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 1dht_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 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 R N 1.167 121.661 120.500 -0.010 0.000 2.393 2 R HA 0.547 4.902 4.340 0.025 0.000 0.310 2 R C -1.039 175.267 176.300 0.010 0.000 0.968 2 R CA -0.276 55.806 56.100 -0.030 0.000 0.867 2 R CB 1.433 31.723 30.300 -0.016 0.000 1.124 2 R HN 0.654 nan 8.270 nan 0.000 0.450 3 T N 2.945 117.493 114.554 -0.009 0.000 2.829 3 T HA 0.034 4.399 4.350 0.025 0.000 0.293 3 T C 0.317 175.116 174.700 0.165 0.000 0.970 3 T CA -0.026 62.129 62.100 0.092 0.000 1.168 3 T CB 0.311 69.271 68.868 0.153 0.000 0.911 3 T HN 0.165 nan 8.240 nan 0.000 0.535 4 V N 5.578 125.586 119.914 0.156 0.000 2.385 4 V HA 0.424 4.559 4.120 0.025 0.000 0.269 4 V C 0.330 176.531 176.094 0.180 0.000 1.043 4 V CA -0.631 61.783 62.300 0.190 0.000 0.906 4 V CB 1.000 32.951 31.823 0.214 0.000 0.995 4 V HN 0.729 nan 8.190 nan 0.000 0.467 5 V N 6.597 126.614 119.914 0.171 0.000 2.604 5 V HA 0.754 4.888 4.120 0.025 0.000 0.305 5 V C -0.988 175.171 176.094 0.108 0.000 1.043 5 V CA -0.690 61.667 62.300 0.095 0.000 0.888 5 V CB 1.760 33.597 31.823 0.025 0.000 0.995 5 V HN 0.777 nan 8.190 nan 0.000 0.429 6 L N 6.780 128.008 121.223 0.009 0.000 2.325 6 L HA 0.703 5.058 4.340 0.025 0.000 0.281 6 L C -0.937 175.871 176.870 -0.103 0.000 1.004 6 L CA -0.449 54.375 54.840 -0.026 0.000 0.823 6 L CB 1.291 43.229 42.059 -0.202 0.000 1.236 6 L HN 0.749 nan 8.230 nan 0.000 0.415 7 I N 3.517 124.044 120.570 -0.072 0.000 2.474 7 I HA 0.441 4.626 4.170 0.025 0.000 0.294 7 I C 0.109 176.178 176.117 -0.080 0.000 1.005 7 I CA -0.561 60.680 61.300 -0.097 0.000 1.113 7 I CB 2.289 40.211 38.000 -0.130 0.000 1.289 7 I HN 0.563 nan 8.210 nan 0.000 0.436 8 T N 0.592 115.104 114.554 -0.069 0.000 2.925 8 T HA 0.611 4.976 4.350 0.025 0.000 0.285 8 T C 0.629 175.308 174.700 -0.035 0.000 1.021 8 T CA -0.201 61.875 62.100 -0.041 0.000 1.042 8 T CB 1.637 70.493 68.868 -0.021 0.000 1.037 8 T HN 1.143 nan 8.240 nan 0.000 0.481 9 G N 0.399 109.185 108.800 -0.023 0.000 2.324 9 G HA2 -0.212 3.763 3.960 0.025 0.000 0.292 9 G HA3 -0.212 3.763 3.960 0.025 0.000 0.292 9 G C 0.502 175.376 174.900 -0.045 0.000 1.079 9 G CA -0.132 44.959 45.100 -0.016 0.000 1.026 9 G HN 0.998 nan 8.290 nan 0.000 0.506 10 C N 0.510 119.766 119.300 -0.073 0.000 2.791 10 C HA 0.302 4.777 4.460 0.025 0.000 0.270 10 C C 2.714 177.629 174.990 -0.124 0.000 1.257 10 C CA 0.739 59.687 59.018 -0.116 0.000 1.699 10 C CB -0.731 26.916 27.740 -0.155 0.000 1.904 10 C HN 1.052 nan 8.230 nan 0.000 0.603 11 S N 1.050 116.700 115.700 -0.083 0.000 2.507 11 S HA 0.015 4.500 4.470 0.025 0.000 0.235 11 S C 0.613 175.171 174.600 -0.069 0.000 0.988 11 S CA 1.002 59.155 58.200 -0.078 0.000 0.944 11 S CB -0.235 62.941 63.200 -0.041 0.000 0.762 11 S HN 0.782 nan 8.310 nan 0.000 0.526 12 S N -2.236 113.432 115.700 -0.053 0.000 2.663 12 S HA 0.610 5.095 4.470 0.025 0.000 0.264 12 S C 0.472 175.088 174.600 0.027 0.000 1.112 12 S CA -0.301 57.886 58.200 -0.021 0.000 0.823 12 S CB 0.412 63.631 63.200 0.031 0.000 1.111 12 S HN 1.722 nan 8.310 nan 0.000 0.476 13 G N 1.179 110.045 108.800 0.110 0.000 2.582 13 G HA2 -0.264 3.711 3.960 0.025 0.000 0.288 13 G HA3 -0.264 3.711 3.960 0.025 0.000 0.288 13 G C 0.811 175.846 174.900 0.225 0.000 1.247 13 G CA 0.360 45.568 45.100 0.180 0.000 0.972 13 G HN 1.452 nan 8.290 nan 0.000 0.557 14 I N 1.607 122.238 120.570 0.101 0.000 2.208 14 I HA -0.127 4.058 4.170 0.025 0.000 0.245 14 I C 3.145 179.188 176.117 -0.123 0.000 1.097 14 I CA 2.050 63.346 61.300 -0.006 0.000 1.363 14 I CB -1.173 36.817 38.000 -0.017 0.000 1.051 14 I HN 0.666 nan 8.210 nan 0.000 0.413 15 G N 1.508 110.242 108.800 -0.110 0.000 2.459 15 G HA2 -0.275 3.700 3.960 0.025 0.000 0.217 15 G HA3 -0.275 3.700 3.960 0.025 0.000 0.217 15 G C 1.771 176.566 174.900 -0.175 0.000 1.183 15 G CA 0.851 45.852 45.100 -0.165 0.000 0.776 15 G HN 0.335 nan 8.290 nan 0.000 0.552 16 L N -0.426 120.706 121.223 -0.152 0.000 1.970 16 L HA -0.168 4.187 4.340 0.025 0.000 0.212 16 L C 2.882 179.589 176.870 -0.271 0.000 1.071 16 L CA 2.066 56.762 54.840 -0.240 0.000 0.751 16 L CB -0.448 41.435 42.059 -0.293 0.000 0.889 16 L HN 0.295 nan 8.230 nan 0.000 0.432 17 H N -0.494 118.492 119.070 -0.139 0.000 2.352 17 H HA -0.207 4.364 4.556 0.024 0.000 0.299 17 H C 2.309 177.529 175.328 -0.179 0.000 1.097 17 H CA 1.884 57.852 56.048 -0.134 0.000 1.311 17 H CB -0.247 29.452 29.762 -0.105 0.000 1.377 17 H HN 0.397 nan 8.280 nan 0.000 0.504 18 L N 0.712 121.852 121.223 -0.137 0.000 2.017 18 L HA -0.146 4.209 4.340 0.025 0.000 0.208 18 L C 2.625 179.351 176.870 -0.240 0.000 1.073 18 L CA 1.416 56.099 54.840 -0.262 0.000 0.745 18 L CB -0.807 40.956 42.059 -0.492 0.000 0.894 18 L HN 0.188 nan 8.230 nan 0.000 0.432 19 A N 0.065 122.748 122.820 -0.229 0.000 1.859 19 A HA -0.248 4.087 4.320 0.025 0.000 0.217 19 A C 2.211 179.685 177.584 -0.184 0.000 1.198 19 A CA 2.917 54.827 52.037 -0.213 0.000 0.629 19 A CB -1.242 17.623 19.000 -0.225 0.000 0.830 19 A HN 0.468 nan 8.150 nan 0.000 0.446 20 V N -1.831 117.979 119.914 -0.173 0.000 2.626 20 V HA -0.140 3.995 4.120 0.025 0.000 0.252 20 V C 2.329 178.371 176.094 -0.087 0.000 1.067 20 V CA 2.465 64.690 62.300 -0.125 0.000 1.081 20 V CB -1.017 30.732 31.823 -0.123 0.000 0.686 20 V HN 0.524 nan 8.190 nan 0.000 0.468 21 R N 0.714 121.154 120.500 -0.099 0.000 2.115 21 R HA 0.128 4.483 4.340 0.025 0.000 0.226 21 R C 1.898 178.129 176.300 -0.114 0.000 1.100 21 R CA 1.672 57.723 56.100 -0.081 0.000 0.980 21 R CB -0.861 29.388 30.300 -0.085 0.000 0.875 21 R HN 0.592 nan 8.270 nan 0.000 0.445 22 L N -0.527 120.581 121.223 -0.192 0.000 2.102 22 L HA 0.157 4.512 4.340 0.025 0.000 0.202 22 L C 2.358 179.201 176.870 -0.046 0.000 1.076 22 L CA 1.064 55.721 54.840 -0.304 0.000 0.761 22 L CB -0.529 41.252 42.059 -0.463 0.000 0.921 22 L HN 0.298 nan 8.230 nan 0.000 0.444 23 A N -0.420 122.376 122.820 -0.040 0.000 2.067 23 A HA -0.160 4.175 4.320 0.025 0.000 0.219 23 A C 2.343 179.955 177.584 0.047 0.000 1.158 23 A CA 1.651 53.701 52.037 0.021 0.000 0.661 23 A CB -0.455 18.528 19.000 -0.028 0.000 0.801 23 A HN 0.473 nan 8.150 nan 0.000 0.452 24 S N -0.546 115.172 115.700 0.029 0.000 2.575 24 S HA 0.070 4.555 4.470 0.025 0.000 0.215 24 S C 0.226 174.860 174.600 0.057 0.000 0.966 24 S CA 0.227 58.449 58.200 0.036 0.000 0.911 24 S CB -0.606 62.604 63.200 0.016 0.000 0.780 24 S HN 0.422 nan 8.310 nan 0.000 0.514 25 D N 3.243 123.705 120.400 0.103 0.000 2.520 25 D HA 0.147 4.802 4.640 0.025 0.000 0.243 25 D C -1.355 174.999 176.300 0.091 0.000 1.160 25 D CA -1.301 52.782 54.000 0.138 0.000 0.877 25 D CB 1.000 41.993 40.800 0.320 0.000 1.150 25 D HN 0.074 nan 8.370 nan 0.000 0.494 26 P HA -0.167 nan 4.420 nan 0.000 0.217 26 P C 1.002 178.315 177.300 0.021 0.000 1.151 26 P CA 1.012 64.133 63.100 0.034 0.000 0.849 26 P CB 0.196 31.912 31.700 0.027 0.000 0.787 27 S N -1.064 114.647 115.700 0.019 0.000 2.447 27 S HA -0.131 4.354 4.470 0.025 0.000 0.233 27 S C 0.880 175.450 174.600 -0.049 0.000 1.006 27 S CA 0.575 58.760 58.200 -0.025 0.000 0.957 27 S CB -0.804 62.363 63.200 -0.055 0.000 0.773 27 S HN 0.323 nan 8.310 nan 0.000 0.507 28 Q N -0.158 119.635 119.800 -0.012 0.000 2.481 28 Q HA -0.184 4.171 4.340 0.025 0.000 0.272 28 Q C 0.682 176.622 176.000 -0.100 0.000 1.157 28 Q CA 0.766 56.562 55.803 -0.011 0.000 0.935 28 Q CB -2.570 26.163 28.738 -0.008 0.000 1.338 28 Q HN 0.696 nan 8.270 nan 0.000 0.494 29 S N -1.023 114.506 115.700 -0.285 0.000 2.603 29 S HA 0.155 4.639 4.470 0.025 0.000 0.220 29 S C 0.192 174.453 174.600 -0.565 0.000 0.967 29 S CA 0.234 58.137 58.200 -0.494 0.000 0.920 29 S CB -0.040 62.727 63.200 -0.721 0.000 0.773 29 S HN 0.343 nan 8.310 nan 0.000 0.529 30 F N 1.632 121.576 119.950 -0.011 0.000 2.495 30 F HA 0.661 5.204 4.527 0.026 0.000 0.327 30 F C -0.027 175.752 175.800 -0.035 0.000 1.103 30 F CA -1.426 56.564 58.000 -0.016 0.000 0.949 30 F CB 1.413 40.399 39.000 -0.022 0.000 1.142 30 F HN -0.211 nan 8.300 nan 0.000 0.457 31 K N 2.589 123.077 120.400 0.146 0.000 2.339 31 K HA 0.655 4.990 4.320 0.025 0.000 0.264 31 K C -1.747 174.823 176.600 -0.049 0.000 0.986 31 K CA -0.374 55.916 56.287 0.006 0.000 0.866 31 K CB 1.120 33.614 32.500 -0.009 0.000 1.103 31 K HN 0.485 nan 8.250 nan 0.000 0.441 32 V N 5.511 125.339 119.914 -0.145 0.000 2.483 32 V HA 0.393 4.528 4.120 0.025 0.000 0.295 32 V C -0.967 174.934 176.094 -0.322 0.000 1.035 32 V CA -0.699 61.505 62.300 -0.160 0.000 0.896 32 V CB 0.976 32.724 31.823 -0.124 0.000 0.986 32 V HN 0.635 nan 8.190 nan 0.000 0.447 33 Y N 2.721 122.999 120.300 -0.038 0.000 2.464 33 Y HA 0.637 5.202 4.550 0.025 0.000 0.326 33 Y C 0.496 176.347 175.900 -0.082 0.000 0.969 33 Y CA -0.531 57.547 58.100 -0.037 0.000 1.270 33 Y CB 1.538 39.991 38.460 -0.012 0.000 1.103 33 Y HN 0.686 nan 8.280 nan 0.000 0.491 34 A N 2.880 125.691 122.820 -0.015 0.000 2.316 34 A HA 0.509 4.844 4.320 0.025 0.000 0.311 34 A C 0.353 177.906 177.584 -0.052 0.000 1.339 34 A CA -0.486 51.497 52.037 -0.090 0.000 0.960 34 A CB -0.329 18.541 19.000 -0.217 0.000 1.152 34 A HN 0.634 nan 8.150 nan 0.000 0.547 35 T N 0.762 115.300 114.554 -0.026 0.000 2.907 35 T HA 0.736 5.101 4.350 0.025 0.000 0.284 35 T C -0.388 174.295 174.700 -0.028 0.000 1.004 35 T CA -0.504 61.592 62.100 -0.006 0.000 1.063 35 T CB 0.608 69.485 68.868 0.016 0.000 0.992 35 T HN 0.543 nan 8.240 nan 0.000 0.483 36 L N 1.038 122.253 121.223 -0.014 0.000 2.424 36 L HA 0.680 5.035 4.340 0.025 0.000 0.258 36 L C 1.229 178.103 176.870 0.007 0.000 0.995 36 L CA -1.359 53.472 54.840 -0.016 0.000 0.821 36 L CB 1.664 43.702 42.059 -0.035 0.000 1.383 36 L HN 0.633 nan 8.230 nan 0.000 0.410 37 R N 0.163 120.670 120.500 