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 3nu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSXPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 2.853 123.468 120.570 0.074 0.000 3.141 2 I HA 0.129 4.297 4.170 -0.004 0.000 0.295 2 I C 0.182 176.376 176.117 0.128 0.000 1.252 2 I CA 0.192 61.549 61.300 0.095 0.000 1.406 2 I CB 0.666 38.726 38.000 0.100 0.000 1.333 2 I HN 0.589 nan 8.210 nan 0.000 0.594 3 E N 5.206 125.490 120.200 0.141 0.000 2.283 3 E HA 0.035 4.383 4.350 -0.004 0.000 0.278 3 E C 0.247 177.001 176.600 0.257 0.000 1.027 3 E CA -0.133 56.356 56.400 0.148 0.000 0.843 3 E CB 0.982 30.697 29.700 0.025 0.000 1.062 3 E HN 0.455 nan 8.360 nan 0.000 0.401 4 F N 3.086 123.113 119.950 0.128 0.000 2.074 4 F HA 0.075 4.600 4.527 -0.003 0.000 0.293 4 F C 0.886 176.844 175.800 0.264 0.000 1.116 4 F CA 1.090 59.197 58.000 0.178 0.000 1.212 4 F CB 0.404 39.484 39.000 0.133 0.000 0.998 4 F HN 0.333 nan 8.300 nan 0.000 0.471 5 I N 1.222 121.941 120.570 0.249 0.000 2.537 5 I HA 0.141 4.309 4.170 -0.004 0.000 0.276 5 I C -1.122 174.967 176.117 -0.048 0.000 1.063 5 I CA -0.716 60.659 61.300 0.126 0.000 1.144 5 I CB 0.750 38.873 38.000 0.205 0.000 1.252 5 I HN 0.008 nan 8.210 nan 0.000 0.480 6 D N 5.170 125.275 120.400 -0.492 0.000 2.425 6 D HA 0.140 4.777 4.640 -0.004 0.000 0.247 6 D C 0.639 176.835 176.300 -0.174 0.000 1.147 6 D CA 0.380 54.125 54.000 -0.425 0.000 0.879 6 D CB 1.086 41.452 40.800 -0.724 0.000 1.179 6 D HN 0.451 nan 8.370 nan 0.000 0.456 7 L N 3.301 124.479 121.223 -0.075 0.000 2.701 7 L HA 0.167 4.505 4.340 -0.004 0.000 0.238 7 L C 2.156 179.005 176.870 -0.035 0.000 1.106 7 L CA -0.261 54.578 54.840 -0.002 0.000 0.898 7 L CB -0.101 41.975 42.059 0.028 0.000 1.188 7 L HN 0.476 nan 8.230 nan 0.000 0.508 8 K N 1.268 121.620 120.400 -0.079 0.000 2.026 8 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 8 K C 1.566 178.092 176.600 -0.123 0.000 1.048 8 K CA 1.903 58.138 56.287 -0.087 0.000 0.929 8 K CB 0.062 32.515 32.500 -0.077 0.000 0.713 8 K HN 0.314 nan 8.250 nan 0.000 0.439 9 N N 0.321 118.913 118.700 -0.179 0.000 2.120 9 N HA -0.202 4.536 4.740 -0.004 0.000 0.188 9 N C 1.944 177.148 175.510 -0.510 0.000 1.024 9 N CA 1.187 54.041 53.050 -0.326 0.000 0.852 9 N CB -0.018 38.248 38.487 -0.368 0.000 1.003 9 N HN 0.276 nan 8.380 nan 0.000 0.424 10 Q N 1.125 120.634 119.800 -0.484 0.000 2.050 10 Q HA -0.261 4.077 4.340 -0.004 0.000 0.202 10 Q C 2.140 178.072 176.000 -0.114 0.000 0.980 10 Q CA 1.442 57.065 55.803 -0.300 0.000 0.840 10 Q CB -0.039 28.735 28.738 0.060 0.000 0.898 10 Q HN 0.442 nan 8.270 nan 0.000 0.424 11 Q N -0.452 119.322 119.800 -0.043 0.000 2.096 11 Q HA -0.211 4.127 4.340 -0.004 0.000 0.204 11 Q C 1.936 177.920 176.000 -0.027 0.000 0.982 11 Q CA 1.537 57.352 55.803 0.020 0.000 0.850 11 Q CB -0.216 28.551 28.738 0.049 0.000 0.901 11 Q HN 0.505 nan 8.270 nan 0.000 0.422 12 A N 1.052 123.827 122.820 -0.076 0.000 1.940 12 A HA -0.240 4.078 4.320 -0.004 0.000 0.219 12 A C 2.070 179.617 177.584 -0.062 0.000 1.176 12 A CA 1.678 53.672 52.037 -0.071 0.000 0.631 12 A CB -0.636 18.307 19.000 -0.094 0.000 0.814 12 A HN 0.402 nan 8.150 nan 0.000 0.446 13 R N 0.022 120.472 120.500 -0.085 0.000 2.090 13 R HA 0.010 4.348 4.340 -0.004 0.000 0.228 13 R C 1.410 177.702 176.300 -0.013 0.000 1.110 13 R CA 1.649 57.721 56.100 -0.046 0.000 0.973 13 R CB -0.223 30.050 30.300 -0.045 0.000 0.869 13 R HN 0.695 nan 8.270 nan 0.000 0.440 14 I N -2.241 118.324 120.570 -0.009 0.000 3.856 14 I HA 0.287 4.455 4.170 -0.004 0.000 0.330 14 I C 1.118 177.237 176.117 0.003 0.000 1.546 14 I CA -0.410 60.891 61.300 0.001 0.000 1.132 14 I CB 0.756 38.758 38.000 0.004 0.000 1.157 14 I HN -0.155 nan 8.210 nan 0.000 0.440 15 K N 2.257 122.660 120.400 0.005 0.000 2.044 15 K HA -0.207 4.111 4.320 -0.004 0.000 0.210 15 K C 1.393 177.999 176.600 0.010 0.000 1.049 15 K CA 2.328 58.624 56.287 0.015 0.000 0.927 15 K CB -0.177 32.326 32.500 0.005 0.000 0.713 15 K HN 0.376 nan 8.250 nan 0.000 0.443 16 D N 0.160 120.562 120.400 0.003 0.000 2.144 16 D HA -0.117 4.521 4.640 -0.004 0.000 0.199 16 D C 1.687 177.986 176.300 -0.001 0.000 0.984 16 D CA 1.151 55.152 54.000 0.001 0.000 0.834 16 D CB -0.016 40.784 40.800 -0.000 0.000 0.955 16 D HN 0.309 nan 8.370 nan 0.000 0.465 17 K N 0.100 120.497 120.400 -0.004 0.000 2.097 17 K HA 0.010 4.328 4.320 -0.004 0.000 0.205 17 K C 2.283 178.871 176.600 -0.019 0.000 1.050 17 K CA 0.452 56.733 56.287 -0.010 0.000 0.938 17 K CB 0.047 32.541 32.500 -0.011 0.000 0.718 17 K HN 0.150 nan 8.250 nan 0.000 0.442 18 I N 1.421 121.980 120.570 -0.018 0.000 2.179 18 I HA -0.292 3.876 4.170 -0.004 0.000 0.242 18 I C 1.799 177.915 176.117 -0.003 0.000 1.088 18 I CA 1.233 62.518 61.300 -0.024 0.000 1.357 18 I CB -0.284 37.716 38.000 0.000 0.000 1.051 18 I HN 0.141 nan 8.210 nan 0.000 0.409 19 D N 1.019 121.426 120.400 0.011 0.000 2.123 19 D HA -0.167 4.470 4.640 -0.004 0.000 0.196 19 D C 2.217 178.516 176.300 -0.002 0.000 0.992 19 D CA 1.646 55.652 54.000 0.010 0.000 0.833 19 D CB -0.117 40.688 40.800 0.009 0.000 0.954 19 D HN 0.362 nan 8.370 nan 0.000 0.455 20 A N 0.599 123.415 122.820 -0.006 0.000 1.898 20 A HA 0.003 4.321 4.320 -0.004 0.000 0.216 20 A C 2.368 179.942 177.584 -0.017 0.000 1.181 20 A CA 2.009 54.040 52.037 -0.010 0.000 0.620 20 A CB -0.972 18.024 19.000 -0.008 0.000 0.819 20 A HN 0.302 nan 8.150 nan 0.000 0.442 21 G N 0.158 108.946 108.800 -0.020 0.000 2.421 21 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.216 21 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.216 21 G C 1.535 176.417 174.900 -0.029 0.000 1.171 21 G CA 1.124 46.209 45.100 -0.026 0.000 0.775 21 G HN 0.462 nan 8.290 nan 0.000 0.543 22 I N 0.309 120.867 120.570 -0.020 0.000 2.163 22 I HA -0.216 3.951 4.170 -0.004 0.000 0.243 22 I C 3.025 179.128 176.117 -0.023 0.000 1.085 22 I CA 1.126 62.421 61.300 -0.009 0.000 1.347 22 I CB -0.161 37.846 38.000 0.012 0.000 1.044 22 I HN 0.138 nan 8.210 nan 0.000 0.408 23 Q N 0.460 120.245 119.800 -0.025 0.000 2.119 23 Q HA -0.143 4.195 4.340 -0.004 0.000 0.201 23 Q C 2.294 178.250 176.000 -0.073 0.000 0.972 23 Q CA 1.320 57.103 55.803 -0.034 0.000 0.847 23 Q CB -0.336 28.390 28.738 -0.020 0.000 0.903 23 Q HN 0.519 nan 8.270 nan 0.000 0.433 24 R N -0.176 120.275 120.500 -0.081 0.000 2.081 24 R HA -0.083 4.255 4.340 -0.004 0.000 0.235 24 R C 2.371 178.448 176.300 -0.372 0.000 1.131 24 R CA 1.243 57.270 56.100 -0.122 0.000 0.960 24 R CB -0.309 29.968 30.300 -0.039 0.000 0.856 24 R HN 0.075 nan 8.270 nan 0.000 0.436 25 V N 1.630 121.327 119.914 -0.363 0.000 2.295 25 V HA -0.215 3.902 4.120 -0.004 0.000 0.246 25 V C 2.303 178.110 176.094 -0.477 0.000 1.049 25 V CA 1.573 63.511 62.300 -0.602 0.000 1.024 25 V CB -0.412 31.331 31.823 -0.134 0.000 0.648 25 V HN 0.313 nan 8.190 nan 0.000 0.447 26 L N -0.326 120.816 121.223 -0.135 0.000 2.275 26 L HA -0.147 4.190 4.340 -0.004 0.000 0.215 26 L C 2.637 179.461 176.870 -0.077 0.000 1.119 26 L CA 1.518 56.375 54.840 0.028 0.000 0.790 26 L CB -0.678 41.419 42.059 0.063 0.000 0.919 26 L HN 0.344 nan 8.230 nan 0.000 0.443 27 R N 0.435 120.834 120.500 -0.169 0.000 2.055 27 R HA -0.170 4.168 4.340 -0.004 0.000 0.228 27 R C 2.575 178.808 176.300 -0.111 0.000 1.143 27 R CA 1.804 57.836 56.100 -0.113 0.000 0.945 27 R CB -0.210 30.041 30.300 -0.081 0.000 0.841 27 R HN 0.520 nan 8.270 nan 0.000 0.429 28 H N -1.662 117.350 119.070 -0.096 0.000 2.462 28 H HA 0.213 4.767 4.556 -0.004 0.000 0.292 28 H C 1.229 176.424 175.328 -0.222 0.000 1.049 28 H CA 0.960 56.931 56.048 -0.127 0.000 1.334 28 H CB -0.433 29.264 29.762 -0.108 0.000 1.404 28 H HN 0.526 nan 8.280 nan 0.000 0.544 29 G N 0.032 108.655 108.800 -0.295 0.000 2.155 29 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.257 29 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.257 29 G C 0.145 174.616 174.900 -0.716 0.000 0.983 29 G CA 0.392 45.083 45.100 -0.682 0.000 0.676 29 G HN 0.510 nan 8.290 nan 0.000 0.528 30 Q N 0.136 119.853 119.800 -0.138 0.000 2.844 30 Q HA 0.400 4.737 4.340 -0.004 0.000 0.235 30 Q C 0.727 176.681 176.000 -0.076 0.000 1.336 30 Q CA -0.424 55.307 55.803 -0.120 0.000 1.026 30 Q CB -0.170 28.468 28.738 -0.167 0.000 1.513 30 Q HN 0.613 nan 8.270 nan 0.000 0.577 31 Y N -0.120 120.246 120.300 0.111 0.000 2.509 31 Y HA -0.011 4.536 4.550 -0.004 0.000 0.293 31 Y C 0.847 176.780 175.900 0.055 0.000 1.133 31 Y CA 0.345 58.489 58.100 0.074 0.000 1.283 31 Y CB 0.564 39.051 38.460 0.044 0.000 1.001 31 Y HN 0.298 nan 8.280 nan 0.000 0.555 32 I N 0.977 121.643 120.570 0.159 0.000 2.382 32 I HA 0.117 4.285 4.170 -0.004 0.000 0.286 32 I C -0.196 175.950 176.117 0.049 0.000 1.002 32 I CA -1.024 60.337 61.300 0.102 0.000 1.135 32 I CB 1.483 39.541 38.000 0.097 0.000 1.288 32 I HN -0.037 nan 8.210 nan 0.000 0.448 33 L N 4.768 126.013 121.223 0.037 0.000 3.717 33 L HA -0.194 4.143 4.340 -0.004 0.000 0.414 33 L C 1.089 177.946 176.870 -0.021 0.000 1.228 33 L CA 0.972 55.816 54.840 0.007 0.000 0.918 33 L CB -2.090 39.971 42.059 0.004 0.000 1.865 33 L HN 0.890 nan 8.230 nan 0.000 0.922 34 G N -0.729 108.059 108.800 -0.020 0.000 2.653 34 G HA2 0.397 4.355 3.960 -0.004 0.000 0.265 34 G HA3 0.397 4.355 3.960 -0.004 0.000 0.265 34 G C -1.132 173.707 174.900 -0.102 0.000 1.237 34 G CA -0.191 44.852 45.100 -0.095 0.000 0.946 34 G HN 0.255 nan 8.290 nan 0.000 0.522 35 P HA -0.069 nan 4.420 nan 0.000 0.216 35 P C 1.406 178.676 177.300 -0.050 0.000 1.150 35 P CA 1.196 64.225 63.100 -0.117 0.000 0.837 35 P CB 0.224 31.827 31.700 -0.161 0.000 0.786 36 E N -0.949 119.241 120.200 -0.017 0.000 2.204 36 E HA -0.103 4.244 4.350 -0.004 0.000 0.195 36 E C 1.922 178.511 176.600 -0.018 0.000 0.990 36 E CA 0.693 57.092 56.400 -0.002 0.000 0.821 36 E CB -0.966 28.750 29.700 0.026 0.000 0.750 36 E HN 0.047 nan 8.360 nan 0.000 0.477 37 V N 0.480 120.385 119.914 -0.016 0.000 2.261 37 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 37 V C 2.130 178.214 176.094 -0.017 0.000 1.047 37 V CA 2.237 64.526 62.300 -0.018 0.000 1.015 37 V CB -0.813 31.005 31.823 -0.008 0.000 0.642 37 V HN 0.330 nan 8.190 nan 0.000 0.446 38 T N -0.678 113.867 114.554 -0.016 0.000 2.746 38 T HA -0.219 4.128 4.350 -0.004 0.000 0.267 38 T C 1.866 176.567 174.700 0.001 0.000 1.039 38 T CA 1.704 63.800 62.100 -0.006 0.000 1.142 38 T CB -0.206 68.655 68.868 -0.010 0.000 0.866 38 T HN 0.613 nan 8.240 nan 0.000 0.444 39 E N 0.484 120.680 120.200 -0.006 0.000 2.038 39 E HA -0.159 4.188 4.350 -0.004 0.000 0.195 39 E C 2.212 178.815 176.600 0.004 0.000 1.000 39 E CA 1.038 57.438 56.400 0.000 0.000 0.803 39 E CB -0.192 29.504 29.700 -0.006 0.000 0.750 39 E HN 0.287 nan 8.360 nan 0.000 0.448 40 L N 1.623 122.835 121.223 -0.018 0.000 2.012 40 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 40 L C 2.014 178.890 176.870 0.010 0.000 1.073 40 L CA 1.933 56.752 54.840 -0.035 0.000 0.748 40 L CB -0.364 41.636 42.059 -0.098 0.000 0.891 40 L HN 0.148 nan 8.230 nan 0.000 0.431 41 E N -0.534 119.676 120.200 0.016 0.000 2.070 41 E HA -0.254 4.094 4.350 -0.004 0.000 0.197 41 E C 1.813 178.474 176.600 0.100 0.000 1.004 41 E CA 1.494 57.922 56.400 0.046 0.000 0.805 41 E CB -0.214 29.498 29.700 0.020 0.000 0.744 41 E HN 0.583 nan 8.360 nan 0.000 0.451 42 D N 0.160 120.606 120.400 0.077 0.000 2.097 42 D HA -0.124 4.514 4.640 -0.004 0.000 0.195 42 D C 1.994 178.370 176.300 0.125 0.000 0.989 42 D CA 0.983 55.036 54.000 0.088 0.000 0.827 42 D CB -0.179 40.654 40.800 0.055 0.000 0.966 42 D HN 0.108 nan 8.370 nan 0.000 0.456 43 R N 0.087 120.657 120.500 0.117 0.000 2.075 43 R HA 0.004 4.341 4.340 -0.004 0.000 0.232 43 R C 2.590 179.042 176.300 0.252 0.000 1.126 43 R CA 0.550 56.739 56.100 0.149 0.000 0.963 43 R CB -0.348 30.009 30.300 0.094 0.000 0.858 43 R HN 0.215 nan 8.270 nan 0.000 0.435 44 L N 0.203 121.592 121.223 0.276 0.000 2.017 44 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 44 L C 2.732 179.982 176.870 0.634 0.000 1.073 44 L CA 1.294 56.432 54.840 0.496 0.000 0.745 44 L CB -0.647 41.719 42.059 0.512 0.000 0.894 44 L HN 0.245 nan 8.230 nan 0.000 0.432 45 A N -0.095 123.039 122.820 0.524 0.000 1.908 45 A HA -0.252 4.066 4.320 -0.004 0.000 0.218 45 A C 1.931 179.674 177.584 0.265 0.000 1.181 45 A CA 2.153 54.454 52.037 0.439 0.000 0.627 45 A CB -0.561 18.609 19.000 0.283 0.000 0.818 45 A HN 0.367 nan 8.150 nan 0.000 0.445 46 D N -1.343 