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 3lwd_1_A DATA FIRST_RESID 3 DATA SEQUENCE NTTQEGRQRL AERLADTVAQ ALEADLAKRE RALLVVSGGS TPKPFFTSLA DATA SEQUENCE AKALPWARVD VTLADERWVT ADDADSNARL VRETLLVGPA AEACFHPLTT DATA SEQUENCE DDDTPEAGVE TVAERLESLP WPASAVILGX GGDGHTASLF PDSEQLATAL DATA SEQUENCE ETTSAAVVVH APSVPQARIT LSASRLADAG LHVLHITGND KRRVLAEALA DATA SEQUENCE GDDVRQLPIR AFLSQPIATY WAP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.500 175.510 -0.016 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 3 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 4 T N -0.676 113.869 114.554 -0.015 0.000 2.867 4 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 4 T C 1.379 176.061 174.700 -0.029 0.000 1.057 4 T CA 2.304 64.394 62.100 -0.016 0.000 1.136 4 T CB -0.210 68.652 68.868 -0.010 0.000 0.874 4 T HN 0.573 nan 8.240 nan 0.000 0.466 5 T N 1.301 115.834 114.554 -0.035 0.000 2.708 5 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 5 T C 2.014 176.677 174.700 -0.062 0.000 1.037 5 T CA 1.544 63.610 62.100 -0.058 0.000 1.146 5 T CB -0.385 68.451 68.868 -0.053 0.000 0.865 5 T HN 0.310 nan 8.240 nan 0.000 0.435 6 Q N 1.029 120.803 119.800 -0.043 0.000 2.084 6 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 6 Q C 2.180 178.162 176.000 -0.029 0.000 0.978 6 Q CA 1.565 57.346 55.803 -0.037 0.000 0.844 6 Q CB -0.227 28.496 28.738 -0.025 0.000 0.898 6 Q HN 0.598 nan 8.270 nan 0.000 0.426 7 E N -1.305 118.881 120.200 -0.024 0.000 2.085 7 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 7 E C 1.818 178.406 176.600 -0.019 0.000 0.994 7 E CA 1.017 57.408 56.400 -0.016 0.000 0.801 7 E CB -0.394 29.299 29.700 -0.011 0.000 0.743 7 E HN 0.553 nan 8.360 nan 0.000 0.453 8 G N 0.896 109.674 108.800 -0.036 0.000 2.418 8 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 8 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 8 G C 1.529 176.399 174.900 -0.051 0.000 1.158 8 G CA 0.586 45.657 45.100 -0.048 0.000 0.771 8 G HN 0.108 nan 8.290 nan 0.000 0.545 9 R N -0.444 120.019 120.500 -0.062 0.000 2.092 9 R HA -0.025 4.314 4.340 -0.000 0.000 0.231 9 R C 2.607 178.916 176.300 0.015 0.000 1.119 9 R CA 1.339 57.415 56.100 -0.040 0.000 0.970 9 R CB -0.234 30.027 30.300 -0.064 0.000 0.864 9 R HN 0.381 nan 8.270 nan 0.000 0.440 10 Q N 1.177 120.982 119.800 0.007 0.000 2.050 10 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 10 Q C 2.018 178.038 176.000 0.033 0.000 0.980 10 Q CA 1.723 57.540 55.803 0.023 0.000 0.840 10 Q CB -0.114 28.631 28.738 0.012 0.000 0.898 10 Q HN 0.144 nan 8.270 nan 0.000 0.424 11 R N -0.620 119.894 120.500 0.024 0.000 2.073 11 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 11 R C 2.231 178.560 176.300 0.049 0.000 1.134 11 R CA 1.455 57.574 56.100 0.031 0.000 0.952 11 R CB -0.503 29.808 30.300 0.019 0.000 0.850 11 R HN 0.406 nan 8.270 nan 0.000 0.433 12 L N 0.701 121.953 121.223 0.049 0.000 2.042 12 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 12 L C 2.280 179.192 176.870 0.070 0.000 1.076 12 L CA 2.258 57.150 54.840 0.087 0.000 0.749 12 L CB -0.606 41.503 42.059 0.082 0.000 0.893 12 L HN 0.282 nan 8.230 nan 0.000 0.432 13 A N -1.028 121.820 122.820 0.046 0.000 1.933 13 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 13 A C 2.149 179.781 177.584 0.080 0.000 1.175 13 A CA 1.752 53.806 52.037 0.028 0.000 0.628 13 A CB -0.589 18.486 19.000 0.126 0.000 0.814 13 A HN 0.628 nan 8.150 nan 0.000 0.444 14 E N -0.633 119.613 120.200 0.077 0.000 2.072 14 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 14 E C 2.283 178.931 176.600 0.081 0.000 0.985 14 E CA 0.808 57.255 56.400 0.079 0.000 0.801 14 E CB -0.111 29.625 29.700 0.059 0.000 0.750 14 E HN 0.351 nan 8.360 nan 0.000 0.452 15 R N 0.500 121.052 120.500 0.087 0.000 2.092 15 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 15 R C 2.423 178.778 176.300 0.091 0.000 1.119 15 R CA 0.617 56.789 56.100 0.120 0.000 0.970 15 R CB -0.790 29.615 30.300 0.174 0.000 0.864 15 R HN 0.191 nan 8.270 nan 0.000 0.440 16 L N 1.053 122.246 121.223 -0.051 0.000 2.046 16 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 16 L C 2.224 179.035 176.870 -0.099 0.000 1.077 16 L CA 1.983 56.556 54.840 -0.445 0.000 0.747 16 L CB -0.855 40.654 42.059 -0.918 0.000 0.896 16 L HN 0.144 nan 8.230 nan 0.000 0.432 17 A N -0.741 122.183 122.820 0.173 0.000 1.940 17 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 17 A C 1.998 179.672 177.584 0.151 0.000 1.176 17 A CA 1.943 54.155 52.037 0.292 0.000 0.631 17 A CB -0.874 18.255 19.000 0.216 0.000 0.814 17 A HN 0.548 nan 8.150 nan 0.000 0.446 18 D N -0.475 119.980 120.400 0.092 0.000 2.104 18 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 18 D C 2.079 178.408 176.300 0.048 0.000 0.994 18 D CA 1.965 56.004 54.000 0.064 0.000 0.830 18 D CB -0.795 40.041 40.800 0.060 0.000 0.959 18 D HN 0.412 nan 8.370 nan 0.000 0.452 19 T N 0.632 115.209 114.554 0.037 0.000 2.684 19 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 19 T C 2.250 176.957 174.700 0.012 0.000 1.036 19 T CA 0.965 63.078 62.100 0.022 0.000 1.148 19 T CB -0.378 68.492 68.868 0.003 0.000 0.863 19 T HN -0.025 nan 8.240 nan 0.000 0.436 20 V N 1.587 121.521 119.914 0.033 0.000 2.358 20 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 20 V C 2.890 179.009 176.094 0.042 0.000 1.047 20 V CA 1.529 63.871 62.300 0.071 0.000 1.035 20 V CB -1.216 30.746 31.823 0.231 0.000 0.658 20 V HN 0.524 nan 8.190 nan 0.000 0.452 21 A N -0.738 122.109 122.820 0.045 0.000 1.902 21 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 21 A C 2.195 179.736 177.584 -0.071 0.000 1.181 21 A CA 1.610 53.624 52.037 -0.037 0.000 0.623 21 A CB -0.439 18.558 19.000 -0.005 0.000 0.818 21 A HN 0.514 nan 8.150 nan 0.000 0.443 22 Q N -0.579 119.202 119.800 -0.031 0.000 2.119 22 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 22 Q C 2.442 178.417 176.000 -0.041 0.000 0.972 22 Q CA 1.486 57.269 55.803 -0.035 0.000 0.847 22 Q CB -0.753 27.979 28.738 -0.010 0.000 0.903 22 Q HN 0.658 nan 8.270 nan 0.000 0.433 23 A N 0.937 123.738 122.820 -0.031 0.000 1.908 23 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 23 A C 2.270 179.818 177.584 -0.059 0.000 1.181 23 A CA 1.205 53.222 52.037 -0.034 0.000 0.627 23 A CB -0.761 18.224 19.000 -0.024 0.000 0.818 23 A HN 0.313 nan 8.150 nan 0.000 0.445 24 L N -0.773 120.398 121.223 -0.086 0.000 2.017 24 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 24 L C 2.652 179.438 176.870 -0.141 0.000 1.073 24 L CA 1.689 56.448 54.840 -0.134 0.000 0.745 24 L CB -0.610 41.318 42.059 -0.218 0.000 0.894 24 L HN 0.463 nan 8.230 nan 0.000 0.432 25 E N 0.051 120.167 120.200 -0.140 0.000 2.110 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 25 E C 2.286 178.837 176.600 -0.082 0.000 0.988 25 E CA 1.124 57.451 56.400 -0.122 0.000 0.804 25 E CB -0.148 29.486 29.700 -0.110 0.000 0.745 25 E HN 0.513 nan 8.360 nan 0.000 0.458 26 A N 1.558 124.340 122.820 -0.063 0.000 1.902 26 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 26 A C 1.954 179.512 177.584 -0.043 0.000 1.181 26 A CA 1.564 53.575 52.037 -0.043 0.000 0.623 26 A CB -0.283 18.699 19.000 -0.029 0.000 0.818 26 A HN 0.120 nan 8.150 nan 0.000 0.443 27 D N -0.075 120.293 120.400 -0.053 0.000 2.103 27 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 27 D C 1.915 178.182 176.300 -0.055 0.000 0.978 27 D CA 0.950 54.920 54.000 -0.050 0.000 0.829 27 D CB -0.139 40.625 40.800 -0.060 0.000 0.981 27 D HN 0.420 nan 8.370 nan 0.000 0.464 28 L N 0.567 121.746 121.223 -0.073 0.000 2.265 28 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 28 L C 2.409 179.246 176.870 -0.055 0.000 1.117 28 L CA 0.747 55.544 54.840 -0.073 0.000 0.782 28 L CB -0.236 41.761 42.059 -0.102 0.000 0.914 28 L HN -0.029 nan 8.230 nan 0.000 