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 3mz8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFNSESTRR KKKQKEIVDL HNSLRRRVSP TASNMLKMEW YPEAASNAER DATA SEQUENCE WANTcSLNHS PDNLRVLEGI QcGESIYMSS NARTWTEIIH LWHDEYKNFV DATA SEQUENCE YGVGANPPGS VTGHYTQIVW YQTYRAGcAV SYcPSSAWSY FYVcQYcPSG DATA SEQUENCE NFQGKTATPY KLGPPcGDcP SAcDNGLcTN PcTIYNKLTN cDSLLKQSSc DATA SEQUENCE QDDWIKSNcP AScFcRNKII 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.067 176.094 -0.044 0.000 1.182 2 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 2 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 3 D N 3.043 123.427 120.400 -0.027 0.000 2.732 3 D HA 0.415 5.055 4.640 0.000 0.000 0.292 3 D C 0.893 177.220 176.300 0.045 0.000 1.135 3 D CA -0.808 53.192 54.000 -0.000 0.000 1.071 3 D CB 0.881 41.698 40.800 0.028 0.000 1.457 3 D HN 0.251 nan 8.370 nan 0.000 0.547 4 F N 1.030 120.974 119.950 -0.010 0.000 2.065 4 F HA -0.224 4.304 4.527 0.000 0.000 0.298 4 F C 1.860 177.690 175.800 0.050 0.000 1.112 4 F CA 2.420 60.464 58.000 0.073 0.000 1.212 4 F CB -0.480 38.592 39.000 0.119 0.000 0.975 4 F HN 0.495 nan 8.300 nan 0.000 0.476 5 N N 0.307 118.917 118.700 -0.150 0.000 2.061 5 N HA -0.240 4.500 4.740 0.000 0.000 0.193 5 N C 1.939 177.343 175.510 -0.176 0.000 1.030 5 N CA 2.199 55.108 53.050 -0.235 0.000 0.856 5 N CB -0.414 38.044 38.487 -0.047 0.000 1.023 5 N HN 0.505 nan 8.380 nan 0.000 0.424 6 S N -0.298 115.350 115.700 -0.087 0.000 2.469 6 S HA -0.022 4.448 4.470 0.000 0.000 0.238 6 S C 1.110 175.703 174.600 -0.012 0.000 0.998 6 S CA 0.718 58.891 58.200 -0.044 0.000 0.957 6 S CB 0.025 63.213 63.200 -0.020 0.000 0.764 6 S HN 0.294 nan 8.310 nan 0.000 0.514 7 E N 1.562 121.749 120.200 -0.021 0.000 2.476 7 E HA 0.248 4.598 4.350 0.000 0.000 0.196 7 E C 0.315 177.034 176.600 0.200 0.000 1.029 7 E CA -0.044 56.445 56.400 0.148 0.000 0.896 7 E CB 0.265 30.030 29.700 0.108 0.000 1.012 7 E HN 0.495 nan 8.360 nan 0.000 0.475 8 S N 1.507 117.176 115.700 -0.053 0.000 2.563 8 S HA -0.034 4.436 4.470 0.000 0.000 0.294 8 S C 1.378 175.988 174.600 0.017 0.000 1.279 8 S CA 0.450 58.607 58.200 -0.072 0.000 1.069 8 S CB 0.486 63.590 63.200 -0.160 0.000 0.828 8 S HN 0.308 nan 8.310 nan 0.000 0.497 9 T N 3.465 118.055 114.554 0.061 0.000 3.148 9 T HA 0.161 4.511 4.350 0.000 0.000 0.253 9 T C 1.548 176.161 174.700 -0.144 0.000 1.134 9 T CA -0.151 61.912 62.100 -0.061 0.000 1.051 9 T CB -0.081 68.843 68.868 0.094 0.000 0.959 9 T HN 0.551 nan 8.240 nan 0.000 0.525 10 R N 1.222 121.671 120.500 -0.084 0.000 2.148 10 R HA 0.167 4.507 4.340 0.000 0.000 0.223 10 R C 0.855 177.060 176.300 -0.159 0.000 1.088 10 R CA 0.425 56.470 56.100 -0.092 0.000 0.985 10 R CB -0.185 30.086 30.300 -0.049 0.000 0.880 10 R HN 0.488 nan 8.270 nan 0.000 0.451 11 R N 1.321 121.718 120.500 -0.171 0.000 2.438 11 R HA 0.081 4.422 4.340 