119.191 120.400 0.223 0.000 2.144 46 D HA -0.102 4.536 4.640 -0.004 0.000 0.200 46 D C 1.594 177.990 176.300 0.160 0.000 0.978 46 D CA 1.029 55.119 54.000 0.151 0.000 0.833 46 D CB -0.426 40.451 40.800 0.129 0.000 0.961 46 D HN 0.484 nan 8.370 nan 0.000 0.470 47 F N 1.109 121.119 119.950 0.100 0.000 2.126 47 F HA -0.210 4.315 4.527 -0.002 0.000 0.299 47 F C 2.105 177.881 175.800 -0.041 0.000 1.096 47 F CA 1.119 59.159 58.000 0.067 0.000 1.255 47 F CB -0.020 39.085 39.000 0.175 0.000 0.997 47 F HN -0.206 nan 8.300 nan 0.000 0.479 48 V N -0.131 119.840 119.914 0.094 0.000 2.591 48 V HA 0.094 4.212 4.120 -0.004 0.000 0.249 48 V C 1.956 177.975 176.094 -0.125 0.000 1.053 48 V CA 1.336 63.555 62.300 -0.136 0.000 1.068 48 V CB -0.815 30.846 31.823 -0.270 0.000 0.689 48 V HN 0.678 nan 8.190 nan 0.000 0.462 49 G N -0.150 108.627 108.800 -0.038 0.000 2.141 49 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.242 49 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.242 49 G C 0.191 175.092 174.900 0.001 0.000 0.982 49 G CA 0.192 45.273 45.100 -0.033 0.000 0.662 49 G HN 1.024 nan 8.290 nan 0.000 0.527 50 A N -0.297 122.556 122.820 0.054 0.000 2.316 50 A HA 0.787 5.104 4.320 -0.004 0.000 0.284 50 A C 1.215 178.844 177.584 0.075 0.000 1.115 50 A CA 0.797 52.899 52.037 0.108 0.000 0.812 50 A CB 0.792 19.942 19.000 0.250 0.000 1.064 50 A HN 0.382 nan 8.150 nan 0.000 0.489 51 K N -0.007 120.389 120.400 -0.006 0.000 2.097 51 K HA -0.050 4.268 4.320 -0.004 0.000 0.205 51 K C -0.806 175.562 176.600 -0.386 0.000 1.050 51 K CA 1.308 57.436 56.287 -0.265 0.000 0.938 51 K CB -0.130 32.110 32.500 -0.434 0.000 0.718 51 K HN 0.692 nan 8.250 nan 0.000 0.442 52 Y N -1.072 119.302 120.300 0.123 0.000 2.425 52 Y HA 0.332 4.880 4.550 -0.004 0.000 0.344 52 Y C -0.790 175.164 175.900 0.089 0.000 0.969 52 Y CA -1.275 56.877 58.100 0.087 0.000 1.052 52 Y CB 1.730 40.217 38.460 0.046 0.000 1.215 52 Y HN -0.077 nan 8.280 nan 0.000 0.451 53 C N 5.461 124.856 119.300 0.159 0.000 2.340 53 C HA 0.793 5.251 4.460 -0.004 0.000 0.323 53 C C -0.984 173.934 174.990 -0.121 0.000 1.260 53 C CA -0.776 58.156 59.018 -0.143 0.000 1.464 53 C CB -1.215 26.452 27.740 -0.122 0.000 2.156 53 C HN 0.704 nan 8.230 nan 0.000 0.476 54 I N 6.218 126.665 120.570 -0.205 0.000 2.359 54 I HA 0.311 4.478 4.170 -0.004 0.000 0.284 54 I C 0.774 176.799 176.117 -0.154 0.000 1.018 54 I CA 0.383 61.606 61.300 -0.128 0.000 1.173 54 I CB 1.509 39.450 38.000 -0.097 0.000 1.326 54 I HN 0.763 nan 8.210 nan 0.000 0.462 55 S N 5.187 120.830 115.700 -0.094 0.000 2.585 55 S HA 0.684 5.151 4.470 -0.004 0.000 0.273 55 S C 0.147 174.725 174.600 -0.037 0.000 1.339 55 S CA -0.627 57.545 58.200 -0.047 0.000 1.028 55 S CB 1.097 64.300 63.200 0.005 0.000 0.906 55 S HN 0.851 nan 8.310 nan 0.000 0.528 56 C N -0.447 118.842 119.300 -0.019 0.000 3.292 56 C HA 0.913 5.371 4.460 -0.004 0.000 0.369 56 C C 1.510 176.502 174.990 0.003 0.000 1.664 56 C CA -0.298 58.706 59.018 -0.023 0.000 1.204 56 C CB 0.854 28.564 27.740 -0.050 0.000 1.978 56 C HN 1.024 nan 8.230 nan 0.000 0.435 57 A N 0.746 123.564 122.820 -0.003 0.000 2.016 57 A HA 0.379 4.697 4.320 -0.004 0.000 0.217 57 A C 0.547 178.151 177.584 0.033 0.000 1.162 57 A CA 1.642 53.691 52.037 0.020 0.000 0.662 57 A CB -0.891 18.116 19.000 0.011 0.000 0.812 57 A HN 1.432 nan 8.150 nan 0.000 0.450 58 N N -5.496 113.209 118.700 0.008 0.000 3.348 58 N HA 0.357 5.095 4.740 -0.004 0.000 0.233 58 N C 0.575 176.064 175.510 -0.035 0.000 1.440 58 N CA -0.057 52.999 53.050 0.009 0.000 0.887 58 N CB 0.168 38.686 38.487 0.052 0.000 1.410 58 N HN -0.047 nan 8.380 nan 0.000 0.502 59 G N -1.019 107.754 108.800 -0.045 0.000 2.443 59 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.219 59 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.219 59 G C 0.705 175.598 174.900 -0.012 0.000 1.131 59 G CA 1.519 46.586 45.100 -0.056 0.000 0.775 59 G HN 0.611 nan 8.290 nan 0.000 0.547 60 T N 1.022 115.583 114.554 0.012 0.000 2.770 60 T HA -0.049 4.299 4.350 -0.004 0.000 0.263 60 T C 1.983 176.683 174.700 -0.001 0.000 1.039 60 T CA 1.340 63.452 62.100 0.020 0.000 1.142 60 T CB -0.281 68.609 68.868 0.037 0.000 0.868 60 T HN 0.148 nan 8.240 nan 0.000 0.435 61 D N 1.543 121.939 120.400 -0.006 0.000 2.133 61 D HA -0.075 4.563 4.640 -0.004 0.000 0.195 61 D C 2.305 178.590 176.300 -0.026 0.000 0.997 61 D CA 1.337 55.326 54.000 -0.018 0.000 0.840 61 D CB -0.547 40.240 40.800 -0.021 0.000 0.947 61 D HN 0.385 nan 8.370 nan 0.000 0.452 62 A N 0.339 123.140 122.820 -0.032 0.000 1.892 62 A HA -0.184 4.133 4.320 -0.004 0.000 0.218 62 A C 2.350 179.922 177.584 -0.019 0.000 1.188 62 A CA 1.275 53.289 52.037 -0.037 0.000 0.631 62 A CB -0.905 18.064 19.000 -0.052 0.000 0.822 62 A HN 0.256 nan 8.150 nan 0.000 0.447 63 L N -0.974 120.243 121.223 -0.009 0.000 2.083 63 L HA -0.233 4.105 4.340 -0.004 0.000 0.209 63 L C 2.916 179.781 176.870 -0.007 0.000 1.083 63 L CA 1.767 56.608 54.840 0.000 0.000 0.752 63 L CB -0.485 41.578 42.059 0.006 0.000 0.899 63 L HN 0.613 nan 8.230 nan 0.000 0.433 64 Q N 0.629 120.421 119.800 -0.013 0.000 2.050 64 Q HA -0.223 4.115 4.340 -0.004 0.000 0.202 64 Q C 2.351 178.340 176.000 -0.020 0.000 0.980 64 Q CA 1.743 57.535 55.803 -0.018 0.000 0.840 64 Q CB -0.071 28.655 28.738 -0.020 0.000 0.898 64 Q HN 0.508 nan 8.270 nan 0.000 0.424 65 I N 0.107 120.663 120.570 -0.024 0.000 2.226 65 I HA -0.281 3.887 4.170 -0.004 0.000 0.245 65 I C 2.290 178.393 176.117 -0.023 0.000 1.100 65 I CA 0.858 62.141 61.300 -0.029 0.000 1.374 65 I CB -0.182 37.795 38.000 -0.038 0.000 1.057 65 I HN 0.096 nan 8.210 nan 0.000 0.413 66 V N 0.269 120.173 119.914 -0.017 0.000 2.343 66 V HA -0.297 3.820 4.120 -0.004 0.000 0.247 66 V C 2.393 178.483 176.094 -0.007 0.000 1.051 66 V CA 1.801 64.096 62.300 -0.009 0.000 1.036 66 V CB -0.713 31.113 31.823 0.004 0.000 0.654 66 V HN 0.477 nan 8.190 nan 0.000 0.451 67 Q N -0.877 118.918 119.800 -0.007 0.000 2.124 67 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 67 Q C 2.284 178.277 176.000 -0.012 0.000 0.977 67 Q CA 1.651 57.449 55.803 -0.009 0.000 0.850 67 Q CB -0.249 28.482 28.738 -0.012 0.000 0.901 67 Q HN 0.580 nan 8.270 nan 0.000 0.429 68 M N 0.034 119.625 119.600 -0.014 0.000 2.108 68 M HA -0.177 4.301 4.480 -0.004 0.000 0.261 68 M C 2.335 178.627 176.300 -0.013 0.000 1.066 68 M CA 1.540 56.831 55.300 -0.015 0.000 1.107 68 M CB -0.320 32.270 32.600 -0.017 0.000 1.356 68 M HN 0.232 nan 8.290 nan 0.000 0.406 69 A N 0.009 122.820 122.820 -0.015 0.000 2.019 69 A HA -0.068 4.250 4.320 -0.004 0.000 0.219 69 A C 1.959 179.537 177.584 -0.010 0.000 1.164 69 A CA 1.227 53.255 52.037 -0.015 0.000 0.644 69 A CB -0.732 18.255 19.000 -0.022 0.000 0.805 69 A HN 0.493 nan 8.150 nan 0.000 0.449 70 L N -1.423 119.796 121.223 -0.007 0.000 2.592 70 L HA 0.223 4.560 4.340 -0.004 0.000 0.227 70 L C 1.518 178.386 176.870 -0.004 0.000 1.127 70 L CA 0.498 55.336 54.840 -0.002 0.000 0.884 70 L CB -0.033 42.027 42.059 0.002 0.000 1.065 70 L HN 0.553 nan 8.230 nan 0.000 0.457 71 G N 0.433 109.229 108.800 -0.007 0.000 2.149 71 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.235 71 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.235 71 G C 0.161 175.055 174.900 -0.010 0.000 1.018 71 G CA -0.044 45.051 45.100 -0.007 0.000 0.728 71 G HN 0.076 nan 8.290 nan 0.000 0.508 72 V N 0.283 120.190 119.914 -0.012 0.000 2.585 72 V HA 0.606 4.724 4.120 -0.004 0.000 0.296 72 V C 1.164 177.246 176.094 -0.019 0.000 1.035 72 V CA 1.301 63.591 62.300 -0.017 0.000 1.084 72 V CB 0.979 32.791 31.823 -0.020 0.000 0.953 72 V HN 1.297 nan 8.190 nan 0.000 0.483 73 G N 5.519 114.306 108.800 -0.022 0.000 2.561 73 G HA2 0.504 4.462 3.960 -0.004 0.000 0.310 73 G HA3 0.504 4.462 3.960 -0.004 0.000 0.310 73 G C -3.393 171.493 174.900 -0.024 0.000 1.292 73 G CA -1.041 44.046 45.100 -0.021 0.000 0.811 73 G HN 0.448 nan 8.290 nan 0.000 0.482 74 P HA 0.283 nan 4.420 nan 0.000 0.262 74 P C 0.959 178.245 177.300 -0.023 0.000 1.182 74 P CA 2.177 65.263 63.100 -0.023 0.000 0.761 74 P CB 0.846 32.535 31.700 -0.019 0.000 0.795 75 G N 1.752 110.536 108.800 -0.027 0.000 2.217 75 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.246 75 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.246 75 G C -0.069 174.812 174.900 -0.031 0.000 0.990 75 G CA -0.257 44.827 45.100 -0.026 0.000 0.627 75 G HN 0.510 nan 8.290 nan 0.000 0.522 76 D N 0.893 121.272 120.400 -0.035 0.000 2.277 76 D HA 0.597 5.234 4.640 -0.004 0.000 0.250 76 D C 0.298 176.565 176.300 -0.055 0.000 1.032 76 D CA -0.065 53.911 54.000 -0.040 0.000 0.947 76 D CB 1.189 41.969 40.800 -0.034 0.000 1.159 76 D HN 0.479 nan 8.370 nan 0.000 0.460 77 E N -0.047 120.115 120.200 -0.063 0.000 2.212 77 E HA 0.537 4.885 4.350 -0.004 0.000 0.268 77 E C -1.086 175.465 176.600 -0.082 0.000 0.902 77 E CA -0.897 55.453 56.400 -0.084 0.000 0.779 77 E CB 2.456 32.101 29.700 -0.092 0.000 1.172 77 E HN 0.019 nan 8.360 nan 0.000 0.409 78 V N 4.028 123.885 119.914 -0.096 0.000 2.531 78 V HA 0.354 4.471 4.120 -0.004 0.000 0.301 78 V C -0.257 175.777 176.094 -0.101 0.000 1.034 78 V CA -0.674 61.578 62.300 -0.080 0.000 0.865 78 V CB 1.471 33.257 31.823 -0.061 0.000 0.995 78 V HN 0.623 nan 8.190 nan 0.000 0.424 79 I N 4.935 125.459 120.570 -0.077 0.000 2.441 79 I HA 0.476 4.644 4.170 -0.004 0.000 0.287 79 I C 0.579 176.681 176.117 -0.026 0.000 1.049 79 I CA 0.401 61.661 61.300 -0.067 0.000 1.381 79 I CB 1.540 39.507 38.000 -0.056 0.000 1.409 79 I HN 0.831 nan 8.210 nan 0.000 0.523 80 T N 4.524 119.083 114.554 0.007 0.000 2.896 80 T HA 0.568 4.915 4.350 -0.004 0.000 0.297 80 T C -2.880 171.908 174.700 0.147 0.000 1.108 80 T CA -2.219 59.925 62.100 0.074 0.000 1.004 80 T CB 2.182 71.113 68.868 0.104 0.000 1.159 80 T HN 0.189 nan 8.240 nan 0.000 0.499 81 P HA 0.203 nan 4.420 nan 0.000 0.269 81 P C 1.073 178.453 177.300 0.133 0.000 1.215 81 P CA -0.024 63.148 63.100 0.119 0.000 0.780 81 P CB 0.427 32.179 31.700 0.087 0.000 0.898 82 G N 1.386 110.235 108.800 0.081 0.000 2.403 82 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.216 82 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.216 82 G C 0.107 174.971 174.900 -0.060 0.000 1.154 82 G CA 0.178 45.188 45.100 -0.150 0.000 0.784 82 G HN 0.503 nan 8.290 nan 0.000 0.538 83 F N 2.073 121.987 119.950 -0.059 0.000 2.334 83 F HA 0.608 5.133 4.527 -0.004 0.000 0.365 83 F C 0.119 175.930 175.800 0.018 0.000 1.124 83 F CA -0.316 57.688 58.000 0.006 0.000 1.166 83 F CB 0.935 39.985 39.000 0.083 0.000 1.355 83 F HN 0.009 nan 8.300 nan 0.000 0.532 84 T N 3.757 118.056 114.554 -0.425 0.000 2.663 84 T HA 0.178 4.526 4.350 -0.004 0.000 0.305 84 T C -1.804 172.365 174.700 -0.883 0.000 1.660 84 T CA -0.534 61.284 62.100 -0.470 0.000 0.976 84 T CB 0.153 68.910 68.868 -0.186 0.000 1.705 84 T HN 0.248 nan 8.240 nan 0.000 0.494 85 Y N 1.448 121.146 120.300 -1.003 0.000 2.397 85 Y HA 0.394 4.941 4.550 -0.004 0.000 0.335 85 Y C 1.503 177.135 175.900 -0.446 0.000 1.213 85 Y CA 0.362 57.917 58.100 -0.908 0.000 1.391 85 Y CB 0.873 39.049 38.460 -0.472 0.000 1.293 85 Y HN 0.371 nan 8.280 nan 0.000 0.557 86 V N 5.583 124.897 119.914 -0.999 0.000 2.568 86 V HA -0.293 3.825 4.120 -0.004 0.000 0.253 86 V C 1.967 177.783 176.094 -0.463 0.000 1.072 86 V CA 2.359 64.267 62.300 -0.653 0.000 1.084 86 V CB -1.078 30.384 31.823 -0.602 0.000 0.676 86 V HN 1.013 nan 8.190 nan 0.000 0.469 87 A N -0.604 121.903 122.820 -0.521 0.000 1.986 87 A HA -0.245 4.073 4.320 -0.004 0.000 0.220 87 A C 2.313 179.849 177.584 -0.079 0.000 1.171 87 A CA 2.617 54.553 52.037 -0.167 0.000 0.640 87 A CB -1.062 17.978 19.000 0.067 0.000 0.811 87 A HN 0.591 nan 8.150 nan 0.000 0.451 88 T N -0.173 114.339 114.554 -0.069 0.000 2.788 88 T HA 0.031 4.379 4.350 -0.004 0.000 0.268 88 T C 1.945 176.635 174.700 -0.017 0.000 1.044 88 T CA 1.661 63.747 62.100 -0.024 0.000 1.139 88 T CB -0.222 68.636 68.868 -0.016 0.000 0.867 88 T HN 0.621 nan 8.240 nan 0.000 0.454 89 A N 0.520 123.327 122.820 -0.022 0.000 2.085 89 A HA 0.250 4.567 4.320 -0.004 0.000 0.208 89 A C 2.101 179.668 177.584 -0.028 0.000 1.191 89 A CA 0.516 52.559 52.037 0.010 0.000 0.799 89 A CB -0.202 18.882 19.000 0.140 0.000 0.877 89 A HN 0.468 nan 8.150 nan 0.000 0.473 90 E N 0.679 120.842 120.200 -0.062 0.000 2.085 90 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 90 E C 2.015 178.584 176.600 -0.051 0.000 0.994 90 