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 1cn4_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPKFESKAAL LAARGPEELL cFTERLEDLV cFWEEAASAG VGPGQYSFSY DATA SEQUENCE QLEDEPWKLc RLHQAPTARG AVRFWcSLPT ADTSSFVPLE LRVTAASGAP DATA SEQUENCE RYHRVIHINE VVLLDAPVGL VARLADESGH VVLRWLPPPE TPMTSHIRYE DATA SEQUENCE VDVSAGQGAG SVQRVEILEG RTECVLSNLR GRTRYTFAVR ARMAEPSFGG DATA SEQUENCE FWSEWSEPVS LLTPSDLD 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.348 176.300 0.080 0.000 2.045 8 D CA 0.000 54.038 54.000 0.064 0.000 0.868 8 D CB 0.000 40.825 40.800 0.042 0.000 0.688 9 P HA -0.046 nan 4.420 nan 0.000 0.199 9 P C 1.508 178.818 177.300 0.018 0.000 1.169 9 P CA 2.437 65.544 63.100 0.013 0.000 0.900 9 P CB -0.374 31.332 31.700 0.009 0.000 0.733 10 K N -0.539 119.882 120.400 0.036 0.000 2.304 10 K HA -0.223 4.097 4.320 0.000 0.000 0.204 10 K C 1.974 178.623 176.600 0.082 0.000 1.044 10 K CA 2.015 58.323 56.287 0.035 0.000 0.932 10 K CB -2.069 30.459 32.500 0.046 0.000 0.735 10 K HN 0.218 nan 8.250 nan 0.000 0.468 11 F N 1.995 121.917 119.950 -0.047 0.000 2.046 11 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 11 F C 1.985 177.728 175.800 -0.096 0.000 1.123 11 F CA 2.253 60.237 58.000 -0.026 0.000 1.199 11 F CB -0.783 38.151 39.000 -0.108 0.000 0.972 11 F HN 0.460 nan 8.300 nan 0.000 0.474 12 E N 0.287 120.224 120.200 -0.438 0.000 2.136 12 E HA -0.246 4.104 4.350 0.000 0.000 0.202 12 E C 2.323 178.708 176.600 -0.358 0.000 1.019 12 E CA 2.181 58.242 56.400 -0.564 0.000 0.819 12 E CB -0.457 29.028 29.700 -0.358 0.000 0.739 12 E HN 0.413 nan 8.360 nan 0.000 0.458 13 S N 0.633 116.215 115.700 -0.198 0.000 2.378 13 S HA -0.237 4.233 4.470 0.000 0.000 0.221 13 S C 1.777 176.282 174.600 -0.158 0.000 1.037 13 S CA 1.522 59.639 58.200 -0.140 0.000 1.069 13 S CB -0.305 62.847 63.200 -0.079 0.000 1.006 13 S HN 0.202 nan 8.310 nan 0.000 0.423 14 K N 1.480 121.789 120.400 -0.152 0.000 2.009 14 K HA -0.069 4.251 4.320 0.000 0.000 0.210 14 K C 2.520 178.973 176.600 -0.245 0.000 1.049 14 K CA 1.233 57.366 56.287 -0.257 0.000 0.929 14 K CB -0.535 31.711 32.500 -0.423 0.000 0.714 14 K HN 0.341 nan 8.250 nan 0.000 0.440 15 A N 1.618 124.352 122.820 -0.143 0.000 1.903 15 A HA -0.252 4.068 4.320 0.000 0.000 0.219 15 A C 2.401 179.909 177.584 -0.128 0.000 1.191 15 A CA 2.329 54.354 52.037 -0.019 0.000 0.638 15 A CB -0.945 17.642 19.000 -0.689 0.000 0.823 15 A HN 0.404 nan 8.150 nan 0.000 0.451 16 A N -1.176 121.496 122.820 -0.248 0.000 1.930 16 A HA 0.070 4.390 4.320 0.000 0.000 0.217 16 A C 2.113 179.632 177.584 -0.108 0.000 1.175 16 A CA 1.592 53.519 52.037 -0.184 0.000 0.627 16 A CB -0.538 18.346 19.000 -0.195 0.000 0.815 16 A HN 0.512 nan 8.150 nan 0.000 0.443 17 L N -0.379 120.772 121.223 -0.120 0.000 1.943 17 L HA -0.150 4.190 4.340 0.000 0.000 0.215 17 L C 2.457 179.271 176.870 -0.093 0.000 1.074 17 L CA 1.864 56.644 54.840 -0.101 0.000 0.759 17 L CB -0.616 41.364 42.059 -0.132 0.000 0.888 17 L HN 0.433 nan 8.230 nan 0.000 0.433 18 L N -1.117 120.023 121.223 -0.138 0.000 1.963 18 L HA -0.366 3.974 4.340 0.000 0.000 0.220 18 L C 2.546 179.391 176.870 -0.041 0.000 1.076 18 L CA 1.697 56.440 54.840 -0.161 0.000 0.772 18 L CB -0.844 41.085 42.059 -0.216 0.000 0.892 18 L HN 0.511 nan 8.230 nan 0.000 0.435 19 A N -0.233 122.623 122.820 0.061 0.000 1.997 19 A HA -0.457 3.863 4.320 0.000 0.000 0.237 19 A C 2.393 180.002 177.584 0.042 0.000 1.807 19 A CA 3.313 55.406 52.037 0.094 0.000 0.863 19 A CB -1.605 17.423 19.000 0.047 0.000 0.821 19 A HN 0.581 nan 8.150 nan 0.000 0.500 20 A N -0.745 122.084 122.820 0.015 0.000 1.916 20 A HA -0.380 3.940 4.320 0.000 0.000 0.224 20 A C 2.148 179.745 177.584 0.022 0.000 1.366 20 A CA 2.944 54.990 52.037 0.015 0.000 0.692 20 A CB -0.923 18.079 19.000 0.003 0.000 0.841 20 A HN 0.700 nan 8.150 nan 0.000 0.480 21 R N -0.910 119.597 120.500 0.012 0.000 2.119 21 R HA -0.095 4.245 4.340 0.000 0.000 0.246 21 R C 1.116 177.434 176.300 0.030 0.000 1.146 21 R CA 1.109 57.222 56.100 0.023 0.000 0.962 21 R CB -0.475 29.832 30.300 0.012 0.000 0.863 21 R HN 0.577 nan 8.270 nan 0.000 0.442 22 G N 0.625 109.438 108.800 0.022 0.000 3.446 22 G HA2 0.202 4.162 3.960 0.000 0.000 0.314 22 G HA3 0.202 4.162 3.960 0.000 0.000 0.314 22 G C -2.177 172.752 174.900 0.047 0.000 1.539 22 G CA -0.890 44.228 45.100 0.030 0.000 0.848 22 G HN -0.079 nan 8.290 nan 0.000 0.488 23 P HA -0.149 nan 4.420 nan 0.000 0.212 23 P C 1.210 178.588 177.300 0.130 0.000 1.180 23 P CA 1.341 64.500 63.100 0.098 0.000 0.906 23 P CB 0.302 32.050 31.700 0.081 0.000 0.782 24 E N -0.355 119.910 120.200 0.108 0.000 2.512 24 E HA 0.031 4.381 4.350 0.000 0.000 0.195 24 E C 1.001 177.660 176.600 0.098 0.000 1.083 24 E CA 0.034 56.517 56.400 0.137 0.000 0.873 24 E CB -0.049 29.723 29.700 0.119 0.000 0.897 24 E HN 0.405 nan 8.360 nan 0.000 0.514 25 E N 0.345 120.540 120.200 -0.008 0.000 2.568 25 E HA 0.352 4.702 4.350 0.000 0.000 0.242 25 E C -1.208 175.166 176.600 -0.378 0.000 0.945 25 E CA -1.164 55.068 56.400 -0.280 0.000 0.918 25 E CB 1.088 30.666 29.700 -0.203 0.000 1.386 25 E HN 0.116 nan 8.360 nan 0.000 0.426 26 L N 2.252 123.097 121.223 -0.630 0.000 2.265 26 L HA 0.386 4.726 4.340 0.000 0.000 0.288 26 L C -1.420 175.330 176.870 -0.200 0.000 1.058 26 L CA -0.028 54.586 54.840 -0.376 0.000 0.809 26 L CB 0.496 42.287 42.059 -0.446 0.000 1.179 26 L HN 0.355 nan 8.230 nan 0.000 0.429 27 L N 5.486 126.558 121.223 -0.252 0.000 2.333 27 L HA 0.583 4.923 4.340 0.000 0.000 0.280 27 L C -0.828 175.769 176.870 -0.455 0.000 1.004 27 L CA -0.555 54.047 54.840 -0.397 0.000 0.820 27 L CB 1.663 43.380 42.059 -0.571 0.000 1.247 27 L HN 0.598 nan 8.230 nan 0.000 0.416 28 c N 2.924 121.432 118.600 -0.154 0.000 2.707 28 c HA 0.898 5.468 4.570 0.000 0.000 0.313 28 c C -0.380 173.810 174.090 0.167 0.000 1.209 28 c CA -0.752 55.532 56.329 -0.075 0.000 1.635 28 c CB 1.528 44.033 42.510 -0.008 0.000 2.206 28 c HN 0.763 nan 8.230 nan 0.000 0.485 29 F N -0.510 119.473 119.950 0.055 0.000 2.817 29 F HA 0.804 5.331 4.527 0.000 0.000 0.317 29 F C -0.782 175.072 175.800 0.091 0.000 1.168 29 F CA -0.551 57.546 58.000 0.161 0.000 0.911 29 F CB 1.171 40.260 39.000 0.149 0.000 1.337 29 F HN 0.573 nan 8.300 nan 0.000 0.464 30 T N -0.934 113.855 114.554 0.392 0.000 2.864 30 T HA 0.595 4.945 4.350 0.000 0.000 0.299 30 T C -0.794 174.070 174.700 0.274 0.000 1.166 30 T CA -0.078 62.133 62.100 0.184 0.000 1.007 30 T CB 2.286 71.189 68.868 0.058 0.000 1.219 30 T HN 0.923 nan 8.240 nan 0.000 0.506 31 E N 0.531 120.826 120.200 0.158 0.000 2.720 31 E HA 0.344 4.694 4.350 0.000 0.000 0.260 31 E C 1.356 177.984 176.600 0.047 0.000 0.967 31 E CA -0.390 56.087 56.400 0.128 0.000 1.055 31 E CB 0.123 29.905 29.700 0.137 0.000 2.411 31 E HN 0.368 nan 8.360 nan 0.000 0.570 32 R N 0.692 121.212 120.500 0.032 0.000 2.357 32 R HA 0.133 4.473 4.340 0.000 0.000 0.202 32 R C 0.521 176.817 176.300 -0.006 0.000 1.047 32 R CA 0.484 56.590 56.100 0.009 0.000 1.034 32 R CB -0.660 29.649 30.300 0.015 0.000 0.875 32 R HN 0.318 nan 8.270 nan 0.000 0.473 33 L N -0.954 120.265 121.223 -0.006 0.000 5.081 33 L HA -0.326 4.014 4.340 0.000 0.000 0.423 33 L C -0.311 176.553 176.870 -0.009 0.000 1.019 33 L CA 1.170 56.001 54.840 -0.015 0.000 1.223 33 L CB -0.758 41.285 42.059 -0.026 0.000 1.940 33 L HN 0.310 nan 8.230 nan 0.000 0.675 34 E N 0.904 121.101 120.200 -0.005 0.000 2.499 34 E HA 0.164 4.514 4.350 0.000 0.000 0.207 34 E C -0.242 176.348 176.600 -0.017 0.000 1.034 34 E CA 0.195 