0.441 29 A N -0.249 122.542 122.820 -0.049 0.000 2.119 29 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 29 A C 2.210 179.777 177.584 -0.027 0.000 1.153 29 A CA 1.163 53.178 52.037 -0.037 0.000 0.692 29 A CB -0.076 18.904 19.000 -0.033 0.000 0.799 29 A HN 0.373 nan 8.150 nan 0.000 0.458 30 K N -1.520 118.863 120.400 -0.027 0.000 2.399 30 K HA 0.212 4.532 4.320 -0.000 0.000 0.196 30 K C 0.182 176.771 176.600 -0.018 0.000 1.117 30 K CA 0.150 56.426 56.287 -0.019 0.000 0.965 30 K CB 0.701 33.192 32.500 -0.015 0.000 0.983 30 K HN 0.251 nan 8.250 nan 0.000 0.531 31 R N 0.117 120.602 120.500 -0.025 0.000 2.837 31 R HA 0.123 4.463 4.340 -0.000 0.000 0.271 31 R C 0.263 176.546 176.300 -0.028 0.000 0.993 31 R CA -0.478 55.608 56.100 -0.023 0.000 0.931 31 R CB 1.613 31.898 30.300 -0.025 0.000 1.206 31 R HN -0.159 nan 8.270 nan 0.000 0.474 32 E N 1.259 121.445 120.200 -0.022 0.000 2.107 32 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 32 E C -0.296 176.288 176.600 -0.027 0.000 0.982 32 E CA 1.542 57.929 56.400 -0.021 0.000 0.809 32 E CB 0.428 30.121 29.700 -0.013 0.000 0.756 32 E HN 0.282 nan 8.360 nan 0.000 0.459 33 R N -0.873 119.608 120.500 -0.032 0.000 2.807 33 R HA 0.753 5.093 4.340 -0.000 0.000 0.276 33 R C -1.066 175.197 176.300 -0.063 0.000 0.979 33 R CA -0.533 55.542 56.100 -0.041 0.000 0.928 33 R CB 2.180 32.461 30.300 -0.031 0.000 1.191 33 R HN 0.052 nan 8.270 nan 0.000 0.471 34 A N 1.683 124.459 122.820 -0.074 0.000 2.350 34 A HA 0.751 5.071 4.320 -0.000 0.000 0.318 34 A C -1.594 175.920 177.584 -0.117 0.000 1.132 34 A CA -0.620 51.358 52.037 -0.097 0.000 0.811 34 A CB 1.507 20.446 19.000 -0.102 0.000 1.313 34 A HN 0.480 nan 8.150 nan 0.000 0.454 35 L N 0.989 122.113 121.223 -0.164 0.000 2.409 35 L HA 0.763 5.103 4.340 -0.000 0.000 0.272 35 L C -1.612 175.153 176.870 -0.175 0.000 0.980 35 L CA -0.557 54.145 54.840 -0.230 0.000 0.826 35 L CB 1.711 43.485 42.059 -0.476 0.000 1.268 35 L HN 0.672 nan 8.230 nan 0.000 0.407 36 L N 6.114 127.282 121.223 -0.091 0.000 2.333 36 L HA 0.749 5.089 4.340 -0.000 0.000 0.280 36 L C -1.327 175.543 176.870 0.000 0.000 1.004 36 L CA -0.322 54.512 54.840 -0.009 0.000 0.820 36 L CB 1.931 44.050 42.059 0.099 0.000 1.247 36 L HN 0.409 nan 8.230 nan 0.000 0.416 37 V N 6.016 125.939 119.914 0.015 0.000 2.384 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.287 37 V C -0.091 176.089 176.094 0.144 0.000 1.020 37 V CA -0.454 61.889 62.300 0.071 0.000 0.850 37 V CB 1.571 33.443 31.823 0.082 0.000 0.987 37 V HN 0.685 nan 8.190 nan 0.000 0.436 38 V N 2.208 122.244 119.914 0.203 0.000 3.019 38 V HA 0.859 4.979 4.120 -0.000 0.000 0.317 38 V C -0.107 176.158 176.094 0.286 0.000 1.094 38 V CA -0.451 62.033 62.300 0.307 0.000 1.000 38 V CB 2.229 34.320 31.823 0.447 0.000 1.060 38 V HN 0.676 nan 8.190 nan 0.000 0.443 39 S N 0.392 116.279 115.700 0.312 0.000 2.621 39 S HA 0.844 5.313 4.470 -0.000 0.000 0.302 39 S C 0.360 175.129 174.600 0.282 0.000 1.093 39 S CA 0.038 58.376 58.200 0.230 0.000 1.017 39 S CB 1.594 64.868 63.200 0.122 0.000 1.077 39 S HN 1.396 nan 8.310 nan 0.000 0.517 40 G N -0.166 108.761 108.800 0.211 0.000 2.509 40 G HA2 0.682 4.641 3.960 -0.000 0.000 0.269 40 G HA3 0.682 4.641 3.960 -0.000 0.000 0.269 40 G C 0.365 175.325 174.900 0.100 0.000 1.416 40 G CA -0.081 45.133 45.100 0.191 0.000 1.052 40 G HN 1.362 nan 8.290 nan 0.000 0.542 41 G N -1.976 106.873 108.800 0.082 0.000 2.685 41 G HA2 0.160 4.120 3.960 -0.000 0.000 0.387 41 G HA3 0.160 4.120 3.960 -0.000 0.000 0.387 41 G C 1.025 175.917 174.900 -0.013 0.000 1.324 41 G CA 0.740 45.861 45.100 0.035 0.000 0.878 41 G HN 1.753 nan 8.290 nan 0.000 0.527 42 S N -1.882 113.798 115.700 -0.033 0.000 2.425 42 S HA 0.023 4.492 4.470 -0.000 0.000 0.225 42 S C 2.214 176.745 174.600 -0.114 0.000 1.024 42 S CA 2.037 60.204 58.200 -0.056 0.000 0.951 42 S CB -0.289 62.889 63.200 -0.038 0.000 0.796 42 S HN 1.135 nan 8.310 nan 0.000 0.498 43 T N 3.775 118.234 114.554 -0.159 0.000 2.699 43 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 43 T C -0.810 173.728 174.700 -0.270 0.000 1.036 43 T CA 1.719 63.658 62.100 -0.268 0.000 1.147 43 T CB -1.442 67.191 68.868 -0.392 0.000 0.862 43 T HN 0.429 nan 8.240 nan 0.000 0.446 44 P HA 0.041 nan 4.420 nan 0.000 0.226 44 P C 1.197 178.221 177.300 -0.460 0.000 1.153 44 P CA 0.817 63.700 63.100 -0.361 0.000 0.777 44 P CB -0.046 31.135 31.700 -0.865 0.000 0.794 45 K N 0.399 120.629 120.400 -0.284 0.000 2.034 45 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 45 K C -0.467 176.114 176.600 -0.031 0.000 1.051 45 K CA 2.251 58.462 56.287 -0.126 0.000 0.931 45 K CB -1.931 30.542 32.500 -0.046 0.000 0.715 45 K HN 0.319 nan 8.250 nan 0.000 0.446 46 P HA -0.167 nan 4.420 nan 0.000 0.221 46 P C 1.296 178.654 177.300 0.098 0.000 1.150 46 P CA 1.089 64.219 63.100 0.050 0.000 0.800 46 P CB -0.047 31.687 31.700 0.055 0.000 0.787 47 F N 0.724 120.658 119.950 -0.028 0.000 2.113 47 F HA -0.128 4.399 4.527 0.000 0.000 0.297 47 F C 1.927 177.798 175.800 0.119 0.000 1.103 47 F CA 1.171 59.158 58.000 -0.021 0.000 1.248 47 F CB -1.160 37.779 39.000 -0.101 0.000 0.999 47 F HN -0.315 nan 8.300 nan 0.000 0.475 48 F N 1.328 121.018 119.950 -0.433 0.000 2.095 48 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 48 F C 2.699 178.311 175.800 -0.313 0.000 1.104 48 F CA 1.732 59.438 58.000 -0.490 0.000 1.232 48 F CB -1.842 37.000 39.000 -0.262 0.000 0.987 48 F HN -0.014 nan 8.300 nan 0.000 0.475 49 T N -1.219 113.346 114.554 0.018 0.000 2.746 49 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 49 T C 2.359 177.039 174.700 -0.033 0.000 1.039 49 T CA 1.626 63.713 62.100 -0.021 0.000 1.142 49 T CB -0.470 68.397 68.868 -0.001 0.000 0.866 49 T HN 0.236 nan 8.240 nan 0.000 0.444 50 S N 0.714 116.406 115.700 -0.013 0.000 2.355 50 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 50 S C 1.976 176.584 174.600 0.012 0.000 1.031 50 S CA 0.691 58.900 58.200 0.014 0.000 0.993 50 S CB -0.424 62.809 63.200 0.055 0.000 0.859 50 S HN 0.302 nan 8.310 nan 0.000 0.453 51 L N 2.040 123.238 121.223 -0.043 0.000 2.083 51 L HA 0.170 4.510 4.340 -0.000 0.000 0.209 51 L C 2.430 179.336 176.870 0.059 0.000 1.083 51 L CA 2.024 56.874 54.840 0.017 0.000 0.752 51 L CB -1.258 40.712 42.059 -0.148 0.000 0.899 51 L HN 0.319 nan 8.230 nan 0.000 0.433 52 A N -0.481 122.262 122.820 -0.129 0.000 1.978 52 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 52 A C 2.306 179.805 177.584 -0.141 0.000 1.170 52 A CA 1.609 53.478 52.037 -0.280 0.000 0.636 52 A CB -1.003 17.825 19.000 -0.286 0.000 0.810 52 A HN 0.553 nan 8.150 nan 0.000 0.448 53 A N -0.921 121.884 122.820 -0.024 0.000 2.208 53 A HA 0.135 4.455 4.320 -0.000 0.000 0.209 53 A C 0.824 178.473 177.584 0.109 0.000 1.161 53 A CA 0.074 52.124 52.037 0.021 0.000 0.782 53 A CB -0.065 18.940 19.000 0.009 0.000 0.816 53 A HN 0.283 nan 8.150 nan 0.000 0.477 54 K N 0.909 121.435 120.400 0.211 0.000 2.350 54 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 54 K C -0.049 176.722 176.600 0.285 0.000 1.027 54 K CA 0.226 56.645 56.287 0.221 0.000 0.969 54 K CB 0.857 33.486 32.500 0.216 0.000 0.954 54 K HN 0.173 nan 8.250 nan 0.000 0.474 55 A N 4.861 127.761 122.820 0.134 0.000 2.539 55 A HA 0.310 4.630 4.320 -0.000 0.000 0.306 55 A C -0.312 177.264 177.584 -0.013 0.000 1.392 55 A CA -0.264 51.831 52.037 0.096 0.000 1.060 55 A CB -0.434 18.596 19.000 0.050 0.000 1.134 55 A HN 0.705 nan 8.150 nan 0.000 0.542 56 L N 3.553 124.711 121.223 -0.108 0.000 2.393 56 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 56 L C -2.497 174.150 176.870 -0.371 0.000 1.002 56 L CA -2.350 52.242 54.840 -0.412 0.000 0.818 56 L CB 2.993 44.492 42.059 -0.934 0.000 1.369 56 L HN 0.276 nan 8.230 nan 0.000 0.412 57 P HA 0.118 nan 4.420 nan 0.000 0.241 57 