V N 1.724 121.646 119.914 0.013 0.000 2.343 116 V HA -0.167 3.955 4.120 0.004 0.000 0.247 116 V C 2.704 178.810 176.094 0.021 0.000 1.051 116 V CA 2.350 64.659 62.300 0.015 0.000 1.036 116 V CB -1.666 30.165 31.823 0.013 0.000 0.654 116 V HN 0.612 nan 8.190 nan 0.000 0.451 117 G N -0.042 108.773 108.800 0.025 0.000 2.476 117 G HA2 -0.281 3.682 3.960 0.004 0.000 0.218 117 G HA3 -0.281 3.682 3.960 0.004 0.000 0.218 117 G C 1.688 176.608 174.900 0.033 0.000 1.164 117 G CA 1.727 46.846 45.100 0.032 0.000 0.768 117 G HN 0.475 nan 8.290 nan 0.000 0.560 118 T N 0.698 115.268 114.554 0.027 0.000 2.746 118 T HA -0.088 4.264 4.350 0.004 0.000 0.267 118 T C 2.543 177.259 174.700 0.027 0.000 1.039 118 T CA 1.084 63.198 62.100 0.024 0.000 1.142 118 T CB -0.267 68.610 68.868 0.016 0.000 0.866 118 T HN 0.060 nan 8.240 nan 0.000 0.444 119 V N 1.718 121.645 119.914 0.021 0.000 2.252 119 V HA -0.267 3.855 4.120 0.004 0.000 0.249 119 V C 2.655 178.767 176.094 0.030 0.000 1.056 119 V CA 1.812 64.123 62.300 0.019 0.000 1.022 119 V CB -0.571 31.259 31.823 0.011 0.000 0.641 119 V HN 0.421 nan 8.190 nan 0.000 0.445 120 R N -0.953 119.568 120.500 0.035 0.000 2.096 120 R HA -0.204 4.138 4.340 0.004 0.000 0.240 120 R C 2.349 178.699 176.300 0.083 0.000 1.139 120 R CA 1.787 57.913 56.100 0.044 0.000 0.952 120 R CB -0.458 29.867 30.300 0.041 0.000 0.854 120 R HN 0.370 nan 8.270 nan 0.000 0.436 121 M N 0.594 120.260 119.600 0.109 0.000 2.082 121 M HA -0.186 4.296 4.480 0.004 0.000 0.258 121 M C 2.396 178.838 176.300 0.236 0.000 1.069 121 M CA 1.705 57.125 55.300 0.199 0.000 1.102 121 M CB -1.010 31.645 32.600 0.091 0.000 1.336 121 M HN 0.178 nan 8.290 nan 0.000 0.404 122 L N -0.588 120.704 121.223 0.116 0.000 2.093 122 L HA -0.232 4.111 4.340 0.004 0.000 0.208 122 L C 2.604 179.513 176.870 0.064 0.000 1.085 122 L CA 1.148 56.038 54.840 0.084 0.000 0.755 122 L CB -0.624 41.453 42.059 0.031 0.000 0.904 122 L HN 0.412 nan 8.230 nan 0.000 0.435 123 Q N -0.387 119.438 119.800 0.042 0.000 2.119 123 Q HA -0.156 4.186 4.340 0.004 0.000 0.201 123 Q C 2.399 178.384 176.000 -0.024 0.000 0.972 123 Q CA 1.539 57.343 55.803 0.002 0.000 0.847 123 Q CB -0.181 28.553 28.738 -0.005 0.000 0.903 123 Q HN 0.565 nan 8.270 nan 0.000 0.433 124 A N -0.518 122.290 122.820 -0.020 0.000 1.970 124 A HA -0.048 4.274 4.320 0.004 0.000 0.216 124 A C 1.420 178.794 177.584 -0.350 0.000 1.170 124 A CA 0.901 52.827 52.037 -0.186 0.000 0.645 124 A CB -0.145 18.723 19.000 -0.220 0.000 0.816 124 A HN 0.299 nan 8.150 nan 0.000 0.447 125 F N -1.302 118.629 119.950 -0.030 0.000 2.653 125 F HA 0.286 4.813 4.527 0.001 0.000 0.288 125 F C 1.838 177.618 175.800 -0.033 0.000 1.121 125 F CA -0.014 57.968 58.000 -0.029 0.000 1.384 125 F CB -0.001 38.985 39.000 -0.024 0.000 1.115 125 F HN 0.025 nan 8.300 nan 0.000 0.599 126 L N 0.570 121.860 121.223 0.111 0.000 2.046 126 L HA -0.129 4.213 4.340 0.004 0.000 0.208 126 L C -0.517 176.342 176.870 -0.019 0.000 1.077 126 L CA 1.476 56.330 54.840 0.024 0.000 0.747 126 L CB -1.623 40.418 42.059 -0.030 0.000 0.896 126 L HN 0.052 nan 8.230 nan 0.000 0.432 127 P HA -0.217 nan 4.420 nan 0.000 0.215 127 P C 1.015 178.306 177.300 -0.016 0.000 1.157 127 P CA 1.628 64.704 63.100 -0.041 0.000 0.874 127 P CB 0.028 31.699 31.700 -0.048 0.000 0.790 128 D N -1.674 118.719 120.400 -0.010 0.000 2.218 128 D HA -0.125 4.517 4.640 0.004 0.000 0.204 128 D C 1.807 178.127 176.300 0.033 0.000 0.976 128 D CA 1.093 55.098 54.000 0.009 0.000 0.853 128 D CB -0.434 40.368 40.800 0.004 0.000 0.939 128 D HN 0.069 nan 8.370 nan 0.000 0.481 129 M N -0.371 119.252 119.600 0.039 0.000 2.200 129 M HA -0.054 4.428 4.480 0.004 0.000 0.265 129 M C 2.133 178.459 176.300 0.042 0.000 1.066 129 M CA 0.977 56.303 55.300 0.042 0.000 1.127 129 M CB -0.026 32.596 32.600 0.037 0.000 1.379 129 M HN -0.086 nan 8.290 nan 0.000 0.420 130 K N 0.562 120.974 120.400 0.020 0.000 2.057 130 K HA -0.186 4.136 4.320 0.004 0.000 0.207 130 K C 2.039 178.729 176.600 0.149 0.000 1.049 130 K CA 1.676 58.009 56.287 0.076 0.000 0.931 130 K CB -0.220 32.239 32.500 -0.069 0.000 0.714 130 K HN 0.407 nan 8.250 nan 0.000 0.440 131 R N 1.043 121.594 120.500 0.084 0.000 2.066 131 R HA -0.064 4.278 4.340 0.004 0.000 0.232 131 R C 1.964 178.302 176.300 0.063 0.000 1.131 131 R CA 1.266 57.410 56.100 0.072 0.000 0.955 131 R CB -0.415 29.911 30.300 0.044 0.000 0.851 131 R HN 0.001 nan 8.270 nan 0.000 0.432 132 R N 0.392 120.925 120.500 0.055 0.000 2.241 132 R HA 0.015 4.357 4.340 0.004 0.000 0.224 132 R C 0.966 177.298 176.300 0.055 0.000 1.101 132 R CA 0.816 56.946 56.100 0.050 0.000 0.995 132 R CB -0.330 30.000 30.300 0.049 0.000 0.870 132 R HN 0.690 nan 8.270 nan 0.000 0.463 133 G N 1.522 110.366 108.800 0.074 0.000 2.258 133 G HA2 -0.326 3.636 3.960 0.004 0.000 0.274 133 G HA3 -0.326 3.636 3.960 0.004 0.000 0.274 133 G C -0.045 174.887 174.900 0.052 0.000 1.021 133 G CA 0.778 45.924 45.100 0.076 0.000 0.798 133 G HN 0.537 nan 8.290 nan 0.000 0.507 134 S N -1.798 113.931 115.700 0.049 0.000 2.565 134 S HA 0.996 5.468 4.470 0.004 0.000 0.269 134 S C -0.269 174.361 174.600 0.048 0.000 1.153 134 S CA 0.362 58.588 58.200 0.043 0.000 0.835 134 S CB 2.174 65.412 63.200 0.063 0.000 1.122 134 S HN 2.420 nan 8.310 nan 0.000 0.462 135 G N 1.398 110.235 108.800 0.063 0.000 2.312 135 G HA2 0.397 4.359 3.960 0.004 0.000 0.347 135 G HA3 0.397 4.359 3.960 0.004 0.000 0.347 135 G C -2.137 172.818 174.900 0.093 0.000 1.564 135 G CA -1.105 44.039 45.100 0.073 0.000 0.981 135 G HN 0.692 nan 8.290 nan 0.000 0.678 136 R N 0.051 120.611 120.500 0.100 0.000 2.599 136 R HA 0.715 5.057 4.340 0.004 0.000 0.295 136 R C -0.850 175.487 176.300 0.062 0.000 0.963 136 R CA -0.789 55.379 56.100 0.113 0.000 0.883 136 R CB 2.157 32.524 30.300 0.113 0.000 1.171 136 R HN 0.502 nan 8.270 nan 0.000 0.450 137 V N 4.755 124.702 119.914 