E CA 2.004 58.363 56.400 -0.069 0.000 0.801 90 E CB -0.129 29.504 29.700 -0.111 0.000 0.743 90 E HN 0.693 nan 8.360 nan 0.000 0.453 91 T N -1.546 112.981 114.554 -0.045 0.000 2.821 91 T HA -0.097 4.251 4.350 -0.004 0.000 0.267 91 T C 2.017 176.698 174.700 -0.032 0.000 1.046 91 T CA 1.194 63.274 62.100 -0.033 0.000 1.139 91 T CB -0.565 68.288 68.868 -0.024 0.000 0.871 91 T HN 0.020 nan 8.240 nan 0.000 0.454 92 V N 2.471 122.364 119.914 -0.036 0.000 2.255 92 V HA -0.135 3.983 4.120 -0.004 0.000 0.247 92 V C 3.275 179.342 176.094 -0.044 0.000 1.051 92 V CA 1.860 64.135 62.300 -0.042 0.000 1.018 92 V CB -1.498 30.291 31.823 -0.057 0.000 0.641 92 V HN 0.689 nan 8.190 nan 0.000 0.445 93 A N -0.325 122.469 122.820 -0.044 0.000 1.930 93 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 93 A C 2.152 179.716 177.584 -0.033 0.000 1.175 93 A CA 1.879 53.892 52.037 -0.040 0.000 0.627 93 A CB -0.569 18.409 19.000 -0.036 0.000 0.815 93 A HN 0.463 nan 8.150 nan 0.000 0.443 94 L N -0.202 121.001 121.223 -0.032 0.000 2.042 94 L HA -0.100 4.238 4.340 -0.004 0.000 0.210 94 L C 1.949 178.805 176.870 -0.024 0.000 1.076 94 L CA 1.770 56.593 54.840 -0.027 0.000 0.749 94 L CB -0.388 41.656 42.059 -0.026 0.000 0.893 94 L HN 0.391 nan 8.230 nan 0.000 0.432 95 L N -0.674 120.534 121.223 -0.026 0.000 2.599 95 L HA 0.193 4.531 4.340 -0.004 0.000 0.230 95 L C 1.594 178.449 176.870 -0.025 0.000 1.141 95 L CA 0.575 55.401 54.840 -0.024 0.000 0.877 95 L CB -0.717 41.328 42.059 -0.024 0.000 1.009 95 L HN 0.588 nan 8.230 nan 0.000 0.447 96 G N -0.257 108.527 108.800 -0.028 0.000 2.176 96 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.253 96 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.253 96 G C 0.379 175.259 174.900 -0.034 0.000 0.979 96 G CA 0.056 45.139 45.100 -0.028 0.000 0.641 96 G HN 0.502 nan 8.290 nan 0.000 0.530 97 A N -0.326 122.471 122.820 -0.039 0.000 2.246 97 A HA 0.749 5.067 4.320 -0.004 0.000 0.291 97 A C 0.514 178.059 177.584 -0.064 0.000 1.103 97 A CA 0.411 52.419 52.037 -0.049 0.000 0.844 97 A CB 0.629 19.600 19.000 -0.049 0.000 1.136 97 A HN 0.624 nan 8.150 nan 0.000 0.500 98 K N 0.862 121.214 120.400 -0.080 0.000 2.240 98 K HA 0.446 4.764 4.320 -0.004 0.000 0.271 98 K C -2.807 173.696 176.600 -0.162 0.000 1.018 98 K CA -1.995 54.226 56.287 -0.109 0.000 0.874 98 K CB 0.955 33.395 32.500 -0.100 0.000 1.098 98 K HN 0.299 nan 8.250 nan 0.000 0.458 99 P HA 0.041 nan 4.420 nan 0.000 0.271 99 P C -1.132 175.831 177.300 -0.563 0.000 1.220 99 P CA -0.412 62.467 63.100 -0.370 0.000 0.768 99 P CB 1.003 32.459 31.700 -0.405 0.000 0.848 100 V N 5.468 125.099 119.914 -0.471 0.000 2.409 100 V HA 0.279 4.396 4.120 -0.004 0.000 0.291 100 V C -0.548 175.349 176.094 -0.329 0.000 1.020 100 V CA -0.569 61.498 62.300 -0.388 0.000 0.848 100 V CB 0.534 32.240 31.823 -0.194 0.000 0.990 100 V HN 0.362 nan 8.190 nan 0.000 0.430 101 Y N 3.517 123.804 120.300 -0.022 0.000 2.308 101 Y HA 0.619 5.166 4.550 -0.004 0.000 0.329 101 Y C 0.267 176.161 175.900 -0.011 0.000 1.111 101 Y CA -0.798 57.294 58.100 -0.014 0.000 1.179 101 Y CB 1.508 39.964 38.460 -0.006 0.000 1.201 101 Y HN 0.342 nan 8.280 nan 0.000 0.483 102 V N 3.205 123.219 119.914 0.167 0.000 2.628 102 V HA 0.251 4.369 4.120 -0.004 0.000 0.306 102 V C -0.196 175.950 176.094 0.085 0.000 1.045 102 V CA -1.020 61.333 62.300 0.087 0.000 0.905 102 V CB 2.039 33.886 31.823 0.040 0.000 0.997 102 V HN 0.683 nan 8.190 nan 0.000 0.436 103 D N 1.721 122.154 120.400 0.056 0.000 2.377 103 D HA 0.426 5.064 4.640 -0.004 0.000 0.245 103 D C -0.106 176.216 176.300 0.037 0.000 1.196 103 D CA -0.071 53.956 54.000 0.046 0.000 0.962 103 D CB 1.122 41.936 40.800 0.023 0.000 1.127 103 D HN 0.519 nan 8.370 nan 0.000 0.471 104 I N -1.790 118.801 120.570 0.034 0.000 2.822 104 I HA 0.402 4.569 4.170 -0.004 0.000 0.312 104 I C 0.184 176.286 176.117 -0.026 0.000 1.011 104 I CA -0.972 60.346 61.300 0.029 0.000 1.105 104 I CB 1.287 39.342 38.000 0.091 0.000 1.291 104 I HN 0.072 nan 8.210 nan 0.000 0.474 105 D N 4.168 124.544 120.400 -0.040 0.000 2.351 105 D HA 0.163 4.801 4.640 -0.004 0.000 0.251 105 D C -1.702 174.492 176.300 -0.178 0.000 1.137 105 D CA -1.830 52.118 54.000 -0.087 0.000 0.879 105 D CB 1.704 42.468 40.800 -0.060 0.000 1.181 105 D HN 0.378 nan 8.370 nan 0.000 0.448 106 P HA -0.052 nan 4.420 nan 0.000 0.226 106 P C 0.962 177.974 177.300 -0.480 0.000 1.153 106 P CA 0.800 63.725 63.100 -0.292 0.000 0.777 106 P CB 0.556 32.139 31.700 -0.196 0.000 0.794 107 R N -0.432 119.832 120.500 -0.393 0.000 2.123 107 R HA 0.048 4.386 4.340 -0.004 0.000 0.209 107 R C 2.368 178.496 176.300 -0.286 0.000 1.078 107 R CA 1.781 57.670 56.100 -0.352 0.000 1.028 107 R CB -0.829 29.263 30.300 -0.346 0.000 0.939 107 R HN 0.250 nan 8.270 nan 0.000 0.463 108 T N -3.121 111.353 114.554 -0.133 0.000 3.067 108 T HA -0.019 4.329 4.350 -0.004 0.000 0.257 108 T C 0.307 175.083 174.700 0.126 0.000 1.105 108 T CA 0.264 62.404 62.100 0.067 0.000 1.104 108 T CB -0.075 68.869 68.868 0.126 0.000 0.925 108 T HN 0.340 nan 8.240 nan 0.000 0.498 109 Y N 0.365 120.726 120.300 0.102 0.000 4.798 109 Y HA -0.196 4.352 4.550 -0.004 0.000 0.237 109 Y C 0.266 176.222 175.900 0.093 0.000 1.017 109 Y CA 0.193 58.355 58.100 0.104 0.000 2.010 109 Y CB -2.781 35.804 38.460 0.209 0.000 1.582 109 Y HN 0.340 nan 8.280 nan 0.000 0.621 110 N N 0.666 119.443 118.700 0.128 0.000 2.472 110 N HA 0.418 5.156 4.740 -0.004 0.000 0.289 110 N C -0.121 175.402 175.510 0.022 0.000 1.156 110 N CA -0.895 52.192 53.050 0.061 0.000 0.940 110 N CB 1.171 39.665 38.487 0.011 0.000 1.200 110 N HN 0.246 nan 8.380 nan 0.000 0.511 111 L N 1.089 122.307 121.223 -0.008 0.000 2.667 111 L HA -0.101 4.237 4.340 -0.004 0.000 0.278 111 L C 0.172 177.016 176.870 -0.043 0.000 1.217 111 L CA 0.412 55.239 54.840 -0.022 0.000 0.935 111 L CB 0.159 42.185 42.059 -0.054 0.000 1.193 111 L HN 0.419 nan 8.230 nan 0.000 0.493 112 D N 7.868 128.255 120.400 -0.022 0.000 2.338 112 D HA 0.126 4.764 4.640 -0.004 0.000 0.255 112 D C -1.505 174.778 176.300 -0.028 0.000 1.237 112 D CA -2.041 51.944 54.000 -0.026 0.000 0.883 112 D CB 1.359 42.148 40.800 -0.019 0.000 1.087 112 D HN 0.346 nan 8.370 nan 0.000 0.485 113 P HA -0.156 nan 4.420 nan 0.000 0.220 113 P C 0.908 178.204 177.300 -0.007 0.000 1.148 113 P CA 1.008 64.091 63.100 -0.028 0.000 0.803 113 P CB 0.343 32.028 31.700 -0.026 0.000 0.782 114 Q N -0.791 119.005 119.800 -0.006 0.000 2.436 114 Q HA 0.039 4.377 4.340 -0.004 0.000 0.209 114 Q C 1.826 177.827 176.000 0.001 0.000 0.965 114 Q CA 0.665 56.469 55.803 0.000 0.000 0.910 114 Q CB -0.272 28.464 28.738 -0.004 0.000 0.980 114 Q HN 0.353 nan 8.270 nan 0.000 0.491 115 L N -0.534 120.687 121.223 -0.002 0.000 2.664 115 L HA 0.048 4.386 4.340 -0.004 0.000 0.233 115 L C 1.623 178.493 176.870 -0.000 0.000 1.113 115 L CA -0.179 54.661 54.840 0.000 0.000 0.896 115 L CB 0.130 42.190 42.059 0.001 0.000 1.163 115 L HN 0.202 nan 8.230 nan 0.000 0.497 116 L N 0.673 121.895 121.223 -0.003 0.000 2.027 116 L HA -0.154 4.183 4.340 -0.004 0.000 0.206 116 L C 2.328 179.190 176.870 -0.014 0.000 1.074 116 L CA 1.968 56.802 54.840 -0.010 0.000 0.745 116 L CB -0.358 41.694 42.059 -0.011 0.000 0.898 116 L HN 0.242 nan 8.230 nan 0.000 0.433 117 E N -0.587 119.620 120.200 0.011 0.000 2.153 117 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 117 E C 2.065 178.661 176.600 -0.006 0.000 0.988 117 E CA 1.043 57.458 56.400 0.024 0.000 0.811 117 E CB -0.182 29.573 29.700 0.091 0.000 0.746 117 E HN 0.608 nan 8.360 nan 0.000 0.466 118 A N 0.590 123.410 122.820 -0.001 0.000 2.076 118 A HA -0.071 4.246 4.320 -0.004 0.000 0.220 118 A C 2.193 179.760 177.584 -0.028 0.000 1.160 118 A CA 1.586 53.620 52.037 -0.006 0.000 0.653 118 A CB -0.440 18.560 19.000 0.001 0.000 0.801 118 A HN 0.382 nan 8.150 nan 0.000 0.455 119 A N -0.914 121.880 122.820 -0.043 0.000 2.195 119 A HA 0.410 4.727 4.320 -0.004 0.000 0.210 119 A C 0.810 178.331 177.584 -0.105 0.000 1.165 119 A CA -0.230 51.772 52.037 -0.060 0.000 0.806 119 A CB -0.183 18.789 19.000 -0.046 0.000 0.847 119 A HN 0.418 nan 8.150 nan 0.000 0.482 120 I N 1.913 122.391 120.570 -0.154 0.000 2.556 120 I HA 0.202 4.370 4.170 -0.004 0.000 0.284 120 I C 0.858 176.830 176.117 -0.243 0.000 1.114 120 I CA 0.229 61.362 61.300 -0.277 0.000 1.418 120 I CB 1.199 38.874 38.000 -0.541 0.000 1.394 120 I HN 0.366 nan 8.210 nan 0.000 0.552 121 T N 2.442 116.867 114.554 -0.214 0.000 2.864 121 T HA 0.435 4.782 4.350 -0.004 0.000 0.289 121 T C -2.258 172.371 174.700 -0.118 0.000 1.082 121 T CA -1.717 60.304 62.100 -0.131 0.000 1.009 121 T CB 1.718 70.536 68.868 -0.084 0.000 1.234 121 T HN 0.205 nan 8.240 nan 0.000 0.526 122 P HA 0.096 nan 4.420 nan 0.000 0.225 122 P C 1.141 178.423 177.300 -0.030 0.000 1.148 122 P CA 0.663 63.752 63.100 -0.018 0.000 0.779 122 P CB 0.064 31.766 31.700 0.004 0.000 0.780 123 R N -1.597 118.874 120.500 -0.047 0.000 2.276 123 R HA 0.094 4.432 4.340 -0.004 0.000 0.196 123 R C 0.311 176.576 176.300 -0.058 0.000 0.961 123 R CA 0.370 56.443 56.100 -0.046 0.000 1.024 123 R CB -0.486 29.786 30.300 -0.047 0.000 0.940 123 R HN 0.126 nan 8.270 nan 0.000 0.480 124 T N 1.518 116.022 114.554 -0.084 0.000 2.784 124 T HA 0.018 4.366 4.350 -0.004 0.000 0.291 124 T C 0.824 175.489 174.700 -0.059 0.000 0.942 124 T CA 0.432 62.477 62.100 -0.092 0.000 1.161 124 T CB 1.176 69.955 68.868 -0.148 0.000 0.885 124 T HN 0.035 nan 8.240 nan 0.000 0.534 125 K N 1.776 122.150 120.400 -0.044 0.000 2.348 125 K HA 0.517 4.835 4.320 -0.004 0.000 0.194 125 K C 0.378 176.970 176.600 -0.013 0.000 1.052 125 K CA 0.117 56.390 56.287 -0.022 0.000 1.004 125 K CB 0.638 33.125 32.500 -0.021 0.000 0.873 125 K HN 0.735 nan 8.250 nan 0.000 0.523 126 A N 0.016 122.824 122.820 -0.020 0.000 2.612 126 A HA 0.629 4.946 4.320 -0.004 0.000 0.293 126 A C -1.636 175.941 177.584 -0.012 0.000 1.075 126 A CA -0.761 51.273 52.037 -0.005 0.000 0.680 126 A CB 0.971 19.972 19.000 0.001 0.000 1.279 126 A HN 0.086 nan 8.150 nan 0.000 0.411 127 I N 1.026 121.602 120.570 0.010 0.000 2.466 127 I HA 0.436 4.604 4.170 -0.004 0.000 0.289 127 I C -0.890 175.249 176.117 0.037 0.000 1.026 127 I CA -0.216 61.090 61.300 0.009 0.000 1.078 127 I CB 1.933 39.940 38.000 0.011 0.000 1.249 127 I HN 0.493 nan 8.210 nan 0.000 0.429 128 I N 7.776 128.364 120.570 0.030 0.000 2.557 128 I HA 0.308 4.476 4.170 -0.004 0.000 0.277 128 I C -2.450 173.695 176.117 0.047 0.000 1.106 128 I CA -1.731 59.600 61.300 0.053 0.000 1.180 128 I CB 0.555 38.578 38.000 0.039 0.000 1.392 128 I HN 0.197 nan 8.210 nan 0.000 0.506 129 P HA 0.171 nan 4.420 nan 0.000 0.275 129 P C -0.363 176.967 177.300 0.050 0.000 1.228 129 P CA -0.173 62.911 63.100 -0.026 0.000 0.786 129 P CB 1.180 32.735 31.700 -0.242 0.000 0.927 130 V N 2.153 122.079 119.914 0.021 0.000 2.483 130 V HA 0.228 4.346 4.120 -0.004 0.000 0.295 130 V C 0.502 176.624 176.094 0.047 0.000 1.035 130 V CA -0.243 62.088 62.300 0.051 0.000 0.896 130 V CB 1.538 33.374 31.823 0.023 0.000 0.986 130 V HN 0.422 nan 8.190 nan 0.000 0.447 131 S N 5.069 120.828 115.700 0.097 0.000 3.729 131 S HA 0.329 4.796 4.470 -0.004 0.000 0.235 131 S C -0.228 174.402 174.600 0.050 0.000 1.367 131 S CA -0.313 57.945 58.200 0.096 0.000 0.907 131 S CB -0.340 62.957 63.200 0.162 0.000 1.471 131 S HN 0.492 nan 8.310 nan 0.000 0.476 132 L N 3.032 124.247 121.223 -0.014 0.000 2.426 132 L HA 0.268 4.606 4.340 -0.004 0.000 0.271 132 L C 0.412 177.226 176.870 -0.093 0.000 1.169 132 L CA 0.565 55.309 54.840 -0.161 0.000 0.836 132 L CB -0.634 41.214 42.059 -0.350 0.000 1.112 132 L HN 0.761 nan 8.230 nan 0.000 0.465 133 Y N 2.834 123.173 120.300 0.066 0.000 4.753 133 Y HA -0.281 4.267 4.550 -0.004 0.000 0.232 133 Y C 1.507 177.423 175.900 0.026 0.000 1.029 133 Y CA 0.396 58.517 58.100 0.035 0.000 1.996 133 Y CB -1.860 36.617 38.460 0.030 0.000 1.602 133 Y HN 0.933 nan 8.280 nan 0.000 0.621 134 G N 0.233 109.124 108.800 0.151 0.000 2.176 134 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.232 134 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.232 134 G C -0.226 174.693 174.900 0.031 0.000 0.986 134 G CA 0.192 45.353 45.100 0.101 0.000 0.643 134 G HN 0.582 nan 8.290 nan 0.000 0.522 135 Q N 0.273 120.094 119.800 0.036 0.000 2.307 135 Q HA 0.570 4.908 4.340 -0.004 0.000 0.262 135 Q C 0.507 176.553 176.000 0.077 0.000 0.961 135 Q CA -0.734 55.082 55.803 