0.012 0.000 2.092 37 R HA 0.081 4.436 4.340 0.025 0.000 0.231 37 R C -0.391 175.923 176.300 0.022 0.000 1.119 37 R CA 1.491 57.604 56.100 0.021 0.000 0.970 37 R CB 0.103 30.418 30.300 0.025 0.000 0.864 37 R HN 0.721 nan 8.270 nan 0.000 0.440 38 D N 0.199 120.610 120.400 0.018 0.000 2.481 38 D HA 0.139 4.794 4.640 0.025 0.000 0.246 38 D C 0.475 176.787 176.300 0.021 0.000 1.109 38 D CA -0.321 53.691 54.000 0.020 0.000 0.845 38 D CB 1.734 42.545 40.800 0.018 0.000 1.160 38 D HN 0.064 nan 8.370 nan 0.000 0.534 39 L N 2.003 123.245 121.223 0.032 0.000 2.265 39 L HA -0.185 4.170 4.340 0.025 0.000 0.215 39 L C 2.337 179.237 176.870 0.049 0.000 1.117 39 L CA 1.071 55.939 54.840 0.046 0.000 0.782 39 L CB -0.238 41.858 42.059 0.062 0.000 0.914 39 L HN 0.300 nan 8.230 nan 0.000 0.441 40 K N -0.323 120.098 120.400 0.036 0.000 2.574 40 K HA -0.088 4.247 4.320 0.025 0.000 0.193 40 K C 1.242 177.856 176.600 0.024 0.000 1.035 40 K CA 1.410 57.716 56.287 0.032 0.000 0.982 40 K CB -0.489 32.024 32.500 0.021 0.000 0.795 40 K HN 0.347 nan 8.250 nan 0.000 0.491 41 T N -1.973 112.591 114.554 0.017 0.000 3.085 41 T HA 0.013 4.378 4.350 0.025 0.000 0.264 41 T C 1.593 176.285 174.700 -0.015 0.000 1.019 41 T CA -0.357 61.740 62.100 -0.003 0.000 0.910 41 T CB 0.240 69.098 68.868 -0.016 0.000 1.059 41 T HN 0.447 nan 8.240 nan 0.000 0.542 42 Q N 1.040 120.848 119.800 0.013 0.000 2.436 42 Q HA 0.128 4.483 4.340 0.025 0.000 0.209 42 Q C 2.205 178.232 176.000 0.044 0.000 0.965 42 Q CA 1.020 56.807 55.803 -0.027 0.000 0.910 42 Q CB -0.905 27.875 28.738 0.070 0.000 0.980 42 Q HN 0.488 nan 8.270 nan 0.000 0.491 43 G N 3.058 111.920 108.800 0.103 0.000 2.599 43 G HA2 -0.347 3.628 3.960 0.025 0.000 0.219 43 G HA3 -0.347 3.628 3.960 0.025 0.000 0.219 43 G C 1.608 176.557 174.900 0.082 0.000 1.193 43 G CA 1.239 46.416 45.100 0.129 0.000 0.778 43 G HN 0.428 nan 8.290 nan 0.000 0.589 44 R N 0.161 120.659 120.500 -0.003 0.000 2.152 44 R HA 0.037 4.392 4.340 0.025 0.000 0.232 44 R C 2.527 178.765 176.300 -0.104 0.000 1.117 44 R CA 1.204 57.277 56.100 -0.045 0.000 0.981 44 R CB -0.800 29.459 30.300 -0.069 0.000 0.870 44 R HN 0.467 nan 8.270 nan 0.000 0.451 45 L N -0.003 121.112 121.223 -0.180 0.000 2.056 45 L HA -0.040 4.315 4.340 0.025 0.000 0.207 45 L C 1.966 178.672 176.870 -0.273 0.000 1.078 45 L CA 1.571 56.218 54.840 -0.322 0.000 0.749 45 L CB -0.349 41.405 42.059 -0.507 0.000 0.901 45 L HN 0.104 nan 8.230 nan 0.000 0.433 46 W N 0.444 121.710 121.300 -0.056 0.000 2.409 46 W HA -0.135 4.541 4.660 0.027 0.000 0.299 46 W C 2.641 179.134 176.519 -0.044 0.000 1.203 46 W CA 0.976 58.294 57.345 -0.045 0.000 1.298 46 W CB -0.136 29.303 29.460 -0.034 0.000 1.127 46 W HN 0.344 nan 8.180 nan 0.000 0.528 47 E N 0.869 121.181 120.200 0.187 0.000 2.110 47 E HA -0.208 4.157 4.350 0.025 0.000 0.193 47 E C 2.175 178.805 176.600 0.050 0.000 0.988 47 E CA 1.582 58.039 56.400 0.095 0.000 0.804 47 E CB -0.383 29.349 29.700 0.054 0.000 0.745 47 E HN 0.135 nan 8.360 nan 0.000 0.458 48 A N 1.283 124.105 122.820 0.003 0.000 1.930 48 A HA 0.039 4.374 4.320 0.025 0.000 0.217 48 A C 2.431 180.007 177.584 -0.013 0.000 1.175 48 A CA 1.547 53.560 52.037 -0.040 0.000 0.627 48 A CB -0.686 18.231 19.000 -0.138 0.000 0.815 48 A HN 0.450 nan 8.150 nan 0.000 0.443 49 A N -0.414 122.418 122.820 0.020 0.000 2.014 49 A HA -0.040 4.295 4.320 0.025 0.000 0.218 49 A C 2.131 179.770 177.584 0.093 0.000 1.163 49 A CA 1.731 53.805 52.037 0.061 0.000 0.652 49 A CB -0.337 18.745 19.000 0.136 0.000 0.808 49 A HN 0.500 nan 8.150 nan 0.000 0.449 50 R N -0.140 120.419 120.500 0.098 0.000 2.100 50 R HA 0.163 4.518 4.340 0.025 0.000 0.220 50 R C 2.085 178.409 176.300 0.040 0.000 1.091 50 R CA 1.502 57.643 56.100 0.068 0.000 0.986 50 R CB -0.575 29.762 30.300 0.061 0.000 0.888 50 R HN 0.308 nan 8.270 nan 0.000 0.444 51 A N 0.589 123.429 122.820 0.033 0.000 1.933 51 A HA -0.061 4.273 4.320 0.025 0.000 0.218 51 A C 1.901 179.495 177.584 0.018 0.000 1.175 51 A CA 1.291 53.341 52.037 0.020 0.000 0.628 51 A CB -0.436 18.573 19.000 0.014 0.000 0.814 51 A HN 0.365 nan 8.150 nan 0.000 0.444 52 L N -1.388 119.846 121.223 0.018 0.000 2.592 52 L HA 0.290 4.645 4.340 0.025 0.000 0.227 52 L C 1.198 178.081 176.870 0.021 0.000 1.127 52 L CA 0.242 55.092 54.840 0.016 0.000 0.884 52 L CB -0.309 41.755 42.059 0.009 0.000 1.065 52 L HN 0.504 nan 8.230 nan 0.000 0.457 53 A N -0.374 122.462 122.820 0.027 0.000 2.519 53 A HA -0.222 4.112 4.320 0.025 0.000 0.297 53 A C 0.468 178.072 177.584 0.033 0.000 1.472 53 A CA 0.181 52.235 52.037 0.028 0.000 0.739 53 A CB -2.659 16.352 19.000 0.020 0.000 1.096 53 A HN 0.429 nan 8.150 nan 0.000 0.414 54 C N 1.523 120.850 119.300 0.045 0.000 2.648 54 C HA 0.456 4.931 4.460 0.025 0.000 0.415 54 C C -1.106 173.914 174.990 0.049 0.000 1.366 54 C CA -0.493 58.554 59.018 0.048 0.000 1.756 54 C CB -0.190 27.586 27.740 0.060 0.000 2.549 54 C HN 0.698 nan 8.230 nan 0.000 0.597 55 P HA 0.182 nan 4.420 nan 0.000 0.268 55 P C -2.440 174.881 177.300 0.034 0.000 1.205 55 P CA -0.769 62.348 63.100 0.028 0.000 0.771 55 P CB -0.241 31.472 31.700 0.021 0.000 0.858 56 P HA 0.052 nan 4.420 nan 0.000 0.264 56 P C 0.998 178.311 177.300 0.022 0.000 1.183 56 P CA 1.233 64.346 63.100 0.022 0.000 0.763 56 P CB 0.089 31.788 31.700 -0.002 0.000 0.807 57 G N 2.202 111.022 108.800 0.032 0.000 2.176 57 G HA2 -0.283 3.692 3.960 0.025 0.000 0.253 57 G HA3 -0.283 3.692 3.960 0.025 0.000 0.253 57 G C 0.936 175.832 174.900 -0.006 0.000 0.979 57 G CA 0.475 45.584 45.100 0.014 0.000 0.641 57 G HN 0.648 nan 8.290 nan 0.000 0.530 58 S N -1.497 114.210 115.700 0.012 0.000 2.535 58 S HA 0.624 5.109 4.470 0.025 0.000 0.214 58 S C 0.386 174.964 174.600 -0.036 0.000 0.980 58 S CA 0.784 58.982 58.200 -0.004 0.000 0.907 58 S CB 0.603 63.818 63.200 0.025 0.000 0.790 58 S HN 1.231 nan 8.310 nan 0.000 0.510 59 L N 1.993 123.214 121.223 -0.003 0.000 2.491 59 L HA 0.620 4.975 4.340 0.025 0.000 0.267 59 L C -1.655 175.249 176.870 0.056 0.000 0.971 59 L CA -0.147 54.672 54.840 -0.035 0.000 0.857 59 L CB 1.922 43.965 42.059 -0.027 0.000 1.226 59 L HN -0.039 nan 8.230 nan 0.000 0.408 60 E N 2.170 122.320 120.200 -0.082 0.000 2.195 60 E HA 0.503 4.868 4.350 0.025 0.000 0.271 60 E C -0.869 175.760 176.600 0.049 0.000 0.923 60 E CA -0.434 55.992 56.400 0.044 0.000 0.790 60 E CB 2.254 31.928 29.700 -0.044 0.000 1.155 60 E HN 0.478 nan 8.360 nan 0.000 0.402 61 T N 2.448 117.096 114.554 0.156 0.000 2.859 61 T HA 0.677 5.042 4.350 0.025 0.000 0.281 61 T C -0.509 174.274 174.700 0.138 0.000 1.005 61 T CA -0.454 61.695 62.100 0.082 0.000 1.025 61 T CB 0.363 69.297 68.868 0.109 0.000 0.977 61 T HN 0.183 nan 8.240 nan 0.000 0.458 62 L N 3.139 124.422 121.223 0.100 0.000 2.422 62 L HA 0.508 4.863 4.340 0.025 0.000 0.264 62 L C -0.247 176.660 176.870 0.062 0.000 0.984 62 L CA -1.113 53.787 54.840 0.100 0.000 0.819 62 L CB 2.211 44.339 42.059 0.115 0.000 1.330 62 L HN 0.397 nan 8.230 nan 0.000 0.410 63 Q N 3.388 123.223 119.800 0.059 0.000 2.295 63 Q HA 0.399 4.754 4.340 0.025 0.000 0.259 63 Q C -1.637 174.389 176.000 0.042 0.000 0.976 63 Q CA -0.394 55.436 55.803 0.045 0.000 0.923 63 Q CB 1.541 30.306 28.738 0.044 0.000 1.185 63 Q HN 0.454 nan 8.270 nan 0.000 0.410 64 L N 5.152 126.397 121.223 0.037 0.000 2.482 64 L HA 0.412 4.767 4.340 0.025 0.000 0.269 64 L C -1.618 175.273 176.870 0.036 0.000 0.967 64 L CA -0.461 54.404 54.840 0.041 0.000 0.851 64 L CB 1.963 44.049 42.059 0.046 0.000 1.242 64 L HN 0.451 nan 8.230 nan 0.000 0.404 65 D N 3.450 123.872 120.400 0.037 0.000 2.454 65 D HA 0.206 4.861 4.640 0.025 0.000 0.225 65 D C 1.161 177.484 176.300 0.038 0.000 1.081 65 D CA -0.166 53.855 54.000 0.034 0.000 0.864 65 D CB 1.356 42.174 40.800 0.030 0.000 1.040 65 D HN 0.436 nan 8.370 nan 0.000 0.517 66 V N 2.432 122.370 119.914 0.040 0.000 3.383 66 V HA -0.002 4.133 4.120 0.025 0.000 0.272 66 V C 1.522 177.639 176.094 0.038 0.000 1.181 66 V CA 0.915 63.241 62.300 0.044 0.000 1.171 66 V CB -0.686 31.164 31.823 0.044 0.000 0.800 66 V HN 0.366 nan 8.190 nan 0.000 0.515 67 R N 0.486 121.006 120.500 0.034 0.000 2.317 67 R HA 0.222 4.577 4.340 0.025 0.000 0.208 67 R C 0.049 176.364 176.300 0.026 0.000 0.914 67 R CA 0.352 56.470 56.100 0.030 0.000 1.060 67 R CB 0.143 30.460 30.300 0.029 0.000 1.015 67 R HN 0.543 nan 8.270 nan 0.000 0.498 68 D N -0.550 119.866 120.400 0.027 0.000 2.620 68 D HA 0.089 4.743 4.640 0.025 0.000 0.252 68 D C 0.490 176.803 176.300 0.021 0.000 1.207 68 D CA -0.307 53.706 54.000 0.022 0.000 0.884 68 D CB 1.641 42.454 40.800 0.021 0.000 1.262 68 D HN -0.095 nan 8.370 nan 0.000 0.552 69 S N 3.294 119.002 115.700 0.014 0.000 2.402 69 S HA -0.156 4.328 4.470 0.025 0.000 0.229 69 S C 1.582 176.182 174.600 -0.000 0.000 1.021 69 S CA 0.723 58.928 58.200 0.008 0.000 0.974 69 S CB 0.036 63.236 63.200 -0.000 0.000 0.800 69 S HN 0.495 nan 8.310 nan 0.000 0.484 70 K N 1.624 122.025 120.400 0.001 0.000 2.057 70 K HA -0.012 4.322 4.320 0.025 0.000 0.207 70 K C 2.559 179.160 176.600 0.002 0.000 1.049 70 K CA 1.330 57.616 56.287 -0.002 0.000 0.931 70 K CB -0.372 32.129 32.500 0.001 0.000 0.714 70 K HN 0.359 nan 8.250 nan 0.000 0.440 71 S N 0.601 116.309 115.700 0.013 0.000 2.383 71 S HA -0.092 4.393 4.470 0.025 0.000 0.227 71 S C 2.032 176.650 174.600 0.031 0.000 1.026 71 S CA 0.837 59.050 58.200 0.022 0.000 0.981 71 S CB -0.161 63.056 63.200 0.028 0.000 0.818 71 S HN 0.081 nan 8.310 nan 0.000 0.472 72 V N 2.058 121.993 119.914 0.035 0.000 2.343 72 V HA -0.117 4.018 4.120 0.025 0.000 0.247 72 V C 2.895 178.995 176.094 0.010 0.000 1.051 72 V CA 1.799 64.135 62.300 0.060 0.000 1.036 72 V CB -1.287 30.573 31.823 0.062 0.000 0.654 72 V HN 0.623 nan 8.190 nan 0.000 0.451 73 A N -0.191 122.609 122.820 -0.032 0.000 1.898 73 A HA -0.026 4.309 4.320 0.025 0.000 0.216 73 A C 2.405 179.954 177.584 -0.059 0.000 1.181 73 A CA 1.822 53.812 52.037 -0.078 0.000 0.620 73 A CB -0.715 18.247 19.000 -0.065 0.000 0.819 73 A HN 0.548 nan 8.150 nan 0.000 0.442 74 A N -0.181 122.625 122.820 -0.023 0.000 1.930 74 A HA 0.199 4.534 4.320 0.025 0.000 0.217 74 A C 2.441 180.023 177.584 -0.004 0.000 1.175 74 A CA 1.950 53.980 52.037 -0.012 0.000 0.627 74 A CB -0.839 18.162 19.000 0.002 0.000 0.815 74 A HN 0.982 nan 8.150 nan 0.000 0.443 75 A N -0.376 122.454 122.820 0.017 0.000 1.929 75 A HA -0.088 4.247 4.320 0.025 0.000 0.216 75 A C 2.227 179.824 177.584 0.020 0.000 1.176 75 A CA 1.390 53.446 52.037 0.032 0.000 0.628 75 A CB -0.474 18.567 19.000 0.069 0.000 0.816 75 A HN 0.529 nan 8.150 nan 0.000 0.444 76 R N 0.654 121.169 120.500 0.026 0.000 2.120 76 R HA -0.191 4.164 4.340 0.025 0.000 0.234 76 R C 1.597 177.848 176.300 -0.082 0.000 1.123 76 R CA 1.874 57.955 56.100 -0.031 0.000 0.975 76 R CB -0.240 29.835 30.300 -0.376 0.000 0.866 76 R HN 0.759 nan 8.270 nan 0.000 0.446 77 E N -0.672 119.485 120.200 -0.072 0.000 2.435 77 E HA -0.046 4.319 4.350 0.025 0.000 0.195 77 E C 1.747 178.320 176.600 -0.045 0.000 1.029 77 E CA 0.111 56.477 56.400 -0.058 0.000 0.865 77 E CB -0.045 29.629 29.700 -0.043 0.000 0.833 77 E HN 0.141 nan 8.360 nan 0.000 0.510 78 R N 0.978 121.447 120.500 -0.052 0.000 2.276 78 R HA 0.071 4.426 4.340 0.025 0.000 0.203 78 R C 0.097 176.333 176.300 -0.105 0.000 1.017 78 R CA 0.216 56.294 56.100 -0.036 0.000 1.010 78 R CB 0.238 30.538 30.300 0.000 0.000 0.900 78 R HN 0.093 nan 8.270 nan 0.000 0.469 79 V N 3.043 122.807 119.914 -0.252 0.000 2.266 79 V HA -0.083 4.052 4.120 0.025 0.000 0.240 79 V C 1.958 178.014 176.094 -0.062 0.000 1.225 79 V CA 0.640 62.686 62.300 -0.424 0.000 1.237 79 V CB -0.003 31.584 31.823 -0.394 0.000 1.343 79 V HN 0.441 nan 8.190 nan 0.000 0.496 80 T N 1.888 116.492 114.554 0.082 0.000 2.680 80 T HA -0.297 4.068 4.350 0.025 0.000 0.268 80 T C 1.282 176.038 174.700 0.093 0.000 1.033 80 T CA 1.942 64.104 62.100 0.102 0.000 1.152 80 T CB -0.285 68.667 68.868 0.140 0.000 0.859 80 T HN 0.577 nan 8.240 nan 0.000 0.452 81 E N 1.539 121.820 120.200 0.135 0.000 2.510 81 E HA 0.295 4.660 4.350 0.025 0.000 0.202 81 E C 1.478 178.123 176.600 0.074 0.000 1.072 81 E CA 0.514 56.979 56.400 0.109 0.000 0.883 81 E CB -1.145 28.640 29.700 0.143 0.000 0.818 81 E HN 0.774 nan 8.360 nan 0.000 0.548 82 G N 1.860 110.690 108.800 0.051 0.000 2.395 82 G HA2 -0.383 3.592 3.960 0.025 0.000 0.300 82 G HA3 -0.383 3.592 3.960 0.025 0.000 0.300 82 G C 0.034 174.961 174.900 0.046 0.000 0.998 82 G CA 1.060 46.179 45.100 0.031 0.000 1.046 82 G HN 0.403 nan 8.290 nan 0.000 0.513 83 R N -2.299 118.241 120.500 0.067 0.000 3.197 83 R HA 0.439 4.794 4.340 0.025 0.000 0.261 83 R C -2.102 174.270 176.300 0.121 0.000 1.015 83 R CA -0.812 55.342 56.100 0.091 0.000 0.949 83 R CB 0.737 31.085 30.300 0.081 0.000 1.256 83 R HN 0.411 nan 8.270 nan 0.000 0.514 84 V N 3.598 123.597 119.914 0.143 0.000 2.483 84 V HA 0.292 4.427 4.120 0.025 0.000 0.297 84 V C -0.216 175.945 176.094 0.111 0.000 1.027 84 V CA -0.486 61.893 62.300 0.131 0.000 0.855 84 V CB 1.798 33.694 31.823 0.122 0.000 0.995 84 V HN 0.889 nan 8.190 nan 0.000 0.424 85 D N 2.621 123.086 120.400 0.107 0.000 2.277 85 D HA 0.093 4.748 4.640 0.025 0.000 0.209 85 D C 0.168 176.524 176.300 0.093 0.000 0.970 85 D CA 1.139 55.201 54.000 0.103 0.000 0.874 85 D CB 1.355 42.223 40.800 0.114 0.000 0.982 85 D HN 0.321 nan 8.370 nan 0.000 0.504 86 V N 2.252 122.212 119.914 0.077 0.000 2.447 86 V HA 0.233 4.368 4.120 0.025 0.000 0.292 86 V C -0.808 175.279 176.094 -0.013 0.000 1.021 86 V CA -0.855 61.475 62.300 0.050 0.000 0.850 86 V CB 2.379 34.241 31.823 0.066 0.000 1.005 86 V HN -0.033 nan 8.190 nan 0.000 0.426 87 L N 7.086 128.280 121.223 -0.049 0.000 2.287 87 L HA 0.735 5.090 4.340 0.025 0.000 0.287 87 L C -0.578 176.247 176.870 -0.076 0.000 1.022 87 L CA 0.090 54.839 54.840 -0.150 0.000 0.814 87 L CB 1.673 43.588 42.059 -0.240 0.000 1.217 87 L HN 0.416 nan 8.230 nan 0.000 0.420 88 V N 5.098 124.966 119.914 -0.076 0.000 2.334 88 V HA 0.257 4.392 4.120 0.025 0.000 0.281 88 V C -0.276 175.811 176.094 -0.013 0.000 1.016 88 V CA -0.504 61.798 62.300 0.003 0.000 0.832 88 V CB 1.022 32.846 31.823 0.002 0.000 0.999 88 V HN 0.880 nan 8.190 nan 0.000 0.439 89 C N 4.791 124.105 119.300 0.023 0.000 2.192 89 C HA 0.261 4.736 4.460 0.025 0.000 0.337 89 C C 1.561 176.589 174.990 0.062 0.000 1.103 89 C CA -0.241 58.789 59.018 0.019 0.000 1.581 89 C CB -1.130 26.619 27.740 0.016 0.000 2.070 89 C HN 1.007 nan 8.230 nan 0.000 0.485 90 N N 1.732 120.458 118.700 0.044 0.000 2.445 90 N HA 0.149 4.904 4.740 0.025 0.000 0.204 90 N C 0.870 176.413 175.510 0.055 0.000 1.098 90 N CA 0.215 53.302 53.050 0.063 0.000 0.859 90 N CB 0.085 38.576 38.487 0.006 0.000 1.249 90 N HN 0.674 nan 8.380 nan 0.000 0.462 91 A N 0.075 122.916 122.820 0.036 0.000 2.584 91 A HA 0.468 4.802 4.320 0.025 0.000 0.239 91 A C 0.565 178.188 177.584 0.067 0.000 1.043 91 A CA 0.915 52.978 52.037 0.044 0.000 0.756 91 A CB -0.705 18.316 19.000 0.035 0.000 0.963 91 A HN 0.444 nan 8.150 nan 0.000 0.511 92 G N 0.748 109.600 108.800 0.085 0.000 2.667 92 G HA2 0.549 4.524 3.960 0.025 0.000 0.294 92 G HA3 0.549 4.524 3.960 0.025 0.000 0.294 92 G C -1.683 173.298 174.900 0.135 0.000 1.467 92 G CA -0.671 44.499 45.100 0.117 0.000 0.852 92 G HN 0.610 nan 8.290 nan 0.000 0.521 93 L N 0.445 121.763 121.223 0.158 0.000 2.333 93 L HA 0.888 5.243 4.340 0.025 0.000 0.269 93 L C 0.960 177.958 176.870 0.212 0.000 1.010 93 L CA -0.392 54.536 54.840 0.146 0.000 0.818 93 L CB 1.964 44.091 42.059 0.114 0.000 1.306 93 L HN 0.848 nan 8.230 nan 0.000 0.430 94 G N 1.081 109.939 108.800 0.096 0.000 2.552 94 G HA2 0.772 4.747 3.960 0.025 0.000 0.324 94 G HA3 0.772 4.747 3.960 0.025 0.000 0.324 94 G C -1.602 173.313 174.900 0.026 0.000 1.217 94 G CA -0.478 44.606 45.100 -0.028 0.000 0.989 94 G HN 0.487 nan 8.290 nan 0.000 0.490 95 L N 0.427 121.650 121.223 0.000 0.000 2.710 95 L HA 0.388 4.742 4.340 0.025 0.000 0.262 95 L C -1.461 175.437 176.870 0.047 0.000 0.940 95 L CA -0.503 54.366 54.840 0.048 0.000 0.944 95 L CB 1.833 43.951 42.059 0.098 0.000 1.348 95 L HN 0.346 nan 8.230 nan 0.000 0.425 96 L N 3.258 124.513 121.223 0.053 0.000 2.386 96 L HA 0.959 5.314 4.340 0.025 0.000 0.271 96 L C 0.008 176.933 176.870 0.092 0.000 0.993 96 L CA -0.317 54.596 54.840 0.122 0.000 0.819 96 L CB 2.115 44.279 42.059 0.175 0.000 1.294 96 L HN 0.787 nan 8.230 nan 0.000 0.414 97 G N 3.223 111.976 108.800 -0.080 0.000 2.326 97 G HA2 0.041 4.016 3.960 0.025 0.000 0.413 97 G HA3 0.041 4.016 3.960 0.025 0.000 0.413 97 G C -3.325 171.408 174.900 -0.278 0.000 1.444 97 G CA -1.086 43.681 45.100 -0.556 0.000 1.002 97 G HN 0.285 nan 8.290 nan 0.000 0.649 98 P HA 0.183 nan 4.420 nan 0.000 0.268 98 P C 1.546 178.818 177.300 -0.047 0.000 1.205 98 P CA -0.535 62.554 63.100 -0.019 0.000 0.771 98 P CB 0.778 32.481 31.700 0.006 0.000 0.858 99 L N 2.995 124.187 121.223 -0.051 0.000 2.043 99 L HA -0.224 4.131 4.340 0.025 0.000 0.212 99 L C 2.025 178.880 176.870 -0.025 0.000 1.075 99 L CA 2.064 56.877 54.840 -0.044 0.000 0.752 99 L CB -0.468 41.555 42.059 -0.059 0.000 0.891 99 L HN 0.516 nan 8.230 nan 0.000 0.432 100 E N -0.221 119.969 120.200 -0.017 0.000 2.338 100 E HA -0.159 4.206 4.350 0.025 0.000 0.197 100 E C 1.695 178.297 176.600 0.003 0.000 1.007 100 E CA 1.110 57.509 56.400 -0.003 0.000 0.849 100 E CB -0.212 29.492 29.700 0.007 0.000 0.774 100 E HN 0.506 nan 8.360 nan 0.000 0.506 101 A N 0.770 123.587 122.820 -0.004 0.000 2.238 101 A HA 0.179 4.514 4.320 0.025 0.000 0.210 101 A C 0.703 178.287 177.584 0.001 0.000 1.179 101 A CA -0.201 51.837 52.037 0.002 0.000 0.827 101 A CB 0.078 19.070 19.000 -0.012 0.000 0.856 101 A HN 0.052 nan 8.150 nan 0.000 0.488 102 L N 0.801 122.021 121.223 -0.005 0.000 2.319 102 L HA 0.457 4.812 4.340 0.025 0.000 0.280 102 L C 1.084 177.960 176.870 0.011 0.000 1.099 102 L CA -0.447 54.396 54.840 0.005 0.000 0.828 102 L CB 0.178 42.239 42.059 0.003 0.000 1.150 102 L HN 0.213 nan 8.230 nan 0.000 0.442 103 G N 1.816 110.627 108.800 0.018 0.000 2.491 103 G HA2 0.087 4.062 3.960 0.025 0.000 0.242 103 G HA3 0.087 4.062 3.960 0.025 0.000 0.242 103 G C 0.765 175.675 174.900 0.017 0.000 1.266 103 G CA -0.335 44.776 45.100 0.019 0.000 0.844 103 G HN 0.821 nan 8.290 nan 0.000 0.571 104 E N 0.599 120.808 120.200 0.014 0.000 2.077 104 E HA -0.181 4.184 4.350 0.025 0.000 0.193 104 E C 1.860 178.470 176.600 0.017 0.000 0.989 104 E CA 1.773 58.181 56.400 0.013 0.000 0.800 104 E CB 0.133 29.840 29.700 0.010 0.000 0.746 104 E HN 0.708 nan 8.360 nan 0.000 0.452 105 D N 0.387 120.798 120.400 0.019 0.000 2.144 105 D HA -0.141 4.514 4.640 0.025 0.000 0.200 105 D C 1.801 178.117 176.300 0.027 0.000 0.978 105 D CA 1.203 55.216 54.000 0.022 0.000 0.833 105 D CB -0.257 40.556 40.800 0.022 0.000 0.961 105 D HN 0.202 nan 8.370 nan 0.000 0.470 106 A N 0.748 123.585 122.820 0.029 0.000 1.877 106 A HA -0.120 4.215 4.320 0.025 0.000 0.216 106 A C 2.397 180.003 177.584 0.037 0.000 1.186 106 A CA 1.217 53.275 52.037 0.035 0.000 0.620 106 A CB -0.931 18.090 19.000 0.035 0.000 0.822 106 A HN 0.170 nan 8.150 nan 0.000 0.443 107 V N -0.116 119.816 119.914 0.030 0.000 2.295 107 V HA -0.257 3.878 4.120 0.025 0.000 0.246 107 V C 3.054 179.166 176.094 0.030 0.000 1.049 107 V CA 2.014 64.332 62.300 0.030 0.000 1.024 107 V CB -1.199 30.635 31.823 0.018 0.000 0.648 107 V HN 0.616 nan 8.190 nan 0.000 0.447 108 A N -0.788 122.047 122.820 0.025 0.000 1.972 108 A HA -0.186 4.149 4.320 0.025 0.000 0.219 108 A C 2.468 180.069 177.584 0.029 0.000 1.169 108 A CA 2.106 54.157 52.037 0.023 0.000 0.635 108 A CB -0.550 18.461 19.000 