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 1lyc_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TVEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSSSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIAAASGPLP ALAPAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.622 174.600 0.037 0.000 1.055 8 S CA 0.000 58.223 58.200 0.038 0.000 1.107 8 S CB 0.000 63.220 63.200 0.033 0.000 0.593 9 V N 2.366 122.307 119.914 0.046 0.000 2.932 9 V HA 0.832 4.964 4.120 0.021 0.000 0.307 9 V C -1.108 175.006 176.094 0.033 0.000 1.147 9 V CA -0.077 62.246 62.300 0.040 0.000 0.951 9 V CB 2.148 34.001 31.823 0.049 0.000 1.031 9 V HN 0.979 nan 8.190 nan 0.000 0.426 10 T N 5.885 120.445 114.554 0.011 0.000 2.758 10 T HA 0.443 4.806 4.350 0.021 0.000 0.285 10 T C -0.018 174.667 174.700 -0.025 0.000 0.981 10 T CA -0.168 61.922 62.100 -0.017 0.000 0.965 10 T CB 0.539 69.393 68.868 -0.023 0.000 0.927 10 T HN 0.965 nan 8.240 nan 0.000 0.448 11 c N 4.914 123.481 118.600 -0.055 0.000 2.639 11 c HA 0.186 4.768 4.570 0.021 0.000 0.360 11 c C -0.416 173.640 174.090 -0.057 0.000 1.351 11 c CA -1.242 55.059 56.329 -0.047 0.000 2.408 11 c CB 0.093 42.557 42.510 -0.076 0.000 2.517 11 c HN 0.681 nan 8.230 nan 0.000 0.696 12 P HA -0.023 nan 4.420 nan 0.000 0.219 12 P C 1.309 178.583 177.300 -0.044 0.000 1.146 12 P CA 1.563 64.645 63.100 -0.029 0.000 0.808 12 P CB -0.014 31.677 31.700 -0.015 0.000 0.779 13 G N -2.032 106.727 108.800 -0.069 0.000 2.920 13 G HA2 0.249 4.222 3.960 0.021 0.000 0.208 13 G HA3 0.249 4.222 3.960 0.021 0.000 0.208 13 G C 1.173 176.005 174.900 -0.113 0.000 1.159 13 G CA 0.513 45.564 45.100 -0.082 0.000 0.784 13 G HN 0.395 nan 8.290 nan 0.000 0.535 14 G N -0.954 107.772 108.800 -0.123 0.000 2.234 14 G HA2 -0.255 3.717 3.960 0.021 0.000 0.235 14 G HA3 -0.255 3.717 3.960 0.021 0.000 0.235 14 G C 0.368 175.166 174.900 -0.169 0.000 0.997 14 G CA 0.099 45.130 45.100 -0.114 0.000 0.623 14 G HN 0.546 nan 8.290 nan 0.000 0.514 15 Q N 1.519 121.128 119.800 -0.319 0.000 2.330 15 Q HA 0.557 4.909 4.340 0.021 0.000 0.279 15 Q C 0.407 176.254 176.000 -0.255 0.000 1.024 15 Q CA 0.655 56.178 55.803 -0.468 0.000 0.900 15 Q CB 0.932 28.858 28.738 -1.354 0.000 1.221 15 Q HN 0.356 nan 8.270 nan 0.000 0.396 16 S N 1.133 116.767 115.700 -0.111 0.000 2.541 16 S HA 0.689 5.172 4.470 0.021 0.000 0.283 16 S C -0.153 174.511 174.600 0.107 0.000 1.196 16 S CA -0.667 57.534 58.200 0.001 0.000 1.062 16 S CB 1.541 64.752 63.200 0.019 0.000 1.009 16 S HN 0.627 nan 8.310 nan 0.000 0.502 17 T N -0.213 114.424 114.554 0.138 0.000 2.792 17 T HA 0.356 4.718 4.350 0.021 0.000 0.303 17 T C 0.692 175.474 174.700 0.137 0.000 1.310 17 T CA -0.258 61.968 62.100 0.210 0.000 1.007 17 T CB 0.865 69.952 68.868 0.364 0.000 1.335 17 T HN 0.486 nan 8.240 nan 0.000 0.504 18 S N 1.654 117.431 115.700 0.127 0.000 2.558 18 S HA 0.261 4.744 4.470 0.021 0.000 0.217 18 S C 0.625 175.271 174.600 0.077 0.000 0.975 18 S CA -0.159 58.092 58.200 0.085 0.000 0.912 18 S CB -0.277 62.964 63.200 0.069 0.000 0.776 18 S HN 0.668 nan 8.310 nan 0.000 0.526 19 N N 0.331 119.091 118.700 0.100 0.000 2.636 19 N HA 0.108 4.860 4.740 0.021 0.000 0.261 19 N C 0.504 176.076 175.510 0.105 0.000 1.195 19 N CA 0.496 53.596 53.050 0.084 0.000 0.902 19 N CB 1.804 40.333 38.487 0.069 0.000 1.627 19 N HN 0.105 nan 8.380 nan 0.000 0.491 20 S N 1.645 117.391 115.700 0.076 0.000 2.400 20 S HA -0.242 4.240 4.470 0.021 0.000 0.232 20 S C 1.275 175.922 174.600 0.078 0.000 1.025 20 S CA 1.337 59.580 58.200 0.071 0.000 0.993 20 S CB -0.402 62.822 63.200 0.040 0.000 0.808 20 S HN 0.750 nan 8.310 nan 0.000 0.478 21 Q N -0.343 119.504 119.800 0.078 0.000 2.415 21 Q HA 0.202 4.555 4.340 0.021 0.000 0.206 21 Q C 1.222 177.329 176.000 0.178 0.000 0.946 21 Q CA 0.535 56.383 55.803 0.075 0.000 0.951 21 Q CB -0.680 28.095 28.738 0.062 0.000 1.026 21 Q HN 0.614 nan 8.270 nan 0.000 0.510 22 c N -0.763 117.976 118.600 0.232 0.000 2.780 22 c HA 0.167 4.749 4.570 0.021 0.000 0.267 22 c C 2.369 176.658 174.090 0.331 0.000 1.266 22 c CA -0.506 56.037 56.329 0.356 0.000 1.709 22 c CB -0.733 41.944 42.510 0.278 0.000 1.975 22 c HN 0.713 nan 8.230 nan 0.000 0.582 23 c N -0.201 118.567 118.600 0.280 0.000 2.440 23 c HA -0.078 4.504 4.570 0.021 0.000 0.278 23 c C 2.763 176.973 174.090 0.199 0.000 1.295 23 c CA 1.137 57.670 56.329 0.339 0.000 1.738 23 c CB -1.302 41.310 42.510 0.169 0.000 1.987 23 c HN 0.525 nan 8.230 nan 0.000 0.492 24 V N -0.482 119.392 119.914 -0.066 0.000 2.490 24 V HA -0.202 3.930 4.120 0.021 0.000 0.250 24 V C 1.877 177.758 176.094 -0.355 0.000 1.061 24 V CA 1.799 63.949 62.300 -0.250 0.000 1.064 24 V CB -0.425 31.114 31.823 -0.472 0.000 0.670 24 V HN 0.791 nan 8.190 nan 0.000 0.461 25 W N -0.939 120.235 121.300 -0.210 0.000 2.392 25 W HA -0.087 4.589 4.660 0.027 0.000 0.279 25 W C 2.098 178.384 176.519 -0.389 0.000 1.225 25 W CA 0.735 57.744 57.345 -0.559 0.000 1.233 25 W CB -0.491 28.527 29.460 -0.736 0.000 1.122 25 W HN 0.261 nan 8.180 nan 0.000 0.561 26 F N 0.208 120.226 119.950 0.113 0.000 2.365 26 F HA -0.182 4.359 4.527 0.022 0.000 0.300 26 F C 1.973 177.827 175.800 0.090 0.000 1.090 26 F CA 1.227 59.306 58.000 0.132 0.000 1.408 26 F CB -0.356 38.706 39.000 0.103 0.000 1.060 26 F HN -0.109 nan 8.300 nan 0.000 0.534 27 D N -0.358 120.151 120.400 0.182 0.000 2.249 27 D HA -0.053 4.599 4.640 0.021 0.000 0.205 27 D C 2.412 178.695 176.300 -0.028 0.000 0.962 27 D CA 0.935 55.022 54.000 0.144 0.000 0.860 27 D CB 0.034 40.955 40.800 0.200 0.000 0.955 27 D HN 0.147 nan 8.370 nan 0.000 0.505 28 V N 1.660 121.433 119.914 -0.235 0.000 2.323 28 V HA -0.187 3.946 4.120 0.021 0.000 0.244 28 V C 2.493 178.643 176.094 0.093 0.000 1.041 28 V CA 0.831 62.914 62.300 -0.362 0.000 1.025 28 V CB -0.512 31.163 31.823 -0.247 0.000 0.656 28 V HN 0.122 nan 8.190 nan 0.000 0.451 29 L N 0.823 122.249 121.223 0.338 0.000 2.081 29 L HA -0.237 4.115 4.340 0.021 0.000 0.212 29 L C 2.107 179.099 176.870 0.203 0.000 1.080 29 L CA 2.289 57.341 54.840 0.353 0.000 0.754 29 L CB -1.059 41.211 42.059 0.352 0.000 0.893 29 L HN 0.408 nan 8.230 nan 0.000 0.433 30 D N -1.082 119.425 120.400 0.178 0.000 2.123 30 D HA -0.216 4.437 4.640 0.021 0.000 0.200 30 D C 1.715 178.096 176.300 0.134 0.000 0.976 30 D CA 1.220 55.312 54.000 0.153 0.000 0.831 30 D CB 0.051 40.944 40.800 0.156 0.000 0.974 30 D HN 0.500 nan 8.370 nan 0.000 0.469 31 D N 0.465 120.939 120.400 0.123 0.000 2.078 31 D HA -0.129 4.523 4.640 0.021 0.000 0.193 31 D C 2.611 178.975 176.300 0.107 0.000 0.990 31 D CA 0.703 54.781 54.000 0.129 0.000 0.827 31 D CB -0.374 40.521 40.800 0.158 0.000 0.975 31 D HN 0.233 nan 8.370 nan 0.000 0.451 32 L N 0.413 121.689 121.223 0.088 0.000 1.971 32 L HA -0.239 4.113 4.340 0.021 0.000 0.215 32 L C 2.805 179.754 176.870 0.131 0.000 1.072 32 L CA 1.338 56.217 54.840 0.065 0.000 0.758 32 L CB -0.763 41.331 42.059 0.057 0.000 0.889 32 L HN 0.121 nan 8.230 nan 0.000 0.433 33 Q N -0.447 119.481 119.800 0.214 0.000 2.152 33 Q HA -0.191 4.161 4.340 0.021 0.000 0.206 33 Q C 2.210 178.312 176.000 0.170 0.000 0.985 33 Q CA 2.253 58.202 55.803 0.243 0.000 0.863 33 Q CB -0.731 28.108 28.738 0.168 0.000 0.904 33 Q HN 0.559 nan 8.270 nan 0.000 0.422 34 T N 1.352 115.984 114.554 0.130 0.000 2.809 34 T HA -0.019 4.343 4.350 0.021 0.000 0.260 34 T C 1.526 176.282 174.700 0.094 0.000 1.039 34 T CA 1.197 63.358 62.100 0.101 0.000 1.141 34 T CB 0.036 68.958 68.868 0.091 0.000 0.869 34 T HN 0.283 nan 8.240 nan 0.000 0.437 35 N N -0.036 118.724 118.700 0.100 0.000 2.517 35 N HA 0.174 4.926 4.740 0.021 0.000 0.202 35 N C 1.670 177.246 175.510 0.110 0.000 1.042 35 N CA 0.280 53.388 53.050 0.095 0.000 0.952 35 N CB -0.592 37.951 38.487 0.093 0.000 1.211 35 N HN 0.264 nan 8.380 nan 0.000 0.458 36 F N 1.384 121.267 119.950 -0.110 0.000 2.091 36 F HA -0.187 4.351 4.527 0.019 0.000 0.299 36 F C 1.403 177.094 175.800 -0.181 0.000 1.103 36 F CA 1.467 59.328 58.000 -0.230 0.000 1.228 36 F CB -0.042 38.677 39.000 -0.469 0.000 0.984 36 F HN 0.059 nan 8.300 nan 0.000 0.477 37 Y N 0.345 120.623 120.300 -0.037 0.000 2.461 37 Y HA 0.091 4.653 4.550 0.021 0.000 0.277 37 Y C 0.547 176.397 175.900 -0.085 0.000 1.182 37 Y CA -0.383 57.626 58.100 -0.153 0.000 1.276 37 Y CB -0.261 38.149 38.460 -0.083 0.000 1.087 37 Y HN 0.149 nan 8.280 nan 0.000 0.519 38 Q N 0.180 120.030 119.800 0.083 0.000 2.435 38 Q HA -0.254 4.099 4.340 0.021 0.000 0.286 38 Q C 0.831 176.865 176.000 0.057 0.000 1.229 38 Q CA 0.931 56.767 55.803 0.055 0.000 0.884 38 Q CB -1.858 26.895 28.738 0.024 0.000 1.245 38 Q HN 0.743 nan 8.270 nan 0.000 0.488 39 G N -1.203 107.645 108.800 0.080 0.000 2.455 39 G HA2 -0.071 3.901 3.960 0.021 0.000 0.169 39 G HA3 -0.071 3.901 3.960 0.021 0.000 0.169 39 G C 0.086 175.015 174.900 0.048 0.000 1.074 39 G CA -0.322 44.813 45.100 0.058 0.000 0.796 39 G HN 0.699 nan 8.290 nan 0.000 0.489 40 S N -1.461 114.288 115.700 0.082 0.000 3.614 40 S HA -0.199 4.284 4.470 0.021 0.000 0.360 40 S C 0.727 175.287 174.600 -0.067 0.000 1.023 40 S CA 1.969 60.180 58.200 0.018 0.000 1.114 40 S CB -0.706 62.497 63.200 0.004 0.000 0.907 40 S HN 1.015 nan 8.310 nan 0.000 0.470 41 K N 0.012 120.377 120.400 -0.059 0.000 2.098 41 K HA 0.515 4.848 4.320 0.021 0.000 0.258 41 K C 0.231 176.714 176.600 -0.195 0.000 0.973 41 K CA -0.576 55.653 56.287 -0.097 0.000 0.898 41 K CB 1.322 33.797 32.500 -0.042 0.000 1.057 41 K HN 0.316 nan 8.250 nan 0.000 0.447 42 c N 3.472 121.976 118.600 -0.160 0.000 2.203 42 c HA 0.319 4.902 4.570 0.021 0.000 0.413 42 c C -0.269 173.748 174.090 -0.121 0.000 1.054 42 c CA -0.099 56.124 56.329 -0.176 0.000 1.496 42 c CB -1.859 40.566 42.510 -0.142 0.000 1.573 42 c HN 0.774 nan 8.230 nan 0.000 0.498 43 E N 0.406 120.536 120.200 -0.117 0.000 2.524 43 E HA 0.262 4.624 4.350 0.021 0.000 0.219 43 E C 1.027 177.576 176.600 -0.085 0.000 0.776 43 E CA -0.403 55.947 56.400 -0.084 0.000 0.944 43 E CB 0.763 30.426 29.700 -0.061 0.000 1.719 43 E HN 0.252 nan 8.360 nan 0.000 0.384 44 S N 0.353 116.010 115.700 -0.072 0.000 2.378 44 S HA -0.132 4.350 4.470 0.021 0.000 0.229 44 S C -1.068 173.490 174.600 -0.071 0.000 1.052 44 S CA 2.291 60.450 58.200 -0.068 0.000 1.084 44 S CB -1.025 62.150 63.200 -0.041 0.000 0.950 44 S HN 0.198 nan 8.310 nan 0.000 0.440 45 P HA -0.086 nan 4.420 nan 0.000 0.216 45 P C 1.603 178.886 177.300 -0.027 0.000 1.157 45 P CA 1.264 64.212 63.100 -0.254 0.000 0.880 45 P CB -0.159 31.164 31.700 -0.629 0.000 0.791 46 V N -0.279 119.647 119.914 0.019 0.000 2.343 46 V HA -0.228 3.904 4.120 0.021 0.000 0.247 46 V C 2.412 178.516 176.094 0.017 0.000 1.051 46 V CA 1.786 64.101 62.300 0.024 0.000 1.036 46 V CB -1.045 30.666 31.823 -0.187 0.000 0.654 46 V HN 0.096 nan 8.190 nan 0.000 0.451 47 R N 0.033 120.518 120.500 -0.025 0.000 2.075 47 R HA -0.073 4.279 4.340 0.021 0.000 0.232 47 R C 2.427 178.724 176.300 -0.005 0.000 1.126 47 R CA 0.890 56.971 56.100 -0.032 0.000 0.963 47 R CB -0.330 29.927 30.300 -0.071 0.000 0.858 47 R HN 0.387 nan 8.270 nan 0.000 0.435 48 K N 0.834 121.243 120.400 0.016 0.000 2.057 48 K HA -0.083 4.250 4.320 0.021 0.000 0.207 48 K C 2.027 178.677 176.600 0.083 0.000 1.049 48 K CA 0.796 57.109 56.287 0.043 0.000 0.931 48 K CB -0.268 32.276 32.500 0.073 0.000 0.714 48 K HN 0.154 nan 8.250 nan 0.000 0.440 49 I N 1.380 122.043 120.570 0.154 0.000 2.394 49 I HA -0.193 3.989 4.170 0.021 0.000 0.251 49 I C 2.117 178.299 176.117 0.108 0.000 1.136 49 I CA 0.936 62.346 61.300 0.184 0.000 1.425 49 I CB -0.491 37.705 38.000 0.325 0.000 1.079 49 I HN 0.101 nan 8.210 nan 0.000 0.425 50 L N -0.247 121.023 121.223 0.078 0.000 2.141 50 L HA -0.184 4.168 4.340 0.021 0.000 0.209 50 L C 2.661 179.563 176.870 0.053 0.000 1.094 50 L CA 0.991 55.870 54.840 0.065 0.000 0.763 50 L CB -0.439 41.650 42.059 0.049 0.000 0.908 50 L HN 0.167 nan 8.230 nan 0.000 0.437 51 R N -0.090 120.404 120.500 -0.010 0.000 2.075 51 R HA -0.089 4.263 4.340 0.021 0.000 0.232 51 R C 2.270 178.436 176.300 -0.223 0.000 1.126 51 R CA 1.196 57.201 56.100 -0.158 0.000 0.963 51 R CB -0.261 29.916 30.300 -0.204 0.000 0.858 51 R HN 0.313 nan 8.270 nan 0.000 0.435 52 I N -0.017 120.520 120.570 -0.056 0.000 2.179 52 I HA -0.263 3.919 4.170 0.021 0.000 0.242 52 I C 2.468 178.637 176.117 0.088 0.000 1.088 52 I CA 1.044 62.357 61.300 0.021 0.000 1.357 52 I CB -0.291 37.738 38.000 0.047 0.000 1.051 52 I HN 0.045 nan 8.210 nan 0.000 0.409 53 V N 0.728 120.706 119.914 0.106 0.000 2.407 53 V HA -0.320 3.812 4.120 0.021 0.000 0.248 53 V C 2.217 178.438 176.094 0.211 0.000 1.055 53 V CA 1.892 64.274 62.300 0.137 0.000 1.049 53 V CB -0.301 31.589 31.823 0.112 0.000 0.662 53 V HN 0.433 nan 8.190 nan 0.000 0.455 54 F N 0.471 120.460 119.950 0.064 0.000 2.084 54 F HA -0.202 4.343 4.527 0.030 0.000 0.296 54 F C 2.368 178.318 175.800 0.251 0.000 1.111 54 F CA 2.192 60.265 58.000 0.121 0.000 1.224 54 F CB -0.379 38.681 39.000 0.101 0.000 0.991 54 F HN 0.314 nan 8.300 nan 0.000 0.471 55 H N -1.334 117.675 119.070 -0.102 0.000 2.456 55 H HA -0.180 4.387 4.556 0.019 0.000 0.296 55 H C 1.457 176.752 175.328 -0.054 0.000 1.079 55 H CA 0.985 56.922 56.048 -0.186 0.000 1.322 55 H CB -0.091 29.660 29.762 -0.019 0.000 1.388 55 H HN 0.376 nan 8.280 nan 0.000 0.538 56 D N 0.516 121.008 120.400 0.153 0.000 2.120 56 D HA -0.050 4.603 4.640 0.021 0.000 0.202 56 D C 2.331 178.714 176.300 0.139 0.000 0.972 56 D CA 1.080 55.167 54.000 0.145 0.000 0.837 56 D CB -0.087 40.800 40.800 0.145 0.000 0.989 56 D HN 0.271 nan 8.370 nan 0.000 0.469 57 A N 0.142 123.047 122.820 0.141 0.000 1.930 57 A HA -0.062 4.270 4.320 0.021 0.000 0.217 57 A C 2.162 179.839 177.584 0.155 0.000 1.175 57 A CA 0.894 53.025 52.037 0.158 0.000 0.627 57 A CB -0.736 18.380 19.000 0.194 0.000 0.815 57 A HN 0.359 nan 8.150 nan 0.000 0.443 58 I N 0.444 121.060 120.570 0.075 0.000 2.916 58 I HA -0.024 4.158 4.170 0.021 0.000 0.267 58 I C 1.534 177.693 176.117 0.070 0.000 1.263 58 I CA 0.410 61.743 61.300 0.055 0.000 1.471 58 I CB -0.455 37.379 38.000 -0.277 0.000 1.089 58 I HN 0.172 nan 8.210 nan 0.000 0.468 59 G N 0.693 109.539 108.800 0.076 0.000 3.213 59 G HA2 0.222 4.194 3.960 0.021 0.000 0.263 59 G HA3 0.222 4.194 3.960 0.021 0.000 0.263 59 G C -0.767 174.204 174.900 0.118 0.000 0.829 59 G CA -0.107 45.031 45.100 0.063 0.000 1.983 59 G HN 0.194 nan 8.290 nan 0.000 0.616 60 F N 1.608 121.509 119.950 -0.081 0.000 2.787 60 F HA 0.552 5.091 4.527 0.020 0.000 0.340 60 F C -0.758 174.983 175.800 -0.098 0.000 1.232 60 F CA -1.205 56.731 58.000 -0.107 0.000 1.051 60 F CB 1.974 40.945 39.000 -0.049 0.000 1.330 60 F HN 0.087 nan 8.300 nan 0.000 0.522 61 S N 7.858 123.195 115.700 -0.605 0.000 2.745 61 S HA 0.460 4.942 4.470 0.021 0.000 0.283 61 S C -2.358 171.902 174.600 -0.566 0.000 1.170 61 S CA -1.326 56.578 58.200 -0.494 0.000 1.119 61 S CB 1.380 64.418 63.200 -0.269 0.000 1.035 61 S HN 0.435 nan 8.310 nan 0.000 0.483 62 P HA -0.023 nan 4.420 nan 0.000 0.218 62 P C 1.379 178.535 177.300 -0.241 0.000 1.148 62 P CA 1.138 63.989 63.100 -0.415 0.000 0.822 62 P CB 0.164 31.683 31.700 -0.303 0.000 0.784 63 A N -0.865 121.835 122.820 -0.200 0.000 1.930 63 A HA -0.145 4.188 4.320 0.021 0.000 0.217 63 A C 2.195 179.706 177.584 -0.121 0.000 1.175 63 A CA 1.196 53.156 52.037 -0.129 0.000 0.627 63 A CB -1.544 17.397 19.000 -0.098 0.000 0.815 63 A HN 0.132 nan 8.150 nan 0.000 0.443 64 L N -0.753 120.377 121.223 -0.156 0.000 2.056 64 L HA -0.148 4.205 4.340 0.021 0.000 0.207 64 L C 2.807 179.610 176.870 -0.111 0.000 1.078 64 L CA 1.828 56.590 54.840 -0.131 0.000 0.749 64 L CB -0.567 41.391 42.059 -0.168 0.000 0.901 64 L HN 0.388 nan 8.230 nan 0.000 0.433 65 T N -0.210 114.256 114.554 -0.148 0.000 2.684 65 T HA -0.222 4.140 4.350 0.021 0.000 0.267 65 T C 1.903 176.563 174.700 -0.066 0.000 1.036 65 T CA 1.400 63.439 62.100 -0.102 0.000 1.148 65 T CB -0.320 68.466 68.868 -0.136 0.000 0.863 65 T HN 0.477 nan 8.240 nan 0.000 0.436 66 A N 1.547 124.320 122.820 -0.079 0.000 1.908 66 A HA 0.132 4.464 4.320 0.021 0.000 0.218 66 A C 2.556 180.116 177.584 -0.040 0.000 1.181 66 A CA 1.780 53.785 52.037 -0.054 0.000 0.627 66 A CB -1.064 17.901 19.000 -0.057 0.000 0.818 66 A HN 0.526 nan 8.150 nan 0.000 0.445 67 A N -1.772 121.021 122.820 -0.045 0.000 2.216 67 A HA 0.346 4.678 4.320 0.021 0.000 0.214 67 A C 1.800 179.371 177.584 -0.022 0.000 1.160 67 A CA 1.433 53.451 52.037 -0.033 0.000 0.725 67 A CB -1.078 17.899 19.000 -0.038 0.000 0.784 67 A HN 2.022 nan 8.150 nan 0.000 0.472 68 G N -2.221 106.567 108.800 -0.019 0.000 2.130 68 G HA2 -0.151 3.821 3.960 0.021 0.000 0.216 68 G HA3 -0.151 3.821 3.960 0.021 0.000 0.216 68 G C -0.174 174.732 174.900 0.009 0.000 0.999 68 G CA 0.228 45.325 45.100 -0.004 0.000 0.686 68 G HN 0.490 nan 8.290 nan 0.000 0.515 69 Q N -1.205 118.599 119.800 0.007 0.000 2.458 69 Q HA 0.583 4.935 4.340 0.021 0.000 0.282 69 Q C -0.503 175.542 176.000 0.074 0.000 1.106 69 Q CA -1.126 54.700 55.803 0.038 0.000 0.814 69 Q CB 1.603 30.348 28.738 0.012 0.000 1.425 69 Q HN 0.340 nan 8.270 nan 0.000 0.437 70 F N 1.041 120.969 119.950 -0.038 0.000 2.533 70 F HA 0.246 4.786 4.527 0.022 0.000 0.378 70 F C 1.104 176.875 175.800 -0.049 0.000 1.070 70 F CA 0.205 58.182 58.000 -0.037 0.000 1.172 70 F CB 0.490 39.474 39.000 -0.025 0.000 1.085 70 F HN 0.647 nan 8.300 nan 0.000 0.552 71 G N 3.462 111.958 108.800 -0.506 0.000 2.623 71 G HA2 0.398 4.371 3.960 0.021 0.000 0.214 71 G HA3 0.398 4.371 3.960 0.021 0.000 0.214 71 G C 0.563 175.032 174.900 -0.718 0.000 1.138 71 G CA 0.381 45.156 45.100 -0.542 0.000 0.794 71 G HN 1.434 nan 8.290 nan 0.000 0.535 72 G N -2.380 105.631 108.800 -1.315 0.000 2.484 72 G HA2 0.388 4.361 3.960 0.021 0.000 0.685 72 G HA3 0.388 4.361 3.960 0.021 0.000 0.685 72 G C 0.388 175.130 174.900 -0.265 0.000 1.294 72 G CA -0.184 44.418 45.100 -0.830 0.000 0.879 72 G HN 0.881 nan 8.290 nan 0.000 0.646 73 G N -0.214 108.620 108.800 0.057 0.000 3.284 73 G HA2 0.635 4.607 3.960 0.021 0.000 0.236 73 G HA3 0.635 4.607 3.960 0.021 0.000 0.236 73 G C 1.545 176.496 174.900 0.085 0.000 1.158 73 G CA 1.600 46.791 45.100 0.151 0.000 0.774 73 G HN 2.537 nan 8.290 nan 0.000 0.545 74 G N 0.414 109.307 108.800 0.156 0.000 2.574 74 G HA2 0.043 4.015 3.960 0.021 0.000 0.286 74 G HA3 0.043 4.015 3.960 0.021 0.000 0.286 74 G C 1.020 176.030 174.900 0.183 0.000 1.212 74 G CA 0.310 45.445 45.100 0.058 0.000 0.979 74 G HN 1.355 nan 8.290 nan 0.000 0.557 75 A N 1.061 124.046 122.820 0.274 0.000 2.958 75 A HA 0.461 4.794 4.320 0.021 0.000 0.247 75 A C 1.343 179.190 177.584 0.438 0.000 1.679 75 A CA 1.401 53.622 52.037 0.306 0.000 1.345 75 A CB -0.713 18.401 19.000 0.190 0.000 1.013 75 A HN 1.010 nan 8.150 nan 0.000 0.641 76 D N -1.203 119.450 120.400 0.421 0.000 2.339 76 D HA 0.202 4.854 4.640 0.021 0.000 0.217 76 D C 1.115 177.611 176.300 0.327 0.000 1.050 76 D CA 0.501 54.764 54.000 0.438 0.000 0.856 76 D CB -0.435 40.579 40.800 0.356 0.000 0.922 76 D HN 0.692 nan 8.370 nan 0.000 0.518 77 G N 0.725 109.692 108.800 0.277 0.000 2.153 77 G HA2 -0.383 3.589 3.960 0.021 0.000 0.252 77 G HA3 -0.383 3.589 3.960 0.021 0.000 0.252 77 G C 1.195 176.246 174.900 0.251 0.000 0.994 77 G CA 0.987 46.248 45.100 0.269 0.000 0.698 77 G HN 0.650 nan 8.290 nan 0.000 0.521 78 S N -0.529 115.332 115.700 0.269 0.000 2.442 78 S HA 0.003 4.485 4.470 0.021 0.000 0.236 78 S C 2.197 176.917 174.600 0.200 0.000 1.007 78 S CA 1.229 59.623 58.200 0.323 0.000 0.965 78 S CB -0.134 63.293 63.200 0.378 0.000 0.773 78 S HN 0.894 nan 8.310 nan 0.000 0.504 79 I N 0.548 121.193 120.570 0.125 0.000 2.493 79 I HA -0.079 4.103 4.170 0.021 0.000 0.254 79 I C 1.812 177.901 176.117 -0.047 0.000 1.160 79 I CA 1.273 62.601 61.300 0.047 0.000 1.445 79 I CB -0.021 38.019 38.000 0.065 0.000 1.086 79 I HN 0.341 nan 8.210 nan 0.000 0.433 80 I N -0.010 120.491 120.570 -0.115 0.000 2.729 80 I HA -0.015 4.167 4.170 0.021 0.000 0.256 80 I C 2.638 178.569 176.117 -0.310 0.000 1.115 80 I CA 0.831 61.925 61.300 -0.343 0.000 1.446 80 I CB -0.538 37.000 38.000 -0.770 0.000 1.176 80 I HN 0.089 nan 8.210 nan 0.000 0.446 81 A N 0.145 122.882 122.820 -0.137 0.000 1.978 81 A HA -0.172 4.161 4.320 0.021 0.000 0.220 81 A C 1.372 178.683 177.584 -0.454 0.000 1.170 81 A CA 1.528 53.490 52.037 -0.124 0.000 0.636 81 A CB -0.534 18.453 19.000 -0.022 0.000 0.810 81 A HN 0.499 nan 8.150 nan 0.000 0.448 82 H N -0.883 118.204 119.070 0.027 0.000 2.587 82 H HA 0.187 4.754 4.556 0.020 0.000 0.245 82 H C 1.400 176.686 175.328 -0.071 0.000 1.238 82 H CA 0.487 56.533 56.048 -0.003 0.000 0.963 82 H CB 0.092 29.869 29.762 0.026 0.000 1.904 82 H HN 0.616 nan 8.280 nan 0.000 0.584 83 S N 0.861 116.536 115.700 -0.042 0.000 2.383 83 S HA -0.246 4.236 4.470 0.021 0.000 0.229 83 S C 1.801 176.345 174.600 -0.093 0.000 1.030 83 S CA 1.549 59.698 58.200 -0.085 0.000 1.002 83 S CB -0.303 62.836 63.200 -0.103 0.000 0.829 83 S HN 0.583 nan 8.310 nan 0.000 0.467 84 N N 2.204 120.872 118.700 -0.054 0.000 2.258 84 N HA -0.087 4.665 4.740 0.021 0.000 0.187 84 N C 1.520 176.987 175.510 -0.072 0.000 1.012 84 N CA 1.836 54.859 53.050 -0.045 0.000 0.870 84 N CB -0.618 37.863 38.487 -0.009 0.000 0.977 84 N HN 0.550 nan 8.380 nan 0.000 0.434 85 I N -0.139 120.371 120.570 -0.100 0.000 2.685 85 I HA -0.007 4.175 4.170 0.021 0.000 0.251 85 I C 2.112 177.890 176.117 -0.566 0.000 1.102 85 I CA 0.471 61.663 61.300 -0.179 0.000 1.442 85 I CB -0.115 37.839 38.000 -0.077 0.000 1.194 85 I HN 0.062 nan 8.210 nan 0.000 0.448 86 E N 0.827 120.650 120.200 -0.627 0.000 2.106 86 E HA -0.175 4.188 4.350 0.021 0.000 0.192 86 E C 1.863 178.045 176.600 -0.697 0.000 0.984 86 E CA 1.054 56.812 56.400 -1.069 0.000 0.806 86 E CB 0.017 29.466 29.700 -0.418 0.000 0.750 86 E HN 0.235 nan 8.360 nan 0.000 0.458 87 L N 0.281 121.313 121.223 -0.319 0.000 2.622 87 L HA -0.038 4.315 4.340 0.021 0.000 0.233 87 L C 1.914 178.722 176.870 -0.104 0.000 1.156 87 L CA 0.722 55.477 54.840 -0.141 0.000 0.866 87 L CB -0.304 41.708 42.059 -0.078 0.000 0.980 87 L HN 0.048 nan 8.230 nan 0.000 0.448 88 A N -1.546 121.164 122.820 -0.184 0.000 2.081 88 A HA 0.059 4.391 4.320 0.021 0.000 0.214 88 A C 0.677 178.336 177.584 0.126 0.000 1.158 88 A CA -0.056 51.960 52.037 -0.036 0.000 0.724 88 A CB -0.375 18.605 19.000 -0.032 0.000 0.826 88 A HN 0.132 nan 8.150 nan 0.000 0.463 89 F N 0.094 120.053 119.950 0.016 0.000 2.572 89 F HA 0.245 4.783 4.527 0.019 0.000 0.370 89 F C -1.383 174.421 175.800 0.006 0.000 1.103 89 F CA -2.051 55.950 58.000 0.002 0.000 1.286 89 F CB -0.149 38.841 39.000 -0.016 0.000 1.105 89 F HN 0.014 nan 8.300 nan 0.000 0.583 90 P HA -0.158 nan 4.420 nan 0.000 0.219 90 P C 1.205 178.568 177.300 0.105 0.000 1.146 90 P CA 1.946 65.108 63.100 0.103 0.000 0.808 90 P CB 0.188 31.919 31.700 0.052 0.000 0.779 91 A N -0.735 122.149 122.820 0.107 0.000 2.066 91 A HA -0.076 4.257 4.320 0.021 0.000 0.218 91 A C 1.551 179.253 177.584 0.198 0.000 1.157 91 A CA 1.094 53.183 52.037 0.087 0.000 0.670 91 A CB -0.772 18.176 19.000 -0.087 0.000 0.804 