56.592 56.400 -0.004 0.000 1.098 34 E CB 0.302 30.005 29.700 0.005 0.000 1.148 34 E HN 0.469 nan 8.360 nan 0.000 0.447 35 D N -0.069 120.312 120.400 -0.032 0.000 2.722 35 D HA 0.202 4.842 4.640 0.000 0.000 0.231 35 D C -1.370 174.875 176.300 -0.092 0.000 1.218 35 D CA -0.739 53.227 54.000 -0.056 0.000 0.753 35 D CB 1.137 41.904 40.800 -0.053 0.000 1.471 35 D HN -0.021 nan 8.370 nan 0.000 0.455 36 L N 0.693 121.841 121.223 -0.125 0.000 2.401 36 L HA 0.722 5.062 4.340 0.000 0.000 0.266 36 L C -1.669 175.071 176.870 -0.218 0.000 0.991 36 L CA -0.554 54.182 54.840 -0.173 0.000 0.818 36 L CB 2.068 44.041 42.059 -0.144 0.000 1.321 36 L HN 0.483 nan 8.230 nan 0.000 0.413 37 V N 3.182 122.885 119.914 -0.352 0.000 2.612 37 V HA 0.526 4.646 4.120 0.000 0.000 0.301 37 V C -0.757 175.173 176.094 -0.274 0.000 1.059 37 V CA -0.599 61.504 62.300 -0.328 0.000 0.886 37 V CB 1.599 33.079 31.823 -0.571 0.000 1.007 37 V HN 0.911 nan 8.190 nan 0.000 0.426 38 c N 4.734 123.302 118.600 -0.052 0.000 2.771 38 c HA 1.049 5.619 4.570 0.000 0.000 0.333 38 c C -0.409 173.790 174.090 0.182 0.000 1.267 38 c CA -0.717 55.578 56.329 -0.055 0.000 1.721 38 c CB 1.445 43.989 42.510 0.057 0.000 2.222 38 c HN 0.975 nan 8.230 nan 0.000 0.485 39 F N -1.317 118.824 119.950 0.317 0.000 3.410 39 F HA 0.783 5.310 4.527 0.000 0.000 0.328 39 F C -2.043 174.118 175.800 0.601 0.000 1.099 39 F CA -1.735 56.483 58.000 0.363 0.000 0.841 39 F CB 0.279 39.442 39.000 0.271 0.000 1.527 39 F HN 0.832 nan 8.300 nan 0.000 0.478 40 W N -0.303 121.474 121.300 0.795 0.000 3.499 40 W HA 0.705 5.365 4.660 -0.000 0.000 0.288 40 W C -2.614 174.218 176.519 0.522 0.000 1.258 40 W CA -1.032 56.669 57.345 0.594 0.000 1.203 40 W CB 0.934 30.702 29.460 0.512 0.000 1.325 40 W HN 0.711 nan 8.180 nan 0.000 0.564 41 E N 2.563 123.083 120.200 0.533 0.000 2.182 41 E HA 0.275 4.625 4.350 0.000 0.000 0.258 41 E C -0.828 175.998 176.600 0.376 0.000 0.879 41 E CA -0.957 55.630 56.400 0.313 0.000 0.754 41 E CB 1.973 31.754 29.700 0.135 0.000 1.162 41 E HN 0.460 nan 8.360 nan 0.000 0.419 42 E N 1.685 122.138 120.200 0.420 0.000 2.199 42 E HA 0.652 5.002 4.350 0.000 0.000 0.269 42 E C -0.799 175.948 176.600 0.246 0.000 0.899 42 E CA -1.261 55.364 56.400 0.375 0.000 0.772 42 E CB 1.727 31.730 29.700 0.505 0.000 1.155 42 E HN 0.389 nan 8.360 nan 0.000 0.408 43 A N 2.519 125.447 122.820 0.180 0.000 2.440 43 A HA 0.547 4.867 4.320 0.000 0.000 0.251 43 A C -0.201 177.463 177.584 0.133 0.000 1.089 43 A CA 0.192 52.302 52.037 0.122 0.000 0.779 43 A CB 0.279 19.337 19.000 0.096 0.000 1.022 43 A HN 0.774 nan 8.150 nan 0.000 0.492 44 A N 1.968 124.850 122.820 0.103 0.000 2.491 44 A HA 0.634 4.954 4.320 0.000 0.000 0.293 44 A C 0.180 177.802 177.584 0.063 0.000 1.047 44 A CA 0.287 52.385 52.037 0.101 0.000 0.735 44 A CB 1.138 20.223 19.000 0.141 0.000 1.281 44 A HN 1.210 nan 8.150 nan 0.000 0.398 45 S N 1.602 117.334 115.700 0.053 0.000 2.860 45 S HA 0.448 4.918 4.470 0.000 0.000 0.181 45 S C 1.313 175.932 174.600 0.031 0.000 0.763 45 S CA 0.919 59.141 58.200 0.036 0.000 0.829 45 S CB -0.168 63.050 63.200 0.031 0.000 0.793 45 S HN 1.946 nan 8.310 nan 0.000 0.614 46 A N 1.113 123.951 122.820 0.030 0.000 3.051 46 A HA 0.567 4.887 4.320 0.000 0.000 0.257 46 A C 0.636 178.236 177.584 0.027 0.000 1.785 46 A CA 0.397 52.449 52.037 0.024 0.000 1.420 46 A CB -1.703 17.309 19.000 0.020 0.000 1.063 46 A HN 1.293 nan 8.150 nan 0.000 0.630 47 G N -1.291 107.528 108.800 0.031 0.000 2.634 47 G HA2 0.488 4.448 3.960 0.000 0.000 0.568 47 G HA3 0.488 4.448 3.960 0.000 0.000 0.568 47 G C -1.033 173.902 174.900 0.059 0.000 1.495 47 G CA -0.020 45.100 45.100 0.034 0.000 0.903 47 G HN 1.982 nan 8.290 nan 0.000 0.646 48 V N 0.869 120.819 119.914 0.060 0.000 2.700 48 V HA 0.769 4.889 4.120 0.000 0.000 0.246 48 V C -0.054 176.087 176.094 0.077 0.000 1.817 48 V CA 0.858 63.224 62.300 0.110 0.000 0.832 48 V CB 1.248 33.133 31.823 0.104 0.000 1.340 48 V HN 3.058 nan 8.190 nan 0.000 0.479 49 G N 5.527 114.412 108.800 0.142 0.000 2.340 49 G HA2 0.461 4.421 3.960 0.000 0.000 0.300 49 G HA3 0.461 4.421 3.960 0.000 0.000 0.300 49 G C -3.120 171.902 174.900 0.203 0.000 1.488 49 G CA 0.237 45.394 45.100 0.095 0.000 0.878 49 G HN 0.580 nan 8.290 nan 0.000 0.618 50 P HA 0.013 nan 4.420 nan 0.000 0.216 50 P C 1.772 179.136 177.300 0.107 0.000 1.150 50 P CA 1.646 64.855 63.100 0.182 0.000 0.837 50 P CB 0.190 31.930 31.700 0.066 0.000 0.786 51 G N -0.677 108.151 108.800 0.046 0.000 3.324 51 G HA2 -0.113 3.847 3.960 0.000 0.000 0.232 51 G HA3 -0.113 3.847 3.960 0.000 0.000 0.232 51 G C 0.828 175.710 174.900 -0.031 0.000 1.213 51 G CA 0.122 45.227 45.100 0.008 0.000 1.637 51 G HN 0.330 nan 8.290 nan 0.000 0.572 52 Q N -1.424 118.337 119.800 -0.064 0.000 2.546 52 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 52 Q C -0.378 175.424 176.000 -0.330 0.000 0.740 52 Q CA 0.027 55.666 55.803 -0.274 0.000 0.879 52 Q CB 0.731 29.180 28.738 -0.481 0.000 1.265 52 Q HN 0.444 nan 8.270 nan 0.000 0.585 53 Y N 1.062 121.398 120.300 0.061 0.000 2.419 53 Y HA 0.384 4.934 4.550 0.000 0.000 0.328 53 Y C -0.078 175.881 175.900 0.098 0.000 1.162 53 Y CA -1.186 56.942 58.100 0.046 0.000 1.174 53 Y CB 1.635 40.119 38.460 0.039 0.000 1.228 53 Y HN -0.049 nan 8.280 nan 0.000 0.473 54 S N 1.859 117.736 115.700 0.295 0.000 2.519 54 S HA 0.620 5.090 4.470 0.000 0.000 0.309 54 S C -1.347 173.420 174.600 0.280 0.000 1.100 54 S CA -0.703 57.624 58.200 0.211 0.000 1.059 54 S CB 1.092 64.350 63.200 0.097 0.000 1.008 54 S HN 0.452 nan 8.310 nan 0.000 0.478 55 F N 3.422 123.452 119.950 0.134 0.000 2.427 55 F HA 0.652 5.179 4.527 -0.000 0.000 0.348 55 F C -0.133 175.749 175.800 0.138 0.000 1.125 55 F CA -0.293 57.805 58.000 0.165 0.000 0.989 55 F CB 1.440 40.598 39.000 0.263 0.000 1.165 55 F HN 0.811 nan 8.300 nan 0.000 0.442 56 S N 5.767 121.267 115.700 -0.334 0.000 2.548 56 S HA 0.836 5.306 4.470 0.000 0.000 0.286 56 S C -1.299 173.194 174.600 -0.178 0.000 1.098 56 S CA -0.543 57.495 58.200 -0.270 0.000 0.930 56 S CB 2.064 65.143 63.200 -0.201 0.000 1.070 56 S HN 0.753 nan 8.310 nan 0.000 0.480 57 Y N -0.746 119.574 120.300 0.033 0.000 2.818 57 Y HA 0.831 5.381 4.550 0.000 0.000 0.322 57 Y C -0.995 174.903 175.900 -0.004 0.000 1.323 57 Y CA -1.068 57.058 58.100 0.043 0.000 1.090 57 Y CB 1.042 39.395 38.460 -0.178 0.000 1.328 57 Y HN 0.961 nan 8.280 nan 0.000 0.482 58 Q N 1.173 120.931 119.800 -0.070 0.000 2.468 58 Q HA 0.408 4.748 4.340 0.000 0.000 0.263 58 Q C -2.504 173.333 176.000 -0.273 0.000 0.979 58 Q CA -0.693 54.883 55.803 -0.378 0.000 0.932 58 Q CB 2.039 30.003 28.738 -1.290 0.000 1.462 58 Q HN 0.969 nan 8.270 nan 0.000 0.403 59 L N 3.477 124.611 121.223 -0.149 0.000 2.261 59 L HA 0.307 4.647 4.340 0.000 0.000 0.289 59 L C 0.382 177.147 176.870 -0.174 0.000 1.059 59 L CA -0.358 54.401 54.840 -0.135 0.000 0.816 59 L CB 1.118 43.145 42.059 -0.054 0.000 1.191 59 L HN 0.833 nan 8.230 nan 0.000 0.431 60 E N 4.738 124.823 120.200 -0.191 0.000 3.495 60 E HA -0.263 4.087 4.350 0.000 0.000 0.272 60 E C -0.109 176.423 176.600 -0.113 0.000 0.845 60 E CA 0.761 57.067 56.400 -0.157 0.000 0.974 60 E CB 0.149 29.787 29.700 -0.104 0.000 0.919 60 E HN 0.671 nan 8.360 nan 0.000 0.556 61 D N 2.375 122.708 120.400 -0.112 0.000 3.070 61 D HA -0.162 4.478 4.640 0.000 0.000 0.210 61 D C -0.689 175.568 176.300 -0.071 0.000 1.103 61 D CA 1.354 55.310 54.000 -0.073 0.000 0.980 61 D CB -0.665 40.107 40.800 -0.046 0.000 1.100 61 D HN 0.614 nan 8.370 nan 0.000 0.423 