0.022 0.000 0.882 135 Q CB 0.908 29.646 28.738 -0.001 0.000 1.264 135 Q HN 0.337 nan 8.270 nan 0.000 0.446 136 C N 3.396 122.764 119.300 0.113 0.000 2.642 136 C HA 0.355 4.813 4.460 -0.004 0.000 0.420 136 C C 1.059 176.105 174.990 0.093 0.000 1.349 136 C CA -0.301 58.818 59.018 0.169 0.000 1.821 136 C CB -0.806 27.072 27.740 0.230 0.000 2.637 136 C HN 0.903 nan 8.230 nan 0.000 0.605 137 A N 2.447 125.255 122.820 -0.020 0.000 2.366 137 A HA 0.222 4.539 4.320 -0.004 0.000 0.250 137 A C 0.581 177.887 177.584 -0.462 0.000 1.099 137 A CA -0.030 51.813 52.037 -0.322 0.000 0.794 137 A CB 0.119 18.740 19.000 -0.632 0.000 1.056 137 A HN 0.857 nan 8.150 nan 0.000 0.499 138 D N 0.164 120.345 120.400 -0.365 0.000 2.551 138 D HA 0.232 4.870 4.640 -0.004 0.000 0.223 138 D C 0.304 176.407 176.300 -0.327 0.000 1.144 138 D CA 0.046 53.947 54.000 -0.165 0.000 1.025 138 D CB -0.820 39.980 40.800 0.000 0.000 1.085 138 D HN 0.376 nan 8.370 nan 0.000 0.506 139 F N 0.587 120.223 119.950 -0.523 0.000 2.234 139 F HA -0.096 4.428 4.527 -0.005 0.000 0.299 139 F C 2.027 177.785 175.800 -0.070 0.000 1.087 139 F CA 0.564 58.362 58.000 -0.336 0.000 1.340 139 F CB 0.201 38.916 39.000 -0.475 0.000 1.031 139 F HN 0.209 nan 8.300 nan 0.000 0.500 140 D N 0.243 120.804 120.400 0.267 0.000 2.117 140 D HA -0.165 4.472 4.640 -0.004 0.000 0.197 140 D C 2.336 178.721 176.300 0.142 0.000 0.987 140 D CA 1.471 55.621 54.000 0.249 0.000 0.829 140 D CB -0.558 40.417 40.800 0.292 0.000 0.961 140 D HN 0.253 nan 8.370 nan 0.000 0.460 141 A N 0.520 123.406 122.820 0.110 0.000 1.897 141 A HA -0.077 4.241 4.320 -0.004 0.000 0.215 141 A C 2.382 179.987 177.584 0.035 0.000 1.181 141 A CA 0.712 52.785 52.037 0.061 0.000 0.620 141 A CB -0.645 18.381 19.000 0.044 0.000 0.821 141 A HN 0.161 nan 8.150 nan 0.000 0.443 142 I N 0.237 120.803 120.570 -0.008 0.000 2.179 142 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 142 I C 2.060 178.209 176.117 0.055 0.000 1.088 142 I CA 1.240 62.529 61.300 -0.019 0.000 1.357 142 I CB -0.437 37.478 38.000 -0.142 0.000 1.051 142 I HN 0.280 nan 8.210 nan 0.000 0.409 143 N N 1.057 119.816 118.700 0.098 0.000 2.166 143 N HA -0.123 4.614 4.740 -0.004 0.000 0.186 143 N C 1.860 177.425 175.510 0.091 0.000 1.019 143 N CA 1.532 54.651 53.050 0.115 0.000 0.856 143 N CB -0.371 38.198 38.487 0.136 0.000 0.993 143 N HN 0.371 nan 8.380 nan 0.000 0.426 144 A N 0.998 123.867 122.820 0.080 0.000 1.898 144 A HA -0.040 4.278 4.320 -0.004 0.000 0.216 144 A C 2.313 179.937 177.584 0.067 0.000 1.181 144 A CA 0.825 52.901 52.037 0.065 0.000 0.620 144 A CB -0.567 18.467 19.000 0.057 0.000 0.819 144 A HN 0.202 nan 8.150 nan 0.000 0.442 145 I N -0.238 120.380 120.570 0.080 0.000 2.202 145 I HA -0.259 3.909 4.170 -0.004 0.000 0.242 145 I C 2.967 179.193 176.117 0.182 0.000 1.091 145 I CA 1.052 62.423 61.300 0.117 0.000 1.368 145 I CB -0.358 37.704 38.000 0.102 0.000 1.058 145 I HN 0.340 nan 8.210 nan 0.000 0.410 146 A N 0.802 123.710 122.820 0.147 0.000 1.940 146 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 146 A C 2.477 180.160 177.584 0.164 0.000 1.176 146 A CA 2.200 54.338 52.037 0.168 0.000 0.631 146 A CB -0.885 18.183 19.000 0.113 0.000 0.814 146 A HN 0.548 nan 8.150 nan 0.000 0.446 147 S N -0.080 115.681 115.700 0.101 0.000 2.442 147 S HA -0.200 4.267 4.470 -0.004 0.000 0.236 147 S C 1.848 176.452 174.600 0.007 0.000 1.007 147 S CA 1.525 59.760 58.200 0.057 0.000 0.965 147 S CB -0.359 62.866 63.200 0.041 0.000 0.773 147 S HN 0.661 nan 8.310 nan 0.000 0.504 148 K N 0.206 120.583 120.400 -0.038 0.000 2.097 148 K HA -0.117 4.201 4.320 -0.004 0.000 0.206 148 K C 1.019 177.396 176.600 -0.372 0.000 1.049 148 K CA 1.537 57.664 56.287 -0.266 0.000 0.933 148 K CB -0.218 32.003 32.500 -0.465 0.000 0.717 148 K HN 0.610 nan 8.250 nan 0.000 0.442 149 Y N -1.089 119.218 120.300 0.012 0.000 2.444 149 Y HA 0.283 4.831 4.550 -0.004 0.000 0.249 149 Y C 1.027 176.933 175.900 0.011 0.000 1.134 149 Y CA 0.081 58.186 58.100 0.009 0.000 1.261 149 Y CB 1.179 39.643 38.460 0.007 0.000 1.143 149 Y HN 0.217 nan 8.280 nan 0.000 0.523 150 G N 1.733 110.615 108.800 0.136 0.000 2.246 150 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.273 150 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.273 150 G C -0.215 174.742 174.900 0.096 0.000 1.055 150 G CA 0.019 45.175 45.100 0.092 0.000 0.851 150 G HN 0.342 nan 8.290 nan 0.000 0.500 151 I N 1.963 122.602 120.570 0.115 0.000 2.331 151 I HA 0.303 4.470 4.170 -0.004 0.000 0.292 151 I C -1.379 174.777 176.117 0.066 0.000 0.998 151 I CA -2.392 58.954 61.300 0.077 0.000 1.267 151 I CB 1.450 39.486 38.000 0.060 0.000 1.386 151 I HN -0.023 nan 8.210 nan 0.000 0.476 152 P HA 0.121 nan 4.420 nan 0.000 0.271 152 P C -0.787 176.549 177.300 0.059 0.000 1.218 152 P CA -0.151 62.980 63.100 0.052 0.000 0.780 152 P CB 1.278 33.001 31.700 0.039 0.000 0.901 153 V N 4.662 124.623 119.914 0.077 0.000 2.384 153 V HA 0.324 4.442 4.120 -0.004 0.000 0.287 153 V C 0.475 176.634 176.094 0.108 0.000 1.020 153 V CA -0.542 61.824 62.300 0.110 0.000 0.850 153 V CB 1.186 33.111 31.823 0.169 0.000 0.987 153 V HN 0.372 nan 8.190 nan 0.000 0.436 154 I N 4.010 124.645 120.570 0.108 0.000 2.307 154 I HA 0.351 4.518 4.170 -0.004 0.000 0.289 154 I C 0.474 176.678 176.117 0.145 0.000 1.021 154 I CA -0.249 61.107 61.300 0.094 0.000 1.224 154 I CB 1.261 39.300 38.000 0.065 0.000 1.376 154 I HN 0.657 nan 8.210 nan 0.000 0.470 155 E N 5.820 126.091 120.200 0.118 0.000 2.217 155 E HA -0.024 4.324 4.350 -0.004 0.000 0.279 155 E C -0.556 176.128 176.600 0.139 0.000 1.068 155 E CA -0.510 55.997 56.400 0.179 0.000 0.882 155 E CB 0.658 30.314 29.700 -0.073 0.000 1.039 155 E HN 0.421 nan 8.360 nan 0.000 0.418 156 D N 4.133 124.624 120.400 0.152 0.000 2.435 156 D HA 0.117 4.755 4.640 -0.004 0.000 0.230 156 D C -0.309 176.059 176.300 0.115 0.000 1.215 156 D CA -0.064 53.999 54.000 0.105 0.000 0.947 156 D CB 0.590 41.437 40.800 0.078 0.000 1.048 156 D HN 0.458 nan 8.370 nan 0.000 0.512 157 A N 3.327 126.215 122.820 0.114 0.000 2.577 157 A HA 0.468 4.786 4.320 -0.004 0.000 0.280 157 A C 1.826 179.483 177.584 0.121 0.000 1.331 157 A CA 0.325 52.439 52.037 0.129 0.000 0.935 157 A CB -0.069 19.017 19.000 0.142 0.000 1.082 157 A HN 0.542 nan 8.150 nan 0.000 0.525 158 A N 0.011 122.874 122.820 0.072 0.000 1.948 158 A HA -0.232 4.086 4.320 -0.004 0.000 0.220 158 A C 1.874 179.498 177.584 0.067 0.000 1.177 158 A CA 1.876 53.932 52.037 0.031 0.000 0.636 158 A CB -0.257 18.743 19.000 -0.001 0.000 0.815 158 A HN 0.623 nan 8.150 nan 0.000 0.449 159 Q N -0.980 118.876 119.800 0.093 0.000 2.247 159 Q HA 0.100 4.438 4.340 -0.004 0.000 0.211 159 Q C 1.009 177.114 176.000 0.175 0.000 0.861 159 Q CA 0.562 56.439 55.803 0.123 0.000 0.949 159 Q CB 0.432 29.227 28.738 0.096 0.000 1.115 159 Q HN 0.729 nan 8.270 nan 0.000 0.507 160 S N -1.145 114.669 115.700 0.191 0.000 2.730 160 S HA 0.195 4.662 4.470 -0.004 0.000 0.244 160 S C -0.092 174.653 174.600 0.241 0.000 1.022 160 S CA -0.661 57.654 58.200 0.190 0.000 1.014 160 S CB -0.107 63.175 63.200 0.135 0.000 0.963 160 S HN 0.211 nan 8.310 nan 0.000 0.540 161 F N 3.266 123.329 119.950 0.188 0.000 2.602 161 F HA 0.444 4.969 4.527 -0.003 0.000 0.385 161 F C 1.528 177.616 175.800 0.479 0.000 1.063 161 F CA 1.721 59.873 58.000 0.252 0.000 1.233 161 F CB 0.114 39.230 39.000 0.194 0.000 1.067 161 F HN 0.456 nan 8.300 nan 0.000 0.564 162 G N 3.228 112.006 108.800 -0.037 0.000 2.234 162 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.235 162 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.235 162 G C 0.304 175.224 174.900 0.034 0.000 0.997 162 G CA -0.084 45.163 45.100 0.245 0.000 0.623 162 G HN 1.223 nan 8.290 nan 0.000 0.514 163 A N -0.030 122.809 122.820 0.032 0.000 2.386 163 A HA 0.743 5.061 4.320 -0.004 0.000 0.246 163 A C 0.624 178.189 177.584 -0.032 0.000 1.089 163 A CA 1.177 53.218 52.037 0.007 0.000 0.790 163 A CB 0.556 19.582 19.000 0.043 0.000 1.042 163 A HN 1.160 nan 8.150 nan 0.000 0.497 164 S N -0.868 114.824 115.700 -0.013 0.000 2.526 164 S HA 0.553 5.021 4.470 -0.004 0.000 0.293 164 S C -1.438 173.213 174.600 0.085 0.000 1.092 164 S CA -0.216 57.980 58.200 -0.006 0.000 0.980 164 S CB 1.265 64.431 63.200 -0.058 0.000 1.048 164 S HN 0.621 nan 8.310 nan 0.000 0.483 165 Y N 2.533 122.811 120.300 -0.037 0.000 2.363 165 Y HA 0.371 4.920 4.550 -0.001 0.000 0.325 165 Y C -0.075 175.820 175.900 -0.010 0.000 0.984 165 Y CA -0.637 57.465 58.100 0.003 0.000 1.248 165 Y CB 0.317 38.813 38.460 0.062 0.000 1.116 165 Y HN 0.818 nan 8.280 nan 0.000 0.470 166 K N 4.782 124.952 120.400 -0.383 0.000 3.148 166 K HA -0.254 4.063 4.320 -0.004 0.000 0.267 166 K C 0.958 177.460 176.600 -0.163 0.000 0.996 166 K CA 1.016 57.104 56.287 -0.332 0.000 0.737 166 K CB -1.643 30.557 32.500 -0.500 0.000 1.308 166 K HN 1.306 nan 8.250 nan 0.000 0.470 167 G N -0.514 108.219 108.800 -0.112 0.000 2.205 167 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.261 167 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.261 167 G C 0.020 174.875 174.900 -0.075 0.000 0.980 167 G CA 0.846 45.894 45.100 -0.087 0.000 0.632 167 G HN 0.361 nan 8.290 nan 0.000 0.533 168 K N 0.380 120.753 120.400 -0.045 0.000 2.118 168 K HA 0.593 4.911 4.320 -0.004 0.000 0.254 168 K C 0.369 176.939 176.600 -0.050 0.000 0.961 168 K CA -1.003 55.260 56.287 -0.040 0.000 0.876 168 K CB 0.894 33.398 32.500 0.008 0.000 1.077 168 K HN 0.013 nan 8.250 nan 0.000 0.440 169 R N 0.960 121.389 120.500 -0.119 0.000 2.441 169 R HA 0.096 4.433 4.340 -0.004 0.000 0.284 169 R C 0.141 176.350 176.300 -0.152 0.000 1.070 169 R CA -0.256 55.743 56.100 -0.168 0.000 1.047 169 R CB 1.391 31.520 30.300 -0.284 0.000 1.016 169 R HN 0.638 nan 8.270 nan 0.000 0.477 170 S N 0.427 116.048 115.700 -0.131 0.000 2.561 170 S HA -0.114 4.353 4.470 -0.004 0.000 0.294 170 S C 0.679 175.147 174.600 -0.220 0.000 1.294 170 S CA 0.510 58.626 58.200 -0.139 0.000 1.055 170 S CB -0.009 63.157 63.200 -0.058 0.000 0.819 170 S HN 0.775 nan 8.310 nan 0.000 0.503 171 C N 2.683 121.859 119.300 -0.206 0.000 5.277 171 C HA -0.115 4.342 4.460 -0.004 0.000 0.225 171 C C 0.801 175.690 174.990 -0.168 0.000 1.237 171 C CA 0.669 59.570 59.018 -0.195 0.000 1.297 171 C CB -2.659 24.833 27.740 -0.415 0.000 1.947 171 C HN 0.959 nan 8.230 nan 0.000 0.642 172 N N 0.016 118.605 118.700 -0.185 0.000 2.497 172 N HA 0.496 5.234 4.740 -0.004 0.000 0.284 172 N C 0.385 175.810 175.510 -0.143 0.000 1.459 172 N CA -0.102 52.876 53.050 -0.120 0.000 0.899 172 N CB 0.101 38.528 38.487 -0.100 0.000 1.316 172 N HN 0.603 nan 8.380 nan 0.000 0.500 173 L N -1.320 119.742 121.223 -0.269 0.000 2.966 173 L HA 0.408 4.746 4.340 -0.004 0.000 0.262 173 L C 0.151 176.799 176.870 -0.371 0.000 1.165 173 L CA -0.103 54.520 54.840 -0.362 0.000 0.978 173 L CB 0.185 41.826 42.059 -0.697 0.000 1.337 173 L HN 0.177 nan 8.230 nan 0.000 0.563 174 S N -3.416 112.123 115.700 -0.268 0.000 2.727 174 S HA 0.268 4.735 4.470 -0.004 0.000 0.278 174 S C 0.578 175.157 174.600 -0.035 0.000 1.186 174 S CA -0.058 58.066 58.200 -0.127 0.000 0.836 174 S CB 1.174 64.285 63.200 -0.150 0.000 1.186 174 S HN -0.089 nan 8.310 nan 0.000 0.499 175 T N 0.798 115.362 114.554 0.016 0.000 2.624 175 T HA 0.046 4.394 4.350 -0.004 0.000 0.268 175 T C 0.640 175.366 174.700 0.043 0.000 1.041 175 T CA 1.954 64.076 62.100 0.037 0.000 1.159 175 T CB -0.443 68.452 68.868 0.046 0.000 0.863 175 T HN 0.751 nan 8.240 nan 0.000 0.434 176 V N -0.766 119.172 119.914 0.040 0.000 3.147 176 V HA 0.794 4.911 4.120 -0.004 0.000 0.306 176 V C -1.035 175.096 176.094 0.061 0.000 1.209 176 V CA -1.235 61.104 62.300 0.064 0.000 1.023 176 V CB 2.101 33.958 31.823 0.055 0.000 1.059 176 V HN 0.461 nan 8.190 nan 0.000 0.435 177 A N 0.829 123.721 122.820 0.120 0.000 2.498 177 A HA 0.889 5.207 4.320 -0.004 0.000 0.298 177 A C -1.132 176.570 177.584 0.196 0.000 1.075 177 A CA -0.443 51.676 52.037 0.136 0.000 0.714 177 A CB 1.852 20.925 19.000 0.121 0.000 1.299 177 A HN 0.917 nan 8.150 nan 0.000 0.407 178 C N 0.280 119.672 119.300 0.154 0.000 2.498 178 C HA 0.940 5.398 4.460 -0.004 0.000 0.316 178 C C 0.446 175.499 174.990 0.105 0.000 1.209 178 C CA -0.391 58.692 59.018 0.108 0.000 1.518 178 C CB 1.305 29.072 27.740 0.046 0.000 2.147 178 C HN 1.005 nan 8.230 nan 0.000 0.483 179 T N 0.520 115.092 114.554 0.030 0.000 2.865 179 T HA 0.732 5.079 4.350 -0.004 0.000 0.294 179 T C -1.064 173.432 174.700 -0.340 0.000 1.119 179 T CA -0.170 61.883 62.100 -0.079 0.000 1.007 179 T CB 1.803 70.686 68.868 0.026 0.000 1.225 179 T HN 0.795 nan 8.240 nan 0.000 0.515 180 S N 0.685 116.168 115.700 -0.361 0.000 2.513 180 S HA 0.664 5.132 4.470 -0.004 0.000 0.299 180 S C -0.961 173.377 174.600 -0.438 0.000 1.087 180 S CA -0.600 57.392 58.200 -0.347 0.000 1.012 180 S CB 0.489 63.635 63.200 -0.090 0.000 1.044 180 S HN 0.515 nan 8.310 nan 0.000 0.485 181 F N 3.316 123.267 119.950 0.002 0.000 2.772 181 F HA 0.388 4.913 4.527 -0.004 0.000 0.302 181 F C 0.263 176.084 175.800 0.035 0.000 1.136 181 F CA -1.513 56.463 58.000 -0.040 0.000 1.322 181 F CB -0.485 38.442 39.000 -0.122 0.000 0.967 181 F HN 0.592 nan 8.300 nan 0.000 0.513 182 F N 3.625 123.618 119.950 0.071 0.000 2.642 182 F HA 0.066 4.591 4.527 -0.004 0.000 0.371 182 F C -1.291 174.564 175.800 0.092 0.000 1.120 182 F CA -1.654 56.384 58.000 0.064 0.000 1.331 182 F CB 0.713 39.724 39.000 0.018 0.000 1.044 182 F HN -0.093 nan 8.300 nan 0.000 0.594 183 P HA -0.131 nan 4.420 nan 0.000 0.217 183 P C -0.138 177.149 177.300 -0.022 0.000 1.148 183 P CA 1.750 64.714 63.100 -0.226 0.000 0.828 183 P CB -0.045 31.456 31.700 -0.332 0.000 0.783 187 L N 1.379 122.555 121.223 -0.078 0.000 2.298 187 L HA 0.804 5.142 4.340 -0.004 0.000 0.284 187 L C -0.284 176.559 176.870 -0.046 0.000 1.013 187 L CA -0.224 54.399 54.840 -0.361 0.000 0.824 187 L CB 1.273 42.820 42.059 -0.853 0.000 1.221 187 L HN 0.223 nan 8.230 nan 0.000 0.418 188 G N 3.357 112.122 108.800 -0.058 0.000 2.612 188 G HA2 0.584 4.541 3.960 -0.004 0.000 0.298 188 G HA3 0.584 4.541 3.960 -0.004 0.000 0.298 188 G C -0.523 174.320 174.900 -0.095 0.000 1.336 188 G CA -0.229 44.883 45.100 0.021 0.000 0.953 188 G HN 1.001 nan 8.290 nan 0.000 0.482 189 C N -0.921 118.341 119.300 -0.063 0.000 2.566 189 C HA 0.675 5.133 4.460 -0.004 0.000 0.401 189 C C 0.438 175.439 174.990 0.017 0.000 2.232 189 C CA -1.103 57.820 59.018 -0.158 0.000 1.808 189 C CB -0.062 27.600 27.740 -0.129 0.000 2.068 189 C HN 0.685 nan 8.230 nan 0.000 0.441 190 Y N 1.201 121.448 120.300 -0.088 0.000 2.724 190 Y HA 0.531 5.079 4.550 -0.004 0.000 0.370 190 Y C 1.086 176.933 175.900 -0.089 0.000 0.978 190 Y CA 0.129 58.173 58.100 -0.094 0.000 1.443 190 Y CB -0.022 38.394 38.460 -0.073 0.000 1.386 190 Y HN 1.151 nan 8.280 nan 0.000 0.557 191 G N -0.580 108.246 108.800 0.044 0.000 2.336 191 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.286 191 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.286 191 G C -1.980 172.928 174.900 0.014 0.000 1.269 191 G CA -0.951 44.155 45.100 0.011 0.000 0.873 191 G HN -0.020 nan 8.290 nan 0.000 0.494 192 D N 0.461 120.902 120.400 0.068 0.000 2.304 192 D HA 0.561 5.199 4.640 -0.004 0.000 0.250 192 D C 0.391 176.760 176.300 0.116 0.000 1.107 192 D CA 1.112 55.187 54.000 0.126 0.000 0.885 192 D CB 1.532 42.412 40.800 0.134 0.000 1.192 192 D HN 0.898 nan 8.370 nan 0.000 0.436 193 G N -0.354 108.535 108.800 0.148 0.000 2.632 193 G HA2 0.614 4.572 3.960 -0.004 0.000 0.292 193 G HA3 0.614 4.572 3.960 -0.004 0.000 0.292 193 G C -0.967 173.989 174.900 0.093 0.000 1.465 193 G CA -0.479 44.729 45.100 0.181 0.000 0.824 193 G HN 0.605 nan 8.290 nan 0.000 0.509 194 G N -1.525 107.294 108.800 0.031 0.000 2.600 194 G HA2 1.027 4.984 3.960 -0.004 0.000 0.293 194 G HA3 1.027 4.984 3.960 -0.004 0.000 0.293 194 G C -1.141 173.610 174.900 -0.249 0.000 1.408 194 G CA 0.310 45.217 45.100 -0.323 0.000 0.782 194 G HN 2.034 nan 8.290 nan 0.000 0.482 195 A N -0.914 121.695 122.820 -0.351 0.000 2.612 195 A HA 0.816 5.134 4.320 -0.004 0.000 0.293 195 A C -1.615 175.812 177.584 -0.262 0.000 1.075 195 A CA -0.547 51.336 52.037 -0.257 0.000 0.680 195 A CB 1.128 19.999 19.000 -0.215 0.000 1.279 195 A HN 0.922 nan 8.150 nan 0.000 0.411 196 I N 0.324 120.671 120.570 -0.371 0.000 2.545 196 I HA 0.618 4.786 4.170 -0.004 0.000 0.292 196 I C -1.422 174.436 176.117 -0.431 0.000 1.040 196 I CA -0.338 60.825 61.300 -0.228 0.000 1.068 196 I CB 1.970 39.901 38.000 -0.115 0.000 1.251 196 I HN 0.547 nan 8.210 nan 0.000 0.424 197 F N 2.726 122.728 119.950 0.085 0.000 2.551 197 F HA 0.741 5.267 4.527 -0.003 0.000 0.316 197 F C 0.240 176.099 175.800 0.099 0.000 1.089 197 F CA -0.620 57.451 58.000 0.119 0.000 0.915 197 F CB 2.374 41.457 39.000 0.139 0.000 1.186 197 F HN 0.282 nan 8.300 nan 0.000 0.456 198 T N 0.609 115.352 114.554 0.316 0.000 2.830 198 T HA 0.274 4.622 4.350 -0.004 0.000 0.322 198 T C -0.423 174.462 174.700 0.308 0.000 1.501 198 T CA -0.640 61.604 62.100 0.239 0.000 1.036 198 T CB 1.240 70.197 68.868 0.149 0.000 1.379 198 T HN 0.565 nan 8.240 nan 0.000 0.493 199 N N 1.251 120.086 118.700 0.226 0.000 2.254 199 N HA 0.106 4.843 4.740 -0.004 0.000 0.190 199 N C -0.367 175.301 175.510 0.263 0.000 1.107 199 N CA -0.048 53.135 53.050 0.222 0.000 0.869 199 N CB 0.412 38.965 38.487 0.110 0.000 0.983 199 N HN 0.603 nan 8.380 nan 0.000 0.487 200 D N 1.575 122.096 120.400 0.202 0.000 2.336 200 D HA 0.019 4.657 4.640 -0.004 0.000 0.249 200 D C 0.264 176.608 176.300 0.073 0.000 1.213 200 D CA -0.141 53.931 54.000 0.120 0.000 0.870 200 D CB 1.034 41.871 40.800 0.061 0.000 1.076 200 D HN -0.041 nan 8.370 nan 0.000 0.483 201 D N 3.080 123.549 120.400 0.115 0.000 2.104 201 D HA -0.174 4.464 4.640 -0.004 0.000 0.194 201 D C 1.553 177.784 176.300 -0.115 0.000 0.994 201 D CA 1.084 55.100 54.000 0.026 0.000 0.830 201 D CB 0.356 41.224 40.800 0.113 0.000 0.959 201 D HN 0.563 nan 8.370 nan 0.000 0.452 202 E N 0.095 120.267 120.200 -0.046 0.000 2.072 202 E HA -0.116 4.232 4.350 -0.004 0.000 0.191 202 E C 2.235 178.789 176.600 -0.077 0.000 0.985 202 E CA 0.238 56.607 56.400 -0.051 0.000 0.801 202 E CB -0.271 29.419 29.700 -0.016 0.000 0.750 202 E HN 0.187 nan 8.360 nan 0.000 0.452 203 L N 0.928 122.109 121.223 -0.070 0.000 2.056 203 L HA -0.052 4.286 4.340 -0.004 0.000 0.207 203 L C 2.282 179.075 176.870 -0.128 0.000 1.078 203 L CA 1.618 56.417 54.840 -0.069 0.000 0.749 203 L CB -1.078 40.963 42.059 -0.030 0.000 0.901 203 L HN 0.017 nan 8.230 nan 0.000 0.433 204 A N -1.724 120.951 122.820 -0.241 0.000 1.908 204 A HA -0.231 4.086 4.320 -0.004 0.000 0.218 204 A C 2.299 179.702 177.584 -0.301 0.000 1.181 204 A CA 2.359 54.162 52.037 -0.391 0.000 0.627 204 A CB -1.038 17.329 19.000 -1.054 0.000 0.818 204 A HN 0.454 nan 8.150 nan 0.000 0.445 205 T N 0.245 114.643 114.554 -0.259 0.000 2.708 205 T HA -0.036 4.312 4.350 -0.004 0.000 0.266 205 T C 2.256 176.898 174.700 -0.097 0.000 1.037 205 T CA 1.745 63.753 62.100 -0.154 0.000 1.146 205 T CB -0.504 68.299 68.868 -0.108 0.000 0.865 205 T HN 0.614 nan 8.240 nan 0.000 0.435 206 A N 0.993 123.763 122.820 -0.083 0.000 1.902 206 A HA -0.028 4.289 4.320 -0.004 0.000 0.217 206 A C 2.301 179.854 177.584 -0.052 0.000 1.181 206 A CA 1.282 53.288 52.037 -0.052 0.000 0.623 206 A CB -0.831 18.144 19.000 -0.041 0.000 0.818 206 A HN 0.515 nan 8.150 nan 0.000 0.443 207 I N -1.037 119.492 120.570 -0.068 0.000 2.163 207 I HA -0.273 3.894 4.170 -0.004 0.000 0.243 207 I C 2.722 178.803 176.117 -0.061 0.000 1.085 207 I CA 1.835 63.098 61.300 -0.062 0.000 1.347 207 I CB -0.271 37.687 38.000 -0.070 0.000 1.044 207 I HN 0.364 nan 8.210 nan 0.000 0.408 208 R N 0.663 121.120 120.500 -0.073 0.000 2.096 208 R HA -0.202 4.136 4.340 -0.004 0.000 0.235 208 R C 2.297 178.575 176.300 -0.038 0.000 1.127 208 R CA 1.504 57.569 56.100 -0.058 0.000 0.968 208 R CB -0.078 30.184 30.300 -0.063 0.000 0.861 208 R HN 0.426 nan 8.270 nan 0.000 0.440 209 Q N 0.097 119.878 119.800 -0.032 0.000 2.020 209 Q HA -0.157 4.180 4.340 -0.004 0.000 0.202 209 Q C 2.211 178.210 176.000 -0.002 0.000 0.982 209 Q CA 1.866 57.663 55.803 -0.010 0.000 0.838 209 Q CB -0.121 28.614 28.738 -0.006 0.000 0.899 209 Q HN 0.396 nan 8.270 nan 0.000 0.423 210 I N 0.679 121.239 120.570 -0.016 0.000 2.208 210 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 210 I C 2.200 178.290 176.117 -0.045 0.000 1.097 210 I CA 1.008 62.296 61.300 -0.020 0.000 1.363 210 I CB -0.301 37.683 38.000 -0.026 0.000 1.051 210 I HN 0.155 nan 8.210 nan 0.000 0.413 211 A N 0.185 122.973 122.820 -0.053 0.000 2.216 211 A HA -0.017 4.300 4.320 -0.004 0.000 0.214 211 A C 1.015 178.542 177.584 -0.096 0.000 1.160 211 A CA 0.865 52.857 52.037 -0.075 0.000 0.725 211 A CB -0.177 18.786 19.000 -0.062 0.000 0.784 211 A HN 0.249 nan 8.150 nan 0.000 0.472 212 R N -0.078 120.385 120.500 -0.060 0.000 2.629 212 R HA 0.196 4.534 4.340 -0.004 0.000 0.277 212 R C -0.823 175.532 176.300 0.091 0.000 1.637 212 R CA -0.604 55.486 56.100 -0.016 0.000 1.663 212 R CB -0.521 29.794 30.300 0.026 0.000 1.228 212 R HN 0.503 nan 8.270 nan 0.000 0.632 213 H N 0.526 119.638 119.070 0.070 0.000 2.684 213 H HA -0.224 4.330 4.556 -0.004 0.000 0.309 213 H C 0.998 176.440 175.328 0.190 0.000 1.102 213 H CA 1.427 57.538 56.048 0.105 0.000 1.147 213 H CB -1.014 28.829 29.762 0.135 0.000 1.391 213 H HN 0.929 nan 8.280 nan 0.000 0.398 214 G N 0.563 109.462 108.800 0.166 0.000 2.225 214 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.267 214 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.267 214 G C 0.139 175.101 174.900 0.104 0.000 1.024 214 G CA 0.826 45.996 45.100 0.117 0.000 0.784 214 G HN 0.731 nan 8.290 nan 0.000 0.507 215 Q N 0.231 120.084 119.800 0.088 0.000 2.288 215 Q HA 0.424 4.762 4.340 -0.004 0.000 0.258 215 Q C 1.227 177.214 176.000 -0.022 0.000 0.957 215 Q CA 0.095 55.869 55.803 -0.048 0.000 0.919 215 Q CB 0.576 29.270 28.738 -0.072 0.000 1.185 215 Q HN 0.414 nan 8.270 nan 0.000 0.408 216 D N 4.095 124.494 120.400 -0.002 0.000 2.380 216 D HA 0.029 4.666 4.640 -0.004 0.000 0.212 216 D C 0.055 176.359 176.300 0.007 0.000 1.021 216 D CA 0.329 54.344 54.000 0.025 0.000 0.884 216 D CB 0.405 41.249 40.800 0.073 0.000 1.001 216 D HN 0.627 nan 8.370 nan 0.000 0.506 217 R N -1.077 119.424 120.500 0.002 0.000 2.733 217 R HA 0.443 4.780 4.340 -0.004 0.000 0.272 217 R C -0.740 175.512 176.300 -0.079 0.000 1.029 217 R CA -1.043 55.034 56.100 -0.038 0.000 0.888 217 R CB 1.360 31.636 30.300 -0.039 0.000 1.251 217 R HN -0.178 nan 8.270 nan 0.000 0.464 218 R N 0.910 121.322 120.500 -0.146 0.000 2.566 218 R HA -0.100 4.238 4.340 -0.004 0.000 0.273 218 R C -0.562 175.607 176.300 -0.218 0.000 0.981 218 R CA 1.085 56.991 56.100 -0.323 0.000 1.091 218 R CB -0.028 29.968 30.300 -0.506 0.000 0.924 218 R HN 0.783 nan 8.270 nan 0.000 0.411 219 Y N -1.642 118.638 120.300 -0.034 0.000 4.897 219 Y HA -0.356 4.192 4.550 -0.004 0.000 0.263 219 Y C -0.013 175.873 175.900 -0.023 0.000 0.945 219 Y CA 1.642 59.744 58.100 0.003 0.000 1.858 219 Y CB -2.075 36.407 38.460 0.038 0.000 1.296 219 Y HN 0.698 nan 8.280 nan 0.000 0.490 220 H N 1.266 120.221 119.070 -0.192 0.000 2.529 220 H HA 0.451 5.005 4.556 -0.004 0.000 0.348 220 H C -0.644 174.420 175.328 -0.439 0.000 1.079 220 H CA -0.559 55.382 56.048 -0.179 0.000 1.198 220 H CB 0.913 30.639 29.762 -0.060 0.000 1.521 220 H HN 0.242 nan 8.280 nan 0.000 0.514 221 H N 7.460 126.304 119.070 -0.376 0.000 2.866 221 H HA 0.102 4.656 4.556 -0.004 0.000 0.287 221 H C 1.342 176.482 175.328 -0.312 0.000 1.106 221 H CA -0.214 55.699 56.048 -0.225 0.000 1.396 221 H CB 1.215 30.916 29.762 -0.102 0.000 1.469 221 H HN 0.664 nan 8.280 nan 0.000 0.500 222 I N 0.073 120.549 120.570 -0.157 0.000 2.876 222 I HA 0.078 4.246 4.170 -0.004 0.000 0.264 222 I C 0.776 176.882 176.117 -0.018 0.000 1.204 222 I CA 0.522 61.769 61.300 -0.089 0.000 1.485 222 I CB 0.144 38.160 38.000 0.026 0.000 1.103 222 I HN 0.187 nan 8.210 nan 0.000 0.446 223 R N 0.204 120.709 120.500 0.009 0.000 2.799 223 R HA 0.616 4.954 4.340 -0.004 0.000 0.270 223 R C -1.198 175.119 176.300 0.029 0.000 1.010 223 R CA -0.941 55.168 56.100 0.015 0.000 0.916 223 R CB 1.428 31.735 30.300 0.012 0.000 1.228 223 R HN -0.135 nan 8.270 nan 0.000 0.469 224 V N 1.587 121.511 119.914 0.016 0.000 2.540 224 V HA 0.315 4.432 4.120 -0.004 0.000 0.297 224 V C 0.761 176.867 176.094 0.020 0.000 1.024 224 V CA 1.250 63.559 62.300 0.016 0.000 1.105 224 V CB 0.538 32.363 31.823 0.004 0.000 0.938 224 V HN 0.919 nan 8.190 nan 0.000 0.482 225 G N 3.616 112.436 108.800 0.033 0.000 3.222 225 G HA2 0.843 4.801 3.960 -0.004 0.000 0.263 225 G HA3 0.843 4.801 3.960 -0.004 0.000 0.263 225 G C -0.823 174.062 174.900 -0.024 0.000 1.312 225 G CA 0.019 45.125 45.100 0.010 0.000 0.934 