0.019 0.000 0.810 108 A HN 0.505 nan 8.150 nan 0.000 0.446 109 S N -0.598 115.123 115.700 0.034 0.000 2.368 109 S HA -0.101 4.384 4.470 0.025 0.000 0.224 109 S C 1.881 176.510 174.600 0.049 0.000 1.029 109 S CA 1.307 59.531 58.200 0.040 0.000 0.988 109 S CB -0.343 62.883 63.200 0.043 0.000 0.838 109 S HN 0.342 nan 8.310 nan 0.000 0.462 110 V N 2.113 122.062 119.914 0.057 0.000 2.407 110 V HA -0.106 4.029 4.120 0.025 0.000 0.248 110 V C 2.190 178.319 176.094 0.059 0.000 1.055 110 V CA 1.238 63.583 62.300 0.074 0.000 1.049 110 V CB -0.494 31.386 31.823 0.096 0.000 0.662 110 V HN 0.378 nan 8.190 nan 0.000 0.455 111 L N 0.178 121.426 121.223 0.042 0.000 2.095 111 L HA -0.101 4.254 4.340 0.025 0.000 0.204 111 L C 2.354 179.241 176.870 0.028 0.000 1.080 111 L CA 2.437 57.295 54.840 0.029 0.000 0.759 111 L CB -1.398 40.673 42.059 0.020 0.000 0.914 111 L HN 0.555 nan 8.230 nan 0.000 0.439 112 D N -0.459 119.959 120.400 0.030 0.000 2.104 112 D HA -0.177 4.478 4.640 0.025 0.000 0.194 112 D C 2.035 178.355 176.300 0.033 0.000 0.994 112 D CA 1.512 55.529 54.000 0.028 0.000 0.830 112 D CB 0.236 41.052 40.800 0.028 0.000 0.959 112 D HN 0.053 nan 8.370 nan 0.000 0.452 113 V N 0.300 120.238 119.914 0.041 0.000 2.302 113 V HA -0.129 4.005 4.120 0.025 0.000 0.243 113 V C 2.119 178.241 176.094 0.046 0.000 1.036 113 V CA 1.762 64.089 62.300 0.045 0.000 1.020 113 V CB -0.758 31.098 31.823 0.055 0.000 0.657 113 V HN 0.250 nan 8.190 nan 0.000 0.453 114 N N 0.136 118.866 118.700 0.049 0.000 2.142 114 N HA -0.104 4.650 4.740 0.025 0.000 0.186 114 N C 1.524 177.049 175.510 0.024 0.000 1.023 114 N CA 1.481 54.556 53.050 0.042 0.000 0.852 114 N CB -0.330 38.181 38.487 0.040 0.000 0.998 114 N HN 0.373 nan 8.380 nan 0.000 0.424 115 V N -0.409 119.517 119.914 0.021 0.000 2.602 115 V HA 0.039 4.174 4.120 0.025 0.000 0.235 115 V C 2.196 178.300 176.094 0.017 0.000 1.087 115 V CA 0.525 62.834 62.300 0.014 0.000 1.117 115 V CB -0.501 31.328 31.823 0.010 0.000 0.820 115 V HN -0.031 nan 8.190 nan 0.000 0.490 116 V N 1.525 121.451 119.914 0.019 0.000 2.626 116 V HA -0.103 4.032 4.120 0.025 0.000 0.252 116 V C 2.584 178.693 176.094 0.025 0.000 1.067 116 V CA 2.036 64.348 62.300 0.019 0.000 1.081 116 V CB -1.436 30.398 31.823 0.018 0.000 0.686 116 V HN 0.607 nan 8.190 nan 0.000 0.468 117 G N -0.151 108.667 108.800 0.030 0.000 2.408 117 G HA2 -0.199 3.776 3.960 0.025 0.000 0.217 117 G HA3 -0.199 3.776 3.960 0.025 0.000 0.217 117 G C 1.671 176.595 174.900 0.040 0.000 1.150 117 G CA 1.401 46.523 45.100 0.037 0.000 0.776 117 G HN 0.465 nan 8.290 nan 0.000 0.542 118 T N 0.700 115.274 114.554 0.034 0.000 2.904 118 T HA -0.044 4.321 4.350 0.025 0.000 0.267 118 T C 2.535 177.256 174.700 0.035 0.000 1.059 118 T CA 0.910 63.030 62.100 0.032 0.000 1.137 118 T CB -0.061 68.820 68.868 0.022 0.000 0.879 118 T HN 0.061 nan 8.240 nan 0.000 0.467 119 V N 1.735 121.665 119.914 0.028 0.000 2.295 119 V HA -0.181 3.954 4.120 0.025 0.000 0.246 119 V C 2.595 178.709 176.094 0.034 0.000 1.049 119 V CA 1.634 63.948 62.300 0.023 0.000 1.024 119 V CB -0.497 31.334 31.823 0.014 0.000 0.648 119 V HN 0.410 nan 8.190 nan 0.000 0.447 120 R N -0.829 119.694 120.500 0.039 0.000 2.105 120 R HA -0.165 4.190 4.340 0.025 0.000 0.239 120 R C 2.294 178.646 176.300 0.087 0.000 1.135 120 R CA 1.467 57.595 56.100 0.045 0.000 0.967 120 R CB -0.398 29.927 30.300 0.042 0.000 0.861 120 R HN 0.357 nan 8.270 nan 0.000 0.442 121 M N 0.487 120.160 119.600 0.122 0.000 2.132 121 M HA -0.104 4.391 4.480 0.025 0.000 0.263 121 M C 2.324 178.783 176.300 0.264 0.000 1.065 121 M CA 1.525 56.964 55.300 0.232 0.000 1.122 121 M CB -0.736 31.940 32.600 0.127 0.000 1.365 121 M HN 0.165 nan 8.290 nan 0.000 0.411 122 L N -0.492 120.810 121.223 0.132 0.000 2.093 122 L HA -0.237 4.118 4.340 0.025 0.000 0.208 122 L C 2.579 179.495 176.870 0.077 0.000 1.085 122 L CA 1.136 56.036 54.840 0.100 0.000 0.755 122 L CB -0.492 41.592 42.059 0.042 0.000 0.904 122 L HN 0.396 nan 8.230 nan 0.000 0.435 123 Q N -0.444 119.384 119.800 0.047 0.000 2.046 123 Q HA -0.182 4.173 4.340 0.025 0.000 0.200 123 Q C 2.410 178.394 176.000 -0.026 0.000 0.975 123 Q CA 1.642 57.447 55.803 0.004 0.000 0.836 123 Q CB -0.259 28.476 28.738 -0.006 0.000 0.896 123 Q HN 0.555 nan 8.270 nan 0.000 0.428 124 A N -0.328 122.465 122.820 -0.044 0.000 2.015 124 A HA -0.103 4.232 4.320 0.025 0.000 0.219 124 A C 1.477 178.822 177.584 -0.398 0.000 1.163 124 A CA 1.099 52.999 52.037 -0.228 0.000 0.646 124 A CB -0.271 18.547 19.000 -0.304 0.000 0.806 124 A HN 0.313 nan 8.150 nan 0.000 0.448 125 F N -1.460 118.479 119.950 -0.020 0.000 2.653 125 F HA 0.272 4.812 4.527 0.022 0.000 0.288 125 F C 1.862 177.651 175.800 -0.017 0.000 1.121 125 F CA -0.064 57.926 58.000 -0.017 0.000 1.384 125 F CB -0.078 38.915 39.000 -0.011 0.000 1.115 125 F HN 0.040 nan 8.300 nan 0.000 0.599 126 L N 0.617 121.915 121.223 0.126 0.000 2.012 126 L HA -0.158 4.197 4.340 0.025 0.000 0.210 126 L C -0.436 176.441 176.870 0.012 0.000 1.073 126 L CA 1.709 56.577 54.840 0.048 0.000 0.748 126 L CB -1.609 40.446 42.059 -0.006 0.000 0.891 126 L HN 0.044 nan 8.230 nan 0.000 0.431 127 P HA -0.265 nan 4.420 nan 0.000 0.214 127 P C 1.225 178.535 177.300 0.017 0.000 1.172 127 P CA 1.866 64.959 63.100 -0.011 0.000 0.925 127 P CB -0.103 31.579 31.700 -0.030 0.000 0.793 128 D N -1.136 119.273 120.400 0.015 0.000 2.123 128 D HA -0.178 4.477 4.640 0.025 0.000 0.196 128 D C 1.833 178.168 176.300 0.058 0.000 0.992 128 D CA 1.402 55.421 54.000 0.032 0.000 0.833 128 D CB -0.355 40.461 40.800 0.026 0.000 0.954 128 D HN 0.118 nan 8.370 nan 0.000 0.455 129 M N -0.004 119.638 119.600 0.071 0.000 2.213 129 M HA -0.153 4.342 4.480 0.025 0.000 0.263 129 M C 2.284 178.632 176.300 0.080 0.000 1.062 129 M CA 1.189 56.534 55.300 0.075 0.000 1.105 129 M CB -0.038 32.607 32.600 0.075 0.000 1.385 129 M HN -0.103 nan 8.290 nan 0.000 0.417 130 K N -0.107 120.343 120.400 0.083 0.000 2.031 130 K HA -0.088 4.247 4.320 0.025 0.000 0.205 130 K C 2.036 178.752 176.600 0.192 0.000 1.049 130 K CA 1.212 57.603 56.287 0.174 0.000 0.939 130 K CB 0.038 32.597 32.500 0.099 0.000 0.717 130 K HN 0.136 nan 8.250 nan 0.000 0.438 131 R N 0.508 121.078 120.500 0.118 0.000 2.082 131 R HA -0.156 4.199 4.340 0.025 0.000 0.234 131 R C 2.233 178.572 176.300 0.065 0.000 1.136 131 R CA 2.056 58.206 56.100 0.085 0.000 0.935 131 R CB -0.269 30.064 30.300 0.054 0.000 0.842 131 R HN 0.186 nan 8.270 nan 0.000 0.430 132 R N 0.296 120.833 120.500 0.060 0.000 2.341 132 R HA -0.029 4.326 4.340 0.025 0.000 0.213 132 R C 0.839 177.168 176.300 0.049 0.000 1.082 132 R CA 1.210 57.340 56.100 0.050 0.000 1.017 132 R CB -0.218 30.113 30.300 0.052 0.000 0.860 132 R HN 0.346 nan 8.270 nan 0.000 0.473 133 G N 0.355 109.193 108.800 0.064 0.000 2.203 133 G HA2 -0.361 3.613 3.960 0.025 0.000 0.263 133 G HA3 -0.361 3.613 3.960 0.025 0.000 0.263 133 G C -0.077 174.846 174.900 0.039 0.000 1.012 133 G CA 0.693 45.824 45.100 0.051 0.000 0.749 133 G HN 0.841 nan 8.290 nan 0.000 0.512 134 S N -1.740 113.989 115.700 0.048 0.000 2.565 134 S HA 0.965 5.450 4.470 0.025 0.000 0.269 134 S C -0.278 174.356 174.600 0.057 0.000 1.153 134 S CA 0.549 58.775 58.200 0.043 0.000 0.835 134 S CB 1.954 65.190 63.200 0.060 0.000 1.122 134 S HN 2.453 nan 8.310 nan 0.000 0.462 135 G N 1.399 110.243 108.800 0.073 0.000 2.321 135 G HA2 0.407 4.382 3.960 0.025 0.000 0.339 135 G HA3 0.407 4.382 3.960 0.025 0.000 0.339 135 G C -1.974 172.998 174.900 0.121 0.000 1.518 135 G CA -1.084 44.071 45.100 0.092 0.000 0.994 135 G HN 0.771 nan 8.290 nan 0.000 0.668 136 R N -0.692 119.881 120.500 0.123 0.000 2.575 136 R HA 0.703 5.058 4.340 0.025 0.000 0.293 136 R C -0.759 175.589 176.300 0.079 0.000 0.983 136 R CA -0.768 55.415 56.100 0.137 0.000 0.887 136 R CB 2.670 33.054 30.300 0.141 0.000 1.184 136 R HN 0.472 nan 8.270 nan 0.000 0.445 137 V N 4.867 124.823 119.914 0.070 0.000 2.540 137 V HA 0.512 4.647 4.120 0.025 0.000 0.302 137 V C -0.545 175.570 176.094 0.034 0.000 1.035 137 V CA -0.776 61.546 62.300 0.036 0.000 0.873 137 V CB 1.800 33.638 31.823 0.025 0.000 0.992 137 V HN 0.543 nan 8.190 nan 0.000 0.428 138 L N 4.893 126.137 121.223 0.035 0.000 2.365 138 L HA 0.773 5.128 4.340 0.025 0.000 0.273 138 L C -0.933 175.965 176.870 0.047 0.000 1.000 138 L CA -0.849 54.005 54.840 0.023 0.000 0.819 138 L CB 2.258 44.358 42.059 0.068 0.000 1.284 138 L HN 0.350 nan 8.230 nan 0.000 0.418 139 V N 0.660 120.569 119.914 -0.008 0.000 2.588 139 V HA 0.328 4.463 4.120 0.025 0.000 0.304 139 V C 0.040 176.129 176.094 -0.008 0.000 1.042 139 V CA -0.636 61.675 62.300 0.019 0.000 0.877 139 V CB 2.065 33.882 31.823 -0.009 0.000 0.996 139 V HN 0.747 nan 8.190 nan 0.000 0.425 140 T N 4.302 118.917 114.554 0.101 0.000 2.799 140 T HA 0.426 4.791 4.350 0.025 0.000 0.296 140 T C 0.726 175.443 174.700 0.028 0.000 0.947 140 T CA 0.496 62.671 62.100 0.125 0.000 1.141 140 T CB 1.019 70.043 68.868 0.259 0.000 0.891 140 T HN 0.959 nan 8.240 nan 0.000 0.533 141 G N 1.475 110.255 108.800 -0.033 0.000 2.782 141 G HA2 0.691 4.666 3.960 0.025 0.000 0.201 141 G HA3 0.691 4.666 3.960 0.025 0.000 0.201 141 G C -0.455 174.443 174.900 -0.003 0.000 1.374 141 G CA -0.543 44.522 45.100 -0.058 0.000 1.039 141 G HN 0.844 nan 8.290 nan 0.000 0.576 142 S N -3.161 112.526 115.700 -0.021 0.000 2.586 142 S HA 0.151 4.636 4.470 0.025 0.000 0.277 142 S C 0.440 175.047 174.600 0.013 0.000 1.131 142 S CA 0.269 58.497 58.200 0.046 0.000 0.848 142 S CB 1.116 64.384 63.200 0.113 0.000 1.091 142 S HN 1.269 nan 8.310 nan 0.000 0.453 143 V N 4.059 123.991 119.914 0.030 0.000 2.594 143 V HA 0.135 4.270 4.120 0.025 0.000 0.253 143 V C 2.091 178.188 176.094 0.004 0.000 1.069 143 V CA 2.930 65.225 62.300 -0.009 0.000 1.082 143 V CB -0.936 30.771 31.823 -0.192 0.000 0.680 143 V HN 1.112 nan 8.190 nan 0.000 0.469 144 G N -0.566 108.280 108.800 0.077 0.000 2.535 144 G HA2 -0.057 3.918 3.960 0.025 0.000 0.218 144 G HA3 -0.057 3.918 3.960 0.025 0.000 0.218 144 G C 1.312 176.275 174.900 0.104 0.000 1.122 144 G CA 0.635 45.835 45.100 0.166 0.000 0.769 144 G HN 0.708 nan 8.290 nan 0.000 0.549 145 G N -0.150 108.580 108.800 -0.117 0.000 2.986 145 G HA2 0.230 4.205 3.960 0.025 0.000 0.213 145 G HA3 0.230 4.205 3.960 0.025 0.000 0.213 145 G C 1.375 175.713 174.900 -0.936 0.000 1.156 145 G CA -0.079 44.783 45.100 -0.397 0.000 0.763 145 G HN 0.407 nan 8.290 nan 0.000 0.547 146 L N -0.279 120.631 121.223 -0.521 0.000 2.609 146 L HA 0.481 4.836 4.340 0.025 0.000 0.230 146 L C 0.750 177.462 176.870 -0.264 0.000 1.087 146 L CA 0.167 54.742 54.840 -0.441 0.000 0.874 146 L CB 0.057 42.035 42.059 -0.134 0.000 1.114 146 L HN 0.284 nan 8.230 nan 0.000 0.488 147 M N -1.694 117.900 119.600 -0.011 0.000 2.465 147 M HA 0.619 5.114 4.480 0.025 0.000 0.284 147 M C -0.607 175.908 176.300 0.357 0.000 1.212 147 M CA -0.600 54.743 55.300 0.073 0.000 0.910 147 M CB 1.678 34.195 32.600 -0.138 0.000 1.725 147 M HN -0.126 nan 8.290 nan 0.000 0.477 148 G N 2.613 111.571 108.800 0.264 0.000 2.415 148 G HA2 0.638 4.613 3.960 0.025 0.000 0.269 148 G HA3 0.638 4.613 3.960 0.025 0.000 0.269 148 G C -1.043 174.034 174.900 0.296 0.000 1.209 148 G CA -0.785 44.438 45.100 0.205 0.000 0.835 148 G HN 0.703 nan 8.290 nan 0.000 0.534 149 L N 3.167 124.506 121.223 0.194 0.000 2.362 149 L HA 0.418 4.773 4.340 0.025 0.000 0.275 149 L C -2.120 174.766 176.870 0.027 0.000 0.998 149 L CA -2.313 52.628 54.840 0.168 0.000 0.820 149 L CB 2.568 44.759 42.059 0.220 0.000 1.270 149 L HN 0.328 nan 8.230 nan 0.000 0.415 150 P HA 0.061 nan 4.420 nan 0.000 0.265 150 P C -0.134 176.968 177.300 -0.331 0.000 1.193 150 P CA 0.206 63.184 63.100 -0.203 0.000 0.765 150 P CB 0.285 31.993 31.700 0.014 0.000 0.823 151 F N 0.427 120.234 119.950 -0.237 0.000 2.840 151 F HA -0.220 4.322 4.527 0.025 0.000 0.310 151 F C 0.685 176.374 175.800 -0.185 0.000 0.688 151 F CA 1.014 58.851 58.000 -0.271 0.000 1.286 151 F CB -2.809 35.985 39.000 -0.343 0.000 1.612 151 F HN 0.383 nan 8.300 nan 0.000 0.335 152 N N -0.438 118.264 118.700 0.002 0.000 2.241 152 N HA 0.087 4.842 4.740 0.025 0.000 0.238 152 N C 0.928 176.501 175.510 0.105 0.000 1.244 152 N CA 0.155 53.273 53.050 0.114 0.000 0.880 152 N CB 0.252 38.860 38.487 0.202 0.000 1.179 152 N HN 0.210 nan 8.380 nan 0.000 0.513 153 D N 0.403 120.806 120.400 0.005 0.000 2.154 153 D HA -0.195 4.460 4.640 0.025 0.000 0.190 153 D C 1.656 177.949 176.300 -0.011 0.000 1.003 153 D CA 1.450 55.428 54.000 -0.037 0.000 0.849 153 D CB -0.114 40.642 40.800 -0.075 0.000 0.942 153 D HN 0.100 nan 8.370 nan 0.000 0.446 154 V N 0.385 120.316 119.914 0.030 0.000 2.548 154 V HA -0.214 3.921 4.120 0.025 0.000 0.249 154 V C 2.184 178.331 176.094 0.089 0.000 1.055 154 V CA 1.027 63.352 62.300 0.041 0.000 1.065 154 V CB -0.741 31.111 31.823 0.048 0.000 0.681 154 V HN 0.134 nan 8.190 nan 0.000 0.462 155 Y N 0.820 121.136 120.300 0.027 0.000 2.114 155 Y HA -0.268 4.318 4.550 0.060 0.000 0.284 155 Y C 2.600 178.550 175.900 0.083 0.000 1.143 155 Y CA 1.771 59.904 58.100 0.055 0.000 1.135 155 Y CB -0.842 37.657 38.460 0.064 0.000 0.980 155 Y HN 0.220 nan 8.280 nan 0.000 0.499 156 C N 0.731 120.037 119.300 0.009 0.000 2.413 156 C HA -0.154 4.321 4.460 0.025 0.000 0.277 156 C C 3.060 178.080 174.990 0.049 0.000 1.265 156 C CA 1.086 60.117 59.018 0.022 0.000 1.752 156 C CB -1.887 25.895 27.740 0.071 0.000 1.998 156 C HN 0.751 nan 8.230 nan 0.000 0.489 157 A N 1.548 124.334 122.820 -0.056 0.000 1.865 157 A HA -0.221 4.114 4.320 0.025 0.000 0.217 157 A C 2.340 179.935 177.584 0.018 0.000 1.191 157 A CA 2.817 54.821 52.037 -0.055 0.000 0.623 157 A CB -1.116 17.847 19.000 -0.060 0.000 0.826 157 A HN 0.721 nan 8.150 nan 0.000 0.444 158 S N -0.901 114.785 115.700 -0.024 0.000 2.399 158 S HA -0.146 4.339 4.470 0.025 0.000 0.231 158 S C 1.820 176.384 174.600 -0.060 0.000 1.022 158 S CA 1.540 59.721 58.200 -0.032 0.000 0.983 158 S CB -0.206 62.975 63.200 -0.031 0.000 0.803 158 S HN 0.355 nan 8.310 nan 0.000 0.480 159 K N 0.716 121.037 120.400 -0.132 0.000 2.167 159 K HA 0.285 4.620 4.320 0.025 0.000 0.203 159 K C 1.529 178.096 176.600 -0.054 0.000 1.052 159 K CA 0.602 56.793 56.287 -0.159 0.000 0.956 159 K CB -0.907 31.400 32.500 -0.321 0.000 0.735 159 K HN 0.466 nan 8.250 nan 0.000 0.451 160 F N 1.078 120.947 119.950 -0.135 0.000 2.146 160 F HA -0.095 4.409 4.527 -0.038 0.000 0.298 160 F C 2.224 177.980 175.800 -0.073 0.000 1.096 160 F CA 1.062 59.008 58.000 -0.091 0.000 1.275 160 F CB -0.709 38.244 39.000 -0.077 0.000 1.008 160 F HN -0.013 nan 8.300 nan 0.000 0.480 161 A N 0.304 123.195 122.820 0.117 0.000 1.873 161 A HA -0.214 4.121 4.320 0.025 0.000 0.218 161 A C 2.299 179.886 177.584 0.004 0.000 1.193 161 A CA 1.766 53.832 52.037 0.047 0.000 0.629 161 A CB -1.239 17.776 19.000 0.026 0.000 0.826 161 A HN 0.382 nan 8.150 nan 0.000 0.447 162 L N -0.635 120.576 121.223 -0.020 0.000 2.081 162 L HA -0.222 4.133 4.340 0.025 0.000 0.212 162 L C 2.746 179.580 176.870 -0.060 0.000 1.080 162 L CA 1.466 56.282 54.840 -0.040 0.000 0.754 162 L CB -0.551 41.477 42.059 -0.052 0.000 0.893 162 L HN 0.462 nan 8.230 nan 0.000 0.433 163 E N -0.130 120.016 120.200 -0.090 0.000 2.047 163 E HA -0.159 4.206 4.350 0.025 0.000 0.191 163 E C 2.134 178.692 176.600 -0.070 0.000 0.987 163 E CA 1.377 57.708 56.400 -0.116 0.000 0.799 163 E CB -0.390 29.190 29.700 -0.200 0.000 0.752 163 E HN 0.528 nan 8.360 nan 0.000 0.449 164 G N 1.852 110.628 108.800 -0.040 0.000 2.421 164 G HA2 -0.251 3.724 3.960 0.025 0.000 0.216 164 G HA3 -0.251 3.724 3.960 0.025 0.000 0.216 164 G C 1.685 176.573 174.900 -0.020 0.000 1.171 164 G CA 0.952 46.041 45.100 -0.018 0.000 0.775 164 G HN 0.246 nan 8.290 nan 0.000 0.543 165 L N 0.619 121.831 121.223 -0.018 0.000 2.013 165 L HA -0.117 4.238 4.340 0.025 0.000 0.212 165 L C 2.711 179.567 176.870 -0.025 0.000 1.073 165 L CA 2.092 56.922 54.840 -0.018 0.000 0.753 165 L CB -0.817 41.234 42.059 -0.013 0.000 0.890 165 L HN 0.263 nan 8.230 nan 0.000 0.432 166 C N -0.545 118.736 119.300 -0.032 0.000 2.466 166 C HA -0.083 4.392 4.460 0.025 0.000 0.278 166 C C 2.653 177.623 174.990 -0.034 0.000 1.288 166 C CA 0.808 59.806 59.018 -0.034 0.000 1.722 166 C CB -0.844 26.869 27.740 -0.044 0.000 2.017 166 C HN 0.680 nan 8.230 nan 0.000 0.488 167 E N 1.114 121.291 120.200 -0.039 0.000 2.110 167 E HA -0.166 4.199 4.350 0.025 0.000 0.193 167 E C 2.146 178.732 176.600 -0.023 0.000 0.988 167 E CA 1.381 57.761 56.400 -0.034 0.000 0.804 167 E CB 0.025 29.702 29.700 -0.038 0.000 0.745 167 E HN 0.548 nan 8.360 nan 0.000 0.458 168 S N 0.534 116.221 115.700 -0.022 0.000 2.348 168 S HA -0.149 4.336 4.470 0.025 0.000 0.221 168 S C 1.944 176.530 174.600 -0.024 0.000 1.033 168 S CA 1.059 59.248 58.200 -0.019 0.000 1.010 168 S CB -0.272 62.918 63.200 -0.018 0.000 0.891 168 S HN 0.249 nan 8.310 nan 0.000 0.442 169 L N 1.297 122.501 121.223 -0.032 0.000 2.046 169 L HA -0.154 4.201 4.340 0.025 0.000 0.208 169 L C 2.796 179.644 176.870 -0.038 0.000 1.077 169 L CA 1.173 55.985 54.840 -0.045 0.000 0.747 169 L CB -0.756 41.275 42.059 -0.047 0.000 0.896 169 L HN 0.321 nan 8.230 nan 0.000 0.432 170 A N -0.187 122.620 122.820 -0.022 0.000 1.917 170 A HA -0.198 4.137 4.320 0.025 0.000 0.219 170 A C 2.332 179.918 177.584 0.004 0.000 1.182 170 A CA 2.149 54.182 52.037 -0.006 0.000 0.633 170 A CB -0.969 18.027 19.000 -0.006 0.000 0.819 170 A HN 0.227 nan 8.150 nan 0.000 0.448 171 V N -0.662 119.252 119.914 0.000 0.000 2.490 171 V HA -0.209 3.925 4.120 0.025 0.000 0.250 171 V C 2.425 178.534 176.094 0.024 0.000 1.061 171 V CA 1.926 64.233 62.300 0.012 0.000 1.064 171 V CB -0.651 31.176 31.823 0.006 0.000 0.670 171 V HN 0.587 nan 8.190 nan 0.000 0.461 172 L N -0.835 120.390 121.223 0.004 0.000 2.209 172 L HA 0.103 4.458 4.340 0.025 0.000 0.207 172 L C 1.963 178.845 176.870 0.020 0.000 1.094 172 L CA 1.614 56.456 54.840 0.004 0.000 0.790 172 L CB -0.273 41.748 42.059 -0.063 0.000 0.932 172 L HN 0.185 nan 8.230 nan 0.000 0.447 173 L N -1.516 119.697 121.223 -0.017 0.000 2.418 173 L HA -0.065 4.290 4.340 0.025 0.000 0.218 173 L C 2.266 179.198 176.870 0.105 0.000 1.125 173 L CA -0.005 54.839 54.840 0.006 0.000 0.835 173 L CB -0.462 41.565 42.059 -0.053 0.000 0.953 173 L HN 0.284 nan 8.230 nan 0.000 0.454 174 L N 1.929 123.204 121.223 0.086 0.000 1.997 174 L HA -0.208 4.147 4.340 0.025 0.000 0.227 174 L C -0.210 176.715 176.870 0.092 0.000 1.087 174 L CA 2.471 57.361 54.840 0.083 0.000 0.797 174 L CB -1.475 40.625 42.059 0.069 0.000 0.902 174 L HN 0.191 nan 8.230 nan 0.000 0.441 175 P HA -0.094 nan 4.420 nan 0.000 0.236 175 P C 1.552 178.866 177.300 0.023 0.000 1.177 175 P CA 0.973 64.106 63.100 0.056 0.000 0.773 175 P CB -0.160 31.556 31.700 0.028 0.000 0.878 176 F N 0.735 120.660 119.950 -0.041 0.000 2.661 176 F HA 0.200 4.745 4.527 0.030 0.000 0.298 176 F C 2.025 177.778 175.800 -0.079 0.000 1.137 176 F CA 1.530 59.500 58.000 -0.049 0.000 1.454 176 F CB -0.488 38.485 39.000 -0.045 0.000 1.103 176 F HN 0.113 nan 8.300 nan 0.000 0.577 177 G N 0.044 108.858 108.800 0.024 0.000 2.199 177 G HA2 -0.264 3.711 3.960 0.025 0.000 0.254 177 G HA3 -0.264 3.711 3.960 0.025 0.000 0.254 177 G C 0.145 174.855 174.900 -0.316 0.000 0.982 177 G CA 0.259 45.293 45.100 -0.110 0.000 0.632 177 G HN 0.381 nan 8.290 nan 0.000 0.529 178 V N 3.283 123.070 119.914 -0.213 0.000 2.407 178 V HA 0.684 4.819 4.120 0.025 0.000 0.278 178 V C 0.048 175.960 176.094 -0.303 0.000 1.037 178 V CA -1.067 61.098 62.300 -0.226 0.000 0.900 178 V CB 0.810 32.604 31.823 -0.047 0.000 0.983 178 V HN 0.337 nan 8.190 