0.055 0.000 2.448 137 V HA 0.480 4.602 4.120 0.004 0.000 0.295 137 V C -0.133 175.977 176.094 0.027 0.000 1.025 137 V CA -0.757 61.558 62.300 0.024 0.000 0.859 137 V CB 1.943 33.774 31.823 0.014 0.000 0.988 137 V HN 0.504 nan 8.190 nan 0.000 0.431 138 L N 5.430 126.671 121.223 0.030 0.000 2.333 138 L HA 0.705 5.047 4.340 0.004 0.000 0.280 138 L C -0.797 176.112 176.870 0.064 0.000 1.004 138 L CA -0.762 54.098 54.840 0.033 0.000 0.820 138 L CB 2.101 44.220 42.059 0.100 0.000 1.247 138 L HN 0.351 nan 8.230 nan 0.000 0.416 139 V N 1.240 121.158 119.914 0.008 0.000 2.448 139 V HA 0.295 4.418 4.120 0.004 0.000 0.295 139 V C 0.216 176.323 176.094 0.023 0.000 1.025 139 V CA -0.632 61.686 62.300 0.031 0.000 0.859 139 V CB 1.924 33.743 31.823 -0.007 0.000 0.988 139 V HN 0.725 nan 8.190 nan 0.000 0.431 140 T N 4.528 119.164 114.554 0.136 0.000 2.784 140 T HA 0.408 4.760 4.350 0.004 0.000 0.291 140 T C 0.635 175.363 174.700 0.046 0.000 0.942 140 T CA 0.393 62.588 62.100 0.158 0.000 1.161 140 T CB 0.626 69.649 68.868 0.259 0.000 0.885 140 T HN 0.958 nan 8.240 nan 0.000 0.534 141 G N 1.475 110.258 108.800 -0.028 0.000 2.705 141 G HA2 0.672 4.634 3.960 0.004 0.000 0.299 141 G HA3 0.672 4.634 3.960 0.004 0.000 0.299 141 G C -0.855 174.036 174.900 -0.015 0.000 1.315 141 G CA -0.658 44.407 45.100 -0.058 0.000 1.045 141 G HN 0.723 nan 8.290 nan 0.000 0.517 142 S N -2.050 113.631 115.700 -0.033 0.000 2.564 142 S HA 0.323 4.796 4.470 0.004 0.000 0.274 142 S C 0.954 175.541 174.600 -0.021 0.000 1.124 142 S CA -0.460 57.759 58.200 0.031 0.000 0.869 142 S CB 1.731 65.024 63.200 0.155 0.000 1.105 142 S HN 0.502 nan 8.310 nan 0.000 0.472 143 V N 3.753 123.658 119.914 -0.015 0.000 2.568 143 V HA -0.039 4.083 4.120 0.004 0.000 0.253 143 V C 2.452 178.534 176.094 -0.020 0.000 1.072 143 V CA 2.453 64.726 62.300 -0.045 0.000 1.084 143 V CB -1.040 30.664 31.823 -0.198 0.000 0.676 143 V HN 0.983 nan 8.190 nan 0.000 0.469 144 G N -0.343 108.503 108.800 0.077 0.000 2.776 144 G HA2 0.020 3.982 3.960 0.004 0.000 0.209 144 G HA3 0.020 3.982 3.960 0.004 0.000 0.209 144 G C 1.336 176.328 174.900 0.153 0.000 1.145 144 G CA 0.624 45.843 45.100 0.198 0.000 0.791 144 G HN 0.601 nan 8.290 nan 0.000 0.530 145 G N 0.086 108.855 108.800 -0.052 0.000 2.880 145 G HA2 0.172 4.135 3.960 0.004 0.000 0.209 145 G HA3 0.172 4.135 3.960 0.004 0.000 0.209 145 G C 1.369 175.764 174.900 -0.843 0.000 1.157 145 G CA 0.018 44.950 45.100 -0.281 0.000 0.779 145 G HN 0.425 nan 8.290 nan 0.000 0.539 146 L N -0.440 120.459 121.223 -0.540 0.000 2.672 146 L HA 0.481 4.824 4.340 0.004 0.000 0.236 146 L C 0.724 177.387 176.870 -0.345 0.000 1.092 146 L CA 0.096 54.635 54.840 -0.502 0.000 0.887 146 L CB 0.053 42.022 42.059 -0.150 0.000 1.168 146 L HN 0.275 nan 8.230 nan 0.000 0.502 147 M N -1.451 118.105 119.600 -0.073 0.000 2.465 147 M HA 0.639 5.121 4.480 0.004 0.000 0.284 147 M C -0.705 175.808 176.300 0.356 0.000 1.212 147 M CA -0.578 54.771 55.300 0.083 0.000 0.910 147 M CB 1.752 34.304 32.600 -0.079 0.000 1.725 147 M HN -0.121 nan 8.290 nan 0.000 0.477 148 G N 2.738 111.727 108.800 0.315 0.000 2.395 148 G HA2 0.652 4.614 3.960 0.004 0.000 0.283 148 G HA3 0.652 4.614 3.960 0.004 0.000 0.283 148 G C -1.247 173.823 174.900 0.284 0.000 1.178 148 G CA -0.708 44.538 45.100 0.245 0.000 0.837 148 G HN 0.699 nan 8.290 nan 0.000 0.518 149 L N 3.676 125.005 121.223 0.177 0.000 2.362 149 L HA 0.411 4.753 4.340 0.004 0.000 0.275 149 L C -1.986 174.864 176.870 -0.033 0.000 0.998 149 L CA -2.136 52.782 54.840 0.131 0.000 0.820 149 L CB 3.015 45.182 42.059 0.180 0.000 1.270 149 L HN 0.369 nan 8.230 nan 0.000 0.415 150 P HA 0.100 nan 4.420 nan 0.000 0.269 150 P C -0.022 176.997 177.300 -0.468 0.000 1.209 150 P CA 0.108 63.018 63.100 -0.318 0.000 0.776 150 P CB 0.393 31.985 31.700 -0.180 0.000 0.876 151 F N -1.169 118.633 119.950 -0.246 0.000 2.825 151 F HA -0.228 4.301 4.527 0.004 0.000 0.358 151 F C 0.938 176.601 175.800 -0.228 0.000 0.639 151 F CA 1.000 58.825 58.000 -0.292 0.000 1.153 151 F CB -2.372 36.441 39.000 -0.311 0.000 1.610 151 F HN 0.415 nan 8.300 nan 0.000 0.305 152 N N 0.586 119.240 118.700 -0.077 0.000 2.338 152 N HA 0.063 4.805 4.740 0.004 0.000 0.251 152 N C 0.697 176.243 175.510 0.060 0.000 1.199 152 N CA 0.259 53.333 53.050 0.040 0.000 0.879 152 N CB 0.187 38.743 38.487 0.114 0.000 1.159 152 N HN 0.425 nan 8.380 nan 0.000 0.514 153 D N 0.683 121.068 120.400 -0.024 0.000 2.104 153 D HA -0.118 4.524 4.640 0.004 0.000 0.194 153 D C 1.857 178.138 176.300 -0.032 0.000 0.994 153 D CA 1.276 55.243 54.000 -0.055 0.000 0.830 153 D CB 0.371 41.118 40.800 -0.089 0.000 0.959 153 D HN 0.080 nan 8.370 nan 0.000 0.452 154 V N 0.549 120.466 119.914 0.004 0.000 2.407 154 V HA -0.212 3.910 4.120 0.004 0.000 0.245 154 V C 2.204 178.324 176.094 0.043 0.000 1.041 154 V CA 1.001 63.307 62.300 0.010 0.000 1.040 154 V CB -0.722 31.109 31.823 0.013 0.000 0.671 154 V HN 0.129 nan 8.190 nan 0.000 0.455 155 Y N 0.680 120.969 120.300 -0.018 0.000 2.097 155 Y HA -0.307 4.266 4.550 0.039 0.000 0.282 155 Y C 2.603 178.530 175.900 0.044 0.000 1.152 155 Y CA 1.995 60.097 58.100 0.003 0.000 1.136 155 Y CB -0.753 37.700 38.460 -0.012 0.000 0.975 155 Y HN 0.220 nan 8.280 nan 0.000 0.498 156 C N 0.575 119.926 119.300 0.084 0.000 2.413 156 C HA -0.160 4.303 4.460 0.004 0.000 0.276 156 C C 3.080 178.087 174.990 0.028 0.000 1.248 156 C CA 1.187 60.254 59.018 0.081 0.000 1.742 156 C CB -1.841 25.966 27.740 0.112 0.000 2.017 156 C HN 0.767 nan 8.230 nan 0.000 0.481 157 A N 1.299 124.074 122.820 -0.075 0.000 1.892 157 A HA -0.235 4.087 4.320 0.004 0.000 0.218 157 A C 2.327 179.898 177.584 -0.022 0.000 1.188 157 A CA 2.813 54.798 52.037 -0.087 0.000 0.631 157 A CB -1.023 17.925 19.000 -0.087 0.000 0.822 157 A HN 0.733 nan 8.150 nan 0.000 0.447 158 S N -0.476 115.185 115.700 -0.066 0.000 