225 G HN 1.113 nan 8.290 nan 0.000 0.577 226 V N -2.649 117.195 119.914 -0.117 0.000 3.181 226 V HA 0.716 4.834 4.120 -0.004 0.000 0.308 226 V C -1.119 174.695 176.094 -0.466 0.000 1.214 226 V CA -1.343 60.846 62.300 -0.186 0.000 1.053 226 V CB 1.989 33.748 31.823 -0.108 0.000 1.069 226 V HN 0.633 nan 8.190 nan 0.000 0.441 227 N N 1.764 120.203 118.700 -0.436 0.000 2.521 227 N HA 0.399 5.137 4.740 -0.004 0.000 0.236 227 N C -0.763 174.646 175.510 -0.169 0.000 1.067 227 N CA 0.403 53.204 53.050 -0.415 0.000 0.939 227 N CB 0.868 39.256 38.487 -0.165 0.000 1.201 227 N HN 0.884 nan 8.380 nan 0.000 0.511 228 S N 3.963 119.576 115.700 -0.145 0.000 2.389 228 S HA 0.456 4.924 4.470 -0.004 0.000 0.201 228 S C -0.733 173.838 174.600 -0.047 0.000 1.422 228 S CA -0.714 57.443 58.200 -0.072 0.000 1.216 228 S CB -0.010 63.151 63.200 -0.067 0.000 1.130 228 S HN 0.526 nan 8.310 nan 0.000 0.465 229 R N 1.560 122.048 120.500 -0.022 0.000 2.778 229 R HA 0.543 4.881 4.340 -0.004 0.000 0.277 229 R C -1.176 175.135 176.300 0.018 0.000 0.977 229 R CA -1.010 55.089 56.100 -0.002 0.000 0.950 229 R CB 1.576 31.883 30.300 0.011 0.000 1.165 229 R HN 0.420 nan 8.270 nan 0.000 0.474 230 L N 2.414 123.652 121.223 0.024 0.000 2.281 230 L HA 0.207 4.544 4.340 -0.004 0.000 0.285 230 L C -0.701 176.190 176.870 0.035 0.000 1.074 230 L CA -0.159 54.705 54.840 0.040 0.000 0.817 230 L CB 0.655 42.745 42.059 0.051 0.000 1.168 230 L HN 0.440 nan 8.230 nan 0.000 0.434 231 D N 3.235 123.660 120.400 0.042 0.000 2.472 231 D HA -0.012 4.625 4.640 -0.004 0.000 0.237 231 D C 1.247 177.579 176.300 0.053 0.000 1.141 231 D CA 0.356 54.389 54.000 0.056 0.000 0.875 231 D CB 1.102 41.935 40.800 0.055 0.000 1.192 231 D HN 0.681 nan 8.370 nan 0.000 0.450 232 T N 1.750 116.354 114.554 0.084 0.000 2.699 232 T HA -0.212 4.135 4.350 -0.004 0.000 0.268 232 T C 1.911 176.654 174.700 0.071 0.000 1.036 232 T CA 0.633 62.784 62.100 0.085 0.000 1.147 232 T CB -0.136 68.816 68.868 0.139 0.000 0.862 232 T HN 0.273 nan 8.240 nan 0.000 0.446 233 L N 1.081 122.359 121.223 0.092 0.000 2.042 233 L HA -0.132 4.205 4.340 -0.004 0.000 0.210 233 L C 2.445 179.315 176.870 -0.000 0.000 1.076 233 L CA 1.761 56.635 54.840 0.057 0.000 0.749 233 L CB -0.586 41.515 42.059 0.070 0.000 0.893 233 L HN 0.109 nan 8.230 nan 0.000 0.432 234 Q N -0.513 119.283 119.800 -0.008 0.000 2.123 234 Q HA -0.037 4.300 4.340 -0.004 0.000 0.199 234 Q C 2.336 178.263 176.000 -0.121 0.000 0.966 234 Q CA 1.451 57.218 55.803 -0.060 0.000 0.845 234 Q CB -0.615 28.106 28.738 -0.028 0.000 0.907 234 Q HN 0.669 nan 8.270 nan 0.000 0.439 235 A N 1.211 123.979 122.820 -0.088 0.000 1.902 235 A HA -0.086 4.232 4.320 -0.004 0.000 0.217 235 A C 2.337 179.849 177.584 -0.120 0.000 1.181 235 A CA 1.866 53.830 52.037 -0.121 0.000 0.623 235 A CB -0.642 18.318 19.000 -0.067 0.000 0.818 235 A HN 0.352 nan 8.150 nan 0.000 0.443 236 A N -0.163 122.614 122.820 -0.073 0.000 1.933 236 A HA -0.080 4.237 4.320 -0.004 0.000 0.218 236 A C 2.099 179.614 177.584 -0.115 0.000 1.175 236 A CA 1.549 53.547 52.037 -0.066 0.000 0.628 236 A CB -0.576 18.407 19.000 -0.027 0.000 0.814 236 A HN 0.503 nan 8.150 nan 0.000 0.444 237 I N -0.660 119.815 120.570 -0.159 0.000 2.315 237 I HA -0.208 3.959 4.170 -0.004 0.000 0.248 237 I C 2.245 178.177 176.117 -0.307 0.000 1.117 237 I CA 0.894 62.038 61.300 -0.260 0.000 1.404 237 I CB -0.198 37.587 38.000 -0.359 0.000 1.071 237 I HN 0.266 nan 8.210 nan 0.000 0.419 238 L N -0.019 121.021 121.223 -0.304 0.000 2.201 238 L HA -0.173 4.165 4.340 -0.004 0.000 0.212 238 L C 2.421 179.124 176.870 -0.278 0.000 1.105 238 L CA 0.896 55.518 54.840 -0.363 0.000 0.775 238 L CB -0.304 41.455 42.059 -0.500 0.000 0.913 238 L HN 0.251 nan 8.230 nan 0.000 0.440 239 L N 0.197 121.301 121.223 -0.197 0.000 1.989 239 L HA -0.169 4.169 4.340 -0.004 0.000 0.211 239 L C -0.174 176.638 176.870 -0.096 0.000 1.071 239 L CA 1.601 56.364 54.840 -0.129 0.000 0.749 239 L CB -1.836 40.172 42.059 -0.084 0.000 0.890 239 L HN 0.242 nan 8.230 nan 0.000 0.431 240 P HA -0.144 nan 4.420 nan 0.000 0.223 240 P C 1.144 178.415 177.300 -0.048 0.000 1.151 240 P CA 1.358 64.426 63.100 -0.054 0.000 0.787 240 P CB 0.032 31.700 31.700 -0.053 0.000 0.788 241 K N -0.546 119.792 120.400 -0.103 0.000 2.057 241 K HA -0.080 4.238 4.320 -0.004 0.000 0.206 241 K C 2.096 178.666 176.600 -0.050 0.000 1.050 241 K CA 0.755 56.990 56.287 -0.087 0.000 0.935 241 K CB -0.670 31.718 32.500 -0.186 0.000 0.715 241 K HN 0.042 nan 8.250 nan 0.000 0.439 242 L N 1.786 122.940 121.223 -0.115 0.000 2.141 242 L HA -0.118 4.220 4.340 -0.004 0.000 0.209 242 L C 2.110 179.016 176.870 0.059 0.000 1.094 242 L CA 1.697 56.488 54.840 -0.082 0.000 0.763 242 L CB -0.297 41.664 42.059 -0.163 0.000 0.908 242 L HN 0.163 nan 8.230 nan 0.000 0.437 243 E N 0.004 120.230 120.200 0.043 0.000 2.118 243 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 243 E C 1.881 178.549 176.600 0.112 0.000 0.992 243 E CA 1.849 58.294 56.400 0.075 0.000 0.804 243 E CB -0.218 29.508 29.700 0.043 0.000 0.741 243 E HN 0.765 nan 8.360 nan 0.000 0.458 244 I N -2.273 118.373 120.570 0.127 0.000 3.928 244 I HA 0.153 4.321 4.170 -0.004 0.000 0.335 244 I C 1.442 177.687 176.117 0.213 0.000 1.325 244 I CA -0.365 61.025 61.300 0.150 0.000 1.107 244 I CB 0.026 38.112 38.000 0.144 0.000 1.014 244 I HN -0.055 nan 8.210 nan 0.000 0.400 245 F N 2.867 122.850 119.950 0.055 0.000 2.113 245 F HA -0.103 4.422 4.527 -0.003 0.000 0.297 245 F C 2.326 178.198 175.800 0.120 0.000 1.103 245 F CA 1.987 60.026 58.000 0.065 0.000 1.248 245 F CB -0.152 38.841 39.000 -0.012 0.000 0.999 245 F HN 0.153 nan 8.300 nan 0.000 0.475 246 E N 0.636 120.868 120.200 0.053 0.000 2.085 246 E HA -0.214 4.134 4.350 -0.004 0.000 0.194 246 E C 2.089 178.653 176.600 -0.060 0.000 0.994 246 E CA 1.828 58.206 56.400 -0.036 0.000 0.801 246 E CB -0.320 29.436 29.700 0.093 0.000 0.743 246 E HN 0.571 nan 8.360 nan 0.000 0.453 247 E N 0.079 120.283 120.200 0.006 0.000 2.058 247 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 247 E C 2.104 178.678 176.600 -0.043 0.000 0.997 247 E CA 1.428 57.828 56.400 -0.001 0.000 0.801 247 E CB -0.141 29.585 29.700 0.045 0.000 0.746 247 E HN 0.414 nan 8.360 nan 0.000 0.450 248 E N 0.375 120.553 120.200 -0.036 0.000 2.150 248 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 248 E C 2.163 178.694 176.600 -0.115 0.000 0.985 248 E CA 0.575 56.930 56.400 -0.075 0.000 0.814 248 E CB -0.045 29.695 29.700 0.067 0.000 0.752 248 E HN 0.295 nan 8.360 nan 0.000 0.466 249 I N 1.228 121.674 120.570 -0.208 0.000 2.208 249 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 249 I C 2.578 178.642 176.117 -0.088 0.000 1.097 249 I CA 1.006 62.192 61.300 -0.189 0.000 1.363 249 I CB -0.348 37.467 38.000 -0.309 0.000 1.051 249 I HN 0.085 nan 8.210 nan 0.000 0.413 250 A N 0.974 123.741 122.820 -0.088 0.000 1.902 250 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 250 A C 2.309 179.852 177.584 -0.068 0.000 1.181 250 A CA 1.403 53.404 52.037 -0.060 0.000 0.623 250 A CB -0.863 18.106 19.000 -0.051 0.000 0.818 250 A HN 0.376 nan 8.150 nan 0.000 0.443 251 L N -1.143 120.022 121.223 -0.098 0.000 2.042 251 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 251 L C 2.876 179.665 176.870 -0.135 0.000 1.076 251 L CA 1.607 56.365 54.840 -0.136 0.000 0.749 251 L CB -0.449 41.476 42.059 -0.224 0.000 0.893 251 L HN 0.363 nan 8.230 nan 0.000 0.432 252 R N -0.647 119.795 120.500 -0.096 0.000 2.096 252 R HA -0.169 4.169 4.340 -0.004 0.000 0.235 252 R C 2.397 178.660 176.300 -0.063 0.000 1.127 252 R CA 1.066 57.135 56.100 -0.053 0.000 0.968 252 R CB -0.219 30.120 30.300 0.066 0.000 0.861 252 R HN 0.389 nan 8.270 nan 0.000 0.440 253 Q N 0.907 120.701 119.800 -0.009 0.000 2.084 253 Q HA -0.159 4.178 4.340 -0.004 0.000 0.202 253 Q C 1.857 177.808 176.000 -0.080 0.000 0.978 253 Q CA 1.544 57.350 55.803 0.004 0.000 0.844 253 Q CB -0.168 28.590 28.738 0.033 0.000 0.898 253 Q HN 0.365 nan 8.270 nan 0.000 0.426 254 K N 0.077 120.420 120.400 -0.095 0.000 2.057 254 K HA -0.069 4.249 4.320 -0.004 0.000 0.207 254 K C 2.257 178.752 176.600 -0.175 0.000 1.049 254 K CA 1.188 57.406 56.287 -0.114 0.000 0.931 254 K CB -0.120 32.319 32.500 -0.102 0.000 0.714 254 K HN -0.021 nan 8.250 nan 0.000 0.440 255 V N 1.531 121.310 119.914 -0.224 0.000 2.287 255 V HA -0.288 3.830 4.120 -0.004 0.000 0.248 255 V C 2.387 178.265 176.094 -0.361 0.000 1.053 255 V CA 2.141 64.244 62.300 -0.328 0.000 1.027 255 V CB -0.773 30.845 31.823 -0.342 0.000 0.646 255 V HN 0.375 nan 8.190 nan 0.000 0.447 256 A N -0.051 122.563 122.820 -0.343 0.000 1.902 256 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 256 A C 2.413 179.923 177.584 -0.124 0.000 1.181 256 A CA 2.159 53.983 52.037 -0.355 0.000 0.623 256 A CB -0.791 17.631 19.000 -0.964 0.000 0.818 256 A HN 0.595 nan 8.150 nan 0.000 0.443 257 A N -0.277 122.476 122.820 -0.113 0.000 1.933 257 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 257 A C 1.909 179.462 177.584 -0.052 0.000 1.175 257 A CA 1.627 53.642 52.037 -0.038 0.000 0.628 257 A CB -0.476 18.502 19.000 -0.037 0.000 0.814 257 A HN 0.651 nan 8.150 nan 0.000 0.444 258 E N -1.383 118.738 120.200 -0.132 0.000 2.072 258 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 258 E C 1.797 178.317 176.600 -0.135 0.000 0.985 258 E CA 1.284 57.588 56.400 -0.159 0.000 0.801 258 E CB -0.311 29.238 29.700 -0.252 0.000 0.750 258 E HN 0.826 nan 8.360 nan 0.000 0.452 259 Y N 1.400 121.548 120.300 -0.253 0.000 2.128 259 Y HA -0.260 4.287 4.550 -0.004 0.000 0.284 259 Y C 2.245 178.098 175.900 -0.077 0.000 1.154 259 Y CA 0.751 58.666 58.100 -0.307 0.000 1.149 259 Y CB 0.082 38.024 38.460 -0.864 0.000 0.976 259 Y HN 0.036 nan 8.280 nan 0.000 0.505 260 D N 0.145 120.659 120.400 0.191 0.000 2.116 260 D HA -0.214 4.423 4.640 -0.004 0.000 0.193 260 D C 2.029 178.400 176.300 0.118 0.000 0.998 260 D CA 1.278 55.396 54.000 0.197 0.000 0.836 260 D CB -0.603 40.296 40.800 0.165 0.000 0.951 260 D HN 0.234 nan 8.370 nan 0.000 0.449 261 L N 0.610 121.874 121.223 0.068 0.000 2.017 261 L HA -0.120 4.217 4.340 -0.004 0.000 0.208 261 L C 2.169 179.064 176.870 0.043 0.000 1.073 261 L CA 1.639 56.504 54.840 0.042 0.000 0.745 261 L CB -0.491 41.575 42.059 0.012 0.000 0.894 261 L HN -0.137 nan 8.230 nan 0.000 0.432 262 S N -0.563 115.162 115.700 0.042 0.000 2.383 262 S HA -0.070 4.397 4.470 -0.004 0.000 0.227 262 S C 1.900 176.540 174.600 0.066 0.000 1.026 262 S CA 1.480 59.705 58.200 0.042 0.000 0.981 262 S CB -0.361 62.857 63.200 0.030 0.000 0.818 262 S HN 0.426 nan 8.310 nan 0.000 0.472 263 L N 1.170 122.452 121.223 0.097 0.000 2.179 263 L HA 0.034 4.372 4.340 -0.004 0.000 0.208 263 L C 2.543 179.460 176.870 0.080 0.000 1.096 263 L CA 0.892 55.791 54.840 0.098 0.000 0.779 263 L CB -0.340 41.800 42.059 0.135 0.000 0.922 263 L HN 0.229 nan 8.230 nan 0.000 0.443 264 K N 0.432 120.880 120.400 0.079 0.000 2.057 264 K HA -0.229 4.089 4.320 -0.004 0.000 0.207 264 K C 2.023 178.652 176.600 0.047 0.000 1.049 264 K CA 1.555 57.880 56.287 0.064 0.000 0.931 264 K CB -0.004 32.535 32.500 0.064 0.000 0.714 264 K HN 0.380 nan 8.250 nan 0.000 0.440 265 Q N -0.133 119.692 119.800 0.042 0.000 2.226 265 Q HA -0.105 4.233 4.340 -0.004 0.000 0.204 265 Q C 1.720 177.738 176.000 0.030 0.000 0.975 265 Q CA 1.174 56.996 55.803 0.031 0.000 0.866 265 Q CB 0.221 28.975 28.738 0.026 0.000 0.915 265 Q HN 0.138 nan 8.270 nan 0.000 0.440 266 V N -0.719 119.216 119.914 0.036 0.000 3.647 266 V HA 0.128 4.245 4.120 -0.004 0.000 0.279 266 V C 1.072 177.186 176.094 0.033 0.000 1.314 266 V CA 0.821 63.140 62.300 0.033 0.000 1.125 266 V CB 0.219 32.064 31.823 0.037 0.000 0.907 266 V HN 0.546 nan 8.190 nan 0.000 0.434 267 G N 1.193 110.015 108.800 0.036 0.000 2.160 267 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.244 267 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.244 267 G C -0.007 174.915 174.900 0.038 0.000 1.022 267 G CA 0.176 45.296 45.100 0.034 0.000 0.741 267 G HN 0.494 nan 8.290 nan 0.000 0.508 268 I N 1.394 121.992 120.570 0.047 0.000 2.331 268 I HA 0.477 4.645 4.170 -0.004 0.000 0.292 268 I C 1.370 177.525 176.117 0.063 0.000 0.998 268 I CA -0.354 60.977 61.300 0.052 0.000 1.267 268 I CB 1.441 39.474 38.000 0.056 0.000 1.386 268 I HN 0.155 nan 8.210 nan 0.000 0.476 269 G N 4.141 112.974 108.800 0.055 0.000 2.380 269 G HA2 0.334 4.291 