62 E N 0.124 120.261 120.200 -0.106 0.000 2.317 62 E HA 0.337 4.687 4.350 0.000 0.000 0.270 62 E C -2.426 174.106 176.600 -0.113 0.000 0.885 62 E CA -1.773 54.578 56.400 -0.082 0.000 0.760 62 E CB 2.507 32.172 29.700 -0.057 0.000 1.227 62 E HN -0.131 nan 8.360 nan 0.000 0.434 63 P HA -0.119 nan 4.420 nan 0.000 0.262 63 P C -0.710 176.588 177.300 -0.003 0.000 1.182 63 P CA 0.283 63.378 63.100 -0.008 0.000 0.761 63 P CB 0.325 32.031 31.700 0.011 0.000 0.795 64 W N 3.647 124.892 121.300 -0.092 0.000 2.253 64 W HA 0.052 4.712 4.660 0.000 0.000 0.348 64 W C 1.211 177.592 176.519 -0.230 0.000 1.267 64 W CA 0.397 57.650 57.345 -0.154 0.000 1.298 64 W CB 0.323 29.707 29.460 -0.127 0.000 1.181 64 W HN 0.304 nan 8.180 nan 0.000 0.585 65 K N 1.486 121.827 120.400 -0.098 0.000 2.439 65 K HA 0.669 4.989 4.320 0.000 0.000 0.260 65 K C -1.303 175.067 176.600 -0.382 0.000 1.032 65 K CA -1.167 54.936 56.287 -0.307 0.000 0.882 65 K CB 1.856 34.042 32.500 -0.523 0.000 1.420 65 K HN 0.229 nan 8.250 nan 0.000 0.455 66 L N 0.203 121.276 121.223 -0.249 0.000 2.319 66 L HA 0.561 4.901 4.340 0.000 0.000 0.267 66 L C -0.745 176.148 176.870 0.037 0.000 1.011 66 L CA -0.951 53.827 54.840 -0.104 0.000 0.818 66 L CB 1.938 43.984 42.059 -0.020 0.000 1.316 66 L HN 0.601 nan 8.230 nan 0.000 0.432 67 c N 1.457 120.224 118.600 0.278 0.000 2.493 67 c HA 0.458 5.028 4.570 0.000 0.000 0.326 67 c C 0.218 174.479 174.090 0.286 0.000 1.200 67 c CA -0.828 55.764 56.329 0.438 0.000 1.739 67 c CB 1.518 44.562 42.510 0.890 0.000 2.300 67 c HN 0.893 nan 8.230 nan 0.000 0.500 68 R N 5.109 125.704 120.500 0.158 0.000 2.309 68 R HA 0.344 4.684 4.340 0.000 0.000 0.331 68 R C -0.756 175.470 176.300 -0.123 0.000 1.116 68 R CA -0.164 55.929 56.100 -0.012 0.000 0.970 68 R CB -0.005 30.245 30.300 -0.084 0.000 1.024 68 R HN 0.789 nan 8.270 nan 0.000 0.472 69 L N 4.455 125.627 121.223 -0.085 0.000 2.397 69 L HA 0.188 4.528 4.340 0.000 0.000 0.271 69 L C -0.045 176.590 176.870 -0.391 0.000 1.148 69 L CA -0.092 54.677 54.840 -0.118 0.000 0.825 69 L CB 0.715 42.826 42.059 0.086 0.000 1.117 69 L HN 0.699 nan 8.230 nan 0.000 0.456 70 H N 1.015 119.800 119.070 -0.475 0.000 2.710 70 H HA 0.563 5.119 4.556 0.000 0.000 0.361 70 H C -0.829 174.300 175.328 -0.332 0.000 1.175 70 H CA -0.632 55.073 56.048 -0.571 0.000 1.206 70 H CB 1.501 30.506 29.762 -1.263 0.000 1.750 70 H HN 0.452 nan 8.280 nan 0.000 0.553 71 Q N 0.037 119.827 119.800 -0.016 0.000 2.484 71 Q HA 0.842 5.183 4.340 0.000 0.000 0.285 71 Q C -1.447 174.611 176.000 0.097 0.000 1.097 71 Q CA -1.319 54.455 55.803 -0.048 0.000 0.802 71 Q CB 3.324 31.951 28.738 -0.185 0.000 1.444 71 Q HN 0.759 nan 8.270 nan 0.000 0.429 72 A N 1.509 124.307 122.820 -0.037 0.000 2.599 72 A HA 0.665 4.985 4.320 0.000 0.000 0.294 72 A C -2.847 174.667 177.584 -0.116 0.000 1.055 72 A CA -1.015 51.009 52.037 -0.022 0.000 0.683 72 A CB 1.670 20.691 19.000 0.034 0.000 1.278 72 A HN 0.437 nan 8.150 nan 0.000 0.412 73 P HA 0.488 nan 4.420 nan 0.000 0.282 73 P C -0.553 176.679 177.300 -0.114 0.000 1.249 73 P CA 0.118 63.161 63.100 -0.095 0.000 0.806 73 P CB 1.322 32.983 31.700 -0.066 0.000 0.984 74 T N 0.883 115.374 114.554 -0.104 0.000 2.888 74 T HA 0.393 4.743 4.350 0.000 0.000 0.284 74 T C 1.520 176.168 174.700 -0.087 0.000 1.017 74 T CA -0.323 61.708 62.100 -0.114 0.000 1.022 74 T CB 1.540 70.345 68.868 -0.106 0.000 1.013 74 T HN 0.381 nan 8.240 nan 0.000 0.465 75 A N 2.024 124.788 122.820 -0.095 0.000 2.139 75 A HA -0.152 4.168 4.320 0.000 0.000 0.221 75 A C 2.062 179.613 177.584 -0.054 0.000 1.159 75 A CA 1.364 53.358 52.037 -0.073 0.000 0.662 75 A CB -0.593 18.358 19.000 -0.080 0.000 0.796 75 A HN 0.865 nan 8.150 nan 0.000 0.463 76 R N -1.959 118.509 120.500 -0.053 0.000 2.317 76 R HA 0.378 4.718 4.340 0.000 0.000 0.208 76 R C 1.178 177.464 176.300 -0.023 0.000 0.914 76 R CA 0.713 56.794 56.100 -0.032 0.000 1.060 76 R CB -0.484 29.800 30.300 -0.026 0.000 1.015 76 R HN 0.658 nan 8.270 nan 0.000 0.498 77 G N -0.101 108.680 108.800 -0.032 0.000 2.179 77 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 77 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 77 G C 0.304 175.194 174.900 -0.017 0.000 0.977 77 G CA 0.172 45.258 45.100 -0.023 0.000 0.641 77 G HN 0.711 nan 8.290 nan 0.000 0.533 78 A N -1.281 121.528 122.820 -0.019 0.000 2.326 78 A HA 0.943 5.263 4.320 0.000 0.000 0.303 78 A C 0.344 177.900 177.584 -0.047 0.000 1.164 78 A CA 0.206 52.241 52.037 -0.004 0.000 0.929 78 A CB 1.633 20.651 19.000 0.030 0.000 1.363 78 A HN 1.536 nan 8.150 nan 0.000 0.498 79 V N -0.595 119.288 119.914 -0.052 0.000 3.019 79 V HA 0.789 4.909 4.120 0.000 0.000 0.317 79 V C -0.405 175.554 176.094 -0.225 0.000 1.094 79 V CA -0.888 61.301 62.300 -0.186 0.000 1.000 79 V CB 1.761 33.402 31.823 -0.304 0.000 1.060 79 V HN 0.955 nan 8.190 nan 0.000 0.443 80 R N 3.745 124.025 120.500 -0.367 0.000 2.502 80 R HA 0.472 4.812 4.340 0.000 0.000 0.298 80 R C -2.248 173.869 176.300 -0.305 0.000 1.018 80 R CA -0.446 55.482 56.100 -0.287 0.000 0.899 80 R CB 1.209 31.352 30.300 -0.262 0.000 1.181 80 R HN 0.559 nan 8.270 nan 0.000 0.444 81 F N 5.113 124.780 119.950 -0.473 0.000 2.415 81 F HA 0.549 5.076 4.527 -0.000 0.000 0.348 81 F C 0.055 175.639 175.800 -0.359 0.000 1.119 81 F CA -0.653 57.029 58.000 -0.530 0.000 1.069 81 F CB 0.796 39.152 39.000 -1.074 0.000 1.124 81 F HN 0.340 nan 8.300 nan 0.000 0.472 82 W N 1.947 123.199 121.300 -0.079 0.000 2.929 82 W HA 0.737 5.397 4.660 0.000 0.000 0.345 82 W C -1.422 175.095 176.519 -0.003 0.000 1.151 82 W CA -2.354 55.015 57.345 0.040 0.000 1.111 82 W CB 0.946 30.523 29.460 0.194 0.000 1.449 82 W HN 0.758 nan 8.180 nan 0.000 0.572 83 c N 0.874 119.531 118.600 0.093 0.000 2.783 83 c HA 0.748 5.318 4.570 0.000 0.000 0.312 83 c C -0.691 173.426 174.090 0.044 0.000 1.182 83 c CA -0.247 56.054 56.329 -0.047 0.000 1.432 83 c CB 1.390 43.711 42.510 -0.315 0.000 1.933 83 c HN 0.592 nan 8.230 nan 0.000 0.473 84 S N 5.182 120.903 115.700 0.035 0.000 2.130 84 S HA 0.386 4.856 4.470 0.000 0.000 0.165 84 S C -0.503 174.112 174.600 0.025 0.000 1.677 84 S CA -0.439 57.763 58.200 0.004 0.000 1.227 84 S CB 0.072 63.260 63.200 -0.019 0.000 1.115 84 S HN 0.726 nan 8.310 nan 0.000 0.452 85 L N 4.223 125.456 121.223 0.016 0.000 2.781 85 L HA -0.023 4.317 4.340 0.000 0.000 0.308 85 L C -1.747 175.136 176.870 0.022 0.000 1.240 85 L CA -0.356 54.482 54.840 -0.005 0.000 0.873 85 L CB -0.558 41.391 42.059 -0.183 0.000 1.144 85 L HN 0.315 nan 8.230 nan 0.000 0.505 86 P HA 0.011 nan 4.420 nan 0.000 0.267 86 P C 0.851 178.168 177.300 0.029 0.000 1.209 86 P CA -0.059 63.077 63.100 0.061 0.000 0.763 86 P CB 0.431 32.186 31.700 0.092 0.000 0.816 87 T N 3.494 118.056 114.554 0.015 0.000 2.731 87 T HA -0.342 4.008 4.350 0.000 0.000 0.263 87 T C 1.807 176.512 174.700 0.009 0.000 1.033 87 T CA 2.694 64.797 62.100 0.005 0.000 1.160 87 T CB -0.683 68.191 68.868 0.009 0.000 0.849 87 T HN 0.591 nan 8.240 nan 0.000 0.469 88 A N 1.755 124.589 122.820 0.023 0.000 1.892 88 A HA -0.163 4.157 4.320 0.000 0.000 0.218 88 A C 1.687 179.285 177.584 0.024 0.000 1.188 88 A CA 1.920 53.974 52.037 0.027 0.000 0.631 88 A CB -0.520 18.503 19.000 0.038 0.000 0.822 88 A HN 0.475 nan 8.150 nan 0.000 0.447 89 D N 0.228 120.646 120.400 0.029 0.000 2.504 89 D HA 0.072 4.712 4.640 0.000 0.000 0.243 89 D C 0.594 176.865 176.300 -0.048 0.000 1.203 89 D CA 0.958 54.966 54.000 0.014 0.000 0.847 89 D CB -0.534 40.308 40.800 0.071 0.000 0.973 89 D HN 0.539 nan 8.370 nan 