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 3e49_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRKVIITCAV TGAIHTPSXS PYLPVTPDEV AQASIGAAEA GAAVIHLHAR DATA SEQUENCE DPRDGRPTQD PAAFAEFLPR IKSNTDAVIN LTTGGSPHXT VEERLRPATH DATA SEQUENCE YXPELASLNX GSXNFGLYPX LERFKEFAHG WEREHLERSR DLVFKNTFAD DATA SEQUENCE IEFILKTCGG NGTRFEFECY DTSHLYNLAH FVDRKLATPP FFVQTVFGLL DATA SEQUENCE GGIGPHPEDL AHXRRTADRL FGADYVWSIL GAGRHQIPLA SIGAAQGANV DATA SEQUENCE RVGLEDSLWI APGELAETNA AQVRKIRQVI EGLSLEVASP AEARTXLGLK DATA SEQUENCE GPQNVNF 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.002 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 R N 2.955 123.457 120.500 0.003 0.000 2.362 5 R HA 0.394 4.734 4.340 0.000 0.000 0.227 5 R C 0.459 176.762 176.300 0.004 0.000 0.905 5 R CA 0.192 56.296 56.100 0.008 0.000 1.067 5 R CB -0.314 29.991 30.300 0.009 0.000 1.078 5 R HN 0.551 nan 8.270 nan 0.000 0.516 6 K N 0.674 121.074 120.400 -0.001 0.000 2.270 6 K HA 0.330 4.650 4.320 0.000 0.000 0.276 6 K C -0.517 176.081 176.600 -0.003 0.000 1.023 6 K CA -0.345 55.940 56.287 -0.004 0.000 0.955 6 K CB 1.831 34.325 32.500 -0.010 0.000 0.975 6 K HN 0.082 nan 8.250 nan 0.000 0.471 7 V N 4.740 124.652 119.914 -0.002 0.000 2.407 7 V HA 0.285 4.405 4.120 0.000 0.000 0.278 7 V C 0.547 176.642 176.094 0.003 0.000 1.037 7 V CA -0.713 61.586 62.300 -0.000 0.000 0.900 7 V CB 0.939 32.760 31.823 -0.005 0.000 0.983 7 V HN 0.547 nan 8.190 nan 0.000 0.459 8 I N 5.835 126.412 120.570 0.012 0.000 2.325 8 I HA 0.350 4.520 4.170 0.000 0.000 0.291 8 I C -0.170 175.977 176.117 0.050 0.000 1.019 8 I CA -0.046 61.265 61.300 0.019 0.000 1.302 8 I CB 0.945 38.949 38.000 0.006 0.000 1.401 8 I HN 0.442 nan 8.210 nan 0.000 0.485 9 I N 6.224 126.819 120.570 0.042 0.000 2.304 9 I HA 0.198 4.368 4.170 0.000 0.000 0.291 9 I C 0.136 176.301 176.117 0.080 0.000 1.018 9 I CA -0.130 61.201 61.300 0.052 0.000 1.260 9 I CB 1.117 39.135 38.000 0.031 0.000 1.390 9 I HN 0.509 nan 8.210 nan 0.000 0.475 10 T N 5.205 119.826 114.554 0.112 0.000 2.837 10 T HA 0.225 4.575 4.350 0.000 0.000 0.285 10 T C -0.614 174.141 174.700 0.092 0.000 0.984 10 T CA -0.284 61.898 62.100 0.137 0.000 1.049 10 T CB 1.190 70.177 68.868 0.198 0.000 0.947 10 T HN 0.597 nan 8.240 nan 0.000 0.472 11 C N 3.856 123.215 119.300 0.097 0.000 2.322 11 C HA 0.770 5.230 4.460 0.000 0.000 0.324 11 C C 0.365 175.420 174.990 0.109 0.000 1.249 11 C CA -0.675 58.389 59.018 0.076 0.000 1.453 11 C CB -1.090 26.683 27.740 0.055 0.000 2.145 11 C HN 0.996 nan 8.230 nan 0.000 0.466 12 A N 5.312 128.182 122.820 0.084 0.000 2.316 12 A HA 0.461 4.781 4.320 0.000 0.000 0.311 12 A C 0.949 178.590 177.584 0.094 0.000 1.339 12 A CA -0.013 52.098 52.037 0.124 0.000 0.960 12 A CB 0.282 19.271 19.000 -0.019 0.000 1.152 12 A HN 1.696 nan 8.150 nan 0.000 0.547 13 V N 0.879 120.849 119.914 0.093 0.000 2.719 13 V HA 0.041 4.161 4.120 0.000 0.000 0.252 13 V C 1.184 177.275 176.094 -0.005 0.000 1.065 13 V CA 2.393 64.705 62.300 0.020 0.000 1.086 13 V CB -0.261 31.544 31.823 -0.029 0.000 0.700 13 V HN 0.774 nan 8.190 nan 0.000 0.467 14 T N -2.198 112.353 114.554 -0.004 0.000 3.491 14 T HA 0.452 4.802 4.350 0.000 0.000 0.284 14 T C 1.020 175.664 174.700 -0.095 0.000 0.905 14 T CA 1.352 63.430 62.100 -0.038 0.000 1.017 14 T CB 0.038 68.860 68.868 -0.076 0.000 1.202 14 T HN 1.624 nan 8.240 nan 0.000 0.518 15 G N 1.063 109.713 108.800 -0.250 0.000 2.645 15 G HA2 0.145 4.105 3.960 0.000 0.000 0.239 15 G HA3 0.145 4.105 3.960 0.000 0.000 0.239 15 G C 0.507 175.100 174.900 -0.511 0.000 1.331 15 G CA -0.042 44.658 45.100 -0.666 0.000 0.890 15 G HN 1.398 nan 8.290 nan 0.000 0.572 16 A N -1.625 120.977 122.820 -0.363 0.000 2.600 16 A HA 0.654 4.974 4.320 0.000 0.000 0.252 16 A C 1.887 179.503 177.584 0.052 0.000 1.200 16 A CA 0.996 52.985 52.037 -0.079 0.000 0.981 16 A CB 0.214 19.253 19.000 0.065 0.000 1.207 16 A HN 0.689 nan 8.150 nan 0.000 0.577 17 I N -0.480 120.095 120.570 0.009 0.000 2.364 17 I HA 0.047 4.217 4.170 0.000 0.000 0.241 17 I C 0.911 177.117 176.117 0.149 0.000 1.082 17 I CA 0.299 61.666 61.300 0.112 0.000 1.401 17 I CB -0.301 37.660 38.000 -0.066 0.000 1.126 17 I HN 0.335 nan 8.210 nan 0.000 0.429 18 H N 0.618 119.749 119.070 0.102 0.000 2.757 18 H HA 0.124 4.680 4.556 0.000 0.000 0.370 18 H C 0.283 175.618 175.328 0.013 0.000 1.172 18 H CA 0.141 56.202 56.048 0.022 0.000 1.426 18 H CB 0.549 30.279 29.762 -0.052 0.000 1.438 18 H HN 0.185 nan 8.280 nan 0.000 0.612 19 T N -0.706 113.900 114.554 0.088 0.000 2.924 19 T HA 0.195 4.545 4.350 0.000 0.000 0.291 19 T C -1.963 172.728 174.700 -0.015 0.000 1.045 19 T CA -2.194 59.924 62.100 0.030 0.000 1.015 19 T CB 1.941 70.716 68.868 -0.155 0.000 1.103 19 T HN 0.339 nan 8.240 nan 0.000 0.496 20 P HA 0.011 nan 4.420 nan 0.000 0.220 20 P C 0.692 177.968 177.300 -0.040 0.000 1.148 20 P CA 0.456 63.567 63.100 0.019 0.000 0.803 20 P CB -0.042 31.720 31.700 0.103 0.000 0.782 24 P HA 0.039 nan 4.420 nan 0.000 0.230 24 P C 0.500 177.508 177.300 -0.487 0.000 1.158 24 P CA 0.794 63.612 63.100 -0.470 0.000 0.769 24 P CB -0.221 31.103 31.700 -0.626 0.000 0.807 25 Y N -0.851 119.394 120.300 -0.092 0.000 2.482 25 Y HA 0.205 4.755 4.550 0.000 0.000 0.270 25 Y C 1.315 177.159 175.900 -0.093 0.000 1.152 25 Y CA -0.869 57.179 58.100 -0.088 0.000 1.292 25 Y CB -0.717 37.685 38.460 -0.098 0.000 1.070 25 Y HN -0.132 nan 8.280 nan 0.000 0.528 26 L N 3.977 125.190 121.223 -0.017 0.000 2.477 26 L HA 0.261 4.601 4.340 0.000 0.000 0.272 26 L C -2.576 174.277 176.870 -0.028 0.000 1.157 26 L CA -2.045 52.776 54.840 -0.031 0.000 0.889 26 L CB 0.183 42.209 42.059 -0.054 0.000 1.158 26 L HN -0.151 nan 8.230 nan 0.000 0.473 27 P HA 0.082 nan 4.420 nan 0.000 0.271 27 P C -0.031 177.226 177.300 -0.071 0.000 1.216 27 P CA -0.130 62.935 63.100 -0.058 0.000 0.771 27 P CB 1.186 32.832 31.700 -0.090 0.000 0.864 28 V N 1.205 121.080 119.914 -0.065 0.000 3.054 28 V HA 0.053 4.173 4.120 0.000 0.000 0.227 28 V C 1.080 177.134 176.094 -0.067 0.000 1.252 28 V CA 1.202 63.465 62.300 -0.061 0.000 1.279 28 V CB -0.339 31.465 31.823 -0.031 0.000 1.118 28 V HN 0.584 nan 8.190 nan 0.000 0.504 29 T N -0.948 113.578 114.554 -0.047 0.000 2.868 29 T HA 0.201 4.551 4.350 0.000 0.000 0.292 29 T C -1.622 173.066 174.700 -0.021 0.000 1.028 29 T CA -1.212 60.873 62.100 -0.025 0.000 1.059 29 T CB 1.131 69.993 68.868 -0.011 0.000 0.991 29 T HN 0.039 nan 8.240 nan 0.000 0.531 30 P HA -0.109 nan 4.420 nan 0.000 0.216 30 P C 1.123 178.462 177.300 0.066 0.000 1.150 30 P CA 1.108 64.305 63.100 0.162 0.000 0.843 30 P CB 0.017 31.831 31.700 0.192 0.000 0.787 31 D N -0.450 119.967 120.400 0.030 0.000 2.117 31 D HA -0.160 4.480 4.640 0.000 0.000 0.198 31 D C 1.794 178.081 176.300 -0.022 0.000 0.982 31 D CA 1.271 55.279 54.000 0.013 0.000 0.828 31 D CB -0.344 40.464 40.800 0.012 0.000 0.967 31 D HN 0.162 nan 8.370 nan 0.000 0.464 32 E N -0.491 119.685 120.200 -0.040 0.000 2.077 32 E HA -0.114 4.236 4.350 0.000 0.000 0.193 32 E C 2.316 178.850 176.600 -0.111 0.000 0.989 32 E CA 0.850 57.215 56.400 -0.058 0.000 0.800 32 E CB 0.118 29.786 29.700 -0.052 0.000 0.746 32 E HN 0.139 nan 8.360 nan 0.000 0.452 33 V N 1.275 121.071 119.914 -0.197 0.000 2.343 33 V HA -0.277 3.843 4.120 0.000 0.000 0.247 33 V C 2.284 178.201 176.094 -0.295 0.000 1.051 33 V CA 1.868 63.950 62.300 -0.363 0.000 1.036 33 V CB -0.683 30.664 31.823 -0.793 0.000 0.654 33 V HN 0.333 nan 8.190 nan 0.000 0.451 34 A N -0.853 121.857 122.820 -0.183 0.000 1.898 34 A HA -0.210 4.110 4.320 0.000 0.000 0.216 34 A C 2.194 179.752 177.584 -0.042 0.000 1.181 34 A CA 1.442 53.441 52.037 -0.063 0.000 0.620 34 A CB -0.421 18.599 19.000 0.032 0.000 0.819 34 A HN 0.514 nan 8.150 nan 0.000 0.442 35 Q N -0.280 119.496 119.800 -0.039 0.000 2.050 35 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 35 Q C 2.465 178.447 176.000 -0.030 0.000 0.980 35 Q CA 1.672 57.461 55.803 -0.023 0.000 0.840 35 Q CB -1.006 27.723 28.738 -0.015 0.000 0.898 35 Q HN 0.632 nan 8.270 nan 0.000 0.424 36 A N 0.858 123.648 122.820 -0.050 0.000 1.892 36 A HA -0.229 4.091 4.320 0.000 0.000 0.218 36 A C 2.501 180.064 177.584 -0.036 0.000 1.188 36 A CA 2.216 54.225 52.037 -0.046 0.000 0.631 36 A CB -0.725 18.234 19.000 -0.068 0.000 0.822 36 A HN 0.368 nan 8.150 nan 0.000 0.447 37 S N -0.261 115.409 115.700 -0.050 0.000 2.348 37 S HA -0.112 4.358 4.470 0.000 0.000 0.221 37 S C 1.845 176.445 174.600 0.000 0.000 1.033 37 S CA 1.526 59.711 58.200 -0.024 0.000 1.010 37 S CB -0.530 62.647 63.200 -0.039 0.000 0.891 37 S HN 0.531 nan 8.310 nan 0.000 0.442 38 I N 1.545 122.115 120.570 0.000 0.000 2.226 38 I HA -0.152 4.018 4.170 0.000 0.000 0.245 38 I C 2.696 178.816 176.117 0.006 0.000 1.100 38 I CA 1.222 62.528 61.300 0.010 0.000 1.374 38 I CB -0.853 37.154 38.000 0.012 0.000 1.057 38 I HN 0.380 nan 8.210 nan 0.000 0.413 39 G N 0.356 109.155 108.800 -0.002 0.000 2.422 39 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 39 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 39 G C 1.842 176.741 174.900 -0.001 0.000 1.146 39 G CA 0.816 45.914 45.100 -0.003 0.000 0.769 39 G HN 0.495 nan 8.290 nan 0.000 0.547 40 A N 1.073 123.893 122.820 0.001 0.000 1.897 40 A HA 0.379 4.699 4.320 0.000 0.000 0.215 40 A C 2.799 180.391 177.584 0.013 0.000 1.181 40 A CA 1.987 54.028 52.037 0.007 0.000 0.620 40 A CB -0.710 18.298 19.000 0.012 0.000 0.821 40 A HN 0.714 nan 8.150 nan 0.000 0.443 41 A N 0.024 122.854 122.820 0.016 0.000 1.902 41 A HA -0.181 4.139 4.320 0.000 0.000 0.217 41 A C 1.889 179.480 177.584 0.012 0.000 1.181 41 A CA 1.674 53.722 52.037 0.019 0.000 0.623 41 A CB -0.532 18.482 19.000 0.023 0.000 0.818 41 A HN 0.630 nan 8.150 nan 0.000 0.443 42 E N -0.350 119.856 120.200 0.009 0.000 2.150 42 E HA -0.057 4.293 4.350 0.000 0.000 0.193 42 E C 2.095 