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 2wyv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 4.540 125.769 121.223 0.010 0.000 2.334 2 L HA 0.908 5.247 4.340 -0.001 0.000 0.275 2 L C -0.423 176.456 176.870 0.016 0.000 1.036 2 L CA 0.402 55.251 54.840 0.015 0.000 0.807 2 L CB 2.030 44.100 42.059 0.019 0.000 1.231 2 L HN 0.797 nan 8.230 nan 0.000 0.438 3 T N 1.122 115.687 114.554 0.018 0.000 2.887 3 T HA 0.726 5.076 4.350 -0.001 0.000 0.288 3 T C -0.855 173.859 174.700 0.023 0.000 1.021 3 T CA -0.752 61.358 62.100 0.018 0.000 1.000 3 T CB 1.477 70.353 68.868 0.014 0.000 1.034 3 T HN 0.332 nan 8.240 nan 0.000 0.467 4 V N 2.908 122.836 119.914 0.023 0.000 2.334 4 V HA 0.484 4.604 4.120 -0.001 0.000 0.281 4 V C -0.593 175.511 176.094 0.018 0.000 1.016 4 V CA -0.574 61.739 62.300 0.023 0.000 0.832 4 V CB 1.064 32.903 31.823 0.026 0.000 0.999 4 V HN 1.023 nan 8.190 nan 0.000 0.439 5 D N 5.030 125.442 120.400 0.020 0.000 2.462 5 D HA 0.383 5.023 4.640 -0.001 0.000 0.245 5 D C 0.130 176.447 176.300 0.029 0.000 1.122 5 D CA -0.318 53.693 54.000 0.019 0.000 0.864 5 D CB 1.637 42.446 40.800 0.014 0.000 1.098 5 D HN 0.437 nan 8.370 nan 0.000 0.541 6 L N 2.072 123.317 121.223 0.038 0.000 2.872 6 L HA 0.236 4.576 4.340 -0.001 0.000 0.245 6 L C 0.663 177.553 176.870 0.035 0.000 1.211 6 L CA -0.394 54.487 54.840 0.069 0.000 1.013 6 L CB 0.162 42.297 42.059 0.126 0.000 1.326 6 L HN 0.141 nan 8.230 nan 0.000 0.525 7 S N 0.859 116.566 115.700 0.012 0.000 2.558 7 S HA 0.224 4.694 4.470 -0.001 0.000 0.293 7 S C 1.344 175.929 174.600 -0.026 0.000 1.292 7 S CA 0.942 59.137 58.200 -0.009 0.000 1.063 7 S CB 0.769 63.964 63.200 -0.008 0.000 0.831 7 S HN 0.722 nan 8.310 nan 0.000 0.499 8 G N 2.054 110.823 108.800 -0.051 0.000 2.195 8 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.246 8 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.246 8 G C -0.106 174.718 174.900 -0.127 0.000 0.984 8 G CA -0.122 44.931 45.100 -0.078 0.000 0.633 8 G HN 0.531 nan 8.290 nan 0.000 0.525 9 K N 0.551 120.874 120.400 -0.127 0.000 2.098 9 K HA 0.608 4.927 4.320 -0.001 0.000 0.258 9 K C -0.031 176.390 176.600 -0.298 0.000 0.973 9 K CA -0.451 55.702 56.287 -0.223 0.000 0.898 9 K CB 1.315 33.727 32.500 -0.147 0.000 1.057 9 K HN 0.110 nan 8.250 nan 0.000 0.447 10 K N 1.038 121.183 120.400 -0.425 0.000 2.358 10 K HA 0.554 4.874 4.320 -0.001 0.000 0.260 10 K C -0.772 175.658 176.600 -0.283 0.000 0.956 10 K CA -0.663 55.288 56.287 -0.560 0.000 0.834 10 K CB 2.086 34.164 32.500 -0.704 0.000 1.102 10 K HN 0.691 nan 8.250 nan 0.000 0.431 11 A N 3.038 125.817 122.820 -0.068 0.000 2.386 11 A HA 0.687 5.006 4.320 -0.001 0.000 0.311 11 A C -1.406 176.361 177.584 0.304 0.000 1.068 11 A CA -0.757 51.386 52.037 0.177 0.000 0.743 11 A CB 1.116 20.258 19.000 0.237 0.000 1.258 11 A HN 0.550 nan 8.150 nan 0.000 0.429 12 L N 3.105 124.479 121.223 0.251 0.000 2.343 12 L HA 0.679 5.018 4.340 -0.001 0.000 0.278 12 L C -1.225 175.731 176.870 0.143 0.000 0.996 12 L CA -0.307 54.645 54.840 0.186 0.000 0.831 12 L CB 1.710 43.817 42.059 0.080 0.000 1.232 12 L HN 0.388 nan 8.230 nan 0.000 0.413 13 V N 6.488 126.480 119.914 0.130 0.000 2.347 13 V HA 0.474 4.593 4.120 -0.001 0.000 0.280 13 V C 0.160 176.309 176.094 0.091 0.000 1.021 13 V CA -0.376 61.988 62.300 0.108 0.000 0.847 13 V CB 1.279 33.162 31.823 0.101 0.000 0.990 13 V HN 0.771 nan 8.190 nan 0.000 0.444 14 M N 3.952 123.594 119.600 0.070 0.000 2.149 14 M HA 0.669 5.149 4.480 -0.001 0.000 0.342 14 M C 0.613 176.917 176.300 0.007 0.000 1.068 14 M CA -0.233 55.090 55.300 0.039 0.000 0.991 14 M CB 1.645 34.267 32.600 0.037 0.000 1.596 14 M HN 0.875 nan 8.290 nan 0.000 0.439 15 G N 2.163 110.981 108.800 0.031 0.000 2.798 15 G HA2 0.012 3.971 3.960 -0.001 0.000 0.167 15 G HA3 0.012 3.971 3.960 -0.001 0.000 0.167 15 G C -0.821 174.117 174.900 0.063 0.000 1.082 15 G CA -0.341 44.772 45.100 0.022 0.000 0.905 15 G HN 0.872 nan 8.290 nan 0.000 0.514 16 V N -1.829 118.146 119.914 0.103 0.000 2.483 16 V HA 0.960 5.079 4.120 -0.001 0.000 0.295 16 V C 0.509 176.647 176.094 0.073 0.000 1.035 16 V CA 0.480 62.848 62.300 0.113 0.000 0.896 16 V CB 1.714 33.639 31.823 0.171 0.000 0.986 16 V HN 0.276 nan 8.190 nan 0.000 0.447 17 T N 3.452 118.022 114.554 0.026 0.000 3.176 17 T HA 0.259 4.609 4.350 -0.001 0.000 0.259 17 T C 0.359 175.015 174.700 -0.074 0.000 0.978 17 T CA 0.857 62.947 62.100 -0.016 0.000 1.050 17 T CB 0.100 68.961 68.868 -0.011 0.000 1.136 17 T HN 0.977 nan 8.240 nan 0.000 0.465 18 N N -0.123 118.519 118.700 -0.097 0.000 3.344 18 N HA 0.227 4.966 4.740 -0.001 0.000 0.296 18 N C -0.093 175.252 175.510 -0.275 0.000 1.571 18 N CA -0.714 52.228 53.050 -0.180 0.000 0.844 18 N CB 0.476 38.881 38.487 -0.136 0.000 1.718 18 N HN -0.174 nan 8.380 nan 0.000 0.589 19 Q N -0.832 118.754 119.800 -0.356 0.000 2.437 19 Q HA 0.123 4.463 4.340 -0.001 0.000 0.210 19 Q C 0.762 176.706 176.000 -0.093 0.000 0.972 19 Q CA 0.887 56.422 55.803 -0.447 0.000 0.903 19 Q CB -0.080 28.438 28.738 -0.367 0.000 0.967 19 Q HN 0.410 nan 8.270 nan 0.000 0.486 20 R N -0.357 120.110 120.500 -0.055 0.000 2.297 20 R HA 0.106 4.446 4.340 -0.001 0.000 0.197 20 R C 0.333 176.665 176.300 0.053 0.000 0.943 20 R CA -0.125 55.984 56.100 0.015 0.000 1.038 20 R CB 0.499 30.788 30.300 -0.019 0.000 0.957 20 R HN -0.067 nan 8.270 nan 0.000 0.484 21 S N 1.181 116.918 115.700 0.061 0.000 2.537 21 S HA 0.014 4.483 4.470 -0.001 0.000 0.286 21 S C 1.409 176.093 174.600 0.140 0.000 1.299 21 S CA -0.190 58.065 58.200 0.090 0.000 1.067 21 S CB 0.636 63.895 63.200 0.098 0.000 0.864 21 S HN 0.231 nan 8.310 nan 0.000 0.494 22 L N 3.007 124.288 121.223 0.097 0.000 2.131 22 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 22 L C 2.626 179.549 176.870 0.089 0.000 1.092 22 L CA 1.266 56.160 54.840 0.090 0.000 0.759 22 L CB -1.002 41.100 42.059 0.071 0.000 0.903 22 L HN 0.872 nan 8.230 nan 0.000 0.435 23 G N -0.279 108.578 108.800 0.095 0.000 2.418 23 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.217 23 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.217 23 G C 1.514 176.481 174.900 0.111 0.000 1.158 23 G CA 0.470 45.624 45.100 0.091 0.000 0.771 23 G HN 0.317 nan 8.290 nan 0.000 0.545 24 F N 2.202 122.170 119.950 0.029 0.000 2.171 24 F HA 0.074 4.600 4.527 -0.001 0.000 0.300 24 F C 2.791 178.608 175.800 0.029 0.000 1.090 24 F CA 1.246 59.263 58.000 0.029 0.000 1.293 24 F CB 0.037 39.050 39.000 0.021 0.000 1.013 24 F HN 0.229 nan 8.300 nan 0.000 0.486 25 A N 0.670 123.511 122.820 0.036 0.000 1.902 25 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 25 A C 2.219 179.740 177.584 -0.105 0.000 1.181 25 A CA 1.988 54.006 52.037 -0.032 0.000 0.623 25 A CB -1.088 17.943 19.000 0.053 0.000 0.818 25 A HN 0.498 nan 8.150 nan 0.000 0.443 26 I N -0.452 120.079 120.570 -0.066 0.000 2.233 26 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 26 I C 2.988 179.042 176.117 -0.104 0.000 1.093 26 I CA 0.910 62.174 61.300 -0.061 0.000 1.380 26 I CB -0.442 37.548 38.000 -0.017 0.000 1.067 26 I HN 0.341 nan 8.210 nan 0.000 0.413 27 A N 1.047 123.784 122.820 -0.139 0.000 1.917 27 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 27 A C 2.550 179.988 177.584 -0.243 0.000 1.182 27 A CA 2.134 54.076 52.037 -0.157 0.000 0.633 27 A CB -0.898 18.011 19.000 -0.152 0.000 0.819 27 A HN 0.449 nan 8.150 nan 0.000 0.448 28 A N -0.622 121.941 122.820 -0.429 0.000 1.933 28 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 28 A C 2.105 179.587 177.584 -0.170 0.000 1.175 28 A CA 1.802 53.617 52.037 -0.371 0.000 0.628 28 A CB -0.312 18.412 19.000 -0.460 0.000 0.814 28 A HN 0.387 nan 8.150 nan 0.000 0.444 29 K N -0.255 120.066 120.400 -0.132 0.000 2.103 29 K HA 0.059 4.378 4.320 -0.001 0.000 0.204 29 K C 1.910 178.476 176.600 -0.057 0.000 1.052 29 K CA 0.894 57.138 56.287 -0.072 0.000 0.945 29 K CB -0.594 31.875 32.500 -0.053 0.000 0.722 29 K HN 0.540 nan 8.250 nan 0.000 0.443 30 L N 0.927 122.113 121.223 -0.062 0.000 2.056 30 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 30 L C 2.556 179.419 176.870 -0.012 0.000 1.078 30 L CA 1.112 55.933 54.840 -0.032 0.000 0.749 30 L CB -0.427 41.627 42.059 -0.008 0.000 0.901 30 L HN 0.071 nan 8.230 nan 0.000 0.433 31 K N 0.940 121.322 120.400 -0.030 0.000 1.991 31 K HA -0.271 4.048 4.320 -0.001 0.000 0.212 31 K C 1.990 178.581 176.600 -0.016 0.000 1.049 31 K CA 1.976 58.251 56.287 -0.020 0.000 0.932 31 K CB -0.342 32.136 32.500 -0.037 0.000 0.717 31 K HN 0.247 nan 8.250 nan 0.000 0.441 32 E N -0.674 119.510 120.200 -0.027 0.000 2.147 32 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 32 E C 1.461 178.057 176.600 -0.007 0.000 1.005 32 E CA 1.361 57.752 56.400 -0.016 0.000 0.810 32 E CB -0.290 29.397 29.700 -0.021 0.000 0.736 32 E HN 0.430 nan 8.360 nan 0.000 0.460 33 A N -0.381 122.435 122.820 -0.007 0.000 2.209 33 A HA 0.159 4.479 4.320 -0.001 0.000 0.212 33 A C 1.765 179.356 177.584 0.010 0.000 1.158 33 A CA 1.146 53.184 52.037 0.002 0.000 0.742 33 A CB -0.359 18.640 19.000 -0.001 0.000 0.790 33 A HN 0.556 nan 8.150 