0.000 0.490 90 T N -2.365 112.168 114.554 -0.036 0.000 3.218 90 T HA 0.212 4.562 4.350 0.000 0.000 0.241 90 T C 0.461 175.140 174.700 -0.036 0.000 0.929 90 T CA -0.647 61.421 62.100 -0.053 0.000 0.979 90 T CB -0.283 68.561 68.868 -0.040 0.000 1.129 90 T HN -0.268 nan 8.240 nan 0.000 0.559 91 S N 2.446 118.128 115.700 -0.030 0.000 2.455 91 S HA 0.354 4.824 4.470 0.000 0.000 0.278 91 S C 0.510 175.098 174.600 -0.019 0.000 1.216 91 S CA -0.578 57.620 58.200 -0.005 0.000 1.055 91 S CB 0.411 63.616 63.200 0.008 0.000 0.939 91 S HN 0.637 nan 8.310 nan 0.000 0.494 92 S N 2.351 118.035 115.700 -0.027 0.000 2.632 92 S HA 0.574 5.044 4.470 0.000 0.000 0.271 92 S C -0.248 174.344 174.600 -0.013 0.000 1.260 92 S CA -0.568 57.538 58.200 -0.157 0.000 1.010 92 S CB -0.088 62.899 63.200 -0.356 0.000 0.965 92 S HN 0.635 nan 8.310 nan 0.000 0.534 93 F N -0.437 119.560 119.950 0.078 0.000 2.860 93 F HA -0.083 4.444 4.527 0.000 0.000 0.355 93 F C -0.242 175.626 175.800 0.113 0.000 1.024 93 F CA 0.153 58.180 58.000 0.046 0.000 1.160 93 F CB -1.721 37.239 39.000 -0.068 0.000 1.422 93 F HN 0.391 nan 8.300 nan 0.000 0.766 94 V N 0.444 120.584 119.914 0.378 0.000 2.914 94 V HA 0.423 4.543 4.120 0.000 0.000 0.259 94 V C -2.461 173.573 176.094 -0.101 0.000 1.631 94 V CA -1.394 61.008 62.300 0.170 0.000 0.886 94 V CB 1.808 33.675 31.823 0.073 0.000 1.173 94 V HN 0.004 nan 8.190 nan 0.000 0.476 95 P HA 0.035 nan 4.420 nan 0.000 0.257 95 P C -1.014 176.087 177.300 -0.332 0.000 1.153 95 P CA 0.415 63.243 63.100 -0.454 0.000 0.762 95 P CB 0.118 31.709 31.700 -0.182 0.000 0.743 96 L N 4.099 125.100 121.223 -0.370 0.000 2.319 96 L HA 0.415 4.755 4.340 0.000 0.000 0.281 96 L C -0.136 176.598 176.870 -0.228 0.000 1.005 96 L CA -0.490 54.196 54.840 -0.257 0.000 0.828 96 L CB 1.071 42.990 42.059 -0.233 0.000 1.227 96 L HN 0.251 nan 8.230 nan 0.000 0.415 97 E N 4.852 124.912 120.200 -0.235 0.000 2.191 97 E HA 0.620 4.970 4.350 0.000 0.000 0.278 97 E C -1.593 174.954 176.600 -0.089 0.000 0.972 97 E CA -0.622 55.658 56.400 -0.199 0.000 0.804 97 E CB 1.109 30.671 29.700 -0.231 0.000 1.110 97 E HN 0.693 nan 8.360 nan 0.000 0.394 98 L N 4.027 125.197 121.223 -0.087 0.000 2.365 98 L HA 0.628 4.968 4.340 0.000 0.000 0.273 98 L C -0.276 176.565 176.870 -0.048 0.000 1.000 98 L CA -0.855 53.965 54.840 -0.034 0.000 0.819 98 L CB 2.017 44.073 42.059 -0.005 0.000 1.284 98 L HN 0.434 nan 8.230 nan 0.000 0.418 99 R N 2.095 122.581 120.500 -0.024 0.000 2.502 99 R HA 0.596 4.936 4.340 0.000 0.000 0.298 99 R C -1.477 174.801 176.300 -0.036 0.000 1.018 99 R CA -0.646 55.454 56.100 -0.001 0.000 0.899 99 R CB 2.733 33.016 30.300 -0.029 0.000 1.181 99 R HN 0.304 nan 8.270 nan 0.000 0.444 100 V N 3.157 123.079 119.914 0.013 0.000 2.370 100 V HA 0.428 4.548 4.120 0.000 0.000 0.283 100 V C -0.165 175.841 176.094 -0.147 0.000 1.023 100 V CA -0.234 62.047 62.300 -0.032 0.000 0.857 100 V CB 1.878 33.531 31.823 -0.283 0.000 0.985 100 V HN 0.761 nan 8.190 nan 0.000 0.443 101 T N 3.782 118.308 114.554 -0.045 0.000 2.893 101 T HA 0.746 5.096 4.350 0.000 0.000 0.291 101 T C -0.005 174.809 174.700 0.189 0.000 1.028 101 T CA -0.388 61.709 62.100 -0.005 0.000 0.995 101 T CB 1.934 70.792 68.868 -0.016 0.000 1.051 101 T HN 0.831 nan 8.240 nan 0.000 0.470 102 A N 1.165 124.108 122.820 0.205 0.000 2.302 102 A HA 0.734 5.054 4.320 0.000 0.000 0.285 102 A C 1.652 179.262 177.584 0.044 0.000 1.105 102 A CA -0.111 52.065 52.037 0.232 0.000 0.816 102 A CB -0.037 19.064 19.000 0.168 0.000 1.067 102 A HN 1.073 nan 8.150 nan 0.000 0.489 103 A N 1.124 123.921 122.820 -0.039 0.000 1.986 103 A HA -0.150 4.170 4.320 0.000 0.000 0.220 103 A C 2.359 179.925 177.584 -0.029 0.000 1.171 103 A CA 2.665 54.681 52.037 -0.036 0.000 0.640 103 A CB -1.210 17.753 19.000 -0.062 0.000 0.811 103 A HN 1.692 nan 8.150 nan 0.000 0.451 104 S N -1.804 113.876 115.700 -0.032 0.000 2.400 104 S HA 0.219 4.689 4.470 0.000 0.000 0.232 104 S C 1.608 176.195 174.600 -0.022 0.000 1.025 104 S CA 1.507 59.692 58.200 -0.025 0.000 0.993 104 S CB -0.627 62.559 63.200 -0.022 0.000 0.808 104 S HN 2.028 nan 8.310 nan 0.000 0.478 105 G N 0.470 109.260 108.800 -0.016 0.000 2.154 105 G HA2 0.100 4.060 3.960 0.000 0.000 0.186 105 G HA3 0.100 4.060 3.960 0.000 0.000 0.186 105 G C 0.104 174.989 174.900 -0.026 0.000 1.000 105 G CA -0.123 44.963 45.100 -0.024 0.000 0.664 105 G HN 1.156 nan 8.290 nan 0.000 0.513 106 A N 0.335 123.145 122.820 -0.016 0.000 2.351 106 A HA 0.704 5.024 4.320 0.000 0.000 0.257 106 A C -1.994 175.567 177.584 -0.039 0.000 1.087 106 A CA -1.007 51.015 52.037 -0.024 0.000 0.798 106 A CB 0.300 19.291 19.000 -0.015 0.000 1.033 106 A HN 0.097 nan 8.150 nan 0.000 0.488 107 P HA 0.205 nan 4.420 nan 0.000 0.271 107 P C 0.371 177.615 177.300 -0.094 0.000 1.380 107 P CA -0.121 62.944 63.100 -0.059 0.000 0.992 107 P CB 0.843 32.515 31.700 -0.047 0.000 1.230 108 R N 4.302 124.694 120.500 -0.180 0.000 2.043 108 R HA 0.084 4.424 4.340 0.000 0.000 0.221 108 R C -0.181 175.920 176.300 -0.332 0.000 1.196 108 R CA 1.688 57.545 56.100 -0.405 0.000 0.949 108 R CB -0.522 29.334 30.300 -0.740 0.000 0.838 108 R HN 0.211 nan 8.270 nan 0.000 0.446 109 Y N 0.334 120.478 120.300 -0.261 0.000 2.446 109 Y HA 0.490 5.040 4.550 0.000 0.000 0.345 109 Y C -0.597 175.280 175.900 -0.038 0.000 0.984 109 Y CA -1.469 56.517 58.100 -0.191 0.000 1.058 109 Y CB 1.546 39.797 38.460 -0.348 0.000 1.220 109 Y HN 0.266 nan 8.280 nan 0.000 0.455 110 H N 3.667 122.798 119.070 0.101 0.000 2.966 110 H HA 0.663 5.219 4.556 0.000 0.000 0.347 110 H C -1.442 173.912 175.328 0.043 0.000 1.048 110 H CA -0.570 55.514 56.048 0.061 0.000 1.295 110 H CB 1.857 31.646 29.762 0.043 0.000 1.744 110 H HN 0.903 nan 8.280 nan 0.000 0.513 111 R N 3.257 123.497 120.500 -0.433 0.000 2.712 111 R HA 0.483 4.823 4.340 0.000 0.000 0.272 111 R C -1.964 174.186 176.300 -0.250 0.000 1.032 111 R CA -0.667 55.303 56.100 -0.217 0.000 0.874 111 R CB 1.990 32.237 30.300 -0.087 0.000 1.256 111 R HN 0.272 nan 8.270 nan 0.000 0.468 112 V N 4.153 123.990 119.914 -0.129 0.000 2.638 112 V HA 0.639 4.759 4.120 0.000 0.000 0.306 112 V C -0.345 175.685 176.094 -0.105 0.000 1.052 112 V CA -0.512 61.712 62.300 -0.128 0.000 0.885 112 V CB 1.555 33.324 31.823 -0.089 0.000 0.999 112 V HN 0.724 nan 8.190 nan 0.000 0.424 113 I N 0.854 121.326 120.570 -0.162 0.000 3.352 113 I HA 0.709 4.879 4.170 0.000 0.000 0.316 113 I C -1.236 174.700 176.117 -0.301 0.000 1.214 113 I CA -0.996 60.220 61.300 -0.139 0.000 0.934 113 I CB 2.655 40.615 38.000 -0.065 0.000 1.310 113 I HN 0.529 nan 8.210 nan 0.000 0.475 114 H N 1.165 120.191 119.070 -0.074 0.000 2.800 114 H HA 0.539 5.095 4.556 0.000 0.000 0.322 114 H C 0.610 175.869 175.328 -0.115 0.000 0.979 114 H CA -0.515 55.473 56.048 -0.101 0.000 1.277 114 H CB 1.906 31.605 29.762 -0.106 0.000 1.484 114 H HN 0.569 nan 8.280 nan 0.000 0.512 115 I N 1.821 122.362 120.570 -0.047 0.000 2.143 115 I HA -0.427 3.743 4.170 0.000 0.000 0.245 115 I C 2.047 178.134 176.117 -0.049 0.000 1.068 115 I CA 1.711 62.977 61.300 -0.056 0.000 1.326 115 I CB -0.176 37.775 38.000 -0.081 0.000 1.028 115 I HN 0.766 nan 8.210 nan 0.000 0.412 116 N N 0.896 119.527 118.700 -0.115 0.000 2.585 116 N HA -0.203 4.537 4.740 0.000 0.000 0.188 116 N C 1.016 176.526 175.510 0.000 0.000 1.102 116 N CA 1.003 54.005 53.050 -0.079 0.000 0.920 116 N CB -0.265 37.925 38.487 -0.495 0.000 0.963 116 N HN 0.590 nan 8.380 nan 0.000 0.447 117 E N 0.348 120.524 120.200 -0.040 0.000 2.501 117 E HA 0.059 