2.383 158 S HA -0.149 4.323 4.470 0.004 0.000 0.227 158 S C 1.855 176.402 174.600 -0.089 0.000 1.026 158 S CA 1.364 59.519 58.200 -0.076 0.000 0.981 158 S CB -0.243 62.899 63.200 -0.096 0.000 0.818 158 S HN 0.489 nan 8.310 nan 0.000 0.472 159 K N 0.643 120.943 120.400 -0.168 0.000 2.103 159 K HA 0.123 4.445 4.320 0.004 0.000 0.204 159 K C 1.721 178.316 176.600 -0.008 0.000 1.052 159 K CA 0.735 56.941 56.287 -0.135 0.000 0.945 159 K CB -0.860 31.484 32.500 -0.260 0.000 0.722 159 K HN 0.440 nan 8.250 nan 0.000 0.443 160 F N 1.904 121.783 119.950 -0.119 0.000 2.126 160 F HA -0.214 4.290 4.527 -0.040 0.000 0.299 160 F C 2.530 178.290 175.800 -0.068 0.000 1.096 160 F CA 1.372 59.325 58.000 -0.079 0.000 1.255 160 F CB -0.865 38.096 39.000 -0.065 0.000 0.997 160 F HN 0.043 nan 8.300 nan 0.000 0.479 161 A N -0.039 122.858 122.820 0.128 0.000 1.908 161 A HA -0.183 4.139 4.320 0.004 0.000 0.218 161 A C 2.305 179.896 177.584 0.012 0.000 1.181 161 A CA 1.610 53.677 52.037 0.051 0.000 0.627 161 A CB -1.103 17.911 19.000 0.023 0.000 0.818 161 A HN 0.412 nan 8.150 nan 0.000 0.445 162 L N -0.687 120.530 121.223 -0.011 0.000 2.093 162 L HA -0.160 4.182 4.340 0.004 0.000 0.208 162 L C 2.655 179.497 176.870 -0.046 0.000 1.085 162 L CA 1.121 55.942 54.840 -0.030 0.000 0.755 162 L CB -0.520 41.512 42.059 -0.044 0.000 0.904 162 L HN 0.402 nan 8.230 nan 0.000 0.435 163 E N 0.163 120.322 120.200 -0.068 0.000 2.051 163 E HA -0.174 4.178 4.350 0.004 0.000 0.192 163 E C 2.144 178.713 176.600 -0.053 0.000 0.991 163 E CA 1.441 57.785 56.400 -0.093 0.000 0.799 163 E CB -0.414 29.186 29.700 -0.166 0.000 0.748 163 E HN 0.519 nan 8.360 nan 0.000 0.449 164 G N 1.630 110.417 108.800 -0.022 0.000 2.421 164 G HA2 -0.234 3.728 3.960 0.004 0.000 0.216 164 G HA3 -0.234 3.728 3.960 0.004 0.000 0.216 164 G C 1.668 176.563 174.900 -0.009 0.000 1.171 164 G CA 0.872 45.969 45.100 -0.004 0.000 0.775 164 G HN 0.227 nan 8.290 nan 0.000 0.543 165 L N 0.667 121.884 121.223 -0.010 0.000 1.970 165 L HA -0.086 4.256 4.340 0.004 0.000 0.212 165 L C 2.801 179.661 176.870 -0.017 0.000 1.071 165 L CA 2.048 56.881 54.840 -0.011 0.000 0.751 165 L CB -0.916 41.137 42.059 -0.010 0.000 0.889 165 L HN 0.262 nan 8.230 nan 0.000 0.432 166 C N -0.434 118.851 119.300 -0.024 0.000 2.446 166 C HA -0.111 4.352 4.460 0.004 0.000 0.277 166 C C 2.683 177.659 174.990 -0.023 0.000 1.275 166 C CA 0.884 59.887 59.018 -0.025 0.000 1.727 166 C CB -0.868 26.850 27.740 -0.035 0.000 2.010 166 C HN 0.701 nan 8.230 nan 0.000 0.486 167 E N 1.145 121.328 120.200 -0.027 0.000 2.077 167 E HA -0.188 4.164 4.350 0.004 0.000 0.193 167 E C 2.117 178.711 176.600 -0.011 0.000 0.989 167 E CA 1.574 57.961 56.400 -0.021 0.000 0.800 167 E CB -0.041 29.643 29.700 -0.027 0.000 0.746 167 E HN 0.552 nan 8.360 nan 0.000 0.452 168 S N 0.594 116.288 115.700 -0.010 0.000 2.359 168 S HA -0.164 4.308 4.470 0.004 0.000 0.224 168 S C 1.942 176.537 174.600 -0.008 0.000 1.035 168 S CA 1.113 59.310 58.200 -0.006 0.000 1.018 168 S CB -0.271 62.926 63.200 -0.006 0.000 0.876 168 S HN 0.269 nan 8.310 nan 0.000 0.448 169 L N 1.041 122.254 121.223 -0.016 0.000 2.017 169 L HA -0.138 4.204 4.340 0.004 0.000 0.208 169 L C 2.786 179.645 176.870 -0.018 0.000 1.073 169 L CA 1.181 56.004 54.840 -0.027 0.000 0.745 169 L CB -0.681 41.358 42.059 -0.034 0.000 0.894 169 L HN 0.334 nan 8.230 nan 0.000 0.432 170 A N -0.451 122.367 122.820 -0.005 0.000 1.948 170 A HA -0.187 4.135 4.320 0.004 0.000 0.220 170 A C 2.311 179.912 177.584 0.029 0.000 1.177 170 A CA 1.985 54.030 52.037 0.014 0.000 0.636 170 A CB -0.862 18.147 19.000 0.015 0.000 0.815 170 A HN 0.234 nan 8.150 nan 0.000 0.449 171 V N -0.474 119.454 119.914 0.023 0.000 2.295 171 V HA -0.229 3.893 4.120 0.004 0.000 0.246 171 V C 2.467 178.595 176.094 0.056 0.000 1.049 171 V CA 1.965 64.286 62.300 0.034 0.000 1.024 171 V CB -0.785 31.052 31.823 0.024 0.000 0.648 171 V HN 0.608 nan 8.190 nan 0.000 0.447 172 L N -0.173 121.079 121.223 0.049 0.000 1.976 172 L HA -0.120 4.222 4.340 0.004 0.000 0.209 172 L C 2.175 179.140 176.870 0.159 0.000 1.071 172 L CA 1.932 56.823 54.840 0.085 0.000 0.746 172 L CB -0.593 41.477 42.059 0.019 0.000 0.890 172 L HN 0.197 nan 8.230 nan 0.000 0.432 173 L N -0.986 120.272 121.223 0.058 0.000 2.353 173 L HA -0.195 4.147 4.340 0.004 0.000 0.220 173 L C 2.426 179.414 176.870 0.196 0.000 1.133 173 L CA 0.325 55.212 54.840 0.079 0.000 0.798 173 L CB -0.631 41.400 42.059 -0.047 0.000 0.922 173 L HN 0.369 nan 8.230 nan 0.000 0.445 174 L N 1.614 122.924 121.223 0.146 0.000 1.976 174 L HA -0.199 4.143 4.340 0.004 0.000 0.223 174 L C -0.211 176.723 176.870 0.108 0.000 1.081 174 L CA 2.384 57.293 54.840 0.115 0.000 0.784 174 L CB -1.568 40.545 42.059 0.090 0.000 0.896 174 L HN 0.194 nan 8.230 nan 0.000 0.438 175 P HA -0.093 nan 4.420 nan 0.000 0.245 175 P C 1.204 178.457 177.300 -0.079 0.000 1.212 175 P CA 0.923 64.016 63.100 -0.012 0.000 0.774 175 P CB -0.158 31.485 31.700 -0.094 0.000 0.999 176 F N 0.442 120.367 119.950 -0.043 0.000 2.743 176 F HA 0.280 4.812 4.527 0.007 0.000 0.297 176 F C 1.981 177.730 175.800 -0.084 0.000 1.131 176 F CA 1.062 59.031 58.000 -0.052 0.000 1.426 176 F CB -0.637 38.332 39.000 -0.050 0.000 1.116 176 F HN 0.066 nan 8.300 nan 0.000 0.583 177 G N 0.666 109.476 108.800 0.016 0.000 2.153 177 G HA2 -0.263 3.699 3.960 0.004 0.000 0.252 177 G HA3 -0.263 3.699 3.960 0.004 0.000 0.252 177 G C -0.074 174.597 174.900 -0.382 0.000 0.994 177 G CA 0.263 45.281 45.100 -0.137 0.000 0.698 177 G HN 0.170 nan 8.290 nan 0.000 0.521 178 V N 2.553 122.286 119.914 -0.302 0.000 2.394 178 V HA 0.500 4.622 4.120 0.004 0.000 0.282 178 V C 0.046 175.929 176.094 -0.351 0.000 1.031 178 V CA -1.039 61.096 62.300 -0.275 0.000 0.881 178 V CB 1.402 33.170 31.823 -0.091 0.000 0.982 178 V HN 0.349 nan 8.190 nan 0.000 0.451 179 H N 5.379 124.482 119.070 