0.000 0.000 0.287 11 R C 1.326 177.466 176.300 -0.267 0.000 1.077 11 R CA -0.315 55.679 56.100 -0.177 0.000 1.034 11 R CB 0.715 30.937 30.300 -0.129 0.000 0.993 11 R HN -0.179 nan 8.270 nan 0.000 0.459 12 K N 2.544 122.806 120.400 -0.230 0.000 2.097 12 K HA -0.208 4.112 4.320 0.000 0.000 0.206 12 K C 1.650 178.107 176.600 -0.239 0.000 1.049 12 K CA 1.509 57.638 56.287 -0.263 0.000 0.933 12 K CB -0.024 32.373 32.500 -0.173 0.000 0.717 12 K HN 0.463 nan 8.250 nan 0.000 0.442 13 K N 1.068 121.367 120.400 -0.168 0.000 2.103 13 K HA -0.204 4.116 4.320 0.000 0.000 0.207 13 K C 2.028 178.543 176.600 -0.142 0.000 1.048 13 K CA 1.578 57.789 56.287 -0.126 0.000 0.930 13 K CB 0.040 32.489 32.500 -0.084 0.000 0.716 13 K HN -0.181 nan 8.250 nan 0.000 0.444 14 K N 0.887 121.177 120.400 -0.184 0.000 2.116 14 K HA -0.055 4.265 4.320 0.000 0.000 0.203 14 K C 1.982 178.386 176.600 -0.328 0.000 1.052 14 K CA 1.371 57.544 56.287 -0.191 0.000 0.952 14 K CB 0.085 32.486 32.500 -0.165 0.000 0.729 14 K HN 0.252 nan 8.250 nan 0.000 0.446 15 Q N -0.073 119.398 119.800 -0.549 0.000 2.124 15 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 15 Q C 1.958 177.768 176.000 -0.315 0.000 0.977 15 Q CA 1.483 56.787 55.803 -0.831 0.000 0.850 15 Q CB -0.147 27.739 28.738 -1.421 0.000 0.901 15 Q HN 0.218 nan 8.270 nan 0.000 0.429 16 K N 1.261 121.525 120.400 -0.226 0.000 2.025 16 K HA -0.206 4.114 4.320 0.000 0.000 0.207 16 K C 2.051 178.630 176.600 -0.035 0.000 1.049 16 K CA 1.269 57.501 56.287 -0.092 0.000 0.933 16 K CB 0.034 32.484 32.500 -0.083 0.000 0.714 16 K HN 0.161 nan 8.250 nan 0.000 0.438 17 E N 0.674 120.845 120.200 -0.048 0.000 2.070 17 E HA -0.226 4.124 4.350 0.000 0.000 0.197 17 E C 1.986 178.614 176.600 0.047 0.000 1.004 17 E CA 1.609 58.011 56.400 0.004 0.000 0.805 17 E CB -0.090 29.615 29.700 0.009 0.000 0.744 17 E HN 0.364 nan 8.360 nan 0.000 0.451 18 I N 0.296 120.881 120.570 0.024 0.000 2.202 18 I HA -0.238 3.932 4.170 0.000 0.000 0.242 18 I C 2.412 178.664 176.117 0.225 0.000 1.091 18 I CA 0.688 62.060 61.300 0.119 0.000 1.368 18 I CB -0.122 37.882 38.000 0.008 0.000 1.058 18 I HN 0.079 nan 8.210 nan 0.000 0.410 19 V N 0.594 120.601 119.914 0.154 0.000 2.379 19 V HA -0.246 3.874 4.120 0.000 0.000 0.245 19 V C 2.048 178.230 176.094 0.147 0.000 1.044 19 V CA 1.777 64.168 62.300 0.151 0.000 1.036 19 V CB -0.614 31.294 31.823 0.143 0.000 0.664 19 V HN 0.380 nan 8.190 nan 0.000 0.453 20 D N 0.021 120.482 120.400 0.101 0.000 2.117 20 D HA -0.145 4.495 4.640 0.000 0.000 0.197 20 D C 1.998 178.346 176.300 0.080 0.000 0.987 20 D CA 1.173 55.220 54.000 0.077 0.000 0.829 20 D CB -0.226 40.601 40.800 0.046 0.000 0.961 20 D HN 0.338 nan 8.370 nan 0.000 0.460 21 L N 0.658 121.931 121.223 0.083 0.000 2.046 21 L HA -0.154 4.186 4.340 0.000 0.000 0.208 21 L C 2.011 178.887 176.870 0.009 0.000 1.077 21 L CA 