3.960 -0.004 0.000 0.242 269 G HA3 0.334 4.291 3.960 -0.004 0.000 0.242 269 G C 0.110 175.053 174.900 0.073 0.000 1.298 269 G CA -0.204 44.933 45.100 0.061 0.000 0.878 269 G HN 0.640 nan 8.290 nan 0.000 0.542 270 T N 0.540 115.147 114.554 0.088 0.000 2.925 270 T HA 0.654 5.002 4.350 -0.004 0.000 0.285 270 T C -2.498 172.230 174.700 0.046 0.000 1.021 270 T CA -1.805 60.341 62.100 0.077 0.000 1.042 270 T CB 2.038 71.001 68.868 0.158 0.000 1.037 270 T HN 0.349 nan 8.240 nan 0.000 0.481 271 P HA 0.138 nan 4.420 nan 0.000 0.263 271 P C -0.844 176.536 177.300 0.132 0.000 1.195 271 P CA -0.312 62.799 63.100 0.019 0.000 0.762 271 P CB -0.068 31.544 31.700 -0.148 0.000 0.799 272 F N 5.450 125.422 119.950 0.037 0.000 2.467 272 F HA 0.262 4.786 4.527 -0.005 0.000 0.362 272 F C -0.190 175.629 175.800 0.031 0.000 1.090 272 F CA -0.432 57.582 58.000 0.024 0.000 1.202 272 F CB 0.270 39.260 39.000 -0.016 0.000 1.113 272 F HN 0.123 nan 8.300 nan 0.000 0.541 273 I N 5.908 126.052 120.570 -0.710 0.000 2.406 273 I HA 0.232 4.400 4.170 -0.004 0.000 0.290 273 I C 0.010 175.566 176.117 -0.936 0.000 0.999 273 I CA -0.922 60.017 61.300 -0.602 0.000 1.124 273 I CB 1.305 39.137 38.000 -0.279 0.000 1.289 273 I HN 0.524 nan 8.210 nan 0.000 0.441 274 E N 3.944 123.767 120.200 -0.628 0.000 2.437 274 E HA 0.009 4.357 4.350 -0.004 0.000 0.263 274 E C 1.431 177.893 176.600 -0.229 0.000 1.030 274 E CA 0.015 56.199 56.400 -0.360 0.000 0.934 274 E CB 1.685 31.352 29.700 -0.054 0.000 0.943 274 E HN 0.548 nan 8.360 nan 0.000 0.444 275 V N 0.689 120.525 119.914 -0.129 0.000 2.324 275 V HA -0.281 3.837 4.120 -0.004 0.000 0.250 275 V C 1.043 177.087 176.094 -0.084 0.000 1.060 275 V CA 1.696 63.946 62.300 -0.084 0.000 1.042 275 V CB -0.307 31.499 31.823 -0.028 0.000 0.650 275 V HN 0.443 nan 8.190 nan 0.000 0.450 276 N N 0.876 119.519 118.700 -0.095 0.000 2.251 276 N HA 0.187 4.925 4.740 -0.004 0.000 0.217 276 N C -0.265 175.170 175.510 -0.125 0.000 1.124 276 N CA -0.008 52.972 53.050 -0.115 0.000 0.843 276 N CB -0.111 38.288 38.487 -0.146 0.000 1.024 276 N HN 0.552 nan 8.380 nan 0.000 0.501 277 N N 0.628 119.272 118.700 -0.093 0.000 2.487 277 N HA 0.404 5.142 4.740 -0.004 0.000 0.292 277 N C -0.300 175.174 175.510 -0.060 0.000 1.108 277 N CA -0.185 52.836 53.050 -0.048 0.000 0.956 277 N CB 1.709 40.184 38.487 -0.020 0.000 1.176 277 N HN 0.011 nan 8.380 nan 0.000 0.484 278 I N 0.387 120.933 120.570 -0.041 0.000 2.382 278 I HA 0.196 4.364 4.170 -0.004 0.000 0.286 278 I C 0.256 176.337 176.117 -0.060 0.000 1.002 278 I CA -0.596 60.677 61.300 -0.045 0.000 1.135 278 I CB 1.598 39.574 38.000 -0.039 0.000 1.288 278 I HN 0.280 nan 8.210 nan 0.000 0.448 279 S N 4.339 119.958 115.700 -0.134 0.000 2.554 279 S HA 0.308 4.776 4.470 -0.004 0.000 0.278 279 S C 0.902 175.427 174.600 -0.124 0.000 1.242 279 S CA -0.757 57.298 58.200 -0.242 0.000 1.051 279 S CB 1.489 64.299 63.200 -0.650 0.000 0.986 279 S HN 0.495 nan 8.310 nan 0.000 0.502 280 V N 2.589 122.493 119.914 -0.017 0.000 3.649 280 V HA 0.347 4.465 4.120 -0.004 0.000 0.275 280 V C -0.096 176.150 176.094 0.253 0.000 1.281 280 V CA -0.093 62.286 62.300 0.132 0.000 1.143 280 V CB -2.105 29.829 31.823 0.184 0.000 0.892 280 V HN 0.982 nan 8.190 nan 0.000 0.441 281 Y N 0.198 120.580 120.300 0.136 0.000 3.001 281 Y HA -0.288 4.259 4.550 -0.005 0.000 0.199 281 Y C 1.799 177.789 175.900 0.150 0.000 1.320 281 Y CA 0.278 58.467 58.100 0.149 0.000 0.974 281 Y CB -1.784 36.774 38.460 0.164 0.000 1.291 281 Y HN 0.413 nan 8.280 nan 0.000 0.465 282 A N -0.424 122.547 122.820 0.252 0.000 1.948 282 A HA -0.162 4.156 4.320 -0.004 0.000 0.220 282 A C 1.227 178.923 177.584 0.188 0.000 1.177 282 A CA 1.747 53.916 52.037 0.219 0.000 0.636 282 A CB 0.006 19.123 19.000 0.195 0.000 0.815 282 A HN 0.467 nan 8.150 nan 0.000 0.449 283 Q N -2.619 117.297 119.800 0.193 0.000 2.397 283 Q HA 0.422 4.760 4.340 -0.004 0.000 0.275 283 Q C -1.878 174.189 176.000 0.112 0.000 1.090 283 Q CA -0.551 55.309 55.803 0.097 0.000 0.809 283 Q CB 1.764 30.478 28.738 -0.040 0.000 1.362 283 Q HN 0.401 nan 8.270 nan 0.000 0.431 284 Y N 1.153 121.425 120.300 -0.046 0.000 2.491 284 Y HA 0.328 4.875 4.550 -0.004 0.000 0.334 284 Y C -0.751 175.025 175.900 -0.206 0.000 0.969 284 Y CA -0.083 57.981 58.100 -0.060 0.000 1.241 284 Y CB 0.977 39.339 38.460 -0.164 0.000 1.105 284 Y HN 0.347 nan 8.280 nan 0.000 0.503 285 T N 6.556 120.829 114.554 -0.468 0.000 2.758 285 T HA 0.517 4.865 4.350 -0.004 0.000 0.285 285 T C -0.558 173.968 174.700 -0.290 0.000 0.981 285 T CA -0.621 61.204 62.100 -0.459 0.000 0.965 285 T CB 0.582 68.875 68.868 -0.958 0.000 0.927 285 T HN 0.494 nan 8.240 nan 0.000 0.448 286 V N 1.761 121.585 119.914 -0.149 0.000 2.881 286 V HA 0.676 4.794 4.120 -0.004 0.000 0.316 286 V C -0.199 175.896 176.094 0.001 0.000 1.070 286 V CA -1.437 60.837 62.300 -0.042 0.000 0.976 286 V CB 1.601 33.424 31.823 0.001 0.000 1.038 286 V HN 0.727 nan 8.190 nan 0.000 0.446 287 R N 3.487 124.018 120.500 0.053 0.000 2.198 287 R HA 0.575 4.913 4.340 -0.004 0.000 0.339 287 R C -0.959 175.363 176.300 0.037 0.000 1.020 287 R CA -0.545 55.591 56.100 0.061 0.000 0.864 287 R CB 1.145 31.498 30.300 0.088 0.000 1.105 287 R HN 0.639 nan 8.270 nan 0.000 0.463 288 M N 2.608 122.223 119.600 0.026 0.000 2.072 288 M HA 0.095 4.573 4.480 -0.004 0.000 0.331 288 M C 0.485 176.796 176.300 0.019 0.000 1.004 288 M CA -0.785 54.528 55.300 0.021 0.000 0.952 288 M CB 1.268 33.878 32.600 0.017 0.000 1.511 288 M HN 0.415 nan 8.290 nan 0.000 0.422 289 D N 2.667 123.078 120.400 0.018 0.000 2.218 289 D HA -0.129 4.508 4.640 -0.004 0.000 0.204 289 D C 0.772 177.080 176.300 0.012 0.000 0.976 289 D CA 1.363 55.371 54.000 0.014 0.000 0.853 289 D CB 0.404 41.211 40.800 0.012 0.000 0.939 289 D HN 0.596 nan 8.370 nan 0.000 0.481 290 N N 0.065 118.773 118.700 0.013 0.000 2.451 290 N HA 0.014 4.752 4.740 -0.004 0.000 0.264 290 N C 1.215 176.732 175.510 0.011 0.000 1.167 290 N CA -0.229 52.828 53.050 0.012 0.000 0.898 290 N CB -0.114 38.381 38.487 0.012 0.000 1.176 290 N HN 0.184 nan 8.380 nan 0.000 0.507 291 R N 1.870 122.377 120.500 0.011 0.000 2.113 291 R HA -0.268 4.070 4.340 -0.004 0.000 0.231 291 R C 1.434 177.736 176.300 0.004 0.000 1.129 291 R CA 2.553 58.657 56.100 0.008 0.000 0.915 291 R CB -0.074 30.230 30.300 0.008 0.000 0.837 291 R HN 0.367 nan 8.270 nan 0.000 0.430 292 E N 0.220 120.422 120.200 0.002 0.000 2.268 292 E HA -0.074 4.273 4.350 -0.004 0.000 0.195 292 E C 1.650 178.251 176.600 0.002 0.000 0.995 292 E CA 1.659 58.058 56.400 -0.001 0.000 0.836 292 E CB -0.150 29.548 29.700 -0.002 0.000 0.763 292 E HN 0.311 nan 8.360 nan 0.000 0.491 293 S N 0.134 115.837 115.700 0.005 0.000 2.383 293 S HA -0.082 4.386 4.470 -0.004 0.000 0.227 293 S C 1.968 176.574 174.600 0.009 0.000 1.026 293 S CA 1.029 59.233 58.200 0.007 0.000 0.981 293 S CB -0.247 62.958 63.200 0.008 0.000 0.818 293 S HN 0.192 nan 8.310 nan 0.000 0.472 294 V N 1.755 121.675 119.914 0.011 0.000 2.535 294 V HA -0.090 4.027 4.120 -0.004 0.000 0.246 294 V C 2.476 178.579 176.094 0.015 0.000 1.045 294 V CA 1.205 63.514 62.300 0.015 0.000 1.058 294 V CB -0.606 31.227 31.823 0.017 0.000 0.689 294 V HN 0.445 nan 8.190 nan 0.000 0.461 295 Q N -0.133 119.672 119.800 0.009 0.000 2.135 295 Q HA -0.233 4.105 4.340 -0.004 0.000 0.204 295 Q C 2.386 178.390 176.000 0.007 0.000 0.981 295 Q CA 1.915 57.721 55.803 0.005 0.000 0.856 295 Q CB -0.299 28.433 28.738 -0.010 0.000 0.902 295 Q HN 0.690 nan 8.270 nan 0.000 0.425 296 A N 0.815 123.639 122.820 0.006 0.000 1.872 296 A HA -0.156 4.162 4.320 -0.004 0.000 0.214 296 A C 2.219 179.810 177.584 0.013 0.000 1.187 296 A CA 1.660 53.701 52.037 0.007 0.000 0.614 296 A CB -0.533 18.470 19.000 0.006 0.000 0.826 296 A HN 0.457 nan 8.150 nan 0.000 0.442 297 S N -0.869 114.840 115.700 0.015 0.000 2.453 297 S HA -0.001 4.466 4.470 -0.004 0.000 0.231 297 S C 1.605 176.219 174.600 0.024 0.000 1.005 297 S CA 1.233 59.444 58.200 0.018 0.000 0.949 297 S CB -0.318 62.892 63.200 0.017 0.000 0.774 297 S HN 0.213 nan 8.310 nan 0.000 0.510 298 L N 1.488 122.728 121.223 0.028 0.000 2.162 298 L HA 0.290 4.628 4.340 -0.004 0.000 0.205 298 L C 2.592 179.487 176.870 0.040 0.000 1.086 298 L CA 1.416 56.279 54.840 0.039 0.000 0.778 298 L CB -0.507 41.581 42.059 0.049 0.000 0.928 298 L HN 0.253 nan 8.230 nan 0.000 0.446 299 K N -0.418 120.001 120.400 0.032 0.000 2.288 299 K HA -0.091 4.227 4.320 -0.004 0.000 0.201 299 K C 2.021 178.636 176.600 0.026 0.000 1.048 299 K CA 0.777 57.082 56.287 0.029 0.000 0.956 299 K CB 0.054 32.565 32.500 0.017 0.000 0.746 299 K HN 0.273 nan 8.250 nan 0.000 0.461 300 A N 0.971 123.805 122.820 0.022 0.000 1.881 300 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 300 A C 1.794 179.389 177.584 0.019 0.000 1.215 300 A CA 3.235 55.283 52.037 0.018 0.000 0.648 300 A CB -0.697 18.313 19.000 0.017 0.000 0.832 300 A HN 0.628 nan 8.150 nan 0.000 0.455 301 A N -5.219 117.614 122.820 0.021 0.000 3.269 301 A HA 0.300 4.617 4.320 -0.004 0.000 0.213 301 A C 2.130 179.733 177.584 0.033 0.000 0.724 301 A CA 1.340 53.392 52.037 0.026 0.000 1.874 301 A CB -1.879 17.137 19.000 0.027 0.000 0.916 301 A HN 2.524 nan 8.150 nan 0.000 0.648 302 G N -1.742 107.080 108.800 0.036 0.000 2.147 302 G HA2 0.095 4.052 3.960 -0.004 0.000 0.244 302 G HA3 0.095 4.052 3.960 -0.004 0.000 0.244 302 G C 0.221 175.159 174.900 0.063 0.000 1.005 302 G CA 0.702 45.829 45.100 0.044 0.000 0.713 302 G HN 1.866 nan 8.290 nan 0.000 0.515 303 V N 2.407 122.362 119.914 0.069 0.000 2.350 303 V HA 0.497 4.614 4.120 -0.004 0.000 0.285 303 V C -1.541 174.619 176.094 0.110 0.000 1.014 303 V CA -1.573 60.787 62.300 0.099 0.000 0.831 303 V CB 1.872 33.752 31.823 0.096 0.000 1.000 303 V HN 0.240 nan 8.190 nan 0.000 0.433 304 P HA 0.417 nan 4.420 nan 0.000 0.278 304 P C -0.356 177.067 177.300 0.205 0.000 1.238 304 P CA 0.049 63.229 63.100 0.134 0.000 0.794 304 P CB 1.508 33.305 31.700 0.161 0.000 0.955 305 T N -1.382 113.181 114.554 0.016 0.000 2.831 305 T HA 0.862 5.210 4.350 -0.004 0.000 0.287 305 T C -0.897 173.559 174.700 -0.406 0.000 1.070 305 T CA -0.944 61.152 62.100 -0.008 0.000 1.010 305 T CB 1.611 70.497 68.868 0.030 0.000 1.264 305 T HN 0.560 nan 8.240 nan 0.000 0.532 306 A N 0.185 122.783 122.820 -0.369 0.000 2.572 306 A HA 0.727 5.045 4.320 -0.004 0.000 0.295 306 A C -1.331 176.025 177.584 -0.380 0.000 1.072 306 A CA -0.830 50.903 52.037 -0.508 0.000 0.691 306 A CB 1.789 20.331 19.000 -0.762 0.000 1.291 306 A HN 0.963 nan 8.150 nan 0.000 0.404 307 V N 2.219 121.852 119.914 -0.469 0.000 2.313 307 V HA 0.401 4.518 4.120 -0.004 0.000 0.278 307 V C -0.974 174.797 176.094 -0.538 0.000 1.017 307 V CA -0.248 61.848 62.300 -0.341 0.000 0.823 307 V CB 0.560 32.292 31.823 -0.153 0.000 1.010 307 V HN 0.860 nan 8.190 nan 0.000 0.443 308 H N 4.804 123.705 119.070 -0.283 0.000 2.725 308 H HA 0.651 5.205 4.556 -0.004 0.000 0.283 308 H C -1.368 173.574 175.328 -0.643 0.000 1.110 308 H CA -0.315 55.209 56.048 -0.874 0.000 1.289 308 H CB 0.641 29.821 29.762 -0.969 0.000 1.400 308 H HN 0.627 nan 8.280 nan 0.000 0.493 309 Y N 1.795 122.153 120.300 0.097 0.000 2.504 309 Y HA 0.230 4.777 4.550 -0.004 0.000 0.344 309 Y C -1.946 174.025 175.900 0.118 0.000 1.023 309 Y CA -2.643 55.474 58.100 0.028 0.000 1.020 309 Y CB 2.030 40.425 38.460 -0.108 0.000 1.282 309 Y HN 0.385 nan 8.280 nan 0.000 0.454 310 P HA 0.082 nan 4.420 nan 0.000 0.231 310 P C -0.186 177.197 177.300 0.139 0.000 1.168 310 P CA 1.180 64.366 63.100 0.143 0.000 0.779 310 P CB 1.203 32.945 31.700 0.069 0.000 0.844 311 I N 2.115 122.764 120.570 0.131 0.000 2.468 311 I HA 0.325 4.492 4.170 -0.004 0.000 0.285 311 I C -2.477 173.670 176.117 0.051 0.000 1.039 311 I CA -2.868 58.478 61.300 0.076 0.000 1.074 311 I CB 2.572 40.587 38.000 0.026 0.000 1.228 311 I HN -0.234 nan 8.210 nan 0.000 0.436 312 P HA 0.219 nan 4.420 nan 0.000 0.274 312 P C 0.810 178.015 177.300 -0.158 0.000 1.246 312 P CA -0.421 62.679 63.100 0.000 0.000 0.795 312 P CB 1.370 33.127 31.700 0.096 0.000 1.006 313 L N 0.549 121.590 121.223 -0.302 0.000 2.131 313 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 313 L C 2.231 178.818 176.870 -0.471 0.000 1.092 313 L CA 1.637 56.238 54.840 -0.399 0.000 0.759 313 L CB -1.112 40.670 42.059 -0.461 0.000 0.903 313 L HN 0.506 nan 8.230 nan 0.000 0.435 314 N N 0.860 119.180 118.700 -0.634 0.000 2.443 314 