4.409 4.350 0.000 0.000 0.201 117 E C 0.537 177.027 176.600 -0.183 0.000 1.016 117 E CA -0.053 56.295 56.400 -0.085 0.000 0.920 117 E CB 0.753 30.422 29.700 -0.052 0.000 1.023 117 E HN 0.355 nan 8.360 nan 0.000 0.474 118 V N -2.097 117.755 119.914 -0.105 0.000 2.991 118 V HA 0.266 4.386 4.120 0.000 0.000 0.355 118 V C 0.272 176.458 176.094 0.153 0.000 1.384 118 V CA -0.615 61.651 62.300 -0.057 0.000 1.171 118 V CB 0.095 32.048 31.823 0.216 0.000 1.190 118 V HN -0.199 nan 8.190 nan 0.000 0.540 119 V N 2.447 122.371 119.914 0.017 0.000 2.655 119 V HA 0.323 4.443 4.120 0.000 0.000 0.300 119 V C 0.115 176.295 176.094 0.144 0.000 1.044 119 V CA 0.154 62.502 62.300 0.080 0.000 1.095 119 V CB 1.335 33.123 31.823 -0.059 0.000 0.952 119 V HN 0.454 nan 8.190 nan 0.000 0.485 120 L N 7.093 128.445 121.223 0.215 0.000 2.470 120 L HA 0.490 4.830 4.340 0.000 0.000 0.253 120 L C -0.242 176.657 176.870 0.047 0.000 1.163 120 L CA -0.000 54.923 54.840 0.138 0.000 0.932 120 L CB 0.542 42.610 42.059 0.016 0.000 1.213 120 L HN 0.524 nan 8.230 nan 0.000 0.485 121 L N 1.680 122.924 121.223 0.035 0.000 2.461 121 L HA 0.146 4.486 4.340 0.000 0.000 0.259 121 L C 1.019 177.899 176.870 0.017 0.000 1.248 121 L CA -0.273 54.586 54.840 0.031 0.000 0.823 121 L CB 0.181 42.260 42.059 0.033 0.000 1.111 121 L HN 0.487 nan 8.230 nan 0.000 0.516 122 D N -0.099 120.315 120.400 0.022 0.000 2.063 122 D HA 0.345 4.985 4.640 0.000 0.000 0.289 122 D C -0.202 176.098 176.300 -0.001 0.000 1.111 122 D CA 0.220 54.225 54.000 0.008 0.000 1.023 122 D CB 0.218 41.030 40.800 0.019 0.000 1.152 122 D HN 0.551 nan 8.370 nan 0.000 0.465 123 A N 0.441 123.259 122.820 -0.004 0.000 2.422 123 A HA 0.526 4.846 4.320 0.000 0.000 0.302 123 A C -2.581 174.985 177.584 -0.030 0.000 1.041 123 A CA -1.201 50.820 52.037 -0.027 0.000 0.708 123 A CB 1.674 20.658 19.000 -0.025 0.000 1.257 123 A HN 0.153 nan 8.150 nan 0.000 0.414 124 P HA 0.212 nan 4.420 nan 0.000 0.270 124 P C -0.241 177.036 177.300 -0.040 0.000 1.216 124 P CA 0.253 63.293 63.100 -0.100 0.000 0.788 124 P CB 0.473 31.961 31.700 -0.354 0.000 0.883 125 V N -1.319 118.608 119.914 0.022 0.000 3.158 125 V HA 0.634 4.754 4.120 0.000 0.000 0.315 125 V C 1.360 177.509 176.094 0.092 0.000 1.148 125 V CA -0.122 62.206 62.300 0.047 0.000 1.042 125 V CB 0.619 32.471 31.823 0.049 0.000 1.101 125 V HN 0.873 nan 8.190 nan 0.000 0.448 126 G N 0.765 109.614 108.800 0.081 0.000 2.296 126 G HA2 -0.236 3.724 3.960 0.000 0.000 0.282 126 G HA3 -0.236 3.724 3.960 0.000 0.000 0.282 126 G C -0.116 174.868 174.900 0.140 0.000 1.014 126 G CA 0.707 45.865 45.100 0.096 0.000 0.812 126 G HN 0.923 nan 8.290 nan 0.000 0.508 127 L N 0.507 121.825 121.223 0.157 0.000 2.540 127 L HA 0.450 4.790 4.340 0.000 0.000 0.276 127 L C 0.554 177.530 176.870 0.177 0.000 1.212 127 L CA 0.482 55.452 54.840 0.217 0.000 0.893 127 L CB 1.087 43.240 42.059 0.156 0.000 1.138 127 L HN 0.859 nan 8.230 nan 0.000 0.491 128 V N 3.265 123.290 119.914 0.185 0.000 2.568 128 V HA 0.805 4.925 4.120 0.000 0.000 0.276 128 V C -0.227 175.945 176.094 0.129 0.000 1.002 128 V CA -0.370 62.015 62.300 0.141 0.000 0.879 128 V CB 0.634 32.512 31.823 0.092 0.000 1.040 128 V HN 1.067 nan 8.190 nan 0.000 0.457 129 A N 5.207 128.134 122.820 0.179 0.000 2.258 129 A HA 1.000 5.320 4.320 0.000 0.000 0.316 129 A C 0.076 177.761 177.584 0.169 0.000 1.279 129 A CA -0.660 51.447 52.037 0.117 0.000 0.876 129 A CB 0.962 19.959 19.000 -0.006 0.000 1.170 129 A HN 1.210 nan 8.150 nan 0.000 0.520 130 R N 2.075 122.632 120.500 0.094 0.000 2.892 130 R HA 0.763 5.103 4.340 0.000 0.000 0.265 130 R C -0.763 175.588 176.300 0.084 0.000 1.025 130 R CA -0.906 55.253 56.100 0.100 0.000 0.982 130 R CB 0.115 30.454 30.300 0.067 0.000 1.185 130 R HN 0.462 nan 8.270 nan 0.000 0.484 131 L N 0.387 121.665 121.223 0.091 0.000 2.483 131 L HA 0.337 4.677 4.340 0.000 0.000 0.277 131 L C -0.026 176.881 176.870 0.063 0.000 1.248 131 L CA 0.270 55.160 54.840 0.084 0.000 0.825 131 L CB 0.674 42.777 42.059 0.075 0.000 1.096 131 L HN 0.966 nan 8.230 nan 0.000 0.512 132 A N 1.144 124.008 122.820 0.073 0.000 2.893 132 A HA 0.335 4.655 4.320 0.000 0.000 0.333 132 A C 0.515 178.148 177.584 0.081 0.000 1.152 132 A CA -0.076 52.002 52.037 0.069 0.000 0.782 132 A CB 0.211 19.258 19.000 0.079 0.000 1.108 132 A HN 0.950 nan 8.150 nan 0.000 0.469 133 D N 0.869 121.303 120.400 0.057 0.000 7.104 133 D HA -0.374 4.266 4.640 0.000 0.000 0.271 133 D C 0.597 176.932 176.300 0.057 0.000 2.027 133 D CA 2.458 56.487 54.000 0.049 0.000 0.665 133 D CB -1.036 39.787 40.800 0.038 0.000 0.492 133 D HN 0.729 nan 8.370 nan 0.000 1.055 134 E N 0.552 120.807 120.200 0.091 0.000 2.563 134 E HA 0.244 4.594 4.350 0.000 0.000 0.260 134 E C 0.322 176.945 176.600 0.037 0.000 1.391 134 E CA 0.016 56.481 56.400 0.109 0.000 1.079 134 E CB 0.239 30.094 29.700 0.258 0.000 0.984 134 E HN 0.225 nan 8.360 nan 0.000 0.563 135 S N -0.243 115.422 115.700 -0.059 0.000 2.617 135 S HA 0.135 4.605 4.470 0.000 0.000 0.255 135 S C 0.743 175.121 174.600 -0.371 0.000 1.318 135 S CA -0.069 58.027 58.200 -0.172 0.000 0.978 135 S CB 0.397 63.496 63.200 -0.169 0.000 0.961 135 S HN 0.728 nan 8.310 nan 0.000 0.582 136 G N 2.003 110.653 108.800 -0.250 0.000 2.082 136 G HA2 -0.162 3.798 3.960 0.000 0.000 0.269 136 G HA3 -0.162 3.798 3.960 0.000 0.000 0.269 136 G C -0.320 174.432 174.900 -0.247 0.000 0.578 136 G CA 0.734 45.724 45.100 -0.183 0.000 1.011 136 G HN 0.612 nan 8.290 nan 0.000 0.395 137 H N -0.847 118.249 119.070 0.042 0.000 2.924 137 H HA 0.436 4.992 4.556 -0.000 0.000 0.333 137 H C -0.601 174.732 175.328 0.008 0.000 0.979 137 H CA -0.695 55.363 56.048 0.016 0.000 1.326 137 H CB 1.803 31.570 29.762 0.008 0.000 1.600 137 H HN 0.077 nan 8.280 nan 0.000 0.520 138 V N 3.294 123.263 119.914 0.091 0.000 2.628 138 V HA 0.340 4.460 4.120 0.000 0.000 0.306 138 V C 0.031 176.076 176.094 -0.082 0.000 1.045 138 V CA -0.887 61.404 62.300 -0.015 0.000 0.905 138 V CB 2.560 34.303 31.823 -0.134 0.000 0.997 138 V HN 0.468 nan 8.190 nan 0.000 0.436 139 V N 5.568 125.439 119.914 -0.073 0.000 2.293 139 V HA 0.404 4.524 4.120 0.000 0.000 0.275 139 V C -0.331 175.711 176.094 -0.086 0.000 1.021 139 V CA -0.396 61.859 62.300 -0.075 0.000 0.815 139 V CB 0.939 32.738 31.823 -0.041 0.000 1.025 139 V HN 0.555 nan 8.190 nan 0.000 0.448 140 L N 6.065 127.230 121.223 -0.097 0.000 2.334 140 L HA 0.639 4.979 4.340 0.000 0.000 0.277 140 L C 0.414 177.274 176.870 -0.017 0.000 1.075 140 L CA 0.275 55.115 54.840 0.001 0.000 0.804 140 L CB 1.122 43.248 42.059 0.112 0.000 1.174 140 L HN 0.558 nan 8.230 nan 0.000 0.438 141 R N 2.169 122.701 120.500 0.053 0.000 2.725 141 R HA 0.693 5.033 4.340 0.000 0.000 0.277 141 R C -1.523 174.851 176.300 0.124 0.000 0.987 141 R CA -0.766 55.270 56.100 -0.107 0.000 0.901 141 R CB 2.325 32.578 30.300 -0.078 0.000 1.207 141 R HN 0.744 nan 8.270 nan 0.000 0.463 142 W N 1.140 122.418 121.300 -0.037 0.000 2.803 142 W HA 0.654 5.314 4.660 0.000 0.000 0.424 142 W C -2.268 174.215 176.519 -0.060 0.000 1.092 142 W CA -0.987 56.322 57.345 -0.060 0.000 1.184 142 W CB 0.719 30.111 29.460 -0.114 0.000 1.470 142 W HN 0.312 nan 8.180 nan 0.000 0.598 143 L N 2.216 123.653 121.223 0.356 0.000 2.431 143 L HA 0.513 4.853 4.340 0.000 0.000 0.266 143 L C -2.166 174.840 176.870 0.225 0.000 0.978 143 L CA -2.269 52.699 54.840 0.213 0.000 0.822 143 L CB 2.372 44.501 42.059 0.117 0.000 1.310 143 L HN 0.112 nan 8.230 nan 0.000 0.409 144 P HA 0.115 nan 4.420 nan 0.000 0.269 144 