178.697 176.600 0.003 0.000 0.985 42 E CA 0.776 57.179 56.400 0.006 0.000 0.814 42 E CB -0.233 29.470 29.700 0.004 0.000 0.752 42 E HN 0.627 nan 8.360 nan 0.000 0.466 43 A N 0.097 122.919 122.820 0.003 0.000 2.119 43 A HA 0.117 4.437 4.320 0.000 0.000 0.217 43 A C 1.802 179.388 177.584 0.004 0.000 1.153 43 A CA 1.254 53.292 52.037 0.001 0.000 0.692 43 A CB -0.041 18.959 19.000 -0.001 0.000 0.799 43 A HN 0.378 nan 8.150 nan 0.000 0.458 44 G N -2.926 105.878 108.800 0.007 0.000 2.370 44 G HA2 0.247 4.207 3.960 0.000 0.000 0.174 44 G HA3 0.247 4.207 3.960 0.000 0.000 0.174 44 G C 0.274 175.182 174.900 0.013 0.000 1.002 44 G CA -0.037 45.068 45.100 0.008 0.000 0.730 44 G HN 1.340 nan 8.290 nan 0.000 0.497 45 A N 0.712 123.544 122.820 0.019 0.000 2.451 45 A HA 0.764 5.084 4.320 0.000 0.000 0.266 45 A C 1.474 179.076 177.584 0.030 0.000 1.119 45 A CA 1.215 53.270 52.037 0.030 0.000 0.786 45 A CB 0.781 19.805 19.000 0.039 0.000 1.061 45 A HN 1.601 nan 8.150 nan 0.000 0.503 46 A N 2.906 125.742 122.820 0.028 0.000 2.123 46 A HA 0.419 4.739 4.320 0.000 0.000 0.214 46 A C 0.588 178.189 177.584 0.028 0.000 1.152 46 A CA 0.821 52.868 52.037 0.017 0.000 0.728 46 A CB 0.095 19.093 19.000 -0.003 0.000 0.814 46 A HN 0.838 nan 8.150 nan 0.000 0.464 47 V N 1.757 121.706 119.914 0.059 0.000 2.577 47 V HA 0.382 4.502 4.120 0.000 0.000 0.303 47 V C -1.134 175.033 176.094 0.121 0.000 1.042 47 V CA -0.625 61.731 62.300 0.094 0.000 0.872 47 V CB 1.812 33.717 31.823 0.138 0.000 0.998 47 V HN 0.238 nan 8.190 nan 0.000 0.423 48 I N 3.615 124.259 120.570 0.124 0.000 2.354 48 I HA 0.355 4.525 4.170 0.000 0.000 0.286 48 I C -0.151 176.077 176.117 0.186 0.000 1.007 48 I CA -0.376 61.004 61.300 0.134 0.000 1.167 48 I CB 1.110 39.163 38.000 0.090 0.000 1.320 48 I HN 0.783 nan 8.210 nan 0.000 0.458 49 H N 7.146 126.286 119.070 0.117 0.000 2.652 49 H HA 0.625 5.181 4.556 0.000 0.000 0.298 49 H C -1.302 174.133 175.328 0.178 0.000 1.076 49 H CA -0.250 55.890 56.048 0.153 0.000 1.360 49 H CB 0.899 30.758 29.762 0.162 0.000 1.421 49 H HN 0.507 nan 8.280 nan 0.000 0.464 50 L N 6.106 127.362 121.223 0.054 0.000 2.365 50 L HA 0.417 4.757 4.340 0.000 0.000 0.273 50 L C -0.267 176.756 176.870 0.255 0.000 1.000 50 L CA -0.657 54.286 54.840 0.172 0.000 0.819 50 L CB 1.831 44.013 42.059 0.205 0.000 1.284 50 L HN 0.749 nan 8.230 nan 0.000 0.418 51 H N 0.942 120.068 119.070 0.093 0.000 2.797 51 H HA 0.775 5.331 4.556 0.000 0.000 0.362 51 H C -0.783 174.452 175.328 -0.156 0.000 1.183 51 H CA -1.083 55.022 56.048 0.095 0.000 1.197 51 H CB 2.401 32.206 29.762 0.072 0.000 1.835 51 H HN 0.661 nan 8.280 nan 0.000 0.567 52 A N 1.455 124.133 122.820 -0.238 0.000 2.355 52 A HA 0.647 4.967 4.320 0.000 0.000 0.324 52 A C -0.323 177.160 177.584 -0.169 0.000 1.117 52 A CA -0.675 51.152 52.037 -0.349 0.000 0.785 52 A CB 1.366 19.835 19.000 -0.884 0.000 1.254 52 A HN 0.701 nan 8.150 nan 0.000 0.453 53 R N 0.405 120.821 120.500 -0.140 0.000 2.892 53 R HA 0.391 4.731 4.340 0.000 0.000 0.265 53 R C -1.272 174.941 176.300 -0.144 0.000 1.025 53 R CA -0.947 55.063 56.100 -0.150 0.000 0.982 53 R CB 1.432 31.653 30.300 -0.131 0.000 1.185 53 R HN 0.792 nan 8.270 nan 0.000 0.484 54 D N 2.301 122.588 120.400 -0.189 0.000 2.348 54 D HA 0.069 4.709 4.640 0.000 0.000 0.253 54 D C -1.535 174.692 176.300 -0.122 0.000 1.161 54 D CA -1.928 51.975 54.000 -0.162 0.000 0.876 54 D CB 1.383 42.049 40.800 -0.224 0.000 1.160 54 D HN 0.178 nan 8.370 nan 0.000 0.459 55 P HA -0.045 nan 4.420 nan 0.000 0.226 55 P C 0.895 178.169 177.300 -0.042 0.000 1.153 55 P CA 0.616 63.686 63.100 -0.049 0.000 0.777 55 P CB 0.585 32.269 31.700 -0.026 0.000 0.794 56 R N 0.800 121.266 120.500 -0.057 0.000 2.080 56 R HA -0.036 4.304 4.340 0.000 0.000 0.222 56 R C 1.477 177.737 176.300 -0.065 0.000 1.107 56 R CA 1.817 57.898 56.100 -0.032 0.000 0.980 56 R CB -0.566 29.719 30.300 -0.025 0.000 0.879 56 R HN 0.301 nan 8.270 nan 0.000 0.439 57 D N -3.125 117.171 120.400 -0.173 0.000 2.525 57 D HA 0.183 4.823 4.640 0.000 0.000 0.231 57 D C 0.906 177.102 176.300 -0.174 0.000 1.216 57 D CA 0.481 54.236 54.000 -0.408 0.000 0.813 57 D CB 0.417 40.999 40.800 -0.364 0.000 1.108 57 D HN 0.172 nan 8.370 nan 0.000 0.524 58 G N 1.219 109.943 108.800 -0.128 0.000 2.179 58 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 58 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 58 G C 0.315 175.070 174.900 -0.242 0.000 0.977 58 G CA 0.172 45.246 45.100 -0.042 0.000 0.641 58 G HN 0.630 nan 8.290 nan 0.000 0.533 59 R N 1.135 121.184 120.500 -0.752 0.000 2.537 59 R HA 0.346 4.686 4.340 0.000 0.000 0.280 59 R C -2.148 173.722 176.300 -0.717 0.000 1.058 59 R CA -1.065 54.141 56.100 -1.490 0.000 1.057 59 R CB 0.291 29.657 30.300 -1.557 0.000 0.973 59 R HN 0.093 nan 8.270 nan 0.000 0.438 60 P HA -0.013 nan 4.420 nan 0.000 0.267 60 P C -1.014 176.166 177.300 -0.200 0.000 1.200 60 P CA 0.308 63.251 63.100 -0.262 0.000 0.772 60 P CB 0.938 32.549 31.700 -0.148 0.000 0.855 61 T N 1.853 116.349 114.554 -0.097 0.000 3.032 61 T HA 0.192 4.542 4.350 0.000 0.000 0.312 61 T C -0.327 174.416 174.700 0.071 0.000 1.078 61 T CA -0.493 61.578 62.100 -0.048 0.000 1.028 61 T CB 0.715 69.534 68.868 -0.082 0.000 1.091 61 T HN 0.126 nan 8.240 nan 0.000 0.457 62 Q N 2.398 122.270 119.800 0.120 0.000 2.189 62 Q HA 0.168 4.508 4.340 0.000 0.000 0.221 62 Q C -0.276 175.850 176.000 0.209 0.000 0.848 62 Q CA -0.220 55.725 55.803 0.238 0.000 1.007 62 Q CB 0.444 29.269 28.738 0.144 0.000 1.116 62 Q HN 0.707 nan 8.270 nan 0.000 0.481 63 D N 1.250 121.745 120.400 0.159 0.000 2.371 63 D HA 0.042 4.682 4.640 0.000 0.000 0.256 63 D C -1.703 174.722 176.300 0.208 0.000 1.193 63 D CA -1.823 52.240 54.000 0.106 0.000 0.881 63 D CB 1.552 42.376 40.800 0.039 0.000 1.143 63 D HN -0.064 nan 8.370 nan 0.000 0.473 64 P HA -0.137 nan 4.420 nan 0.000 0.217 64 P C 0.986 178.422 177.300 0.227 0.000 1.148 64 P CA 1.556 64.754 63.100 0.164 0.000 0.828 64 P CB 0.098 31.670 31.700 -0.212 0.000 0.783 65 A N 0.176 123.037 122.820 0.069 0.000 2.024 65 A HA -0.158 4.162 4.320 0.000 0.000 0.220 65 A C 2.262 179.869 177.584 0.039 0.000 1.164 65 A CA 1.991 54.051 52.037 0.039 0.000 0.643 65 A CB -1.527 17.467 19.000 -0.010 0.000 0.806 65 A HN 0.232 nan 8.150 nan 0.000 0.451 66 A N -1.994 120.864 122.820 0.063 0.000 2.119 66 A HA 0.191 4.511 4.320 0.000 0.000 0.217 66 A C 1.573 178.986 177.584 -0.284 0.000 1.153 66 A CA 1.035 53.035 52.037 -0.062 0.000 0.692 66 A CB -0.538 18.417 19.000 -0.075 0.000 0.799 66 A HN 0.484 nan 8.150 nan 0.000 0.458 67 F N -1.222 118.504 119.950 -0.374 0.000 2.731 67 F HA 0.305 4.832 4.527 0.000 0.000 0.298 67 F C 2.383 177.653 175.800 -0.883 0.000 1.106 67 F CA 0.192 57.596 58.000 -0.994 0.000 1.329 67 F CB -0.080 38.468 39.000 -0.753 0.000 1.100 67 F HN 0.200 nan 8.300 nan 0.000 0.592 68 A N 0.222 122.937 122.820 -0.175 0.000 1.978 68 A HA -0.202 4.118 4.320 0.000 0.000 0.220 68 A C 2.053 179.564 177.584 -0.121 0.000 1.170 68 A CA 2.025 54.029 52.037 -0.054 0.000 0.636 68 A CB -0.477 18.561 19.000 0.062 0.000 0.810 68 A HN 0.432 nan 8.150 nan 0.000 0.448 69 E N -1.077 119.024 120.200 -0.165 0.000 2.057 69 E HA -0.008 4.342 4.350 0.000 0.000 0.190 69 E C 1.764 178.335 176.600 -0.047 0.000 0.969 69 E CA 1.071 57.431 56.400 -0.067 0.000 0.812 69 E CB -0.300 29.396 29.700 -0.007 0.000 0.777 69 E HN 0.817 nan 8.360 nan 0.000 0.455 70 F N 1.066 120.977 119.950 -0.064 0.000 2.186 70 F HA -0.047 4.481 4.527 0.000 0.000 0.299 70 F C 1.828 177.565 175.800 -0.106 0.000 1.090 70 F CA 0.729 58.683 58.000 -0.077 0.000 1.307 70 F CB -0.790 38.155 39.000 -0.092 0.000 1.019 70 F HN -0.108 nan 8.300 nan 0.000 0.489 71 L N 1.136 122.214 121.223 -0.242 0.000 1.956 71 L HA -0.151 4.189 4.340 0.000 0.000 0.216 71 L C 0.058 176.890 176.870 -0.064 0.000 1.073 71 L CA 1.996 56.618 54.840 -0.362 0.000 0.762 71 L CB -2.282 39.084 42.059 -1.155 0.000 0.889 71 L HN 0.134 nan 8.230 nan 0.000 0.433 72 P HA -0.187 nan 4.420 nan 0.000 0.220 72 P C 1.392 178.772 177.300 0.134 0.000 1.148 72 P CA 1.422 64.640 63.100 0.197 0.000 0.803 72 P CB -0.161 31.631 31.700 0.153 0.000 0.782 73 R N 0.034 120.593 120.500 0.099 0.000 2.075 73 R HA -0.033 4.307 4.340 0.000 0.000 0.232 73 R C 2.401 178.759 176.300 0.096 0.000 1.126 73 R CA 1.113 57.267 56.100 0.090 0.000 0.963 73 R CB -0.708 29.644 30.300 0.087 0.000 0.858 73 R HN 0.110 nan 8.270 nan 0.000 0.435 74 I N 0.764 121.405 120.570 0.118 0.000 2.252 74 I HA -0.254 3.916 4.170 0.000 0.000 0.245 74 I C 2.548 178.736 176.117 0.119 0.000 1.102 74 I CA 1.249 62.614 61.300 0.108 0.000 1.385 74 I CB -0.274 37.797 38.000 0.119 0.000 1.064 74 I HN 0.208 nan 8.210 nan 0.000 0.414 75 K N 0.876 121.379 120.400 0.172 0.000 2.103 75 K HA -0.169 4.151 4.320 0.000 0.000 0.207 75 K C 2.114 178.769 176.600 0.091 0.000 1.048 75 K CA 1.810 58.196 56.287 0.166 0.000 0.930 75 K CB 0.016 32.665 32.500 0.248 0.000 0.716 75 K HN 0.188 nan 8.250 nan 0.000 0.444 76 S N 0.902 116.653 115.700 0.085 0.000 2.453 76 S HA 0.015 4.485 4.470 0.000 0.000 0.231 76 S C 1.121 175.746 174.600 0.043 0.000 1.005 76 S CA 0.683 58.916 58.200 0.054 0.000 0.949 76 S CB -0.039 63.193 63.200 0.053 0.000 0.774 76 S HN 0.387 nan 8.310 nan 0.000 0.510 77 N N 0.336 119.065 118.700 0.049 0.000 2.220 77 N HA 0.103 4.843 4.740 0.000 0.000 0.195 77 N C 0.109 175.638 175.510 0.033 0.000 1.123 77 N CA 0.301 53.373 53.050 0.037 0.000 0.874 77 N CB 1.196 39.705 38.487 0.037 0.000 0.995 77 N HN 0.251 nan 8.380 nan 0.000 0.498 78 T N -0.690 113.887 114.554 0.039 0.000 2.889 78 T HA 0.189 4.540 4.350 0.000 0.000 0.315 78 T C -1.110 173.610 174.700 0.033 0.000 1.291 78 T CA -0.451 61.668 62.100 0.032 0.000 1.028 78 T CB 1.639 70.528 68.868 0.035 0.000 1.235 78 T HN -0.251 nan 8.240 nan 0.000 0.491 79 D N 1.569 121.982 120.400 