1.907 56.759 54.840 0.019 0.000 0.747 21 L CB -0.888 41.162 42.059 -0.016 0.000 0.896 21 L HN 0.008 nan 8.230 nan 0.000 0.432 22 H N -0.228 118.871 119.070 0.048 0.000 2.319 22 H HA -0.118 4.438 4.556 0.001 0.000 0.299 22 H C 2.177 177.545 175.328 0.066 0.000 1.092 22 H CA 2.083 58.186 56.048 0.092 0.000 1.302 22 H CB -0.111 29.745 29.762 0.158 0.000 1.373 22 H HN 0.386 nan 8.280 nan 0.000 0.497 23 N N -0.460 118.353 118.700 0.188 0.000 2.120 23 N HA -0.150 4.590 4.740 0.000 0.000 0.188 23 N C 2.124 177.667 175.510 0.055 0.000 1.024 23 N CA 1.251 54.368 53.050 0.113 0.000 0.852 23 N CB -0.505 38.039 38.487 0.095 0.000 1.003 23 N HN 0.210 nan 8.380 nan 0.000 0.424 24 S N 0.660 116.379 115.700 0.033 0.000 2.383 24 S HA 0.024 4.494 4.470 0.000 0.000 0.229 24 S C 2.013 176.596 174.600 -0.028 0.000 1.030 24 S CA 0.652 58.853 58.200 0.002 0.000 1.002 24 S CB -0.121 63.077 63.200 -0.003 0.000 0.829 24 S HN 0.219 nan 8.310 nan 0.000 0.467 25 L N 0.361 121.545 121.223 -0.066 0.000 2.109 25 L HA 0.024 4.364 4.340 0.000 0.000 0.207 25 L C 2.773 179.641 176.870 -0.004 0.000 1.086 25 L CA 1.079 55.845 54.840 -0.123 0.000 0.760 25 L CB -0.395 41.490 42.059 -0.291 0.000 0.910 25 L HN 0.222 nan 8.230 nan 0.000 0.437 26 R N -0.321 120.197 120.500 0.029 0.000 2.148 26 R HA -0.091 4.249 4.340 0.000 0.000 0.227 26 R C 2.345 178.634 176.300 -0.019 0.000 1.103 26 R CA 0.905 57.023 56.100 0.030 0.000 0.983 26 R CB -0.139 30.199 30.300 0.064 0.000 0.874 26 R HN 0.308 nan 8.270 nan 0.000 0.451 27 R N 0.090 120.584 120.500 -0.010 0.000 2.119 27 R HA 0.036 4.376 4.340 0.000 0.000 0.222 27 R C 1.201 177.484 176.300 -0.029 0.000 1.088 27 R CA 0.803 56.889 56.100 -0.022 0.000 0.984 27 R CB 0.162 30.457 30.300 -0.007 0.000 0.884 27 R HN 0.092 nan 8.270 nan 0.000 0.447 28 R N 1.143 121.633 120.500 -0.016 0.000 2.568 28 R HA 0.103 4.443 4.340 0.000 0.000 0.288 28 R C 0.190 176.496 176.300 0.011 0.000 1.077 28 R CA -0.205 55.890 56.100 -0.008 0.000 1.102 28 R CB 0.510 30.806 30.300 -0.007 0.000 1.278 28 R HN 0.011 nan 8.270 nan 0.000 0.560 29 V N -2.116 117.800 119.914 0.003 0.000 3.051 29 V HA 0.382 4.502 4.120 0.000 0.000 0.306 29 V C 0.242 176.366 176.094 0.049 0.000 1.083 29 V CA -0.503 61.831 62.300 0.057 0.000 1.104 29 V CB 1.746 33.555 31.823 -0.022 0.000 1.027 29 V HN 0.038 nan 8.190 nan 0.000 0.483 30 S N 3.045 118.830 115.700 0.143 0.000 2.614 30 S HA 0.644 5.114 4.470 0.000 0.000 0.275 30 S C -2.266 172.465 174.600 0.217 0.000 1.161 30 S CA -0.890 57.383 58.200 0.122 0.000 0.969 30 S CB 1.452 64.694 63.200 0.070 0.000 1.059 30 S HN 1.103 nan 8.310 nan 0.000 0.482 31 P HA 0.213 nan 4.420 nan 0.000 0.271 31 P C 0.011 177.350 177.300 0.064 0.000 1.244 31 P CA -0.260 62.867 63.100 0.044 0.000 0.793 31 P CB -0.082 31.563 31.700 -0.091 0.000 0.984 32 T N -2.354 112.190 114.554 -0.016 0.000 2.856 32 T HA 0.480 