P C -0.272 176.949 177.300 -0.132 0.000 1.760 57 P CA 0.208 63.218 63.100 -0.149 0.000 1.081 57 P CB -0.312 31.318 31.700 -0.117 0.000 1.975 58 W N 1.677 122.961 121.300 -0.027 0.000 2.392 58 W HA -0.148 4.512 4.660 0.000 0.000 0.279 58 W C 2.276 178.779 176.519 -0.027 0.000 1.225 58 W CA 0.818 58.144 57.345 -0.031 0.000 1.233 58 W CB -0.676 28.760 29.460 -0.040 0.000 1.122 58 W HN 0.210 nan 8.180 nan 0.000 0.561 59 A N 0.461 123.390 122.820 0.183 0.000 2.076 59 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 59 A C 1.799 179.426 177.584 0.071 0.000 1.160 59 A CA 1.292 53.392 52.037 0.104 0.000 0.653 59 A CB -0.505 18.533 19.000 0.064 0.000 0.801 59 A HN 0.364 nan 8.150 nan 0.000 0.455 60 R N -1.057 119.470 120.500 0.044 0.000 2.388 60 R HA 0.253 4.593 4.340 -0.000 0.000 0.247 60 R C -0.818 175.488 176.300 0.011 0.000 0.931 60 R CA -0.106 56.001 56.100 0.012 0.000 1.082 60 R CB 0.553 30.839 30.300 -0.023 0.000 1.135 60 R HN 0.268 nan 8.270 nan 0.000 0.525 61 V N 1.531 121.483 119.914 0.063 0.000 2.417 61 V HA 0.195 4.315 4.120 -0.000 0.000 0.291 61 V C -0.356 175.814 176.094 0.126 0.000 1.024 61 V CA -0.876 61.471 62.300 0.079 0.000 0.861 61 V CB 1.964 33.874 31.823 0.144 0.000 0.985 61 V HN 0.064 nan 8.190 nan 0.000 0.436 62 D N 3.330 123.779 120.400 0.083 0.000 2.198 62 D HA 0.509 5.149 4.640 -0.000 0.000 0.245 62 D C -0.640 175.731 176.300 0.118 0.000 1.079 62 D CA -0.064 54.025 54.000 0.148 0.000 0.854 62 D CB 2.513 43.352 40.800 0.066 0.000 1.148 62 D HN 0.250 nan 8.370 nan 0.000 0.456 63 V N 1.771 121.799 119.914 0.190 0.000 2.495 63 V HA 0.543 4.662 4.120 -0.000 0.000 0.298 63 V C 0.466 176.628 176.094 0.113 0.000 1.031 63 V CA -0.387 62.012 62.300 0.164 0.000 0.871 63 V CB 1.986 33.942 31.823 0.221 0.000 0.988 63 V HN 0.575 nan 8.190 nan 0.000 0.432 64 T N 4.101 118.689 114.554 0.056 0.000 2.696 64 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 64 T C -1.320 173.455 174.700 0.126 0.000 1.095 64 T CA -0.459 61.626 62.100 -0.026 0.000 1.026 64 T CB 1.458 70.299 68.868 -0.046 0.000 1.390 64 T HN 0.408 nan 8.240 nan 0.000 0.513 65 L N 1.331 122.632 121.223 0.130 0.000 2.334 65 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 65 L C 1.462 178.436 176.870 0.174 0.000 1.020 65 L CA -0.915 54.041 54.840 0.193 0.000 0.812 65 L CB 1.574 43.766 42.059 0.221 0.000 1.264 65 L HN 0.864 nan 8.230 nan 0.000 0.439 66 A N 0.888 123.810 122.820 0.170 0.000 1.968 66 A HA -0.015 4.304 4.320 -0.000 0.000 0.217 66 A C 0.346 178.016 177.584 0.144 0.000 1.169 66 A CA 1.406 53.531 52.037 0.147 0.000 0.638 66 A CB -0.349 18.711 19.000 0.101 0.000 0.812 66 A HN 0.878 nan 8.150 nan 0.000 0.446 67 D N -2.879 117.615 120.400 0.156 0.000 2.692 67 D HA 0.522 5.162 4.640 -0.000 0.000 0.290 67 D C -1.097 175.307 176.300 0.174 0.000 1.281 67 D CA -0.445 53.652 54.000 0.160 0.000 0.804 67 D CB 1.002 41.895 40.800 0.156 0.000 1.331 67 D HN -0.024 nan 8.370 nan 0.000 0.432 68 E N -0.720 119.589 120.200 0.182 0.000 2.390 68 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 68 E C -1.696 175.018 176.600 0.190 0.000 0.992 68 E CA -0.526 55.980 56.400 0.177 0.000 0.790 68 E CB 1.658 31.456 29.700 0.164 0.000 1.248 68 E HN 0.339 nan 8.360 nan 0.000 0.447 69 R N 1.543 122.139 120.500 0.159 0.000 2.410 69 R HA 0.300 4.640 4.340 -0.000 0.000 0.288 69 R C -0.600 175.808 176.300 0.181 0.000 1.051 69 R CA -0.355 55.844 56.100 0.164 0.000 1.021 69 R CB 0.584 30.953 30.300 0.115 0.000 1.032 69 R HN 0.517 nan 8.270 nan 0.000 0.481 70 W N 5.940 127.257 121.300 0.029 0.000 1.836 70 W HA 0.289 4.949 4.660 -0.000 0.000 0.449 70 W C -0.873 175.665 176.519 0.031 0.000 0.787 70 W CA -0.106 57.256 57.345 0.028 0.000 1.729 70 W CB 0.067 29.537 29.460 0.017 0.000 1.802 70 W HN 0.345 nan 8.180 nan 0.000 0.257 71 V N 0.904 120.730 119.914 -0.148 0.000 3.159 71 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 71 V C 0.351 176.335 176.094 -0.184 0.000 1.190 71 V CA -0.934 61.301 62.300 -0.109 0.000 1.037 71 V CB 1.224 33.036 31.823 -0.018 0.000 1.060 71 V HN 0.195 nan 8.190 nan 0.000 0.437 72 T N -0.504 113.975 114.554 -0.126 0.000 2.855 72 T HA 0.469 4.819 4.350 -0.000 0.000 0.314 72 T C 1.371 176.019 174.700 -0.088 0.000 1.077 72 T CA 0.333 62.362 62.100 -0.118 0.000 1.095 72 T CB 1.012 69.836 68.868 -0.073 0.000 0.987 72 T HN 1.845 nan 8.240 nan 0.000 0.546 73 A N 1.227 124.000 122.820 -0.078 0.000 2.125 73 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 73 A C 1.832 179.388 177.584 -0.048 0.000 1.156 73 A CA 1.336 53.341 52.037 -0.052 0.000 0.671 73 A CB -0.666 18.311 19.000 -0.039 0.000 0.794 73 A HN 0.970 nan 8.150 nan 0.000 0.459 74 D N -1.024 119.349 120.400 -0.045 0.000 2.369 74 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 74 D C -0.032 176.250 176.300 -0.029 0.000 1.077 74 D CA -0.325 53.651 54.000 -0.038 0.000 0.842 74 D CB -0.394 40.384 40.800 -0.035 0.000 0.947 74 D HN 0.318 nan 8.370 nan 0.000 0.509 75 D N 0.583 120.966 120.400 -0.028 0.000 2.382 75 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 75 D C 1.208 177.503 176.300 -0.008 0.000 1.120 75 D CA 0.058 54.048 54.000 -0.016 0.000 0.890 75 D CB 1.822 42.613 40.800 -0.015 0.000 1.201 75 D HN 0.061 nan 8.370 nan 0.000 0.433 76 A N 3.783 126.602 122.820 -0.002 0.000 2.024 76 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 76 A C 1.348 178.941 177.584 0.014 0.000 1.164 76 A CA 1.321 53.361 52.037 0.004 0.000 0.643 76 A CB 0.015 19.018 19.000 0.006 0.000 0.806 76 A HN 0.574 nan 8.150 nan 0.000 0.451 77 D N -0.585 119.827 120.400 0.019 0.000 2.342 77 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 77 D C 0.244 176.568 176.300 0.041 0.000 1.101 77 D CA 0.240 54.261 54.000 0.034 0.000 0.837 77 D CB 0.125 40.949 40.800 0.038 0.000 0.938 77 D HN 0.254 nan 8.370 nan 0.000 0.508 78 S N 0.661 116.375 115.700 0.024 0.000 2.499 78 S HA 0.092 4.562 4.470 -0.000 0.000 0.275 78 S C 1.309 175.935 174.600 0.043 0.000 1.257 78 S CA -0.566 57.649 58.200 0.025 0.000 1.050 78 S CB 0.620 63.818 63.200 -0.004 0.000 0.937 78 S HN -0.037 nan 8.310 nan 0.000 0.490 79 N N 4.290 123.036 118.700 0.077 0.000 2.188 79 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 79 N C 1.965 177.514 175.510 0.065 0.000 1.018 79 N CA 1.400 54.512 53.050 0.103 0.000 0.858 79 N CB -0.794 37.785 38.487 0.153 0.000 0.989 79 N HN 0.736 nan 8.380 nan 0.000 0.426 80 A N 1.414 124.277 122.820 0.071 0.000 1.908 80 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 80 A C 2.263 179.732 177.584 -0.193 0.000 1.181 80 A CA 1.554 53.578 52.037 -0.021 0.000 0.627 80 A CB -0.557 18.532 19.000 0.147 0.000 0.818 80 A HN 0.287 nan 8.150 nan 0.000 0.445 81 R N -0.753 119.690 120.500 -0.095 0.000 2.073 81 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 81 R C 2.097 178.328 176.300 -0.115 0.000 1.134 81 R CA 1.801 57.837 56.100 -0.107 0.000 0.952 81 R CB -0.474 29.793 30.300 -0.056 0.000 0.850 81 R HN 0.447 nan 8.270 nan 0.000 0.433 82 L N 0.649 121.839 121.223 -0.055 0.000 2.012 82 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 82 L C 2.103 178.934 176.870 -0.065 0.000 1.073 82 L CA 1.610 56.449 54.840 -0.002 0.000 0.748 82 L CB -0.376 41.740 42.059 0.096 0.000 0.891 82 L HN 0.044 nan 8.230 nan 0.000 0.431 83 V N -0.063 119.732 119.914 -0.198 0.000 2.295 83 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 83 V C 2.724 178.503 176.094 -0.525 0.000 1.049 83 V CA 2.122 64.132 62.300 -0.482 0.000 1.024 83 V CB -0.710 30.757 31.823 -0.593 0.000 0.648 83 V HN 0.458 nan 8.190 nan 0.000 0.447 84 R N -0.136 120.060 120.500 -0.506 0.000 2.096 84 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 84 R C 2.220 178.352 176.300 -0.281 0.000 1.127 84 R CA 1.571 57.415 56.100 -0.426 0.000 0.968 84 R CB -0.245 29.831 30.300 -0.374 0.000 0.861 84 R