0.022 0.000 2.339 79 D HA 0.327 4.967 4.640 0.000 0.000 0.217 79 D C 1.005 177.316 176.300 0.018 0.000 1.050 79 D CA 0.143 54.151 54.000 0.014 0.000 0.856 79 D CB 0.202 41.003 40.800 0.002 0.000 0.922 79 D HN 0.751 nan 8.370 nan 0.000 0.518 80 A N 0.464 123.301 122.820 0.028 0.000 2.520 80 A HA 0.135 4.455 4.320 0.000 0.000 0.235 80 A C 0.548 178.158 177.584 0.043 0.000 1.065 80 A CA -0.133 51.924 52.037 0.032 0.000 0.764 80 A CB 0.459 19.484 19.000 0.041 0.000 1.002 80 A HN 0.008 nan 8.150 nan 0.000 0.502 81 V N 3.861 123.796 119.914 0.035 0.000 2.479 81 V HA 0.064 4.184 4.120 0.000 0.000 0.281 81 V C 0.502 176.643 176.094 0.078 0.000 1.031 81 V CA 0.282 62.606 62.300 0.041 0.000 1.038 81 V CB 0.097 31.925 31.823 0.010 0.000 0.981 81 V HN 0.593 nan 8.190 nan 0.000 0.478 82 I N 5.256 125.891 120.570 0.108 0.000 2.396 82 I HA 0.217 4.387 4.170 0.000 0.000 0.289 82 I C 0.335 176.510 176.117 0.098 0.000 1.056 82 I CA 0.147 61.524 61.300 0.129 0.000 1.365 82 I CB 0.645 38.772 38.000 0.212 0.000 1.407 82 I HN 0.613 nan 8.210 nan 0.000 0.509 83 N N 8.612 127.360 118.700 0.081 0.000 2.483 83 N HA 0.411 5.151 4.740 0.000 0.000 0.267 83 N C -1.318 174.163 175.510 -0.048 0.000 0.998 83 N CA -0.449 52.629 53.050 0.047 0.000 0.918 83 N CB 1.035 39.599 38.487 0.130 0.000 1.215 83 N HN 0.457 nan 8.380 nan 0.000 0.500 84 L N 1.484 122.665 121.223 -0.071 0.000 2.307 84 L HA 0.398 4.738 4.340 0.000 0.000 0.282 84 L C 1.163 177.921 176.870 -0.186 0.000 1.051 84 L CA -0.827 53.938 54.840 -0.124 0.000 0.804 84 L CB 1.509 43.479 42.059 -0.148 0.000 1.197 84 L HN 0.406 nan 8.230 nan 0.000 0.431 85 T N 0.036 114.416 114.554 -0.290 0.000 2.930 85 T HA 0.109 4.459 4.350 0.000 0.000 0.306 85 T C 0.998 175.628 174.700 -0.116 0.000 1.045 85 T CA 0.124 62.047 62.100 -0.295 0.000 1.134 85 T CB 0.571 69.007 68.868 -0.720 0.000 0.961 85 T HN 0.862 nan 8.240 nan 0.000 0.545 86 T N 0.965 115.515 114.554 -0.006 0.000 3.044 86 T HA 0.321 4.671 4.350 0.000 0.000 0.260 86 T C 1.722 176.477 174.700 0.091 0.000 1.019 86 T CA 0.342 62.467 62.100 0.041 0.000 0.921 86 T CB 0.218 69.127 68.868 0.068 0.000 1.053 86 T HN 0.595 nan 8.240 nan 0.000 0.533 87 G N 1.078 109.962 108.800 0.140 0.000 2.486 87 G HA2 0.452 4.412 3.960 0.000 0.000 0.210 87 G HA3 0.452 4.412 3.960 0.000 0.000 0.210 87 G C 1.225 176.254 174.900 0.216 0.000 1.168 87 G CA 0.337 45.626 45.100 0.314 0.000 0.820 87 G HN 0.943 nan 8.290 nan 0.000 0.544 88 G N -0.308 108.562 108.800 0.116 0.000 2.611 88 G HA2 -0.262 3.699 3.960 0.000 0.000 0.301 88 G HA3 -0.262 3.699 3.960 0.000 0.000 0.301 88 G C 0.502 175.506 174.900 0.174 0.000 1.233 88 G CA 0.702 45.894 45.100 0.154 0.000 0.993 88 G HN 1.372 nan 8.290 nan 0.000 0.553 89 S N 1.355 117.103 115.700 0.079 0.000 2.480 89 S HA 0.623 5.093 4.470 0.000 0.000 0.286 89 S C -0.785 173.711 174.600 -0.173 0.000 1.180 89 S CA -0.467 57.723 58.200 -0.017 0.000 1.075 89 S CB 1.688 64.961 63.200 0.123 0.000 0.996 89 S HN 0.353 nan 8.310 nan 0.000 0.487 90 P HA -0.077 nan 4.420 nan 0.000 0.221 90 P C 0.210 177.336 177.300 -0.290 0.000 1.145 90 P CA 1.088 63.808 63.100 -0.634 0.000 0.795 90 P CB -0.044 30.893 31.700 -1.271 0.000 0.775 94 V N 1.761 121.679 119.914 0.006 0.000 3.133 94 V HA 0.418 4.538 4.120 0.000 0.000 0.305 94 V C 1.554 177.638 176.094 -0.016 0.000 1.084 94 V CA 0.568 62.866 62.300 -0.003 0.000 1.089 94 V CB 0.378 32.177 31.823 -0.040 0.000 1.073 94 V HN 1.218 nan 8.190 nan 0.000 0.477 95 E N -0.522 119.681 120.200 0.005 0.000 4.205 95 E HA -0.352 3.998 4.350 0.000 0.000 0.310 95 E C 1.541 178.161 176.600 0.033 0.000 0.654 95 E CA 1.448 57.860 56.400 0.021 0.000 1.279 95 E CB -1.098 28.549 29.700 -0.088 0.000 1.720 95 E HN 0.938 nan 8.360 nan 0.000 0.403 96 E N 1.169 121.381 120.200 0.019 0.000 2.060 96 E HA 0.064 4.414 4.350 0.000 0.000 0.189 96 E C 1.687 178.309 176.600 0.037 0.000 0.974 96 E CA 1.071 57.483 56.400 0.021 0.000 0.808 96 E CB -0.397 29.313 29.700 0.017 0.000 0.768 96 E HN 0.343 nan 8.360 nan 0.000 0.453 97 R N -0.577 119.951 120.500 0.047 0.000 2.159 97 R HA 0.049 4.389 4.340 0.000 0.000 0.237 97 R C 2.340 178.671 176.300 0.052 0.000 1.131 97 R CA 1.284 57.420 56.100 0.060 0.000 0.982 97 R CB -0.338 30.008 30.300 0.077 0.000 0.868 97 R HN 0.359 nan 8.270 nan 0.000 0.453 98 L N 0.071 121.331 121.223 0.062 0.000 2.492 98 L HA -0.014 4.326 4.340 0.000 0.000 0.223 98 L C 2.151 179.044 176.870 0.039 0.000 1.132 98 L CA 0.219 55.102 54.840 0.072 0.000 0.850 98 L CB -0.084 42.062 42.059 0.145 0.000 0.966 98 L HN 0.046 nan 8.230 nan 0.000 0.454 99 R N 0.496 121.008 120.500 0.020 0.000 2.094 99 R HA -0.169 4.171 4.340 0.000 0.000 0.239 99 R C -0.277 175.994 176.300 -0.049 0.000 1.137 99 R CA 1.754 57.847 56.100 -0.011 0.000 0.943 99 R CB -2.073 28.213 30.300 -0.023 0.000 0.850 99 R HN 0.322 nan 8.270 nan 0.000 0.433 100 P HA -0.054 nan 4.420 nan 0.000 0.216 100 P C 1.102 178.375 177.300 -0.044 0.000 1.153 100 P CA 1.771 64.772 63.100 -0.165 0.000 0.848 100 P CB -0.140 31.205 31.700 -0.592 0.000 0.787 101 A N -0.444 122.343 122.820 -0.055 0.000 1.930 101 A HA -0.158 4.162 4.320 0.000 0.000 0.217 101 A C 2.237 179.824 177.584 0.004 0.000 1.175 101 A CA 2.415 54.445 52.037 -0.012 0.000 0.627 101 A CB -1.935 17.067 19.000 0.004 0.000 0.815 101 A HN 0.348 nan 8.150 nan 0.000 0.443 102 T N -3.472 111.083 114.554 0.002 0.000 2.942 102 T HA -0.118 4.232 4.350 0.000 0.000 0.265 102 T C 1.830 176.511 174.700 -0.031 0.000 1.062 102 T CA 1.608 63.704 62.100 -0.007 0.000 1.139 102 T CB -0.490 68.387 68.868 0.014 0.000 0.883 102 T HN 0.621 nan 8.240 nan 0.000 0.468 103 H N 0.479 119.456 119.070 -0.155 0.000 2.333 103 H HA 0.199 4.755 4.556 0.000 0.000 0.302 103 H C 0.215 175.389 175.328 -0.256 0.000 1.075 103 H CA 0.854 56.736 56.048 -0.277 0.000 1.348 103 H CB -0.325 29.137 29.762 -0.499 0.000 1.393 103 H HN 0.416 nan 8.280 nan 0.000 0.509 107 E N -0.314 119.871 120.200 -0.024 0.000 2.077 107 E HA 0.018 4.368 4.350 0.000 0.000 0.193 107 E C 0.356 176.888 176.600 -0.113 0.000 0.989 107 E CA 0.918 57.274 56.400 -0.074 0.000 0.800 107 E CB 0.135 29.802 29.700 -0.055 0.000 0.746 107 E HN 0.216 nan 8.360 nan 0.000 0.452 108 L N -0.463 120.716 121.223 -0.073 0.000 2.388 108 L HA 0.613 4.953 4.340 0.000 0.000 0.264 108 L C -1.148 175.680 176.870 -0.070 0.000 0.998 108 L CA -0.892 53.895 54.840 -0.088 0.000 0.817 108 L CB 2.159 44.227 42.059 0.013 0.000 1.338 108 L HN -0.077 nan 8.230 nan 0.000 0.414 109 A N 1.200 123.961 122.820 -0.097 0.000 2.449 109 A HA 0.714 5.034 4.320 0.000 0.000 0.302 109 A C -0.463 177.196 177.584 0.125 0.000 1.048 109 A CA -0.492 51.546 52.037 0.002 0.000 0.708 109 A CB 1.881 20.898 19.000 0.028 0.000 1.274 109 A HN 0.647 nan 8.150 nan 0.000 0.410 110 S N 0.856 116.625 115.700 0.114 0.000 2.601 110 S HA 0.659 5.129 4.470 0.000 0.000 0.271 110 S C -0.532 174.164 174.600 0.161 0.000 1.305 110 S CA -0.281 58.026 58.200 0.178 0.000 1.022 110 S CB 1.108 64.473 63.200 0.275 0.000 0.940 110 S HN 1.679 nan 8.310 nan 0.000 0.525 111 L N 3.025 124.313 121.223 0.108 0.000 2.491 111 L HA 0.496 4.836 4.340 0.000 0.000 0.267 111 L C -0.522 176.387 176.870 0.065 0.000 0.971 111 L CA -0.361 54.483 54.840 0.007 0.000 0.857 111 L CB 1.396 43.320 42.059 -0.225 0.000 1.226 111 L HN 0.959 nan 8.230 nan 0.000 0.408 118 F N 0.782 120.724 119.950 -0.014 0.000 2.646 118 F HA 0.480 5.007 4.527 0.000 0.000 0.364 118 F C 0.644 176.401 175.800 -0.072 0.000 1.137 118 F CA -0.559 57.395 58.000 -0.076 0.000 1.085 118 F CB 1.440 40.332 39.000 -0.180 0.000 1.331 118 F HN 0.551 nan 8.300 nan 0.000 0.472 119 G N 5.239 113.994 108.800 -0.076 0.000 2.546 119 G HA2 0.405 4.365 3.960 0.000 0.000 0.320 119 G HA3 0.405 4.365 3.960 0.000 0.000 0.320 119 G C 0.489 175.217 174.900 -0.286 0.000 0.984 119 G CA -0.263 44.722 45.100 -0.192 0.000 1.183 119 G HN 0.728 nan 8.290 nan 0.000 0.443 120 L N 2.451 123.595 121.223 -0.131 0.000 2.513 120 L HA 0.062 4.402 4.340 0.000 0.000 0.222 120 L C 2.296 179.140 176.870 -0.043 0.000 1.096 120 L CA 0.002 54.805 54.840 -0.061 0.000 0.857 120 L CB -0.296 41.766 42.059 0.005 0.000 1.026 120 L HN 0.783 nan 8.230 nan 0.000 0.469 121 Y N -0.072 120.266 120.300 0.063 0.000 2.256 121 Y HA 0.035 4.585 4.550 0.000 0.000 0.288 121 Y C -1.211 174.748 175.900 0.099 0.000 1.155 121 Y CA -0.765 57.379 58.100 0.072 0.000 1.203 121 Y CB -2.731 35.760 38.460 0.052 0.000 0.980 121 Y HN 0.144 nan 8.280 nan 0.000 0.530 125 E N 0.569 120.864 120.200 0.159 0.000 2.299 125 E HA -0.030 4.321 4.350 0.000 0.000 0.193 125 E C 1.927 178.532 176.600 0.008 0.000 0.998 125 E CA 0.676 57.125 56.400 0.082 0.000 0.851 125 E CB 0.368 30.110 29.700 0.070 0.000 0.795 125 E HN 0.258 nan 8.360 nan 0.000 0.492 126 R N -0.291 120.186 120.500 -0.037 0.000 2.225 126 R HA 0.111 4.451 4.340 0.000 0.000 0.194 126 R C -0.395 175.626 176.300 -0.465 0.000 0.957 126 R CA 0.230 56.154 56.100 -0.294 0.000 1.042 126 R CB 0.467 30.486 30.300 -0.467 0.000 1.004 126 R HN -0.077 nan 8.270 nan 0.000 0.509 127 F N 0.719 120.708 119.950 0.065 0.000 2.427 127 F HA 0.427 4.954 4.527 0.000 0.000 0.348 127 F C 0.505 176.222 175.800 -0.138 0.000 1.125 127 F CA -0.729 57.228 58.000 -0.072 0.000 0.989 127 F CB 2.131 41.122 39.000 -0.014 0.000 1.165 127 F HN -0.205 nan 8.300 nan 0.000 0.442 128 K N 1.251 121.571 120.400 -0.133 0.000 2.464 128 K HA 0.186 4.506 4.320 0.000 0.000 0.206 128 K C -0.221 176.244 176.600 -0.224 0.000 1.186 128 K CA 0.069 56.312 56.287 -0.074 0.000 0.990 128 K CB 1.054 33.552 32.500 -0.003 0.000 1.003 128 K HN 0.561 nan 8.250 nan 0.000 0.562 129 E N 0.785 120.714 120.200 -0.451 0.000 2.171 129 E HA 0.361 4.711 4.350 0.000 0.000 0.271 129 E C -1.238 174.963 176.600 -0.665 0.000 0.916 129 E CA -0.582 55.604 56.400 -0.356 0.000 0.774 129 E CB 1.298 30.883 29.700 -0.192 0.000 1.128 129 E