91 A HN 0.134 nan 8.150 nan 0.000 0.453 92 N N 0.847 119.669 118.700 0.203 0.000 2.378 92 N HA 0.150 4.902 4.740 0.021 0.000 0.243 92 N C 0.439 176.034 175.510 0.142 0.000 1.137 92 N CA 0.426 53.612 53.050 0.227 0.000 0.862 92 N CB 0.407 39.000 38.487 0.176 0.000 1.116 92 N HN 0.375 nan 8.380 nan 0.000 0.499 93 G N -1.144 107.734 108.800 0.129 0.000 2.503 93 G HA2 0.403 4.376 3.960 0.021 0.000 0.257 93 G HA3 0.403 4.376 3.960 0.021 0.000 0.257 93 G C 0.965 175.914 174.900 0.082 0.000 1.214 93 G CA 0.096 45.250 45.100 0.089 0.000 0.839 93 G HN 0.233 nan 8.290 nan 0.000 0.559 94 G N -0.161 108.679 108.800 0.068 0.000 2.198 94 G HA2 -0.237 3.736 3.960 0.021 0.000 0.260 94 G HA3 -0.237 3.736 3.960 0.021 0.000 0.260 94 G C 0.689 175.627 174.900 0.063 0.000 1.025 94 G CA 0.657 45.798 45.100 0.069 0.000 0.769 94 G HN 0.766 nan 8.290 nan 0.000 0.507 95 L N -0.887 120.370 121.223 0.057 0.000 2.920 95 L HA 0.126 4.478 4.340 0.021 0.000 0.257 95 L C 2.584 179.474 176.870 0.033 0.000 1.150 95 L CA 0.684 55.555 54.840 0.051 0.000 0.959 95 L CB -0.159 41.934 42.059 0.057 0.000 1.321 95 L HN 0.195 nan 8.230 nan 0.000 0.555 96 T N 0.138 114.707 114.554 0.024 0.000 2.624 96 T HA -0.232 4.131 4.350 0.021 0.000 0.268 96 T C 1.316 176.019 174.700 0.006 0.000 1.041 96 T CA 2.081 64.184 62.100 0.005 0.000 1.159 96 T CB -0.161 68.710 68.868 0.006 0.000 0.863 96 T HN 0.324 nan 8.240 nan 0.000 0.434 97 D N 0.629 121.046 120.400 0.028 0.000 2.144 97 D HA -0.045 4.607 4.640 0.021 0.000 0.200 97 D C 2.347 178.684 176.300 0.062 0.000 0.978 97 D CA 1.200 55.224 54.000 0.040 0.000 0.833 97 D CB -0.556 40.277 40.800 0.055 0.000 0.961 97 D HN 0.365 nan 8.370 nan 0.000 0.470 98 T N 0.982 115.590 114.554 0.090 0.000 2.746 98 T HA -0.086 4.276 4.350 0.021 0.000 0.267 98 T C 2.323 177.023 174.700 -0.000 0.000 1.039 98 T CA 0.648 62.837 62.100 0.148 0.000 1.142 98 T CB -0.273 68.703 68.868 0.180 0.000 0.866 98 T HN -0.024 nan 8.240 nan 0.000 0.444 99 V N 1.670 121.564 119.914 -0.033 0.000 2.295 99 V HA -0.119 4.014 4.120 0.021 0.000 0.246 99 V C 2.670 178.673 176.094 -0.152 0.000 1.049 99 V CA 1.515 63.747 62.300 -0.113 0.000 1.024 99 V CB -0.494 31.269 31.823 -0.100 0.000 0.648 99 V HN 0.373 nan 8.190 nan 0.000 0.447 100 E N 0.291 120.434 120.200 -0.094 0.000 2.204 100 E HA -0.124 4.239 4.350 0.021 0.000 0.194 100 E C 2.274 178.824 176.600 -0.083 0.000 0.989 100 E CA 1.368 57.717 56.400 -0.085 0.000 0.824 100 E CB -0.512 29.163 29.700 -0.042 0.000 0.756 100 E HN 0.585 nan 8.360 nan 0.000 0.477 101 A N 0.959 123.732 122.820 -0.078 0.000 1.873 101 A HA -0.085 4.248 4.320 0.021 0.000 0.215 101 A C 2.358 179.807 177.584 -0.225 0.000 1.186 101 A CA 0.894 52.874 52.037 -0.094 0.000 0.616 101 A CB -0.639 18.358 19.000 -0.005 0.000 0.823 101 A HN 0.189 nan 8.150 nan 0.000 0.442 102 L N -1.037 119.990 121.223 -0.326 0.000 2.093 102 L HA -0.142 4.211 4.340 0.021 0.000 0.208 102 L C 2.775 179.536 176.870 -0.182 0.000 1.085 102 L CA 1.423 56.058 54.840 -0.342 0.000 0.755 102 L CB -0.460 41.391 42.059 -0.347 0.000 0.904 102 L HN 0.460 nan 8.230 nan 0.000 0.435 103 R N 0.466 120.833 120.500 -0.221 0.000 2.083 103 R HA -0.221 4.131 4.340 0.021 0.000 0.237 103 R C 2.323 178.670 176.300 0.079 0.000 1.137 103 R CA 1.675 57.666 56.100 -0.180 0.000 0.951 103 R CB -0.262 29.904 30.300 -0.224 0.000 0.851 103 R HN 0.344 nan 8.270 nan 0.000 0.434 104 A N 0.414 123.243 122.820 0.015 0.000 1.851 104 A HA -0.145 4.187 4.320 0.021 0.000 0.216 104 A C 2.322 179.955 177.584 0.082 0.000 1.195 104 A CA 1.881 53.944 52.037 0.043 0.000 0.622 104 A CB -0.889 18.118 19.000 0.012 0.000 0.831 104 A HN 0.234 nan 8.150 nan 0.000 0.444 105 V N 0.139 120.092 119.914 0.066 0.000 2.278 105 V HA -0.296 3.836 4.120 0.021 0.000 0.251 105 V C 2.814 179.038 176.094 0.216 0.000 1.062 105 V CA 2.284 64.674 62.300 0.150 0.000 1.038 105 V CB -1.715 30.123 31.823 0.026 0.000 0.646 105 V HN 0.658 nan 8.190 nan 0.000 0.447 106 G N -0.200 108.726 108.800 0.210 0.000 2.459 106 G HA2 -0.236 3.736 3.960 0.021 0.000 0.217 106 G HA3 -0.236 3.736 3.960 0.021 0.000 0.217 106 G C 1.516 176.488 174.900 0.119 0.000 1.183 106 G CA 1.326 46.577 45.100 0.251 0.000 0.776 106 G HN 0.497 nan 8.290 nan 0.000 0.552 107 I N 1.067 121.727 120.570 0.149 0.000 2.058 107 I HA -0.213 3.969 4.170 0.021 0.000 0.235 107 I C 2.621 178.731 176.117 -0.012 0.000 1.053 107 I CA 1.442 62.760 61.300 0.030 0.000 1.313 107 I CB -0.620 37.419 38.000 0.065 0.000 1.039 107 I HN 0.067 nan 8.210 nan 0.000 0.396 108 N N 0.439 119.135 118.700 -0.006 0.000 2.089 108 N HA -0.255 4.497 4.740 0.021 0.000 0.198 108 N C 1.709 177.095 175.510 -0.205 0.000 1.017 108 N CA 1.719 54.707 53.050 -0.104 0.000 0.880 108 N CB -0.605 37.816 38.487 -0.110 0.000 1.042 108 N HN 0.464 nan 8.380 nan 0.000 0.446 109 H N -1.173 117.853 119.070 -0.074 0.000 2.548 109 H HA 0.207 4.777 4.556 0.022 0.000 0.265 109 H C 1.012 176.235 175.328 -0.175 0.000 0.969 109 H CA 0.734 56.706 56.048 -0.126 0.000 1.155 109 H CB 0.068 29.740 29.762 -0.150 0.000 1.394 109 H HN 0.342 nan 8.280 nan 0.000 0.570 110 G N 1.783 110.543 108.800 -0.066 0.000 2.246 110 G HA2 -0.270 3.702 3.960 0.021 0.000 0.273 110 G HA3 -0.270 3.702 3.960 0.021 0.000 0.273 110 G C 0.469 175.264 174.900 -0.174 0.000 1.055 110 G CA 0.583 45.609 45.100 -0.125 0.000 0.851 110 G HN 0.406 nan 8.290 nan 0.000 0.500 111 V N -2.034 117.773 119.914 -0.178 0.000 2.732 111 V HA 0.929 5.061 4.120 0.021 0.000 0.310 111 V C 0.803 176.815 176.094 -0.137 0.000 1.053 111 V CA -0.286 61.886 62.300 -0.212 0.000 0.957 111 V CB 1.654 33.265 31.823 -0.353 0.000 1.018 111 V HN 1.439 nan 8.190 nan 0.000 0.452 112 S N 2.173 117.838 115.700 -0.058 0.000 2.572 112 S HA 0.304 4.787 4.470 0.021 0.000 0.279 112 S C 0.544 175.188 174.600 0.074 0.000 1.341 112 S CA -0.165 57.986 58.200 -0.082 0.000 1.043 112 S CB 0.289 63.494 63.200 0.008 0.000 0.887 112 S HN 0.598 nan 8.310 nan 0.000 0.516 113 F N 2.148 122.147 119.950 0.082 0.000 2.186 113 F HA 0.147 4.685 4.527 0.019 0.000 0.299 113 F C 2.632 178.493 175.800 0.102 0.000 1.090 113 F CA 0.854 58.902 58.000 0.079 0.000 1.307 113 F CB -1.470 37.559 39.000 0.049 0.000 1.019 113 F HN 0.802 nan 8.300 nan 0.000 0.489 114 G N -0.426 108.543 108.800 0.281 0.000 2.422 114 G HA2 -0.221 3.751 3.960 0.021 0.000 0.218 114 G HA3 -0.221 3.751 3.960 0.021 0.000 0.218 114 G C 1.377 176.356 174.900 0.131 0.000 1.146 114 G CA 1.058 46.267 45.100 0.182 0.000 0.769 114 G HN 0.225 nan 8.290 nan 0.000 0.547 115 D N -0.128 120.376 120.400 0.175 0.000 2.123 115 D HA -0.043 4.609 4.640 0.021 0.000 0.200 115 D C 2.377 178.878 176.300 0.334 0.000 0.976 115 D CA 0.304 54.446 54.000 0.237 0.000 0.831 115 D CB -0.296 40.765 40.800 0.436 0.000 0.974 115 D HN 0.224 nan 8.370 nan 0.000 0.469 116 L N 0.884 122.357 121.223 0.416 0.000 2.017 116 L HA -0.095 4.258 4.340 0.021 0.000 0.208 116 L C 2.052 179.066 176.870 0.239 0.000 1.073 116 L CA 1.413 56.488 54.840 0.390 0.000 0.745 116 L CB -0.526 41.742 42.059 0.347 0.000 0.894 116 L HN -0.004 nan 8.230 nan 0.000 0.432 117 I N -0.752 119.930 120.570 0.186 0.000 2.163 117 I HA -0.298 3.884 4.170 0.021 0.000 0.243 117 I C 2.506 178.688 176.117 0.108 0.000 1.085 117 I CA 1.076 62.447 61.300 0.119 0.000 1.347 117 I CB -0.496 37.572 38.000 0.113 0.000 1.044 117 I HN 0.379 nan 8.210 nan 0.000 0.408 118 Q N -0.015 119.862 119.800 0.128 0.000 2.124 118 Q HA -0.212 4.140 4.340 0.021 0.000 0.202 118 Q C 2.146 178.195 176.000 0.082 0.000 0.977 118 Q CA 1.785 57.658 55.803 0.116 0.000 0.850 118 Q CB -0.530 28.285 28.738 0.130 0.000 0.901 118 Q HN 0.520 nan 8.270 nan 0.000 0.429 119 F N 0.985 120.838 119.950 -0.161 0.000 2.163 119 F HA -0.079 4.461 4.527 0.022 0.000 0.297 119 F C 2.182 177.786 175.800 -0.326 0.000 1.094 119 F CA 1.163 58.771 58.000 -0.654 0.000 1.290 119 F CB -0.076 38.306 39.000 -1.031 0.000 1.017 119 F HN 0.048 nan 8.300 nan 0.000 0.483 120 A N -0.575 122.209 122.820 -0.061 0.000 1.972 120 A HA -0.153 4.180 4.320 0.021 0.000 0.219 120 A C 2.109 179.711 177.584 0.030 0.000 1.169 120 A CA 2.169 54.208 52.037 0.003 0.000 0.635 120 A CB -1.306 17.741 19.000 0.079 0.000 0.810 120 A HN 0.443 nan 8.150 nan 0.000 0.446 121 T N 0.058 114.598 114.554 -0.023 0.000 2.701 121 T HA 0.035 4.397 4.350 0.021 0.000 0.263 121 T C 2.298 176.924 174.700 -0.123 0.000 1.040 121 T CA 1.523 63.612 62.100 -0.019 0.000 1.147 121 T CB -0.453 68.413 68.868 -0.004 0.000 0.865 121 T HN 0.586 nan 8.240 nan 0.000 0.426 122 A N 0.869 123.555 122.820 -0.223 0.000 1.940 122 A HA -0.059 4.274 4.320 0.021 0.000 0.219 122 A C 2.546 179.927 177.584 -0.337 0.000 1.176 122 A CA 1.375 53.245 52.037 -0.278 0.000 0.631 122 A CB -0.962 17.841 19.000 -0.328 0.000 0.814 122 A HN 0.362 nan 8.150 nan 0.000 0.446 123 V N -0.341 119.308 119.914 -0.442 0.000 2.379 123 V HA -0.117 4.016 4.120 0.021 0.000 0.245 123 V C 2.800 178.741 176.094 -0.257 0.000 1.044 123 V CA 1.800 63.878 62.300 -0.370 0.000 1.036 123 V CB -1.320 30.253 31.823 -0.418 0.000 0.664 123 V HN 0.600 nan 8.190 nan 0.000 0.453 124 G N -0.578 108.108 108.800 -0.189 0.000 2.422 124 G HA2 -0.224 3.748 3.960 0.021 0.000 0.218 124 G HA3 -0.224 3.748 3.960 0.021 0.000 0.218 124 G C 1.536 176.223 174.900 -0.355 0.000 1.146 124 G CA 0.747 45.578 45.100 -0.448 0.000 0.769 124 G HN 0.312 nan 8.290 nan 0.000 0.547 125 M N 1.929 121.385 119.600 -0.240 0.000 2.229 125 M HA -0.069 4.424 4.480 0.021 0.000 0.264 125 M C 2.898 179.060 176.300 -0.230 0.000 1.063 125 M CA 1.580 56.741 55.300 -0.231 0.000 1.114 125 M CB -0.865 31.605 32.600 -0.216 0.000 1.387 125 M HN 0.439 nan 8.290 nan 0.000 0.420 126 S N -0.036 115.528 115.700 -0.226 0.000 2.474 126 S HA -0.094 4.388 4.470 0.021 0.000 0.235 126 S C 1.315 175.811 174.600 -0.174 0.000 0.997 126 S CA 1.089 59.180 58.200 -0.182 0.000 0.949 126 S CB -0.865 62.233 63.200 -0.171 0.000 0.766 126 S HN 0.594 nan 8.310 nan 0.000 0.517 127 N N 0.036 118.594 118.700 -0.237 0.000 2.467 127 N HA 0.116 4.869 4.740 0.021 0.000 0.184 127 N C -0.587 174.823 175.510 -0.167 0.000 1.106 127 N CA 0.223 53.139 53.050 -0.224 0.000 0.892 127 N CB 0.031 38.304 38.487 -0.358 0.000 0.969 127 N HN 0.378 nan 8.380 nan 0.000 0.454 128 c N 2.048 120.558 118.600 -0.151 0.000 2.281 128 c HA 0.376 4.959 4.570 0.021 0.000 0.323 128 c C -2.282 171.781 174.090 -0.046 0.000 1.270 128 c CA -1.992 54.282 56.329 -0.092 0.000 1.559 128 c CB 1.028 43.489 42.510 -0.082 0.000 2.239 128 c HN 0.127 nan 8.230 nan 0.000 0.488 129 P HA 0.179 nan 4.420 nan 0.000 0.261 129 P C 1.010 178.336 177.300 0.043 0.000 1.173 129 P CA 1.956 65.055 63.100 -0.002 0.000 0.760 129 P CB 0.268 31.965 31.700 -0.005 0.000 0.783 130 G N 1.691 110.521 108.800 0.049 0.000 2.176 130 G HA2 -0.234 3.739 3.960 0.021 0.000 0.253 130 G HA3 -0.234 3.739 3.960 0.021 0.000 0.253 130 G C 0.336 175.357 174.900 0.202 0.000 0.979 130 G CA -0.028 45.136 45.100 0.108 0.000 0.641 130 G HN 0.569 nan 8.290 nan 0.000 0.530 131 S N 2.824 118.566 115.700 0.070 0.000 2.580 131 S HA 0.551 5.034 4.470 0.021 0.000 0.274 131 S C -1.194 173.330 174.600 -0.128 0.000 1.329 131 S CA -0.348 57.746 58.200 -0.176 0.000 1.036 131 S CB 1.721 64.730 63.200 -0.317 0.000 0.919 131 S HN 0.506 nan 8.310 nan 0.000 0.515 132 P HA 0.275 nan 4.420 nan 0.000 0.277 132 P C -0.908 176.338 177.300 -0.090 0.000 1.271 132 P CA -0.738 62.327 63.100 -0.058 0.000 0.795 132 P CB 0.711 32.417 31.700 0.009 0.000 1.101 133 R N 0.745 121.212 120.500 -0.056 0.000 2.391 133 R HA 0.334 4.686 4.340 0.021 