HN 0.612 nan 8.270 nan 0.000 0.440 85 E N -0.851 119.224 120.200 -0.207 0.000 2.285 85 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 85 E C 1.106 177.632 176.600 -0.124 0.000 0.997 85 E CA 1.189 57.505 56.400 -0.139 0.000 0.845 85 E CB 0.386 30.032 29.700 -0.091 0.000 0.782 85 E HN 0.317 nan 8.360 nan 0.000 0.491 86 T N -0.061 114.413 114.554 -0.134 0.000 3.058 86 T HA 0.045 4.395 4.350 -0.000 0.000 0.247 86 T C 1.532 176.132 174.700 -0.166 0.000 0.987 86 T CA -0.126 61.933 62.100 -0.069 0.000 1.062 86 T CB 0.096 69.035 68.868 0.119 0.000 1.048 86 T HN -0.024 nan 8.240 nan 0.000 0.468 87 L N 0.973 121.976 121.223 -0.368 0.000 2.221 87 L HA 0.452 4.792 4.340 -0.000 0.000 0.202 87 L C 0.703 177.275 176.870 -0.496 0.000 1.074 87 L CA 1.330 55.859 54.840 -0.519 0.000 0.795 87 L CB -0.346 41.183 42.059 -0.884 0.000 0.960 87 L HN 0.152 nan 8.230 nan 0.000 0.458 88 L N 1.322 122.272 121.223 -0.454 0.000 2.727 88 L HA 0.258 4.598 4.340 -0.000 0.000 0.237 88 L C -0.952 175.724 176.870 -0.324 0.000 1.370 88 L CA -0.411 54.180 54.840 -0.414 0.000 1.248 88 L CB -0.457 41.380 42.059 -0.371 0.000 1.556 88 L HN -0.079 nan 8.230 nan 0.000 0.420 89 V N -0.731 118.989 119.914 -0.325 0.000 2.962 89 V HA 0.825 4.945 4.120 -0.000 0.000 0.313 89 V C 0.823 176.774 176.094 -0.239 0.000 1.099 89 V CA -0.216 61.944 62.300 -0.234 0.000 0.971 89 V CB 1.518 33.231 31.823 -0.182 0.000 1.028 89 V HN 0.648 nan 8.190 nan 0.000 0.430 90 G N 4.622 113.320 108.800 -0.169 0.000 2.574 90 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.286 90 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.286 90 G C -1.485 173.318 174.900 -0.163 0.000 1.212 90 G CA 0.507 45.526 45.100 -0.134 0.000 0.979 90 G HN 0.619 nan 8.290 nan 0.000 0.557 91 P HA -0.027 nan 4.420 nan 0.000 0.216 91 P C 2.105 179.173 177.300 -0.387 0.000 1.154 91 P CA 3.167 66.225 63.100 -0.070 0.000 0.865 91 P CB -0.313 31.465 31.700 0.130 0.000 0.789 92 A N -0.568 121.716 122.820 -0.893 0.000 2.209 92 A HA 0.103 4.422 4.320 -0.000 0.000 0.212 92 A C 2.134 179.309 177.584 -0.681 0.000 1.158 92 A CA 1.199 52.340 52.037 -1.494 0.000 0.742 92 A CB -1.273 16.680 19.000 -1.744 0.000 0.790 92 A HN 0.181 nan 8.150 nan 0.000 0.472 93 A N -0.198 122.377 122.820 -0.407 0.000 2.125 93 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 93 A C 1.727 179.216 177.584 -0.158 0.000 1.156 93 A CA 1.326 53.213 52.037 -0.249 0.000 0.671 93 A CB -0.236 18.656 19.000 -0.180 0.000 0.794 93 A HN 0.464 nan 8.150 nan 0.000 0.459 94 E N 0.040 120.172 120.200 -0.114 0.000 2.435 94 E HA 0.160 4.509 4.350 -0.000 0.000 0.195 94 E C 0.962 177.589 176.600 0.046 0.000 1.029 94 E CA 0.546 56.946 56.400 -0.001 0.000 0.865 94 E CB -0.267 29.480 29.700 0.078 0.000 0.833 94 E HN 0.598 nan 8.360 nan 0.000 0.510 95 A N 0.785 123.616 122.820 0.019 0.000 2.425 95 A HA 0.123 4.442 4.320 -0.000 0.000 0.242 95 A C 0.212 177.813 177.584 0.029 0.000 1.077 95 A CA -0.264 51.831 52.037 0.098 0.000 0.781 95 A CB 0.349 19.403 19.000 0.090 0.000 1.020 95 A HN 0.240 nan 8.150 nan 0.000 0.494 96 C N 1.854 121.181 119.300 0.045 0.000 2.239 96 C HA 0.478 4.938 4.460 -0.000 0.000 0.325 96 C C -0.020 174.878 174.990 -0.154 0.000 1.231 96 C CA -0.443 58.539 59.018 -0.060 0.000 1.652 96 C CB -1.577 26.144 27.740 -0.031 0.000 2.284 96 C HN 0.667 nan 8.230 nan 0.000 0.499 97 F N 4.217 123.971 119.950 -0.326 0.000 2.385 97 F HA 0.427 4.954 4.527 -0.000 0.000 0.336 97 F C 0.433 175.947 175.800 -0.476 0.000 1.100 97 F CA -0.004 57.825 58.000 -0.286 0.000 1.116 97 F CB 0.478 39.364 39.000 -0.189 0.000 1.166 97 F HN 0.573 nan 8.300 nan 0.000 0.511 98 H N 6.434 124.906 119.070 -0.996 0.000 2.792 98 H HA 0.277 4.833 4.556 -0.000 0.000 0.298 98 H C -2.475 172.298 175.328 -0.925 0.000 1.042 98 H CA -1.639 54.001 56.048 -0.681 0.000 1.300 98 H CB 1.081 30.639 29.762 -0.339 0.000 1.431 98 H HN 0.406 nan 8.280 nan 0.000 0.496 99 P HA 0.076 nan 4.420 nan 0.000 0.273 99 P C 0.624 177.871 177.300 -0.089 0.000 1.250 99 P CA -0.441 62.509 63.100 -0.250 0.000 0.793 99 P CB 1.797 33.495 31.700 -0.004 0.000 1.011 100 L N -0.356 120.870 121.223 0.005 0.000 2.818 100 L HA 0.177 4.516 4.340 -0.000 0.000 0.243 100 L C 1.012 177.940 176.870 0.097 0.000 1.185 100 L CA 0.053 54.940 54.840 0.077 0.000 0.988 100 L CB -0.235 41.901 42.059 0.129 0.000 1.292 100 L HN 0.470 nan 8.230 nan 0.000 0.519 101 T N -3.132 111.393 114.554 -0.050 0.000 2.940 101 T HA 0.721 5.071 4.350 -0.000 0.000 0.288 101 T C 0.074 174.688 174.700 -0.142 0.000 1.045 101 T CA -0.498 61.414 62.100 -0.313 0.000 1.018 101 T CB 2.489 71.001 68.868 -0.594 0.000 1.151 101 T HN 0.083 nan 8.240 nan 0.000 0.529 102 T N -2.376 112.075 114.554 -0.172 0.000 2.804 102 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 102 T C -0.163 174.519 174.700 -0.030 0.000 1.099 102 T CA -0.570 61.541 62.100 0.020 0.000 1.011 102 T CB 1.503 70.497 68.868 0.209 0.000 1.291 102 T HN 0.500 nan 8.240 nan 0.000 0.523 103 D N 0.212 120.635 120.400 0.038 0.000 2.323 103 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 103 D C -0.376 175.999 176.300 0.125 0.000 1.129 103 D CA -0.192 53.831 54.000 0.038 0.000 0.865 103 D CB -0.322 40.494 40.800 0.027 0.000 0.913 103 D HN 0.405 nan 8.370 nan 0.000 0.517 104 D N 0.162 120.709 120.400 0.245 0.000 2.341 104 D HA -0.001 4.639 4.640 -0.000 0.000 0.245 104 D C 0.718 177.261 176.300 0.406 0.000 1.106 104 D CA -0.216 53.952 54.000 0.280 0.000 0.905 104 D CB 1.254 42.219 40.800 0.276 0.000 1.202 104 D HN 0.065 nan 8.370 nan 0.000 0.426 105 D N -0.253 120.309 120.400 0.271 0.000 2.312 105 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 105 D C 0.925 177.407 176.300 0.302 0.000 0.964 105 D CA 0.992 55.160 54.000 0.279 0.000 0.877 105 D CB 0.271 41.159 40.800 0.146 0.000 0.924 105 D HN 0.441 nan 8.370 nan 0.000 0.515 106 T N -3.265 111.357 114.554 0.114 0.000 2.893 106 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 106 T C -2.311 171.866 174.700 -0.872 0.000 1.028 106 T CA -1.747 60.185 62.100 -0.281 0.000 0.995 106 T CB 3.185 71.960 68.868 -0.155 0.000 1.051 106 T HN -0.321 nan 8.240 nan 0.000 0.470 107 P HA -0.003 nan 4.420 nan 0.000 0.221 107 P C 0.964 177.842 177.300 -0.703 0.000 1.150 107 P CA 0.940 63.018 63.100 -1.703 0.000 0.800 107 P CB 0.257 31.262 31.700 -1.159 0.000 0.787 108 E N 0.635 120.593 120.200 -0.404 0.000 2.085 108 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 108 E C 2.267 178.779 176.600 -0.148 0.000 0.994 108 E CA 1.777 58.060 56.400 -0.195 0.000 0.801 108 E CB -1.072 28.566 29.700 -0.103 0.000 0.743 108 E HN 0.215 nan 8.360 nan 0.000 0.453 109 A N 0.074 122.806 122.820 -0.147 0.000 1.968 109 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 109 A C 2.296 179.876 177.584 -0.006 0.000 1.169 109 A CA 1.449 53.456 52.037 -0.050 0.000 0.638 109 A CB -0.620 18.378 19.000 -0.003 0.000 0.812 109 A HN 0.335 nan 8.150 nan 0.000 0.446 110 G N -1.323 107.460 108.800 -0.028 0.000 2.744 110 G HA2 0.136 4.096 3.960 -0.000 0.000 0.211 110 G HA3 0.136 4.096 3.960 -0.000 0.000 0.211 110 G C 1.375 176.340 174.900 0.108 0.000 1.146 110 G CA 0.803 45.992 45.100 0.148 0.000 0.787 110 G HN 0.339 nan 8.290 nan 0.000 0.534 111 V N 0.503 120.411 119.914 -0.011 0.000 2.407 111 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 111 V C 2.512 178.628 176.094 0.037 0.000 1.055 111 V CA 2.560 64.867 62.300 0.011 0.000 1.049 111 V CB -0.179 31.614 31.823 -0.048 0.000 0.662 111 V HN 0.508 nan 8.190 nan 0.000 0.455 112 E N -0.595 119.620 120.200 0.025 0.000 2.085 112 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 112 E C 2.204 178.830 176.600 0.043 0.000 0.994 112 E CA 1.939 58.355 56.400 0.026 0.000 0.801 112 E CB -0.258 29.453 29.700 0.019 0.000 0.743 112 E HN 0.636 nan 8.360 nan 0.000 0.453 113 T N 