nan 0.000 0.459 179 H N 7.184 126.288 119.070 0.057 0.000 2.489 179 H HA 0.462 5.032 4.556 0.024 0.000 0.322 179 H C -0.655 174.692 175.328 0.033 0.000 1.091 179 H CA -0.703 55.373 56.048 0.047 0.000 1.291 179 H CB 2.010 31.804 29.762 0.054 0.000 1.436 179 H HN 0.463 nan 8.280 nan 0.000 0.480 180 L N 2.090 123.391 121.223 0.130 0.000 2.346 180 L HA 0.446 4.801 4.340 0.025 0.000 0.276 180 L C -0.540 176.368 176.870 0.064 0.000 1.006 180 L CA -0.214 54.666 54.840 0.067 0.000 0.817 180 L CB 1.749 43.823 42.059 0.024 0.000 1.272 180 L HN 0.531 nan 8.230 nan 0.000 0.421 181 S N 4.441 120.164 115.700 0.039 0.000 2.536 181 S HA 0.672 5.157 4.470 0.025 0.000 0.271 181 S C -0.856 173.721 174.600 -0.038 0.000 1.134 181 S CA -0.475 57.746 58.200 0.035 0.000 0.897 181 S CB 2.218 65.506 63.200 0.147 0.000 1.094 181 S HN 0.528 nan 8.310 nan 0.000 0.473 182 L N 3.042 124.214 121.223 -0.086 0.000 2.322 182 L HA 0.597 4.951 4.340 0.025 0.000 0.279 182 L C -0.740 176.001 176.870 -0.215 0.000 1.036 182 L CA -0.700 54.049 54.840 -0.151 0.000 0.807 182 L CB 1.001 42.959 42.059 -0.169 0.000 1.226 182 L HN 0.488 nan 8.230 nan 0.000 0.433 183 I N 2.958 123.351 120.570 -0.295 0.000 2.388 183 I HA 0.198 4.383 4.170 0.025 0.000 0.281 183 I C -0.238 175.735 176.117 -0.239 0.000 1.046 183 I CA -0.623 60.449 61.300 -0.380 0.000 1.187 183 I CB 0.932 38.406 38.000 -0.876 0.000 1.351 183 I HN 0.541 nan 8.210 nan 0.000 0.472 184 E N 5.064 125.117 120.200 -0.245 0.000 2.104 184 E HA 0.188 4.553 4.350 0.025 0.000 0.278 184 E C -0.490 176.122 176.600 0.019 0.000 1.127 184 E CA -0.121 56.204 56.400 -0.125 0.000 0.897 184 E CB 1.045 30.633 29.700 -0.188 0.000 1.043 184 E HN 0.415 nan 8.360 nan 0.000 0.410 185 C N 2.713 122.048 119.300 0.059 0.000 2.365 185 C HA 0.665 5.140 4.460 0.025 0.000 0.351 185 C C 1.358 176.433 174.990 0.141 0.000 1.240 185 C CA -0.673 58.413 59.018 0.113 0.000 2.062 185 C CB 0.942 28.754 27.740 0.120 0.000 2.387 185 C HN 0.826 nan 8.230 nan 0.000 0.537 186 G N 2.074 110.990 108.800 0.194 0.000 2.574 186 G HA2 0.614 4.589 3.960 0.025 0.000 0.248 186 G HA3 0.614 4.589 3.960 0.025 0.000 0.248 186 G C -2.693 172.271 174.900 0.106 0.000 1.422 186 G CA -0.592 44.658 45.100 0.251 0.000 1.051 186 G HN 0.572 nan 8.290 nan 0.000 0.560 187 P HA 0.269 nan 4.420 nan 0.000 0.268 187 P C -0.725 176.376 177.300 -0.332 0.000 1.205 187 P CA -0.157 62.759 63.100 -0.306 0.000 0.771 187 P CB 1.218 32.479 31.700 -0.733 0.000 0.858 188 V N 4.075 123.798 119.914 -0.318 0.000 2.349 188 V HA 0.094 4.229 4.120 0.025 0.000 0.284 188 V C 0.511 176.518 176.094 -0.145 0.000 1.014 188 V CA -0.769 61.439 62.300 -0.153 0.000 0.826 188 V CB 0.361 32.174 31.823 -0.016 0.000 1.009 188 V HN 0.678 nan 8.190 nan 0.000 0.431 189 H N 3.843 122.772 119.070 -0.234 0.000 3.211 189 H HA -0.064 4.507 4.556 0.025 0.000 0.246 189 H C -0.391 174.940 175.328 0.006 0.000 0.802 189 H CA 1.155 57.127 56.048 -0.126 0.000 1.421 189 H CB 0.129 29.834 29.762 -0.096 0.000 1.432 189 H HN 0.674 nan 8.280 nan 0.000 0.503 190 T N 5.316 119.909 114.554 0.064 0.000 3.170 190 T HA 0.356 4.721 4.350 0.025 0.000 0.315 190 T C 1.012 175.785 174.700 0.121 0.000 0.967 190 T CA -0.041 62.166 62.100 0.179 0.000 1.024 190 T CB 1.409 70.405 68.868 0.212 0.000 1.018 190 T HN 0.634 nan 8.240 nan 0.000 0.449 191 A N 2.559 125.463 122.820 0.139 0.000 2.019 191 A HA -0.007 4.328 4.320 0.025 0.000 0.219 191 A C 1.671 179.344 177.584 0.148 0.000 1.164 191 A CA 1.286 53.387 52.037 0.106 0.000 0.644 191 A CB -0.542 18.542 19.000 0.140 0.000 0.805 191 A HN 0.726 nan 8.150 nan 0.000 0.449 192 F N 0.159 120.117 119.950 0.014 0.000 2.234 192 F HA -0.003 4.540 4.527 0.025 0.000 0.296 192 F C 2.046 177.821 175.800 -0.043 0.000 1.089 192 F CA 1.289 59.284 58.000 -0.009 0.000 1.343 192 F CB -0.454 38.552 39.000 0.009 0.000 1.040 192 F HN 0.307 nan 8.300 nan 0.000 0.498 193 M N 0.619 120.136 119.600 -0.138 0.000 2.080 193 M HA -0.228 4.267 4.480 0.025 0.000 0.260 193 M C 1.927 177.966 176.300 -0.436 0.000 1.068 193 M CA 2.274 57.387 55.300 -0.313 0.000 1.109 193 M CB -0.892 31.672 32.600 -0.061 0.000 1.342 193 M HN 0.155 nan 8.290 nan 0.000 0.405 194 E N -0.532 119.462 120.200 -0.342 0.000 2.472 194 E HA -0.139 4.226 4.350 0.025 0.000 0.200 194 E C 1.240 177.670 176.600 -0.284 0.000 1.046 194 E CA 0.668 56.842 56.400 -0.377 0.000 0.871 194 E CB 0.174 29.734 29.700 -0.233 0.000 0.806 194 E HN 0.392 nan 8.360 nan 0.000 0.533 195 K N -0.795 119.458 120.400 -0.245 0.000 2.276 195 K HA 0.060 4.395 4.320 0.025 0.000 0.198 195 K C 1.861 178.302 176.600 -0.264 0.000 1.052 195 K CA 0.335 56.523 56.287 -0.166 0.000 0.984 195 K CB -0.051 32.471 32.500 0.038 0.000 0.836 195 K HN 0.026 nan 8.250 nan 0.000 0.490 196 V N 2.516 122.143 119.914 -0.477 0.000 2.490 196 V HA -0.148 3.987 4.120 0.025 0.000 0.250 196 V C 1.116 177.033 176.094 -0.295 0.000 1.061 196 V CA 0.847 62.868 62.300 -0.465 0.000 1.064 196 V CB -1.006 30.456 31.823 -0.603 0.000 0.670 196 V HN 0.188 nan 8.190 nan 0.000 0.461 197 L N 0.697 121.722 121.223 -0.330 0.000 2.315 197 L HA 0.773 5.128 4.340 0.025 0.000 0.283 197 L C 0.372 177.050 176.870 -0.321 0.000 1.089 197 L CA 0.684 55.325 54.840 -0.332 0.000 0.833 197 L CB 0.122 41.931 42.059 -0.416 0.000 1.170 197 L HN 0.052 nan 8.230 nan 0.000 0.442 198 G N 1.508 110.128 108.800 -0.301 0.000 2.823 198 G HA2 0.088 4.063 3.960 0.025 0.000 0.235 198 G HA3 0.088 4.063 3.960 0.025 0.000 0.235 198 G C -0.448 174.381 174.900 -0.118 0.000 3.696 198 G CA -0.676 44.276 45.100 -0.248 0.000 0.652 198 G HN 0.593 nan 8.290 nan 0.000 0.431 199 S N 2.260 117.904 115.700 -0.092 0.000 2.577 199 S HA 0.563 5.048 4.470 0.025 0.000 0.294 199 S C -1.346 173.363 174.600 0.181 0.000 1.161 199 S CA -0.994 57.253 58.200 0.079 0.000 1.143 199 S CB 2.221 65.528 63.200 0.178 0.000 0.991 199 S HN 0.413 nan 8.310 nan 0.000 0.475 200 P HA -0.013 nan 4.420 nan 0.000 0.208 200 P C 1.677 179.224 177.300 0.411 0.000 1.100 200 P CA 0.388 63.736 63.100 0.413 0.000 0.673 200 P CB -0.024 31.826 31.700 0.250 0.000 0.690 201 E N 1.228 121.540 120.200 0.187 0.000 2.108 201 E HA -0.287 4.078 4.350 0.025 0.000 0.203 201 E C 1.580 178.234 176.600 0.090 0.000 1.022 201 E CA 1.891 58.332 56.400 0.068 0.000 0.823 201 E CB -1.305 28.417 29.700 0.037 0.000 0.744 201 E HN 0.477 nan 8.360 nan 0.000 0.456 202 E N 1.537 121.809 120.200 0.120 0.000 2.085 202 E HA -0.143 4.222 4.350 0.025 0.000 0.194 202 E C 2.342 179.023 176.600 0.135 0.000 0.994 202 E CA 1.561 58.024 56.400 0.105 0.000 0.801 202 E CB -0.680 29.079 29.700 0.098 0.000 0.743 202 E HN 0.302 nan 8.360 nan 0.000 0.453 203 V N 1.491 121.543 119.914 0.229 0.000 2.788 203 V HA -0.087 4.048 4.120 0.025 0.000 0.251 203 V C 2.517 178.792 176.094 0.300 0.000 1.068 203 V CA 0.769 63.230 62.300 0.269 0.000 1.090 203 V CB -0.382 31.666 31.823 0.377 0.000 0.710 203 V HN 0.204 nan 8.190 nan 0.000 0.467 204 L N 0.533 121.899 121.223 0.238 0.000 2.093 204 L HA -0.174 4.181 4.340 0.025 0.000 0.208 204 L C 2.140 178.982 176.870 -0.047 0.000 1.085 204 L CA 2.196 56.975 54.840 -0.102 0.000 0.755 204 L CB -0.202 41.564 42.059 -0.488 0.000 0.904 204 L HN 0.484 nan 8.230 nan 0.000 0.435 205 D N -0.877 119.523 120.400 -0.001 0.000 2.355 205 D HA -0.135 4.520 4.640 0.025 0.000 0.218 205 D C 1.949 178.264 176.300 0.025 0.000 1.004 205 D CA 0.586 54.586 54.000 0.000 0.000 0.880 205 D CB 0.238 41.040 40.800 0.004 0.000 0.911 205 D HN 0.065 nan 8.370 nan 0.000 0.528 206 R N -1.066 119.465 120.500 0.051 0.000 2.437 206 R HA 0.255 4.610 4.340 0.025 0.000 0.257 206 R C -0.177 176.159 176.300 0.060 0.000 0.927 206 R CA 0.134 56.264 56.100 0.050 0.000 1.078 206 R CB 0.801 31.132 30.300 0.052 0.000 1.161 206 R HN 0.044 nan 8.270 nan 0.000 0.529 207 T N -0.666 113.938 114.554 0.083 0.000 2.739 207 T HA 0.127 4.492 4.350 0.025 0.000 0.303 207 T C -1.831 172.938 174.700 0.116 0.000 1.389 207 T CA -0.978 61.187 62.100 0.107 0.000 1.001 207 T CB 1.252 70.208 68.868 0.147 0.000 1.436 207 T HN 0.220 nan 8.240 nan 0.000 0.500 208 D N 1.021 121.507 120.400 0.144 0.000 2.313 208 D HA 0.275 4.930 4.640 0.025 0.000 0.247 208 D C 1.241 177.659 176.300 0.196 0.000 1.094 208 D CA -0.645 53.453 54.000 0.164 0.000 0.925 208 D CB 0.560 41.492 40.800 0.220 0.000 1.188 208 D HN 0.293 nan 8.370 nan 0.000 0.430 209 I N 0.777 121.394 120.570 0.079 0.000 2.567 209 I HA -0.209 3.976 4.170 0.025 0.000 0.257 209 I C 1.248 177.361 176.117 -0.008 0.000 1.184 209 I CA 1.600 62.879 61.300 -0.037 0.000 1.451 209 I CB -0.540 37.307 38.000 -0.255 0.000 1.089 209 I HN 0.493 nan 8.210 nan 0.000 0.441 210 H N -1.779 117.397 119.070 0.177 0.000 2.415 210 H HA 0.064 4.635 4.556 0.024 0.000 0.297 210 H C 2.184 177.662 175.328 0.251 0.000 1.048 210 H CA 1.557 57.713 56.048 0.179 0.000 1.365 210 H CB -0.605 29.212 29.762 0.092 0.000 1.421 210 H HN 0.165 nan 8.280 nan 0.000 0.533 211 T N 0.807 115.582 114.554 0.369 0.000 2.812 211 T HA -0.128 4.237 4.350 0.025 0.000 0.264 211 T C 1.703 176.654 174.700 0.418 0.000 1.042 211 T CA 1.046 63.367 62.100 0.368 0.000 1.140 211 T CB -0.423 68.620 68.868 0.293 0.000 0.870 211 T HN 0.223 nan 8.240 nan 0.000 0.445 212 F N 1.605 121.696 119.950 0.235 0.000 2.091 212 F HA -0.214 4.328 4.527 0.025 0.000 0.299 212 F C 2.390 178.342 175.800 0.252 0.000 1.103 212 F CA 2.037 60.173 58.000 0.226 0.000 1.228 212 F CB -0.441 38.651 39.000 0.154 0.000 0.984 212 F HN 0.269 nan 8.300 nan 0.000 0.477 213 H N 0.161 119.428 119.070 0.328 0.000 2.387 213 H HA -0.069 4.502 4.556 0.025 0.000 0.299 213 H C 2.295 177.736 175.328 0.187 0.000 1.090 213 H CA 1.922 58.086 56.048 0.194 0.000 1.332 213 H CB -0.079 29.768 29.762 0.141 0.000 1.386 213 H HN 0.137 nan 8.280 nan 0.000 0.516 214 R N -0.909 119.748 120.500 0.263 0.000 2.115 214 R HA -0.096 4.259 4.340 0.025 0.000 0.226 214 R C 1.953 178.458 176.300 0.342 0.000 1.100 214 R CA 0.831 57.129 56.100 0.330 0.000 0.980 214 R CB -0.461 30.064 30.300 0.376 0.000 0.875 214 R HN 0.325 nan 8.270 nan 0.000 0.445 215 F N 1.310 121.100 119.950 -0.267 0.000 2.051 215 F HA -0.274 4.269 4.527 0.026 0.000 0.296 215 F C 2.277 177.834 175.800 -0.405 0.000 1.122 215 F CA 1.106 58.562 58.000 -0.907 0.000 1.201 215 F CB -1.149 37.298 39.000 -0.922 0.000 0.978 215 F HN -0.045 nan 8.300 nan 0.000 0.472 216 Y N 1.310 121.285 120.300 -0.543 0.000 2.069 216 Y HA -0.339 4.226 4.550 0.025 0.000 0.278 216 Y C 2.692 178.388 175.900 -0.340 0.000 1.175 216 Y CA 2.657 60.436 58.100 -0.535 0.000 1.134 216 Y CB -1.063 37.129 38.460 -0.447 0.000 0.965 216 Y HN 0.286 nan 8.280 nan 0.000 0.498 217 Q N -1.494 118.374 119.800 0.113 0.000 2.152 217 Q HA -0.293 4.062 4.340 0.025 0.000 0.206 217 Q C 2.153 178.174 176.000 0.036 0.000 0.985 217 Q CA 2.133 58.018 55.803 0.136 0.000 0.863 217 Q CB -0.502 28.378 28.738 0.237 0.000 0.904 217 Q HN 0.779 nan 8.270 nan 0.000 0.422 218 Y N 0.240 120.520 120.300 -0.034 0.000 2.286 218 Y HA -0.100 4.467 4.550 0.028 0.000 0.293 218 Y C 1.697 177.480 175.900 -0.194 0.000 1.124 218 Y CA 0.880 58.941 58.100 -0.064 0.000 1.178 218 Y CB -0.100 38.455 38.460 0.158 0.000 1.010 218 Y HN 0.008 nan 8.280 nan 0.000 0.536 219 L N 0.117 121.043 121.223 -0.495 0.000 2.017 219 L HA -0.215 4.140 4.340 0.025 0.000 0.208 219 L C 2.850 179.338 176.870 -0.638 0.000 1.073 219 L CA 1.255 55.684 54.840 -0.685 0.000 0.745 219 L CB -1.103 40.481 42.059 -0.792 0.000 0.894 219 L HN 0.372 nan 8.230 nan 0.000 0.432 220 A N -0.312 122.151 122.820 -0.595 0.000 1.908 220 A HA -0.325 4.010 4.320 0.025 0.000 0.218 220 A C 2.128 179.518 177.584 -0.324 0.000 1.181 220 A CA 2.250 54.014 52.037 -0.454 0.000 0.627 220 A CB -0.904 17.881 19.000 -0.359 0.000 0.818 220 A HN 0.575 nan 8.150 nan 0.000 0.445 221 H N 0.732 119.560 119.070 -0.403 0.000 2.357 221 H HA -0.070 4.500 4.556 0.023 0.000 0.301 221 H C 2.268 177.373 175.328 -0.371 0.000 1.082 221 H CA 2.079 57.922 56.048 -0.342 0.000 1.342 221 H CB -0.162 29.389 29.762 -0.351 0.000 1.389 221 H HN 0.484 nan 8.280 nan 0.000 0.511 222 S N 0.642 115.920 115.700 -0.703 0.000 2.368 222 S HA -0.157 4.327 4.470 0.025 0.000 0.225 222 S C 1.977 176.308 174.600 -0.448 0.000 1.030 222 S CA 1.098 58.915 58.200 -0.639 0.000 0.999 222 S CB -0.157 62.593 63.200 -0.750 0.000 0.844 222 S HN 0.412 nan 8.310 nan 0.000 0.459 223 K N 0.748 120.875 120.400 -0.454 0.000 2.034 223 K HA -0.181 4.154 4.320 0.025 0.000 0.214 223 K C 2.635 179.119 176.600 -0.192 0.000 1.051 223 K CA 1.666 57.758 56.287 -0.325 0.000 0.931 223 K CB -0.244 32.067 32.500 -0.314 0.000 0.715 223 K HN 0.233 nan 8.250 nan 0.000 0.446 224 Q N 0.517 120.184 119.800 -0.222 0.000 1.993 224 Q HA -0.128 4.227 4.340 0.025 0.000 0.202 224 Q C 2.309 178.239 176.000 -0.116 0.000 0.984 224 Q CA 1.249 56.961 55.803 -0.152 0.000 0.837 224 Q CB -0.674 27.972 28.738 -0.153 0.000 0.902 224 Q HN 0.130 nan 8.270 nan 0.000 0.423 225 V N 0.785 120.578 119.914 -0.203 0.000 2.317 225 V HA -0.280 3.855 4.120 0.025 0.000 0.251 225 V C 2.158 178.290 176.094 0.063 0.000 1.065 225 V CA 1.864 64.115 62.300 -0.082 0.000 1.049 225 V CB -0.654 31.090 31.823 -0.133 0.000 0.651 225 V HN 0.178 nan 8.190 nan 0.000 0.450 226 F N 0.027 119.883 119.950 -0.157 0.000 2.060 226 F HA -0.062 4.477 4.527 0.021 0.000 0.295 226 F C 2.521 178.257 175.800 -0.107 0.000 1.120 226 F CA 1.516 59.441 58.000 -0.126 0.000 1.205 226 F CB -0.483 38.409 39.000 -0.180 0.000 0.986 226 F HN -0.072 nan 8.300 nan 0.000 0.470 227 R N 1.121 121.668 120.500 0.078 0.000 2.341 227 R HA -0.128 4.227 4.340 0.025 0.000 0.213 227 R C 1.171 177.473 176.300 0.003 0.000 1.082 227 R CA 1.344 57.454 56.100 0.016 0.000 1.017 227 R CB -0.830 29.465 30.300 -0.008 0.000 0.860 227 R HN 0.641 nan 8.270 nan 0.000 0.473 228 E N -3.061 117.134 120.200 -0.009 0.000 2.702 228 E HA 0.177 4.542 4.350 0.025 0.000 0.225 228 E C 0.423 177.003 176.600 -0.034 0.000 0.942 228 E CA 0.364 56.753 56.400 -0.019 0.000 1.210 228 E CB 0.528 30.214 29.700 -0.024 0.000 1.143 228 E HN 0.057 nan 8.360 nan 0.000 0.544 229 A N 0.741 123.536 122.820 -0.043 0.000 2.530 229 A HA 0.625 4.960 4.320 0.025 0.000 0.214 229 A C 0.957 178.488 177.584 -0.089 0.000 1.352 229 A CA 0.332 52.334 52.037 -0.060 0.000 1.035 229 A CB 0.494 19.483 19.000 -0.019 0.000 1.296 229 A HN 0.266 nan 8.150 nan 0.000 0.563 230 A N 0.691 123.416 122.820 -0.158 0.000 2.546 230 A HA 0.427 4.762 4.320 0.025 0.000 0.243 230 A C 0.214 177.748 177.584 -0.083 0.000 1.063 230 A CA 0.406 52.292 52.037 -0.252 0.000 0.757 230 A CB -0.094 18.686 19.000 -0.367 0.000 0.991 230 A HN 0.563 nan 8.150 nan 0.000 0.503 231 Q N 1.268 121.019 119.800 -0.081 0.000 2.222 231 Q HA 0.204 4.559 4.340 0.025 0.000 0.252 231 Q C -0.333 175.642 176.000 -0.043 0.000 0.926 231 Q CA -0.683 55.095 55.803 -0.043 0.000 0.899 231 Q CB 1.099 29.822 28.738 -0.025 0.000 1.250 231 Q HN 0.882 nan 8.270 nan 0.000 0.441 232 N N 3.231 121.887 118.700 -0.073 0.000 2.518 232 N HA 0.047 4.802 4.740 0.025 0.000 0.266 232 N C -1.969 173.450 175.510 -0.151 0.000 1.196 232 N CA -1.147 51.825 53.050 -0.130 0.000 0.947 232 N CB 0.724 39.125 38.487 -0.144 0.000 1.098 232 N HN 0.364 nan 8.380 nan 0.000 0.450 233 P HA -0.112 nan 4.420 nan 0.000 0.222 233 P C 0.607 177.758 177.300 -0.248 0.000 1.147 233 P CA 1.261 64.171 63.100 -0.317 0.000 0.790 233 P CB 0.362 31.639 31.700 -0.705 0.000 0.780 234 E N 0.155 120.210 120.200 -0.242 0.000 2.106 234 E HA -0.164 4.201 4.350 0.025 0.000 0.192 234 E C 2.176 178.738 176.600 -0.062 0.000 0.984 234 E CA 0.984 57.315 56.400 -0.114 0.000 0.806 234 E CB -0.494 29.154 29.700 -0.086 0.000 0.750 234 E HN 0.388 nan 8.360 nan 0.000 0.458 235 E N -0.119 120.043 120.200 -0.063 0.000 2.047 235 E HA -0.140 4.225 4.350 0.025 0.000 0.191 235 E C 1.978 178.584 176.600 0.010 0.000 0.987 235 E CA 0.983 57.368 56.400 -0.026 0.000 0.799 235 E CB 0.182 29.863 29.700 -0.031 0.000 0.752 235 E HN 0.075 nan 8.360 nan 0.000 0.449 236 V N 1.178 121.103 119.914 0.019 0.000 2.307 236 V HA -0.253 3.882 4.120 0.025 0.000 0.245 236 V C 2.402 178.604 176.094 0.180 0.000 1.045 236 V CA 1.767 64.125 62.300 0.096 0.000 1.024 236 V CB -0.684 31.202 31.823 0.106 0.000 0.651 236 V HN 0.375 nan 8.190 nan 0.000 0.449 237 A N -0.318 122.551 122.820 0.082 0.000 1.986 237 A HA -0.278 4.057 4.320 0.025 0.000 0.220 237 A C 2.120 179.754 177.584 0.084 0.000 1.171 237 A CA 2.094 54.153 52.037 0.036 0.000 0.640 237 A CB -0.519 18.438 19.000 -0.072 0.000 0.811 237 A HN 0.526 nan 8.150 nan 0.000 0.451 238 E N -0.330 119.899 120.200 0.049 0.000 2.338 238 E HA -0.057 4.308 4.350 0.025 0.000 0.197 238 E C 1.696 178.314 176.600 0.029 0.000 1.007 238 E CA 1.002 57.417 56.400 0.025 0.000 0.849 238 E CB -0.249 29.456 29.700 0.009 0.000 0.774 238 E HN 0.353 nan 8.360 nan 0.000 0.506 239 V N -0.135 119.816 119.914 0.062 0.000 2.488 239 V HA -0.134 4.001 4.120 0.025 0.000 0.246 239 V C 1.706 177.729 176.094 -0.119 0.000 1.046 239 V CA 1.163 63.446 62.300 -0.028 0.000 1.053 239 V CB -0.570 31.240 31.823 -0.022 0.000 0.679 239 V HN 0.207 nan 8.190 nan 0.000 0.458 240 F N 0.095 119.951 119.950 -0.157 0.000 2.095 240 F HA -0.189 4.352 4.527 0.022 0.000 0.298 240 F C 2.128 177.800 175.800 -0.214 0.000 1.104 240 F CA 1.724 59.614 58.000 -0.185 0.000 1.232 240 F CB -0.646 38.269 39.000 -0.141 0.000 0.987 240 F HN 0.051 nan 8.300 nan 0.000 0.475 241 L N -0.727 120.512 121.223 0.027 0.000 2.083 241 L HA -0.232 4.123 4.340 0.025 0.000 0.209 241 L C 2.381 179.204 176.870 -0.078 0.000 1.083 241 L CA 1.685 56.497 54.840 -0.047 0.000 0.752 241 L CB -0.905 41.129 42.059 -0.042 0.000 0.899 241 L HN 0.105 nan 8.230 nan 0.000 0.433 242 T N -0.854 113.626 114.554 -0.124 0.000 2.746 242 T HA -0.180 4.185 4.350 0.025 0.000 0.267 242 T C 1.924 176.439 174.700 -0.308 0.000 1.039 242 T CA 1.293 63.297 62.100 -0.160 0.000 1.142 242 T CB -0.265 68.519 68.868 -0.141 0.000 0.866 242 T HN 0.463 nan 8.240 nan 0.000 0.444 243 A N 1.095 123.568 122.820 -0.577 0.000 1.873 243 A HA 0.079 4.414 4.320 0.025 0.000 0.215 243 A C 2.268 179.667 177.584 -0.309 0.000 1.186 243 A CA 1.106 52.659 52.037 -0.807 0.000 0.616 243 A CB -0.949 17.405 19.000 -1.077 0.000 0.823 243 A HN 0.479 nan 8.150 nan 0.000 0.442 244 L N -0.967 120.146 121.223 -0.183 0.000 2.187 244 L HA -0.197 4.158 4.340 0.025 0.000 0.213 244 L C 2.559 179.422 176.870 -0.012 0.000 1.100 244 L CA 1.471 56.280 54.840 -0.052 0.000 0.765 244 L CB -0.124 41.929 42.059 -0.009 0.000 0.904 244 L HN 0.365 nan 8.230 nan 0.000 0.437 245 R N -0.527 119.954 120.500 -0.031 0.000 2.206 245 R HA 0.225 4.580 4.340 0.025 0.000 0.198 245 R C 0.890 177.176 176.300 -0.023 0.000 0.986 245 R CA 0.368 56.469 56.100 0.003 0.000 1.029 245 R CB -0.019 30.296 30.300 0.025 0.000 0.966 245 R HN 0.288 nan 8.270 nan 0.000 0.487 246 A N 3.178 125.968 122.820 -0.050 0.000 2.566 246 A HA 0.058 4.392 4.320 0.025 0.000 0.245 246 A C -1.456 176.091 177.584 -0.061 0.000 1.056 246 A CA -0.929 51.093 52.037 -0.024 0.000 0.757 246 A CB 0.103 19.122 19.000 0.032 0.000 0.979 246 A HN 0.051 nan 8.150 nan 0.000 0.508 247 P HA -0.098 nan 4.420 nan 0.000 0.217 247 P C 0.010 177.235 177.300 -0.126 0.000 1.150 247 P CA 1.424 64.487 63.100 -0.062 0.000 0.832 247 P CB 0.137 31.827 31.700 -0.017 0.000 0.787 248 K N 0.309 120.657 120.400 -0.087 0.000 2.624 248 K HA 0.373 4.708 4.320 0.025 0.000 0.200 248 K C -2.630 173.943 176.600 -0.044 0.000 1.036 248 K CA -1.712 54.525 56.287 -0.084 0.000 1.029 248 K CB 1.123 33.618 32.500 -0.008 0.000 1.317 248 K HN 0.074 nan 8.250 nan 0.000 0.555 249 P HA 0.010 nan 4.420 nan 0.000 0.272 249 P C 0.019 177.361 177.300 