HN -0.113 nan 8.360 nan 0.000 0.403 130 F N 0.403 120.316 119.950 -0.062 0.000 2.529 130 F HA 0.352 4.879 4.527 0.000 0.000 0.320 130 F C 0.866 176.567 175.800 -0.164 0.000 1.118 130 F CA -0.742 57.185 58.000 -0.122 0.000 0.915 130 F CB 1.724 40.630 39.000 -0.158 0.000 1.161 130 F HN 0.594 nan 8.300 nan 0.000 0.445 131 A N 1.674 124.456 122.820 -0.062 0.000 2.014 131 A HA -0.002 4.318 4.320 0.000 0.000 0.218 131 A C 0.478 177.775 177.584 -0.478 0.000 1.163 131 A CA 1.071 52.936 52.037 -0.286 0.000 0.652 131 A CB -0.501 18.265 19.000 -0.389 0.000 0.808 131 A HN 0.682 nan 8.150 nan 0.000 0.449 132 H N -2.447 116.584 119.070 -0.066 0.000 2.572 132 H HA 0.377 4.933 4.556 0.000 0.000 0.359 132 H C 1.249 176.442 175.328 -0.224 0.000 1.134 132 H CA -0.141 55.843 56.048 -0.106 0.000 1.187 132 H CB 1.589 31.308 29.762 -0.071 0.000 1.597 132 H HN 0.135 nan 8.280 nan 0.000 0.524 133 G N 1.762 110.579 108.800 0.027 0.000 2.443 133 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 133 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 133 G C 1.391 176.254 174.900 -0.062 0.000 1.131 133 G CA 0.171 45.258 45.100 -0.022 0.000 0.775 133 G HN 0.844 nan 8.290 nan 0.000 0.547 134 W N 1.429 122.725 121.300 -0.006 0.000 2.392 134 W HA -0.002 4.658 4.660 0.000 0.000 0.279 134 W C 1.456 177.916 176.519 -0.099 0.000 1.225 134 W CA 0.937 58.246 57.345 -0.059 0.000 1.233 134 W CB -0.542 28.874 29.460 -0.072 0.000 1.122 134 W HN 0.368 nan 8.180 nan 0.000 0.561 135 E N 1.023 120.571 120.200 -1.087 0.000 2.031 135 E HA -0.237 4.113 4.350 0.000 0.000 0.193 135 E C 2.355 178.474 176.600 -0.802 0.000 0.994 135 E CA 1.625 57.274 56.400 -1.251 0.000 0.800 135 E CB -0.525 28.454 29.700 -1.201 0.000 0.752 135 E HN 0.211 nan 8.360 nan 0.000 0.447 136 R N 1.253 121.233 120.500 -0.866 0.000 2.081 136 R HA -0.183 4.157 4.340 0.000 0.000 0.235 136 R C 2.006 178.160 176.300 -0.242 0.000 1.131 136 R CA 1.619 57.339 56.100 -0.634 0.000 0.960 136 R CB 0.012 30.059 30.300 -0.421 0.000 0.856 136 R HN 0.201 nan 8.270 nan 0.000 0.436 137 E N -1.079 119.031 120.200 -0.149 0.000 2.110 137 E HA -0.254 4.096 4.350 0.000 0.000 0.193 137 E C 1.859 178.449 176.600 -0.017 0.000 0.988 137 E CA 1.465 57.837 56.400 -0.047 0.000 0.804 137 E CB -0.244 29.449 29.700 -0.011 0.000 0.745 137 E HN 0.544 nan 8.360 nan 0.000 0.458 138 H N 1.044 120.068 119.070 -0.076 0.000 2.319 138 H HA -0.101 4.455 4.556 0.000 0.000 0.299 138 H C 1.957 177.380 175.328 0.157 0.000 1.092 138 H CA 1.636 57.676 56.048 -0.013 0.000 1.302 138 H CB -0.150 29.742 29.762 0.216 0.000 1.373 138 H HN 0.036 nan 8.280 nan 0.000 0.497 139 L N -0.296 120.934 121.223 0.010 0.000 2.023 139 L HA -0.085 4.255 4.340 0.000 0.000 0.205 139 L C 2.670 179.599 176.870 0.099 0.000 1.073 139 L CA 1.564 56.412 54.840 0.013 0.000 0.745 139 L CB -0.492 41.592 42.059 0.043 0.000 0.900 139 L HN 0.314 nan 8.230 nan 0.000 0.435 140 E N 0.972 121.212 120.200 0.068 0.000 2.077 140 E HA -0.203 4.147 4.350 0.000 0.000 0.193 140 E C 2.210 178.863 176.600 0.089 0.000 0.989 140 E CA 1.475 57.924 56.400 0.082 0.000 0.800 140 E CB -0.034 29.682 29.700 0.026 0.000 0.746 140 E HN 0.223 nan 8.360 nan 0.000 0.452 141 R N 0.029 120.590 120.500 0.102 0.000 2.237 141 R HA -0.024 4.316 4.340 0.000 0.000 0.219 141 R C 2.374 178.813 176.300 0.232 0.000 1.080 141 R CA 0.952 57.146 56.100 0.157 0.000 0.995 141 R CB -0.305 30.081 30.300 0.142 0.000 0.875 141 R HN 0.273 nan 8.270 nan 0.000 0.462 142 S N 0.791 116.626 115.700 0.225 0.000 2.442 142 S HA -0.201 4.269 4.470 0.000 0.000 0.236 142 S C 1.938 176.661 174.600 0.204 0.000 1.007 142 S CA 0.877 59.151 58.200 0.123 0.000 0.965 142 S CB -0.199 63.058 63.200 0.094 0.000 0.773 142 S HN 0.320 nan 8.310 nan 0.000 0.504 143 R N 1.294 121.923 120.500 0.215 0.000 2.120 143 R HA -0.083 4.257 4.340 0.000 0.000 0.234 143 R C 0.670 176.996 176.300 0.044 0.000 1.123 143 R CA 1.765 57.909 56.100 0.074 0.000 0.975 143 R CB -0.274 29.830 30.300 -0.326 0.000 0.866 143 R HN 0.409 nan 8.270 nan 0.000 0.446 144 D N -0.192 120.235 120.400 0.044 0.000 2.643 144 D HA 0.215 4.855 4.640 0.000 0.000 0.244 144 D C -0.941 175.389 176.300 0.050 0.000 1.257 144 D CA -0.072 53.951 54.000 0.037 0.000 0.831 144 D CB 0.193 41.005 40.800 0.020 0.000 1.043 144 D HN 0.086 nan 8.370 nan 0.000 0.488 145 L N 0.022 121.278 121.223 0.054 0.000 2.354 145 L HA 0.572 4.912 4.340 0.000 0.000 0.269 145 L C -0.368 176.530 176.870 0.045 0.000 1.005 145 L CA -1.250 53.608 54.840 0.029 0.000 0.819 145 L CB 2.432 44.472 42.059 -0.033 0.000 1.311 145 L HN -0.297 nan 8.230 nan 0.000 0.423 146 V N 1.827 121.772 119.914 0.050 0.000 2.472 146 V HA 0.291 4.411 4.120 0.000 0.000 0.290 146 V C -0.499 175.672 176.094 0.127 0.000 1.037 146 V CA -0.498 61.853 62.300 0.086 0.000 0.908 146 V CB 1.902 33.761 31.823 0.059 0.000 0.985 146 V HN 0.400 nan 8.190 nan 0.000 0.454 147 F N 5.397 125.318 119.950 -0.048 0.000 2.377 147 F HA 0.402 4.929 4.527 0.000 0.000 0.360 147 F C 0.333 176.090 175.800 -0.072 0.000 1.147 147 F CA -1.292 56.638 58.000 -0.118 0.000 1.170 147 F CB 0.332 39.239 39.000 -0.154 0.000 1.339 147 F HN 0.476 nan 8.300 nan 0.000 0.552 148 K N 4.874 125.298 120.400 0.039 0.000 2.276 148 K HA 0.260 4.580 4.320 0.000 0.000 0.285 148 K C -0.838 175.633 176.600 -0.216 0.000 1.062 148 K CA -0.137 56.096 56.287 -0.090 0.000 0.918 148 K CB 0.276 32.762 32.500 -0.025 0.000 1.055 148 K HN 0.560 nan 8.250 nan 0.000 0.477 149 N N 2.953 121.495 118.700 -0.264 0.000 2.710 149 N HA 0.052 4.792 4.740 0.000 0.000 0.244 149 N C -1.216 174.144 175.510 -0.250 0.000 1.321 149 N CA -0.284 52.605 53.050 -0.268 0.000 0.758 149 N CB 1.199 39.463 38.487 -0.372 0.000 1.284 149 N HN 0.726 nan 8.380 nan 0.000 0.530 150 T N -1.707 112.747 114.554 -0.167 0.000 2.701 150 T HA 0.146 4.496 4.350 0.000 0.000 0.303 150 T C 1.532 176.176 174.700 -0.094 0.000 1.030 150 T CA -0.116 61.890 62.100 -0.156 0.000 1.010 150 T CB 0.345 69.193 68.868 -0.032 0.000 1.007 150 T HN 0.102 nan 8.240 nan 0.000 0.532 151 F N 0.708 120.714 119.950 0.094 0.000 2.202 151 F HA 0.065 4.592 4.527 0.000 0.000 0.301 151 F C 2.837 178.790 175.800 0.254 0.000 1.082 151 F CA 1.238 59.379 58.000 0.235 0.000 1.313 151 F CB -1.248 37.836 39.000 0.139 0.000 1.024 151 F HN 0.764 nan 8.300 nan 0.000 0.495 152 A N -0.135 122.865 122.820 0.300 0.000 1.897 152 A HA -0.145 4.175 4.320 0.000 0.000 0.215 152 A C 2.046 179.726 177.584 0.160 0.000 1.181 152 A CA 1.783 53.945 52.037 0.209 0.000 0.620 152 A CB -0.747 18.328 19.000 0.125 0.000 0.821 152 A HN 0.237 nan 8.150 nan 0.000 0.443 153 D N 0.218 120.668 120.400 0.082 0.000 2.104 153 D HA -0.133 4.507 4.640 0.000 0.000 0.194 153 D C 1.867 178.193 176.300 0.044 0.000 0.994 153 D CA 1.305 55.331 54.000 0.042 0.000 0.830 153 D CB -0.355 40.422 40.800 -0.037 0.000 0.959 153 D HN 0.521 nan 8.370 nan 0.000 0.452 154 I N 0.846 121.400 120.570 -0.028 0.000 2.252 154 I HA -0.205 3.965 4.170 0.000 0.000 0.245 154 I C 2.501 178.443 176.117 -0.291 0.000 1.102 154 I CA 0.914 62.084 61.300 -0.218 0.000 1.385 154 I CB -0.186 37.627 38.000 -0.313 0.000 1.064 154 I HN -0.004 nan 8.210 nan 0.000 0.414 155 E N 1.056 121.205 120.200 -0.085 0.000 2.085 155 E HA -0.290 4.060 4.350 0.000 0.000 0.194 155 E C 2.212 178.840 176.600 0.048 0.000 0.994 155 E CA 1.480 57.892 56.400 0.020 0.000 0.801 155 E CB -0.161 29.711 29.700 0.287 0.000 0.743 155 E HN 0.401 nan 8.360 nan 0.000 0.453 156 F N 1.145 121.082 119.950 -0.022 0.000 2.095 156 F HA -0.169 4.358 4.527 0.000 0.000 0.298 156 F C 1.942 177.725 175.800 -0.028 0.000 1.104 156 F CA 1.611 59.605 58.000 -0.010 0.000 1.232 156 F CB -0.110 38.890 39.000 -0.001 0.000 0.987 156 F HN 0.021 nan 8.300 nan 0.000 0.475 157 I N -0.196 120.382 120.570 0.014 0.000 2.202 157 I HA -0.320 3.850 4.170 0.000 0.000 0.242 157 I C 2.402 178.437 176.117 -0.137 0.000 1.091 157 I CA 1.163 62.416 61.300 -0.078 0.000 1.368 157 I CB -0.630 37.316 38.000 -0.090 0.000 1.058 157 I HN 0.168 nan 8.210 nan 0.000 0.410 158 L N 0.724 121.790 121.223 -0.261 0.000 2.013 158 L HA -0.284 4.056 4.340 0.000 0.000 0.212 158 L C 2.692 179.584 176.870 0.036 0.000 1.073 158 L CA 1.716 56.448 54.840 -0.179 0.000 0.753 158 L CB -0.570 41.352 42.059 -0.229 0.000 0.890 158 L HN 0.266 nan 8.230 nan 0.000 0.432 159 K N -0.717 119.647 120.400 -0.060 0.000 2.031 159 K HA -0.134 4.186 4.320 0.000 0.000 0.205 159 K C 1.996 178.526 176.600 -0.117 0.000 1.049 159 K CA 1.784 58.032 56.287 -0.065 0.000 0.939 159 K CB 0.023 32.469 32.500 -0.090 0.000 0.717 159 K HN 0.214 nan 8.250 nan 0.000 0.438 160 T N 0.276 114.672 114.554 -0.264 0.000 2.732 160 T HA -0.107 4.243 4.350 0.000 0.000 0.261 160 T C 2.070 176.704 174.700 -0.110 0.000 1.040 160 T CA 1.282 63.206 62.100 -0.293 0.000 1.145 160 T CB -0.322 68.175 68.868 -0.619 0.000 0.866 160 T HN 0.330 nan 8.240 nan 0.000 0.427 161 C N 1.410 120.708 119.300 -0.003 0.000 2.475 161 C HA 0.191 4.651 4.460 0.000 0.000 0.279 161 C C 3.109 178.111 174.990 0.020 0.000 1.322 161 C CA 0.110 59.159 59.018 0.051 0.000 1.734 161 C CB -1.458 26.390 27.740 0.180 0.000 2.005 161 C HN 0.723 nan 8.230 nan 0.000 0.495 162 G N 0.732 109.618 108.800 0.144 0.000 2.432 162 G HA2 -0.020 3.940 3.960 0.000 0.000 0.219 162 G HA3 -0.020 3.940 3.960 0.000 0.000 0.219 162 G C 1.775 176.681 174.900 0.010 0.000 1.135 162 G CA 1.105 46.257 45.100 0.087 0.000 0.767 162 G HN 0.568 nan 8.290 nan 0.000 0.550 163 G N 0.641 109.439 108.800 -0.002 0.000 2.470 163 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 163 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 163 G C 1.482 176.359 174.900 -0.038 0.000 1.121 163 G CA 0.743 45.830 45.100 -0.023 0.000 0.766 163 G HN 0.421 nan 8.290 nan 0.000 0.553 164 N N 0.412 119.080 118.700 -0.053 0.000 2.336 164 N HA 0.125 4.865 4.740 0.000 0.000 0.189 