0.516 115.107 114.554 0.062 0.000 2.777 113 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 113 T C 2.065 176.812 174.700 0.079 0.000 1.040 113 T CA 0.957 63.099 62.100 0.071 0.000 1.141 113 T CB -0.111 68.809 68.868 0.087 0.000 0.868 113 T HN -0.022 nan 8.240 nan 0.000 0.444 114 V N 1.780 121.756 119.914 0.104 0.000 2.307 114 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 114 V C 2.914 179.055 176.094 0.079 0.000 1.045 114 V CA 1.648 64.013 62.300 0.108 0.000 1.024 114 V CB -1.247 30.671 31.823 0.158 0.000 0.651 114 V HN 0.514 nan 8.190 nan 0.000 0.449 115 A N -0.245 122.612 122.820 0.061 0.000 1.908 115 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 115 A C 2.297 179.901 177.584 0.033 0.000 1.181 115 A CA 2.119 54.178 52.037 0.036 0.000 0.627 115 A CB -0.575 18.434 19.000 0.015 0.000 0.818 115 A HN 0.643 nan 8.150 nan 0.000 0.445 116 E N -0.338 119.883 120.200 0.036 0.000 2.085 116 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 116 E C 2.298 178.923 176.600 0.041 0.000 0.994 116 E CA 1.403 57.822 56.400 0.033 0.000 0.801 116 E CB -0.191 29.529 29.700 0.033 0.000 0.743 116 E HN 0.604 nan 8.360 nan 0.000 0.453 117 R N 0.308 120.837 120.500 0.048 0.000 2.073 117 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 117 R C 2.541 178.863 176.300 0.037 0.000 1.134 117 R CA 1.353 57.478 56.100 0.042 0.000 0.952 117 R CB -0.275 30.058 30.300 0.054 0.000 0.850 117 R HN 0.260 nan 8.270 nan 0.000 0.433 118 L N 0.651 121.920 121.223 0.078 0.000 2.083 118 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 118 L C 2.226 179.258 176.870 0.270 0.000 1.083 118 L CA 1.500 56.445 54.840 0.175 0.000 0.752 118 L CB -0.329 41.836 42.059 0.178 0.000 0.899 118 L HN 0.292 nan 8.230 nan 0.000 0.433 119 E N -0.705 119.569 120.200 0.124 0.000 2.265 119 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 119 E C 2.059 178.750 176.600 0.152 0.000 0.996 119 E CA 0.930 57.392 56.400 0.102 0.000 0.832 119 E CB 0.038 29.753 29.700 0.025 0.000 0.756 119 E HN 0.314 nan 8.360 nan 0.000 0.491 120 S N 0.352 116.112 115.700 0.099 0.000 2.562 120 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 120 S C 0.776 175.384 174.600 0.013 0.000 0.975 120 S CA 0.007 58.237 58.200 0.050 0.000 0.918 120 S CB 0.146 63.354 63.200 0.014 0.000 0.772 120 S HN 0.113 nan 8.310 nan 0.000 0.531 121 L N 1.911 123.143 121.223 0.016 0.000 2.466 121 L HA 0.255 4.595 4.340 -0.000 0.000 0.257 121 L C -2.194 174.577 176.870 -0.166 0.000 1.189 121 L CA -2.045 52.684 54.840 -0.186 0.000 0.813 121 L CB -0.242 41.589 42.059 -0.381 0.000 1.118 121 L HN -0.137 nan 8.230 nan 0.000 0.471 122 P HA 0.043 nan 4.420 nan 0.000 0.226 122 P C -1.116 176.056 177.300 -0.214 0.000 1.783 122 P CA -0.251 62.747 63.100 -0.170 0.000 0.980 122 P CB -0.419 31.195 31.700 -0.145 0.000 1.967 123 W N 3.193 124.480 121.300 -0.022 0.000 2.158 123 W HA 0.194 4.854 4.660 -0.000 0.000 0.339 123 W C -1.231 175.287 176.519 -0.002 0.000 1.294 123 W CA -1.508 55.832 57.345 -0.008 0.000 1.231 123 W CB -0.603 28.856 29.460 -0.003 0.000 1.143 123 W HN 0.198 nan 8.180 nan 0.000 0.571 124 P HA 0.236 nan 4.420 nan 0.000 0.275 124 P C -0.526 176.817 177.300 0.070 0.000 1.228 124 P CA -0.334 62.927 63.100 0.268 0.000 0.786 124 P CB 0.587 32.394 31.700 0.178 0.000 0.927 125 A N 2.529 125.367 122.820 0.030 0.000 2.483 125 A HA 0.157 4.477 4.320 -0.000 0.000 0.238 125 A C 1.629 179.157 177.584 -0.094 0.000 1.070 125 A CA 0.094 52.020 52.037 -0.185 0.000 0.770 125 A CB -0.383 18.491 19.000 -0.211 0.000 1.008 125 A HN 0.540 nan 8.150 nan 0.000 0.497 126 S N 0.608 116.241 115.700 -0.112 0.000 2.383 126 S HA 0.230 4.700 4.470 -0.000 0.000 0.227 126 S C 0.833 175.387 174.600 -0.076 0.000 1.026 126 S CA 1.286 59.440 58.200 -0.076 0.000 0.981 126 S CB -0.230 62.923 63.200 -0.077 0.000 0.818 126 S HN 1.509 nan 8.310 nan 0.000 0.472 127 A N 0.289 123.056 122.820 -0.088 0.000 2.566 127 A HA 0.649 4.968 4.320 -0.000 0.000 0.297 127 A C -1.430 176.096 177.584 -0.097 0.000 1.059 127 A CA -0.525 51.454 52.037 -0.097 0.000 0.691 127 A CB 1.408 20.386 19.000 -0.037 0.000 1.282 127 A HN 0.041 nan 8.150 nan 0.000 0.401 128 V N 3.636 123.453 119.914 -0.162 0.000 2.407 128 V HA 0.413 4.532 4.120 -0.000 0.000 0.291 128 V C -0.830 175.229 176.094 -0.059 0.000 1.018 128 V CA -0.448 61.799 62.300 -0.089 0.000 0.842 128 V CB 1.390 33.148 31.823 -0.108 0.000 0.996 128 V HN 0.687 nan 8.190 nan 0.000 0.426 129 I N 6.479 127.052 120.570 0.006 0.000 2.330 129 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 129 I C -0.112 176.007 176.117 0.003 0.000 1.001 129 I CA -0.271 61.022 61.300 -0.012 0.000 1.193 129 I CB 1.194 39.213 38.000 0.031 0.000 1.345 129 I HN 0.379 nan 8.210 nan 0.000 0.461 130 L N 4.837 126.031 121.223 -0.049 0.000 2.334 130 L HA 0.822 5.162 4.340 -0.000 0.000 0.270 130 L C 0.756 177.597 176.870 -0.049 0.000 1.018 130 L CA -0.549 54.243 54.840 -0.080 0.000 0.811 130 L CB 2.104 44.050 42.059 -0.189 0.000 1.271 130 L HN 0.665 nan 8.230 nan 0.000 0.443 134 G N -0.421 108.437 108.800 0.095 0.000 2.498 134 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.219 134 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.219 134 G C 1.002 175.962 174.900 0.101 0.000 1.119 134 G CA 1.784 46.936 45.100 0.087 0.000 0.766 134 G HN 0.830 nan 8.290 nan 0.000 0.552 135 D N -1.135 119.360 120.400 0.159 0.000 2.349 135 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 135 D C 1.645 178.026 176.300 0.135 0.000 1.063 135 D CA 0.441 54.539 54.000 0.163 0.000 0.847 135 D CB -0.442 40.499 40.800 0.236 0.000 0.933 135 D HN 0.409 nan 8.370 nan 0.000 0.513 136 G N 1.171 110.020 108.800 0.082 0.000 2.179 136 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 136 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 136 G C 0.317 175.227 174.900 0.017 0.000 0.977 136 G CA 0.327 45.448 45.100 0.035 0.000 0.641 136 G HN 0.840 nan 8.290 nan 0.000 0.533 137 H N -0.006 119.053 119.070 -0.018 0.000 2.679 137 H HA 0.692 5.248 4.556 -0.000 0.000 0.369 137 H C -0.318 174.927 175.328 -0.138 0.000 1.178 137 H CA 0.871 56.830 56.048 -0.149 0.000 1.419 137 H CB 1.591 31.108 29.762 -0.408 0.000 1.458 137 H HN 0.226 nan 8.280 nan 0.000 0.605 138 T N 0.456 114.909 114.554 -0.168 0.000 2.864 138 T HA 0.522 4.872 4.350 -0.000 0.000 0.299 138 T C 0.099 174.774 174.700 -0.042 0.000 1.166 138 T CA 0.749 62.750 62.100 -0.164 0.000 1.007 138 T CB 0.993 69.816 68.868 -0.074 0.000 1.219 138 T HN 1.198 nan 8.240 nan 0.000 0.506 139 A N 2.232 125.036 122.820 -0.026 0.000 5.481 139 A HA -0.169 4.151 4.320 -0.000 0.000 0.318 139 A C 0.982 178.581 177.584 0.025 0.000 1.837 139 A CA 1.587 53.644 52.037 0.034 0.000 0.717 139 A CB -1.951 17.081 19.000 0.053 0.000 1.349 139 A HN 1.280 nan 8.150 nan 0.000 0.388 140 S N -0.116 115.588 115.700 0.008 0.000 2.457 140 S HA 0.525 4.995 4.470 -0.000 0.000 0.237 140 S C -0.351 174.185 174.600 -0.108 0.000 1.213 140 S CA -0.159 58.006 58.200 -0.059 0.000 1.218 140 S CB -0.384 62.973 63.200 0.262 0.000 0.922 140 S HN 0.475 nan 8.310 nan 0.000 0.488 141 L N 2.338 123.430 121.223 -0.218 0.000 2.315 141 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 141 L C -0.951 175.805 176.870 -0.190 0.000 1.088 141 L CA -0.236 54.555 54.840 -0.081 0.000 0.899 141 L CB -0.152 41.924 42.059 0.028 0.000 1.277 141 L HN 0.255 nan 8.230 nan 0.000 0.431 142 F N 3.760 123.758 119.950 0.081 0.000 2.421 142 F HA 0.379 4.906 4.527 -0.000 0.000 0.337 142 F C -1.167 174.668 175.800 0.058 0.000 1.105 142 F CA -1.988 56.047 58.000 0.058 0.000 1.049 142 F CB 1.039 40.026 39.000 -0.022 0.000 1.139 142 F HN 0.266 nan 8.300 nan 0.000 0.479 143 P HA -0.154 nan 4.420 nan 0.000 0.222 143 P C 0.456 177.833 177.300 0.128 0.000 1.147 143 P CA 1.362 64.550 63.100 0.147 0.000 0.790 143 P CB 