0.000 0.310 133 R C -0.062 176.199 176.300 -0.064 0.000 1.174 133 R CA -0.521 55.538 56.100 -0.068 0.000 1.118 133 R CB -0.707 29.566 30.300 -0.045 0.000 1.134 133 R HN 0.440 nan 8.270 nan 0.000 0.524 134 L N 3.154 124.323 121.223 -0.091 0.000 2.540 134 L HA -0.003 4.349 4.340 0.021 0.000 0.276 134 L C 1.058 177.897 176.870 -0.052 0.000 1.212 134 L CA 0.488 55.275 54.840 -0.087 0.000 0.893 134 L CB 0.200 42.186 42.059 -0.122 0.000 1.138 134 L HN 0.571 nan 8.230 nan 0.000 0.491 135 E N 3.151 123.330 120.200 -0.035 0.000 2.436 135 E HA -0.009 4.354 4.350 0.021 0.000 0.262 135 E C -1.356 175.278 176.600 0.056 0.000 1.063 135 E CA -0.226 56.171 56.400 -0.004 0.000 0.944 135 E CB 0.676 30.359 29.700 -0.029 0.000 0.950 135 E HN 0.378 nan 8.360 nan 0.000 0.444 136 F N 5.046 124.921 119.950 -0.125 0.000 2.671 136 F HA 0.363 4.900 4.527 0.016 0.000 0.332 136 F C -1.740 173.961 175.800 -0.165 0.000 1.189 136 F CA -0.766 57.136 58.000 -0.162 0.000 0.988 136 F CB 0.723 39.615 39.000 -0.179 0.000 1.258 136 F HN 0.329 nan 8.300 nan 0.000 0.471 137 L N 4.759 125.489 121.223 -0.822 0.000 2.331 137 L HA 0.669 5.021 4.340 0.021 0.000 0.275 137 L C 0.103 176.322 176.870 -1.084 0.000 1.022 137 L CA -0.817 53.578 54.840 -0.741 0.000 0.812 137 L CB 2.037 43.861 42.059 -0.391 0.000 1.257 137 L HN 0.610 nan 8.230 nan 0.000 0.435 138 T N 0.084 114.216 114.554 -0.703 0.000 2.908 138 T HA 0.684 5.046 4.350 0.021 0.000 0.290 138 T C 0.289 174.890 174.700 -0.166 0.000 1.034 138 T CA 0.330 62.180 62.100 -0.417 0.000 1.010 138 T CB 1.622 70.463 68.868 -0.044 0.000 1.068 138 T HN 0.910 nan 8.240 nan 0.000 0.481 139 G N 2.634 111.395 108.800 -0.064 0.000 2.155 139 G HA2 -0.100 3.872 3.960 0.021 0.000 0.130 139 G HA3 -0.100 3.872 3.960 0.021 0.000 0.130 139 G C -0.106 174.751 174.900 -0.072 0.000 1.027 139 G CA -0.628 44.444 45.100 -0.047 0.000 0.705 139 G HN 0.794 nan 8.290 nan 0.000 0.496 140 R N 0.935 121.349 120.500 -0.144 0.000 2.390 140 R HA 0.543 4.896 4.340 0.021 0.000 0.291 140 R C 0.919 177.251 176.300 0.053 0.000 1.070 140 R CA 0.207 56.192 56.100 -0.191 0.000 1.014 140 R CB 1.211 31.165 30.300 -0.577 0.000 1.007 140 R HN 0.229 nan 8.270 nan 0.000 0.466 141 S N 0.927 116.756 115.700 0.214 0.000 2.558 141 S HA -0.060 4.422 4.470 0.021 0.000 0.287 141 S C 0.897 175.575 174.600 0.130 0.000 1.321 141 S CA -0.212 58.085 58.200 0.163 0.000 1.048 141 S CB 0.614 63.928 63.200 0.190 0.000 0.844 141 S HN 0.639 nan 8.310 nan 0.000 0.512 142 S N 2.190 117.922 115.700 0.052 0.000 2.527 142 S HA 0.057 4.539 4.470 0.021 0.000 0.222 142 S C 0.623 175.244 174.600 0.034 0.000 0.985 142 S CA 0.255 58.451 58.200 -0.007 0.000 0.921 142 S CB -0.089 63.051 63.200 -0.100 0.000 0.772 142 S HN 0.853 nan 8.310 nan 0.000 0.529 143 S N 2.134 117.880 115.700 0.077 0.000 2.525 143 S HA 0.670 5.152 4.470 0.021 0.000 0.278 143 S C -0.155 174.544 174.600 0.165 0.000 1.234 143 S CA -0.641 57.619 58.200 0.100 0.000 1.058 143 S CB 1.409 64.652 63.200 0.072 0.000 0.983 143 S HN 0.293 nan 8.310 nan 0.000 0.495 144 S N 2.148 117.983 115.700 0.224 0.000 2.596 144 S HA 0.569 5.051 4.470 0.021 0.000 0.270 144 S C -1.441 173.395 174.600 0.394 0.000 1.155 144 S CA -1.000 57.377 58.200 0.296 0.000 0.827 144 S CB 1.275 64.681 63.200 0.344 0.000 1.130 144 S HN 0.806 nan 8.310 nan 0.000 0.467 145 Q N 0.793 120.725 119.800 0.220 0.000 2.351 145 Q HA 0.572 4.924 4.340 0.021 0.000 0.273 145 Q C -2.686 173.197 176.000 -0.196 0.000 1.077 145 Q CA -2.663 53.053 55.803 -0.146 0.000 0.843 145 Q CB 1.871 30.426 28.738 -0.304 0.000 1.367 145 Q HN 0.538 nan 8.270 nan 0.000 0.449 146 P HA -0.073 nan 4.420 nan 0.000 0.269 146 P C -0.416 177.002 177.300 0.197 0.000 1.209 146 P CA 0.154 63.155 63.100 -0.165 0.000 0.776 146 P CB 0.900 32.487 31.700 -0.188 0.000 0.876 147 S N 3.198 119.043 115.700 0.240 0.000 2.576 147 S HA 0.283 4.765 4.470 0.021 0.000 0.276 147 S C -2.159 172.595 174.600 0.258 0.000 1.339 147 S CA -1.143 57.203 58.200 0.243 0.000 1.039 147 S CB -0.723 62.627 63.200 0.249 0.000 0.902 147 S HN 0.256 nan 8.310 nan 0.000 0.516 148 P HA 0.258 nan 4.420 nan 0.000 0.271 148 P C -2.286 174.965 177.300 -0.082 0.000 1.218 148 P CA -1.098 62.021 63.100 0.033 0.000 0.780 148 P CB 0.114 31.767 31.700 -0.079 0.000 0.901 149 P HA -0.010 nan 4.420 nan 0.000 0.275 149 P C -0.418 176.621 177.300 -0.436 0.000 1.266 149 P CA 0.007 62.705 63.100 -0.669 0.000 0.793 149 P CB 0.298 31.677 31.700 -0.535 0.000 1.074 150 S N -1.298 114.108 115.700 -0.489 0.000 3.641 150 S HA -0.133 4.349 4.470 0.021 0.000 0.346 150 S C 0.746 175.230 174.600 -0.194 0.000 1.074 150 S CA 0.600 58.637 58.200 -0.272 0.000 1.026 150 S CB -2.113 60.978 63.200 -0.182 0.000 0.908 150 S HN 0.495 nan 8.310 nan 0.000 0.479 151 L N -0.609 120.488 121.223 -0.210 0.000 2.731 151 L HA 0.392 4.744 4.340 0.021 0.000 0.240 151 L C 0.476 177.269 176.870 -0.129 0.000 1.120 151 L CA 0.244 55.004 54.840 -0.134 0.000 0.913 151 L CB 0.241 42.232 42.059 -0.113 0.000 1.213 151 L HN 0.366 nan 8.230 nan 0.000 0.515 152 I N 1.592 122.053 120.570 -0.182 0.000 2.304 152 I HA 0.233 4.415 4.170 0.021 0.000 0.291 152 I C -2.012 174.059 176.117 -0.075 0.000 1.018 152 I CA -1.824 59.341 61.300 -0.225 0.000 1.260 152 I CB 0.901 38.656 38.000 -0.408 0.000 1.390 152 I HN -0.201 nan 8.210 nan 0.000 0.475 153 P HA 0.132 nan 4.420 nan 0.000 0.268 153 P C 0.049 177.443 177.300 0.158 0.000 1.204 153 P CA -0.078 63.104 63.100 0.137 0.000 0.768 153 P CB 0.713 32.556 31.700 0.238 0.000 0.842 154 G N 3.011 111.887 108.800 0.127 0.000 2.489 154 G HA2 0.432 4.405 3.960 0.021 0.000 0.327 154 G HA3 0.432 4.405 3.960 0.021 0.000 0.327 154 G C -1.945 173.054 174.900 0.164 0.000 1.189 154 G CA -1.378 43.808 45.100 0.143 0.000 0.962 154 G HN 0.249 nan 8.290 nan 0.000 0.486 155 P HA 0.008 nan 4.420 nan 0.000 0.230 155 P C 1.347 178.747 177.300 0.166 0.000 1.158 155 P CA 0.997 64.212 63.100 0.191 0.000 0.769 155 P CB 0.386 32.218 31.700 0.220 0.000 0.807 156 G N -0.706 108.198 108.800 0.174 0.000 2.838 156 G HA2 -0.017 3.956 3.960 0.021 0.000 0.210 156 G HA3 -0.017 3.956 3.960 0.021 0.000 0.210 156 G C 0.655 175.622 174.900 0.112 0.000 1.153 156 G CA -0.229 44.973 45.100 0.169 0.000 0.778 156 G HN 0.313 nan 8.290 nan 0.000 0.539 157 N N 0.905 119.668 118.700 0.105 0.000 2.482 157 N HA 0.311 5.063 4.740 0.021 0.000 0.260 157 N C 0.540 176.088 175.510 0.064 0.000 1.236 157 N CA 0.184 53.282 53.050 0.080 0.000 0.938 157 N CB 0.693 39.232 38.487 0.085 0.000 1.128 157 N HN 0.204 nan 8.380 nan 0.000 0.448 158 T N -2.102 112.482 114.554 0.048 0.000 2.849 158 T HA 0.129 4.492 4.350 0.021 0.000 0.284 158 T C 1.475 176.200 174.700 0.043 0.000 1.004 158 T CA -0.933 61.188 62.100 0.034 0.000 1.021 158 T CB 0.944 69.826 68.868 0.024 0.000 1.013 158 T HN 0.117 nan 8.240 nan 0.000 0.527 159 V N 1.737 121.670 119.914 0.032 0.000 2.332 159 V HA -0.184 3.949 4.120 0.021 0.000 0.248 159 V C 2.999 179.123 176.094 0.049 0.000 1.055 159 V CA 2.495 64.820 62.300 0.041 0.000 1.038 159 V CB -1.463 30.374 31.823 0.023 0.000 0.651 159 V HN 1.100 nan 8.190 nan 0.000 0.450 160 T N 0.414 114.990 114.554 0.038 0.000 2.652 160 T HA -0.202 4.160 4.350 0.021 0.000 0.267 160 T C 2.107 176.835 174.700 0.047 0.000 1.039 160 T CA 1.757 63.880 62.100 0.039 0.000 1.153 160 T CB -0.522 68.363 68.868 0.027 0.000 0.863 160 T HN 0.589 nan 8.240 nan 0.000 0.428 161 A N 1.248 124.095 122.820 0.045 0.000 1.873 161 A HA -0.119 4.214 4.320 0.021 0.000 0.218 161 A C 2.317 179.941 177.584 0.067 0.000 1.193 161 A CA 1.653 53.719 52.037 0.049 0.000 0.629 161 A CB -0.936 18.092 19.000 0.047 0.000 0.826 161 A HN 0.544 nan 8.150 nan 0.000 0.447 162 I N -0.525 120.094 120.570 0.082 0.000 2.179 162 I HA -0.253 3.930 4.170 0.021 0.000 0.242 162 I C 2.418 178.606 176.117 0.119 0.000 1.088 162 I CA 1.171 62.537 61.300 0.110 0.000 1.357 162 I CB -0.339 37.731 38.000 0.117 0.000 1.051 162 I HN 0.304 nan 8.210 nan 0.000 0.409 163 L N 0.130 121.414 121.223 0.102 0.000 2.056 163 L HA -0.203 4.150 4.340 0.021 0.000 0.207 163 L C 2.150 179.081 176.870 0.102 0.000 1.078 163 L CA 1.195 56.099 54.840 0.108 0.000 0.749 163 L CB -0.699 41.414 42.059 0.090 0.000 0.901 163 L HN 0.235 nan 8.230 nan 0.000 0.433 164 D N -0.185 120.262 120.400 0.078 0.000 2.097 164 D HA -0.198 4.455 4.640 0.021 0.000 0.195 164 D C 2.200 178.542 176.300 0.070 0.000 0.989 164 D CA 1.012 55.049 54.000 0.062 0.000 0.827 164 D CB -0.117 40.707 40.800 0.041 0.000 0.966 164 D HN 0.041 nan 8.370 nan 0.000 0.456 165 R N 0.232 120.780 120.500 0.080 0.000 2.073 165 R HA -0.034 4.319 4.340 0.021 0.000 0.234 165 R C 2.035 178.422 176.300 0.144 0.000 1.134 165 R CA 1.231 57.382 56.100 0.086 0.000 0.952 165 R CB -0.367 29.984 30.300 0.085 0.000 0.850 165 R HN 0.081 nan 8.270 nan 0.000 0.433 166 M N -0.726 118.993 119.600 0.198 0.000 2.254 166 M HA 0.081 4.574 4.480 0.021 0.000 0.265 166 M C 2.169 178.650 176.300 0.301 0.000 1.066 166 M CA 1.623 57.114 55.300 0.318 0.000 1.123 166 M CB -1.165 31.615 32.600 0.300 0.000 1.388 166 M HN 0.411 nan 8.290 nan 0.000 0.425 167 G N 0.295 109.208 108.800 0.189 0.000 2.402 167 G HA2 -0.264 3.709 3.960 0.021 0.000 0.216 167 G HA3 -0.264 3.709 3.960 0.021 0.000 0.216 167 G C 1.191 176.139 174.900 0.080 0.000 1.162 167 G CA 1.327 46.507 45.100 0.133 0.000 0.777 167 G HN 0.465 nan 8.290 nan 0.000 0.539 168 D N 1.103 121.541 120.400 0.063 0.000 2.104 168 D HA -0.042 4.610 4.640 0.021 0.000 0.194 168 D C 2.604 178.907 176.300 0.004 0.000 0.994 168 D CA 1.599 55.605 54.000 0.010 0.000 0.830 168 D CB -0.430 40.364 40.800 -0.011 0.000 0.959 168 D HN 0.236 nan 8.370 nan 0.000 0.452 169 A N -1.133 121.735 122.820 0.081 0.000 2.125 169 A HA 0.290 4.623 4.320 0.021 0.000 0.219 169 A C 1.952 179.555 177.584 0.033 0.000 1.156 169 A CA 1.676 53.806 52.037 0.154 0.000 0.671 169 A CB -0.483 18.701 19.000 0.307 0.000 0.794 169 A HN 0.670 nan 8.150 nan 0.000 0.459 170 G N -3.329 105.424 108.800 -0.080 0.000 2.198 170 G HA2 -0.084 3.888 3.960 0.021 0.000 0.156 170 G HA3 -0.084 3.888 3.960 0.021 0.000 0.156 170 G C -0.169 174.516 174.900 -0.358 0.000 1.012 170 G CA -0.221 44.739 45.100 -0.233 0.000 0.692 170 G HN 0.269 nan 8.290 nan 0.000 0.492 171 F N 2.508 122.520 119.950 0.103 0.000 2.443 171 F HA 0.700 5.234 4.527 0.010 0.000 0.335 171 F C 1.062 176.908 175.800 0.077 0.000 1.104 171 F CA -0.420 57.633 58.000 0.088 0.000 1.013 171 F CB 1.834 40.897 39.000 0.104 0.000 1.136 171 F HN 0.205 nan 8.300 nan 0.000 0.470 172 S N 2.179 118.036 115.700 0.262 0.000 2.669 172 S HA 0.408 4.891 4.470 0.021 0.000 0.270 172 S C -2.118 172.583 174.600 0.168 0.000 1.225 172 S CA -1.162 57.139 58.200 0.168 0.000 0.991 172 S CB 1.496 64.768 63.200 0.120 0.000 0.987 172 S HN 0.350 nan 8.310 nan 0.000 0.552 173 P HA -0.087 nan 4.420 nan 0.000 0.215 173 P C 0.609 177.982 177.300 0.123 0.000 1.157 173 P CA 1.355 64.528 63.100 0.122 0.000 0.874 173 P CB -0.108 31.652 31.700 0.100 0.000 0.790 174 D N -0.852 119.611 120.400 0.106 0.000 2.144 174 D HA -0.149 4.503 4.640 0.021 0.000 0.199 174 D C 1.850 178.203 176.300 0.087 0.000 0.984 174 D CA 1.033 55.087 54.000 0.090 0.000 0.834 174 D CB -0.431 40.409 40.800 0.067 0.000 0.955 174 D HN 0.324 nan 8.370 nan 0.000 0.465 175 E N -0.271 119.997 120.200 0.113 0.000 2.208 175 E HA -0.078 4.284 4.350 0.021 0.000 0.193 175 E C 2.133 178.744 176.600 0.018 0.000 0.988 175 E CA 0.295 56.760 56.400 0.108 0.000 0.828 175 E CB 0.250 30.099 29.700 0.248 0.000 0.763 175 E HN 0.128 nan 8.360 nan 0.000 0.478 