nan 0.000 0.472 34 G N -2.644 106.161 108.800 0.008 0.000 2.168 34 G HA2 0.179 4.139 3.960 -0.001 0.000 0.197 34 G HA3 0.179 4.139 3.960 -0.001 0.000 0.197 34 G C 0.344 175.248 174.900 0.006 0.000 0.997 34 G CA 0.126 45.230 45.100 0.007 0.000 0.658 34 G HN 1.467 nan 8.290 nan 0.000 0.513 35 A N -0.155 122.678 122.820 0.021 0.000 2.351 35 A HA 0.670 4.989 4.320 -0.001 0.000 0.257 35 A C 0.395 177.968 177.584 -0.019 0.000 1.087 35 A CA 0.307 52.354 52.037 0.016 0.000 0.798 35 A CB 0.560 19.617 19.000 0.095 0.000 1.033 35 A HN 0.550 nan 8.150 nan 0.000 0.488 36 E N 0.812 120.959 120.200 -0.088 0.000 2.223 36 E HA 0.447 4.797 4.350 -0.001 0.000 0.282 36 E C -0.931 175.642 176.600 -0.044 0.000 1.046 36 E CA 0.163 56.503 56.400 -0.099 0.000 0.857 36 E CB 0.734 30.293 29.700 -0.237 0.000 1.055 36 E HN 0.321 nan 8.360 nan 0.000 0.409 37 V N 3.307 123.282 119.914 0.101 0.000 2.513 37 V HA 0.790 4.910 4.120 -0.001 0.000 0.299 37 V C -0.063 176.218 176.094 0.312 0.000 1.035 37 V CA -0.716 61.698 62.300 0.191 0.000 0.889 37 V CB 1.556 33.446 31.823 0.111 0.000 0.988 37 V HN 0.812 nan 8.190 nan 0.000 0.440 38 A N 4.787 127.830 122.820 0.372 0.000 2.355 38 A HA 0.936 5.256 4.320 -0.001 0.000 0.324 38 A C -1.415 176.297 177.584 0.213 0.000 1.117 38 A CA -0.539 51.661 52.037 0.273 0.000 0.785 38 A CB 1.254 20.418 19.000 0.274 0.000 1.254 38 A HN 0.586 nan 8.150 nan 0.000 0.453 39 L N 1.368 122.704 121.223 0.188 0.000 2.346 39 L HA 0.677 5.016 4.340 -0.001 0.000 0.274 39 L C 0.541 177.532 176.870 0.200 0.000 1.007 39 L CA -0.174 54.776 54.840 0.183 0.000 0.818 39 L CB 1.748 43.920 42.059 0.189 0.000 1.284 39 L HN 0.845 nan 8.230 nan 0.000 0.424 40 S N 1.762 117.550 115.700 0.146 0.000 2.503 40 S HA 0.840 5.309 4.470 -0.001 0.000 0.301 40 S C -0.874 173.785 174.600 0.098 0.000 1.087 40 S CA -0.608 57.636 58.200 0.073 0.000 1.042 40 S CB 1.559 64.745 63.200 -0.024 0.000 1.043 40 S HN 0.448 nan 8.310 nan 0.000 0.489 41 Y N -0.163 120.162 120.300 0.043 0.000 2.570 41 Y HA 0.565 5.114 4.550 -0.001 0.000 0.345 41 Y C 1.243 177.147 175.900 0.007 0.000 1.014 41 Y CA -1.278 56.833 58.100 0.018 0.000 1.063 41 Y CB 1.163 39.628 38.460 0.008 0.000 1.272 41 Y HN 0.670 nan 8.280 nan 0.000 0.477 42 Q N 1.563 121.461 119.800 0.163 0.000 2.079 42 Q HA 0.284 4.624 4.340 -0.001 0.000 0.200 42 Q C -0.201 175.823 176.000 0.041 0.000 0.974 42 Q CA 1.480 57.310 55.803 0.046 0.000 0.840 42 Q CB 0.067 28.822 28.738 0.029 0.000 0.898 42 Q HN 0.902 nan 8.270 nan 0.000 0.430 43 A N -0.798 122.130 122.820 0.179 0.000 2.610 43 A HA 0.300 4.620 4.320 -0.001 0.000 0.291 43 A C -0.321 177.415 177.584 0.253 0.000 1.086 43 A CA -0.451 51.669 52.037 0.139 0.000 0.677 43 A CB 1.040 20.072 19.000 0.053 0.000 1.278 43 A HN 0.147 nan 8.150 nan 0.000 0.414 44 E N 0.139 120.438 120.200 0.164 0.000 2.153 44 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 44 E C 1.878 178.503 176.600 0.043 0.000 0.988 44 E CA 1.668 58.156 56.400 0.147 0.000 0.811 44 E CB -0.091 29.660 29.700 0.084 0.000 0.746 44 E HN 0.585 nan 8.360 nan 0.000 0.466 45 R N -0.066 120.447 120.500 0.022 0.000 2.170 45 R HA -0.145 4.195 4.340 -0.001 0.000 0.242 45 R C 1.142 177.405 176.300 -0.061 0.000 1.145 45 R CA 1.123 57.212 56.100 -0.019 0.000 0.984 45 R CB -0.085 30.208 30.300 -0.012 0.000 0.869 45 R HN 0.218 nan 8.270 nan 0.000 0.455 46 L N 0.311 121.489 121.223 -0.075 0.000 2.592 46 L HA 0.085 4.425 4.340 -0.001 0.000 0.227 46 L C 2.233 178.853 176.870 -0.417 0.000 1.127 46 L CA 0.562 55.299 54.840 -0.172 0.000 0.884 46 L CB -0.644 41.371 42.059 -0.073 0.000 1.065 46 L HN 0.287 nan 8.230 nan 0.000 0.457 47 R N 1.304 121.515 120.500 -0.482 0.000 2.096 47 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 47 R C -0.544 175.534 176.300 -0.369 0.000 1.127 47 R CA 1.494 57.202 56.100 -0.653 0.000 0.968 47 R CB -0.611 29.491 30.300 -0.330 0.000 0.861 47 R HN 0.195 nan 8.270 nan 0.000 0.440 48 P HA -0.114 nan 4.420 nan 0.000 0.216 48 P C 0.608 177.812 177.300 -0.160 0.000 1.153 48 P CA 1.096 64.102 63.100 -0.157 0.000 0.844 48 P CB 0.043 31.676 31.700 -0.113 0.000 0.787 49 E N 0.272 120.367 120.200 -0.175 0.000 2.110 49 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 49 E C 1.913 178.402 176.600 -0.184 0.000 0.988 49 E CA 1.601 57.901 56.400 -0.166 0.000 0.804 49 E CB -1.141 28.468 29.700 -0.151 0.000 0.745 49 E HN 0.047 nan 8.360 nan 0.000 0.458 50 A N 0.726 123.399 122.820 -0.245 0.000 1.898 50 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 50 A C 2.073 179.580 177.584 -0.127 0.000 1.181 50 A CA 1.643 53.557 52.037 -0.206 0.000 0.620 50 A CB -0.582 18.181 19.000 -0.394 0.000 0.819 50 A HN 0.350 nan 8.150 nan 0.000 0.442 51 E N -0.126 119.983 120.200 -0.150 0.000 2.085 51 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 51 E C 2.037 178.597 176.600 -0.066 0.000 0.994 51 E CA 1.490 57.837 56.400 -0.089 0.000 0.801 51 E CB -0.177 29.467 29.700 -0.093 0.000 0.743 51 E HN 0.587 nan 8.360 nan 0.000 0.453 52 K N 0.477 120.824 120.400 -0.089 0.000 2.097 52 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 52 K C 2.160 178.714 176.600 -0.075 0.000 1.049 52 K CA 0.934 57.172 56.287 -0.083 0.000 0.933 52 K CB -0.048 32.387 32.500 -0.108 0.000 0.717 52 K HN 0.113 nan 8.250 nan 0.000 0.442 53 L N -0.015 121.151 121.223 -0.095 0.000 2.072 53 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 53 L C 2.544 179.501 176.870 0.144 0.000 1.079 53 L CA 0.964 55.773 54.840 -0.052 0.000 0.752 53 L CB -0.578 41.429 42.059 -0.086 0.000 0.906 53 L HN 0.187 nan 8.230 nan 0.000 0.436 54 A N -0.480 122.391 122.820 0.086 0.000 1.933 54 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 54 A C 2.316 179.944 177.584 0.074 0.000 1.175 54 A CA 1.495 53.587 52.037 0.090 0.000 0.628 54 A CB -0.391 18.637 19.000 0.045 0.000 0.814 54 A HN 0.347 nan 8.150 nan 0.000 0.444 55 E N 0.220 120.446 120.200 0.043 0.000 2.047 55 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 55 E C 2.275 178.910 176.600 0.057 0.000 0.987 55 E CA 1.246 57.665 56.400 0.032 0.000 0.799 55 E CB -0.363 29.340 29.700 0.005 0.000 0.752 55 E HN 0.474 nan 8.360 nan 0.000 0.449 56 A N 0.945 123.813 122.820 0.080 0.000 2.024 56 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 56 A C 2.289 179.976 177.584 0.171 0.000 1.164 56 A CA 0.987 53.102 52.037 0.130 0.000 0.643 56 A CB -0.536 18.559 19.000 0.159 0.000 0.806 56 A HN 0.280 nan 8.150 nan 0.000 0.451 57 L N -1.303 120.026 121.223 0.176 0.000 2.554 57 L HA 0.146 4.486 4.340 -0.001 0.000 0.226 57 L C 1.622 178.530 176.870 0.063 0.000 1.137 57 L CA 0.478 55.382 54.840 0.107 0.000 0.863 57 L CB -0.356 41.762 42.059 0.099 0.000 0.985 57 L HN 0.575 nan 8.230 nan 0.000 0.451 58 G N 0.427 109.264 108.800 0.061 0.000 2.176 58 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.252 58 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.252 58 G C 0.493 175.415 174.900 0.037 0.000 1.024 58 G CA 0.088 45.212 45.100 0.040 0.000 0.755 58 G HN 0.814 nan 8.290 nan 0.000 0.507 59 G N -2.031 106.796 108.800 0.045 0.000 3.313 59 G HA2 0.612 4.572 3.960 -0.001 0.000 0.659 59 G HA3 0.612 4.572 3.960 -0.001 0.000 0.659 59 G C -0.355 174.578 174.900 0.056 0.000 1.286 59 G CA 0.828 45.953 45.100 0.041 0.000 1.077 59 G HN 2.439 nan 8.290 nan 0.000 0.551 60 A N 1.875 124.728 122.820 0.055 0.000 2.520 60 A HA 0.871 5.190 4.320 -0.001 0.000 0.298 60 A C -0.574 177.028 177.584 0.030 0.000 1.051 60 A CA -0.736 51.344 52.037 0.072 0.000 0.690 60 A CB 1.882 20.940 19.000 0.096 0.000 1.281 60 A HN 2.070 nan 8.150 nan 0.000 0.402 61 L N 1.832 123.068 121.223 0.023 0.000 2.416 61 L HA 0.500 4.839 4.340 -0.001 0.000 0.272 61 L C -0.603 176.151 176.870 -0.193 0.000 1.161 61 L CA 0.401 55.163 54.840 -0.129 0.000 0.845 61 L CB 0.172 42.141 42.059 -0.151 0.000 1.119 61 L HN 0.578 nan 8.230 nan 0.000 0.464 62 L N 5.371 126.403 121.223 -0.318 0.000 2.334 62 L HA 0.547 4.887 4.340 -0.001 0.000 0.276 62 L C -1.064 175.517 176.870 -0.481 0.000 1.014 62 L CA -0.488 54.240 54.840 -0.186 0.000 0.815 62 L CB 1.477 43.557 42.059 0.035 0.000 1.268 62 L HN 0.448 nan 8.230 nan 0.000 0.428 63 F N 0.904 120.813 119.950 -0.067 0.000 2.576 63 F HA 0.544 5.070 4.527 -0.001 0.000 0.313 63 F C 0.013 175.504 175.800 -0.515 0.000 1.078 63 F CA -0.717 57.153 58.000 -0.216 0.000 0.921 63 F CB 1.983 40.845 39.000 -0.230 0.000 1.232 63 F HN 0.317 nan 8.300 nan 0.000 0.459 64 R N 1.829 122.101 120.500 -0.379 0.000 2.346 64 R HA 0.866 5.206 4.340 -0.001 0.000 0.311 64 R C -1.522 174.605 176.300 -0.289 0.000 0.983 64 R CA -0.518 55.182 56.100 -0.667 0.000 0.880 64 R CB 1.164 31.149 30.300 -0.524 0.000 1.100 64 R HN 0.835 nan 8.270 nan 0.000 0.453 65 A N 4.037 126.705 122.820 -0.254 0.000 2.485 65 A HA 0.183 4.502 4.320 -0.001 0.000 0.285 65 A C -1.701 175.836 177.584 -0.078 0.000 1.045 65 A CA -0.825 51.136 52.037 -0.126 0.000 0.792 65 A CB 1.434 20.367 19.000 -0.111 0.000 1.307 65 A HN 0.730 nan 8.150 nan 0.000 0.406 66 D N 2.836 123.207 120.400 -0.048 0.000 2.280 66 D HA 0.285 4.924 4.640 -0.001 0.000 0.243 66 D C 1.430 177.734 