0.055 0.000 2.476 179 H HA 0.545 5.103 4.556 0.003 0.000 0.328 179 H C -0.622 174.727 175.328 0.035 0.000 1.073 179 H CA -0.499 55.578 56.048 0.050 0.000 1.229 179 H CB 2.394 32.190 29.762 0.057 0.000 1.432 179 H HN 0.492 nan 8.280 nan 0.000 0.477 180 L N 2.380 123.680 121.223 0.129 0.000 2.333 180 L HA 0.425 4.767 4.340 0.004 0.000 0.280 180 L C -0.664 176.249 176.870 0.071 0.000 1.004 180 L CA -0.278 54.604 54.840 0.070 0.000 0.820 180 L CB 1.182 43.258 42.059 0.029 0.000 1.247 180 L HN 0.448 nan 8.230 nan 0.000 0.416 181 S N 4.900 120.631 115.700 0.051 0.000 2.536 181 S HA 0.598 5.071 4.470 0.004 0.000 0.287 181 S C -0.766 173.817 174.600 -0.028 0.000 1.101 181 S CA -0.583 57.648 58.200 0.051 0.000 0.950 181 S CB 1.858 65.149 63.200 0.151 0.000 1.056 181 S HN 0.484 nan 8.310 nan 0.000 0.481 182 L N 3.068 124.251 121.223 -0.067 0.000 2.305 182 L HA 0.442 4.784 4.340 0.004 0.000 0.281 182 L C -0.575 176.166 176.870 -0.214 0.000 1.085 182 L CA -0.514 54.238 54.840 -0.147 0.000 0.813 182 L CB 0.477 42.432 42.059 -0.173 0.000 1.157 182 L HN 0.484 nan 8.230 nan 0.000 0.436 183 I N 3.569 123.944 120.570 -0.324 0.000 2.306 183 I HA 0.202 4.375 4.170 0.004 0.000 0.288 183 I C 0.027 175.963 176.117 -0.303 0.000 1.036 183 I CA -0.492 60.549 61.300 -0.431 0.000 1.221 183 I CB 0.809 38.209 38.000 -1.000 0.000 1.385 183 I HN 0.533 nan 8.210 nan 0.000 0.472 184 E N 5.361 125.355 120.200 -0.342 0.000 2.044 184 E HA 0.235 4.587 4.350 0.004 0.000 0.282 184 E C -0.751 175.788 176.600 -0.101 0.000 1.031 184 E CA -0.221 55.998 56.400 -0.302 0.000 0.824 184 E CB 1.497 30.799 29.700 -0.664 0.000 1.076 184 E HN 0.461 nan 8.360 nan 0.000 0.395 185 C N 2.893 122.183 119.300 -0.016 0.000 2.350 185 C HA 0.593 5.055 4.460 0.004 0.000 0.348 185 C C 1.389 176.411 174.990 0.053 0.000 1.260 185 C CA -0.560 58.490 59.018 0.054 0.000 1.966 185 C CB 0.683 28.477 27.740 0.091 0.000 2.380 185 C HN 0.833 nan 8.230 nan 0.000 0.535 186 G N 2.962 111.808 108.800 0.077 0.000 2.582 186 G HA2 0.542 4.504 3.960 0.004 0.000 0.232 186 G HA3 0.542 4.504 3.960 0.004 0.000 0.232 186 G C -2.615 172.232 174.900 -0.089 0.000 1.458 186 G CA -0.464 44.630 45.100 -0.010 0.000 1.062 186 G HN 0.563 nan 8.290 nan 0.000 0.566 187 P HA 0.299 nan 4.420 nan 0.000 0.268 187 P C -0.711 176.413 177.300 -0.293 0.000 1.204 187 P CA -0.089 62.645 63.100 -0.611 0.000 0.768 187 P CB 1.228 32.020 31.700 -1.514 0.000 0.842 188 V N 3.702 123.582 119.914 -0.056 0.000 2.604 188 V HA 0.206 4.328 4.120 0.004 0.000 0.305 188 V C 0.136 176.321 176.094 0.152 0.000 1.043 188 V CA -0.707 61.618 62.300 0.042 0.000 0.888 188 V CB 1.285 33.154 31.823 0.076 0.000 0.995 188 V HN 0.523 nan 8.190 nan 0.000 0.429 189 H N 2.869 122.000 119.070 0.102 0.000 3.157 189 H HA 0.293 4.851 4.556 0.004 0.000 0.260 189 H C 0.913 176.267 175.328 0.043 0.000 1.232 189 H CA 0.617 56.728 56.048 0.105 0.000 1.488 189 H CB 0.674 30.461 29.762 0.042 0.000 1.548 189 H HN 0.974 nan 8.280 nan 0.000 0.487 190 T N -0.213 114.453 114.554 0.187 0.000 3.425 190 T HA 0.524 4.876 4.350 0.004 0.000 0.225 190 T C 1.179 175.917 174.700 0.064 0.000 0.992 190 T CA 0.585 62.731 62.100 0.078 0.000 1.174 190 T CB 0.340 69.199 68.868 -0.015 0.000 1.240 190 T HN 0.446 nan 8.240 nan 0.000 0.350 191 A N -0.689 122.170 122.820 0.065 0.000 1.920 191 A HA 0.322 4.644 4.320 0.004 0.000 0.204 191 A C 1.239 178.897 177.584 0.123 0.000 1.850 191 A CA 0.552 52.626 52.037 0.062 0.000 1.593 191 A CB -1.216 17.802 19.000 0.030 0.000 1.470 191 A HN 0.228 nan 8.150 nan 0.000 0.377 192 F N 0.903 120.849 119.950 -0.007 0.000 2.041 192 F HA -0.325 4.204 4.527 0.002 0.000 0.265 192 F C 1.730 177.474 175.800 -0.093 0.000 1.057 192 F CA 2.138 60.118 58.000 -0.033 0.000 1.441 192 F CB -0.599 38.394 39.000 -0.012 0.000 0.916 192 F HN 0.271 nan 8.300 nan 0.000 0.474 193 M N 0.505 120.104 119.600 -0.002 0.000 3.435 193 M HA 0.010 4.492 4.480 0.004 0.000 0.205 193 M C 1.154 177.362 176.300 -0.154 0.000 1.324 193 M CA 0.727 55.908 55.300 -0.197 0.000 1.455 193 M CB -0.315 31.979 32.600 -0.509 0.000 1.240 193 M HN 0.354 nan 8.290 nan 0.000 0.477 194 E N -1.356 118.799 120.200 -0.075 0.000 2.145 194 E HA -0.047 4.305 4.350 0.004 0.000 0.199 194 E C 1.154 177.745 176.600 -0.016 0.000 1.006 194 E CA 0.223 56.588 56.400 -0.059 0.000 1.418 194 E CB -0.450 29.213 29.700 -0.061 0.000 3.464 194 E HN 0.144 nan 8.360 nan 0.000 1.000 195 K N 1.958 122.366 120.400 0.013 0.000 2.160 195 K HA -0.063 4.259 4.320 0.004 0.000 0.206 195 K C 1.936 178.551 176.600 0.026 0.000 1.047 195 K CA 2.070 58.382 56.287 0.040 0.000 0.930 195 K CB -0.243 32.315 32.500 0.096 0.000 0.720 195 K HN 0.244 nan 8.250 nan 0.000 0.450 196 V N -1.473 118.436 119.914 -0.009 0.000 3.483 196 V HA 0.320 4.442 4.120 0.004 0.000 0.301 196 V C 0.100 176.190 176.094 -0.006 0.000 1.389 196 V CA -0.402 61.878 62.300 -0.034 0.000 1.101 196 V CB -0.815 30.919 31.823 -0.148 0.000 0.971 196 V HN 0.141 nan 8.190 nan 0.000 0.434 197 L N -0.831 120.409 121.223 0.029 0.000 2.346 197 L HA 1.056 5.398 4.340 0.004 0.000 0.276 197 L C 0.518 177.439 176.870 0.085 0.000 1.006 197 L CA -0.505 54.390 54.840 0.092 0.000 0.817 197 L CB 1.094 43.269 42.059 0.193 0.000 1.272 197 L HN 0.074 nan 8.230 nan 0.000 0.421 198 G N 1.553 110.411 108.800 0.095 0.000 2.750 198 G HA2 0.292 4.255 3.960 0.004 0.000 0.250 198 G HA3 0.292 4.255 3.960 0.004 0.000 0.250 198 G C 0.166 175.130 174.900 0.106 0.000 1.230 198 G CA 0.012 45.165 45.100 0.089 0.000 0.883 198 G HN 1.032 nan 8.290 nan 0.000 0.573 199 S N 0.452 116.207 115.700 0.093 0.000 2.579 199 S HA 0.192 4.664 4.470 0.004 0.000 0.275 199 S C -1.454 173.240 174.600 0.157 0.000 1.345 199 S CA -0.667 57.592 58.200 0.099 0.000 1.031 199 S CB 1.516 64.760 63.200 0.074 0.000 0.892 199 S HN 0.292 nan 8.310 nan 0.000 0.529 200 P HA -0.179 nan 4.420 nan 0.000 0.216 200 P