176 V N 0.937 120.882 119.914 0.051 0.000 2.358 176 V HA -0.225 3.908 4.120 0.021 0.000 0.246 176 V C 2.319 178.430 176.094 0.028 0.000 1.047 176 V CA 1.251 63.550 62.300 -0.002 0.000 1.035 176 V CB -0.285 31.588 31.823 0.084 0.000 0.658 176 V HN 0.131 nan 8.190 nan 0.000 0.452 177 V N 0.336 120.318 119.914 0.113 0.000 2.295 177 V HA -0.261 3.871 4.120 0.021 0.000 0.246 177 V C 2.307 178.455 176.094 0.090 0.000 1.049 177 V CA 2.227 64.624 62.300 0.163 0.000 1.024 177 V CB -0.751 31.189 31.823 0.195 0.000 0.648 177 V HN 0.565 nan 8.190 nan 0.000 0.447 178 D N 0.113 120.548 120.400 0.058 0.000 2.104 178 D HA -0.146 4.506 4.640 0.021 0.000 0.194 178 D C 2.092 178.487 176.300 0.157 0.000 0.994 178 D CA 1.017 55.072 54.000 0.091 0.000 0.830 178 D CB -0.321 40.521 40.800 0.070 0.000 0.959 178 D HN 0.196 nan 8.370 nan 0.000 0.452 179 L N 0.446 121.677 121.223 0.014 0.000 2.131 179 L HA -0.076 4.276 4.340 0.021 0.000 0.210 179 L C 2.261 179.106 176.870 -0.042 0.000 1.092 179 L CA 0.874 55.691 54.840 -0.039 0.000 0.759 179 L CB -1.011 40.850 42.059 -0.330 0.000 0.903 179 L HN 0.137 nan 8.230 nan 0.000 0.435 180 L N -0.511 120.621 121.223 -0.151 0.000 2.622 180 L HA -0.075 4.278 4.340 0.021 0.000 0.233 180 L C 2.335 178.916 176.870 -0.483 0.000 1.156 180 L CA 0.250 54.861 54.840 -0.383 0.000 0.866 180 L CB -0.428 41.466 42.059 -0.274 0.000 0.980 180 L HN 0.184 nan 8.230 nan 0.000 0.448 181 A N -0.041 122.675 122.820 -0.174 0.000 2.172 181 A HA -0.082 4.250 4.320 0.021 0.000 0.216 181 A C 2.474 179.817 177.584 -0.401 0.000 1.154 181 A CA 1.269 53.144 52.037 -0.270 0.000 0.701 181 A CB -0.328 18.632 19.000 -0.065 0.000 0.789 181 A HN 0.412 nan 8.150 nan 0.000 0.465 182 A N -0.989 121.657 122.820 -0.290 0.000 2.015 182 A HA -0.164 4.168 4.320 0.021 0.000 0.219 182 A C 1.713 179.171 177.584 -0.210 0.000 1.163 182 A CA 1.279 53.224 52.037 -0.155 0.000 0.646 182 A CB -0.947 18.056 19.000 0.006 0.000 0.806 182 A HN 0.763 nan 8.150 nan 0.000 0.448 183 H N -1.174 117.474 119.070 -0.704 0.000 2.563 183 H HA 0.021 4.593 4.556 0.028 0.000 0.272 183 H C 2.003 176.889 175.328 -0.736 0.000 1.005 183 H CA 0.419 55.938 56.048 -0.882 0.000 1.171 183 H CB 0.266 29.079 29.762 -1.582 0.000 1.351 183 H HN 0.554 nan 8.280 nan 0.000 0.602 184 S N 0.442 115.873 115.700 -0.449 0.000 2.489 184 S HA 0.040 4.522 4.470 0.021 0.000 0.228 184 S C 0.832 175.356 174.600 -0.128 0.000 0.995 184 S CA 0.289 58.339 58.200 -0.251 0.000 0.934 184 S CB 0.203 63.171 63.200 -0.387 0.000 0.771 184 S HN 0.304 nan 8.310 nan 0.000 0.522 185 L N 1.698 122.855 121.223 -0.109 0.000 2.637 185 L HA 0.662 5.014 4.340 0.021 0.000 0.241 185 L C -0.359 176.450 176.870 -0.102 0.000 1.398 185 L CA -0.521 54.279 54.840 -0.067 0.000 0.895 185 L CB 0.794 42.841 42.059 -0.020 0.000 1.183 185 L HN 0.190 nan 8.230 nan 0.000 0.497 186 A N 0.485 123.224 122.820 -0.135 0.000 2.602 186 A HA 0.942 5.274 4.320 0.021 0.000 0.290 186 A C -0.598 176.875 177.584 -0.185 0.000 1.114 186 A CA -0.191 51.737 52.037 -0.182 0.000 0.683 186 A CB 2.186 21.016 19.000 -0.283 0.000 1.281 186 A HN 0.295 nan 8.150 nan 0.000 0.416 187 S N -0.643 114.921 115.700 -0.227 0.000 2.672 187 S HA 0.730 5.212 4.470 0.021 0.000 0.271 187 S C -1.382 173.019 174.600 -0.332 0.000 1.171 187 S CA -0.401 57.652 58.200 -0.246 0.000 0.817 187 S CB 1.461 64.518 63.200 -0.238 0.000 1.150 187 S HN 1.868 nan 8.310 nan 0.000 0.478 188 Q N -0.332 119.215 119.800 -0.421 0.000 2.375 188 Q HA 0.723 5.076 4.340 0.021 0.000 0.271 188 Q C -0.496 175.238 176.000 -0.443 0.000 1.074 188 Q CA -0.653 54.858 55.803 -0.487 0.000 0.808 188 Q CB 1.681 29.910 28.738 -0.849 0.000 1.327 188 Q HN 0.749 nan 8.270 nan 0.000 0.441 189 E N 1.547 121.559 120.200 -0.313 0.000 2.414 189 E HA 0.183 4.545 4.350 0.021 0.000 0.208 189 E C 0.812 177.437 176.600 0.042 0.000 0.820 189 E CA 0.492 56.776 56.400 -0.192 0.000 1.143 189 E CB 0.794 30.422 29.700 -0.119 0.000 1.150 189 E HN 0.844 nan 8.360 nan 0.000 0.540 190 G N 0.699 109.487 108.800 -0.020 0.000 3.044 190 G HA2 0.095 4.068 3.960 0.021 0.000 0.223 190 G HA3 0.095 4.068 3.960 0.021 0.000 0.223 190 G C 1.434 176.344 174.900 0.016 0.000 1.123 190 G CA -0.178 44.939 45.100 0.028 0.000 0.765 190 G HN -0.037 nan 8.290 nan 0.000 0.546 191 L N -0.200 120.992 121.223 -0.052 0.000 2.131 191 L HA 0.177 4.530 4.340 0.021 0.000 0.206 191 L C 0.764 177.715 176.870 0.136 0.000 1.087 191 L CA 0.632 55.493 54.840 0.036 0.000 0.767 191 L CB 0.151 42.188 42.059 -0.037 0.000 0.917 191 L HN 0.135 nan 8.230 nan 0.000 0.441 192 N N -0.757 117.997 118.700 0.091 0.000 2.710 192 N HA 0.025 4.778 4.740 0.021 0.000 0.244 192 N C 0.767 176.352 175.510 0.125 0.000 1.321 192 N CA 0.229 53.383 53.050 0.174 0.000 0.758 192 N CB 0.990 39.677 38.487 0.334 0.000 1.284 192 N HN -0.010 nan 8.380 nan 0.000 0.530 193 S N 0.562 116.333 115.700 0.118 0.000 2.440 193 S HA -0.172 4.311 4.470 0.021 0.000 0.240 193 S C 1.919 176.604 174.600 0.141 0.000 1.014 193 S CA 1.054 59.339 58.200 0.142 0.000 0.980 193 S CB -0.092 63.168 63.200 0.100 0.000 0.775 193 S HN 0.455 nan 8.310 nan 0.000 0.499 194 A N 2.510 125.401 122.820 0.118 0.000 1.902 194 A HA 0.140 4.472 4.320 0.021 0.000 0.217 194 A C 1.785 179.444 177.584 0.124 0.000 1.181 194 A CA 1.282 53.381 52.037 0.103 0.000 0.623 194 A CB -0.758 18.297 19.000 0.092 0.000 0.818 194 A HN 0.988 nan 8.150 nan 0.000 0.443 195 I N -4.257 116.399 120.570 0.143 0.000 2.802 195 I HA 0.466 4.648 4.170 0.021 0.000 0.307 195 I C -0.167 176.030 176.117 0.134 0.000 1.232 195 I CA -0.991 60.393 61.300 0.140 0.000 1.060 195 I CB -0.150 37.935 38.000 0.141 0.000 1.866 195 I HN 0.116 nan 8.210 nan 0.000 0.568 196 F N 4.732 124.687 119.950 0.009 0.000 2.612 196 F HA 0.146 4.687 4.527 0.023 0.000 0.389 196 F C 1.415 177.200 175.800 -0.024 0.000 1.055 196 F CA 0.568 58.557 58.000 -0.018 0.000 1.232 196 F CB 0.217 39.211 39.000 -0.010 0.000 1.044 196 F HN 0.548 nan 8.300 nan 0.000 0.560 197 R N 1.837 121.908 120.500 -0.716 0.000 3.878 197 R HA -0.184 4.169 4.340 0.021 0.000 0.330 197 R C -0.143 176.011 176.300 -0.244 0.000 1.186 197 R CA 0.646 56.405 56.100 -0.569 0.000 0.885 197 R CB -2.378 27.558 30.300 -0.607 0.000 1.377 197 R HN 0.741 nan 8.270 nan 0.000 0.523 198 S N 0.663 116.271 115.700 -0.153 0.000 2.515 198 S HA 0.315 4.797 4.470 0.021 0.000 0.285 198 S C -1.953 172.623 174.600 -0.041 0.000 1.265 198 S CA -1.147 57.038 58.200 -0.024 0.000 1.079 198 S CB 1.043 64.300 63.200 0.096 0.000 0.877 198 S HN -0.056 nan 8.310 nan 0.000 0.493 199 P HA 0.118 nan 4.420 nan 0.000 0.270 199 P C 0.350 177.674 177.300 0.040 0.000 1.223 199 P CA -0.497 62.599 63.100 -0.007 0.000 0.785 199 P CB 0.374 32.091 31.700 0.028 0.000 0.923 200 L N 0.419 121.654 121.223 0.020 0.000 2.477 200 L HA 0.217 4.570 4.340 0.021 0.000 0.220 200 L C 0.692 177.660 176.870 0.163 0.000 1.106 200 L CA 1.420 56.317 54.840 0.095 0.000 0.851 200 L CB -0.898 41.160 42.059 -0.002 0.000 0.994 200 L HN 0.472 nan 8.230 nan 0.000 0.462 201 D N -3.823 116.650 120.400 0.123 0.000 2.599 201 D HA 0.074 4.727 4.640 0.021 0.000 0.252 201 D C 0.665 177.053 176.300 0.147 0.000 1.232 201 D CA 0.181 54.272 54.000 0.152 0.000 0.819 201 D CB 0.647 41.553 40.800 0.177 0.000 1.401 201 D HN -0.138 nan 8.370 nan 0.000 0.429 202 S N -0.458 115.367 115.700 0.208 0.000 2.500 202 S HA -0.039 4.444 4.470 0.021 0.000 0.239 202 S C 0.873 175.521 174.600 0.080 0.000 0.989 202 S CA 1.149 59.456 58.200 0.177 0.000 0.951 202 S CB -1.016 62.281 63.200 0.162 0.000 0.759 202 S HN 0.806 nan 8.310 nan 0.000 0.523 203 T N -1.468 113.119 114.554 0.056 0.000 3.504 203 T HA 0.424 4.787 4.350 0.021 0.000 0.286 203 T C -2.298 172.402 174.700 -0.000 0.000 1.530 203 T CA -1.417 60.694 62.100 0.018 0.000 1.652 203 T CB 1.438 70.310 68.868 0.006 0.000 0.895 203 T HN 0.058 nan 8.240 nan 0.000 0.674 204 P HA -0.013 nan 4.420 nan 0.000 0.239 204 P C 0.528 177.806 177.300 -0.037 0.000 1.184 204 P CA 0.643 63.724 63.100 -0.031 0.000 0.760 204 P CB 0.221 31.897 31.700 -0.040 0.000 0.884 205 Q N -0.710 119.074 119.800 -0.026 0.000 2.139 205 Q HA 0.245 4.597 4.340 0.021 0.000 0.219 205 Q C -0.599 175.391 176.000 -0.018 0.000 0.805 205 Q CA -0.014 55.770 55.803 -0.032 0.000 1.024 205 Q CB 1.496 30.213 28.738 -0.034 0.000 1.163 205 Q HN 0.032 nan 8.270 nan 0.000 0.485 206 V N 1.201 121.112 119.914 -0.004 0.000 2.524 206 V HA 0.233 4.365 4.120 0.021 0.000 0.297 206 V C -0.995 175.116 176.094 0.028 0.000 1.035 206 V CA -0.812 61.496 62.300 0.013 0.000 0.867 206 V CB 1.443 33.265 31.823 -0.002 0.000 1.004 206 V HN 0.201 nan 8.190 nan 0.000 0.426 207 F N 6.761 126.656 119.950 -0.092 0.000 2.494 207 F HA 0.483 5.006 4.527 -0.008 0.000 0.351 207 F C 0.238 175.987 175.800 -0.085 0.000 1.205 207 F CA -0.187 57.739 58.000 -0.122 0.000 1.125 207 F CB -0.243 38.666 39.000 -0.152 0.000 1.268 207 F HN 0.762 nan 8.300 nan 0.000 0.593 208 D N 0.715 120.856 120.400 -0.432 0.000 2.652 208 D HA 0.192 4.845 4.640 0.021 0.000 0.285 208 D C 0.494 176.623 176.300 -0.284 0.000 1.173 208 D CA -0.287 53.528 54.000 -0.308 0.000 0.981 208 D CB 0.559 41.286 40.800 -0.121 0.000 1.440 208 D HN 0.116 nan 8.370 nan 0.000 0.485 209 T N -2.817 111.656 114.554 -0.135 0.000 3.160 209 T HA -0.081 4.282 4.350 0.021 0.000 0.257 209 T C 1.134 175.865 174.700 0.052 0.000 1.147 209 T CA 0.422 62.519 62.100 -0.004 0.000 1.064 209 T CB -0.174 68.678 68.868 -0.027 0.000 0.949 209 T HN 0.206 nan 8.240 nan 0.000 0.526 210 Q N 0.684 120.494 119.800 0.017 0.000 2.112 210 Q HA -0.087 4.266 4.340 0.021 0.000 0.206 210 Q C 1.747 177.793 176.000 0.076 0.000 0.987 210 Q CA 1.342 57.180 55.803 0.059 0.000 0.858 210 Q CB -0.831 27.944 28.738 0.061 0.000 0.905 210 Q HN 0.700 nan 8.270 nan 0.000 0.420 211 F N 0.686 120.569 119.950 -0.112 0.000 2.065 211 F HA -0.309 4.222 4.527 0.007 0.000 0.298 211 F C 1.888 177.620 175.800 -0.114 0.000 1.112 211 F CA 1.548 59.445 58.000 -0.173 0.000 1.212 211 F CB -0.696 38.071 39.000 -0.389 0.000 0.975 211 F HN 0.032 nan 8.300 nan 0.000 0.476 212 Y N 0.224 120.304 120.300 -0.367 0.000 2.242 212 Y HA -0.160 4.414 4.550 0.040 0.000 0.291 212 Y C 2.501 178.389 175.900 -0.020 0.000 1.137 212 Y CA 1.706 59.563 58.100 -0.404 0.000 1.181 212 Y CB -0.778 37.389 38.460 -0.490 0.000 0.989 212 Y HN 0.100 nan 8.280 nan 0.000 0.527 213 I N 0.091 120.745 120.570 0.140 0.000 2.113 213 I HA -0.291 3.891 4.170 0.021 0.000 0.238 213 I C 2.095 178.285 176.117 0.122 0.000 1.070 213 I CA 1.704 63.099 61.300 0.159 0.000 1.332 213 I CB -0.439 37.639 38.000 0.130 0.000 1.044 213 I HN 0.231 nan 8.210 nan 0.000 0.402 214 E N 0.257 120.502 120.200 0.075 0.000 2.204 214 E HA -0.202 4.160 4.350 0.021 0.000 0.195 214 E C 2.020 178.594 176.600 -0.042 0.000 0.990 214 E CA 1.833 58.260 56.400 0.044 0.000 0.821 214 E CB -0.215 29.529 29.700 0.073 0.000 0.750 214 E HN 0.629 nan 8.360 nan 0.000 0.477 215 T N -0.801 113.709 114.554 -0.074 0.000 2.995 215 T HA -0.013 4.350 4.350 0.021 0.000 0.269 215 T C 1.761 176.410 174.700 -0.085 0.000 1.091 215 T CA 0.440 62.476 62.100 -0.106 0.000 1.128 215 T CB -0.053 68.718 68.868 -0.161 0.000 0.891 215 T HN 0.075 nan 8.240 nan 0.000 0.492 216 L N 0.054 121.281 121.223 0.008 0.000 2.591 216 L HA 0.387 4.739 4.340 0.021 0.000 0.228 216 L C 0.689 177.548 176.870 -0.018 0.000 1.133 216 L CA -0.111 54.729 54.840 0.000 0.000 0.880 216 L CB -0.125 42.013 42.059 0.132 0.000 1.033 216 L HN 0.255 nan 8.230 nan 0.000 0.450 217 L N 0.269 121.482 121.223 -0.018 0.000 2.453 217 L HA 0.110 