0.081 31.857 31.700 0.127 0.000 0.780 144 D N -1.633 118.856 120.400 0.148 0.000 2.368 144 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 144 D C 0.125 176.471 176.300 0.077 0.000 1.112 144 D CA -0.220 53.832 54.000 0.087 0.000 0.834 144 D CB -0.248 40.585 40.800 0.055 0.000 0.953 144 D HN -0.049 nan 8.370 nan 0.000 0.505 145 S N 0.220 115.992 115.700 0.120 0.000 2.499 145 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 145 S C 0.990 175.640 174.600 0.084 0.000 1.219 145 S CA -0.496 57.769 58.200 0.108 0.000 1.062 145 S CB 1.365 64.666 63.200 0.169 0.000 0.978 145 S HN 0.057 nan 8.310 nan 0.000 0.489 146 E N 2.759 122.999 120.200 0.067 0.000 2.338 146 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 146 E C 0.985 177.617 176.600 0.054 0.000 1.007 146 E CA 0.839 57.269 56.400 0.050 0.000 0.849 146 E CB 0.107 29.828 29.700 0.036 0.000 0.774 146 E HN 0.642 nan 8.360 nan 0.000 0.506 147 Q N -0.040 119.804 119.800 0.072 0.000 2.360 147 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 147 Q C 1.605 177.642 176.000 0.061 0.000 0.915 147 Q CA -0.026 55.815 55.803 0.064 0.000 0.943 147 Q CB 0.210 28.990 28.738 0.071 0.000 1.064 147 Q HN 0.142 nan 8.270 nan 0.000 0.511 148 L N 0.548 121.814 121.223 0.072 0.000 2.012 148 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 148 L C 1.954 178.849 176.870 0.040 0.000 1.073 148 L CA 2.186 57.067 54.840 0.068 0.000 0.748 148 L CB -0.896 41.210 42.059 0.078 0.000 0.891 148 L HN 0.214 nan 8.230 nan 0.000 0.431 149 A N -1.540 121.298 122.820 0.031 0.000 1.917 149 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 149 A C 2.272 179.861 177.584 0.009 0.000 1.182 149 A CA 2.538 54.584 52.037 0.015 0.000 0.633 149 A CB -1.320 17.687 19.000 0.012 0.000 0.819 149 A HN 0.550 nan 8.150 nan 0.000 0.448 150 T N 0.247 114.810 114.554 0.014 0.000 2.708 150 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 150 T C 2.225 176.929 174.700 0.008 0.000 1.037 150 T CA 1.602 63.707 62.100 0.008 0.000 1.146 150 T CB -0.496 68.379 68.868 0.012 0.000 0.865 150 T HN 0.621 nan 8.240 nan 0.000 0.435 151 A N 1.105 123.937 122.820 0.020 0.000 1.972 151 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 151 A C 2.231 179.821 177.584 0.011 0.000 1.169 151 A CA 1.157 53.208 52.037 0.024 0.000 0.635 151 A CB -0.762 18.265 19.000 0.046 0.000 0.810 151 A HN 0.496 nan 8.150 nan 0.000 0.446 152 L N -1.624 119.599 121.223 0.001 0.000 2.341 152 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 152 L C 2.148 178.996 176.870 -0.037 0.000 1.115 152 L CA 1.066 55.891 54.840 -0.025 0.000 0.820 152 L CB -0.172 41.870 42.059 -0.028 0.000 0.944 152 L HN 0.453 nan 8.230 nan 0.000 0.452 153 E N -1.721 118.464 120.200 -0.025 0.000 2.399 153 E HA 0.025 4.375 4.350 -0.000 0.000 0.205 153 E C 0.819 177.402 176.600 -0.028 0.000 0.906 153 E CA -0.099 56.284 56.400 -0.029 0.000 0.998 153 E CB 0.607 30.294 29.700 -0.022 0.000 1.002 153 E HN 0.079 nan 8.360 nan 0.000 0.501 154 T N 0.368 114.908 114.554 -0.024 0.000 2.900 154 T HA 0.010 4.360 4.350 -0.000 0.000 0.307 154 T C 1.349 176.025 174.700 -0.039 0.000 1.065 154 T CA 0.483 62.567 62.100 -0.026 0.000 1.105 154 T CB 1.055 69.910 68.868 -0.021 0.000 0.979 154 T HN 0.202 nan 8.240 nan 0.000 0.544 155 T N 0.857 115.385 114.554 -0.043 0.000 3.081 155 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 155 T C 1.145 175.801 174.700 -0.072 0.000 1.100 155 T CA 0.002 62.066 62.100 -0.059 0.000 1.038 155 T CB -0.003 68.833 68.868 -0.053 0.000 0.962 155 T HN 0.480 nan 8.240 nan 0.000 0.516 156 S N 0.584 116.251 115.700 -0.055 0.000 2.568 156 S HA 0.477 4.947 4.470 -0.000 0.000 0.282 156 S C 1.688 176.243 174.600 -0.076 0.000 1.338 156 S CA -0.021 58.147 58.200 -0.055 0.000 1.045 156 S CB 0.500 63.681 63.200 -0.032 0.000 0.873 156 S HN 0.523 nan 8.310 nan 0.000 0.516 157 A N 3.869 126.637 122.820 -0.088 0.000 1.968 157 A HA 0.485 4.805 4.320 -0.000 0.000 0.217 157 A C 0.995 178.548 177.584 -0.051 0.000 1.169 157 A CA 1.106 53.069 52.037 -0.123 0.000 0.638 157 A CB -0.563 18.364 19.000 -0.122 0.000 0.812 157 A HN 1.342 nan 8.150 nan 0.000 0.446 158 A N -1.561 121.252 122.820 -0.011 0.000 2.539 158 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 158 A C -1.167 176.427 177.584 0.016 0.000 1.073 158 A CA -0.406 51.646 52.037 0.025 0.000 0.700 158 A CB 1.577 20.611 19.000 0.056 0.000 1.296 158 A HN 0.505 nan 8.150 nan 0.000 0.405 159 V N 1.258 121.186 119.914 0.024 0.000 2.808 159 V HA 0.400 4.520 4.120 -0.000 0.000 0.308 159 V C -0.280 175.812 176.094 -0.003 0.000 1.099 159 V CA -0.671 61.634 62.300 0.009 0.000 0.920 159 V CB 1.959 33.791 31.823 0.016 0.000 1.014 159 V HN 0.780 nan 8.190 nan 0.000 0.425 160 V N 4.525 124.415 119.914 -0.041 0.000 2.614 160 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 160 V C -0.070 175.968 176.094 -0.094 0.000 1.049 160 V CA -0.024 62.212 62.300 -0.106 0.000 1.038 160 V CB 1.508 33.241 31.823 -0.150 0.000 0.980 160 V HN 0.593 nan 8.190 nan 0.000 0.481 161 V N 4.994 124.811 119.914 -0.162 0.000 2.638 161 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 161 V C -0.590 175.335 176.094 -0.281 0.000 1.052 161 V CA -0.679 61.566 62.300 -0.093 0.000 0.885 161 V CB 1.876 33.744 31.823 0.075 0.000 0.999 161 V HN 0.883 nan 8.190 nan 0.000 0.424 162 H N 2.713 121.789 119.070 0.009 0.000 2.569 162 H HA 0.875 5.431 4.556 -0.000 0.000 0.357 162 H C -0.290 175.003 175.328 -0.059 0.000 1.153 162 H CA -0.497 55.530 56.048 -0.035 0.000 1.193 162 H CB 2.472 32.211 29.762 -0.039 0.000 1.602 162 H HN 0.794 nan 8.280 nan 0.000 0.523 163 A N 2.633 125.439 122.820 -0.023 0.000 2.517 163 A HA 0.386 4.706 4.320 -0.000 0.000 0.297 163 A C -2.316 175.189 177.584 -0.131 0.000 1.050 163 A CA -1.333 50.634 52.037 -0.117 0.000 0.694 163 A CB 1.485 20.282 19.000 -0.338 0.000 1.277 163 A HN 0.366 nan 8.150 nan 0.000 0.400 164 P HA -0.145 nan 4.420 nan 0.000 0.219 164 P C 1.457 178.697 177.300 -0.099 0.000 1.146 164 P CA 2.049 65.108 63.100 -0.069 0.000 0.808 164 P CB 0.211 31.888 31.700 -0.039 0.000 0.779 165 S N -1.661 113.951 115.700 -0.147 0.000 2.607 165 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 165 S C 0.719 175.183 174.600 -0.227 0.000 0.969 165 S CA 0.011 58.121 58.200 -0.151 0.000 0.927 165 S CB -1.147 61.986 63.200 -0.112 0.000 0.772 165 S HN 0.071 nan 8.310 nan 0.000 0.533 166 V N -2.167 117.560 119.914 -0.312 0.000 2.823 166 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 166 V C -2.388 173.617 176.094 -0.148 0.000 1.072 166 V CA -2.078 60.053 62.300 -0.282 0.000 0.937 166 V CB 1.778 33.304 31.823 -0.495 0.000 1.013 166 V HN -0.033 nan 8.190 nan 0.000 0.430 167 P HA 0.150 nan 4.420 nan 0.000 0.255 167 P C -0.105 177.195 177.300 -0.001 0.000 1.248 167 P CA 0.619 63.701 63.100 -0.030 0.000 0.807 167 P CB 0.346 32.038 31.700 -0.013 0.000 1.150 168 Q N -0.466 119.333 119.800 -0.001 0.000 2.495 168 Q HA 0.630 4.970 4.340 -0.000 0.000 0.287 168 Q C -1.152 174.873 176.000 0.041 0.000 1.078 168 Q CA -1.257 54.574 55.803 0.047 0.000 0.793 168 Q CB 1.496 30.279 28.738 0.074 0.000 1.459 168 Q HN -0.105 nan 8.270 nan 0.000 0.422 169 A N 1.745 124.613 122.820 0.080 0.000 2.386 169 A HA 0.620 4.939 4.320 -0.000 0.000 0.248 169 A C -0.231 177.367 177.584 0.024 0.000 1.082 169 A CA -0.313 51.710 52.037 -0.024 0.000 0.789 169 A CB 0.297 19.278 19.000 -0.032 0.000 1.025 169 A HN 0.583 nan 8.150 nan 0.000 0.490 170 R N 0.131 120.588 120.500 -0.072 0.000 2.888 170 R HA 0.632 4.972 4.340 -0.000 0.000 0.266 170 R C -1.334 174.995 176.300 0.048 0.000 1.020 170 R CA -0.652 55.488 56.100 0.066 0.000 0.963 170 R CB 1.647 32.018 30.300 0.119 0.000 1.197 170 R HN 0.741 nan 8.270 nan 0.000 0.481 171 I N -0.162 120.502 120.570 0.157 0.000 2.465 171 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 