C 1.539 179.003 177.300 0.273 0.000 1.153 200 P CA 1.670 64.967 63.100 0.328 0.000 0.858 200 P CB 0.011 31.893 31.700 0.304 0.000 0.789 201 E N 0.523 120.805 120.200 0.136 0.000 2.058 201 E HA -0.247 4.105 4.350 0.004 0.000 0.194 201 E C 1.897 178.535 176.600 0.064 0.000 0.997 201 E CA 1.718 58.154 56.400 0.060 0.000 0.801 201 E CB -0.900 28.823 29.700 0.039 0.000 0.746 201 E HN 0.100 nan 8.360 nan 0.000 0.450 202 E N -0.396 119.858 120.200 0.089 0.000 2.058 202 E HA -0.143 4.209 4.350 0.004 0.000 0.194 202 E C 2.081 178.747 176.600 0.110 0.000 0.997 202 E CA 1.742 58.191 56.400 0.083 0.000 0.801 202 E CB -0.148 29.600 29.700 0.080 0.000 0.746 202 E HN 0.224 nan 8.360 nan 0.000 0.450 203 V N 0.465 120.494 119.914 0.190 0.000 2.307 203 V HA -0.202 3.921 4.120 0.004 0.000 0.245 203 V C 2.231 178.485 176.094 0.267 0.000 1.045 203 V CA 1.385 63.832 62.300 0.245 0.000 1.024 203 V CB -0.496 31.542 31.823 0.358 0.000 0.651 203 V HN 0.262 nan 8.190 nan 0.000 0.449 204 L N 0.768 122.131 121.223 0.233 0.000 2.079 204 L HA -0.216 4.126 4.340 0.004 0.000 0.210 204 L C 1.927 178.767 176.870 -0.051 0.000 1.081 204 L CA 2.125 56.900 54.840 -0.109 0.000 0.752 204 L CB -0.976 40.717 42.059 -0.610 0.000 0.896 204 L HN 0.331 nan 8.230 nan 0.000 0.433 205 D N -0.974 119.418 120.400 -0.014 0.000 2.228 205 D HA -0.182 4.460 4.640 0.004 0.000 0.203 205 D C 1.955 178.265 176.300 0.016 0.000 0.988 205 D CA 1.193 55.190 54.000 -0.004 0.000 0.864 205 D CB 0.103 40.909 40.800 0.010 0.000 0.928 205 D HN 0.318 nan 8.370 nan 0.000 0.469 206 R N -1.625 118.901 120.500 0.044 0.000 2.437 206 R HA 0.241 4.584 4.340 0.004 0.000 0.257 206 R C 0.230 176.563 176.300 0.055 0.000 0.927 206 R CA 0.083 56.210 56.100 0.044 0.000 1.078 206 R CB 1.218 31.545 30.300 0.044 0.000 1.161 206 R HN -0.053 nan 8.270 nan 0.000 0.529 207 T N -0.312 114.289 114.554 0.079 0.000 2.804 207 T HA 0.141 4.494 4.350 0.004 0.000 0.290 207 T C -1.464 173.290 174.700 0.090 0.000 1.099 207 T CA -1.000 61.160 62.100 0.100 0.000 1.011 207 T CB 1.214 70.174 68.868 0.154 0.000 1.291 207 T HN 0.165 nan 8.240 nan 0.000 0.523 208 D N 0.855 121.321 120.400 0.110 0.000 2.411 208 D HA 0.122 4.764 4.640 0.004 0.000 0.251 208 D C 1.292 177.643 176.300 0.085 0.000 1.201 208 D CA -0.529 53.525 54.000 0.090 0.000 0.996 208 D CB 1.040 41.920 40.800 0.133 0.000 1.101 208 D HN 0.373 nan 8.370 nan 0.000 0.504 209 I N 0.132 120.670 120.570 -0.053 0.000 2.315 209 I HA -0.254 3.919 4.170 0.004 0.000 0.248 209 I C 2.207 178.291 176.117 -0.055 0.000 1.117 209 I CA 1.261 62.484 61.300 -0.130 0.000 1.404 209 I CB -0.351 37.465 38.000 -0.306 0.000 1.071 209 I HN 0.364 nan 8.210 nan 0.000 0.419 210 H N -0.599 118.570 119.070 0.166 0.000 2.363 210 H HA -0.051 4.507 4.556 0.003 0.000 0.301 210 H C 2.164 177.644 175.328 0.254 0.000 1.074 210 H CA 1.852 58.008 56.048 0.181 0.000 1.354 210 H CB -0.866 28.957 29.762 0.101 0.000 1.397 210 H HN 0.304 nan 8.280 nan 0.000 0.516 211 T N 1.663 116.422 114.554 0.341 0.000 2.674 211 T HA -0.168 4.185 4.350 0.004 0.000 0.265 211 T C 1.864 176.799 174.700 0.392 0.000 1.039 211 T CA 1.195 63.510 62.100 0.358 0.000 1.150 211 T CB -0.673 68.370 68.868 0.291 0.000 0.864 211 T HN 0.173 nan 8.240 nan 0.000 0.427 212 F N 1.493 121.570 119.950 0.211 0.000 2.115 212 F HA -0.272 4.257 4.527 0.004 0.000 0.300 212 F C 2.469 178.415 175.800 0.243 0.000 1.092 212 F CA 1.957 60.082 58.000 0.208 0.000 1.245 212 F CB -0.364 38.718 39.000 0.135 0.000 0.995 212 F HN 0.351 nan 8.300 nan 0.000 0.481 213 H N 0.208 119.452 119.070 0.291 0.000 2.357 213 H HA -0.082 4.476 4.556 0.004 0.000 0.301 213 H C 2.240 177.698 175.328 0.218 0.000 1.082 213 H CA 1.283 57.452 56.048 0.202 0.000 1.342 213 H CB 0.078 29.946 29.762 0.177 0.000 1.389 213 H HN 0.119 nan 8.280 nan 0.000 0.511 214 R N 0.023 120.670 120.500 0.245 0.000 2.115 214 R HA -0.124 4.218 4.340 0.004 0.000 0.230 214 R C 2.240 178.769 176.300 0.382 0.000 1.111 214 R CA 0.495 56.799 56.100 0.340 0.000 0.976 214 R CB -1.076 29.423 30.300 0.332 0.000 0.870 214 R HN 0.315 nan 8.270 nan 0.000 0.445 215 F N 0.926 120.713 119.950 -0.271 0.000 2.102 215 F HA -0.235 4.295 4.527 0.006 0.000 0.298 215 F C 2.244 177.801 175.800 -0.405 0.000 1.105 215 F CA 0.855 58.306 58.000 -0.915 0.000 1.239 215 F CB -0.946 37.458 39.000 -0.993 0.000 0.991 215 F HN -0.013 nan 8.300 nan 0.000 0.474 216 Y N 1.258 121.255 120.300 -0.505 0.000 2.114 216 Y HA -0.319 4.234 4.550 0.004 0.000 0.282 216 Y C 2.578 178.291 175.900 -0.312 0.000 1.165 216 Y CA 2.520 60.334 58.100 -0.477 0.000 1.148 216 Y CB -0.686 37.553 38.460 -0.368 0.000 0.972 216 Y HN 0.233 nan 8.280 nan 0.000 0.504 217 Q N -1.438 118.372 119.800 0.018 0.000 2.050 217 Q HA -0.276 4.066 4.340 0.004 0.000 0.202 217 Q C 2.115 178.094 176.000 -0.034 0.000 0.980 217 Q CA 2.007 57.840 55.803 0.050 0.000 0.840 217 Q CB -0.671 28.198 28.738 0.219 0.000 0.898 217 Q HN 0.706 nan 8.270 nan 0.000 0.424 218 Y N 1.520 121.800 120.300 -0.033 0.000 2.097 218 Y HA -0.271 4.284 4.550 0.007 0.000 0.282 218 Y C 1.879 177.690 175.900 -0.149 0.000 1.152 218 Y CA 1.575 59.631 58.100 -0.074 0.000 1.136 218 Y CB -0.365 38.221 38.460 0.210 0.000 0.975 218 Y HN 0.009 nan 8.280 nan 0.000 0.498 219 L N -0.061 120.884 121.223 -0.463 0.000 2.043 219 L HA -0.292 4.050 4.340 0.004 0.000 0.212 219 L C 2.836 179.377 176.870 -0.549 0.000 1.075 219 L CA 1.316 55.792 54.840 -0.607 0.000 0.752 219 L CB -1.143 40.483 42.059 -0.722 0.000 0.891 219 L HN 0.405 nan 8.230 nan 0.000 0.432 220 A N -0.961 121.546 122.820 -0.521 0.000 1.877 220 A HA -0.288 4.035 4.320 0.004 0.000 0.216 220 A C 2.309 179.736 177.584 -0.261 0.000 1.186 220 A CA 1.836 53.638 52.037 -0.392 0.000 0.620 220 A CB -1.012 17.786 19.000 -0.337 0.000 0.822 220 A HN 0.531 nan 8.150 nan 0.000 0.443 221 H N -0.330 118.537 119.070 -0.339 0.000 2.321 221 H HA -0.129 