176.300 0.005 0.000 1.129 66 D CA 0.149 54.134 54.000 -0.026 0.000 0.848 66 D CB 1.827 42.609 40.800 -0.029 0.000 1.107 66 D HN 0.635 nan 8.370 nan 0.000 0.471 67 V N 1.994 121.923 119.914 0.026 0.000 3.141 67 V HA -0.097 4.023 4.120 -0.001 0.000 0.265 67 V C 1.838 177.986 176.094 0.090 0.000 1.126 67 V CA 1.685 64.026 62.300 0.068 0.000 1.141 67 V CB -1.245 30.635 31.823 0.095 0.000 0.743 67 V HN 0.655 nan 8.190 nan 0.000 0.492 68 T N -2.820 111.771 114.554 0.061 0.000 3.118 68 T HA 0.039 4.388 4.350 -0.001 0.000 0.260 68 T C 0.854 175.585 174.700 0.053 0.000 1.139 68 T CA 0.394 62.533 62.100 0.065 0.000 1.085 68 T CB -0.286 68.603 68.868 0.034 0.000 0.934 68 T HN 0.537 nan 8.240 nan 0.000 0.518 69 Q N 1.652 121.478 119.800 0.043 0.000 2.394 69 Q HA 0.293 4.633 4.340 -0.001 0.000 0.259 69 Q C -0.089 175.938 176.000 0.045 0.000 1.021 69 Q CA -0.407 55.416 55.803 0.034 0.000 0.805 69 Q CB 1.628 30.375 28.738 0.015 0.000 1.226 69 Q HN 0.292 nan 8.270 nan 0.000 0.476 70 D N 1.786 122.218 120.400 0.053 0.000 2.182 70 D HA -0.203 4.436 4.640 -0.001 0.000 0.201 70 D C 1.561 177.885 176.300 0.040 0.000 0.986 70 D CA 1.273 55.307 54.000 0.057 0.000 0.847 70 D CB 0.522 41.356 40.800 0.057 0.000 0.942 70 D HN 0.602 nan 8.370 nan 0.000 0.467 71 E N 1.413 121.630 120.200 0.028 0.000 2.152 71 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 71 E C 1.582 178.191 176.600 0.015 0.000 0.983 71 E CA 0.786 57.197 56.400 0.019 0.000 0.818 71 E CB -0.590 29.118 29.700 0.012 0.000 0.758 71 E HN 0.373 nan 8.360 nan 0.000 0.467 72 E N 0.889 121.096 120.200 0.012 0.000 2.150 72 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 72 E C 2.401 179.004 176.600 0.005 0.000 0.985 72 E CA 0.843 57.241 56.400 -0.003 0.000 0.814 72 E CB -0.121 29.571 29.700 -0.013 0.000 0.752 72 E HN 0.279 nan 8.360 nan 0.000 0.466 73 L N 1.159 122.408 121.223 0.043 0.000 2.056 73 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 73 L C 1.930 178.886 176.870 0.145 0.000 1.078 73 L CA 0.858 55.762 54.840 0.108 0.000 0.749 73 L CB -0.365 41.766 42.059 0.120 0.000 0.901 73 L HN 0.035 nan 8.230 nan 0.000 0.433 74 D N 0.565 121.011 120.400 0.076 0.000 2.097 74 D HA -0.171 4.468 4.640 -0.001 0.000 0.195 74 D C 2.255 178.581 176.300 0.044 0.000 0.989 74 D CA 1.568 55.606 54.000 0.063 0.000 0.827 74 D CB -0.139 40.679 40.800 0.029 0.000 0.966 74 D HN 0.297 nan 8.370 nan 0.000 0.456 75 A N 0.826 123.650 122.820 0.008 0.000 1.902 75 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 75 A C 2.169 179.687 177.584 -0.111 0.000 1.181 75 A CA 1.233 53.253 52.037 -0.028 0.000 0.623 75 A CB -0.799 18.190 19.000 -0.019 0.000 0.818 75 A HN 0.257 nan 8.150 nan 0.000 0.443 76 L N -1.362 119.757 121.223 -0.173 0.000 1.989 76 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 76 L C 2.129 178.629 176.870 -0.617 0.000 1.071 76 L CA 2.201 56.751 54.840 -0.484 0.000 0.749 76 L CB -0.759 41.019 42.059 -0.469 0.000 0.890 76 L HN 0.338 nan 8.230 nan 0.000 0.431 77 F N -0.484 119.310 119.950 -0.260 0.000 2.456 77 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 77 F C 2.372 178.071 175.800 -0.168 0.000 1.104 77 F CA 0.789 58.660 58.000 -0.215 0.000 1.435 77 F CB -0.738 38.181 39.000 -0.136 0.000 1.078 77 F HN 0.211 nan 8.300 nan 0.000 0.546 78 A N 0.169 122.984 122.820 -0.008 0.000 1.929 78 A HA 0.019 4.339 4.320 -0.001 0.000 0.216 78 A C 2.557 180.102 177.584 -0.066 0.000 1.176 78 A CA 1.509 53.536 52.037 -0.017 0.000 0.628 78 A CB -1.461 17.536 19.000 -0.004 0.000 0.816 78 A HN 0.368 nan 8.150 nan 0.000 0.444 79 G N -0.398 108.315 108.800 -0.144 0.000 2.422 79 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 79 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 79 G C 1.487 176.269 174.900 -0.195 0.000 1.146 79 G CA 1.294 46.322 45.100 -0.121 0.000 0.769 79 G HN 0.306 nan 8.290 nan 0.000 0.547 80 V N 0.663 120.312 119.914 -0.442 0.000 2.358 80 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 80 V C 2.693 178.707 176.094 -0.133 0.000 1.047 80 V CA 2.074 64.130 62.300 -0.406 0.000 1.035 80 V CB -0.342 31.189 31.823 -0.486 0.000 0.658 80 V HN 0.348 nan 8.190 nan 0.000 0.452 81 K N -0.038 120.334 120.400 -0.047 0.000 2.057 81 K HA -0.259 4.060 4.320 -0.001 0.000 0.207 81 K C 2.197 178.818 176.600 0.036 0.000 1.049 81 K CA 1.982 58.287 56.287 0.029 0.000 0.931 81 K CB 0.007 32.527 32.500 0.034 0.000 0.714 81 K HN 0.475 nan 8.250 nan 0.000 0.440 82 E N 0.056 120.263 120.200 0.013 0.000 2.072 82 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 82 E C 1.518 178.146 176.600 0.047 0.000 0.985 82 E CA 1.354 57.771 56.400 0.029 0.000 0.801 82 E CB -0.044 29.669 29.700 0.022 0.000 0.750 82 E HN 0.358 nan 8.360 nan 0.000 0.452 83 A N -0.945 121.890 122.820 0.024 0.000 2.021 83 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 83 A C 1.385 179.114 177.584 0.242 0.000 1.163 83 A CA 0.745 52.806 52.037 0.039 0.000 0.676 83 A CB -0.127 18.823 19.000 -0.084 0.000 0.818 83 A HN 0.321 nan 8.150 nan 0.000 0.453 84 F N -2.144 117.832 119.950 0.043 0.000 2.711 84 F HA 0.342 4.868 4.527 -0.001 0.000 0.296 84 F C 2.083 177.887 175.800 0.007 0.000 1.096 84 F CA 0.086 58.099 58.000 0.021 0.000 1.280 84 F CB -0.320 38.690 39.000 0.015 0.000 1.060 84 F HN 0.356 nan 8.300 nan 0.000 0.608 85 G N 0.321 109.236 108.800 0.192 0.000 2.396 85 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.242 85 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.242 85 G C 0.704 175.656 174.900 0.087 0.000 1.069 85 G CA 0.387 45.550 45.100 0.104 0.000 0.633 85 G HN 0.928 nan 8.290 nan 0.000 0.517 86 G N -1.534 107.333 108.800 0.113 0.000 2.495 86 G HA2 0.672 4.631 3.960 -0.001 0.000 0.294 86 G HA3 0.672 4.631 3.960 -0.001 0.000 0.294 86 G C -2.127 172.826 174.900 0.089 0.000 1.397 86 G CA 0.096 45.239 45.100 0.072 0.000 0.790 86 G HN 1.302 nan 8.290 nan 0.000 0.486 87 L N -0.267 120.981 121.223 0.042 0.000 2.445 87 L HA 0.646 4.986 4.340 -0.001 0.000 0.262 87 L C -0.083 176.729 176.870 -0.096 0.000 0.974 87 L CA -0.595 54.261 54.840 0.026 0.000 0.822 87 L CB 2.172 44.307 42.059 0.128 0.000 1.339 87 L HN 0.640 nan 8.230 nan 0.000 0.409 88 D N 2.109 122.353 120.400 -0.259 0.000 2.566 88 D HA 0.063 4.702 4.640 -0.001 0.000 0.253 88 D C -0.695 175.381 176.300 -0.373 0.000 0.992 88 D CA 1.223 54.928 54.000 -0.491 0.000 0.940 88 D CB 0.473 40.679 40.800 -0.990 0.000 1.095 88 D HN 0.285 nan 8.370 nan 0.000 0.480 89 Y N 0.259 120.575 120.300 0.026 0.000 2.446 89 Y HA 0.549 5.099 4.550 -0.001 0.000 0.345 89 Y C -0.422 175.522 175.900 0.073 0.000 0.984 89 Y CA -1.303 56.818 58.100 0.034 0.000 1.058 89 Y CB 1.653 40.122 38.460 0.015 0.000 1.220 89 Y HN -0.213 nan 8.280 nan 0.000 0.455 90 L N 3.121 124.487 121.223 0.239 0.000 2.406 90 L HA 0.799 5.138 4.340 -0.001 0.000 0.272 90 L C -1.642 175.326 176.870 0.163 0.000 0.980 90 L CA -0.672 54.283 54.840 0.191 0.000 0.831 90 L CB 1.740 43.911 42.059 0.186 0.000 1.253 90 L HN 0.424 nan 8.230 nan 0.000 0.406 91 V N 4.707 124.711 119.914 0.151 0.000 2.417 91 V HA 0.380 4.500 4.120 -0.001 0.000 0.291 91 V C -0.513 175.675 176.094 0.157 0.000 1.024 91 V CA -0.577 61.801 62.300 0.130 0.000 0.861 91 V CB 1.309 33.187 31.823 0.091 0.000 0.985 91 V HN 0.769 nan 8.190 nan 0.000 0.436 92 H N 5.120 124.228 119.070 0.063 0.000 2.661 92 H HA 0.578 5.133 4.556 -0.001 0.000 0.290 92 H C -0.159 175.204 175.328 0.058 0.000 1.082 92 H CA -0.313 55.771 56.048 0.060 0.000 1.234 92 H CB 1.502 31.293 29.762 0.049 0.000 1.387 92 H HN 0.697 nan 8.280 nan 0.000 0.476 93 A N 7.480 130.193 122.820 -0.178 0.000 3.041 93 A HA 0.322 4.641 4.320 -0.001 0.000 0.307 93 A C -0.216 177.261 177.584 -0.178 0.000 1.116 93 A CA -0.432 51.538 52.037 -0.112 0.000 1.001 93 A CB -0.382 18.614 19.000 -0.007 0.000 1.112 93 A HN 0.588 nan 8.150 nan 0.000 0.556 94 I N 0.886 121.213 120.570 -0.405 0.000 2.404 94 I HA 0.669 4.839 4.170 -0.001 0.000 0.293 94 I C 0.201 176.266 176.117 -0.087 0.000 0.992 94 I CA -0.270 60.886 61.300 -0.240 0.000 1.149 94 I CB 2.010 39.841 38.000 -0.283 0.000 1.315 94 I HN 0.351 nan 8.210 nan 0.000 0.446 95 A N 5.952 128.787 122.820 0.025 0.000 2.594 95 A HA 0.867 5.187 4.320 -0.001 0.000 0.295 95 A C -1.773 175.914 177.584 0.171 0.000 1.071 95 A CA -0.423 51.665 52.037 0.085 0.000 0.685 95 A CB 1.751 20.791 19.000 0.066 0.000 1.285 95 A HN 0.558 nan 8.150 nan 0.000 0.405 96 F N 0.348 120.286 119.950 -0.021 0.000 2.639 96 F HA 0.663 5.190 4.527 -0.001 0.000 0.320 96 F C -0.686 175.086 175.800 -0.047 0.000 1.128 96 F CA 0.265 58.248 58.000 -0.028 0.000 1.037 96 F CB 1.433 40.426 39.000 -0.012 0.000 1.288 96 F HN 1.276 nan 8.300 nan 0.000 0.463 97 A N 5.739 127.955 122.820 -1.007 0.000 2.449 97 A HA 0.869 5.189 4.320 -0.001 0.000 0.302 97 A C -3.056 173.766 177.584 -1.270 0.000 1.048 97 A CA -1.970 49.515 52.037 -0.919 0.000 0.708 97 A CB 1.536 20.260 19.000 -0.459 0.000 1.274 97 A HN 0.428 nan 8.150 nan 0.000 0.410 98 P HA 0.110 nan 4.420 nan 0.000 0.265 98 P C 0.555 177.727 177.300 -0.213 0.000 1.187 98 P CA 0.085 63.000 63.100 -0.309 0.000 0.766 98 P CB 0.475 