164 N C 1.661 177.123 175.510 -0.080 0.000 1.113 164 N CA 0.813 53.823 53.050 -0.066 0.000 0.858 164 N CB 0.414 38.859 38.487 -0.071 0.000 0.970 164 N HN 0.387 nan 8.380 nan 0.000 0.471 165 G N 0.232 108.982 108.800 -0.083 0.000 2.159 165 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 165 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 165 G C 0.129 174.938 174.900 -0.153 0.000 0.977 165 G CA 0.395 45.436 45.100 -0.098 0.000 0.652 165 G HN 0.307 nan 8.290 nan 0.000 0.531 166 T N 1.545 115.976 114.554 -0.206 0.000 2.870 166 T HA 0.510 4.860 4.350 0.000 0.000 0.300 166 T C 0.878 175.234 174.700 -0.572 0.000 0.989 166 T CA 0.095 61.998 62.100 -0.329 0.000 1.139 166 T CB 0.956 69.626 68.868 -0.330 0.000 0.920 166 T HN 0.450 nan 8.240 nan 0.000 0.537 167 R N 1.305 121.489 120.500 -0.528 0.000 2.758 167 R HA 0.620 4.960 4.340 0.000 0.000 0.265 167 R C -0.924 174.914 176.300 -0.769 0.000 1.016 167 R CA -0.695 55.066 56.100 -0.566 0.000 1.040 167 R CB 0.980 31.154 30.300 -0.210 0.000 1.152 167 R HN 0.432 nan 8.270 nan 0.000 0.503 168 F N 0.048 119.865 119.950 -0.221 0.000 2.480 168 F HA 0.253 4.780 4.527 0.000 0.000 0.329 168 F C 0.442 176.019 175.800 -0.371 0.000 1.091 168 F CA -0.819 56.913 58.000 -0.447 0.000 0.972 168 F CB 1.487 39.893 39.000 -0.990 0.000 1.150 168 F HN 0.371 nan 8.300 nan 0.000 0.467 169 E N 3.038 123.246 120.200 0.013 0.000 2.014 169 E HA 0.250 4.600 4.350 0.000 0.000 0.275 169 E C -1.409 175.142 176.600 -0.082 0.000 0.997 169 E CA -0.494 55.909 56.400 0.005 0.000 0.804 169 E CB 0.283 30.039 29.700 0.093 0.000 1.090 169 E HN 0.391 nan 8.360 nan 0.000 0.401 170 F N 3.646 123.650 119.950 0.090 0.000 2.439 170 F HA 0.134 4.661 4.527 0.000 0.000 0.356 170 F C 0.566 176.361 175.800 -0.009 0.000 1.161 170 F CA -0.238 57.789 58.000 0.046 0.000 1.151 170 F CB 0.524 39.540 39.000 0.026 0.000 1.222 170 F HN 0.370 nan 8.300 nan 0.000 0.558 171 E N 3.051 123.348 120.200 0.162 0.000 2.070 171 E HA 0.223 4.573 4.350 0.000 0.000 0.282 171 E C -0.875 175.803 176.600 0.131 0.000 1.104 171 E CA -0.316 56.111 56.400 0.045 0.000 0.876 171 E CB 0.508 30.268 29.700 0.099 0.000 1.055 171 E HN 0.458 nan 8.360 nan 0.000 0.401 172 C N 3.915 123.237 119.300 0.036 0.000 2.251 172 C HA 0.226 4.686 4.460 0.000 0.000 0.323 172 C C 0.473 175.434 174.990 -0.048 0.000 1.241 172 C CA -0.654 58.486 59.018 0.204 0.000 1.601 172 C CB -0.986 26.827 27.740 0.121 0.000 2.251 172 C HN 0.817 nan 8.230 nan 0.000 0.488 173 Y N 0.490 120.780 120.300 -0.017 0.000 2.466 173 Y HA 0.212 4.762 4.550 0.000 0.000 0.272 173 Y C 1.120 176.812 175.900 -0.346 0.000 1.169 173 Y CA 0.462 58.422 58.100 -0.234 0.000 1.285 173 Y CB 0.072 38.447 38.460 -0.141 0.000 1.078 173 Y HN 0.645 nan 8.280 nan 0.000 0.523 174 D N -2.912 117.329 120.400 -0.265 0.000 2.738 174 D HA 0.088 4.729 4.640 0.000 0.000 0.308 174 D C 0.843 177.144 176.300 0.002 0.000 1.311 174 D CA 0.218 54.148 54.000 -0.117 0.000 0.799 174 D CB 0.975 41.689 40.800 -0.143 0.000 1.332 174 D HN -0.138 nan 8.370 nan 0.000 0.441 175 T N -0.631 114.008 114.554 0.142 0.000 2.699 175 T HA -0.159 4.191 4.350 0.000 0.000 0.268 175 T C 1.779 176.660 174.700 0.302 0.000 1.036 175 T CA 2.222 64.453 62.100 0.219 0.000 1.147 175 T CB -0.469 68.640 68.868 0.401 0.000 0.862 175 T HN 0.437 nan 8.240 nan 0.000 0.446 176 S N 1.598 117.452 115.700 0.257 0.000 2.399 176 S HA -0.228 4.242 4.470 0.000 0.000 0.231 176 S C 1.801 176.641 174.600 0.401 0.000 1.022 176 S CA 1.101 59.488 58.200 0.310 0.000 0.983 176 S CB -0.951 62.379 63.200 0.216 0.000 0.803 176 S HN 0.728 nan 8.310 nan 0.000 0.480 177 H N 1.064 120.228 119.070 0.156 0.000 2.423 177 H HA 0.119 4.675 4.556 0.000 0.000 0.297 177 H C 2.034 177.435 175.328 0.121 0.000 1.075 177 H CA 1.285 57.414 56.048 0.135 0.000 1.342 177 H CB -0.118 29.723 29.762 0.132 0.000 1.395 177 H HN 0.360 nan 8.280 nan 0.000 0.530 178 L N -0.194 121.157 121.223 0.214 0.000 2.056 178 L HA -0.194 4.146 4.340 0.000 0.000 0.207 178 L C 2.120 179.021 176.870 0.051 0.000 1.078 178 L CA 1.119 56.016 54.840 0.096 0.000 0.749 178 L CB -0.537 41.475 42.059 -0.078 0.000 0.901 178 L HN 0.248 nan 8.230 nan 0.000 0.433 179 Y N 0.455 120.794 120.300 0.065 0.000 2.224 179 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 179 Y C 2.591 178.554 175.900 0.104 0.000 1.146 179 Y CA 1.255 59.372 58.100 0.029 0.000 1.182 179 Y CB -0.498 37.970 38.460 0.014 0.000 0.983 179 Y HN 0.244 nan 8.280 nan 0.000 0.524 180 N N 0.031 118.925 118.700 0.322 0.000 2.069 180 N HA -0.173 4.567 4.740 0.000 0.000 0.191 180 N C 1.862 177.598 175.510 0.377 0.000 1.031 180 N CA 1.146 54.418 53.050 0.370 0.000 0.852 180 N CB -0.794 37.893 38.487 0.334 0.000 1.018 180 N HN 0.259 nan 8.380 nan 0.000 0.423 181 L N 1.074 122.437 121.223 0.234 0.000 2.017 181 L HA -0.031 4.309 4.340 0.000 0.000 0.208 181 L C 2.040 178.966 176.870 0.094 0.000 1.073 181 L CA 1.664 56.540 54.840 0.060 0.000 0.745 181 L CB -1.093 40.826 42.059 -0.233 0.000 0.894 181 L HN 0.158 nan 8.230 nan 0.000 0.432 182 A N -1.393 121.532 122.820 0.174 0.000 1.940 182 A HA -0.325 3.995 4.320 0.000 0.000 0.219 182 A C 2.261 179.864 177.584 0.032 0.000 1.176 182 A CA 1.850 53.924 52.037 0.060 0.000 0.631 182 A CB -1.102 17.794 19.000 -0.172 0.000 0.814 182 A HN 0.766 nan 8.150 nan 0.000 0.446 183 H N -1.365 117.673 119.070 -0.053 0.000 2.319 183 H HA -0.158 4.398 4.556 0.000 0.000 0.299 183 H C 1.548 176.725 175.328 -0.252 0.000 1.092 183 H CA 2.348 58.273 56.048 -0.205 0.000 1.302 183 H CB -0.382 29.170 29.762 -0.349 0.000 1.373 183 H HN 0.449 nan 8.280 nan 0.000 0.497 184 F N -0.625 119.273 119.950 -0.087 0.000 2.206 184 F HA -0.087 4.440 4.527 0.000 0.000 0.298 184 F C 2.634 178.358 175.800 -0.128 0.000 1.090 184 F CA 0.912 58.827 58.000 -0.142 0.000 1.323 184 F CB -0.541 38.432 39.000 -0.045 0.000 1.028 184 F HN 0.059 nan 8.300 nan 0.000 0.492 185 V N 0.038 119.961 119.914 0.015 0.000 2.343 185 V HA -0.278 3.842 4.120 0.000 0.000 0.247 185 V C 1.879 177.989 176.094 0.027 0.000 1.051 185 V CA 2.045 64.347 62.300 0.003 0.000 1.036 185 V CB -0.521 31.245 31.823 -0.095 0.000 0.654 185 V HN 0.230 nan 8.190 nan 0.000 0.451 186 D N -0.008 120.368 120.400 -0.040 0.000 2.178 186 D HA -0.107 4.533 4.640 0.000 0.000 0.202 186 D C 2.284 178.535 176.300 -0.081 0.000 0.974 186 D CA 0.969 54.936 54.000 -0.055 0.000 0.841 186 D CB -0.262 40.489 40.800 -0.082 0.000 0.953 186 D HN 0.374 nan 8.370 nan 0.000 0.478 187 R N 0.115 120.523 120.500 -0.154 0.000 2.323 187 R HA 0.009 4.350 4.340 0.000 0.000 0.198 187 R C 0.261 176.553 176.300 -0.014 0.000 0.988 187 R CA 0.107 56.130 56.100 -0.129 0.000 1.041 187 R CB 0.216 30.369 30.300 -0.244 0.000 0.926 187 R HN -0.180 nan 8.270 nan 0.000 0.476 188 K N -0.591 119.828 120.400 0.032 0.000 3.230 188 K HA -0.142 4.178 4.320 0.000 0.000 0.285 188 K C 0.579 177.248 176.600 0.115 0.000 1.196 188 K CA 1.169 57.505 56.287 0.083 0.000 0.838 188 K CB -2.577 29.959 32.500 0.061 0.000 1.262 188 K HN 0.369 nan 8.250 nan 0.000 0.492 189 L N -1.551 119.759 121.223 0.145 0.000 2.567 189 L HA 0.397 4.737 4.340 0.000 0.000 0.225 189 L C 0.932 177.921 176.870 0.197 0.000 1.119 189 L CA 0.700 55.641 54.840 0.169 0.000 0.871 189 L CB 0.451 42.644 42.059 0.223 0.000 1.036 189 L HN 0.507 nan 8.230 nan 0.000 0.459 190 A N -0.115 122.853 122.820 0.246 0.000 2.422 190 A HA 0.622 4.942 4.320 0.000 0.000 0.302 190 A C -0.239 177.641 177.584 0.492 0.000 1.041 190 A CA -0.374 51.891 52.037 0.380 0.000 0.708 190 A CB 1.258 20.482 19.000 0.374 0.000 1.257 190 A HN 0.050 nan 8.150 nan 0.000 0.414 191 T N 0.677 115.486 114.554 0.425 0.000 2.888 191 T HA 0.832 5.183 4.350 0.000 0.000 0.284 191 T C -2.776 171.883 174.700 -0.068 0.000 1.017 191 T CA -2.122 60.118 62.100 0.233 0.000 1.022 191 T CB 1.606 70.542 68.868 0.114 0.000 1.013 191 T HN 0.394 nan 8.240 nan 0.000 0.465 192 P HA 0.389 nan 4.420 nan 0.000 0.274 192 P C -2.580 174.507 177.300 -0.354 0.000 1.246 192 P CA -1.457 61.104 63.100 -0.900 0.000 0.795 192 P CB -0.687 30.579 31.700 -0.723 0.000 1.006 193 P HA 0.306 nan 4.420 nan 0.000 0.277 193 P C -1.035 176.124 177.300 -0.235 0.000 1.240 193 P CA -0.173 62.726 63.100 -0.336 0.000 0.798 193 P CB 0.277 31.912 31.700 -0.109 0.000 0.979 194 F N 1.198 121.283 119.950 0.226 0.000 2.405 194 F HA 0.290 4.817 4.527 0.000 0.000 0.355 194 F C 0.410 176.483 175.800 0.455 0.000 1.121 194 F CA -0.784 57.417 58.000 0.335 0.000 1.112 194 F CB 0.263 39.232 39.000 -0.051 0.000 1.126 194 F HN 0.143 nan 8.300 nan 0.000 0.481 195 F N 4.995 125.251 119.950 0.510 0.000 2.423 195 F HA 0.463 4.991 4.527 0.000 0.000 0.356 195 F C -0.490 175.583 175.800 0.455 0.000 1.170 195 F CA -1.391 56.820 58.000 0.351 0.000 1.163 195 F CB 0.099 39.215 39.000 0.195 0.000 1.318 195 F HN 0.097 nan 8.300 nan 0.000 0.569 196 V N 6.380 126.551 119.914 0.428 0.000 2.348 196 V HA 0.211 4.331 4.120 0.000 0.000 0.270 196 V C -0.170 176.023 176.094 0.166 0.000 1.037 196 V CA -0.637 61.841 62.300 0.296 0.000 0.872 196 V CB 1.017 33.036 31.823 0.327 0.000 1.002 196 V HN 0.568 nan 8.190 nan 0.000 0.464 197 Q N 4.163 123.943 119.800 -0.033 0.000 2.430 197 Q HA 0.340 4.680 4.340 0.000 0.000 0.245 197 Q C 0.210 176.172 176.000 -0.062 0.000 1.021 197 Q CA -0.280 55.450 55.803 -0.121 0.000 0.867 197 Q CB 0.933 29.514 28.738 -0.261 0.000 1.210 197 Q HN 0.894 nan 8.270 nan 0.000 0.487 198 T N 0.463 115.047 114.554 0.049 0.000 2.761 198 T HA 0.510 4.860 4.350 0.000 0.000 0.296 198 T C -0.088 174.308 174.700 -0.507 0.000 0.934 198 T CA -0.728 61.285 62.100 -0.145 0.000 1.091 198 T CB 0.766 69.737 68.868 0.171 0.000 0.896 198 T HN 0.256 nan 8.240 nan 0.000 0.515 199 V N 4.762 124.252 119.914 -0.707 0.000 2.370 199 V HA 0.529 4.649 4.120 0.000 0.000 0.283 199 V C -0.617 175.089 176.094 -0.647 0.000 1.023 199 V CA -0.825 