4.428 4.556 0.002 0.000 0.300 221 H C 2.477 177.631 175.328 -0.289 0.000 1.087 221 H CA 1.898 57.775 56.048 -0.285 0.000 1.319 221 H CB -0.146 29.431 29.762 -0.308 0.000 1.379 221 H HN 0.497 nan 8.280 nan 0.000 0.501 222 S N 0.163 115.543 115.700 -0.534 0.000 2.365 222 S HA -0.188 4.284 4.470 0.004 0.000 0.225 222 S C 2.117 176.593 174.600 -0.206 0.000 1.039 222 S CA 1.974 59.909 58.200 -0.441 0.000 1.033 222 S CB -0.108 62.680 63.200 -0.686 0.000 0.887 222 S HN 0.329 nan 8.310 nan 0.000 0.447 223 K N 0.834 121.069 120.400 -0.276 0.000 2.103 223 K HA -0.056 4.266 4.320 0.004 0.000 0.207 223 K C 2.344 178.880 176.600 -0.107 0.000 1.048 223 K CA 1.546 57.722 56.287 -0.186 0.000 0.930 223 K CB -0.477 31.890 32.500 -0.222 0.000 0.716 223 K HN 0.364 nan 8.250 nan 0.000 0.444 224 Q N 0.179 119.875 119.800 -0.173 0.000 2.083 224 Q HA -0.030 4.312 4.340 0.004 0.000 0.198 224 Q C 1.851 177.770 176.000 -0.135 0.000 0.969 224 Q CA 1.312 57.028 55.803 -0.144 0.000 0.838 224 Q CB -0.214 28.426 28.738 -0.163 0.000 0.900 224 Q HN 0.086 nan 8.270 nan 0.000 0.436 225 V N 0.374 120.157 119.914 -0.218 0.000 2.332 225 V HA -0.246 3.876 4.120 0.004 0.000 0.248 225 V C 1.950 177.999 176.094 -0.076 0.000 1.055 225 V CA 1.903 64.113 62.300 -0.150 0.000 1.038 225 V CB -0.658 31.053 31.823 -0.186 0.000 0.651 225 V HN 0.309 nan 8.190 nan 0.000 0.450 226 F N -0.034 119.822 119.950 -0.158 0.000 2.134 226 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 226 F C 2.611 178.317 175.800 -0.157 0.000 1.097 226 F CA 1.638 59.546 58.000 -0.154 0.000 1.264 226 F CB -0.410 38.489 39.000 -0.168 0.000 1.001 226 F HN -0.075 nan 8.300 nan 0.000 0.479 227 R N 0.338 120.875 120.500 0.062 0.000 2.152 227 R HA -0.143 4.199 4.340 0.004 0.000 0.232 227 R C 1.471 177.767 176.300 -0.006 0.000 1.117 227 R CA 1.522 57.638 56.100 0.028 0.000 0.981 227 R CB -0.171 30.136 30.300 0.012 0.000 0.870 227 R HN 0.410 nan 8.270 nan 0.000 0.451 228 E N -2.099 118.075 120.200 -0.042 0.000 2.460 228 E HA 0.083 4.435 4.350 0.004 0.000 0.200 228 E C 0.822 177.375 176.600 -0.079 0.000 1.011 228 E CA 0.400 56.767 56.400 -0.054 0.000 0.912 228 E CB 1.022 30.683 29.700 -0.066 0.000 0.953 228 E HN 0.256 nan 8.360 nan 0.000 0.494 229 A N 0.855 123.609 122.820 -0.110 0.000 2.377 229 A HA 0.487 4.809 4.320 0.004 0.000 0.209 229 A C 0.928 178.418 177.584 -0.156 0.000 1.359 229 A CA 0.028 51.991 52.037 -0.123 0.000 1.026 229 A CB 0.494 19.439 19.000 -0.092 0.000 1.224 229 A HN 0.132 nan 8.150 nan 0.000 0.528 230 A N 0.926 123.591 122.820 -0.259 0.000 2.524 230 A HA 0.449 4.771 4.320 0.004 0.000 0.250 230 A C 0.181 177.669 177.584 -0.160 0.000 1.078 230 A CA 0.270 52.102 52.037 -0.341 0.000 0.761 230 A CB -0.159 18.503 19.000 -0.563 0.000 1.012 230 A HN 0.578 nan 8.150 nan 0.000 0.500 231 Q N 1.342 121.094 119.800 -0.079 0.000 2.214 231 Q HA 0.246 4.588 4.340 0.004 0.000 0.251 231 Q C 0.124 176.162 176.000 0.062 0.000 0.936 231 Q CA -0.694 55.117 55.803 0.014 0.000 0.894 231 Q CB 1.258 30.005 28.738 0.015 0.000 1.252 231 Q HN 0.952 nan 8.270 nan 0.000 0.448 232 N N 0.692 119.431 118.700 0.065 0.000 2.445 232 N HA 0.160 4.902 4.740 0.004 0.000 0.264 232 N C -2.282 173.190 175.510 -0.064 0.000 1.227 232 N CA -1.546 51.515 53.050 0.019 0.000 0.963 232 N CB 1.069 39.545 38.487 -0.019 0.000 1.188 232 N HN 0.161 nan 8.380 nan 0.000 0.491 233 P HA -0.030 nan 4.420 nan 0.000 0.226 233 P C 0.600 177.798 177.300 -0.171 0.000 1.153 233 P CA 0.996 63.957 63.100 -0.231 0.000 0.777 233 P CB 0.223 31.616 31.700 -0.512 0.000 0.794 234 E N 0.164 120.262 120.200 -0.171 0.000 2.038 234 E HA -0.201 4.151 4.350 0.004 0.000 0.195 234 E C 2.020 178.610 176.600 -0.018 0.000 1.000 234 E CA 1.243 57.605 56.400 -0.063 0.000 0.803 234 E CB -0.694 28.979 29.700 -0.045 0.000 0.750 234 E HN 0.351 nan 8.360 nan 0.000 0.448 235 E N 0.036 120.231 120.200 -0.009 0.000 2.051 235 E HA -0.162 4.190 4.350 0.004 0.000 0.192 235 E C 2.206 178.834 176.600 0.046 0.000 0.991 235 E CA 1.362 57.774 56.400 0.019 0.000 0.799 235 E CB -0.065 29.648 29.700 0.021 0.000 0.748 235 E HN 0.099 nan 8.360 nan 0.000 0.449 236 V N 1.680 121.627 119.914 0.055 0.000 2.252 236 V HA -0.321 3.801 4.120 0.004 0.000 0.249 236 V C 2.494 178.720 176.094 0.219 0.000 1.056 236 V CA 2.008 64.385 62.300 0.128 0.000 1.022 236 V CB -0.994 30.905 31.823 0.125 0.000 0.641 236 V HN 0.307 nan 8.190 nan 0.000 0.445 237 A N -0.530 122.353 122.820 0.105 0.000 1.948 237 A HA -0.286 4.036 4.320 0.004 0.000 0.220 237 A C 2.168 179.815 177.584 0.105 0.000 1.177 237 A CA 2.169 54.238 52.037 0.052 0.000 0.636 237 A CB -0.535 18.432 19.000 -0.055 0.000 0.815 237 A HN 0.514 nan 8.150 nan 0.000 0.449 238 E N -0.359 119.885 120.200 0.073 0.000 2.208 238 E HA -0.048 4.304 4.350 0.004 0.000 0.193 238 E C 1.983 178.609 176.600 0.042 0.000 0.988 238 E CA 0.985 57.411 56.400 0.044 0.000 0.828 238 E CB -0.360 29.358 29.700 0.030 0.000 0.763 238 E HN 0.355 nan 8.360 nan 0.000 0.478 239 V N 0.266 120.220 119.914 0.065 0.000 2.427 239 V HA -0.206 3.917 4.120 0.004 0.000 0.248 239 V C 1.899 177.918 176.094 -0.126 0.000 1.051 239 V CA 1.394 63.679 62.300 -0.024 0.000 1.048 239 V CB -0.640 31.171 31.823 -0.021 0.000 0.666 239 V HN 0.175 nan 8.190 nan 0.000 0.456 240 F N -0.683 119.178 119.950 -0.148 0.000 2.126 240 F HA -0.158 4.369 4.527 0.001 0.000 0.299 240 F C 2.240 177.916 175.800 -0.207 0.000 1.096 240 F CA 1.326 59.215 58.000 -0.184 0.000 1.255 240 F CB -0.453 38.459 39.000 -0.146 0.000 0.997 240 F HN 0.061 nan 8.300 nan 0.000 0.479 241 L N -0.303 120.936 121.223 0.026 0.000 2.093 241 L HA -0.169 4.173 4.340 0.004 0.000 0.208 241 L C 2.373 179.204 176.870 -0.064 0.000 1.085 241 L CA 1.793 56.611 54.840 -0.037 0.000 0.755 241 L CB -1.757 40.288 42.059 -0.024 0.000 0.904 241 L HN 0.174 nan 8.230 nan 0.000 0.435 242 T N 0.325 114.820 114.554 -0.099 0.000 