N HA -0.213 4.524 4.740 -0.004 0.000 0.184 314 N C 1.208 176.651 175.510 -0.112 0.000 1.037 314 N CA 1.145 53.980 53.050 -0.358 0.000 0.896 314 N CB -0.179 38.155 38.487 -0.256 0.000 0.959 314 N HN 0.431 nan 8.380 nan 0.000 0.442 315 K N -0.364 119.971 120.400 -0.108 0.000 2.374 315 K HA 0.171 4.488 4.320 -0.004 0.000 0.202 315 K C -0.079 176.495 176.600 -0.043 0.000 1.040 315 K CA -0.236 56.022 56.287 -0.048 0.000 1.085 315 K CB 0.628 33.112 32.500 -0.027 0.000 0.873 315 K HN 0.106 nan 8.250 nan 0.000 0.539 316 Q N 1.080 120.840 119.800 -0.066 0.000 2.295 316 Q HA 0.098 4.436 4.340 -0.004 0.000 0.259 316 Q C -2.056 173.925 176.000 -0.032 0.000 0.976 316 Q CA -1.694 54.074 55.803 -0.058 0.000 0.923 316 Q CB 1.144 29.826 28.738 -0.094 0.000 1.185 316 Q HN -0.054 nan 8.270 nan 0.000 0.410 317 P HA -0.225 nan 4.420 nan 0.000 0.216 317 P C 0.969 178.262 177.300 -0.011 0.000 1.150 317 P CA 1.865 64.957 63.100 -0.013 0.000 0.843 317 P CB 0.264 31.956 31.700 -0.013 0.000 0.787 318 A N -0.478 122.328 122.820 -0.023 0.000 1.892 318 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 318 A C 1.753 179.333 177.584 -0.007 0.000 1.188 318 A CA 2.711 54.734 52.037 -0.024 0.000 0.631 318 A CB -1.490 17.483 19.000 -0.044 0.000 0.822 318 A HN 0.237 nan 8.150 nan 0.000 0.447 319 V N -4.499 115.421 119.914 0.010 0.000 2.991 319 V HA 0.717 4.835 4.120 -0.004 0.000 0.355 319 V C 0.534 176.708 176.094 0.133 0.000 1.384 319 V CA -0.520 61.818 62.300 0.063 0.000 1.171 319 V CB -0.966 30.910 31.823 0.088 0.000 1.190 319 V HN 0.685 nan 8.190 nan 0.000 0.540 320 A N 0.652 123.517 122.820 0.075 0.000 2.466 320 A HA 0.508 4.826 4.320 -0.004 0.000 0.238 320 A C -0.044 177.620 177.584 0.133 0.000 1.074 320 A CA 0.521 52.607 52.037 0.081 0.000 0.774 320 A CB 0.348 19.366 19.000 0.032 0.000 1.015 320 A HN 0.577 nan 8.150 nan 0.000 0.498 321 D N 0.664 121.159 120.400 0.159 0.000 2.479 321 D HA 0.228 4.865 4.640 -0.004 0.000 0.246 321 D C 0.457 176.814 176.300 0.096 0.000 1.336 321 D CA -0.310 53.778 54.000 0.148 0.000 0.967 321 D CB 0.897 41.847 40.800 0.250 0.000 1.275 321 D HN 0.602 nan 8.370 nan 0.000 0.577 322 E N 1.828 122.061 120.200 0.056 0.000 2.274 322 E HA -0.094 4.254 4.350 -0.004 0.000 0.194 322 E C 1.378 178.000 176.600 0.036 0.000 0.996 322 E CA 0.393 56.815 56.400 0.037 0.000 0.840 322 E CB 0.565 30.279 29.700 0.024 0.000 0.772 322 E HN 0.350 nan 8.360 nan 0.000 0.491 323 K N 1.071 121.495 120.400 0.040 0.000 2.097 323 K HA -0.033 4.285 4.320 -0.004 0.000 0.206 323 K C 0.609 177.234 176.600 0.041 0.000 1.049 323 K CA 0.530 56.836 56.287 0.031 0.000 0.933 323 K CB 0.035 32.548 32.500 0.022 0.000 0.717 323 K HN -0.013 nan 8.250 nan 0.000 0.442 324 A N 2.033 124.894 122.820 0.068 0.000 2.488 324 A HA 0.065 4.383 4.320 -0.004 0.000 0.249 324 A C -0.577 177.038 177.584 0.052 0.000 1.083 324 A CA 0.232 52.319 52.037 0.082 0.000 0.768 324 A CB 0.275 19.372 19.000 0.161 0.000 1.017 324 A HN 0.078 nan 8.150 nan 0.000 0.496 325 K N 3.590 124.015 120.400 0.041 0.000 2.414 325 K HA 0.412 4.730 4.320 -0.004 0.000 0.251 325 K C -1.125 175.489 176.600 0.024 0.000 1.037 325 K CA 0.110 56.412 56.287 0.025 0.000 0.980 325 K CB 0.931 33.441 32.500 0.017 0.000 1.280 325 K HN 0.638 nan 8.250 nan 0.000 0.451 326 L N 4.593 125.828 121.223 0.020 0.000 2.637 326 L HA 0.240 4.577 4.340 -0.004 0.000 0.241 326 L C -1.466 175.406 176.870 0.004 0.000 1.398 326 L CA -1.455 53.395 54.840 0.017 0.000 0.895 326 L CB 1.274 43.347 42.059 0.023 0.000 1.183 326 L HN 0.146 nan 8.230 nan 0.000 0.497 327 P HA -0.129 nan 4.420 nan 0.000 0.218 327 P C 1.595 178.879 177.300 -0.027 0.000 1.149 327 P CA 1.001 64.093 63.100 -0.012 0.000 0.817 327 P CB 0.548 32.239 31.700 -0.014 0.000 0.785 328 V N 0.631 120.524 119.914 -0.035 0.000 2.283 328 V HA -0.102 4.016 4.120 -0.004 0.000 0.243 328 V C 2.912 178.946 176.094 -0.100 0.000 1.039 328 V CA 2.427 64.688 62.300 -0.065 0.000 1.016 328 V CB -1.953 29.829 31.823 -0.069 0.000 0.650 328 V HN 0.144 nan 8.190 nan 0.000 0.449 329 G N -0.186 108.575 108.800 -0.066 0.000 2.418 329 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.217 329 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.217 329 G C 1.205 176.086 174.900 -0.032 0.000 1.158 329 G CA 1.108 46.166 45.100 -0.069 0.000 0.771 329 G HN 0.498 nan 8.290 nan 0.000 0.545 330 D N 0.142 120.543 120.400 0.002 0.000 2.117 330 D HA -0.073 4.564 4.640 -0.004 0.000 0.197 330 D C 2.240 178.542 176.300 0.003 0.000 0.987 330 D CA 1.073 55.085 54.000 0.020 0.000 0.829 330 D CB -0.148 40.658 40.800 0.010 0.000 0.961 330 D HN 0.401 nan 8.370 nan 0.000 0.460 331 K N 0.401 120.784 120.400 -0.029 0.000 2.062 331 K HA -0.010 4.308 4.320 -0.004 0.000 0.205 331 K C 2.011 178.584 176.600 -0.045 0.000 1.051 331 K CA 1.041 57.312 56.287 -0.028 0.000 0.941 331 K CB -0.035 32.446 32.500 -0.032 0.000 0.719 331 K HN 0.022 nan 8.250 nan 0.000 0.440 332 A N 1.251 123.991 122.820 -0.134 0.000 1.917 332 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 332 A C 2.341 179.865 177.584 -0.100 0.000 1.182 332 A CA 2.022 53.928 52.037 -0.219 0.000 0.633 332 A CB -0.974 17.637 19.000 -0.648 0.000 0.819 332 A HN 0.485 nan 8.150 nan 0.000 0.448 333 A N -0.506 122.330 122.820 0.027 0.000 2.024 333 A HA -0.108 4.210 4.320 -0.004 0.000 0.220 333 A C 2.291 179.965 177.584 0.150 0.000 1.164 333 A CA 2.414 54.620 52.037 0.281 0.000 0.643 333 A CB -1.165 18.014 19.000 0.299 0.000 0.806 333 A HN 0.876 nan 8.150 nan 0.000 0.451 334 T N -4.186 110.413 114.554 0.075 0.000 3.081 334 T HA 0.138 4.485 4.350 -0.004 0.000 0.250 334 T C 1.466 176.189 174.700 0.038 0.000 1.100 334 T CA 0.973 63.103 62.100 0.050 0.000 1.038 334 T CB 0.105 68.992 68.868 0.031 0.000 0.962 334 T HN 0.594 nan 8.240 nan 0.000 0.516 335 Q N 0.694 120.519 119.800 0.040 0.000 2.404 335 Q HA 0.280 4.617 4.340 -0.004 0.000 0.262 335 Q C 0.625 176.644 176.000 0.032 0.000 0.846 335 Q CA -0.010 55.812 55.803 0.032 0.000 0.978 335 Q CB 1.013 29.770 28.738 0.031 0.000 1.156 335 Q HN 0.587 nan 8.270 nan 0.000 0.548 336 V N 0.206 120.144 119.914 0.041 0.000 2.673 336 V HA 0.260 4.378 4.120 -0.004 0.000 0.303 336 V C -0.212 175.871 176.094 -0.018 0.000 1.046 336 V CA 0.044 62.346 62.300 0.003 0.000 1.126 336 V CB 0.476 32.316 31.823 0.030 0.000 0.934 336 V HN 0.211 nan 8.190 nan 0.000 0.487 337 M N 4.229 123.796 119.600 -0.055 0.000 2.322 337 M HA 0.517 4.995 4.480 -0.004 0.000 0.286 337 M C -0.857 175.413 176.300 -0.049 0.000 1.111 337 M CA -0.153 55.120 55.300 -0.045 0.000 0.941 337 M CB 2.349 34.940 32.600 -0.016 0.000 1.671 337 M HN 0.839 nan 8.290 nan 0.000 0.470 338 S N 4.016 119.723 115.700 0.013 0.000 2.462 338 S HA 0.644 5.112 4.470 -0.004 0.000 0.294 338 S C -0.758 174.012 174.600 0.284 0.000 1.144 338 S CA -0.728 57.544 58.200 0.119 0.000 1.088 338 S CB 1.175 64.539 63.200 0.275 0.000 1.009 338 S HN 0.507 nan 8.310 nan 0.000 0.484 339 L N 3.587 124.896 121.223 0.142 0.000 2.416 339 L HA 0.517 4.855 4.340 -0.004 0.000 0.262 339 L C -2.262 174.578 176.870 -0.049 0.000 1.093 339 L CA -2.334 52.556 54.840 0.084 0.000 0.801 339 L CB -0.448 41.475 42.059 -0.227 0.000 1.191 339 L HN 0.335 nan 8.230 nan 0.000 0.459 340 P HA 0.108 nan 4.420 nan 0.000 0.261 340 P C -0.844 176.344 177.300 -0.186 0.000 1.183 340 P CA 0.251 63.207 63.100 -0.241 0.000 0.761 340 P CB 0.332 32.069 31.700 0.061 0.000 0.785 341 M N 4.895 124.306 119.600 -0.316 0.000 2.182 341 M HA 0.371 4.849 4.480 -0.004 0.000 0.266 341 M C -1.546 174.731 176.300 -0.038 0.000 0.989 341 M CA -0.212 54.999 55.300 -0.148 0.000 1.003 341 M CB 0.701 33.282 32.600 -0.032 0.000 1.812 341 M HN 0.545 nan 8.290 nan 0.000 0.472 342 H N 2.448 121.493 119.070 -0.043 0.000 2.981 342 H HA 0.636 5.190 4.556 -0.004 0.000 0.327 342 H C -2.984 172.301 175.328 -0.071 0.000 1.342 342 H CA -1.634 54.413 56.048 -0.001 0.000 1.123 342 H CB 0.099 29.899 29.762 0.062 0.000 1.851 342 H HN 0.255 nan 8.280 nan 0.000 0.531 343 P HA -0.061 nan 4.420 nan 0.000 0.225 343 P C -0.211 176.783 177.300 -0.510 0.000 1.148 343 P CA 1.329 64.196 63.100 -0.389 0.000 0.779 343 P CB 0.016 31.318 31.700 -0.664 0.000 0.780 344 Y N -2.100 118.309 120.300 0.182 0.000 2.636 344 Y HA 0.291 4.839 4.550 -0.003 0.000 0.260 344 Y C 0.645 176.593 175.900 0.081 0.000 1.177 344 Y CA -1.018 57.172 58.100 0.150 0.000 1.209 344 Y CB -0.062 38.512 38.460 0.189 0.000 1.166 344 Y HN -0.162 nan 8.280 nan 0.000 0.531 345 L N 3.164 124.284 121.223 -0.172 0.000 2.361 345 L HA 0.179 4.516 4.340 -0.004 0.000 0.278 345 L C 0.053 176.817 176.870 -0.176 0.000 1.113 345 L CA -0.525 54.139 54.840 -0.293 0.000 0.849 345 L CB -0.117 41.556 42.059 -0.644 0.000 1.155 345 L HN 0.258 nan 8.230 nan 0.000 0.452 346 D N 1.599 121.945 120.400 -0.089 0.000 2.387 346 D HA 0.188 4.826 4.640 -0.004 0.000 0.251 346 D C 0.884 177.103 176.300 -0.135 0.000 1.141 346 D CA -0.313 53.637 54.000 -0.084 0.000 0.987 346 D CB 0.535 41.319 40.800 -0.026 0.000 1.116 346 D HN 0.533 nan 8.370 nan 0.000 0.491 347 T N 0.037 114.519 114.554 -0.119 0.000 2.746 347 T HA -0.109 4.238 4.350 -0.004 0.000 0.267 347 T C 1.946 176.582 174.700 -0.106 0.000 1.039 347 T CA 1.646 63.666 62.100 -0.132 0.000 1.142 347 T CB -0.569 68.239 68.868 -0.100 0.000 0.866 347 T HN 0.589 nan 8.240 nan 0.000 0.444 348 A N 1.668 124.446 122.820 -0.070 0.000 1.892 348 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 348 A C 2.616 180.170 177.584 -0.050 0.000 1.188 348 A CA 2.254 54.263 52.037 -0.048 0.000 0.631 348 A CB -1.012 17.971 19.000 -0.028 0.000 0.822 348 A HN 0.469 nan 8.150 nan 0.000 0.447 349 S N -0.251 115.415 115.700 -0.058 0.000 2.368 349 S HA -0.105 4.363 4.470 -0.004 0.000 0.225 349 S C 1.811 176.361 174.600 -0.084 0.000 1.030 349 S CA 1.455 59.626 58.200 -0.049 0.000 0.999 349 S CB -0.525 62.652 63.200 -0.038 0.000 0.844 349 S HN 0.528 nan 8.310 nan 0.000 0.459 350 I N 1.660 122.125 120.570 -0.176 0.000 2.208 350 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 350 I C 2.602 178.642 176.117 -0.128 0.000 1.097 350 I CA 1.106 62.244 61.300 -0.271 0.000 1.363 350 I CB -0.343 37.377 38.000 -0.467 0.000 1.051 350 I HN 0.138 nan 8.210 nan 0.000 0.413 351 K N 0.527 120.870 120.400 -0.094 0.000 2.063 351 K HA -0.108 4.210 4.320 -0.004 0.000 0.208 351 K C 1.861 178.452 176.600 -0.014 0.000 1.048 351 K CA 1.423 57.683 56.287 -0.045 0.000 0.928 351 K CB -0.757 31.718 32.500 -0.041 0.000 0.713 351 K HN 0.395 nan 8.250 nan 0.000 0.442 352 I N 0.116 120.679 120.570 -0.011 0.000 2.179 352 I HA -0.222 3.946 4.170 -0.004 0.000 0.242 352 I C 2.230 178.364 176.117 0.030 0.000 1.088 352 I CA 1.509 62.815 61.300 0.010 0.000 1.357 352 I CB -0.393 37.614 38.000 0.011 0.000 1.051 352 I HN 0.137 nan 8.210 nan 0.000 0.409 353 I N 0.017 120.612 120.570 0.042 0.000 2.163 353 I HA -0.342 3.825 4.170 -0.004 0.000 0.243 353 I C 2.568 178.738 176.117 0.088 0.000 1.085 353 I CA 1.335 62.686 61.300 0.086 0.000 1.347 353 I CB -0.490 37.600 38.000 0.150 0.000 1.044 353 I HN 0.345 nan 8.210 nan 0.000 0.408 354 C N 0.612 119.964 119.300 0.087 0.000 2.450 354 C HA -0.007 4.451 4.460 -0.004 0.000 0.279 354 C C 3.161 178.180 174.990 0.049 0.000 1.335 354 C CA 0.602 59.667 59.018 0.079 0.000 1.749 354 C CB -1.249 26.538 27.740 0.078 0.000 1.963 354 C HN 0.585 nan 8.230 nan 0.000 0.501 355 A N 0.720 123.561 122.820 0.035 0.000 1.898 355 A HA 0.088 4.405 4.320 -0.004 0.000 0.216 355 A C 2.346 179.947 177.584 0.029 0.000 1.181 355 A CA 1.916 53.969 52.037 0.026 0.000 0.620 355 A CB -0.780 18.231 19.000 0.018 0.000 0.819 355 A HN 0.554 nan 8.150 nan 0.000 0.442 356 A N -0.670 122.171 122.820 0.034 0.000 2.015 356 A HA 0.100 4.417 4.320 -0.004 0.000 0.219 356 A C 2.037 179.642 177.584 0.034 0.000 1.163 356 A CA 1.201 53.258 52.037 0.033 0.000 0.646 356 A CB -0.465 18.558 19.000 0.038 0.000 0.806 356 A HN 0.452 nan 8.150 nan 0.000 0.448 357 L N -1.047 120.200 121.223 0.040 0.000 2.291 357 L HA -0.000 4.337 4.340 -0.004 0.000 0.214 357 L C 1.666 178.556 176.870 0.032 0.000 1.120 357 L CA 0.952 55.815 54.840 0.038 0.000 0.799 357 L CB -0.165 41.922 42.059 0.046 0.000 0.925 357 L HN 0.392 nan 8.230 nan 0.000 0.446 358 T N 0.000 114.572 114.554 0.031 0.000 3.816 358 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 358 T CA 0.000 62.115 62.100 0.026 0.000 1.349 358 T CB 0.000 68.884 68.868 0.026 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658