4.462 4.340 0.021 0.000 0.261 217 L C 0.570 177.407 176.870 -0.056 0.000 1.179 217 L CA -0.259 54.568 54.840 -0.022 0.000 0.813 217 L CB 0.453 42.517 42.059 0.009 0.000 1.110 217 L HN 0.003 nan 8.230 nan 0.000 0.466 218 K N 1.042 121.413 120.400 -0.050 0.000 2.451 218 K HA 0.121 4.453 4.320 0.021 0.000 0.280 218 K C 0.292 176.850 176.600 -0.070 0.000 1.020 218 K CA -0.156 56.095 56.287 -0.060 0.000 1.008 218 K CB 0.411 32.882 32.500 -0.048 0.000 0.917 218 K HN 0.750 nan 8.250 nan 0.000 0.478 219 G N 1.359 110.106 108.800 -0.087 0.000 2.360 219 G HA2 0.121 4.093 3.960 0.021 0.000 0.279 219 G HA3 0.121 4.093 3.960 0.021 0.000 0.279 219 G C 0.729 175.582 174.900 -0.079 0.000 1.189 219 G CA -0.318 44.721 45.100 -0.102 0.000 0.941 219 G HN 0.739 nan 8.290 nan 0.000 0.445 220 T N -1.279 113.232 114.554 -0.071 0.000 2.986 220 T HA 0.239 4.601 4.350 0.021 0.000 0.264 220 T C 0.725 175.400 174.700 -0.042 0.000 0.964 220 T CA 0.148 62.221 62.100 -0.045 0.000 0.895 220 T CB 0.623 69.479 68.868 -0.020 0.000 1.163 220 T HN 0.348 nan 8.240 nan 0.000 0.517 221 T N 2.210 116.727 114.554 -0.062 0.000 2.841 221 T HA 0.545 4.907 4.350 0.021 0.000 0.283 221 T C -1.260 173.396 174.700 -0.074 0.000 1.000 221 T CA -0.621 61.449 62.100 -0.050 0.000 0.977 221 T CB 2.384 71.236 68.868 -0.027 0.000 0.979 221 T HN 0.287 nan 8.240 nan 0.000 0.446 222 Q N 3.772 123.542 119.800 -0.050 0.000 2.431 222 Q HA 0.270 4.622 4.340 0.021 0.000 0.249 222 Q C -1.592 174.395 176.000 -0.023 0.000 1.025 222 Q CA -2.309 53.461 55.803 -0.054 0.000 0.835 222 Q CB 1.199 29.914 28.738 -0.038 0.000 1.207 222 Q HN 0.336 nan 8.270 nan 0.000 0.490 223 P HA -0.012 nan 4.420 nan 0.000 0.221 223 P C 0.294 177.623 177.300 0.048 0.000 1.150 223 P CA 0.593 63.708 63.100 0.024 0.000 0.800 223 P CB 0.423 32.146 31.700 0.038 0.000 0.787 224 G N -0.249 108.580 108.800 0.048 0.000 2.644 224 G HA2 0.416 4.388 3.960 0.021 0.000 0.307 224 G HA3 0.416 4.388 3.960 0.021 0.000 0.307 224 G C -2.114 172.813 174.900 0.045 0.000 1.250 224 G CA -1.463 43.675 45.100 0.063 0.000 0.996 224 G HN -0.244 nan 8.290 nan 0.000 0.489 225 P HA -0.082 nan 4.420 nan 0.000 0.217 225 P C 0.729 178.049 177.300 0.033 0.000 1.148 225 P CA 1.832 64.955 63.100 0.038 0.000 0.834 225 P CB 0.196 31.921 31.700 0.042 0.000 0.783 226 S N -3.121 112.603 115.700 0.041 0.000 2.638 226 S HA 0.481 4.964 4.470 0.021 0.000 0.274 226 S C -1.257 173.363 174.600 0.033 0.000 1.157 226 S CA -1.020 57.200 58.200 0.034 0.000 0.826 226 S CB 0.780 64.006 63.200 0.044 0.000 1.139 226 S HN -0.172 nan 8.310 nan 0.000 0.474 227 L N 2.749 123.980 121.223 0.014 0.000 2.268 227 L HA 0.593 4.945 4.340 0.021 0.000 0.289 227 L C 1.100 177.991 176.870 0.034 0.000 1.064 227 L CA 0.479 55.312 54.840 -0.011 0.000 0.824 227 L CB 0.100 42.130 42.059 -0.049 0.000 1.202 227 L HN 1.084 nan 8.230 nan 0.000 0.433 228 G N 2.886 111.738 108.800 0.087 0.000 2.760 228 G HA2 -0.187 3.785 3.960 0.021 0.000 0.236 228 G HA3 -0.187 3.785 3.960 0.021 0.000 0.236 228 G C 0.705 175.711 174.900 0.177 0.000 1.243 228 G CA 0.011 45.221 45.100 0.184 0.000 0.850 228 G HN 0.697 nan 8.290 nan 0.000 0.595 229 F N 1.605 121.606 119.950 0.085 0.000 2.065 229 F HA -0.093 4.445 4.527 0.019 0.000 0.298 229 F C 2.418 178.258 175.800 0.066 0.000 1.112 229 F CA 2.441 60.480 58.000 0.065 0.000 1.212 229 F CB 0.093 39.133 39.000 0.067 0.000 0.975 229 F HN 0.403 nan 8.300 nan 0.000 0.476 230 A N -0.281 122.710 122.820 0.285 0.000 2.842 230 A HA 0.254 4.586 4.320 0.021 0.000 0.298 230 A C 0.050 177.724 177.584 0.151 0.000 1.293 230 A CA -0.305 51.840 52.037 0.180 0.000 0.959 230 A CB -0.625 18.546 19.000 0.284 0.000 1.119 230 A HN 0.440 nan 8.150 nan 0.000 0.564 231 E N 0.634 120.859 120.200 0.042 0.000 2.227 231 E HA 0.512 4.874 4.350 0.021 0.000 0.268 231 E C -0.781 175.684 176.600 -0.225 0.000 0.907 231 E CA -0.476 55.809 56.400 -0.191 0.000 0.786 231 E CB 1.217 30.737 29.700 -0.300 0.000 1.191 231 E HN 0.450 nan 8.360 nan 0.000 0.411 232 E N 2.556 122.573 120.200 -0.305 0.000 2.378 232 E HA 0.333 4.696 4.350 0.021 0.000 0.265 232 E C -0.495 175.954 176.600 -0.253 0.000 0.932 232 E CA -1.067 55.200 56.400 -0.222 0.000 0.795 232 E CB 1.630 31.229 29.700 -0.169 0.000 1.296 232 E HN 0.473 nan 8.360 nan 0.000 0.438 233 L N 1.816 122.930 121.223 -0.182 0.000 2.490 233 L HA 0.031 4.383 4.340 0.021 0.000 0.274 233 L C 0.840 177.597 176.870 -0.188 0.000 1.201 233 L CA 0.197 54.937 54.840 -0.166 0.000 0.869 233 L CB 0.094 42.082 42.059 -0.118 0.000 1.123 233 L HN 0.580 nan 8.230 nan 0.000 0.484 234 S N 3.550 119.129 115.700 -0.201 0.000 2.745 234 S HA 0.531 5.013 4.470 0.021 0.000 0.292 234 S C -1.904 172.553 174.600 -0.240 0.000 1.127 234 S CA -1.160 56.892 58.200 -0.247 0.000 1.007 234 S CB 1.755 64.783 63.200 -0.287 0.000 1.165 234 S HN 0.504 nan 8.310 nan 0.000 0.544 235 P HA 0.235 nan 4.420 nan 0.000 0.230 235 P C -0.284 176.972 177.300 -0.073 0.000 1.168 235 P CA 0.492 63.439 63.100 -0.255 0.000 0.793 235 P CB -0.266 31.265 31.700 -0.282 0.000 0.851 236 F N -3.830 116.116 119.950 -0.008 0.000 2.713 236 F HA 0.678 5.217 4.527 0.019 0.000 0.311 236 F C -3.200 172.602 175.800 0.004 0.000 1.141 236 F CA -3.409 54.590 58.000 -0.002 0.000 0.939 236 F CB -0.439 38.562 39.000 0.002 0.000 1.325 236 F HN -0.449 nan 8.300 nan 0.000 0.453 237 P HA 0.265 nan 4.420 nan 0.000 0.266 237 P C 0.750 178.159 177.300 0.181 0.000 1.195 237 P CA 1.997 65.187 63.100 0.150 0.000 0.768 237 P CB 0.783 32.553 31.700 0.117 0.000 0.838 238 G N 1.310 110.181 108.800 0.118 0.000 2.284 238 G HA2 -0.280 3.692 3.960 0.021 0.000 0.247 238 G HA3 -0.280 3.692 3.960 0.021 0.000 0.247 238 G C 0.211 175.178 174.900 0.112 0.000 1.012 238 G CA 0.166 45.338 45.100 0.119 0.000 0.618 238 G HN 0.641 nan 8.290 nan 0.000 0.521 239 E N 0.013 120.256 120.200 0.072 0.000 2.227 239 E HA 0.599 4.962 4.350 0.021 0.000 0.282 239 E C -0.832 175.773 176.600 0.008 0.000 1.015 239 E CA -1.062 55.337 56.400 -0.001 0.000 0.823 239 E CB 0.416 29.967 29.700 -0.249 0.000 1.081 239 E HN 0.197 nan 8.360 nan 0.000 0.396 240 F N 4.130 124.038 119.950 -0.071 0.000 2.421 240 F HA 0.401 4.939 4.527 0.018 0.000 0.337 240 F C -0.379 175.392 175.800 -0.048 0.000 1.105 240 F CA -0.746 57.222 58.000 -0.055 0.000 1.049 240 F CB 1.033 40.008 39.000 -0.043 0.000 1.139 240 F HN 0.395 nan 8.300 nan 0.000 0.479 241 R N 7.783 128.019 120.500 -0.440 0.000 2.360 241 R HA 0.389 4.741 4.340 0.021 0.000 0.318 241 R C -1.024 175.132 176.300 -0.241 0.000 0.950 241 R CA -0.734 55.246 56.100 -0.201 0.000 0.837 241 R CB 1.181 31.351 30.300 -0.216 0.000 1.165 241 R HN 0.918 nan 8.270 nan 0.000 0.458 242 M N 4.364 124.058 119.600 0.156 0.000 2.217 242 M HA 0.126 4.618 4.480 0.021 0.000 0.354 242 M C 1.389 177.757 176.300 0.114 0.000 1.225 242 M CA 0.183 55.643 55.300 0.267 0.000 1.137 242 M CB 1.021 33.844 32.600 0.372 0.000 1.576 242 M HN 0.748 nan 8.290 nan 0.000 0.461 243 R N 1.443 121.992 120.500 0.082 0.000 2.091 243 R HA -0.161 4.191 4.340 0.021 0.000 0.238 243 R C 1.836 178.158 176.300 0.036 0.000 1.136 243 R CA 2.519 58.632 56.100 0.022 0.000 0.959 243 R CB -0.132 30.176 30.300 0.012 0.000 0.856 243 R HN 0.933 nan 8.270 nan 0.000 0.437 244 S N 0.086 115.846 115.700 0.100 0.000 2.383 244 S HA -0.112 4.370 4.470 0.021 0.000 0.227 244 S C 1.381 176.035 174.600 0.090 0.000 1.026 244 S CA 1.261 59.522 58.200 0.102 0.000 0.981 244 S CB -0.182 63.112 63.200 0.158 0.000 0.818 244 S HN 0.318 nan 8.310 nan 0.000 0.472 245 D N 2.426 122.924 120.400 0.164 0.000 2.117 245 D HA 0.127 4.780 4.640 0.021 0.000 0.198 245 D C 2.307 178.510 176.300 -0.160 0.000 0.982 245 D CA 1.409 55.522 54.000 0.188 0.000 0.828 245 D CB -0.717 40.360 40.800 0.461 0.000 0.967 245 D HN 0.510 nan 8.370 nan 0.000 0.464 246 A N 0.506 123.259 122.820 -0.112 0.000 1.933 246 A HA -0.124 4.208 4.320 0.021 0.000 0.218 246 A C 2.354 179.785 177.584 -0.255 0.000 1.175 246 A CA 0.997 52.913 52.037 -0.202 0.000 0.628 246 A CB -0.683 18.237 19.000 -0.133 0.000 0.814 246 A HN 0.214 nan 8.150 nan 0.000 0.444 247 L N -1.016 120.098 121.223 -0.182 0.000 2.095 247 L HA -0.062 4.290 4.340 0.021 0.000 0.204 247 L C 2.474 179.214 176.870 -0.216 0.000 1.080 247 L CA 0.678 55.422 54.840 -0.159 0.000 0.759 247 L CB -0.461 41.550 42.059 -0.079 0.000 0.914 247 L HN 0.327 nan 8.230 nan 0.000 0.439 248 L N -0.190 120.883 121.223 -0.251 0.000 2.131 248 L HA -0.180 4.173 4.340 0.021 0.000 0.210 248 L C 2.819 179.348 176.870 -0.569 0.000 1.092 248 L CA 1.052 55.740 54.840 -0.253 0.000 0.759 248 L CB -0.632 41.397 42.059 -0.050 0.000 0.903 248 L HN 0.244 nan 8.230 nan 0.000 0.435 249 A N 0.104 122.226 122.820 -1.164 0.000 1.969 249 A HA -0.151 4.182 4.320 0.021 0.000 0.218 249 A C 2.294 179.524 177.584 -0.591 0.000 1.169 249 A CA 1.342 52.468 52.037 -1.520 0.000 0.635 249 A CB -0.287 17.728 19.000 -1.641 0.000 0.810 249 A HN 0.373 nan 8.150 nan 0.000 0.445 250 R N -0.613 119.655 120.500 -0.388 0.000 2.308 250 R HA 0.104 4.457 4.340 0.021 0.000 0.202 250 R C -0.020 176.206 176.300 -0.122 0.000 0.898 250 R CA -0.028 55.950 56.100 -0.204 0.000 1.046 250 R CB 0.199 30.393 30.300 -0.176 0.000 1.026 250 R HN 0.436 nan 8.270 nan 0.000 0.512 251 D N 0.853 121.183 120.400 -0.117 0.000 2.389 251 D HA -0.046 4.607 4.640 0.021 0.000 0.247 251 D C 0.990 177.278 176.300 -0.021 0.000 1.128 251 D CA 0.187 54.154 54.000 -0.055 0.000 0.884 251 D CB 1.301 42.077 40.800 -0.039 0.000 1.194 251 D HN 0.108 nan 8.370 nan 0.000 0.441 252 S N 4.201 119.895 115.700 -0.009 0.000 2.420 252 S HA -0.213 4.269 4.470 0.021 0.000 0.237 252 S C 1.585 176.199 174.600 0.023 0.000 1.023 252 S CA 0.863 59.067 58.200 0.007 0.000 0.991 252 S CB -0.059 63.144 63.200 0.005 0.000 0.792 252 S HN 0.561 nan 8.310 nan 0.000 0.488 253 R N 0.823 121.340 120.500 0.027 0.000 2.193 253 R HA 0.068 4.420 4.340 0.021 0.000 0.213 253 R C 1.884 178.223 176.300 0.064 0.000 1.055 253 R CA 1.464 57.590 56.100 0.043 0.000 0.995 253 R CB -0.214 30.112 30.300 0.043 0.000 0.893 253 R HN 0.795 nan 8.270 nan 0.000 0.459 254 T N -4.407 110.190 114.554 0.072 0.000 2.986 254 T HA 0.320 4.682 4.350 0.021 0.000 0.264 254 T C 1.815 176.608 174.700 0.155 0.000 0.964 254 T CA 0.207 62.382 62.100 0.125 0.000 0.895 254 T CB 0.533 69.499 68.868 0.164 0.000 1.163 254 T HN 0.077 nan 8.240 nan 0.000 0.517 255 A N 1.307 124.180 122.820 0.089 0.000 1.917 255 A HA -0.119 4.213 4.320 0.021 0.000 0.219 255 A C 2.497 180.165 177.584 0.140 0.000 1.182 255 A CA 1.911 54.003 52.037 0.091 0.000 0.633 255 A CB -1.560 17.457 19.000 0.029 0.000 0.819 255 A HN 0.701 nan 8.150 nan 0.000 0.448 256 c N -1.591 117.068 118.600 0.097 0.000 2.425 256 c HA -0.020 4.562 4.570 0.021 0.000 0.277 256 c C 2.775 176.900 174.090 0.058 0.000 1.280 256 c CA 1.284 57.655 56.329 0.071 0.000 1.744 256 c CB -1.243 41.294 42.510 0.045 0.000 1.989 256 c HN 0.726 nan 8.230 nan 0.000 0.491 257 R N 0.227 120.774 120.500 0.078 0.000 2.075 257 R HA -0.095 4.257 4.340 0.021 0.000 0.232 257 R C 2.199 178.492 176.300 -0.012 0.000 1.126 257 R CA 1.416 57.532 56.100 0.026 0.000 0.963 257 R CB -0.862 29.471 30.300 0.055 0.000 0.858 257 R HN 0.715 nan 8.270 nan 0.000 0.435 258 W N 1.624 122.884 121.300 -0.067 0.000 2.338 258 W HA -0.238 4.451 4.660 0.047 0.000 0.304 258 W C 1.793 178.232 176.519 -0.132 0.000 1.212 258 W CA 2.125 59.435 57.345 -0.059 0.000 1.264 258 W CB -0.443 29.056 29.460 0.066 0.000 1.142 258 W HN 0.384 nan 8.180 nan 0.000 0.512 259 Q N 0.364 120.272 119.800 0.180 0.000 2.050 259 