171 I C -0.760 175.441 176.117 0.140 0.000 1.014 171 I CA -0.184 61.198 61.300 0.137 0.000 1.093 171 I CB 2.128 40.267 38.000 0.232 0.000 1.267 171 I HN 0.453 nan 8.210 nan 0.000 0.431 172 T N 6.995 121.614 114.554 0.108 0.000 2.856 172 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 172 T C -0.524 174.236 174.700 0.099 0.000 1.008 172 T CA -0.529 61.639 62.100 0.113 0.000 0.997 172 T CB 0.889 69.820 68.868 0.105 0.000 0.992 172 T HN 0.360 nan 8.240 nan 0.000 0.454 173 L N 4.180 125.470 121.223 0.112 0.000 2.485 173 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 173 L C 1.170 178.089 176.870 0.083 0.000 1.207 173 L CA 0.506 55.403 54.840 0.096 0.000 0.855 173 L CB 0.604 42.745 42.059 0.136 0.000 1.114 173 L HN 0.864 nan 8.230 nan 0.000 0.485 174 S N 1.795 117.518 115.700 0.038 0.000 2.589 174 S HA 0.344 4.814 4.470 -0.000 0.000 0.265 174 S C 1.250 175.897 174.600 0.078 0.000 1.342 174 S CA -0.202 58.019 58.200 0.035 0.000 1.005 174 S CB 0.788 63.980 63.200 -0.013 0.000 0.909 174 S HN 0.727 nan 8.310 nan 0.000 0.555 175 A N 1.895 124.756 122.820 0.069 0.000 1.902 175 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 175 A C 2.496 180.105 177.584 0.041 0.000 1.181 175 A CA 2.068 54.151 52.037 0.076 0.000 0.623 175 A CB -1.764 17.193 19.000 -0.071 0.000 0.818 175 A HN 1.318 nan 8.150 nan 0.000 0.443 176 S N -0.201 115.489 115.700 -0.017 0.000 2.368 176 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 176 S C 2.008 176.580 174.600 -0.046 0.000 1.030 176 S CA 1.516 59.693 58.200 -0.038 0.000 0.999 176 S CB -0.396 62.767 63.200 -0.061 0.000 0.844 176 S HN 0.491 nan 8.310 nan 0.000 0.459 177 R N 1.561 122.002 120.500 -0.099 0.000 2.066 177 R HA 0.207 4.547 4.340 -0.000 0.000 0.232 177 R C 2.265 178.527 176.300 -0.063 0.000 1.131 177 R CA 1.476 57.413 56.100 -0.271 0.000 0.955 177 R CB -1.232 28.848 30.300 -0.367 0.000 0.851 177 R HN 0.534 nan 8.270 nan 0.000 0.432 178 L N -0.012 121.306 121.223 0.159 0.000 2.127 178 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 178 L C 2.323 179.533 176.870 0.566 0.000 1.089 178 L CA 1.320 56.377 54.840 0.363 0.000 0.757 178 L CB -0.534 41.766 42.059 0.401 0.000 0.899 178 L HN 0.305 nan 8.230 nan 0.000 0.434 179 A N -1.121 121.974 122.820 0.459 0.000 2.067 179 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 179 A C 1.107 178.933 177.584 0.403 0.000 1.158 179 A CA 0.918 53.195 52.037 0.400 0.000 0.661 179 A CB -0.417 18.652 19.000 0.114 0.000 0.801 179 A HN 0.296 nan 8.150 nan 0.000 0.452 180 D N 0.385 120.970 120.400 0.307 0.000 2.551 180 D HA 0.529 5.169 4.640 -0.000 0.000 0.223 180 D C -0.299 176.215 176.300 0.356 0.000 1.144 180 D CA 0.783 54.949 54.000 0.275 0.000 1.025 180 D CB -0.336 40.566 40.800 0.170 0.000 1.085 180 D HN 0.404 nan 8.370 nan 0.000 0.506 181 A N 0.641 123.624 122.820 0.270 0.000 2.604 181 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 181 A C 1.004 178.623 177.584 0.058 0.000 1.067 181 A CA -0.406 51.677 52.037 0.078 0.000 0.683 181 A CB 1.263 20.143 19.000 -0.200 0.000 1.281 181 A HN 0.240 nan 8.150 nan 0.000 0.407 182 G N -0.485 108.320 108.800 0.009 0.000 2.623 182 G HA2 0.405 4.365 3.960 -0.000 0.000 0.214 182 G HA3 0.405 4.365 3.960 -0.000 0.000 0.214 182 G C 0.090 175.006 174.900 0.027 0.000 1.138 182 G CA 1.191 46.313 45.100 0.036 0.000 0.794 182 G HN 1.148 nan 8.290 nan 0.000 0.535 183 L N 0.033 121.220 121.223 -0.060 0.000 2.470 183 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 183 L C -1.846 174.902 176.870 -0.202 0.000 0.964 183 L CA -1.275 53.541 54.840 -0.040 0.000 0.839 183 L CB 1.905 43.947 42.059 -0.029 0.000 1.276 183 L HN 0.085 nan 8.230 nan 0.000 0.403 184 H N 3.191 122.294 119.070 0.054 0.000 2.495 184 H HA 0.815 5.371 4.556 -0.000 0.000 0.348 184 H C -0.972 174.369 175.328 0.022 0.000 1.113 184 H CA -0.552 55.518 56.048 0.036 0.000 1.195 184 H CB 2.157 31.964 29.762 0.075 0.000 1.521 184 H HN 0.421 nan 8.280 nan 0.000 0.509 185 V N 3.671 123.625 119.914 0.067 0.000 2.656 185 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 185 V C -0.935 175.174 176.094 0.024 0.000 1.051 185 V CA -0.848 61.467 62.300 0.025 0.000 0.893 185 V CB 2.130 33.864 31.823 -0.149 0.000 0.999 185 V HN 0.465 nan 8.190 nan 0.000 0.426 186 L N 4.637 125.908 121.223 0.079 0.000 2.280 186 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 186 L C -0.446 176.512 176.870 0.146 0.000 1.023 186 L CA 0.124 55.008 54.840 0.073 0.000 0.819 186 L CB 0.853 42.959 42.059 0.079 0.000 1.212 186 L HN 0.792 nan 8.230 nan 0.000 0.420 187 H N 6.736 125.784 119.070 -0.036 0.000 2.595 187 H HA 0.644 5.200 4.556 -0.000 0.000 0.313 187 H C -1.077 174.245 175.328 -0.011 0.000 1.023 187 H CA -0.827 55.196 56.048 -0.042 0.000 1.218 187 H CB 0.962 30.606 29.762 -0.195 0.000 1.403 187 H HN 0.747 nan 8.280 nan 0.000 0.477 188 I N 1.970 122.587 120.570 0.078 0.000 2.894 188 I HA 0.536 4.706 4.170 -0.000 0.000 0.302 188 I C -0.900 175.212 176.117 -0.009 0.000 1.188 188 I CA -0.929 60.382 61.300 0.018 0.000 1.014 188 I CB 2.573 40.675 38.000 0.170 0.000 1.242 188 I HN 0.468 nan 8.210 nan 0.000 0.430 189 T N 0.323 114.814 114.554 -0.104 0.000 2.896 189 T HA 0.906 5.256 4.350 -0.000 0.000 0.297 189 T C -0.019 174.640 174.700 -0.070 0.000 1.108 189 T CA -0.371 61.549 62.100 -0.300 0.000 1.004 189 T CB 1.402 70.079 68.868 -0.319 0.000 1.159 189 T HN 2.274 nan 8.240 nan 0.000 0.499 190 G N 1.334 110.075 108.800 -0.097 0.000 2.690 190 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 190 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 190 G C 0.209 175.378 174.900 0.447 0.000 1.277 190 G CA 0.103 45.284 45.100 0.135 0.000 0.799 190 G HN 1.171 nan 8.290 nan 0.000 0.613 191 N N -0.248 118.644 118.700 0.319 0.000 2.188 191 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 191 N C 1.654 177.256 175.510 0.153 0.000 1.018 191 N CA 2.168 55.378 53.050 0.266 0.000 0.858 191 N CB -0.004 38.583 38.487 0.167 0.000 0.989 191 N HN 0.516 nan 8.380 nan 0.000 0.426 192 D N 0.110 120.585 120.400 0.125 0.000 2.117 192 D HA -0.099 4.540 4.640 -0.000 0.000 0.197 192 D C 1.629 177.975 176.300 0.077 0.000 0.987 192 D CA 1.015 55.062 54.000 0.079 0.000 0.829 192 D CB -0.041 40.799 40.800 0.067 0.000 0.961 192 D HN 0.359 nan 8.370 nan 0.000 0.460 193 K N 0.211 120.684 120.400 0.122 0.000 2.155 193 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 193 K C 2.124 178.757 176.600 0.056 0.000 1.052 193 K CA 0.372 56.724 56.287 0.108 0.000 0.948 193 K CB 0.085 32.674 32.500 0.149 0.000 0.728 193 K HN 0.030 nan 8.250 nan 0.000 0.448 194 R N 1.197 121.712 120.500 0.026 0.000 2.091 194 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 194 R C 1.991 178.192 176.300 -0.165 0.000 1.136 194 R CA 1.451 57.386 56.100 -0.274 0.000 0.959 194 R CB 0.058 30.020 30.300 -0.563 0.000 0.856 194 R HN -0.067 nan 8.270 nan 0.000 0.437 195 R N -0.057 120.398 120.500 -0.076 0.000 2.075 195 R HA -0.015 4.324 4.340 -0.000 0.000 0.232 195 R C 2.194 178.473 176.300 -0.035 0.000 1.126 195 R CA 1.105 57.173 56.100 -0.053 0.000 0.963 195 R CB -0.720 29.568 30.300 -0.020 0.000 0.858 195 R HN 0.101 nan 8.270 nan 0.000 0.435 196 V N 0.863 120.769 119.914 -0.014 0.000 2.358 196 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 196 V C 2.123 178.208 176.094 -0.015 0.000 1.047 196 V CA 1.456 63.754 62.300 -0.003 0.000 1.035 196 V CB -0.525 31.308 31.823 0.016 0.000 0.658 196 V HN 0.199 nan 8.190 nan 0.000 0.452 197 L N 1.088 122.294 121.223 -0.030 0.000 2.042 197 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 197 L C 2.448 179.288 176.870 -0.049 0.000 1.076 197 L CA 2.370 57.189 54.840 -0.036 0.000 0.749 197 L CB -0.963 41.063 42.059 -0.055 0.000 0.893 197 L HN 0.216 nan 8.230 nan 0.000 0.432 198 A N -0.659 122.118 