P C -2.620 174.764 177.300 0.140 0.000 1.217 144 P CA -1.088 62.156 63.100 0.241 0.000 0.783 144 P CB -0.437 31.450 31.700 0.312 0.000 0.898 145 P HA 0.028 nan 4.420 nan 0.000 0.264 145 P C -2.005 175.338 177.300 0.071 0.000 1.179 145 P CA -0.304 62.842 63.100 0.077 0.000 0.763 145 P CB -1.034 30.711 31.700 0.076 0.000 0.806 146 P HA -0.000 nan 4.420 nan 0.000 0.271 146 P C -0.464 176.862 177.300 0.043 0.000 1.218 146 P CA 0.144 63.273 63.100 0.048 0.000 0.780 146 P CB 0.429 32.153 31.700 0.040 0.000 0.901 147 E N -0.624 119.601 120.200 0.040 0.000 2.369 147 E HA -0.137 4.213 4.350 0.000 0.000 0.165 147 E C -0.713 175.907 176.600 0.034 0.000 1.622 147 E CA 0.745 57.166 56.400 0.035 0.000 0.660 147 E CB -1.723 27.996 29.700 0.032 0.000 1.085 147 E HN 0.493 nan 8.360 nan 0.000 0.346 148 T N 1.646 116.222 114.554 0.035 0.000 2.952 148 T HA 0.464 4.814 4.350 0.000 0.000 0.305 148 T C -2.268 172.442 174.700 0.017 0.000 1.064 148 T CA -1.123 60.992 62.100 0.024 0.000 1.008 148 T CB 2.131 71.021 68.868 0.036 0.000 1.078 148 T HN 0.078 nan 8.240 nan 0.000 0.459 149 P HA 0.413 nan 4.420 nan 0.000 0.286 149 P C -0.338 176.944 177.300 -0.029 0.000 1.261 149 P CA -0.643 62.452 63.100 -0.008 0.000 0.821 149 P CB 0.561 32.252 31.700 -0.014 0.000 1.013 150 M N 0.372 119.993 119.600 0.036 0.000 2.399 150 M HA -0.150 4.330 4.480 0.000 0.000 0.191 150 M C 0.995 177.353 176.300 0.097 0.000 0.732 150 M CA 0.565 55.930 55.300 0.109 0.000 0.512 150 M CB -3.171 29.483 32.600 0.091 0.000 1.191 150 M HN 0.469 nan 8.290 nan 0.000 0.894 151 T N 0.009 114.609 114.554 0.077 0.000 2.597 151 T HA -0.229 4.121 4.350 0.000 0.000 0.267 151 T C 1.751 176.469 174.700 0.030 0.000 1.053 151 T CA 2.693 64.834 62.100 0.069 0.000 1.165 151 T CB -0.185 68.734 68.868 0.085 0.000 0.863 151 T HN 0.819 nan 8.240 nan 0.000 0.427 152 S N 1.542 117.252 115.700 0.016 0.000 2.421 152 S HA -0.301 4.169 4.470 0.000 0.000 0.239 152 S C 1.545 176.018 174.600 -0.211 0.000 1.054 152 S CA 1.579 59.720 58.200 -0.098 0.000 1.035 152 S CB -0.940 62.183 63.200 -0.129 0.000 0.840 152 S HN 0.685 nan 8.310 nan 0.000 0.475 153 H N 0.444 119.505 119.070 -0.014 0.000 2.526 153 H HA 0.420 4.976 4.556 0.000 0.000 0.274 153 H C 0.084 175.350 175.328 -0.103 0.000 0.999 153 H CA 0.015 56.059 56.048 -0.006 0.000 1.157 153 H CB 0.014 29.840 29.762 0.106 0.000 1.407 153 H HN 0.460 nan 8.280 nan 0.000 0.568 154 I N 2.849 123.364 120.570 -0.092 0.000 2.336 154 I HA 0.184 4.354 4.170 0.000 0.000 0.292 154 I C 0.461 176.327 176.117 -0.419 0.000 0.991 154 I CA -0.636 60.539 61.300 -0.210 0.000 1.227 154 I CB 1.186 39.092 38.000 -0.156 0.000 1.366 154 I HN 0.066 nan 8.210 nan 0.000 0.466 155 R N 5.380 125.689 120.500 -0.318 0.000 2.514 155 R HA 0.579 4.919 4.340 0.000 0.000 0.301 155 R C -1.596 174.650 176.300 -0.090 0.000 0.962 155 R CA -0.627 55.314 56.100 -0.265 0.000 0.882 155 R CB 1.142 31.395 30.300 -0.078 0.000 1.143 155 R HN 0.310 nan 8.270 nan 0.000 0.452 156 Y N 0.623 121.081 120.300 0.262 0.000 2.496 156 Y HA 0.453 5.003 4.550 -0.000 0.000 0.325 156 Y C -0.008 176.018 175.900 0.210 0.000 1.271 156 Y CA -1.287 56.961 58.100 0.246 0.000 1.368 156 Y CB 1.173 39.735 38.460 0.171 0.000 1.415 156 Y HN 0.725 nan 8.280 nan 0.000 0.527 157 E N 0.495 120.786 120.200 0.150 0.000 2.404 157 E HA 0.462 4.812 4.350 0.000 0.000 0.298 157 E C -2.170 174.396 176.600 -0.057 0.000 0.908 157 E CA -0.265 56.113 56.400 -0.037 0.000 0.808 157 E CB 1.257 30.753 29.700 -0.340 0.000 1.380 157 E HN 0.433 nan 8.360 nan 0.000 0.392 158 V N 2.955 122.882 119.914 0.022 0.000 2.785 158 V HA 0.325 4.445 4.120 0.000 0.000 0.300 158 V C 0.028 176.168 176.094 0.076 0.000 1.062 158 V CA -0.210 62.118 62.300 0.047 0.000 1.029 158 V CB 1.571 33.405 31.823 0.018 0.000 1.024 158 V HN 0.687 nan 8.190 nan 0.000 0.477 159 D N 2.068 122.471 120.400 0.004 0.000 2.646 159 D HA 0.606 5.246 4.640 0.000 0.000 0.245 159 D C -1.258 174.980 176.300 -0.102 0.000 1.099 159 D CA -0.205 53.709 54.000 -0.144 0.000 0.849 159 D CB 2.168 42.642 40.800 -0.545 0.000 1.448 159 D HN 0.241 nan 8.370 nan 0.000 0.489 160 V N 2.405 122.261 119.914 -0.096 0.000 2.709 160 V HA 0.730 4.850 4.120 0.000 0.000 0.308 160 V C -0.366 175.629 176.094 -0.164 0.000 1.062 160 V CA -0.713 61.532 62.300 -0.092 0.000 0.901 160 V CB 1.715 33.480 31.823 -0.098 0.000 1.003 160 V HN 0.748 nan 8.190 nan 0.000 0.425 161 S N 2.419 118.027 115.700 -0.153 0.000 2.564 161 S HA 0.774 5.244 4.470 0.000 0.000 0.274 161 S C -0.040 174.648 174.600 0.147 0.000 1.124 161 S CA -0.100 58.068 58.200 -0.052 0.000 0.869 161 S CB 2.150 65.288 63.200 -0.103 0.000 1.105 161 S HN 1.323 nan 8.310 nan 0.000 0.472 162 A N 1.321 124.257 122.820 0.194 0.000 2.579 162 A HA 0.693 5.013 4.320 0.000 0.000 0.273 162 A C 1.301 178.898 177.584 0.023 0.000 1.363 162 A CA 0.072 52.220 52.037 0.185 0.000 0.953 162 A CB -1.537 17.547 19.000 0.140 0.000 1.034 162 A HN 2.417 nan 8.150 nan 0.000 0.536 163 G N -0.579 108.217 108.800 -0.005 0.000 2.856 163 G HA2 -0.250 3.710 3.960 0.000 0.000 0.674 163 G HA3 -0.250 3.710 3.960 0.000 0.000 0.674 163 G C 0.159 175.033 174.900 -0.043 0.000 1.519 163 G CA -0.077 44.993 45.100 -0.049 0.000 0.940 163 G HN 0.524 nan 8.290 nan 0.000 0.564 164 Q N 0.201 119.970 119.800 -0.052 0.000 2.576 164 Q HA 0.122 4.462 4.340 0.000 0.000 0.219 164 Q C 2.038 178.017 176.000 -0.036 0.000 0.976 164 Q CA 0.674 56.450 55.803 -0.044 0.000 0.977 164 Q CB -0.165 28.546 28.738 -0.045 0.000 0.988 164 Q HN 0.909 nan 8.270 nan 0.000 0.555 165 G N -0.267 108.512 108.800 -0.036 0.000 3.383 165 G HA2 0.329 4.289 3.960 0.000 0.000 0.251 165 G HA3 0.329 4.289 3.960 0.000 0.000 0.251 165 G C 0.500 175.384 174.900 -0.026 0.000 1.203 165 G CA 0.409 45.488 45.100 -0.034 0.000 0.852 165 G HN 0.274 nan 8.290 nan 0.000 0.531 166 A N -1.127 121.681 122.820 -0.019 0.000 2.360 166 A HA 0.485 4.805 4.320 0.000 0.000 0.220 166 A C 1.049 178.629 177.584 -0.007 0.000 2.743 166 A CA 0.549 52.580 52.037 -0.010 0.000 1.679 166 A CB -0.813 18.185 19.000 -0.004 0.000 0.422 166 A HN 1.763 nan 8.150 nan 0.000 0.653 167 G N 1.373 110.165 108.800 -0.014 0.000 2.352 167 G HA2 0.078 4.038 3.960 0.000 0.000 0.283 167 G HA3 0.078 4.038 3.960 0.000 0.000 0.283 167 G C 0.184 175.078 174.900 -0.011 0.000 0.946 167 G CA 0.954 46.045 45.100 -0.015 0.000 1.317 167 G HN 2.081 nan 8.290 nan 0.000 0.478 168 S N -0.976 114.716 115.700 -0.014 0.000 2.549 168 S HA 0.916 5.386 4.470 0.000 0.000 0.297 168 S C 0.193 174.772 174.600 -0.034 0.000 1.115 168 S CA -0.075 58.122 58.200 -0.005 0.000 1.059 168 S CB 3.248 66.465 63.200 0.029 0.000 1.046 168 S HN 1.944 nan 8.310 nan 0.000 0.506 169 V N -1.390 118.503 119.914 -0.035 0.000 3.187 169 V HA 0.800 4.920 4.120 0.000 0.000 0.303 169 V C -1.412 174.649 176.094 -0.056 0.000 1.529 169 V CA -0.944 61.317 62.300 -0.064 0.000 1.042 169 V CB 1.105 32.894 31.823 -0.057 0.000 1.089 169 V HN 1.235 nan 8.190 nan 0.000 0.471 170 Q N 0.469 120.232 119.800 -0.062 0.000 3.349 170 Q HA 0.276 4.616 4.340 0.000 0.000 0.159 170 Q C -2.177 173.799 176.000 -0.040 0.000 0.979 170 Q CA -0.604 55.172 55.803 -0.045 0.000 1.248 170 Q CB 1.165 29.867 28.738 -0.059 0.000 1.740 170 Q HN 0.915 nan 8.270 nan 0.000 0.602 171 R N 1.538 122.032 120.500 -0.010 0.000 2.670 171 R HA 0.761 5.101 4.340 0.000 0.000 0.289 171 R C -0.747 175.570 176.300 0.028 0.000 0.965 171 R CA -0.571 55.537 56.100 0.013 0.000 0.899 171 R CB 2.152 32.467 30.300 0.027 0.000 1.173 171 R HN 0.492 nan 8.270 nan 0.000 0.456 