32.158 31.700 -0.027 0.000 0.820 99 R N 2.076 122.516 120.500 -0.099 0.000 2.127 99 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 99 R C 1.639 177.920 176.300 -0.031 0.000 1.134 99 R CA 1.599 57.665 56.100 -0.058 0.000 0.975 99 R CB -0.359 29.940 30.300 -0.002 0.000 0.865 99 R HN 0.566 nan 8.270 nan 0.000 0.447 100 E N 0.615 120.808 120.200 -0.012 0.000 2.153 100 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 100 E C 1.843 178.443 176.600 0.000 0.000 0.988 100 E CA 1.419 57.821 56.400 0.004 0.000 0.811 100 E CB -0.125 29.585 29.700 0.018 0.000 0.746 100 E HN 0.395 nan 8.360 nan 0.000 0.466 101 A N 0.244 123.053 122.820 -0.018 0.000 2.067 101 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 101 A C 1.782 179.363 177.584 -0.004 0.000 1.156 101 A CA 0.762 52.798 52.037 -0.003 0.000 0.683 101 A CB 0.022 19.012 19.000 -0.017 0.000 0.808 101 A HN 0.089 nan 8.150 nan 0.000 0.455 102 M N 0.205 119.782 119.600 -0.038 0.000 2.441 102 M HA 0.199 4.678 4.480 -0.001 0.000 0.244 102 M C -0.355 175.953 176.300 0.015 0.000 1.122 102 M CA 0.496 55.777 55.300 -0.032 0.000 1.041 102 M CB -0.282 32.270 32.600 -0.080 0.000 1.438 102 M HN 0.173 nan 8.290 nan 0.000 0.484 103 E N 0.598 120.809 120.200 0.020 0.000 2.191 103 E HA 0.588 4.937 4.350 -0.001 0.000 0.274 103 E C 0.718 177.344 176.600 0.042 0.000 0.948 103 E CA 0.072 56.492 56.400 0.034 0.000 0.802 103 E CB 1.666 31.381 29.700 0.026 0.000 1.137 103 E HN 0.344 nan 8.360 nan 0.000 0.397 104 G N 3.145 111.975 108.800 0.051 0.000 2.488 104 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.237 104 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.237 104 G C -0.587 174.356 174.900 0.072 0.000 1.209 104 G CA -0.534 44.597 45.100 0.052 0.000 0.929 104 G HN 0.476 nan 8.290 nan 0.000 0.578 105 R N -0.499 120.044 120.500 0.071 0.000 2.460 105 R HA 0.491 4.830 4.340 -0.001 0.000 0.303 105 R C 0.822 177.199 176.300 0.128 0.000 0.968 105 R CA -0.387 55.772 56.100 0.098 0.000 0.889 105 R CB 1.411 31.753 30.300 0.069 0.000 1.123 105 R HN 0.596 nan 8.270 nan 0.000 0.455 106 Y N 2.903 123.236 120.300 0.057 0.000 2.151 106 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 106 Y C 1.822 177.766 175.900 0.074 0.000 1.166 106 Y CA 1.702 59.848 58.100 0.076 0.000 1.163 106 Y CB -0.087 38.426 38.460 0.089 0.000 0.974 106 Y HN 0.694 nan 8.280 nan 0.000 0.511 107 I N -0.029 120.514 120.570 -0.044 0.000 2.423 107 I HA -0.287 3.882 4.170 -0.001 0.000 0.254 107 I C 1.008 177.039 176.117 -0.144 0.000 1.151 107 I CA 1.863 63.081 61.300 -0.136 0.000 1.421 107 I CB -0.265 37.723 38.000 -0.019 0.000 1.079 107 I HN 0.201 nan 8.210 nan 0.000 0.431 108 D N 0.717 121.070 120.400 -0.079 0.000 2.328 108 D HA 0.028 4.667 4.640 -0.001 0.000 0.226 108 D C 0.410 176.673 176.300 -0.062 0.000 1.066 108 D CA 0.272 54.238 54.000 -0.057 0.000 0.861 108 D CB -0.111 40.681 40.800 -0.015 0.000 0.912 108 D HN 0.267 nan 8.370 nan 0.000 0.521 109 T N 1.678 116.171 114.554 -0.101 0.000 2.867 109 T HA 0.098 4.448 4.350 -0.001 0.000 0.297 109 T C 0.846 175.523 174.700 -0.039 0.000 0.989 109 T CA -0.202 61.874 62.100 -0.040 0.000 1.159 109 T CB 0.911 69.786 68.868 0.013 0.000 0.928 109 T HN -0.023 nan 8.240 nan 0.000 0.538 110 R N 2.113 122.616 120.500 0.006 0.000 2.590 110 R HA 0.151 4.491 4.340 -0.001 0.000 0.274 110 R C 1.865 178.188 176.300 0.038 0.000 1.061 110 R CA -0.542 55.561 56.100 0.006 0.000 1.081 110 R CB 0.669 30.981 30.300 0.020 0.000 0.984 110 R HN 0.650 nan 8.270 nan 0.000 0.448 111 R N 1.666 122.164 120.500 -0.003 0.000 2.112 111 R HA -0.266 4.074 4.340 -0.001 0.000 0.242 111 R C 1.485 177.848 176.300 0.105 0.000 1.137 111 R CA 1.843 57.947 56.100 0.007 0.000 0.944 111 R CB 0.082 30.361 30.300 -0.036 0.000 0.857 111 R HN 0.555 nan 8.270 nan 0.000 0.435 112 Q N 0.414 120.263 119.800 0.082 0.000 2.119 112 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 112 Q C 1.707 177.787 176.000 0.134 0.000 0.972 112 Q CA 1.387 57.251 55.803 0.101 0.000 0.847 112 Q CB -0.270 28.509 28.738 0.067 0.000 0.903 112 Q HN 0.453 nan 8.270 nan 0.000 0.433 113 D N -0.540 119.937 120.400 0.128 0.000 2.123 113 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 113 D C 1.592 177.992 176.300 0.166 0.000 0.992 113 D CA 0.785 54.860 54.000 0.126 0.000 0.833 113 D CB -0.454 40.398 40.800 0.088 0.000 0.954 113 D HN 0.347 nan 8.370 nan 0.000 0.455 114 W N 1.249 122.554 121.300 0.008 0.000 2.379 114 W HA -0.082 4.578 4.660 -0.000 0.000 0.307 114 W C 2.105 178.647 176.519 0.037 0.000 1.200 114 W CA 0.937 58.295 57.345 0.021 0.000 1.297 114 W CB -0.265 29.197 29.460 0.003 0.000 1.140 114 W HN -0.097 nan 8.180 nan 0.000 0.507 115 L N 0.007 121.512 121.223 0.471 0.000 2.046 115 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 115 L C 2.449 179.395 176.870 0.127 0.000 1.077 115 L CA 1.066 56.091 54.840 0.309 0.000 0.747 115 L CB -1.220 40.992 42.059 0.254 0.000 0.896 115 L HN 0.107 nan 8.230 nan 0.000 0.432 116 L N 0.070 121.370 121.223 0.128 0.000 2.046 116 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 116 L C 2.643 179.576 176.870 0.106 0.000 1.077 116 L CA 2.003 56.920 54.840 0.128 0.000 0.747 116 L CB -0.815 41.353 42.059 0.181 0.000 0.896 116 L HN 0.164 nan 8.230 nan 0.000 0.432 117 A N -0.694 122.139 122.820 0.021 0.000 1.883 117 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 117 A C 2.188 179.708 177.584 -0.107 0.000 1.186 117 A CA 1.885 53.877 52.037 -0.076 0.000 0.624 117 A CB -0.822 18.058 19.000 -0.200 0.000 0.822 117 A HN 0.418 nan 8.150 nan 0.000 0.444 118 L N -0.493 120.606 121.223 -0.207 0.000 2.056 118 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 118 L C 2.494 179.360 176.870 -0.007 0.000 1.078 118 L CA 2.166 56.889 54.840 -0.195 0.000 0.749 118 L CB -1.286 40.551 42.059 -0.369 0.000 0.901 118 L HN 0.657 nan 8.230 nan 0.000 0.433 119 E N -0.226 119.999 120.200 0.042 0.000 2.038 119 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 119 E C 2.184 178.888 176.600 0.174 0.000 1.000 119 E CA 1.692 58.165 56.400 0.122 0.000 0.803 119 E CB 0.233 29.985 29.700 0.088 0.000 0.750 119 E HN 0.239 nan 8.360 nan 0.000 0.448 120 V N 0.253 120.254 119.914 0.145 0.000 2.379 120 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 120 V C 2.190 178.382 176.094 0.164 0.000 1.044 120 V CA 1.862 64.257 62.300 0.159 0.000 1.036 120 V CB -0.083 31.853 31.823 0.189 0.000 0.664 120 V HN 0.202 nan 8.190 nan 0.000 0.453 121 S N -0.690 115.086 115.700 0.127 0.000 2.501 121 S HA 0.310 4.779 4.470 -0.001 0.000 0.220 121 S C 1.633 176.313 174.600 0.132 0.000 0.997 121 S CA 0.867 59.140 58.200 0.122 0.000 0.919 121 S CB 0.450 63.678 63.200 0.047 0.000 0.778 121 S HN 0.622 nan 8.310 nan 0.000 0.523 122 A N -0.285 122.592 122.820 0.095 0.000 1.921 122 A HA 0.329 4.648 4.320 -0.001 0.000 0.202 122 A C 1.549 179.159 177.584 0.044 0.000 1.721 122 A CA -0.074 51.996 52.037 0.055 0.000 1.025 122 A CB -0.863 18.154 19.000 0.029 0.000 1.060 122 A HN 0.351 nan 8.150 nan 0.000 0.535 123 Y N 2.679 122.981 120.300 0.003 0.000 2.274 123 Y HA -0.216 4.334 4.550 -0.001 0.000 0.290 123 Y C 2.696 178.600 175.900 0.006 0.000 1.145 123 Y CA 1.974 60.074 58.100 0.001 0.000 1.203 123 Y CB -0.200 38.267 38.460 0.011 0.000 0.984 123 Y HN 0.409 nan 8.280 nan 0.000 0.533 124 S N -0.158 115.529 115.700 -0.020 0.000 2.400 124 S HA -0.251 4.218 4.470 -0.001 0.000 0.232 124 S C 1.995 176.487 174.600 -0.181 0.000 1.025 124 S CA 1.383 59.568 58.200 -0.025 0.000 0.993 124 S CB -1.156 62.174 63.200 0.216 0.000 0.808 124 S HN 0.472 nan 8.310 nan 0.000 0.478 125 L N 1.778 122.795 121.223 -0.344 0.000 2.042 125 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 125 L C 2.483 179.146 176.870 -0.346 0.000 1.076 125 L CA 1.516 56.048 54.840 -0.513 0.000 0.749 125 L CB -0.686 41.037 42.059 -0.559 0.000 0.893 125 L HN 0.261 nan 8.230 nan 0.000 0.432 126 V N -0.169 119.504 119.914 -0.402 0.000 2.358 126 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 126 V C 2.784 178.631 176.094 -0.412 0.000 1.047 126 V CA 1.491 63.567 62.300 -0.374 0.000 1.035 126 V CB -1.390 30.204 31.823 -0.381 0.000 0.658 126 V HN 0.591 nan 8.190 nan 0.000 0.452 127 A N 0.727 123.181 122.820 -0.610 0.000 1.908 127 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 127 A C 2.396 179.831 177.584 -0.248 0.000 1.181 127 A CA 2.515 54.325 52.037 -0.379 0.000 0.627 127 A CB -0.774 18.049 19.000 -0.294 0.000 0.818 127 A HN 0.664 nan 8.150 nan 0.000 0.445 128 V N -2.997 116.801 119.914 -0.192 0.000 2.591 128 V HA 0.155 4.274 4.120 -0.001 0.000 0.249 128 V C 2.465 178.394 176.094 -0.276 0.000 1.053 128 V CA 1.492 63.704 62.300 -0.146 0.000 1.068 128 V CB -1.179 30.731 31.823 0.145 0.000 0.689 128 V HN 0.494 nan 8.190 nan 0.000 0.462 129 A N 0.747 123.443 122.820 -0.206 0.000 1.930 129 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 129 A C 2.496 179.953 177.584 -0.211 0.000 1.175 129 A CA 1.838 53.771 52.037 -0.174 0.000 0.627 129 A CB -0.677 18.246 19.000 -0.129 0.000 0.815 129 A HN 0.562 nan 8.150 nan 0.000 0.443 130 R N -0.377 119.987 120.500 -0.226 0.000 2.091 130 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 130 R C 2.301 178.439 176.300 -0.271 0.000 1.136 130 R CA 1.721 57.701 56.100 -0.199 0.000 0.959 130 R CB -0.193 30.013 30.300 -0.157 0.000 0.856 130 R HN 0.523 nan 8.270 nan 0.000 0.437 131 R N -0.643 119.582 120.500 -0.458 0.000 2.119 131 R HA 0.048 4.388 4.340 -0.001 0.000 0.222 131 R C 2.194 178.070 176.300 -0.707 0.000 1.088 131 R CA 0.944 56.652 56.100 -0.653 0.000 0.984 131 R CB -0.055 29.633 30.300 -1.021 0.000 0.884 131 R HN 0.213 nan 8.270 nan 0.000 0.447 132 A N 1.156 123.565 122.820 -0.684 0.000 2.014 132 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 132 A C 1.965 179.485 177.584 -0.106 0.000 1.163 132 A CA 0.996 52.891 52.037 -0.237 0.000 0.652 132 A CB -0.291 18.686 19.000 -0.039 0.000 0.808 132 A HN 0.361 nan 8.150 nan 0.000 0.449 133 E N 0.256 120.374 120.200 -0.137 0.000 2.065 133 E HA -0.204 4.145 4.350 -0.001 0.000 0.201 133 E C -0.630 175.937 176.600 -0.054 0.000 1.016 133 E CA 1.850 58.200 56.400 -0.082 0.000 0.818 133 E CB -0.623 29.023 29.700 -0.090 0.000 0.749 133 E HN 0.512 nan 8.360 nan 0.000 0.453 134 P HA -0.102 nan 4.420 nan 0.000 0.226 134 P C 1.139 178.434 177.300 -0.009 0.000 1.153 134 P CA 0.746 63.827 63.100 -0.031 0.000 0.777 134 P CB 0.126 31.806 31.700 -0.033 0.000 0.794 135 L N -1.192 120.035 121.223 0.007 0.000 2.307 135 L HA 0.106 4.445 4.340 -0.001 0.000 0.211 135 L C 1.356 178.239 176.870 0.023 0.000 1.099 135 L CA 0.611 55.473 54.840 0.036 0.000 0.816 135 L CB -1.069 41.046 42.059 0.092 0.000 0.952 135 L HN -0.048 nan 8.230 nan 0.000 0.455 136 L N 1.126 122.356 121.223 0.010 0.000 2.410 136 L HA 0.103 4.443 4.340 -0.001 0.000 0.273 136 L C 0.547 177.406 176.870 -0.019 0.000 1.144 136 L CA 0.471 55.311 54.840 -0.001 0.000 0.863 136 L CB 0.386 42.447 42.059 0.003 0.000 1.140 136 L HN 0.231 nan 8.230 nan 0.000 0.463 137 R N 1.754 122.231 120.500 -0.038 0.000 2.528 137 R HA 0.205 4.545 4.340 -0.001 0.000 0.271 137 R C 0.070 176.349 176.300 -0.035 0.000 1.056 137 R CA -0.729 55.346 56.100 -0.042 0.000 1.117 137 R CB 0.886 31.149 30.300 -0.063 0.000 1.085 137 R HN 0.527 nan 8.270 nan 0.000 0.530 138 E N 0.571 120.754 120.200 -0.028 0.000 2.502 138 E HA -0.051 4.299 4.350 -0.001 0.000 0.261 138 E C 0.588 177.178 176.600 -0.017 0.000 0.974 138 E CA 1.147 57.535 56.400 -0.020 0.000 0.936 138 E CB 0.204 29.892 29.700 -0.019 0.000 0.926 138 E HN 0.726 nan 8.360 nan 0.000 0.459 139 G N 2.541 111.338 108.800 -0.004 0.000 2.205 139 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.261 139 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.261 139 G C 0.517 175.447 174.900 0.049 0.000 0.980 139 G CA 0.101 45.210 45.100 0.014 0.000 0.632 139 G HN 0.932 nan 8.290 nan 0.000 0.533 140 G N -0.504 108.313 108.800 0.028 0.000 2.621 140 G HA2 0.750 4.710 3.960 -0.001 0.000 0.271 140 G HA3 0.750 4.710 3.960 -0.001 0.000 0.271 140 G C 0.367 175.335 174.900 0.114 0.000 1.236 140 G CA 0.185 45.321 45.100 0.061 0.000 0.958 140 G HN 1.554 nan 8.290 nan 0.000 0.512 141 G N -1.660 107.247 108.800 0.179 0.000 2.601 141 G HA2 0.509 4.469 3.960 -0.001 0.000 0.291 141 G HA3 0.509 4.469 3.960 -0.001 0.000 0.291 141 G C -1.461 173.517 174.900 0.130 0.000 1.456 141 G CA -0.820 44.356 45.100 0.126 0.000 0.804 141 G HN 0.652 nan 8.290 nan 0.000 0.499 142 I N 0.357 120.972 120.570 0.075 0.000 2.465 142 I HA 0.616 4.786 4.170 -0.001 0.000 0.291 142 I C -0.643 175.504 176.117 0.050 0.000 1.014 142 I CA -1.274 60.069 61.300 0.072 0.000 1.093 142 I CB 2.043 40.070 38.000 0.045 0.000 1.267 142 I HN 0.323 nan 8.210 nan 0.000 0.431 143 V N 5.131 125.083 119.914 0.063 0.000 2.656 143 V HA 0.602 4.722 4.120 -0.001 0.000 0.307 143 V C -0.436 175.713 176.094 0.093 0.000 1.051 143 V CA 0.025 62.356 62.300 0.052 0.000 0.893 143 V CB 2.324 34.162 31.823 0.026 0.000 0.999 143 V HN 0.886 nan 8.190 nan 0.000 0.426 144 T N 6.102 120.711 114.554 0.091 0.000 2.910 144 T HA 0.716 5.065 4.350 -0.001 0.000 0.287 144 T C -1.619 173.148 174.700 0.112 0.000 1.050 144 T CA -0.642 61.553 62.100 0.159 0.000 1.011 144 T CB 1.388 70.361 68.868 0.174 0.000 1.195 144 T HN 0.446 nan 8.240 nan 0.000 0.540 145 L N 2.142 123.446 121.223 0.135 0.000 2.365 145 L HA 0.659 4.998 4.340 -0.001 0.000 0.273 145 L C 0.452 177.387 176.870 0.108 0.000 1.000 145 L CA -0.316 54.579 54.840 0.093 0.000 0.819 145 L CB 1.407 43.517 42.059 0.084 0.000 1.284 145 L HN 0.850 nan 8.230 nan 0.000 0.418 146 T N 2.024 116.627 114.554 0.082 0.000 2.742 146 T HA 0.694 5.043 4.350 -0.001 0.000 0.282 146 T C -1.895 172.911 174.700 0.178 0.000 1.025 146 T CA -0.283 61.884 62.100 0.111 0.000 1.020 146 T CB 1.607 70.499 68.868 0.041 0.000 1.317 146 T HN 0.395 nan 8.240 nan 0.000 0.538 147 Y N 0.376 120.696 120.300 0.033 0.000 2.552 147 Y HA 0.394 4.943 4.550 -0.001 0.000 0.337 147 Y C 0.074 176.036 175.900 0.102 0.000 1.094 147 Y CA -1.299 56.820 58.100 0.031 0.000 1.028 147 Y CB 1.055 39.501 38.460 -0.024 0.000 1.321 147 Y HN 0.711 nan 8.280 nan 0.000 0.456 148 Y N 3.856 123.687 120.300 -0.782 0.000 2.283 148 Y HA -0.229 4.321 4.550 -0.001 0.000 0.285 148 Y C 1.875 177.557 175.900 -0.363 0.000 1.176 148 Y CA 2.402 60.242 58.100 -0.433 0.000 1.229 148 Y CB -0.601 37.653 38.460 -0.343 0.000 0.975 148 Y HN 0.699 nan 8.280 nan 0.000 0.537 149 A N -0.655 121.829 122.820 -0.560 0.000 2.178 149 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 149 A C 2.420 179.959 177.584 -0.075 0.000 1.157 149 A CA 1.467 53.356 52.037 -0.247 0.000 0.689 149 A CB -1.154 17.849 19.000 0.006 0.000 0.787 149 A HN 0.605 nan 8.150 nan 0.000 0.465 150 S N -0.252 115.437 115.700 -0.018 0.000 2.400 150 S HA -0.236 4.233 4.470 -0.001 0.000 0.232 150 S C 1.759 176.335 174.600 -0.040 0.000 1.025 150 S CA 1.530 59.735 58.200 0.008 0.000 0.993 150 S CB -0.243 62.985 63.200 0.048 0.000 0.808 150 S HN 0.769 nan 8.310 nan 0.000 0.478 151 E N 0.511 120.648 120.200 -0.106 0.000 2.244 151 E HA 0.104 4.453 4.350 -0.001 0.000 0.196 151 E C -0.257 176.208 176.600 -0.226 0.000 0.939 151 E CA 0.296 56.631 56.400 -0.108 0.000 0.884 151 E CB 0.345 30.046 29.700 0.002 0.000 0.850 151 E HN 0.214 nan 8.360 nan 0.000 0.481 152 K N 0.863 120.995 120.400 -0.446 0.000 2.435 152 K HA 0.328 4.647 4.320 -0.001 0.000 0.251 152 K C -0.992 175.433 176.600 -0.292 0.000 0.954 152 K CA -0.906 55.139 56.287 -0.404 0.000 0.820 152 K CB 2.322 34.454 32.500 -0.612 0.000 1.292 152 K HN -0.109 nan 8.250 nan 0.000 0.436 153 V N 2.237 122.061 119.914 -0.150 0.000 2.446 153 V HA 0.094 4.214 4.120 -0.001 0.000 0.276 153 V C 0.035 176.114 176.094 -0.025 0.000 1.030 153 V CA -0.466 61.796 62.300 -0.064 0.000 1.033 153 V CB 0.696 32.504 31.823 -0.025 0.000 0.993 153 V HN 0.333 nan 8.190 nan 0.000 0.477 154 V N 8.254 128.183 119.914 0.025 0.000 2.334 154 V HA 0.323 4.443 4.120 -0.001 0.000 0.281 154 V C -2.081 174.093 176.094 0.134 0.000 1.016 154 V CA -1.818 60.537 62.300 0.092 0.000 0.832 154 V CB 1.453 33.352 31.823 0.127 0.000 0.999 154 V HN 0.747 nan 8.190 nan 0.000 0.439 155 P HA 0.164 nan 4.420 nan 0.000 0.268 155 P C 0.612 177.997 177.300 0.141 0.000 1.208 155 P CA -0.004 63.163 63.100 0.111 0.000 0.777 155 P CB 0.301 32.053 31.700 0.087 0.000 0.875 156 K N -0.559 119.922 120.400 0.136 0.000 3.606 156 K HA -0.314 4.006 4.320 -0.001 0.000 0.279 156 K C 1.243 177.950 176.600 0.177 0.000 1.137 156 K CA 1.393 57.763 56.287 0.139 0.000 1.058 156 K CB -1.841 30.733 32.500 0.123 0.000 1.343 156 K HN 0.435 nan 8.250 nan 0.000 0.462 157 Y N 1.902 122.244 120.300 0.069 0.000 2.314 157 Y HA -0.167 4.383 4.550 -0.001 0.000 0.293 157 Y C 1.279 177.204 175.900 0.042 0.000 1.129 157 Y CA 1.815 59.954 58.100 0.065 0.000 1.201 157 Y CB 0.128 38.659 38.460 0.119 0.000 0.999 157 Y HN 0.233 nan 8.280 nan 0.000 0.541 158 N N -1.006 117.744 118.700 0.083 0.000 1.188 158 N HA -0.350 4.390 4.740 -0.001 0.000 0.128 158 N C 1.179 176.662 175.510 -0.046 0.000 0.759 158 N CA 1.818 54.909 53.050 0.067 0.000 0.905 158 N CB -1.553 37.026 38.487 0.153 0.000 1.156 158 N HN 0.233 nan 8.380 nan 0.000 0.553 159 V N 1.035 121.006 119.914 0.095 0.000 2.688 159 V HA -0.198 3.922 4.120 -0.001 0.000 0.256 159 V C 2.318 178.279 176.094 -0.221 0.000 1.084 159 V CA 2.064 64.375 62.300 0.017 0.000 1.103 159 V CB -0.395 31.445 31.823 0.028 0.000 0.688 159 V HN 0.399 nan 8.190 nan 0.000 0.480 160 M N -0.261 119.120 119.600 -0.365 0.000 2.159 160 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 160 M C 2.384 178.541 176.300 -0.239 0.000 1.063 160 M CA 1.996 56.992 55.300 -0.507 0.000 1.110 160 M CB -1.606 30.320 32.600 -1.124 0.000 1.374 160 M HN 0.499 nan 8.290 nan 0.000 0.411 161 A N 0.260 123.036 122.820 -0.075 0.000 1.883 161 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 161 A C 2.100 179.693 177.584 0.014 0.000 1.186 161 A CA 1.627 53.774 52.037 0.185 0.000 0.624 161 A CB -0.736 18.347 19.000 0.138 0.000 0.822 161 A HN 0.375 nan 8.150 nan 0.000 0.444 162 I N 0.029 120.536 120.570 -0.106 0.000 2.315 162 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 162 I C 2.837 