61.115 62.300 -0.600 0.000 0.857 199 V CB 0.214 31.562 31.823 -0.791 0.000 0.985 199 V HN 0.841 nan 8.190 nan 0.000 0.443 200 F N 1.941 121.893 119.950 0.005 0.000 2.508 200 F HA 0.770 5.297 4.527 0.000 0.000 0.325 200 F C 1.030 176.836 175.800 0.010 0.000 1.090 200 F CA -0.019 57.991 58.000 0.018 0.000 0.945 200 F CB 2.083 41.091 39.000 0.014 0.000 1.156 200 F HN 0.681 nan 8.300 nan 0.000 0.463 201 G N 1.601 110.494 108.800 0.155 0.000 2.179 201 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 201 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 201 G C -0.831 174.108 174.900 0.065 0.000 0.990 201 G CA -0.599 44.546 45.100 0.075 0.000 0.646 201 G HN 0.602 nan 8.290 nan 0.000 0.517 202 L N 1.396 122.638 121.223 0.033 0.000 2.292 202 L HA 0.791 5.131 4.340 0.000 0.000 0.284 202 L C 0.512 177.313 176.870 -0.114 0.000 1.065 202 L CA -1.191 53.610 54.840 -0.065 0.000 0.806 202 L CB 1.131 43.109 42.059 -0.134 0.000 1.175 202 L HN 0.244 nan 8.230 nan 0.000 0.431 203 L N 6.508 127.647 121.223 -0.140 0.000 2.500 203 L HA 0.479 4.819 4.340 0.000 0.000 0.272 203 L C 0.966 177.731 176.870 -0.174 0.000 1.149 203 L CA 1.481 56.241 54.840 -0.132 0.000 0.897 203 L CB 0.101 42.065 42.059 -0.158 0.000 1.178 203 L HN 0.889 nan 8.230 nan 0.000 0.473 204 G N 2.443 111.176 108.800 -0.112 0.000 2.255 204 G HA2 -0.118 3.842 3.960 0.000 0.000 0.196 204 G HA3 -0.118 3.842 3.960 0.000 0.000 0.196 204 G C 0.334 175.172 174.900 -0.104 0.000 0.998 204 G CA -0.159 44.882 45.100 -0.099 0.000 0.656 204 G HN 1.166 nan 8.290 nan 0.000 0.490 205 G N -0.726 108.013 108.800 -0.101 0.000 3.016 205 G HA2 0.694 4.654 3.960 0.000 0.000 0.270 205 G HA3 0.694 4.654 3.960 0.000 0.000 0.270 205 G C -0.076 174.820 174.900 -0.006 0.000 1.352 205 G CA -0.419 44.659 45.100 -0.038 0.000 1.060 205 G HN 0.812 nan 8.290 nan 0.000 0.538 206 I N 0.271 120.850 120.570 0.015 0.000 2.779 206 I HA 0.464 4.634 4.170 0.000 0.000 0.285 206 I C 1.283 177.459 176.117 0.099 0.000 1.134 206 I CA -0.181 61.154 61.300 0.058 0.000 1.398 206 I CB 0.808 38.870 38.000 0.102 0.000 1.404 206 I HN 0.545 nan 8.210 nan 0.000 0.587 207 G N 4.777 113.640 108.800 0.106 0.000 2.553 207 G HA2 0.316 4.276 3.960 0.000 0.000 0.278 207 G HA3 0.316 4.276 3.960 0.000 0.000 0.278 207 G C -2.273 172.706 174.900 0.133 0.000 1.349 207 G CA -0.659 44.490 45.100 0.082 0.000 1.037 207 G HN 0.599 nan 8.290 nan 0.000 0.508 208 P HA 0.128 nan 4.420 nan 0.000 0.276 208 P C -0.099 177.095 177.300 -0.177 0.000 1.585 208 P CA -0.280 62.706 63.100 -0.191 0.000 1.162 208 P CB 0.022 31.250 31.700 -0.787 0.000 1.556 209 H N 1.945 120.945 119.070 -0.117 0.000 2.707 209 H HA 0.126 4.682 4.556 0.000 0.000 0.359 209 H C -1.394 173.870 175.328 -0.107 0.000 1.113 209 H CA -1.003 54.994 56.048 -0.085 0.000 1.422 209 H CB 1.151 30.889 29.762 -0.040 0.000 1.443 209 H HN -0.144 nan 8.280 nan 0.000 0.591 210 P HA -0.179 nan 4.420 nan 0.000 0.217 210 P C 1.210 178.567 177.300 0.094 0.000 1.151 210 P CA 1.226 64.242 63.100 -0.140 0.000 0.849 210 P CB 0.361 31.952 31.700 -0.182 0.000 0.787 211 E N -0.375 120.081 120.200 0.426 0.000 2.110 211 E HA -0.181 4.169 4.350 0.000 0.000 0.193 211 E C 1.572 178.282 176.600 0.184 0.000 0.988 211 E CA 1.107 57.658 56.400 0.252 0.000 0.804 211 E CB -0.758 29.019 29.700 0.129 0.000 0.745 211 E HN 0.385 nan 8.360 nan 0.000 0.458 212 D N 0.917 121.429 120.400 0.186 0.000 2.117 212 D HA -0.140 4.500 4.640 0.000 0.000 0.197 212 D C 2.199 178.691 176.300 0.321 0.000 0.987 212 D CA 0.512 54.657 54.000 0.242 0.000 0.829 212 D CB -0.324 40.639 40.800 0.272 0.000 0.961 212 D HN 0.155 nan 8.370 nan 0.000 0.460 213 L N 0.612 121.844 121.223 0.014 0.000 2.027 213 L HA -0.121 4.219 4.340 0.000 0.000 0.206 213 L C 2.272 179.270 176.870 0.214 0.000 1.074 213 L CA 1.534 56.348 54.840 -0.043 0.000 0.745 213 L CB -0.197 41.629 42.059 -0.389 0.000 0.898 213 L HN -0.056 nan 8.230 nan 0.000 0.433 214 A N -0.976 121.939 122.820 0.157 0.000 1.972 214 A HA -0.241 4.079 4.320 0.000 0.000 0.219 214 A C 1.312 178.983 177.584 0.145 0.000 1.169 214 A CA 1.138 53.261 52.037 0.144 0.000 0.635 214 A CB -0.949 18.123 19.000 0.119 0.000 0.810 214 A HN 0.717 nan 8.150 nan 0.000 0.446 218 R N 0.619 121.002 120.500 -0.194 0.000 2.120 218 R HA 0.017 4.357 4.340 0.000 0.000 0.234 218 R C 1.070 177.239 176.300 -0.218 0.000 1.123 218 R CA 2.163 58.174 56.100 -0.149 0.000 0.975 218 R CB -0.598 29.660 30.300 -0.069 0.000 0.866 218 R HN 0.068 nan 8.270 nan 0.000 0.446 219 T N 1.199 115.563 114.554 -0.315 0.000 2.701 219 T HA -0.029 4.321 4.350 0.000 0.000 0.263 219 T C 2.134 176.552 174.700 -0.470 0.000 1.040 219 T CA 1.496 63.351 62.100 -0.408 0.000 1.147 219 T CB -0.342 68.222 68.868 -0.507 0.000 0.865 219 T HN 0.497 nan 8.240 nan 0.000 0.426 220 A N 2.078 124.632 122.820 -0.443 0.000 1.883 220 A HA -0.181 4.139 4.320 0.000 0.000 0.217 220 A C 2.119 179.406 177.584 -0.496 0.000 1.186 220 A CA 1.884 53.605 52.037 -0.527 0.000 0.624 220 A CB -0.797 17.786 19.000 -0.695 0.000 0.822 220 A HN 0.347 nan 8.150 nan 0.000 0.444 221 D N -0.829 119.424 120.400 -0.244 0.000 2.104 221 D HA -0.173 4.467 4.640 0.000 0.000 0.194 221 D C 2.100 178.341 176.300 -0.099 0.000 0.994 221 D CA 1.496 55.487 54.000 -0.014 0.000 0.830 221 D CB -0.338 40.464 40.800 0.002 0.000 0.959 221 D HN 0.502 nan 8.370 nan 0.000 0.452 222 R N 0.095 120.478 120.500 -0.196 0.000 2.081 222 R HA -0.040 4.300 4.340 0.000 0.000 0.235 222 R C 2.426 178.539 176.300 -0.311 0.000 1.131 222 R CA 0.805 56.783 56.100 -0.203 0.000 0.960 222 R CB -0.202 29.977 30.300 -0.202 0.000 0.856 222 R HN 0.189 nan 8.270 nan 0.000 0.436 223 L N -0.832 120.046 121.223 -0.576 0.000 2.131 223 L HA -0.056 4.284 4.340 0.000 0.000 0.206 223 L C 1.364 177.710 176.870 -0.874 0.000 1.087 223 L CA 0.993 55.294 54.840 -0.898 0.000 0.767 223 L CB -0.058 41.078 42.059 -1.538 0.000 0.917 223 L HN 0.189 nan 8.230 nan 0.000 0.441 224 F N -1.233 118.617 119.950 -0.167 0.000 2.724 224 F HA 0.386 4.913 4.527 0.000 0.000 0.306 224 F C 1.778 177.676 175.800 0.163 0.000 1.100 224 F CA 0.154 58.157 58.000 0.005 0.000 1.255 224 F CB -0.604 38.374 39.000 -0.037 0.000 1.072 224 F HN 0.076 nan 8.300 nan 0.000 0.589 225 G N 1.633 110.577 108.800 0.240 0.000 2.651 225 G HA2 -0.352 3.608 3.960 0.000 0.000 0.315 225 G HA3 -0.352 3.608 3.960 0.000 0.000 0.315 225 G C 1.256 176.351 174.900 0.324 0.000 1.258 225 G CA 0.661 45.901 45.100 0.232 0.000 1.002 225 G HN 0.676 nan 8.290 nan 0.000 0.551 226 A N -0.546 122.404 122.820 0.217 0.000 2.278 226 A HA 0.420 4.740 4.320 0.000 0.000 0.212 226 A C 1.527 179.212 177.584 0.168 0.000 1.213 226 A CA 1.593 53.724 52.037 0.156 0.000 0.840 226 A CB -0.044 19.009 19.000 0.089 0.000 0.866 226 A HN 0.451 nan 8.150 nan 0.000 0.489 227 D N -1.129 119.442 120.400 0.286 0.000 2.339 227 D HA 0.159 4.799 4.640 0.000 0.000 0.217 227 D C -0.031 176.433 176.300 0.273 0.000 1.050 227 D CA 0.452 54.581 54.000 0.215 0.000 0.856 227 D CB 0.037 41.007 40.800 0.284 0.000 0.922 227 D HN 0.675 nan 8.370 nan 0.000 0.518 228 Y N -1.526 118.904 120.300 0.218 0.000 2.524 228 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 228 Y C -0.981 175.057 175.900 0.229 0.000 1.012 228 Y CA -1.565 56.677 58.100 0.236 0.000 1.068 228 Y CB 1.050 39.638 38.460 0.214 0.000 1.249 228 Y HN -0.348 nan 8.280 nan 0.000 0.468 229 V N 3.655 123.691 119.914 0.203 0.000 2.378 229 V HA 0.170 4.290 4.120 0.000 0.000 0.288 229 V C -1.180 175.152 176.094 0.397 0.000 1.016 229 V CA -0.631 61.771 62.300 0.170 0.000 0.840 229 V CB 0.884 32.839 31.823 0.220 0.000 0.994 229 V HN 0.863 nan 8.190 nan 0.000 0.431 230 W N 4.805 126.124 121.300 0.032 0.000 2.390 230 W HA 0.705 5.365 4.660 0.000 0.000 0.312 230 W C 0.114 176.750 176.519 0.195 0.000 1.123 230 W CA -0.430 57.023 57.345 0.180 0.000 1.202 230 W CB 1.631 31.175 29.460 0.140 0.000 1.251 230 W HN 0.530 nan 8.180 nan 0.000 0.511 231 S N 6.105 121.872 115.700 0.111 0.000 2.548 231 S HA 0.715 5.185 4.470 0.000 0.000 0.286 231 S C -1.335 173.120 174.600 -0.241 0.000 1.098 231 S CA -0.769 57.350 58.200 -0.135 0.000 0.930 231 S CB 0.649 63.831 63.200 -0.030 0.000 1.070 231 S HN 0.277 nan 8.310 nan 0.000 0.480 232 I N 4.022 124.446 120.570 -0.243 0.000 2.404 232 I HA 0.473 4.643 4.170 0.000 0.000 0.293 232 I C -0.679 175.448 176.117 0.018 0.000 0.992 232 I CA -0.608 60.652 61.300 -0.066 0.000 1.149 232 I CB 1.441 39.353 38.000 -0.148 0.000 1.315 232 I HN 0.611 nan 8.210 nan 0.000 0.446 233 L N 5.638 126.920 121.223 0.098 0.000 2.377 233 L HA 0.654 4.994 4.340 0.000 0.000 0.270 233 L C -0.198 176.793 176.870 0.201 0.000 0.991 233 L CA -0.306 54.576 54.840 0.069 0.000 0.851 233 L CB 1.544 43.579 42.059 -0.041 0.000 1.218 233 L HN 0.725 nan 8.230 nan 0.000 0.420 234 G N 3.560 112.483 108.800 0.205 0.000 2.370 234 G HA2 0.616 4.576 3.960 0.000 0.000 0.317 234 G HA3 0.616 4.576 3.960 0.000 0.000 0.317 234 G C -0.287 174.748 174.900 0.226 0.000 1.162 234 G CA -0.282 44.973 45.100 0.259 0.000 0.922 234 G HN 0.799 nan 8.290 nan 0.000 0.454 235 A N 2.003 124.970 122.820 0.245 0.000 2.388 235 A HA 0.763 5.083 4.320 0.000 0.000 0.257 235 A C 1.416 179.178 177.584 0.296 0.000 1.095 235 A CA 0.901 53.081 52.037 0.237 0.000 0.791 235 A CB -0.049 19.075 19.000 0.207 0.000 1.029 235 A HN 2.531 nan 8.150 nan 0.000 0.489 236 G N 2.186 111.165 108.800 0.298 0.000 2.596 236 G HA2 -0.397 3.563 3.960 0.000 0.000 0.295 236 G HA3 -0.397 3.563 3.960 0.000 0.000 0.295 236 G C 1.081 176.107 174.900 0.211 0.000 1.240 236 G CA 1.167 46.468 45.100 0.335 0.000 0.985 236 G HN 1.685 nan 8.290 nan 0.000 0.555 237 R N 0.170 120.670 120.500 0.001 0.000 2.241 237 R HA -0.017 4.323 4.340 0.000 0.000 0.224 237 R C 1.785 177.944 176.300 -0.234 0.000 1.101 237 R CA 2.034 58.023 56.100 -0.186 0.000 0.995 237 R CB -0.469 29.602 30.300 -0.382 0.000 0.870 237 R HN 0.743 nan 8.270 nan 0.000 0.463 238 H N 0.538 119.649 119.070 0.068 0.000 2.551 238 H HA 0.007 4.563 4.556 0.000 0.000 0.266 238 H C 1.627 176.988 175.328 0.055 0.000 0.977 238 H CA 0.653 56.728 56.048 0.046 0.000 1.163 238 H CB 0.139 29.935 29.762 0.057 0.000 1.381 238 H HN 0.465 nan 8.280 nan 0.000 0.581 239 Q N 0.882 120.778 119.800 0.160 0.000 1.998 239 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 239 Q C 1.774 177.819 176.000 0.076 0.000 1.002 239 Q CA 1.789 57.667 55.803 0.125 0.000 0.858 239 Q CB 0.156 28.967 28.738 0.122 0.000 0.932 239 Q HN 0.247 nan 8.270 nan 0.000 0.416 240 I N 0.275 120.877 120.570 0.054 0.000 2.333 240 I HA -0.082 4.088 4.170 0.000 0.000 0.246 240 I C -0.662 175.461 176.117 0.011 0.000 1.106 240 I CA 0.547 61.863 61.300 0.026 0.000 1.411 240 I CB -2.255 35.757 38.000 0.020 0.000 1.082 240 I HN 0.178 nan 8.210 nan 0.000 0.420 241 P HA -0.143 nan 4.420 nan 0.000 0.214 241 P C 2.284 179.574 177.300 -0.017 0.000 1.163 241 P CA 1.480 64.580 63.100 -0.001 0.000 0.889 241 P CB 0.021 31.729 31.700 0.013 0.000 0.790 242 L N -1.316 119.903 121.223 -0.006 0.000 2.056 242 L HA -0.132 4.208 4.340 0.000 0.000 0.207 242 L C 2.500 179.328 176.870 -0.070 0.000 1.078 242 L CA 1.464 56.263 54.840 -0.068 0.000 0.749 242 L CB -1.251 40.752 42.059 -0.092 0.000 0.901 242 L HN -0.061 nan 8.230 nan 0.000 0.433 243 A N -0.389 122.410 122.820 -0.034 0.000 1.940 243 A HA -0.207 4.113 4.320 0.000 0.000 0.219 243 A C 2.510 180.048 177.584 -0.077 0.000 1.176 243 A CA 2.199 54.199 52.037 -0.062 0.000 0.631 243 A CB -0.573 18.411 19.000 -0.026 0.000 0.814 243 A HN 0.396 nan 8.150 nan 0.000 0.446 244 S N -0.265 115.406 115.700 -0.048 0.000 2.368 244 S HA -0.070 4.400 4.470 0.000 0.000 0.224 244 S C 1.791 176.365 174.600 -0.044 0.000 1.029 244 S CA 1.335 59.511 58.200 -0.040 0.000 0.988 244 S CB -0.450 62.735 63.200 -0.024 0.000 0.838 244 S HN 0.555 nan 8.310 nan 0.000 0.462 245 I N 1.491 122.032 120.570 -0.049 0.000 2.226 245 I HA -0.153 4.017 4.170 0.000 0.000 0.245 245 I C 2.648 178.744 176.117 -0.034 0.000 1.100 245 I CA 1.198 62.479 61.300 -0.032 0.000 1.374 245 I CB -0.808 37.168 38.000 -0.041 0.000 1.057 245 I HN 0.371 nan 8.210 nan 0.000 0.413 246 G N 0.400 109.130 108.800 -0.116 0.000 2.414 246 G HA2 -0.210 3.751 3.960 0.000 0.000 0.215 246 G HA3 -0.210 3.751 3.960 0.000 0.000 0.215 246 G C 1.889 176.682 174.900 -0.178 0.000 1.188 246 G CA 0.754 45.697 45.100 -0.262 0.000 0.783 246 G HN 0.472 nan 8.290 nan 0.000 0.537 247 A N 1.292 124.032 122.820 -0.134 0.000 1.917 247 A HA 0.145 4.465 4.320 0.000 0.000 0.219 247 A C 2.726 180.295 177.584 -0.025 0.000 1.182 247 A CA 2.397 54.389 52.037 -0.075 0.000 0.633 247 A CB -0.801 18.167 19.000 -0.053 0.000 0.819 247 A HN 0.937 nan 8.150 nan 0.000 0.448 248 A N -0.559 122.253 122.820 -0.012 0.000 2.216 248 A HA -0.037 4.284 4.320 0.000 0.000 0.214 248 A C 1.669 179.278 177.584 0.042 0.000 1.160 248 A CA 1.394 53.439 52.037 0.014 0.000 0.725 248 A CB -0.412 18.596 19.000 0.013 0.000 0.784 248 A HN 0.826 nan 8.150 nan 0.000 0.472 249 Q N -2.884 116.956 119.800 0.067 0.000 2.089 249 Q HA 0.450 4.790 4.340 0.000 0.000 0.248 249 Q C 0.564 176.659 176.000 0.158 0.000 0.828 249 Q CA 0.279 56.156 55.803 0.123 0.000 1.102 249 Q CB -0.089 28.757 28.738 0.181 0.000 1.221 249 Q HN 0.823 nan 8.270 nan 0.000 0.455 250 G N 0.095 108.953 108.800 0.098 0.000 2.176 250 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 250 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 250 G C 0.311 175.268 174.900 0.095 0.000 0.986 250 G CA -0.165 44.996 45.100 0.101 0.000 0.643 250 G HN 0.766 nan 8.290 nan 0.000 0.522 251 A N -0.163 122.654 122.820 -0.004 0.000 2.287 251 A HA 0.723 5.043 4.320 0.000 0.000 0.273 251 A C 0.492 177.990 177.584 -0.143 0.000 1.091 251 A CA -0.230 51.691 52.037 -0.194 0.000 0.817 251 A CB 0.435 18.917 19.000 -0.863 0.000 1.069 251 A HN 0.335 nan 8.150 nan 0.000 0.492 252 N N -1.054 117.573 118.700 -0.122 0.000 2.478 252 N HA 0.556 5.296 4.740 0.000 0.000 0.275 252 N C -0.697 174.754 175.510 -0.098 0.000 1.221 252 N CA -0.096 52.933 53.050 -0.035 0.000 0.979 252 N CB 1.712 40.262 38.487 0.104 0.000 1.202 252 N HN 0.737 nan 8.380 nan 0.000 0.564 253 V N -1.997 117.902 119.914 -0.025 0.000 2.925 253 V HA 0.664 4.784 4.120 0.000 0.000 0.311 253 V C -0.588 175.515 176.094 0.015 0.000 1.104 253 V CA -1.006 61.272 62.300 -0.037 0.000 0.954 253 V CB 2.256 34.057 31.823 -0.037 0.000 1.022 253 V HN 0.692 nan 8.190 nan 0.000 0.427 254 R N 2.395 122.897 120.500 0.003 0.000 2.534 254 R HA 0.884 5.224 4.340 0.000 0.000 0.301 254 R C -0.875 175.437 176.300 0.020 0.000 0.961 254 R CA -0.227 55.883 56.100 0.016 0.000 0.871 254 R CB 2.118 32.409 30.300 -0.014 0.000 1.170 254 R HN 1.314 nan 8.270 nan 0.000 0.446 255 V N 0.294 120.226 119.914 0.028 0.000 3.119 255 V HA 1.033 5.153 4.120 0.000 0.000 0.311 255 V C -0.138 175.977 176.094 0.036 0.000 1.259 255 V CA -0.180 62.142 62.300 0.035 0.000 1.067 255 V CB 1.404 33.246 31.823 0.032 0.000 1.123 255 V HN 1.038 nan 8.190 nan 0.000 0.463 256 G N -0.952 107.872 108.800 0.040 0.000 2.375 256 G HA2 0.212 4.172 3.960 0.000 0.000 0.663 256 G HA3 0.212 4.172 3.960 0.000 0.000 0.663 256 G C -0.759 174.171 174.900 0.050 0.000 1.391 256 G CA -0.242 44.881 45.100 0.038 0.000 0.949 256 G HN 1.216 nan 8.290 nan 0.000 0.646 257 L N 0.678 121.922 121.223 0.036 0.000 2.376 257 L HA 0.163 4.503 4.340 0.000 0.000 0.219 257 L C 2.589 179.546 176.870 0.144 0.000 1.133 257 L CA 2.178 57.040 54.840 0.037 0.000 0.816 257 L CB -0.354 41.698 42.059 -0.012 0.000 0.933 257 L HN 0.871 nan 8.230 nan 0.000 0.449 258 E N -0.283 119.980 120.200 0.104 0.000 2.153 258 E HA -0.230 4.120 4.350 0.000 0.000 0.194 258 E C 1.098 177.753 176.600 0.092 0.000 0.988 258 E CA 1.564 58.015 56.400 0.086 0.000 0.811 258 E CB 0.197 29.898 29.700 0.003 0.000 0.746 258 E HN 0.467 nan 8.360 nan 0.000 0.466 259 D N -0.506 119.978 120.400 0.141 0.000 2.323 259 D HA 0.067 4.707 4.640 0.000 0.000 0.218 259 D C 0.192 176.669 176.300 0.296 0.000 0.973 259 D CA 0.460 54.549 54.000 0.149 0.000 0.890 259 D CB 0.730 41.588 40.800 0.097 0.000 1.011 259 D HN -0.026 nan 8.370 nan 0.000 0.499 260 S N -0.471 115.399 115.700 0.284 0.000 2.546 260 S HA 0.383 4.853 4.470 0.000 0.000 0.272 260 S C 0.042 174.619 174.600 -0.039 0.000 1.140 260 S CA -0.621 57.721 58.200 0.237 0.000 0.920 260 S CB 0.915 64.258 63.200 0.239 0.000 1.083 260 S HN -0.022 nan 8.310 nan 0.000 0.476 261 L N 2.474 123.435 121.223 -0.437 0.000 2.591 261 L HA 0.316 4.656 4.340 0.000 0.000 0.228 261 L C -0.387 176.008 176.870 -0.791 0.000 1.133 261 L CA -0.011 54.367 54.840 -0.769 0.000 0.880 261 L CB 0.032 41.422 42.059 -1.116 0.000 1.033 261 L HN 0.555 nan 8.230 nan 0.000 0.450 262 W N -1.315 119.984 121.300 -0.001 0.000 2.578 262 W HA 0.372 5.033 4.660 0.000 0.000 0.346 262 W C 0.663 177.174 176.519 -0.013 0.000 1.075 262 W CA -0.644 56.700 57.345 -0.001 0.000 1.233 262 W CB 1.292 30.752 29.460 0.000 0.000 1.358 262 W HN -0.288 nan 8.180 nan 0.000 0.574 263 I N 1.314 122.022 120.570 0.231 0.000 4.323 263 I HA 0.525 4.695 4.170 0.000 0.000 0.328 263 I C 0.341 176.518 176.117 0.100 0.000 1.310 263 I CA -0.004 61.361 61.300 0.109 0.000 1.186 263 I CB -0.014 38.004 38.000 0.031 0.000 1.130 263 I HN 0.391 nan 8.210 nan 0.000 0.411 264 A N -0.308 122.593 122.820 0.135 0.000 2.586 264 A HA 0.675 4.995 4.320 0.000 0.000 0.291 264 A C -2.797 174.805 177.584 0.031 0.000 1.062 264 A CA -0.941 51.131 52.037 0.059 0.000 0.666 264 A CB -0.020 19.000 19.000 0.033 0.000 1.281 264 A HN -0.136 nan 8.150 nan 0.000 0.421 265 P HA 0.319 nan 4.420 nan 0.000 0.263 265 P C 1.011 178.212 177.300 -0.164 0.000 1.195 265 P CA 2.203 65.194 63.100 -0.182 0.000 0.762 265 P CB 0.459 32.067 31.700 -0.154 0.000 0.799 266 G N 2.085 110.678 108.800 -0.345 0.000 2.187 266 G HA2 -0.302 3.659 3.960 0.000 0.000 0.261 266 G HA3 -0.302 3.659 3.960 0.000 0.000 0.261 266 G C 0.050 175.052 174.900 0.169 0.000 1.000 266 G CA 0.152 45.137 45.100 -0.192 0.000 0.718 266 G HN 0.635 nan 8.290 nan 0.000 0.519 267 E N -0.042 120.349 120.200 0.317 0.000 2.220 267 E HA 0.527 4.877 4.350 0.000 0.000 0.256 267 E C 0.619 177.476 176.600 0.429 0.000 0.881 267 E CA -0.936 55.652 56.400 0.315 0.000 0.766 267 E CB 0.501 30.293 29.700 0.152 0.000 1.187 267 E HN 0.274 nan 8.360 nan 0.000 0.419 268 L N 2.964 124.353 121.223 0.277 0.000 2.490 268 L HA 0.200 4.540 4.340 0.000 0.000 0.274 268 L C 0.523 177.356 176.870 -0.061 0.000 1.201 268 L CA -0.221 54.629 54.840 0.017 0.000 0.869 268 L CB 0.673 42.757 42.059 0.041 0.000 1.123 268 L HN 0.602 nan 8.230 nan 0.000 0.484 269 A N 3.413 126.157 122.820 -0.126 0.000 2.451 269 A HA 0.144 4.464 4.320 0.000 0.000 0.266 269 A C 0.994 178.358 177.584 -0.368 0.000 1.119 269 A CA -0.307 51.626 52.037 -0.172 0.000 0.786 269 A CB 0.107 19.043 19.000 -0.105 0.000 1.061 269 A HN 0.918 nan 8.150 nan 0.000 0.503 270 E N 1.038 120.905 120.200 -0.555 0.000 2.216 270 E HA -0.027 4.323 4.350 0.000 0.000 0.192 270 E C 0.630 176.994 176.600 -0.392 0.000 0.988 270 E CA 1.356 57.173 56.400 -0.972 0.000 0.834 270 E CB 0.079 29.322 29.700 -0.761 0.000 0.772 270 E HN 0.867 nan 8.360 nan 0.000 0.479 271 T N -3.083 111.343 114.554 -0.215 0.000 2.864 271 T HA 0.242 4.592 4.350 0.000 0.000 0.299 271 T C 0.449 175.109 174.700 -0.067 0.000 1.166 271 T CA -0.914 61.128 62.100 -0.096 0.000 1.007 271 T CB 1.512 70.336 68.868 -0.072 0.000 1.219 271 T HN -0.253 nan 8.240 nan 0.000 0.506 272 N N 0.431 119.109 118.700 -0.037 0.000 2.120 272 N HA -0.131 4.609 4.740 0.000 0.000 0.188 272 N C 2.282 177.782 175.510 -0.017 0.000 1.024 272 N CA 1.526 54.564 53.050 -0.020 0.000 0.852 272 N CB -0.572 37.909 38.487 -0.010 0.000 1.003 272 N HN 0.820 nan 8.380 nan 0.000 