172 V N -1.156 118.783 119.914 0.042 0.000 2.711 172 V HA 0.511 4.631 4.120 0.000 0.000 0.304 172 V C -0.272 175.875 176.094 0.088 0.000 1.097 172 V CA -1.096 61.240 62.300 0.060 0.000 0.906 172 V CB 2.168 34.023 31.823 0.053 0.000 1.015 172 V HN 0.645 nan 8.190 nan 0.000 0.427 173 E N 4.057 124.321 120.200 0.107 0.000 2.318 173 E HA 0.629 4.979 4.350 0.000 0.000 0.265 173 E C -0.647 176.050 176.600 0.161 0.000 1.069 173 E CA -0.680 55.810 56.400 0.150 0.000 0.893 173 E CB 1.422 31.220 29.700 0.163 0.000 1.076 173 E HN 0.648 nan 8.360 nan 0.000 0.414 174 I N 1.224 121.917 120.570 0.205 0.000 3.023 174 I HA 0.300 4.470 4.170 0.000 0.000 0.312 174 I C 0.211 176.407 176.117 0.131 0.000 1.056 174 I CA -0.847 60.578 61.300 0.207 0.000 1.033 174 I CB 0.632 38.855 38.000 0.371 0.000 1.233 174 I HN 0.435 nan 8.210 nan 0.000 0.462 175 L N 1.098 122.377 121.223 0.093 0.000 2.472 175 L HA 0.206 4.546 4.340 0.000 0.000 0.260 175 L C 0.753 177.618 176.870 -0.007 0.000 1.209 175 L CA -0.453 54.408 54.840 0.035 0.000 0.817 175 L CB 0.071 42.141 42.059 0.019 0.000 1.106 175 L HN 0.494 nan 8.230 nan 0.000 0.479 176 E N 0.431 120.603 120.200 -0.047 0.000 2.398 176 E HA 0.121 4.471 4.350 0.000 0.000 0.263 176 E C 0.965 177.494 176.600 -0.118 0.000 1.046 176 E CA 0.706 57.040 56.400 -0.111 0.000 0.908 176 E CB 0.446 30.083 29.700 -0.105 0.000 0.963 176 E HN 0.817 nan 8.360 nan 0.000 0.431 177 G N 2.753 111.445 108.800 -0.180 0.000 2.228 177 G HA2 -0.332 3.628 3.960 0.000 0.000 0.270 177 G HA3 -0.332 3.628 3.960 0.000 0.000 0.270 177 G C 0.249 175.154 174.900 0.008 0.000 0.976 177 G CA 0.101 45.144 45.100 -0.096 0.000 0.636 177 G HN 0.375 nan 8.290 nan 0.000 0.542 178 R N 1.337 121.855 120.500 0.029 0.000 2.291 178 R HA 0.304 4.644 4.340 0.000 0.000 0.333 178 R C 1.592 178.039 176.300 0.246 0.000 1.082 178 R CA 0.733 56.887 56.100 0.090 0.000 0.948 178 R CB 0.264 30.606 30.300 0.069 0.000 1.009 178 R HN 0.508 nan 8.270 nan 0.000 0.460 179 T N -1.191 113.355 114.554 -0.012 0.000 3.252 179 T HA 0.048 4.398 4.350 0.000 0.000 0.250 179 T C 0.492 174.166 174.700 -1.710 0.000 1.123 179 T CA -0.043 61.696 62.100 -0.602 0.000 1.006 179 T CB 0.131 68.752 68.868 -0.412 0.000 0.992 179 T HN 0.587 nan 8.240 nan 0.000 0.547 180 E N -0.442 119.145 120.200 -1.023 0.000 2.356 180 E HA 0.523 4.873 4.350 0.000 0.000 0.275 180 E C -1.795 174.566 176.600 -0.398 0.000 0.904 180 E CA -1.198 54.676 56.400 -0.876 0.000 0.757 180 E CB 2.188 31.614 29.700 -0.457 0.000 1.232 180 E HN 0.255 nan 8.360 nan 0.000 0.442 181 C N 3.515 122.695 119.300 -0.201 0.000 2.686 181 C HA 0.668 5.128 4.460 0.000 0.000 0.318 181 C C -1.336 173.634 174.990 -0.033 0.000 1.160 181 C CA -0.321 58.704 59.018 0.012 0.000 1.396 181 C CB 0.800 28.674 27.740 0.223 0.000 1.924 181 C HN 0.530 nan 8.230 nan 0.000 0.471 182 V N 7.386 127.276 119.914 -0.040 0.000 2.275 182 V HA 0.328 4.448 4.120 0.000 0.000 0.272 182 V C 0.476 176.549 176.094 -0.036 0.000 1.028 182 V CA -0.237 62.028 62.300 -0.059 0.000 0.810 182 V CB 0.484 32.261 31.823 -0.078 0.000 1.043 182 V HN 0.895 nan 8.190 nan 0.000 0.453 183 L N 2.609 123.799 121.223 -0.054 0.000 2.435 183 L HA 0.363 4.703 4.340 0.000 0.000 0.258 183 L C 0.743 177.661 176.870 0.080 0.000 1.257 183 L CA 0.847 55.671 54.840 -0.028 0.000 0.823 183 L CB 0.715 42.704 42.059 -0.117 0.000 1.111 183 L HN 0.736 nan 8.230 nan 0.000 0.543 184 S N -0.147 115.608 115.700 0.092 0.000 2.552 184 S HA 0.308 4.778 4.470 0.000 0.000 0.272 184 S C -0.985 173.658 174.600 0.072 0.000 1.150 184 S CA -0.733 57.570 58.200 0.172 0.000 0.849 184 S CB 0.903 64.234 63.200 0.217 0.000 1.113 184 S HN 0.715 nan 8.310 nan 0.000 0.458 185 N N 1.262 119.978 118.700 0.028 0.000 2.771 185 N HA -0.121 4.619 4.740 0.000 0.000 0.249 185 N C -1.220 174.327 175.510 0.061 0.000 1.069 185 N CA 0.750 53.813 53.050 0.021 0.000 0.688 185 N CB -1.314 37.191 38.487 0.030 0.000 0.928 185 N HN 0.608 nan 8.380 nan 0.000 0.551 186 L N 0.690 121.973 121.223 0.099 0.000 2.296 186 L HA 0.373 4.713 4.340 0.000 0.000 0.286 186 L C 1.270 178.265 176.870 0.209 0.000 1.023 186 L CA -0.771 54.222 54.840 0.254 0.000 0.812 186 L CB 1.692 44.000 42.059 0.416 0.000 1.223 186 L HN 0.127 nan 8.230 nan 0.000 0.421 187 R N 2.061 122.689 120.500 0.213 0.000 2.583 187 R HA 0.104 4.444 4.340 0.000 0.000 0.274 187 R C 0.371 176.669 176.300 -0.004 0.000 0.998 187 R CA 0.171 56.312 56.100 0.069 0.000 1.081 187 R CB 0.560 30.884 30.300 0.040 0.000 0.940 187 R HN 0.791 nan 8.270 nan 0.000 0.413 188 G N 3.219 112.009 108.800 -0.016 0.000 2.594 188 G HA2 0.090 4.050 3.960 0.000 0.000 0.243 188 G HA3 0.090 4.050 3.960 0.000 0.000 0.243 188 G C -0.763 174.091 174.900 -0.075 0.000 1.229 188 G CA -0.090 44.989 45.100 -0.035 0.000 0.843 188 G HN 1.004 nan 8.290 nan 0.000 0.578 189 R N -0.758 119.694 120.500 -0.079 0.000 2.557 189 R HA -0.145 4.195 4.340 0.000 0.000 0.289 189 R C -1.240 174.964 176.300 -0.160 0.000 1.001 189 R CA 1.105 57.145 56.100 -0.099 0.000 0.869 189 R CB -2.613 27.646 30.300 -0.068 0.000 2.320 189 R HN 0.521 nan 8.270 nan 0.000 0.517 190 T N 2.571 116.980 114.554 -0.242 0.000 2.977 190 T HA 0.247 4.597 4.350 0.000 0.000 0.345 190 T C -1.070 173.386 174.700 -0.407 0.000 1.562 190 T CA -0.976 60.912 62.100 -0.353 0.000 1.090 190 T CB 1.534 70.081 68.868 -0.535 0.000 1.383 190 T HN 0.548 nan 8.240 nan 0.000 0.484 191 R N 2.259 122.575 120.500 -0.306 0.000 2.235 191 R HA 0.442 4.782 4.340 0.000 0.000 0.338 191 R C -0.904 175.263 176.300 -0.221 0.000 1.087 191 R CA -0.309 55.655 56.100 -0.226 0.000 0.948 191 R CB 0.097 30.311 30.300 -0.143 0.000 1.099 191 R HN 0.497 nan 8.270 nan 0.000 0.483 192 Y N 1.000 121.170 120.300 -0.216 0.000 2.436 192 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 192 Y C 0.500 176.072 175.900 -0.546 0.000 1.318 192 Y CA -0.688 57.201 58.100 -0.352 0.000 1.493 192 Y CB 1.676 39.903 38.460 -0.389 0.000 1.547 192 Y HN 0.391 nan 8.280 nan 0.000 0.549 193 T N 1.878 116.136 114.554 -0.494 0.000 3.578 193 T HA 0.344 4.694 4.350 0.000 0.000 0.329 193 T C -1.576 172.829 174.700 -0.491 0.000 0.913 193 T CA -0.660 61.132 62.100 -0.513 0.000 1.029 193 T CB -0.283 68.427 68.868 -0.264 0.000 1.045 193 T HN 0.109 nan 8.240 nan 0.000 0.460 194 F N 2.137 122.055 119.950 -0.054 0.000 2.410 194 F HA 0.792 5.319 4.527 0.000 0.000 0.349 194 F C 0.681 176.418 175.800 -0.104 0.000 1.117 194 F CA -1.173 56.778 58.000 -0.082 0.000 1.104 194 F CB 0.841 39.831 39.000 -0.017 0.000 1.122 194 F HN 0.688 nan 8.300 nan 0.000 0.483 195 A N 2.628 125.450 122.820 0.003 0.000 2.384 195 A HA 0.950 5.270 4.320 0.000 0.000 0.312 195 A C -1.196 176.451 177.584 0.106 0.000 1.113 195 A CA -0.756 51.259 52.037 -0.038 0.000 0.779 195 A CB 1.595 20.360 19.000 -0.392 0.000 1.307 195 A HN 0.544 nan 8.150 nan 0.000 0.436 196 V N 0.617 120.643 119.914 0.187 0.000 3.007 196 V HA 0.650 4.770 4.120 0.000 0.000 0.311 196 V C -0.173 175.843 176.094 -0.130 0.000 1.120 196 V CA -0.693 61.552 62.300 -0.092 0.000 0.980 196 V CB 2.173 33.575 31.823 -0.702 0.000 1.033 196 V HN 0.999 nan 8.190 nan 0.000 0.429 197 R N 0.737 120.992 120.500 -0.408 0.000 2.854 197 R HA 0.896 5.236 4.340 0.000 0.000 0.271 197 R C -0.903 175.402 176.300 0.008 0.000 0.994 197 R CA -0.478 55.298 56.100 -0.540 0.000 0.945 197 R CB 2.314 31.863 30.300 -1.251 0.000 1.194 197 R HN 0.916 nan 8.270 nan 0.000 0.476 198 A N 1.469 124.445 122.820 0.260 0.000 2.384 198 A HA 0.861 5.181 4.320 0.000 0.000 0.312 198 A C -0.997 176.814 177.584 0.377 