178.897 176.117 -0.095 0.000 1.117 162 I CA 1.186 62.430 61.300 -0.094 0.000 1.404 162 I CB -0.578 37.375 38.000 -0.080 0.000 1.071 162 I HN 0.302 nan 8.210 nan 0.000 0.419 163 A N 0.135 122.867 122.820 -0.147 0.000 1.933 163 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 163 A C 2.258 179.833 177.584 -0.015 0.000 1.175 163 A CA 1.401 53.366 52.037 -0.119 0.000 0.628 163 A CB -0.378 18.538 19.000 -0.139 0.000 0.814 163 A HN 0.187 nan 8.150 nan 0.000 0.444 164 K N 0.102 120.525 120.400 0.039 0.000 2.147 164 K HA -0.004 4.315 4.320 -0.001 0.000 0.205 164 K C 2.187 178.824 176.600 0.063 0.000 1.049 164 K CA 1.268 57.610 56.287 0.091 0.000 0.936 164 K CB -0.869 31.741 32.500 0.183 0.000 0.722 164 K HN 0.461 nan 8.250 nan 0.000 0.446 165 A N 1.495 124.342 122.820 0.044 0.000 1.902 165 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 165 A C 2.427 180.036 177.584 0.042 0.000 1.181 165 A CA 2.057 54.119 52.037 0.041 0.000 0.623 165 A CB -0.611 18.408 19.000 0.033 0.000 0.818 165 A HN 0.285 nan 8.150 nan 0.000 0.443 166 A N -0.657 122.180 122.820 0.028 0.000 1.933 166 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 166 A C 2.136 179.740 177.584 0.033 0.000 1.175 166 A CA 1.689 53.744 52.037 0.029 0.000 0.628 166 A CB -0.558 18.447 19.000 0.008 0.000 0.814 166 A HN 0.651 nan 8.150 nan 0.000 0.444 167 L N 0.004 121.246 121.223 0.031 0.000 2.056 167 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 167 L C 2.207 179.097 176.870 0.033 0.000 1.078 167 L CA 2.349 57.204 54.840 0.026 0.000 0.749 167 L CB -0.548 41.538 42.059 0.044 0.000 0.901 167 L HN 0.508 nan 8.230 nan 0.000 0.433 168 E N -0.399 119.828 120.200 0.045 0.000 2.077 168 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 168 E C 2.186 178.829 176.600 0.071 0.000 0.989 168 E CA 1.104 57.533 56.400 0.048 0.000 0.800 168 E CB -0.353 29.375 29.700 0.045 0.000 0.746 168 E HN 0.648 nan 8.360 nan 0.000 0.452 169 A N 1.097 123.970 122.820 0.088 0.000 1.940 169 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 169 A C 2.325 180.027 177.584 0.197 0.000 1.176 169 A CA 1.789 53.915 52.037 0.148 0.000 0.631 169 A CB -0.427 18.649 19.000 0.127 0.000 0.814 169 A HN 0.148 nan 8.150 nan 0.000 0.446 170 S N -0.370 115.396 115.700 0.110 0.000 2.383 170 S HA -0.108 4.362 4.470 -0.001 0.000 0.227 170 S C 1.837 176.494 174.600 0.096 0.000 1.026 170 S CA 1.190 59.448 58.200 0.096 0.000 0.981 170 S CB -0.551 62.659 63.200 0.016 0.000 0.818 170 S HN 0.331 nan 8.310 nan 0.000 0.472 171 V N 2.410 122.359 119.914 0.059 0.000 2.282 171 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 171 V C 2.552 178.683 176.094 0.061 0.000 1.057 171 V CA 1.875 64.200 62.300 0.042 0.000 1.032 171 V CB -0.638 31.201 31.823 0.027 0.000 0.645 171 V HN 0.420 nan 8.190 nan 0.000 0.447 172 R N -1.616 118.931 120.500 0.079 0.000 2.075 172 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 172 R C 2.316 178.618 176.300 0.003 0.000 1.126 172 R CA 1.803 57.916 56.100 0.022 0.000 0.963 172 R CB -0.447 29.841 30.300 -0.020 0.000 0.858 172 R HN 0.526 nan 8.270 nan 0.000 0.435 173 Y N 0.905 121.242 120.300 0.062 0.000 2.242 173 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 173 Y C 2.183 178.156 175.900 0.122 0.000 1.137 173 Y CA 1.016 59.183 58.100 0.112 0.000 1.181 173 Y CB -0.107 38.403 38.460 0.083 0.000 0.989 173 Y HN -0.017 nan 8.280 nan 0.000 0.527 174 L N -1.163 120.167 121.223 0.179 0.000 2.156 174 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 174 L C 2.637 179.536 176.870 0.048 0.000 1.095 174 L CA 0.851 55.741 54.840 0.083 0.000 0.770 174 L CB -0.723 41.355 42.059 0.030 0.000 0.914 174 L HN 0.198 nan 8.230 nan 0.000 0.439 175 A N -0.335 122.518 122.820 0.055 0.000 1.902 175 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 175 A C 2.211 179.827 177.584 0.053 0.000 1.181 175 A CA 1.604 53.663 52.037 0.037 0.000 0.623 175 A CB -0.835 18.183 19.000 0.030 0.000 0.818 175 A HN 0.497 nan 8.150 nan 0.000 0.443 176 Y N 0.885 121.156 120.300 -0.048 0.000 2.181 176 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 176 Y C 2.045 177.933 175.900 -0.021 0.000 1.146 176 Y CA 2.217 60.285 58.100 -0.054 0.000 1.164 176 Y CB -0.330 38.065 38.460 -0.109 0.000 0.982 176 Y HN 0.468 nan 8.280 nan 0.000 0.515 177 E N -0.212 119.857 120.200 -0.218 0.000 2.170 177 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 177 E C 1.992 178.480 176.600 -0.187 0.000 0.981 177 E CA 0.958 57.172 56.400 -0.311 0.000 0.830 177 E CB -0.020 29.601 29.700 -0.132 0.000 0.775 177 E HN 0.479 nan 8.360 nan 0.000 0.470 178 L N -0.109 121.052 121.223 -0.104 0.000 2.477 178 L HA 0.127 4.467 4.340 -0.001 0.000 0.220 178 L C 2.380 179.210 176.870 -0.066 0.000 1.106 178 L CA 0.313 55.108 54.840 -0.074 0.000 0.851 178 L CB -0.168 41.865 42.059 -0.044 0.000 0.994 178 L HN 0.184 nan 8.230 nan 0.000 0.462 179 G N 1.582 110.342 108.800 -0.067 0.000 2.469 179 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.219 179 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.219 179 G C -0.641 174.229 174.900 -0.049 0.000 1.150 179 G CA 0.691 45.765 45.100 -0.044 0.000 0.763 179 G HN 0.324 nan 8.290 nan 0.000 0.561 180 P HA 0.028 nan 4.420 nan 0.000 0.222 180 P C 1.343 178.615 177.300 -0.047 0.000 1.147 180 P CA 0.991 64.054 63.100 -0.061 0.000 0.790 180 P CB 0.087 31.735 31.700 -0.087 0.000 0.780 181 K N -1.610 118.761 120.400 -0.048 0.000 2.404 181 K HA 0.284 4.604 4.320 -0.001 0.000 0.194 181 K C 1.087 177.671 176.600 -0.027 0.000 1.023 181 K CA 0.536 56.801 56.287 -0.037 0.000 1.094 181 K CB -0.270 32.206 32.500 -0.040 0.000 0.841 181 K HN 0.062 nan 8.250 nan 0.000 0.523 182 G N 1.011 109.796 108.800 -0.024 0.000 2.136 182 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.242 182 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.242 182 G C -0.065 174.829 174.900 -0.011 0.000 0.989 182 G CA -0.111 44.980 45.100 -0.016 0.000 0.682 182 G HN 0.127 nan 8.290 nan 0.000 0.522 183 V N 0.832 120.738 119.914 -0.013 0.000 2.435 183 V HA 0.643 4.763 4.120 -0.001 0.000 0.290 183 V C 0.734 176.827 176.094 -0.002 0.000 1.030 183 V CA -0.754 61.544 62.300 -0.003 0.000 0.881 183 V CB 1.534 33.352 31.823 -0.007 0.000 0.983 183 V HN 0.404 nan 8.190 nan 0.000 0.445 184 R N 2.835 123.340 120.500 0.008 0.000 2.668 184 R HA 0.854 5.193 4.340 -0.001 0.000 0.279 184 R C -1.516 174.789 176.300 0.008 0.000 0.976 184 R CA -0.759 55.342 56.100 0.002 0.000 0.978 184 R CB 2.179 32.472 30.300 -0.011 0.000 1.133 184 R HN 0.490 nan 8.270 nan 0.000 0.484 185 V N 2.392 122.309 119.914 0.005 0.000 2.569 185 V HA 0.413 4.533 4.120 -0.001 0.000 0.301 185 V C -0.718 175.381 176.094 0.008 0.000 1.044 185 V CA -0.947 61.358 62.300 0.009 0.000 0.874 185 V CB 1.735 33.563 31.823 0.008 0.000 1.002 185 V HN 0.792 nan 8.190 nan 0.000 0.424 186 N N 1.966 120.671 118.700 0.008 0.000 2.525 186 N HA 0.851 5.591 4.740 -0.001 0.000 0.270 186 N C -0.857 174.660 175.510 0.012 0.000 1.321 186 N CA -0.450 52.605 53.050 0.009 0.000 0.797 186 N CB 2.829 41.319 38.487 0.004 0.000 1.529 186 N HN 0.806 nan 8.380 nan 0.000 0.491 187 A N 0.686 123.509 122.820 0.005 0.000 2.374 187 A HA 0.754 5.074 4.320 -0.001 0.000 0.317 187 A C -0.734 176.834 177.584 -0.028 0.000 1.094 187 A CA -0.574 51.462 52.037 -0.002 0.000 0.765 187 A CB 0.809 19.803 19.000 -0.009 0.000 1.268 187 A HN 0.580 nan 8.150 nan 0.000 0.438 188 I N 1.550 122.105 120.570 -0.024 0.000 2.330 188 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 188 I C 0.457 176.514 176.117 -0.101 0.000 1.001 188 I CA -0.215 61.056 61.300 -0.049 0.000 1.193 188 I CB 1.909 39.910 38.000 0.002 0.000 1.345 188 I HN 0.529 nan 8.210 nan 0.000 0.461 189 S N 5.875 121.418 115.700 -0.262 0.000 2.415 189 S HA 0.624 5.093 4.470 -0.001 0.000 0.313 189 S C 0.014 174.531 174.600 -0.140 0.000 1.067 189 S CA -0.578 57.418 58.200 -0.340 0.000 1.099 189 S CB 0.170 62.771 63.200 -0.999 0.000 0.991 189 S HN 0.650 nan 8.310 nan 0.000 0.491 190 A N 4.131 126.975 122.820 0.040 0.000 2.304 190 A HA 0.765 5.084 4.320 -0.001 0.000 0.301 190 A C 0.848 178.561 177.584 0.216 0.000 1.132 190 A CA -0.308 51.794 52.037 0.108 0.000 0.819 190 A CB 0.402 19.461 19.000 0.099 0.000 1.094 190 A HN 0.883 nan 8.150 nan 0.000 0.492 191 G N 0.609 109.516 108.800 0.178 0.000 2.621 191 G HA2 0.499 4.459 3.960 -0.001 0.000 0.271 191 G HA3 0.499 4.459 3.960 -0.001 0.000 0.271 191 G C -2.668 172.307 174.900 0.126 0.000 1.236 191 G CA -1.210 43.998 45.100 0.179 0.000 0.958 191 G HN 0.539 nan 8.290 nan 0.000 0.512 192 P HA 0.272 nan 4.420 nan 0.000 0.265 192 P C -0.619 176.841 177.300 0.266 0.000 1.193 192 P CA -0.077 63.082 63.100 0.099 0.000 0.765 192 P CB 1.071 32.692 31.700 -0.132 0.000 0.823 193 V N 4.457 124.609 119.914 0.397 0.000 2.760 193 V HA 0.328 4.447 4.120 -0.001 0.000 0.309 193 V C 0.388 176.670 176.094 0.313 0.000 1.077 193 V CA -0.902 61.613 62.300 0.357 0.000 0.910 193 V CB 2.315 34.250 31.823 0.186 0.000 1.008 193 V HN 0.397 nan 8.190 nan 0.000 0.424 194 R N 3.028 123.658 120.500 0.216 0.000 2.413 194 R HA 0.347 4.686 