Q HA -0.203 4.150 4.340 0.021 0.000 0.202 259 Q C 2.354 178.244 176.000 -0.183 0.000 0.980 259 Q CA 2.946 58.771 55.803 0.037 0.000 0.840 259 Q CB -0.399 28.378 28.738 0.066 0.000 0.898 259 Q HN 0.178 nan 8.270 nan 0.000 0.424 260 S N -0.557 115.038 115.700 -0.175 0.000 2.481 260 S HA -0.026 4.456 4.470 0.021 0.000 0.231 260 S C 1.642 176.068 174.600 -0.292 0.000 0.996 260 S CA 0.511 58.580 58.200 -0.218 0.000 0.942 260 S CB 0.024 63.133 63.200 -0.151 0.000 0.768 260 S HN 0.329 nan 8.310 nan 0.000 0.520 261 M N 2.760 122.100 119.600 -0.434 0.000 2.628 261 M HA 0.099 4.591 4.480 0.021 0.000 0.232 261 M C 1.723 177.709 176.300 -0.524 0.000 1.128 261 M CA 0.935 55.828 55.300 -0.679 0.000 1.040 261 M CB -1.096 30.606 32.600 -1.496 0.000 1.608 261 M HN 0.713 nan 8.290 nan 0.000 0.507 262 T N -3.594 110.771 114.554 -0.315 0.000 3.037 262 T HA 0.033 4.395 4.350 0.021 0.000 0.252 262 T C 1.824 176.441 174.700 -0.138 0.000 1.073 262 T CA 0.921 62.927 62.100 -0.157 0.000 1.091 262 T CB -0.130 68.675 68.868 -0.104 0.000 0.935 262 T HN 0.360 nan 8.240 nan 0.000 0.488 263 S N 0.894 116.484 115.700 -0.182 0.000 2.439 263 S HA 0.236 4.719 4.470 0.021 0.000 0.224 263 S C 1.008 175.549 174.600 -0.098 0.000 1.029 263 S CA 0.030 58.149 58.200 -0.135 0.000 0.946 263 S CB -0.162 62.943 63.200 -0.159 0.000 0.797 263 S HN 0.460 nan 8.310 nan 0.000 0.504 264 S N 0.526 116.161 115.700 -0.109 0.000 2.561 264 S HA 0.476 4.958 4.470 0.021 0.000 0.303 264 S C 0.283 174.837 174.600 -0.076 0.000 1.110 264 S CA -0.849 57.304 58.200 -0.079 0.000 1.034 264 S CB 1.093 64.251 63.200 -0.070 0.000 1.010 264 S HN 0.250 nan 8.310 nan 0.000 0.482 265 N N 3.496 122.164 118.700 -0.053 0.000 2.216 265 N HA -0.105 4.648 4.740 0.021 0.000 0.183 265 N C 1.656 177.166 175.510 0.001 0.000 1.017 265 N CA 1.676 54.699 53.050 -0.045 0.000 0.861 265 N CB -0.198 38.273 38.487 -0.026 0.000 0.986 265 N HN 0.943 nan 8.380 nan 0.000 0.428 266 E N 0.790 120.992 120.200 0.004 0.000 2.047 266 E HA -0.077 4.285 4.350 0.021 0.000 0.191 266 E C 1.845 178.459 176.600 0.024 0.000 0.987 266 E CA 1.117 57.531 56.400 0.024 0.000 0.799 266 E CB -0.525 29.181 29.700 0.011 0.000 0.752 266 E HN -0.067 nan 8.360 nan 0.000 0.449 267 V N 1.304 121.213 119.914 -0.008 0.000 2.295 267 V HA -0.288 3.844 4.120 0.021 0.000 0.246 267 V C 2.624 178.712 176.094 -0.009 0.000 1.049 267 V CA 2.182 64.471 62.300 -0.018 0.000 1.024 267 V CB -0.616 31.175 31.823 -0.054 0.000 0.648 267 V HN 0.453 nan 8.190 nan 0.000 0.447 268 M N 0.508 120.086 119.600 -0.037 0.000 2.108 268 M HA -0.155 4.337 4.480 0.021 0.000 0.261 268 M C 2.031 178.413 176.300 0.137 0.000 1.066 268 M CA 2.496 57.776 55.300 -0.033 0.000 1.107 268 M CB -0.652 31.876 32.600 -0.121 0.000 1.356 268 M HN 0.399 nan 8.290 nan 0.000 0.406 269 G N -0.335 108.583 108.800 0.198 0.000 2.422 269 G HA2 -0.230 3.743 3.960 0.021 0.000 0.218 269 G HA3 -0.230 3.743 3.960 0.021 0.000 0.218 269 G C 1.290 176.320 174.900 0.217 0.000 1.146 269 G CA 0.725 46.023 45.100 0.329 0.000 0.769 269 G HN 0.615 nan 8.290 nan 0.000 0.547 270 Q N -0.059 119.815 119.800 0.124 0.000 2.020 270 Q HA -0.063 4.289 4.340 0.021 0.000 0.202 270 Q C 2.851 178.903 176.000 0.086 0.000 0.982 270 Q CA 1.167 57.018 55.803 0.080 0.000 0.838 270 Q CB -0.176 28.588 28.738 0.043 0.000 0.899 270 Q HN 0.404 nan 8.270 nan 0.000 0.423 271 R N -0.427 120.126 120.500 0.089 0.000 2.096 271 R HA -0.182 4.170 4.340 0.021 0.000 0.235 271 R C 2.150 178.529 176.300 0.131 0.000 1.127 271 R CA 1.543 57.691 56.100 0.081 0.000 0.968 271 R CB -0.420 29.906 30.300 0.044 0.000 0.861 271 R HN 0.355 nan 8.270 nan 0.000 0.440 272 Y N 1.517 121.850 120.300 0.055 0.000 2.133 272 Y HA -0.235 4.304 4.550 -0.019 0.000 0.287 272 Y C 2.690 178.598 175.900 0.013 0.000 1.134 272 Y CA 1.570 59.706 58.100 0.060 0.000 1.133 272 Y CB -0.052 38.516 38.460 0.180 0.000 0.987 272 Y HN -0.123 nan 8.280 nan 0.000 0.502 273 R N 0.473 120.998 120.500 0.041 0.000 2.091 273 R HA -0.217 4.136 4.340 0.021 0.000 0.238 273 R C 2.291 178.540 176.300 -0.085 0.000 1.136 273 R CA 1.480 57.527 56.100 -0.087 0.000 0.959 273 R CB -0.614 29.683 30.300 -0.005 0.000 0.856 273 R HN 0.484 nan 8.270 nan 0.000 0.437 274 A N 0.346 123.154 122.820 -0.020 0.000 1.933 274 A HA -0.066 4.266 4.320 0.021 0.000 0.218 274 A C 2.281 179.867 177.584 0.003 0.000 1.175 274 A CA 1.589 53.624 52.037 -0.002 0.000 0.628 274 A CB -0.594 18.420 19.000 0.023 0.000 0.814 274 A HN 0.555 nan 8.150 nan 0.000 0.444 275 A N -0.965 121.843 122.820 -0.020 0.000 1.872 275 A HA -0.008 4.324 4.320 0.021 0.000 0.214 275 A C 2.129 179.686 177.584 -0.045 0.000 1.187 275 A CA 1.699 53.738 52.037 0.003 0.000 0.614 275 A CB -0.440 18.530 19.000 -0.051 0.000 0.826 275 A HN 0.383 nan 8.150 nan 0.000 0.442 276 M N -0.084 119.372 119.600 -0.240 0.000 2.159 276 M HA -0.109 4.383 4.480 0.021 0.000 0.263 276 M C 2.417 178.661 176.300 -0.093 0.000 1.063 276 M CA 1.511 56.658 55.300 -0.256 0.000 1.110 276 M CB -1.489 30.812 32.600 -0.499 0.000 1.374 276 M HN 0.493 nan 8.290 nan 0.000 0.411 277 A N -0.274 122.503 122.820 -0.073 0.000 2.015 277 A HA -0.183 4.149 4.320 0.021 0.000 0.219 277 A C 2.278 179.866 177.584 0.008 0.000 1.163 277 A CA 1.875 53.891 52.037 -0.036 0.000 0.646 277 A CB -0.456 18.523 19.000 -0.036 0.000 0.806 277 A HN 0.395 nan 8.150 nan 0.000 0.448 278 K N -0.508 119.930 120.400 0.064 0.000 2.031 278 K HA 0.041 4.373 4.320 0.021 0.000 0.205 278 K C 1.982 178.666 176.600 0.139 0.000 1.049 278 K CA 1.706 58.056 56.287 0.104 0.000 0.939 278 K CB -0.339 32.293 32.500 0.221 0.000 0.717 278 K HN 0.414 nan 8.250 nan 0.000 0.438 279 M N 0.463 120.232 119.600 0.283 0.000 2.229 279 M HA -0.141 4.352 4.480 0.021 0.000 0.264 279 M C 1.707 178.096 176.300 0.147 0.000 1.063 279 M CA 1.772 57.281 55.300 0.349 0.000 1.114 279 M CB -0.128 32.683 32.600 0.352 0.000 1.387 279 M HN 0.328 nan 8.290 nan 0.000 0.420 280 S N -0.178 115.562 115.700 0.067 0.000 2.399 280 S HA -0.090 4.392 4.470 0.021 0.000 0.231 280 S C 1.177 175.769 174.600 -0.013 0.000 1.022 280 S CA 1.095 59.301 58.200 0.011 0.000 0.983 280 S CB -1.144 62.034 63.200 -0.037 0.000 0.803 280 S HN 0.543 nan 8.310 nan 0.000 0.480 281 V N -0.869 119.047 119.914 0.003 0.000 2.993 281 V HA 0.514 4.647 4.120 0.021 0.000 0.377 281 V C -0.074 176.037 176.094 0.027 0.000 1.318 281 V CA -0.718 61.610 62.300 0.047 0.000 1.312 281 V CB -0.735 31.094 31.823 0.010 0.000 1.342 281 V HN 0.374 nan 8.190 nan 0.000 0.544 282 L N 2.562 123.746 121.223 -0.065 0.000 2.361 282 L HA 0.625 4.977 4.340 0.021 0.000 0.278 282 L C 1.410 177.903 176.870 -0.628 0.000 1.113 282 L CA 0.853 55.394 54.840 -0.498 0.000 0.849 282 L CB 0.713 42.483 42.059 -0.482 0.000 1.155 282 L HN 0.645 nan 8.230 nan 0.000 0.452 283 G N 2.668 110.897 108.800 -0.951 0.000 2.141 283 G HA2 -0.268 3.705 3.960 0.021 0.000 0.242 283 G HA3 -0.268 3.705 3.960 0.021 0.000 0.242 283 G C -0.320 174.121 174.900 -0.766 0.000 0.982 283 G CA -0.410 44.270 45.100 -0.701 0.000 0.662 283 G HN 0.434 nan 8.290 nan 0.000 0.527 284 F N -0.405 119.449 119.950 -0.161 0.000 2.643 284 F HA 0.613 5.151 4.527 0.018 0.000 0.314 284 F C -0.305 175.455 175.800 -0.068 0.000 1.096 284 F CA -1.066 56.885 58.000 -0.080 0.000 0.953 284 F CB 1.836 40.789 39.000 -0.078 0.000 1.345 284 F HN -0.013 nan 8.300 nan 0.000 0.468 285 D N 0.673 121.177 120.400 0.172 0.000 2.349 285 D HA 0.310 4.962 4.640 0.021 0.000 0.232 285 D C 0.980 177.317 176.300 0.062 0.000 1.071 285 D CA -0.324 53.724 54.000 0.080 0.000 0.832 285 D CB 1.253 42.087 40.800 0.057 0.000 1.086 285 D HN 0.494 nan 8.370 nan 0.000 0.504 286 R N 3.020 123.536 120.500 0.026 0.000 2.096 286 R HA -0.181 4.171 4.340 0.021 0.000 0.240 286 R C 1.279 177.573 176.300 -0.011 0.000 1.139 286 R CA 1.329 57.425 56.100 -0.007 0.000 0.952 286 R CB -0.048 30.242 30.300 -0.015 0.000 0.854 286 R HN 0.559 nan 8.270 nan 0.000 0.436 287 N N 0.193 118.893 118.700 0.000 0.000 2.258 287 N HA -0.187 4.565 4.740 0.021 0.000 0.187 287 N C 1.291 176.801 175.510 0.001 0.000 1.012 287 N CA 1.475 54.524 53.050 -0.001 0.000 0.870 287 N CB -0.145 38.346 38.487 0.006 0.000 0.977 287 N HN 0.301 nan 8.380 nan 0.000 0.434 288 A N 0.238 123.065 122.820 0.013 0.000 2.238 288 A HA 0.202 4.534 4.320 0.021 0.000 0.208 288 A C 0.845 178.427 177.584 -0.004 0.000 1.177 288 A CA 0.079 52.127 52.037 0.018 0.000 0.804 288 A CB 0.054 19.084 19.000 0.050 0.000 0.823 288 A HN 0.107 nan 8.150 nan 0.000 0.482 289 L N -0.552 120.650 121.223 -0.034 0.000 2.334 289 L HA 0.401 4.753 4.340 0.021 0.000 0.273 289 L C -0.293 176.523 176.870 -0.089 0.000 1.013 289 L CA -0.634 54.156 54.840 -0.083 0.000 0.816 289 L CB 2.065 44.037 42.059 -0.145 0.000 1.278 289 L HN -0.105 nan 8.230 nan 0.000 0.431 290 T N 0.406 114.898 114.554 -0.103 0.000 2.767 290 T HA 0.101 4.463 4.350 0.021 0.000 0.288 290 T C -0.372 174.244 174.700 -0.140 0.000 0.963 290 T CA -0.345 61.705 62.100 -0.084 0.000 1.019 290 T CB 0.765 69.612 68.868 -0.036 0.000 0.923 290 T HN 0.403 nan 8.240 nan 0.000 0.468 291 D N 1.884 122.224 120.400 -0.101 0.000 2.371 291 D HA 0.089 4.741 4.640 0.021 0.000 0.256 291 D C -0.186 176.077 176.300 -0.062 0.000 1.193 291 D CA -0.346 53.589 54.000 -0.108 0.000 0.881 291 D CB 0.526 41.292 40.800 -0.056 0.000 1.143 291 D HN 0.528 nan 8.370 nan 0.000 0.473 292 c N 2.940 121.491 118.600 -0.083 0.000 2.994 292 c HA 0.149 4.731 4.570 0.021 0.000 0.250 292 c C 2.002 176.194 174.090 0.169 0.000 1.814 292 c CA -0.449 55.920 56.329 0.066 0.000 1.730 292 c CB -1.015 41.562 42.510 0.112 0.000 3.258 292 c HN 0.598 nan 8.230 nan 0.000 0.472 293 S N 2.197 117.953 115.700 0.094 0.000 2.440 293 S HA -0.192 4.290 4.470 0.021 0.000 0.240 293 S C 1.595 176.240 174.600 0.074 0.000 1.014 293 S CA 2.121 60.380 58.200 0.097 0.000 0.980 293 S CB -0.237 62.987 63.200 0.039 0.000 0.775 293 S HN 0.912 nan 8.310 nan 0.000 0.499 294 D N 0.745 121.196 120.400 0.084 0.000 2.363 294 D HA -0.015 4.637 4.640 0.021 0.000 0.226 294 D C 1.212 177.569 176.300 0.096 0.000 1.020 294 D CA 0.213 54.268 54.000 0.091 0.000 0.892 294 D CB -0.334 40.536 40.800 0.116 0.000 0.900 294 D HN 0.301 nan 8.370 nan 0.000 0.531 295 V N 0.372 120.305 119.914 0.030 0.000 3.235 295 V HA 0.042 4.175 4.120 0.021 0.000 0.259 295 V C 0.951 176.997 176.094 -0.080 0.000 1.133 295 V CA 0.141 62.365 62.300 -0.127 0.000 1.128 295 V CB -0.279 31.364 31.823 -0.301 0.000 0.757 295 V HN 0.206 nan 8.190 nan 0.000 0.469 296 I N 3.713 124.234 120.570 -0.081 0.000 2.396 296 I HA 0.256 4.438 4.170 0.021 0.000 0.289 296 I C -1.934 174.133 176.117 -0.082 0.000 1.056 296 I CA -2.527 58.678 61.300 -0.158 0.000 1.365 296 I CB 0.443 38.337 38.000 -0.175 0.000 1.407 296 I HN 0.145 nan 8.210 nan 0.000 0.509 297 P HA 0.191 nan 4.420 nan 0.000 0.276 297 P C -0.408 176.856 177.300 -0.060 0.000 1.244 297 P CA -0.427 62.648 63.100 -0.043 0.000 0.801 297 P CB 0.895 32.575 31.700 -0.034 0.000 1.006 298 S N 0.233 115.912 115.700 -0.035 0.000 2.565 298 S HA 0.477 4.960 4.470 0.021 0.000 0.274 298 S C 0.415 174.986 174.600 -0.048 0.000 1.309 298 S CA -0.442 57.735 58.200 -0.039 0.000 1.043 298 S CB 0.552 63.741 63.200 -0.019 0.000 0.939 298 S HN 0.650 nan 8.310 nan 0.000 0.504 299 A N 2.141 124.926 122.820 -0.058 0.000 2.322 299 A HA 0.567 4.899 4.320 0.021 0.000 0.269 299 A C 0.433 177.996 177.584 -0.035 0.000 1.094 299 A CA -0.758 51.242 52.037 -0.060 0.000 0.807 299 A CB 0.091 19.046 19.000 -0.076 0.000 1.047 299 A HN 0.994 nan 8.150 nan 0.000 0.487 300 V N 1.000 