0.000 1.113 198 A CA -0.582 51.728 52.037 0.455 0.000 0.779 198 A CB 1.810 20.968 19.000 0.263 0.000 1.307 198 A HN 0.730 nan 8.150 nan 0.000 0.436 199 R N 0.559 121.101 120.500 0.069 0.000 2.765 199 R HA 0.399 4.739 4.340 0.000 0.000 0.277 199 R C -1.747 174.402 176.300 -0.250 0.000 1.028 199 R CA -0.778 55.130 56.100 -0.320 0.000 0.860 199 R CB 1.017 30.664 30.300 -1.089 0.000 1.270 199 R HN 0.672 nan 8.270 nan 0.000 0.484 200 M N 2.139 121.578 119.600 -0.268 0.000 2.233 200 M HA 0.406 4.886 4.480 0.000 0.000 0.355 200 M C 0.168 176.398 176.300 -0.118 0.000 1.191 200 M CA -0.456 54.728 55.300 -0.193 0.000 1.101 200 M CB 1.111 33.573 32.600 -0.229 0.000 1.592 200 M HN 0.738 nan 8.290 nan 0.000 0.461 201 A N 3.274 126.091 122.820 -0.006 0.000 2.366 201 A HA 0.416 4.736 4.320 0.000 0.000 0.249 201 A C 0.100 177.735 177.584 0.085 0.000 1.084 201 A CA -0.303 51.748 52.037 0.025 0.000 0.794 201 A CB 0.213 19.252 19.000 0.065 0.000 1.034 201 A HN 0.756 nan 8.150 nan 0.000 0.491 202 E N 0.592 120.805 120.200 0.022 0.000 2.254 202 E HA 0.476 4.826 4.350 0.000 0.000 0.261 202 E C -1.998 174.621 176.600 0.032 0.000 1.051 202 E CA -1.435 54.972 56.400 0.011 0.000 0.902 202 E CB 0.086 29.767 29.700 -0.031 0.000 1.168 202 E HN 0.401 nan 8.360 nan 0.000 0.423 203 P HA 0.186 nan 4.420 nan 0.000 0.267 203 P C -0.003 177.258 177.300 -0.065 0.000 1.289 203 P CA 0.143 63.222 63.100 -0.034 0.000 0.866 203 P CB 0.584 32.259 31.700 -0.041 0.000 1.309 204 S N -1.203 114.449 115.700 -0.080 0.000 2.527 204 S HA 0.196 4.666 4.470 0.000 0.000 0.222 204 S C 0.317 174.603 174.600 -0.524 0.000 0.985 204 S CA 0.545 58.602 58.200 -0.238 0.000 0.921 204 S CB -0.352 62.639 63.200 -0.348 0.000 0.772 204 S HN 0.040 nan 8.310 nan 0.000 0.529 205 F N -0.367 119.551 119.950 -0.052 0.000 3.168 205 F HA 0.717 5.244 4.527 -0.000 0.000 0.330 205 F C 0.464 176.172 175.800 -0.154 0.000 1.220 205 F CA -0.408 57.511 58.000 -0.134 0.000 0.960 205 F CB 0.728 39.649 39.000 -0.133 0.000 1.501 205 F HN 0.075 nan 8.300 nan 0.000 0.521 206 G N -0.717 108.128 108.800 0.074 0.000 2.317 206 G HA2 0.534 4.494 3.960 0.000 0.000 0.445 206 G HA3 0.534 4.494 3.960 0.000 0.000 0.445 206 G C -0.750 173.993 174.900 -0.262 0.000 1.486 206 G CA 0.107 45.127 45.100 -0.132 0.000 0.991 206 G HN 1.522 nan 8.290 nan 0.000 0.660 207 G N -0.999 107.539 108.800 -0.437 0.000 2.680 207 G HA2 0.628 4.588 3.960 0.000 0.000 0.092 207 G HA3 0.628 4.588 3.960 0.000 0.000 0.092 207 G C -1.185 173.111 174.900 -1.007 0.000 1.097 207 G CA 0.255 44.879 45.100 -0.794 0.000 1.368 207 G HN 1.209 nan 8.290 nan 0.000 0.619 208 F N -0.426 119.437 119.950 -0.144 0.000 2.593 208 F HA 0.652 5.179 4.527 0.000 0.000 0.320 208 F C -0.523 175.189 175.800 -0.145 0.000 1.060 208 F CA -0.990 56.933 58.000 -0.128 0.000 0.940 208 F CB 1.484 40.449 39.000 -0.059 0.000 1.268 208 F HN 0.379 nan 8.300 nan 0.000 0.475 209 W N 1.989 123.337 121.300 0.079 0.000 2.303 209 W HA 0.356 5.016 4.660 -0.000 0.000 0.318 209 W C 0.915 177.358 176.519 -0.128 0.000 1.362 209 W CA -0.136 57.167 57.345 -0.069 0.000 1.234 209 W CB 1.083 30.470 29.460 -0.122 0.000 1.248 209 W HN 0.551 nan 8.180 nan 0.000 0.546 210 S N 2.733 118.603 115.700 0.285 0.000 2.596 210 S HA -0.011 4.459 4.470 0.000 0.000 0.260 210 S C 0.030 174.534 174.600 -0.160 0.000 1.336 210 S CA -0.501 57.723 58.200 0.041 0.000 0.993 210 S CB 1.013 64.240 63.200 0.045 0.000 0.923 210 S HN 0.466 nan 8.310 nan 0.000 0.567 211 E N 1.242 121.356 120.200 -0.144 0.000 2.354 211 E HA 0.216 4.566 4.350 0.000 0.000 0.269 211 E C -1.005 175.486 176.600 -0.182 0.000 1.036 211 E CA -0.346 55.955 56.400 -0.166 0.000 0.876 211 E CB 0.211 29.876 29.700 -0.057 0.000 1.009 211 E HN 0.599 nan 8.360 nan 0.000 0.416 212 W N 3.302 124.558 121.300 -0.073 0.000 2.274 212 W HA 0.032 4.692 4.660 -0.000 0.000 0.345 212 W C 0.933 177.395 176.519 -0.095 0.000 1.265 212 W CA -0.080 57.201 57.345 -0.107 0.000 1.293 212 W CB 0.344 29.738 29.460 -0.109 0.000 1.175 212 W HN 0.552 nan 8.180 nan 0.000 0.577 213 S N 1.605 117.410 115.700 0.175 0.000 2.645 213 S HA 0.210 4.680 4.470 0.000 0.000 0.266 213 S C 0.037 174.676 174.600 0.065 0.000 1.258 213 S CA -1.045 57.191 58.200 0.060 0.000 0.990 213 S CB 0.882 64.070 63.200 -0.020 0.000 0.967 213 S HN 0.451 nan 8.310 nan 0.000 0.556 214 E N 2.953 123.173 120.200 0.034 0.000 2.585 214 E HA 0.104 4.454 4.350 0.000 0.000 0.252 214 E C -1.779 174.830 176.600 0.015 0.000 0.981 214 E CA -0.879 55.534 56.400 0.021 0.000 0.943 214 E CB -0.051 29.660 29.700 0.019 0.000 0.923 214 E HN 0.513 nan 8.360 nan 0.000 0.486 215 P HA 0.072 nan 4.420 nan 0.000 0.272 215 P C -0.500 176.792 177.300 -0.014 0.000 1.230 215 P CA -0.250 62.831 63.100 -0.033 0.000 0.788 215 P CB 1.046 32.694 31.700 -0.087 0.000 0.949 216 V N 1.131 121.041 119.914 -0.007 0.000 2.524 216 V HA 0.304 4.424 4.120 0.000 0.000 0.297 216 V C -0.296 175.749 176.094 -0.082 0.000 1.035 216 V CA -0.268 62.042 62.300 0.018 0.000 0.867 216 V CB 1.732 33.628 31.823 0.121 0.000 1.004 216 V HN 0.629 nan 8.190 nan 0.000 0.426 217 S N 5.614 121.248 115.700 -0.111 0.000 2.713 217 S HA 0.946 5.416 4.470 0.000 0.000 0.283 217 S C -0.845 173.683 174.600 -0.120 0.000 1.161 217 S CA -0.449 57.628 58.200 -0.204 0.000 0.999 217 S CB 1.581 64.692 63.200 -0.148 0.000 1.039 217 S HN 0.875 nan 8.310 nan 0.000 0.548 218 L N 1.484 122.623 121.223 -0.140 0.000 2.724 218 L HA 0.512 4.852 4.340 0.000 0.000 0.258 218 L C -2.444 174.406 176.870 -0.032 0.000 0.967 218 L CA -0.646 54.188 54.840 -0.009 0.000 0.891 218 L CB 1.484 43.639 42.059 0.160 0.000 1.456 218 L HN 0.485 nan 8.230 nan 0.000 0.416 219 L N 0.799 122.009 121.223 -0.022 0.000 2.333 219 L HA 0.838 5.178 4.340 0.000 0.000 0.280 219 L C 0.410 177.261 176.870 -0.033 0.000 1.004 219 L CA -0.669 54.128 54.840 -0.071 0.000 0.820 219 L CB 0.834 42.847 42.059 -0.076 0.000 1.247 219 L HN 0.691 nan 8.230 nan 0.000 0.416 220 T N 1.025 115.537 114.554 -0.070 0.000 2.930 220 T HA 0.505 4.855 4.350 0.000 0.000 0.306 220 T C -2.112 172.570 174.700 -0.030 0.000 1.045 220 T CA -0.838 61.248 62.100 -0.023 0.000 1.134 220 T CB 0.899 69.741 68.868 -0.043 0.000 0.961 220 T HN 0.533 nan 8.240 nan 0.000 0.545 221 P HA 0.258 nan 4.420 nan 0.000 0.338 221 P C -0.018 177.271 177.300 -0.019 0.000 1.428 221 P CA -0.561 62.533 63.100 -0.011 0.000 0.867 221 P CB 0.357 32.057 31.700 0.001 0.000 2.125 222 S N -1.140 114.551 115.700 -0.014 0.000 2.062 222 S HA 0.324 4.794 4.470 0.000 0.000 0.163 222 S C -0.523 174.069 174.600 -0.012 0.000 1.612 222 S CA -0.227 57.963 58.200 -0.017 0.000 1.251 222 S CB -1.075 62.115 63.200 -0.017 0.000 1.174 222 S HN 0.408 nan 8.310 nan 0.000 0.428 223 D N 2.461 122.854 120.400 -0.012 0.000 2.508 223 D HA 0.503 5.143 4.640 0.000 0.000 0.224 223 D C 0.046 176.337 176.300 -0.016 0.000 1.171 223 D CA -0.079 53.912 54.000 -0.014 0.000 1.006 223 D CB -0.345 40.443 40.800 -0.019 0.000 1.073 223 D HN 0.380 nan 8.370 nan 0.000 0.513 224 L N -2.585 118.630 121.223 -0.013 0.000 2.441 224 L HA 0.741 5.081 4.340 0.000 0.000 0.240 224 L C -0.482 176.383 176.870 -0.009 0.000 1.145 224 L CA -1.137 53.696 54.840 -0.012 0.000 1.025 224 L CB 0.531 42.583 42.059 -0.012 0.000 1.585 224 L HN 0.037 nan 8.230 nan 0.000 0.410 225 D N 0.000 120.395 120.400 -0.008 0.000 6.856 225 D HA 0.000 4.640 4.640 0.000 0.000 0.175 225 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 225 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 225 D HN 0.000 nan 8.370 nan 0.000 0.683