4.340 -0.001 0.000 0.333 194 R C 0.208 176.424 176.300 -0.141 0.000 1.074 194 R CA 0.174 56.215 56.100 -0.098 0.000 0.982 194 R CB 0.155 30.405 30.300 -0.084 0.000 0.981 194 R HN 0.957 nan 8.270 nan 0.000 0.452 195 T N -2.590 111.814 114.554 -0.251 0.000 2.838 195 T HA 0.212 4.562 4.350 -0.001 0.000 0.292 195 T C 1.246 175.829 174.700 -0.194 0.000 1.113 195 T CA -0.983 61.023 62.100 -0.156 0.000 1.008 195 T CB 1.317 70.135 68.868 -0.083 0.000 1.259 195 T HN 0.044 nan 8.240 nan 0.000 0.520 196 V N 1.244 121.087 119.914 -0.118 0.000 2.255 196 V HA -0.093 4.026 4.120 -0.001 0.000 0.247 196 V C 3.185 179.220 176.094 -0.099 0.000 1.051 196 V CA 2.638 64.878 62.300 -0.100 0.000 1.018 196 V CB -1.530 30.259 31.823 -0.056 0.000 0.641 196 V HN 1.076 nan 8.190 nan 0.000 0.445 197 A N -0.320 122.460 122.820 -0.066 0.000 1.933 197 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 197 A C 2.377 179.909 177.584 -0.087 0.000 1.175 197 A CA 2.185 54.199 52.037 -0.039 0.000 0.628 197 A CB -0.720 18.282 19.000 0.004 0.000 0.814 197 A HN 0.587 nan 8.150 nan 0.000 0.444 198 A N -0.337 122.376 122.820 -0.178 0.000 1.855 198 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 198 A C 2.232 179.512 177.584 -0.506 0.000 1.191 198 A CA 1.351 53.205 52.037 -0.305 0.000 0.613 198 A CB -0.445 18.273 19.000 -0.470 0.000 0.829 198 A HN 0.493 nan 8.150 nan 0.000 0.442 199 R N 0.346 120.472 120.500 -0.623 0.000 2.189 199 R HA -0.090 4.250 4.340 -0.001 0.000 0.223 199 R C 2.474 178.667 176.300 -0.179 0.000 1.092 199 R CA 1.309 57.116 56.100 -0.488 0.000 0.989 199 R CB -0.298 29.760 30.300 -0.402 0.000 0.876 199 R HN 0.743 nan 8.270 nan 0.000 0.457 200 S N 0.813 116.436 115.700 -0.129 0.000 2.399 200 S HA -0.076 4.394 4.470 -0.001 0.000 0.231 200 S C 1.050 175.640 174.600 -0.016 0.000 1.022 200 S CA 0.423 58.591 58.200 -0.053 0.000 0.983 200 S CB -0.363 62.816 63.200 -0.036 0.000 0.803 200 S HN 0.129 nan 8.310 nan 0.000 0.480 201 I N 3.948 124.519 120.570 0.002 0.000 2.668 201 I HA 0.100 4.270 4.170 -0.001 0.000 0.285 201 I C -1.049 175.133 176.117 0.108 0.000 1.168 201 I CA -1.558 59.785 61.300 0.072 0.000 1.424 201 I CB 0.676 38.769 38.000 0.156 0.000 1.377 201 I HN 0.134 nan 8.210 nan 0.000 0.560 202 P HA -0.090 nan 4.420 nan 0.000 0.221 202 P C 1.361 178.728 177.300 0.111 0.000 1.150 202 P CA 1.023 64.175 63.100 0.087 0.000 0.800 202 P CB 0.159 31.898 31.700 0.064 0.000 0.787 203 G N -0.938 107.942 108.800 0.133 0.000 2.598 203 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 203 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 203 G C 1.245 176.215 174.900 0.117 0.000 1.131 203 G CA -0.160 45.010 45.100 0.118 0.000 0.785 203 G HN 0.138 nan 8.290 nan 0.000 0.539 204 F N 2.880 122.845 119.950 0.026 0.000 2.046 204 F HA -0.213 4.313 4.527 -0.001 0.000 0.297 204 F C 3.090 178.913 175.800 0.038 0.000 1.123 204 F CA 2.563 60.571 58.000 0.014 0.000 1.199 204 F CB -0.624 38.365 39.000 -0.017 0.000 0.972 204 F HN 0.213 nan 8.300 nan 0.000 0.474 205 T N -1.957 112.669 114.554 0.120 0.000 2.833 205 T HA -0.205 4.145 4.350 -0.001 0.000 0.269 205 T C 1.940 176.638 174.700 -0.003 0.000 1.054 205 T CA 1.583 63.702 62.100 0.031 0.000 1.135 205 T CB -0.577 68.341 68.868 0.084 0.000 0.869 205 T HN 0.300 nan 8.240 nan 0.000 0.466 206 K N 0.193 120.594 120.400 0.002 0.000 2.063 206 K HA -0.000 4.319 4.320 -0.001 0.000 0.208 206 K C 2.275 178.849 176.600 -0.044 0.000 1.048 206 K CA 1.756 58.043 56.287 -0.001 0.000 0.928 206 K CB -0.289 32.224 32.500 0.021 0.000 0.713 206 K HN 0.294 nan 8.250 nan 0.000 0.442 207 M N -0.398 119.139 119.600 -0.106 0.000 2.236 207 M HA -0.082 4.397 4.480 -0.001 0.000 0.266 207 M C 1.811 177.959 176.300 -0.254 0.000 1.070 207 M CA 1.341 56.542 55.300 -0.164 0.000 1.137 207 M CB -0.374 32.131 32.600 -0.159 0.000 1.378 207 M HN 0.150 nan 8.290 nan 0.000 0.426 208 Y N 0.997 120.999 120.300 -0.497 0.000 2.114 208 Y HA -0.320 4.229 4.550 -0.001 0.000 0.282 208 Y C 1.678 177.438 175.900 -0.234 0.000 1.165 208 Y CA 2.459 60.282 58.100 -0.460 0.000 1.148 208 Y CB -0.308 37.789 38.460 -0.606 0.000 0.972 208 Y HN 0.317 nan 8.280 nan 0.000 0.504 209 D N -0.652 119.741 120.400 -0.012 0.000 2.123 209 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 209 D C 2.218 178.475 176.300 -0.072 0.000 0.976 209 D CA 1.052 55.041 54.000 -0.018 0.000 0.831 209 D CB -0.323 40.500 40.800 0.039 0.000 0.974 209 D HN 0.176 nan 8.370 nan 0.000 0.469 210 R N 0.899 121.354 120.500 -0.075 0.000 2.091 210 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 210 R C 2.110 178.366 176.300 -0.074 0.000 1.136 210 R CA 0.932 57.005 56.100 -0.044 0.000 0.959 210 R CB -0.776 29.517 30.300 -0.011 0.000 0.856 210 R HN 0.016 nan 8.270 nan 0.000 0.437 211 V N 0.654 120.425 119.914 -0.238 0.000 2.261 211 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 211 V C 2.345 178.359 176.094 -0.135 0.000 1.047 211 V CA 2.031 64.160 62.300 -0.285 0.000 1.015 211 V CB -1.041 30.503 31.823 -0.466 0.000 0.642 211 V HN 0.554 nan 8.190 nan 0.000 0.446 212 A N 0.493 123.187 122.820 -0.209 0.000 1.948 212 A HA -0.331 3.989 4.320 -0.001 0.000 0.220 212 A C 2.199 179.744 177.584 -0.065 0.000 1.177 212 A CA 2.359 54.304 52.037 -0.153 0.000 0.636 212 A CB -0.527 18.358 19.000 -0.192 0.000 0.815 212 A HN 0.813 nan 8.150 nan 0.000 0.449 213 Q N -1.066 118.710 119.800 -0.039 0.000 2.424 213 Q HA -0.008 4.332 4.340 -0.001 0.000 0.204 213 Q C 1.333 177.343 176.000 0.017 0.000 0.933 213 Q CA 1.544 57.342 55.803 -0.007 0.000 0.929 213 Q CB -0.308 28.429 28.738 -0.001 0.000 1.037 213 Q HN 0.579 nan 8.270 nan 0.000 0.511 214 T N -3.501 111.086 114.554 0.055 0.000 2.955 214 T HA 0.502 4.851 4.350 -0.001 0.000 0.251 214 T C 0.819 175.560 174.700 0.070 0.000 1.002 214 T CA 0.035 62.181 62.100 0.076 0.000 0.970 214 T CB 0.192 69.147 68.868 0.145 0.000 1.091 214 T HN 0.323 nan 8.240 nan 0.000 0.495 215 A N 2.907 125.798 122.820 0.118 0.000 2.445 215 A HA 0.528 4.848 4.320 -0.001 0.000 0.242 215 A C -1.038 176.549 177.584 0.006 0.000 1.075 215 A CA -1.211 50.878 52.037 0.088 0.000 0.777 215 A CB 0.103 19.168 19.000 0.108 0.000 1.013 215 A HN 0.128 nan 8.150 nan 0.000 0.493 216 P HA -0.182 nan 4.420 nan 0.000 0.217 216 P C 1.036 178.322 177.300 -0.024 0.000 1.151 216 P CA 1.299 64.377 63.100 -0.038 0.000 0.849 216 P CB 0.024 31.691 31.700 -0.055 0.000 0.787 217 L N -2.028 119.186 121.223 -0.015 0.000 2.554 217 L HA 0.082 4.421 4.340 -0.001 0.000 0.226 217 L C 0.371 177.230 176.870 -0.018 0.000 1.137 217 L CA 0.109 54.940 54.840 -0.015 0.000 0.863 217 L CB -0.420 41.632 42.059 -0.011 0.000 0.985 217 L HN -0.037 nan 8.230 nan 0.000 0.451 218 R N 1.139 121.628 120.500 -0.018 0.000 3.525 218 R HA -0.183 4.156 4.340 -0.001 0.000 0.276 218 R C -0.233 176.045 176.300 -0.037 0.000 1.116 218 R CA 0.777 56.864 56.100 -0.023 0.000 0.745 218 R CB -2.379 27.910 30.300 -0.018 0.000 1.185 218 R HN 0.687 nan 8.270 nan 0.000 0.454 219 R N -2.024 118.445 120.500 -0.051 0.000 2.728 219 R HA 0.420 4.760 4.340 -0.001 0.000 0.274 219 R C -0.920 175.308 176.300 -0.119 0.000 1.030 219 R CA -1.089 54.963 56.100 -0.081 0.000 0.876 219 R CB 0.828 31.100 30.300 -0.048 0.000 1.259 219 R HN -0.112 nan 8.270 nan 0.000 0.468 220 N N 0.616 119.200 118.700 -0.194 0.000 2.467 220 N HA 0.262 5.001 4.740 -0.001 0.000 0.262 220 N C 0.223 175.691 175.510 -0.070 0.000 1.234 220 N CA -0.260 52.666 53.050 -0.208 0.000 0.952 220 N CB 0.868 39.097 38.487 -0.430 0.000 1.158 220 N HN 0.492 nan 8.380 nan 0.000 0.463 221 I N -1.908 118.648 120.570 -0.024 0.000 3.021 221 I HA 0.348 4.517 4.170 -0.001 0.000 0.303 221 I C 0.909 177.059 176.117 0.056 0.000 1.044 221 I CA -0.575 60.739 61.300 0.023 0.000 1.266 221 I CB 0.698 38.724 38.000 0.042 0.000 1.447 221 I HN 0.402 nan 8.210 nan 0.000 0.593 222 T N -0.026 114.563 114.554 0.059 0.000 2.950 222 T HA 0.302 4.651 4.350 -0.001 0.000 0.288 222 T C 0.613 175.358 174.700 0.074 0.000 1.035 222 T CA -0.261 61.883 62.100 0.074 0.000 1.028 222 T CB 1.662 70.565 68.868 0.059 0.000 1.109 222 T HN 0.900 nan 8.240 nan 0.000 0.514 223 Q N 0.410 120.259 119.800 0.082 0.000 2.167 223 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 223 Q C 1.261 177.298 176.000 0.063 0.000 0.970 223 Q CA 1.636 57.487 55.803 0.080 0.000 0.855 223 Q CB -0.379 28.414 28.738 0.093 0.000 0.911 223 Q HN 0.758 nan 8.270 nan 0.000 0.438 224 E N 1.506 121.739 120.200 0.055 0.000 2.153 224 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 224 E C 1.633 178.251 176.600 0.030 0.000 0.988 224 E CA 1.502 57.924 56.400 0.038 0.000 0.811 224 E CB 0.016 29.737 29.700 0.035 0.000 0.746 224 E HN 0.568 nan 8.360 nan 0.000 0.466 225 E N -0.173 120.048 120.200 0.035 0.000 2.150 225 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 225 E C 1.939 178.558 176.600 0.033 0.000 0.985 225 E CA 0.941 57.358 56.400 0.029 0.000 0.814 225 E CB 0.116 29.835 29.700 0.030 0.000 0.752 225 E HN 0.084 nan 8.360 nan 0.000 0.466 226 V N 0.671 120.610 119.914 0.041 0.000 2.307 226 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 226 V