120.895 119.914 -0.032 0.000 2.740 300 V HA 0.362 4.494 4.120 0.021 0.000 0.303 300 V C 0.539 176.628 176.094 -0.009 0.000 1.054 300 V CA -0.323 61.966 62.300 -0.018 0.000 1.106 300 V CB 0.039 31.851 31.823 -0.019 0.000 0.957 300 V HN 0.791 nan 8.190 nan 0.000 0.486 301 S N 3.618 119.316 115.700 -0.003 0.000 2.573 301 S HA 0.084 4.566 4.470 0.021 0.000 0.277 301 S C 0.335 174.939 174.600 0.006 0.000 1.346 301 S CA -0.091 58.111 58.200 0.004 0.000 1.034 301 S CB -0.105 63.097 63.200 0.003 0.000 0.879 301 S HN 1.029 nan 8.310 nan 0.000 0.528 302 N N 1.466 120.173 118.700 0.012 0.000 2.558 302 N HA 0.189 4.942 4.740 0.021 0.000 0.242 302 N C -0.041 175.472 175.510 0.004 0.000 0.979 302 N CA -0.495 52.560 53.050 0.009 0.000 0.931 302 N CB 0.249 38.746 38.487 0.018 0.000 1.122 302 N HN 0.429 nan 8.380 nan 0.000 0.508 303 N N 1.861 120.562 118.700 0.000 0.000 2.446 303 N HA -0.008 4.745 4.740 0.021 0.000 0.179 303 N C 0.402 175.910 175.510 -0.004 0.000 1.054 303 N CA 0.078 53.127 53.050 -0.001 0.000 0.905 303 N CB 0.221 38.707 38.487 -0.002 0.000 0.973 303 N HN 0.509 nan 8.380 nan 0.000 0.448 304 A N 0.900 123.717 122.820 -0.005 0.000 2.498 304 A HA 0.513 4.845 4.320 0.021 0.000 0.239 304 A C 0.411 177.991 177.584 -0.008 0.000 1.068 304 A CA -0.167 51.866 52.037 -0.007 0.000 0.766 304 A CB 0.221 19.216 19.000 -0.008 0.000 1.003 304 A HN 0.251 nan 8.150 nan 0.000 0.497 305 A N 3.059 125.874 122.820 -0.008 0.000 2.294 305 A HA 0.755 5.087 4.320 0.021 0.000 0.330 305 A C -2.469 175.111 177.584 -0.007 0.000 1.133 305 A CA -1.778 50.253 52.037 -0.009 0.000 0.836 305 A CB -0.081 18.915 19.000 -0.007 0.000 1.190 305 A HN 0.665 nan 8.150 nan 0.000 0.492 306 P HA 0.312 nan 4.420 nan 0.000 0.266 306 P C -0.643 176.665 177.300 0.014 0.000 1.195 306 P CA 0.208 63.307 63.100 -0.001 0.000 0.768 306 P CB 0.614 32.308 31.700 -0.010 0.000 0.838 307 V N 0.478 120.407 119.914 0.025 0.000 3.147 307 V HA 0.540 4.672 4.120 0.021 0.000 0.306 307 V C -0.907 175.217 176.094 0.049 0.000 1.209 307 V CA -1.004 61.314 62.300 0.031 0.000 1.023 307 V CB 2.096 33.926 31.823 0.012 0.000 1.059 307 V HN 0.252 nan 8.190 nan 0.000 0.435 308 I N 4.514 125.114 120.570 0.051 0.000 2.297 308 I HA 0.399 4.581 4.170 0.021 0.000 0.291 308 I C -1.996 174.140 176.117 0.031 0.000 1.033 308 I CA -1.866 59.473 61.300 0.065 0.000 1.253 308 I CB 1.745 39.785 38.000 0.066 0.000 1.396 308 I HN 0.568 nan 8.210 nan 0.000 0.476 309 P HA -0.074 nan 4.420 nan 0.000 0.269 309 P C 0.473 177.709 177.300 -0.107 0.000 1.211 309 P CA 0.146 63.202 63.100 -0.075 0.000 0.781 309 P CB 0.402 32.014 31.700 -0.146 0.000 0.877 310 G N 1.218 109.910 108.800 -0.180 0.000 2.072 310 G HA2 -0.080 3.892 3.960 0.021 0.000 0.242 310 G HA3 -0.080 3.892 3.960 0.021 0.000 0.242 310 G C 1.145 176.003 174.900 -0.069 0.000 0.694 310 G CA 0.763 45.776 45.100 -0.145 0.000 1.084 310 G HN 1.020 nan 8.290 nan 0.000 0.350 311 G N 0.025 108.797 108.800 -0.045 0.000 2.216 311 G HA2 -0.327 3.646 3.960 0.021 0.000 0.269 311 G HA3 -0.327 3.646 3.960 0.021 0.000 0.269 311 G C 0.657 175.551 174.900 -0.009 0.000 0.981 311 G CA 0.844 45.930 45.100 -0.024 0.000 0.658 311 G HN 1.216 nan 8.290 nan 0.000 0.539 312 L N 1.417 122.640 121.223 -0.000 0.000 2.397 312 L HA 0.530 4.882 4.340 0.021 0.000 0.271 312 L C 1.348 178.225 176.870 0.012 0.000 1.148 312 L CA 0.038 54.889 54.840 0.018 0.000 0.825 312 L CB 1.037 43.127 42.059 0.053 0.000 1.117 312 L HN 0.364 nan 8.230 nan 0.000 0.456 313 T N -1.304 113.252 114.554 0.003 0.000 2.937 313 T HA 0.195 4.557 4.350 0.021 0.000 0.283 313 T C 0.845 175.534 174.700 -0.018 0.000 1.012 313 T CA -0.712 61.385 62.100 -0.005 0.000 0.997 313 T CB 1.740 70.600 68.868 -0.014 0.000 1.136 313 T HN 0.273 nan 8.240 nan 0.000 0.551 314 V N 0.514 120.411 119.914 -0.029 0.000 2.913 314 V HA -0.071 4.061 4.120 0.021 0.000 0.260 314 V C 1.433 177.430 176.094 -0.161 0.000 1.098 314 V CA 1.834 64.082 62.300 -0.088 0.000 1.121 314 V CB -1.024 30.759 31.823 -0.067 0.000 0.714 314 V HN 0.828 nan 8.190 nan 0.000 0.487 315 D N -0.189 120.150 120.400 -0.102 0.000 2.371 315 D HA -0.088 4.565 4.640 0.021 0.000 0.221 315 D C 1.482 177.726 176.300 -0.093 0.000 0.986 315 D CA 1.031 54.969 54.000 -0.103 0.000 0.899 315 D CB 0.000 40.761 40.800 -0.066 0.000 0.902 315 D HN 0.553 nan 8.370 nan 0.000 0.530 316 D N -0.377 119.978 120.400 -0.077 0.000 2.350 316 D HA -0.014 4.639 4.640 0.021 0.000 0.213 316 D C 0.273 176.531 176.300 -0.071 0.000 1.031 316 D CA -0.073 53.894 54.000 -0.055 0.000 0.861 316 D CB 0.342 41.130 40.800 -0.019 0.000 0.926 316 D HN -0.055 nan 8.370 nan 0.000 0.520 317 I N 1.861 122.357 120.570 -0.122 0.000 2.441 317 I HA 0.074 4.256 4.170 0.021 0.000 0.287 317 I C 0.403 176.426 176.117 -0.157 0.000 1.049 317 I CA -0.074 61.139 61.300 -0.145 0.000 1.381 317 I CB 1.029 38.858 38.000 -0.285 0.000 1.409 317 I HN 0.016 nan 8.210 nan 0.000 0.523 318 E N 5.682 125.822 120.200 -0.101 0.000 1.964 318 E HA 0.160 4.522 4.350 0.021 0.000 0.264 318 E C -0.422 176.135 176.600 -0.073 0.000 1.120 318 E CA -0.411 55.935 56.400 -0.090 0.000 1.061 318 E CB 0.562 30.214 29.700 -0.080 0.000 1.190 318 E HN 0.289 nan 8.360 nan 0.000 0.459 319 V N 2.441 122.293 119.914 -0.104 0.000 2.555 319 V HA -0.141 3.992 4.120 0.021 0.000 0.299 319 V C 1.035 177.134 176.094 0.008 0.000 1.012 319 V CA 0.963 63.243 62.300 -0.034 0.000 1.180 319 V CB 0.570 32.342 31.823 -0.084 0.000 0.887 319 V HN 0.589 nan 8.190 nan 0.000 0.476 320 S N 2.417 118.145 115.700 0.046 0.000 2.539 320 S HA 0.074 4.557 4.470 0.021 0.000 0.221 320 S C 0.460 175.085 174.600 0.041 0.000 0.987 320 S CA -0.032 58.179 58.200 0.017 0.000 0.929 320 S CB 0.400 63.587 63.200 -0.023 0.000 0.832 320 S HN 0.843 nan 8.310 nan 0.000 0.492 321 c N 4.495 123.143 118.600 0.080 0.000 3.414 321 c HA 0.434 5.017 4.570 0.021 0.000 0.208 321 c C -1.828 172.309 174.090 0.080 0.000 1.422 321 c CA -1.897 54.475 56.329 0.072 0.000 1.437 321 c CB 0.144 42.701 42.510 0.079 0.000 1.850 321 c HN 0.263 nan 8.230 nan 0.000 0.481 322 P HA -0.082 nan 4.420 nan 0.000 0.230 322 P C 1.401 178.727 177.300 0.044 0.000 1.158 322 P CA 1.327 64.458 63.100 0.052 0.000 0.769 322 P CB 0.052 31.768 31.700 0.027 0.000 0.807 323 S N -1.740 113.982 115.700 0.037 0.000 2.474 323 S HA -0.030 4.452 4.470 0.021 0.000 0.235 323 S C 0.829 175.447 174.600 0.030 0.000 0.997 323 S CA 0.495 58.712 58.200 0.028 0.000 0.949 323 S CB -0.486 62.728 63.200 0.023 0.000 0.766 323 S HN 0.055 nan 8.310 nan 0.000 0.517 324 E N 1.883 122.107 120.200 0.040 0.000 2.222 324 E HA 0.491 4.853 4.350 0.021 0.000 0.267 324 E C -3.038 173.594 176.600 0.054 0.000 0.884 324 E CA -2.865 53.556 56.400 0.034 0.000 0.764 324 E CB 1.339 31.051 29.700 0.020 0.000 1.169 324 E HN 0.087 nan 8.360 nan 0.000 0.413 325 P HA -0.022 nan 4.420 nan 0.000 0.262 325 P C -0.444 176.904 177.300 0.080 0.000 1.182 325 P CA 0.180 63.319 63.100 0.065 0.000 0.761 325 P CB 0.073 31.794 31.700 0.034 0.000 0.795 326 F N 6.234 126.185 119.950 0.001 0.000 2.467 326 F HA 0.244 4.790 4.527 0.031 0.000 0.362 326 F C -1.348 174.452 175.800 -0.001 0.000 1.090 326 F CA -2.096 55.906 58.000 0.003 0.000 1.202 326 F CB 0.010 39.013 39.000 0.005 0.000 1.113 326 F HN 0.304 nan 8.300 nan 0.000 0.541 327 P HA -0.060 nan 4.420 nan 0.000 0.267 327 P C -0.994 176.254 177.300 -0.086 0.000 1.201 327 P CA 0.040 62.970 63.100 -0.283 0.000 0.775 327 P CB 0.563 32.025 31.700 -0.396 0.000 0.854 328 E N 1.792 121.979 120.200 -0.023 0.000 2.257 328 E HA 0.291 4.653 4.350 0.021 0.000 0.278 328 E C -0.033 176.583 176.600 0.027 0.000 1.049 328 E CA -0.154 56.268 56.400 0.036 0.000 0.876 328 E CB 0.802 30.513 29.700 0.019 0.000 1.035 328 E HN 0.448 nan 8.360 nan 0.000 0.419 329 I N 0.893 121.508 120.570 0.075 0.000 2.569 329 I HA 0.415 4.597 4.170 0.021 0.000 0.290 329 I C -0.533 175.620 176.117 0.061 0.000 1.088 329 I CA -0.678 60.659 61.300 0.061 0.000 1.047 329 I CB 1.611 39.665 38.000 0.090 0.000 1.237 329 I HN 0.477 nan 8.210 nan 0.000 0.421 330 A N 5.449 128.290 122.820 0.036 0.000 2.507 330 A HA 0.604 4.937 4.320 0.021 0.000 0.235 330 A C 0.010 177.613 177.584 0.031 0.000 1.070 330 A CA 0.313 52.366 52.037 0.027 0.000 0.768 330 A CB 0.221 19.230 19.000 0.014 0.000 1.011 330 A HN 1.065 nan 8.150 nan 0.000 0.502 331 A N 0.773 123.606 122.820 0.022 0.000 2.330 331 A HA 0.704 5.036 4.320 0.021 0.000 0.313 331 A C 0.157 177.743 177.584 0.004 0.000 1.124 331 A CA 0.106 52.154 52.037 0.018 0.000 0.774 331 A CB 0.834 19.844 19.000 0.017 0.000 1.198 331 A HN 2.135 nan 8.150 nan 0.000 0.465 332 A N 1.835 124.653 122.820 -0.004 0.000 2.310 332 A HA 0.681 5.013 4.320 0.021 0.000 0.299 332 A C 0.703 178.272 177.584 -0.025 0.000 1.147 332 A CA -0.066 51.960 52.037 -0.017 0.000 0.818 332 A CB 0.546 19.529 19.000 -0.028 0.000 1.096 332 A HN 1.278 nan 8.150 nan 0.000 0.495 333 S N 1.172 116.857 115.700 -0.025 0.000 2.589 333 S HA 0.458 4.940 4.470 0.021 0.000 0.265 333 S C 1.030 175.606 174.600 -0.040 0.000 1.342 333 S CA 0.154 58.338 58.200 -0.027 0.000 1.005 333 S CB 0.308 63.495 63.200 -0.022 0.000 0.909 333 S HN 1.264 nan 8.310 nan 0.000 0.555 334 G N 2.006 110.784 108.800 -0.037 0.000 2.570 334 G HA2 0.441 4.413 3.960 0.021 0.000 0.276 334 G HA3 0.441 4.413 3.960 0.021 0.000 0.276 334 G C -2.141 172.731 174.900 -0.046 0.000 1.346 334 G CA -0.872 44.200 45.100 -0.047 0.000 1.034 334 G HN 0.695 nan 8.290 nan 0.000 0.512 335 P HA 0.217 nan 4.420 nan 0.000 0.275 335 P C -0.435 176.817 177.300 -0.081 0.000 1.266 335 P CA -0.706 62.364 63.100 -0.049 0.000 0.793 335 P CB 0.738 32.416 31.700 -0.037 0.000 1.074 336 L N 2.176 123.356 121.223 -0.072 0.000 2.485 336 L HA 0.224 4.576 4.340 0.021 0.000 0.275 336 L C -1.805 174.967 176.870 -0.163 0.000 1.207 336 L CA -1.138 53.633 54.840 -0.115 0.000 0.855 336 L CB -0.608 41.437 42.059 -0.024 0.000 1.114 336 L HN 0.364 nan 8.230 nan 0.000 0.485 337 P HA 0.368 nan 4.420 nan 0.000 0.278 337 P C -1.862 175.376 177.300 -0.103 0.000 1.258 337 P CA -0.712 62.209 63.100 -0.298 0.000 0.811 337 P CB 1.344 32.728 31.700 -0.527 0.000 1.063 338 A N 2.374 125.187 122.820 -0.013 0.000 2.605 338 A HA 0.444 4.777 4.320 0.021 0.000 0.293 338 A C 0.054 177.687 177.584 0.083 0.000 1.216 338 A CA -0.719 51.367 52.037 0.081 0.000 0.742 338 A CB -0.044 18.987 19.000 0.052 0.000 1.170 338 A HN 0.427 nan 8.150 nan 0.000 0.443 339 L N 1.940 123.253 121.223 0.150 0.000 2.499 339 L HA 0.329 4.681 4.340 0.021 0.000 0.273 339 L C 1.033 177.950 176.870 0.079 0.000 1.195 339 L CA -0.057 54.854 54.840 0.120 0.000 0.882 339 L CB 0.661 42.822 42.059 0.171 0.000 1.133 339 L HN 0.737 nan 8.230 nan 0.000 0.483 340 A N 6.194 129.045 122.820 0.053 0.000 2.286 340 A HA 0.646 4.978 4.320 0.021 0.000 0.286 340 A C -2.077 175.527 177.584 0.033 0.000 1.097 340 A CA -1.414 50.648 52.037 0.041 0.000 0.821 340 A CB -0.013 19.004 19.000 0.028 0.000 1.076 340 A HN 0.571 nan 8.150 nan 0.000 0.490 341 P HA 0.212 nan 4.420 nan 0.000 0.267 341 P C -0.143 177.147 177.300 -0.017 0.000 1.200 341 P CA 0.211 63.314 63.100 0.005 0.000 0.772 341 P CB 0.465 32.184 31.700 0.031 0.000 0.855 342 A N 4.919 127.704 122.820 -0.059 0.000 2.520 342 A HA 0.318 4.650 4.320 0.021 0.000 0.245 342 A C -1.421 176.132 177.584 -0.052 0.000 1.072 342 A CA -0.860 51.138 52.037 -0.064 0.000 0.761 342 A CB -1.246 17.691 19.000 -0.105 0.000 1.004 342 A HN 0.479 nan 8.150 nan 0.000 0.499 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 343 P CB 0.000 31.688 31.700 -0.020 0.000 0.726