2.635 242 T HA -0.235 4.117 4.350 0.004 0.000 0.267 242 T C 1.937 176.460 174.700 -0.294 0.000 1.040 242 T CA 1.718 63.730 62.100 -0.146 0.000 1.156 242 T CB -0.258 68.538 68.868 -0.120 0.000 0.863 242 T HN 0.452 nan 8.240 nan 0.000 0.430 243 A N 0.755 123.221 122.820 -0.591 0.000 1.908 243 A HA -0.005 4.317 4.320 0.004 0.000 0.218 243 A C 2.302 179.717 177.584 -0.283 0.000 1.181 243 A CA 1.331 52.901 52.037 -0.778 0.000 0.627 243 A CB -0.909 17.500 19.000 -0.986 0.000 0.818 243 A HN 0.472 nan 8.150 nan 0.000 0.445 244 L N -1.142 119.983 121.223 -0.163 0.000 2.191 244 L HA -0.122 4.220 4.340 0.004 0.000 0.212 244 L C 2.624 179.499 176.870 0.008 0.000 1.103 244 L CA 1.259 56.076 54.840 -0.038 0.000 0.769 244 L CB -0.105 41.948 42.059 -0.010 0.000 0.908 244 L HN 0.324 nan 8.230 nan 0.000 0.438 245 R N -0.704 119.789 120.500 -0.012 0.000 2.237 245 R HA 0.231 4.573 4.340 0.004 0.000 0.195 245 R C 0.812 177.110 176.300 -0.004 0.000 0.956 245 R CA 0.387 56.498 56.100 0.019 0.000 1.029 245 R CB 0.026 30.343 30.300 0.029 0.000 0.972 245 R HN 0.249 nan 8.270 nan 0.000 0.493 246 A N 2.574 125.378 122.820 -0.027 0.000 2.548 246 A HA 0.111 4.434 4.320 0.004 0.000 0.247 246 A C -1.642 175.918 177.584 -0.041 0.000 1.067 246 A CA -0.954 51.080 52.037 -0.006 0.000 0.757 246 A CB 0.180 19.213 19.000 0.054 0.000 0.996 246 A HN -0.003 nan 8.150 nan 0.000 0.504 247 P HA -0.028 nan 4.420 nan 0.000 0.219 247 P C 0.282 177.507 177.300 -0.124 0.000 1.150 247 P CA 1.226 64.294 63.100 -0.054 0.000 0.814 247 P CB 0.285 31.975 31.700 -0.017 0.000 0.787 248 K N 0.076 120.419 120.400 -0.095 0.000 2.606 248 K HA 0.340 4.662 4.320 0.004 0.000 0.196 248 K C -2.653 173.905 176.600 -0.070 0.000 1.048 248 K CA -2.048 54.170 56.287 -0.116 0.000 1.017 248 K CB 0.581 33.061 32.500 -0.033 0.000 1.413 248 K HN 0.044 nan 8.250 nan 0.000 0.568 249 P HA 0.074 nan 4.420 nan 0.000 0.271 249 P C 0.064 177.415 177.300 0.084 0.000 1.216 249 P CA -0.116 63.033 63.100 0.081 0.000 0.771 249 P CB 0.564 32.302 31.700 0.064 0.000 0.864 250 T N -0.058 114.519 114.554 0.037 0.000 2.828 250 T HA 0.108 4.460 4.350 0.004 0.000 0.290 250 T C 1.059 175.729 174.700 -0.050 0.000 1.019 250 T CA -0.685 61.358 62.100 -0.097 0.000 1.031 250 T CB 0.433 69.121 68.868 -0.301 0.000 1.001 250 T HN 0.171 nan 8.240 nan 0.000 0.531 251 L N 0.092 121.278 121.223 -0.061 0.000 2.083 251 L HA 0.180 4.522 4.340 0.004 0.000 0.209 251 L C 1.114 177.926 176.870 -0.097 0.000 1.083 251 L CA 1.567 56.381 54.840 -0.043 0.000 0.752 251 L CB -0.514 41.521 42.059 -0.041 0.000 0.899 251 L HN 0.611 nan 8.230 nan 0.000 0.433 252 R N -1.567 118.810 120.500 -0.205 0.000 2.599 252 R HA 0.424 4.766 4.340 0.004 0.000 0.295 252 R C -1.593 174.418 176.300 -0.483 0.000 0.963 252 R CA -0.642 55.276 56.100 -0.302 0.000 0.883 252 R CB 1.483 31.572 30.300 -0.351 0.000 1.171 252 R HN -0.033 nan 8.270 nan 0.000 0.450 253 Y N 1.419 121.532 120.300 -0.312 0.000 2.409 253 Y HA 0.428 4.979 4.550 0.001 0.000 0.339 253 Y C -0.360 175.318 175.900 -0.370 0.000 1.033 253 Y CA -0.670 57.305 58.100 -0.209 0.000 1.094 253 Y CB 1.467 39.818 38.460 -0.181 0.000 1.210 253 Y HN 0.386 nan 8.280 nan 0.000 0.456 254 F N 0.397 120.370 119.950 0.039 0.000 2.436 254 F HA 0.231 4.761 4.527 0.005 0.000 0.340 254 F C 1.289 177.116 175.800 0.044 0.000 1.113 254 F CA -0.695 57.321 58.000 0.026 0.000 1.022 254 F CB 2.006 41.012 39.000 0.011 0.000 1.128 254 F HN 0.590 nan 8.300 nan 0.000 0.466 255 T N -2.265 112.392 114.554 0.172 0.000 3.055 255 T HA 0.043 4.396 4.350 0.004 0.000 0.265 255 T C 0.615 175.399 174.700 0.140 0.000 1.111 255 T CA 0.774 62.950 62.100 0.128 0.000 1.118 255 T CB -0.053 68.869 68.868 0.089 0.000 0.909 255 T HN 0.570 nan 8.240 nan 0.000 0.501 256 T N -0.181 114.488 114.554 0.192 0.000 2.894 256 T HA 0.454 4.806 4.350 0.004 0.000 0.309 256 T C -0.800 173.967 174.700 0.111 0.000 1.208 256 T CA -0.585 61.587 62.100 0.119 0.000 1.016 256 T CB 2.127 71.056 68.868 0.101 0.000 1.192 256 T HN -0.031 nan 8.240 nan 0.000 0.491 257 E N 0.975 121.172 120.200 -0.005 0.000 2.474 257 E HA 0.272 4.624 4.350 0.004 0.000 0.195 257 E C 1.891 178.409 176.600 -0.137 0.000 1.039 257 E CA -0.091 56.255 56.400 -0.090 0.000 0.881 257 E CB 0.081 29.720 29.700 -0.100 0.000 0.970 257 E HN 0.486 nan 8.360 nan 0.000 0.486 258 R N -0.061 120.317 120.500 -0.202 0.000 2.139 258 R HA -0.135 4.207 4.340 0.004 0.000 0.243 258 R C 0.516 176.512 176.300 -0.507 0.000 1.145 258 R CA 1.293 57.130 56.100 -0.439 0.000 0.976 258 R CB -0.063 29.795 30.300 -0.737 0.000 0.866 258 R HN 0.206 nan 8.270 nan 0.000 0.449 259 F N -0.492 119.441 119.950 -0.028 0.000 2.695 259 F HA 0.172 4.705 4.527 0.011 0.000 0.303 259 F C 1.498 177.274 175.800 -0.040 0.000 1.091 259 F CA -0.212 57.786 58.000 -0.003 0.000 1.300 259 F CB 0.156 39.181 39.000 0.041 0.000 1.071 259 F HN -0.081 nan 8.300 nan 0.000 0.578 260 L N 0.549 121.762 121.223 -0.017 0.000 2.131 260 L HA -0.117 4.225 4.340 0.004 0.000 0.210 260 L C -0.457 176.382 176.870 -0.052 0.000 1.092 260 L CA 1.107 55.879 54.840 -0.113 0.000 0.759 260 L CB -1.536 40.366 42.059 -0.263 0.000 0.903 260 L HN 0.068 nan 8.230 nan 0.000 0.435 261 P HA -0.184 nan 4.420 nan 0.000 0.214 261 P C 1.790 179.123 177.300 0.055 0.000 1.162 261 P CA 0.937 64.037 63.100 0.001 0.000 0.879 261 P CB 0.061 31.757 31.700 -0.007 0.000 0.786 262 L N -0.518 120.770 121.223 0.109 0.000 2.021 262 L HA -0.195 4.147 4.340 0.004 0.000 0.215 262 L C 2.334 179.318 176.870 0.189 0.000 1.074 262 L CA 1.723 56.682 54.840 0.199 0.000 0.760 262 L CB -1.650 40.580 42.059 0.284 0.000 0.889 262 L HN -0.038 nan 8.230 nan 0.000 0.433 263 L N -1.183 120.110 121.223 0.117 0.000 2.042 263 L HA -0.255 4.088 4.340 0.004 0.000 0.210 263 L C 2.755 179.636 176.870 0.017 0.000 1.076 263 L CA 1.410 56.274 54.840 0.041 0.000 0.749 263 L CB -0.391 41.670 42.059 