C 2.361 178.474 176.094 0.032 0.000 1.045 226 V CA 1.914 64.240 62.300 0.042 0.000 1.024 226 V CB -0.998 30.856 31.823 0.052 0.000 0.651 226 V HN 0.396 nan 8.190 nan 0.000 0.449 227 G N 0.493 109.308 108.800 0.025 0.000 2.476 227 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 227 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 227 G C 1.438 176.343 174.900 0.008 0.000 1.164 227 G CA 1.086 46.189 45.100 0.005 0.000 0.768 227 G HN 0.510 nan 8.290 nan 0.000 0.560 228 N N 0.163 118.873 118.700 0.016 0.000 2.166 228 N HA -0.081 4.658 4.740 -0.001 0.000 0.186 228 N C 2.044 177.587 175.510 0.055 0.000 1.019 228 N CA 0.925 53.990 53.050 0.024 0.000 0.856 228 N CB -0.361 38.134 38.487 0.013 0.000 0.993 228 N HN 0.298 nan 8.380 nan 0.000 0.426 229 L N 0.942 122.197 121.223 0.054 0.000 2.056 229 L HA 0.076 4.415 4.340 -0.001 0.000 0.207 229 L C 2.079 179.014 176.870 0.108 0.000 1.078 229 L CA 1.653 56.550 54.840 0.096 0.000 0.749 229 L CB -1.136 40.963 42.059 0.067 0.000 0.901 229 L HN 0.115 nan 8.230 nan 0.000 0.433 230 G N -0.218 108.611 108.800 0.049 0.000 2.446 230 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.217 230 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.217 230 G C 1.585 176.464 174.900 -0.036 0.000 1.168 230 G CA 1.032 46.137 45.100 0.008 0.000 0.771 230 G HN 0.420 nan 8.290 nan 0.000 0.551 231 L N -0.026 121.183 121.223 -0.023 0.000 1.990 231 L HA -0.027 4.313 4.340 -0.001 0.000 0.213 231 L C 2.480 179.322 176.870 -0.047 0.000 1.072 231 L CA 2.132 56.936 54.840 -0.061 0.000 0.755 231 L CB -0.906 41.142 42.059 -0.018 0.000 0.889 231 L HN 0.243 nan 8.230 nan 0.000 0.432 232 F N -0.266 119.634 119.950 -0.083 0.000 2.069 232 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 232 F C 2.121 177.874 175.800 -0.078 0.000 1.113 232 F CA 2.043 60.002 58.000 -0.067 0.000 1.214 232 F CB -0.527 38.450 39.000 -0.039 0.000 0.978 232 F HN 0.083 nan 8.300 nan 0.000 0.474 233 L N -0.229 120.859 121.223 -0.226 0.000 2.083 233 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 233 L C 2.460 179.137 176.870 -0.320 0.000 1.083 233 L CA 1.203 55.855 54.840 -0.314 0.000 0.752 233 L CB -0.662 41.355 42.059 -0.070 0.000 0.899 233 L HN 0.268 nan 8.230 nan 0.000 0.433 234 L N -0.831 120.204 121.223 -0.312 0.000 2.179 234 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 234 L C 1.754 178.346 176.870 -0.463 0.000 1.096 234 L CA 0.078 54.660 54.840 -0.431 0.000 0.779 234 L CB -0.365 41.278 42.059 -0.694 0.000 0.922 234 L HN 0.300 nan 8.230 nan 0.000 0.443 235 S N -0.145 115.314 115.700 -0.401 0.000 2.580 235 S HA 0.084 4.554 4.470 -0.001 0.000 0.266 235 S C -1.662 172.830 174.600 -0.180 0.000 1.354 235 S CA -0.983 57.068 58.200 -0.248 0.000 1.008 235 S CB 0.285 63.382 63.200 -0.171 0.000 0.898 235 S HN -0.072 nan 8.310 nan 0.000 0.555 236 P HA 0.085 nan 4.420 nan 0.000 0.230 236 P C 1.123 178.373 177.300 -0.083 0.000 1.158 236 P CA 0.563 63.630 63.100 -0.056 0.000 0.769 236 P CB -0.146 31.551 31.700 -0.005 0.000 0.807 237 L N -1.110 120.051 121.223 -0.104 0.000 2.265 237 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 237 L C 1.798 178.563 176.870 -0.174 0.000 1.117 237 L CA 1.168 55.980 54.840 -0.046 0.000 0.782 237 L CB -0.751 41.382 42.059 0.123 0.000 0.914 237 L HN -0.025 nan 8.230 nan 0.000 0.441 238 A N -0.786 121.754 122.820 -0.466 0.000 2.577 238 A HA 0.146 4.465 4.320 -0.001 0.000 0.280 238 A C 1.874 179.323 177.584 -0.224 0.000 1.331 238 A CA 0.301 52.023 52.037 -0.524 0.000 0.935 238 A CB -0.248 18.163 19.000 -0.982 0.000 1.082 238 A HN 0.360 nan 8.150 nan 0.000 0.525 239 S N -1.309 114.316 115.700 -0.126 0.000 2.507 239 S HA -0.018 4.451 4.470 -0.001 0.000 0.235 239 S C 1.524 176.102 174.600 -0.036 0.000 0.988 239 S CA 1.087 59.247 58.200 -0.066 0.000 0.944 239 S CB -0.262 62.916 63.200 -0.037 0.000 0.762 239 S HN 0.642 nan 8.310 nan 0.000 0.526 240 G N 0.579 109.364 108.800 -0.024 0.000 3.088 240 G HA2 0.414 4.374 3.960 -0.001 0.000 0.217 240 G HA3 0.414 4.374 3.960 -0.001 0.000 0.217 240 G C 0.234 175.134 174.900 0.000 0.000 1.159 240 G CA -0.393 44.705 45.100 -0.004 0.000 0.760 240 G HN 0.534 nan 8.290 nan 0.000 0.550 241 I N 1.217 121.777 120.570 -0.015 0.000 2.354 241 I HA 0.408 4.577 4.170 -0.001 0.000 0.286 241 I C -0.416 175.693 176.117 -0.013 0.000 1.007 241 I CA -0.277 61.022 61.300 -0.003 0.000 1.167 241 I CB 2.057 40.060 38.000 0.005 0.000 1.320 241 I HN -0.135 nan 8.210 nan 0.000 0.458 242 T N 3.400 117.955 114.554 0.002 0.000 2.923 242 T HA 0.582 4.932 4.350 -0.001 0.000 0.311 242 T C 0.369 175.075 174.700 0.011 0.000 1.183 242 T CA 0.344 62.446 62.100 0.003 0.000 1.020 242 T CB 1.608 70.477 68.868 0.001 0.000 1.165 242 T HN 0.940 nan 8.240 nan 0.000 0.482 243 G N 2.326 111.133 108.800 0.011 0.000 2.136 243 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.242 243 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.242 243 G C -0.183 174.727 174.900 0.016 0.000 0.989 243 G CA 0.564 45.671 45.100 0.012 0.000 0.682 243 G HN 0.842 nan 8.290 nan 0.000 0.522 244 E N -0.286 119.926 120.200 0.020 0.000 2.202 244 E HA 0.646 4.995 4.350 -0.001 0.000 0.272 244 E C -0.088 176.524 176.600 0.020 0.000 0.951 244 E CA -0.696 55.722 56.400 0.029 0.000 0.813 244 E CB 1.831 31.555 29.700 0.040 0.000 1.151 244 E HN 0.322 nan 8.360 nan 0.000 0.398 245 V N 4.663 124.589 119.914 0.020 0.000 2.328 245 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 245 V C -0.588 175.490 176.094 -0.027 0.000 1.021 245 V CA -0.826 61.455 62.300 -0.033 0.000 0.838 245 V CB 1.285 33.073 31.823 -0.059 0.000 0.999 245 V HN 0.523 nan 8.190 nan 0.000 0.447 246 V N 5.540 125.423 119.914 -0.051 0.000 2.398 246 V HA 0.419 4.539 4.120 -0.001 0.000 0.286 246 V C -0.663 175.377 176.094 -0.089 0.000 1.026 246 V CA -0.815 61.487 62.300 0.005 0.000 0.868 246 V CB 1.314 33.170 31.823 0.054 0.000 0.982 246 V HN 0.701 nan 8.190 nan 0.000 0.443 247 Y N 2.929 123.173 120.300 -0.094 0.000 2.313 247 Y HA 0.480 5.030 4.550 -0.001 0.000 0.332 247 Y C 0.303 176.175 175.900 -0.047 0.000 1.071 247 Y CA -0.129 57.882 58.100 -0.148 0.000 1.169 247 Y CB 1.806 40.002 38.460 -0.441 0.000 1.192 247 Y HN 0.392 nan 8.280 nan 0.000 0.487 248 V N 5.580 125.552 119.914 0.098 0.000 2.320 248 V HA 0.320 4.439 4.120 -0.001 0.000 0.268 248 V C -0.827 175.333 176.094 0.110 0.000 1.021 248 V CA -0.277 62.077 62.300 0.089 0.000 0.813 248 V CB 0.402 32.257 31.823 0.054 0.000 1.054 248 V HN 0.936 nan 8.190 nan 0.000 0.444 249 D N 4.449 124.934 120.400 0.141 0.000 2.651 249 D HA 0.245 4.884 4.640 -0.001 0.000 0.280 249 D C 0.639 177.007 176.300 0.114 0.000 1.496 249 D CA 0.320 54.407 54.000 0.145 0.000 0.792 249 D CB 0.463 41.398 40.800 0.224 0.000 1.144 249 D HN 1.110 nan 8.370 nan 0.000 0.470 250 A N 0.087 122.954 122.820 0.078 0.000 2.826 250 A HA 0.056 4.376 4.320 -0.001 0.000 0.274 250 A C 1.826 179.436 177.584 0.044 0.000 1.443 250 A CA 1.449 53.514 52.037 0.047 0.000 0.833 250 A CB -2.240 16.773 19.000 0.021 0.000 1.023 250 A HN 1.641 nan 8.150 nan 0.000 0.600 251 G N -3.107 105.731 108.800 0.064 0.000 2.168 251 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.263 251 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.263 251 G C 0.777 175.627 174.900 -0.084 0.000 0.977 251 G CA 1.565 46.657 45.100 -0.013 0.000 0.659 251 G HN 2.044 nan 8.290 nan 0.000 0.533 252 Y N 1.462 121.698 120.300 -0.107 0.000 2.114 252 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 252 Y C 2.644 178.348 175.900 -0.325 0.000 1.165 252 Y CA 2.825 60.828 58.100 -0.162 0.000 1.148 252 Y CB -0.544 37.855 38.460 -0.101 0.000 0.972 252 Y HN 0.736 nan 8.280 nan 0.000 0.504 253 H N -0.461 118.248 119.070 -0.602 0.000 2.518 253 H HA -0.132 4.423 4.556 -0.001 0.000 0.292 253 H C 1.893 176.778 175.328 -0.738 0.000 1.068 253 H CA 1.671 57.022 56.048 -1.162 0.000 1.275 253 H CB -0.968 27.912 29.762 -1.470 0.000 1.375 253 H HN 0.575 nan 8.280 nan 0.000 0.563 254 I N -1.935 118.012 120.570 -1.038 0.000 3.251 254 I HA 0.093 4.263 4.170 -0.001 0.000 0.277 254 I C 0.124 175.980 176.117 -0.435 0.000 1.268 254 I CA -0.052 60.814 61.300 -0.724 0.000 1.449 254 I CB -0.032 37.611 38.000 -0.596 0.000 1.083 254 I HN 0.059 nan 8.210 nan 0.000 0.464 255 M N 2.758 122.086 119.600 -0.454 0.000 2.211 255 M HA 0.384 4.863 4.480 -0.001 0.000 0.356 255 M C 0.551 176.692 176.300 -0.264 0.000 1.216 255 M CA -0.018 55.079 55.300 -0.338 0.000 1.134 255 M CB 0.582 32.958 32.600 -0.374 0.000 1.564 255 M HN 0.167 nan 8.290 nan 0.000 0.463 256 G N 2.809 111.506 108.800 -0.172 0.000 2.488 256 G HA2 0.807 4.767 3.960 -0.001 0.000 0.318 256 G HA3 0.807 4.767 3.960 -0.001 0.000 0.318 256 G C -0.412 174.433 174.900 -0.092 0.000 1.188 256 G CA -0.548 44.484 45.100 -0.113 0.000 0.944 256 G HN 0.745 nan 8.290 nan 0.000 0.495 257 M N 0.000 119.566 119.600 -0.057 0.000 2.572 257 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 257 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 257 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 257 M HN 0.000 nan 8.290 nan 0.000 0.411