0.070 0.000 1.223 249 P CA -0.112 63.053 63.100 0.108 0.000 0.784 249 P CB 0.547 32.308 31.700 0.101 0.000 0.923 250 T N -0.621 113.919 114.554 -0.024 0.000 2.874 250 T HA 0.171 4.536 4.350 0.025 0.000 0.281 250 T C 1.051 175.660 174.700 -0.151 0.000 0.994 250 T CA -0.770 61.225 62.100 -0.175 0.000 1.015 250 T CB 0.471 69.115 68.868 -0.373 0.000 1.028 250 T HN 0.214 nan 8.240 nan 0.000 0.523 251 L N -0.060 121.088 121.223 -0.125 0.000 2.127 251 L HA 0.070 4.425 4.340 0.025 0.000 0.211 251 L C 0.989 177.761 176.870 -0.165 0.000 1.089 251 L CA 1.429 56.212 54.840 -0.095 0.000 0.757 251 L CB -0.700 41.312 42.059 -0.078 0.000 0.899 251 L HN 0.875 nan 8.230 nan 0.000 0.434 252 R N -2.362 117.944 120.500 -0.324 0.000 2.668 252 R HA 0.432 4.787 4.340 0.025 0.000 0.272 252 R C -1.827 174.028 176.300 -0.742 0.000 1.019 252 R CA -0.804 55.031 56.100 -0.443 0.000 0.894 252 R CB 0.573 30.581 30.300 -0.486 0.000 1.228 252 R HN -0.084 nan 8.270 nan 0.000 0.460 253 Y N 1.412 121.410 120.300 -0.504 0.000 2.429 253 Y HA 0.505 5.069 4.550 0.023 0.000 0.342 253 Y C -0.775 174.796 175.900 -0.548 0.000 1.004 253 Y CA -0.904 56.959 58.100 -0.394 0.000 1.075 253 Y CB 1.919 40.229 38.460 -0.250 0.000 1.214 253 Y HN 0.435 nan 8.280 nan 0.000 0.455 254 F N 0.506 120.489 119.950 0.055 0.000 2.427 254 F HA 0.254 4.796 4.527 0.024 0.000 0.346 254 F C 1.312 177.143 175.800 0.053 0.000 1.120 254 F CA -0.854 57.169 58.000 0.038 0.000 1.033 254 F CB 1.776 40.787 39.000 0.019 0.000 1.126 254 F HN 0.583 nan 8.300 nan 0.000 0.462 255 T N -2.298 112.367 114.554 0.185 0.000 3.035 255 T HA 0.032 4.396 4.350 0.025 0.000 0.268 255 T C 0.681 175.454 174.700 0.122 0.000 1.109 255 T CA 1.075 63.251 62.100 0.127 0.000 1.119 255 T CB -0.073 68.856 68.868 0.101 0.000 0.900 255 T HN 0.632 nan 8.240 nan 0.000 0.503 256 T N -0.359 114.289 114.554 0.158 0.000 2.762 256 T HA 0.481 4.846 4.350 0.025 0.000 0.301 256 T C -1.070 173.663 174.700 0.055 0.000 1.299 256 T CA -0.609 61.535 62.100 0.074 0.000 1.005 256 T CB 1.997 70.880 68.868 0.025 0.000 1.377 256 T HN 0.037 nan 8.240 nan 0.000 0.504 257 E N -0.081 120.091 120.200 -0.047 0.000 2.562 257 E HA 0.384 4.749 4.350 0.025 0.000 0.214 257 E C 1.826 178.330 176.600 -0.160 0.000 0.979 257 E CA -0.324 56.018 56.400 -0.096 0.000 1.002 257 E CB 0.198 29.843 29.700 -0.091 0.000 1.048 257 E HN 0.422 nan 8.360 nan 0.000 0.488 258 R N 0.122 120.454 120.500 -0.279 0.000 2.103 258 R HA -0.117 4.238 4.340 0.025 0.000 0.242 258 R C 0.471 176.460 176.300 -0.518 0.000 1.142 258 R CA 1.372 57.169 56.100 -0.504 0.000 0.960 258 R CB -0.089 29.690 30.300 -0.869 0.000 0.858 258 R HN 0.197 nan 8.270 nan 0.000 0.439 259 F N -0.452 119.508 119.950 0.016 0.000 2.693 259 F HA 0.140 4.686 4.527 0.032 0.000 0.303 259 F C 1.635 177.433 175.800 -0.004 0.000 1.097 259 F CA -0.072 57.950 58.000 0.036 0.000 1.330 259 F CB -0.027 39.019 39.000 0.077 0.000 1.067 259 F HN -0.055 nan 8.300 nan 0.000 0.565 260 L N 1.279 122.515 121.223 0.022 0.000 2.156 260 L HA -0.075 4.280 4.340 0.025 0.000 0.208 260 L C -0.046 176.803 176.870 -0.034 0.000 1.095 260 L CA 0.929 55.718 54.840 -0.085 0.000 0.770 260 L CB -1.440 40.490 42.059 -0.214 0.000 0.914 260 L HN 0.027 nan 8.230 nan 0.000 0.439 261 P HA -0.201 nan 4.420 nan 0.000 0.216 261 P C 1.952 179.293 177.300 0.068 0.000 1.153 261 P CA 1.391 64.500 63.100 0.015 0.000 0.848 261 P CB 0.151 31.857 31.700 0.010 0.000 0.787 262 L N -0.781 120.519 121.223 0.128 0.000 2.046 262 L HA -0.110 4.245 4.340 0.025 0.000 0.208 262 L C 2.756 179.741 176.870 0.192 0.000 1.077 262 L CA 1.050 56.014 54.840 0.207 0.000 0.747 262 L CB -0.700 41.540 42.059 0.301 0.000 0.896 262 L HN -0.067 nan 8.230 nan 0.000 0.432 263 L N -0.684 120.610 121.223 0.118 0.000 2.131 263 L HA -0.258 4.097 4.340 0.025 0.000 0.210 263 L C 2.746 179.626 176.870 0.017 0.000 1.092 263 L CA 1.162 56.027 54.840 0.042 0.000 0.759 263 L CB -0.207 41.858 42.059 0.010 0.000 0.903 263 L HN 0.253 nan 8.230 nan 0.000 0.435 264 R N 0.175 120.685 120.500 0.016 0.000 2.062 264 R HA -0.202 4.153 4.340 0.025 0.000 0.231 264 R C 2.270 178.591 176.300 0.035 0.000 1.136 264 R CA 1.919 58.023 56.100 0.006 0.000 0.948 264 R CB -0.649 29.647 30.300 -0.007 0.000 0.845 264 R HN 0.386 nan 8.270 nan 0.000 0.430 265 M N -0.183 119.457 119.600 0.068 0.000 2.530 265 M HA -0.164 4.331 4.480 0.025 0.000 0.261 265 M C 1.684 178.052 176.300 0.115 0.000 1.067 265 M CA 1.554 56.909 55.300 0.092 0.000 1.071 265 M CB -0.059 32.612 32.600 0.118 0.000 1.405 265 M HN 0.059 nan 8.290 nan 0.000 0.478 266 R N 0.037 120.593 120.500 0.093 0.000 2.073 266 R HA -0.050 4.305 4.340 0.025 0.000 0.229 266 R C 1.468 177.783 176.300 0.025 0.000 1.120 266 R CA 0.964 57.088 56.100 0.041 0.000 0.967 266 R CB -0.023 30.220 30.300 -0.095 0.000 0.862 266 R HN 0.366 nan 8.270 nan 0.000 0.436 267 L N 0.816 122.048 121.223 0.016 0.000 2.700 267 L HA 0.136 4.490 4.340 0.025 0.000 0.234 267 L C -0.152 176.730 176.870 0.019 0.000 1.156 267 L CA 1.047 55.895 54.840 0.013 0.000 0.946 267 L CB 0.533 42.593 42.059 0.001 0.000 1.216 267 L HN -0.072 nan 8.230 nan 0.000 0.493 268 D N -0.412 120.006 120.400 0.030 0.000 2.339 268 D HA 0.076 4.731 4.640 0.025 0.000 0.217 268 D C -0.183 176.138 176.300 0.035 0.000 1.050 268 D CA 0.481 54.498 54.000 0.028 0.000 0.856 268 D CB 0.335 41.154 40.800 0.032 0.000 0.922 268 D HN 0.189 nan 8.370 nan 0.000 0.518 269 D N -1.187 119.239 120.400 0.042 0.000 2.584 269 D HA 0.139 4.794 4.640 0.025 0.000 0.238 269 D C -2.186 174.142 176.300 0.046 0.000 1.302 269 D CA -1.371 52.657 54.000 0.046 0.000 0.884 269 D CB 1.192 42.029 40.800 0.062 0.000 1.456 269 D HN -0.225 nan 8.370 nan 0.000 0.528 270 P HA -0.122 nan 4.420 nan 0.000 0.221 270 P C 1.348 178.667 177.300 0.032 0.000 1.145 270 P CA 0.860 63.977 63.100 0.028 0.000 0.795 270 P CB 0.220 31.932 31.700 0.020 0.000 0.775 271 S N -1.304 114.417 115.700 0.035 0.000 2.515 271 S HA 0.065 4.550 4.470 0.025 0.000 0.231 271 S C 1.899 176.528 174.600 0.049 0.000 0.987 271 S CA 0.981 59.202 58.200 0.034 0.000 0.936 271 S CB -1.475 61.742 63.200 0.029 0.000 0.766 271 S HN 0.291 nan 8.310 nan 0.000 0.528 272 G N 0.997 109.839 108.800 0.071 0.000 2.212 272 G HA2 -0.397 3.578 3.960 0.025 0.000 0.266 272 G HA3 -0.397 3.578 3.960 0.025 0.000 0.266 272 G C 1.220 176.197 174.900 0.128 0.000 0.978 272 G CA 1.146 46.313 45.100 0.113 0.000 0.632 272 G HN 1.415 nan 8.290 nan 0.000 0.537 273 S N 0.272 116.020 115.700 0.081 0.000 2.399 273 S HA -0.097 4.388 4.470 0.025 0.000 0.231 273 S C 1.942 176.582 174.600 0.067 0.000 1.022 273 S CA 1.732 59.968 58.200 0.060 0.000 0.983 273 S CB -0.235 62.986 63.200 0.035 0.000 0.803 273 S HN 0.451 nan 8.310 nan 0.000 0.480 274 N N 0.763 119.516 118.700 0.087 0.000 2.135 274 N HA 0.019 4.774 4.740 0.025 0.000 0.186 274 N C 1.439 177.011 175.510 0.103 0.000 1.027 274 N CA 1.432 54.532 53.050 0.084 0.000 0.849 274 N CB -0.769 37.771 38.487 0.088 0.000 1.002 274 N HN 0.633 nan 8.380 nan 0.000 0.425 275 Y N 2.068 122.400 120.300 0.053 0.000 2.133 275 Y HA -0.183 4.384 4.550 0.029 0.000 0.287 275 Y C 2.245 178.193 175.900 0.080 0.000 1.134 275 Y CA 1.619 59.760 58.100 0.068 0.000 1.133 275 Y CB -0.639 37.864 38.460 0.072 0.000 0.987 275 Y HN -0.066 nan 8.280 nan 0.000 0.502 276 V N -2.306 117.626 119.914 0.030 0.000 2.380 276 V HA -0.309 3.826 4.120 0.025 0.000 0.251 276 V C 2.003 178.056 176.094 -0.069 0.000 1.063 276 V CA 2.579 64.853 62.300 -0.042 0.000 1.055 276 V CB -1.727 30.136 31.823 0.067 0.000 0.657 276 V HN 0.506 nan 8.190 nan 0.000 0.455 277 T N 0.647 115.183 114.554 -0.030 0.000 2.732 277 T HA 0.041 4.406 4.350 0.025 0.000 0.261 277 T C 2.211 176.913 174.700 0.003 0.000 1.040 277 T CA 1.990 64.094 62.100 0.007 0.000 1.145 277 T CB -0.597 68.279 68.868 0.013 0.000 0.866 277 T HN 0.769 nan 8.240 nan 0.000 0.427 278 A N 1.551 124.340 122.820 -0.051 0.000 1.883 278 A HA -0.141 4.194 4.320 0.025 0.000 0.217 278 A C 2.253 179.773 177.584 -0.108 0.000 1.186 278 A CA 2.160 54.165 52.037 -0.052 0.000 0.624 278 A CB -0.752 18.227 19.000 -0.034 0.000 0.822 278 A HN 0.440 nan 8.150 nan 0.000 0.444 279 M N -0.806 118.622 119.600 -0.287 0.000 2.213 279 M HA -0.146 4.349 4.480 0.025 0.000 0.263 279 M C 1.922 178.147 176.300 -0.125 0.000 1.062 279 M CA 2.109 57.227 55.300 -0.304 0.000 1.105 279 M CB -0.855 31.332 32.600 -0.688 0.000 1.385 279 M HN 0.649 nan 8.290 nan 0.000 0.417 280 H N 0.082 119.116 119.070 -0.060 0.000 2.299 280 H HA -0.069 4.501 4.556 0.023 0.000 0.302 280 H C 2.036 177.466 175.328 0.171 0.000 1.078 280 H CA 1.815 57.970 56.048 0.179 0.000 1.323 280 H CB 0.077 29.940 29.762 0.168 0.000 1.381 280 H HN 0.347 nan 8.280 nan 0.000 0.498 281 R N 0.414 120.995 120.500 0.135 0.000 2.083 281 R HA -0.170 4.185 4.340 0.025 0.000 0.237 281 R C 2.380 178.625 176.300 -0.091 0.000 1.137 281 R CA 1.572 57.710 56.100 0.062 0.000 0.951 281 R CB -0.480 29.862 30.300 0.070 0.000 0.851 281 R HN 0.393 nan 8.270 nan 0.000 0.434 282 E N 0.735 120.860 120.200 -0.124 0.000 2.187 282 E HA -0.168 4.197 4.350 0.025 0.000 0.199 282 E C 1.528 177.817 176.600 -0.519 0.000 1.004 282 E CA 1.572 57.855 56.400 -0.195 0.000 0.813 282 E CB 0.033 29.664 29.700 -0.115 0.000 0.736 282 E HN 0.136 nan 8.360 nan 0.000 0.468 283 V N -0.977 118.519 119.914 -0.697 0.000 3.523 283 V HA 0.223 4.357 4.120 0.025 0.000 0.255 283 V C 0.101 175.554 176.094 -1.068 0.000 1.226 283 V CA 0.509 62.094 62.300 -1.193 0.000 1.092 283 V CB -0.179 30.940 31.823 -1.174 0.000 0.817 283 V HN 0.107 nan 8.190 nan 0.000 0.458 284 F N 0.000 119.762 119.950 -0.313 0.000 2.286 284 F HA 0.000 4.540 4.527 0.022 0.000 0.279 284 F CA 0.000 57.869 58.000 -0.218 0.000 1.383 284 F CB 0.000 38.804 39.000 -0.326 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574