122.820 -0.071 0.000 1.883 198 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 198 A C 2.276 179.836 177.584 -0.041 0.000 1.186 198 A CA 1.867 53.864 52.037 -0.067 0.000 0.624 198 A CB -0.811 18.141 19.000 -0.081 0.000 0.822 198 A HN 0.550 nan 8.150 nan 0.000 0.444 199 E N 0.124 120.307 120.200 -0.029 0.000 2.077 199 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 199 E C 2.036 178.629 176.600 -0.011 0.000 0.989 199 E CA 1.557 57.947 56.400 -0.016 0.000 0.800 199 E CB -0.501 29.195 29.700 -0.007 0.000 0.746 199 E HN 0.472 nan 8.360 nan 0.000 0.452 200 A N 0.574 123.388 122.820 -0.009 0.000 1.865 200 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 200 A C 2.342 179.921 177.584 -0.008 0.000 1.191 200 A CA 1.661 53.696 52.037 -0.003 0.000 0.623 200 A CB -0.944 18.058 19.000 0.004 0.000 0.826 200 A HN 0.350 nan 8.150 nan 0.000 0.444 201 L N -0.833 120.381 121.223 -0.014 0.000 2.127 201 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 201 L C 2.897 179.756 176.870 -0.018 0.000 1.089 201 L CA 0.966 55.796 54.840 -0.017 0.000 0.757 201 L CB -0.407 41.636 42.059 -0.026 0.000 0.899 201 L HN 0.459 nan 8.230 nan 0.000 0.434 202 A N -0.547 122.262 122.820 -0.019 0.000 2.168 202 A HA 0.231 4.551 4.320 -0.000 0.000 0.215 202 A C 1.192 178.767 177.584 -0.014 0.000 1.152 202 A CA 1.050 53.076 52.037 -0.018 0.000 0.716 202 A CB -0.459 18.530 19.000 -0.019 0.000 0.794 202 A HN 0.395 nan 8.150 nan 0.000 0.465 203 G N -2.227 106.565 108.800 -0.012 0.000 3.042 203 G HA2 0.494 4.454 3.960 -0.000 0.000 0.278 203 G HA3 0.494 4.454 3.960 -0.000 0.000 0.278 203 G C -0.682 174.210 174.900 -0.013 0.000 1.371 203 G CA -0.045 45.049 45.100 -0.011 0.000 1.009 203 G HN -0.027 nan 8.290 nan 0.000 0.523 204 D N -1.065 119.326 120.400 -0.014 0.000 2.502 204 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 204 D C -0.250 176.037 176.300 -0.021 0.000 1.137 204 D CA -0.057 53.931 54.000 -0.020 0.000 0.827 204 D CB 0.924 41.711 40.800 -0.021 0.000 1.141 204 D HN 0.309 nan 8.370 nan 0.000 0.517 205 D N 1.843 122.235 120.400 -0.014 0.000 2.348 205 D HA 0.004 4.644 4.640 -0.000 0.000 0.259 205 D C 1.471 177.765 176.300 -0.010 0.000 1.296 205 D CA -0.025 53.969 54.000 -0.011 0.000 0.931 205 D CB 1.154 41.952 40.800 -0.003 0.000 1.067 205 D HN -0.215 nan 8.370 nan 0.000 0.503 206 V N 5.633 125.535 119.914 -0.021 0.000 2.427 206 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 206 V C 2.567 178.659 176.094 -0.004 0.000 1.051 206 V CA 1.197 63.482 62.300 -0.025 0.000 1.048 206 V CB -0.357 31.433 31.823 -0.056 0.000 0.666 206 V HN 0.544 nan 8.190 nan 0.000 0.456 207 R N -0.198 120.303 120.500 0.001 0.000 2.120 207 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 207 R C 2.281 178.600 176.300 0.032 0.000 1.123 207 R CA 1.482 57.592 56.100 0.018 0.000 0.975 207 R CB -0.326 29.983 30.300 0.015 0.000 0.866 207 R HN 0.632 nan 8.270 nan 0.000 0.446 208 Q N 0.228 120.043 119.800 0.025 0.000 2.049 208 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 208 Q C 0.019 176.044 176.000 0.043 0.000 0.971 208 Q CA 0.933 56.756 55.803 0.032 0.000 0.833 208 Q CB 0.373 29.124 28.738 0.022 0.000 0.896 208 Q HN 0.171 nan 8.270 nan 0.000 0.434 209 L N 0.954 122.197 121.223 0.033 0.000 2.454 209 L HA 0.304 4.644 4.340 -0.000 0.000 0.258 209 L C -2.161 174.730 176.870 0.035 0.000 1.025 209 L CA -1.581 53.283 54.840 0.039 0.000 0.901 209 L CB 1.853 43.929 42.059 0.029 0.000 1.210 209 L HN -0.012 nan 8.230 nan 0.000 0.457 210 P HA -0.165 nan 4.420 nan 0.000 0.221 210 P C 1.678 179.027 177.300 0.081 0.000 1.145 210 P CA 0.800 63.928 63.100 0.046 0.000 0.795 210 P CB 0.364 32.097 31.700 0.055 0.000 0.775 211 I N -0.059 120.566 120.570 0.091 0.000 2.423 211 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 211 I C 1.935 178.135 176.117 0.137 0.000 1.151 211 I CA 1.376 62.770 61.300 0.156 0.000 1.421 211 I CB -0.485 37.556 38.000 0.069 0.000 1.079 211 I HN -0.170 nan 8.210 nan 0.000 0.431 212 R N 0.293 120.819 120.500 0.045 0.000 2.200 212 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 212 R C 2.250 178.501 176.300 -0.082 0.000 1.127 212 R CA 1.129 57.225 56.100 -0.006 0.000 0.989 212 R CB -0.571 29.718 30.300 -0.018 0.000 0.869 212 R HN 0.500 nan 8.270 nan 0.000 0.459 213 A N 0.197 122.915 122.820 -0.170 0.000 2.024 213 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 213 A C 1.457 178.633 177.584 -0.681 0.000 1.164 213 A CA 1.249 53.015 52.037 -0.451 0.000 0.643 213 A CB -0.302 18.321 19.000 -0.628 0.000 0.806 213 A HN 0.266 nan 8.150 nan 0.000 0.451 214 F N -1.271 118.636 119.950 -0.071 0.000 2.717 214 F HA 0.281 4.808 4.527 -0.000 0.000 0.295 214 F C 1.557 177.303 175.800 -0.090 0.000 1.117 214 F CA 0.031 57.960 58.000 -0.118 0.000 1.361 214 F CB -0.013 38.925 39.000 -0.104 0.000 1.112 214 F HN 0.020 nan 8.300 nan 0.000 0.594 215 L N -0.137 121.122 121.223 0.060 0.000 2.552 215 L HA -0.028 4.312 4.340 -0.000 0.000 0.227 215 L C 1.849 178.718 176.870 -0.003 0.000 1.146 215 L CA 0.821 55.682 54.840 0.036 0.000 0.858 215 L CB -0.531 41.546 42.059 0.030 0.000 0.969 215 L HN 0.166 nan 8.230 nan 0.000 0.451 216 S N -2.527 113.150 115.700 -0.037 0.000 2.556 216 S HA 0.184 4.654 4.470 -0.000 0.000 0.216 216 S C 0.697 175.273 174.600 -0.040 0.000 0.970 216 S CA -0.451 57.723 58.200 -0.042 0.000 0.912 216 S CB 0.254 63.416 63.200 -0.063 0.000 0.790 216 S HN 0.233 nan 8.310 nan 0.000 0.504 217 Q N 1.151 120.929 119.800 -0.038 0.000 2.445 217 Q HA 0.541 4.881 4.340 -0.000 0.000 0.281 217 Q C -3.051 172.956 176.000 0.012 0.000 1.101 217 Q CA -2.290 53.497 55.803 -0.026 0.000 0.833 217 Q CB 0.609 29.306 28.738 -0.069 0.000 1.416 217 Q HN 0.064 nan 8.270 nan 0.000 0.451 218 P HA 0.200 nan 4.420 nan 0.000 0.265 218 P C -0.725 176.641 177.300 0.110 0.000 1.193 218 P CA 0.456 63.600 63.100 0.073 0.000 0.765 218 P CB 0.335 32.088 31.700 0.088 0.000 0.823 219 I N 1.126 121.759 120.570 0.105 0.000 2.787 219 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 219 I C -1.552 174.636 176.117 0.118 0.000 1.365 219 I CA -0.975 60.407 61.300 0.136 0.000 1.029 219 I CB 1.888 39.962 38.000 0.124 0.000 1.313 219 I HN 0.324 nan 8.210 nan 0.000 0.431 220 A N 4.597 127.507 122.820 0.149 0.000 2.258 220 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 220 A C -0.527 177.188 177.584 0.219 0.000 1.279 220 A CA -0.354 51.785 52.037 0.169 0.000 0.876 220 A CB 0.646 19.802 19.000 0.259 0.000 1.170 220 A HN 0.611 nan 8.150 nan 0.000 0.520 221 T N 3.062 117.703 114.554 0.145 0.000 2.744 221 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 221 T C -1.056 173.751 174.700 0.177 0.000 0.957 221 T CA 0.464 62.668 62.100 0.173 0.000 1.002 221 T CB -0.103 68.827 68.868 0.104 0.000 0.919 221 T HN 0.390 nan 8.240 nan 0.000 0.468 222 Y N 2.495 122.844 120.300 0.081 0.000 2.417 222 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 222 Y C -0.368 175.670 175.900 0.230 0.000 0.961 222 Y CA -1.293 56.859 58.100 0.087 0.000 1.215 222 Y CB 0.817 39.228 38.460 -0.082 0.000 1.120 222 Y HN 0.740 nan 8.280 nan 0.000 0.499 223 W N 3.717 125.080 121.300 0.106 0.000 2.761 223 W HA 0.831 5.491 4.660 -0.000 0.000 0.340 223 W C -1.537 175.020 176.519 0.063 0.000 1.072 223 W CA -0.887 56.510 57.345 0.086 0.000 1.215 223 W CB 1.529 31.009 29.460 0.034 0.000 1.420 223 W HN 0.550 nan 8.180 nan 0.000 0.519 224 A N 5.790 128.012 122.820 -0.997 0.000 2.539 224 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 224 A C -2.809 173.666 177.584 -1.849 0.000 1.073 224 A CA -1.634 49.727 52.037 -1.125 0.000 0.700 224 A CB 1.308 20.041 19.000 -0.445 0.000 1.296 224 A HN 0.413 nan 8.150 nan 0.000 0.405 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 62.707 63.100 -0.655 0.000 0.800 225 P CB 0.000 31.562 31.700 -0.231 0.000 0.726