0.424 273 A N 1.375 124.182 122.820 -0.021 0.000 1.958 273 A HA -0.142 4.178 4.320 0.000 0.000 0.221 273 A C 2.399 179.970 177.584 -0.021 0.000 1.178 273 A CA 2.089 54.115 52.037 -0.017 0.000 0.642 273 A CB -0.765 18.224 19.000 -0.019 0.000 0.816 273 A HN 0.369 nan 8.150 nan 0.000 0.453 274 A N -0.955 121.843 122.820 -0.036 0.000 1.933 274 A HA -0.213 4.107 4.320 0.000 0.000 0.218 274 A C 2.115 179.687 177.584 -0.020 0.000 1.175 274 A CA 1.660 53.675 52.037 -0.037 0.000 0.628 274 A CB -0.508 18.452 19.000 -0.065 0.000 0.814 274 A HN 0.686 nan 8.150 nan 0.000 0.444 275 Q N -0.596 119.195 119.800 -0.014 0.000 2.123 275 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 275 Q C 2.115 178.119 176.000 0.006 0.000 0.966 275 Q CA 1.391 57.196 55.803 0.003 0.000 0.845 275 Q CB -0.279 28.466 28.738 0.012 0.000 0.907 275 Q HN 0.500 nan 8.270 nan 0.000 0.439 276 V N 1.046 120.962 119.914 0.004 0.000 2.343 276 V HA -0.287 3.833 4.120 0.000 0.000 0.247 276 V C 2.338 178.434 176.094 0.002 0.000 1.051 276 V CA 1.987 64.291 62.300 0.007 0.000 1.036 276 V CB -0.586 31.242 31.823 0.008 0.000 0.654 276 V HN 0.321 nan 8.190 nan 0.000 0.451 277 R N 0.119 120.618 120.500 -0.003 0.000 2.091 277 R HA -0.246 4.094 4.340 0.000 0.000 0.238 277 R C 2.385 178.683 176.300 -0.003 0.000 1.136 277 R CA 1.952 58.050 56.100 -0.004 0.000 0.959 277 R CB -0.182 30.112 30.300 -0.009 0.000 0.856 277 R HN 0.299 nan 8.270 nan 0.000 0.437 278 K N 0.549 120.948 120.400 -0.001 0.000 2.026 278 K HA -0.130 4.190 4.320 0.000 0.000 0.208 278 K C 1.834 178.435 176.600 0.001 0.000 1.048 278 K CA 1.333 57.620 56.287 0.001 0.000 0.929 278 K CB -0.446 32.057 32.500 0.006 0.000 0.713 278 K HN 0.168 nan 8.250 nan 0.000 0.439 279 I N 0.920 121.492 120.570 0.003 0.000 2.315 279 I HA -0.165 4.005 4.170 0.000 0.000 0.248 279 I C 1.755 177.871 176.117 -0.002 0.000 1.117 279 I CA 1.284 62.584 61.300 0.000 0.000 1.404 279 I CB -0.094 37.907 38.000 0.002 0.000 1.071 279 I HN 0.098 nan 8.210 nan 0.000 0.419 280 R N -0.363 120.136 120.500 -0.001 0.000 2.127 280 R HA -0.217 4.123 4.340 0.000 0.000 0.238 280 R C 2.252 178.550 176.300 -0.003 0.000 1.134 280 R CA 1.485 57.584 56.100 -0.002 0.000 0.975 280 R CB -0.369 29.931 30.300 -0.001 0.000 0.865 280 R HN 0.527 nan 8.270 nan 0.000 0.447 281 Q N 0.190 119.988 119.800 -0.003 0.000 2.084 281 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 281 Q C 2.063 178.061 176.000 -0.004 0.000 0.978 281 Q CA 1.414 57.215 55.803 -0.004 0.000 0.844 281 Q CB 0.188 28.924 28.738 -0.004 0.000 0.898 281 Q HN 0.149 nan 8.270 nan 0.000 0.426 282 V N 0.505 120.416 119.914 -0.005 0.000 2.307 282 V HA -0.262 3.858 4.120 0.000 0.000 0.245 282 V C 2.113 178.203 176.094 -0.006 0.000 1.045 282 V CA 1.568 63.864 62.300 -0.006 0.000 1.024 282 V CB -0.410 31.408 31.823 -0.009 0.000 0.651 282 V HN 0.394 nan 8.190 nan 0.000 0.449 283 I N 0.243 120.809 120.570 -0.007 0.000 2.226 283 I HA -0.254 3.916 4.170 0.000 0.000 0.245 283 I C 2.607 178.722 176.117 -0.003 0.000 1.100 283 I CA 1.903 63.199 61.300 -0.006 0.000 1.374 283 I CB -0.266 37.730 38.000 -0.006 0.000 1.057 283 I HN 0.381 nan 8.210 nan 0.000 0.413 284 E N 1.379 121.578 120.200 -0.003 0.000 2.072 284 E HA -0.134 4.217 4.350 0.000 0.000 0.190 284 E C 2.186 178.785 176.600 -0.001 0.000 0.982 284 E CA 1.528 57.926 56.400 -0.002 0.000 0.803 284 E CB -0.540 29.159 29.700 -0.002 0.000 0.755 284 E HN 0.361 nan 8.360 nan 0.000 0.453 285 G N 0.647 109.446 108.800 -0.002 0.000 2.475 285 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 285 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 285 G C 1.382 176.282 174.900 -0.000 0.000 1.125 285 G CA 0.972 46.072 45.100 -0.001 0.000 0.755 285 G HN 0.340 nan 8.290 nan 0.000 0.565 286 L N 0.542 121.765 121.223 -0.000 0.000 2.599 286 L HA 0.158 4.498 4.340 0.000 0.000 0.230 286 L C 1.266 178.138 176.870 0.003 0.000 1.141 286 L CA 0.174 55.015 54.840 0.002 0.000 0.877 286 L CB 0.057 42.117 42.059 0.001 0.000 1.009 286 L HN 0.137 nan 8.230 nan 0.000 0.447 287 S N 0.137 115.838 115.700 0.002 0.000 3.635 287 S HA -0.158 4.312 4.470 0.000 0.000 0.328 287 S C 0.166 174.768 174.600 0.003 0.000 1.135 287 S CA 0.532 58.734 58.200 0.003 0.000 0.942 287 S CB -1.719 61.483 63.200 0.004 0.000 0.930 287 S HN 0.294 nan 8.310 nan 0.000 0.512 288 L N 0.444 121.668 121.223 0.002 0.000 2.332 288 L HA 0.630 4.970 4.340 0.000 0.000 0.269 288 L C 0.596 177.465 176.870 -0.000 0.000 1.016 288 L CA -0.767 54.074 54.840 0.002 0.000 0.809 288 L CB 1.057 43.117 42.059 0.001 0.000 1.280 288 L HN 0.145 nan 8.230 nan 0.000 0.447 289 E N -0.068 120.132 120.200 -0.001 0.000 2.244 289 E HA 0.447 4.797 4.350 0.000 0.000 0.266 289 E C -1.347 175.252 176.600 -0.002 0.000 0.914 289 E CA -0.869 55.530 56.400 -0.002 0.000 0.794 289 E CB 2.800 32.498 29.700 -0.002 0.000 1.210 289 E HN 0.156 nan 8.360 nan 0.000 0.414 290 V N 1.937 121.850 119.914 -0.002 0.000 2.546 290 V HA 0.274 4.394 4.120 0.000 0.000 0.284 290 V C 0.246 176.337 176.094 -0.005 0.000 1.050 290 V CA -0.433 61.866 62.300 -0.002 0.000 0.981 290 V CB 1.159 32.981 31.823 -0.000 0.000 0.990 290 V HN 0.786 nan 8.190 nan 0.000 0.474 291 A N 4.446 127.261 122.820 -0.007 0.000 2.440 291 A HA 0.517 4.837 4.320 0.000 0.000 0.251 291 A C 0.754 178.330 177.584 -0.013 0.000 1.089 291 A CA 0.059 52.088 52.037 -0.014 0.000 0.779 291 A CB 0.148 19.135 19.000 -0.022 0.000 1.022 291 A HN 1.101 nan 8.150 nan 0.000 0.492 292 S N 2.385 118.075 115.700 -0.015 0.000 2.645 292 S HA 0.395 4.865 4.470 0.000 0.000 0.266 292 S C -1.961 172.627 174.600 -0.020 0.000 1.258 292 S CA -0.850 57.342 58.200 -0.014 0.000 0.990 292 S CB 0.436 63.628 63.200 -0.013 0.000 0.967 292 S HN 0.426 nan 8.310 nan 0.000 0.556 293 P HA -0.066 nan 4.420 nan 0.000 0.216 293 P C 1.583 178.863 177.300 -0.033 0.000 1.150 293 P CA 1.969 65.055 63.100 -0.022 0.000 0.837 293 P CB -0.276 31.417 31.700 -0.011 0.000 0.786 294 A N -0.166 122.637 122.820 -0.028 0.000 1.902 294 A HA -0.247 4.073 4.320 0.000 0.000 0.217 294 A C 2.138 179.698 177.584 -0.040 0.000 1.181 294 A CA 1.781 53.799 52.037 -0.033 0.000 0.623 294 A CB -1.184 17.800 19.000 -0.026 0.000 0.818 294 A HN 0.191 nan 8.150 nan 0.000 0.443 295 E N -0.296 119.882 120.200 -0.037 0.000 2.047 295 E HA -0.059 4.291 4.350 0.000 0.000 0.191 295 E C 2.370 178.935 176.600 -0.059 0.000 0.987 295 E CA 0.866 57.241 56.400 -0.041 0.000 0.799 295 E CB -0.322 29.359 29.700 -0.032 0.000 0.752 295 E HN 0.599 nan 8.360 nan 0.000 0.449 296 A N 1.692 124.471 122.820 -0.068 0.000 1.892 296 A HA -0.258 4.062 4.320 0.000 0.000 0.218 296 A C 2.075 179.584 177.584 -0.124 0.000 1.188 296 A CA 1.602 53.574 52.037 -0.108 0.000 0.631 296 A CB -0.513 18.422 19.000 -0.107 0.000 0.822 296 A HN 0.096 nan 8.150 nan 0.000 0.447 297 R N -0.688 119.756 120.500 -0.093 0.000 2.081 297 R HA -0.054 4.286 4.340 0.000 0.000 0.235 297 R C 0.835 177.084 176.300 -0.085 0.000 1.131 297 R CA 1.238 57.284 56.100 -0.090 0.000 0.960 297 R CB -0.791 29.469 30.300 -0.067 0.000 0.856 297 R HN 0.509 nan 8.270 nan 0.000 0.436 301 G N 2.082 110.827 108.800 -0.092 0.000 2.295 301 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 301 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 301 G C 0.030 174.883 174.900 -0.079 0.000 1.055 301 G CA 0.459 45.513 45.100 -0.076 0.000 0.922 301 G HN 0.226 nan 8.290 nan 0.000 0.503 302 L N -1.031 120.139 121.223 -0.088 0.000 2.439 302 L HA 0.397 4.737 4.340 0.000 0.000 0.261 302 L C 1.889 178.711 176.870 -0.078 0.000 1.153 302 L CA -0.213 54.572 54.840 -0.090 0.000 0.808 302 L CB 0.838 42.840 42.059 -0.095 0.000 1.126 302 L HN 0.395 nan 8.230 nan 0.000 0.460 303 K N 0.573 120.924 120.400 -0.082 0.000 2.418 303 K HA 0.295 4.615 4.320 0.000 0.000 0.195 303 K C 0.502 177.058 176.600 -0.074 0.000 1.035 303 K CA 0.543 56.784 56.287 -0.076 0.000 1.003 303 K CB 0.157 32.608 32.500 -0.082 0.000 0.793 303 K HN 0.764 nan 8.250 nan 0.000 0.494 304 G N 1.616 110.372 108.800 -0.074 0.000 2.640 304 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 304 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 304 G C -2.549 172.301 174.900 -0.083 0.000 1.229 304 G CA -0.499 44.559 45.100 -0.070 0.000 0.796 304 G HN -0.074 nan 8.290 nan 0.000 0.654 305 P HA -0.084 nan 4.420 nan 0.000 0.226 305 P C 1.504 178.719 177.300 -0.140 0.000 1.153 305 P CA 1.576 64.623 63.100 -0.087 0.000 0.777 305 P CB 0.238 31.909 31.700 -0.048 0.000 0.794 306 Q N -0.886 118.841 119.800 -0.121 0.000 2.424 306 Q HA 0.028 4.369 4.340 0.000 0.000 0.204 306 Q C 0.470 176.374 176.000 -0.159 0.000 0.933 306 Q CA 0.806 56.529 55.803 -0.134 0.000 0.929 306 Q CB -0.867 27.817 28.738 -0.090 0.000 1.037 306 Q HN 0.161 nan 8.270 nan 0.000 0.511 307 N N 1.641 120.249 118.700 -0.154 0.000 2.455 307 N HA 0.149 4.889 4.740 0.000 0.000 0.258 307 N C -0.247 175.155 175.510 -0.180 0.000 1.158 307 N CA 0.128 53.092 53.050 -0.144 0.000 0.893 307 N CB 1.017 39.440 38.487 -0.107 0.000 1.173 307 N HN 0.278 nan 8.380 nan 0.000 0.503 308 V N -2.239 117.506 119.914 -0.281 0.000 3.046 308 V HA 0.527 4.647 4.120 0.000 0.000 0.316 308 V C 0.392 176.264 176.094 -0.370 0.000 1.104 308 V CA -1.149 60.932 62.300 -0.365 0.000 1.006 308 V CB 2.137 33.546 31.823 -0.690 0.000 1.058 308 V HN -0.122 nan 8.190 nan 0.000 0.440 309 N N 1.754 120.329 118.700 -0.208 0.000 3.250 309 N HA 0.434 5.174 4.740 0.000 0.000 0.307 309 N C -0.860 174.754 175.510 0.174 0.000 1.355 309 N CA -0.377 52.622 53.050 -0.085 0.000 1.192 309 N CB -0.864 37.534 38.487 -0.149 0.000 1.478 309 N HN 0.746 nan 8.380 nan 0.000 0.543 310 F N 0.000 119.984 119.950 0.056 0.000 2.286 310 F HA 0.000 4.527 4.527 0.000 0.000 0.279 310 F CA 0.000 58.047 58.000 0.078 0.000 1.383 310 F CB 0.000 39.043 39.000 0.071 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574