0.004 0.000 0.893 263 L HN 0.338 nan 8.230 nan 0.000 0.432 264 R N -0.408 120.101 120.500 0.016 0.000 2.075 264 R HA -0.202 4.140 4.340 0.004 0.000 0.232 264 R C 2.060 178.381 176.300 0.035 0.000 1.126 264 R CA 1.701 57.805 56.100 0.007 0.000 0.963 264 R CB -0.887 29.408 30.300 -0.008 0.000 0.858 264 R HN 0.491 nan 8.270 nan 0.000 0.435 265 M N 0.337 119.979 119.600 0.070 0.000 2.108 265 M HA -0.195 4.287 4.480 0.004 0.000 0.261 265 M C 2.318 178.693 176.300 0.126 0.000 1.066 265 M CA 1.702 57.063 55.300 0.102 0.000 1.107 265 M CB -0.169 32.514 32.600 0.138 0.000 1.356 265 M HN -0.038 nan 8.290 nan 0.000 0.406 266 R N 0.072 120.652 120.500 0.133 0.000 2.083 266 R HA -0.165 4.177 4.340 0.004 0.000 0.237 266 R C 1.901 178.216 176.300 0.024 0.000 1.137 266 R CA 1.622 57.752 56.100 0.050 0.000 0.951 266 R CB -0.285 29.927 30.300 -0.148 0.000 0.851 266 R HN 0.375 nan 8.270 nan 0.000 0.434 267 L N 0.700 121.931 121.223 0.012 0.000 2.341 267 L HA -0.063 4.279 4.340 0.004 0.000 0.214 267 L C 1.330 178.209 176.870 0.014 0.000 1.115 267 L CA 1.503 56.344 54.840 0.002 0.000 0.820 267 L CB -0.411 41.642 42.059 -0.010 0.000 0.944 267 L HN 0.291 nan 8.230 nan 0.000 0.452 268 D N -2.784 117.631 120.400 0.025 0.000 2.349 268 D HA -0.027 4.615 4.640 0.004 0.000 0.214 268 D C 0.253 176.572 176.300 0.032 0.000 1.063 268 D CA 0.051 54.066 54.000 0.024 0.000 0.847 268 D CB -0.009 40.803 40.800 0.019 0.000 0.933 268 D HN 0.063 nan 8.370 nan 0.000 0.513 269 D N 0.267 120.693 120.400 0.045 0.000 2.438 269 D HA 0.256 4.898 4.640 0.004 0.000 0.257 269 D C -2.005 174.324 176.300 0.049 0.000 1.148 269 D CA -2.244 51.784 54.000 0.048 0.000 0.902 269 D CB 1.747 42.584 40.800 0.062 0.000 1.062 269 D HN -0.168 nan 8.370 nan 0.000 0.518 270 P HA -0.053 nan 4.420 nan 0.000 0.233 270 P C 1.285 178.606 177.300 0.035 0.000 1.167 270 P CA 0.462 63.581 63.100 0.032 0.000 0.770 270 P CB 0.160 31.873 31.700 0.023 0.000 0.837 271 S N -0.762 114.960 115.700 0.037 0.000 2.469 271 S HA -0.013 4.459 4.470 0.004 0.000 0.238 271 S C 1.963 176.593 174.600 0.051 0.000 0.998 271 S CA 1.182 59.403 58.200 0.036 0.000 0.957 271 S CB -1.615 61.603 63.200 0.031 0.000 0.764 271 S HN 0.298 nan 8.310 nan 0.000 0.514 272 G N 0.511 109.354 108.800 0.073 0.000 2.245 272 G HA2 -0.395 3.567 3.960 0.004 0.000 0.264 272 G HA3 -0.395 3.567 3.960 0.004 0.000 0.264 272 G C 1.147 176.126 174.900 0.131 0.000 0.985 272 G CA 1.071 46.240 45.100 0.115 0.000 0.625 272 G HN 0.839 nan 8.290 nan 0.000 0.536 273 S N 0.506 116.257 115.700 0.084 0.000 2.365 273 S HA -0.190 4.283 4.470 0.004 0.000 0.225 273 S C 2.274 176.918 174.600 0.074 0.000 1.039 273 S CA 2.144 60.384 58.200 0.066 0.000 1.033 273 S CB -0.307 62.917 63.200 0.040 0.000 0.887 273 S HN 0.589 nan 8.310 nan 0.000 0.447 274 N N -0.109 118.644 118.700 0.088 0.000 2.188 274 N HA -0.070 4.673 4.740 0.004 0.000 0.184 274 N C 1.450 177.020 175.510 0.099 0.000 1.018 274 N CA 1.374 54.473 53.050 0.082 0.000 0.858 274 N CB -0.743 37.794 38.487 0.084 0.000 0.989 274 N HN 0.635 nan 8.380 nan 0.000 0.426 275 Y N 1.503 121.836 120.300 0.055 0.000 2.163 275 Y HA -0.129 4.425 4.550 0.007 0.000 0.288 275 Y C 2.172 178.120 175.900 0.081 0.000 1.136 275 Y CA 1.205 59.347 58.100 0.070 0.000 1.147 275 Y CB -0.390 38.115 38.460 0.075 0.000 0.987 275 Y HN -0.192 nan 8.280 nan 0.000 0.509 276 V N -0.493 119.447 119.914 0.044 0.000 2.407 276 V HA -0.303 3.819 4.120 0.004 0.000 0.248 276 V C 2.278 178.357 176.094 -0.024 0.000 1.055 276 V CA 2.342 64.637 62.300 -0.008 0.000 1.049 276 V CB -1.048 30.824 31.823 0.082 0.000 0.662 276 V HN 0.476 nan 8.190 nan 0.000 0.455 277 T N 0.329 114.880 114.554 -0.005 0.000 2.674 277 T HA -0.157 4.195 4.350 0.004 0.000 0.265 277 T C 2.098 176.804 174.700 0.011 0.000 1.039 277 T CA 1.735 63.845 62.100 0.017 0.000 1.150 277 T CB -0.443 68.434 68.868 0.015 0.000 0.864 277 T HN 0.568 nan 8.240 nan 0.000 0.427 278 A N 1.175 123.967 122.820 -0.047 0.000 1.883 278 A HA -0.139 4.184 4.320 0.004 0.000 0.217 278 A C 2.259 179.775 177.584 -0.113 0.000 1.186 278 A CA 2.147 54.145 52.037 -0.064 0.000 0.624 278 A CB -0.692 18.271 19.000 -0.060 0.000 0.822 278 A HN 0.443 nan 8.150 nan 0.000 0.444 279 M N -1.292 118.146 119.600 -0.270 0.000 2.175 279 M HA -0.095 4.387 4.480 0.004 0.000 0.264 279 M C 1.982 178.226 176.300 -0.093 0.000 1.063 279 M CA 1.981 57.129 55.300 -0.254 0.000 1.119 279 M CB -0.664 31.644 32.600 -0.487 0.000 1.377 279 M HN 0.632 nan 8.290 nan 0.000 0.415 280 H N 0.129 119.173 119.070 -0.043 0.000 2.319 280 H HA -0.179 4.378 4.556 0.002 0.000 0.299 280 H C 2.232 177.640 175.328 0.133 0.000 1.092 280 H CA 2.092 58.230 56.048 0.150 0.000 1.302 280 H CB -0.143 29.703 29.762 0.141 0.000 1.373 280 H HN 0.333 nan 8.280 nan 0.000 0.497 281 R N 1.005 121.588 120.500 0.138 0.000 2.083 281 R HA -0.151 4.192 4.340 0.004 0.000 0.237 281 R C 2.288 178.550 176.300 -0.063 0.000 1.137 281 R CA 1.867 58.009 56.100 0.070 0.000 0.951 281 R CB -0.349 29.991 30.300 0.065 0.000 0.851 281 R HN 0.511 nan 8.270 nan 0.000 0.434 282 E N -0.490 119.642 120.200 -0.114 0.000 2.072 282 E HA -0.124 4.229 4.350 0.004 0.000 0.191 282 E C 1.933 178.212 176.600 -0.534 0.000 0.985 282 E CA 1.300 57.589 56.400 -0.185 0.000 0.801 282 E CB 0.221 29.873 29.700 -0.080 0.000 0.750 282 E HN 0.182 nan 8.360 nan 0.000 0.452 283 V N 0.354 119.890 119.914 -0.631 0.000 2.535 283 V HA -0.071 4.052 4.120 0.004 0.000 0.246 283 V C 0.678 176.181 176.094 -0.987 0.000 1.045 283 V CA 1.049 62.714 62.300 -1.059 0.000 1.058 283 V CB -0.187 31.074 31.823 -0.936 0.000 0.689 283 V HN 0.055 nan 8.190 nan 0.000 0.461 284 F N 0.000 119.755 119.950 -0.326 0.000 2.286 284 F HA 0.000 4.528 4.527 0.001 0.000 0.279 284 F CA 0.000 57.862 58.000 -0.230 0.000 1.383 284 F CB 0.000 38.787 39.000 -0.355 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574