4.830 4.350 0.000 0.000 0.306 32 T C 0.155 174.786 174.700 -0.115 0.000 1.062 32 T CA -0.631 61.421 62.100 -0.080 0.000 1.083 32 T CB 0.263 69.094 68.868 -0.062 0.000 0.984 32 T HN 0.635 nan 8.240 nan 0.000 0.542 33 A N 1.117 123.788 122.820 -0.249 0.000 2.350 33 A HA 0.638 4.958 4.320 0.000 0.000 0.324 33 A C 0.931 178.448 177.584 -0.112 0.000 1.118 33 A CA -0.433 51.458 52.037 -0.244 0.000 0.783 33 A CB 1.446 20.071 19.000 -0.626 0.000 1.236 33 A HN 1.163 nan 8.150 nan 0.000 0.457 34 S N 0.486 116.157 115.700 -0.048 0.000 2.540 34 S HA 0.032 4.502 4.470 0.000 0.000 0.218 34 S C 0.366 174.956 174.600 -0.017 0.000 0.977 34 S CA 0.396 58.575 58.200 -0.035 0.000 0.918 34 S CB -0.212 62.972 63.200 -0.028 0.000 0.806 34 S HN 0.863 nan 8.310 nan 0.000 0.496 35 N N 0.396 119.094 118.700 -0.002 0.000 2.466 35 N HA 0.266 5.006 4.740 0.000 0.000 0.272 35 N C -0.620 174.979 175.510 0.148 0.000 1.455 35 N CA -0.416 52.673 53.050 0.065 0.000 0.875 35 N CB -0.207 38.316 38.487 0.060 0.000 1.372 35 N HN 0.288 nan 8.380 nan 0.000 0.492 36 M N 1.686 121.322 119.600 0.059 0.000 2.220 36 M HA 0.326 4.807 4.480 0.000 0.000 0.343 36 M C -0.697 175.645 176.300 0.070 0.000 1.470 36 M CA -0.298 55.042 55.300 0.067 0.000 1.161 36 M CB 0.166 32.741 32.600 -0.041 0.000 1.737 36 M HN 0.146 nan 8.290 nan 0.000 0.464 37 L N 4.335 125.614 121.223 0.095 0.000 2.439 37 L HA 0.262 4.602 4.340 0.000 0.000 0.269 37 L C 0.510 177.438 176.870 0.096 0.000 1.179 37 L CA -0.258 54.629 54.840 0.078 0.000 0.828 37 L CB 0.529 42.637 42.059 0.081 0.000 1.106 37 L HN 0.611 nan 8.230 nan 0.000 0.467 38 K N 2.814 123.266 120.400 0.086 0.000 2.218 38 K HA 0.396 4.717 4.320 0.000 0.000 0.276 38 K C -0.667 176.016 176.600 0.139 0.000 1.022 38 K CA -0.401 55.943 56.287 0.095 0.000 0.946 38 K CB 0.839 33.380 32.500 0.069 0.000 1.000 38 K HN 0.494 nan 8.250 nan 0.000 0.468 39 M N 2.942 122.619 119.600 0.129 0.000 2.528 39 M HA 0.240 4.721 4.480 0.000 0.000 0.318 39 M C -0.451 175.907 176.300 0.097 0.000 1.195 39 M CA -0.384 54.984 55.300 0.114 0.000 1.000 39 M CB 1.797 34.450 32.600 0.089 0.000 1.615 39 M HN 0.663 nan 8.290 nan 0.000 0.469 40 E N 0.500 120.740 120.200 0.067 0.000 2.393 40 E HA 0.301 4.651 4.350 0.000 0.000 0.273 40 E C -1.666 174.988 176.600 0.090 0.000 0.918 40 E CA -1.002 55.458 56.400 0.099 0.000 0.773 40 E CB 1.612 31.381 29.700 0.114 0.000 1.275 40 E HN 0.714 nan 8.360 nan 0.000 0.451 41 W N 2.877 124.156 121.300 -0.035 0.000 2.253 41 W HA 0.171 4.831 4.660 -0.000 0.000 0.322 41 W C -1.479 175.059 176.519 0.033 0.000 1.342 41 W CA -0.219 57.096 57.345 -0.049 0.000 1.218 41 W CB 0.858 30.278 29.460 -0.067 0.000 1.205 41 W HN 0.606 nan 8.180 nan 0.000 0.551 42 Y N 9.714 129.638 120.300 -0.628 0.000 2.478 42 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 42 Y C -1.752 173.877 175.900 -0.452 0.000 0.967 42 Y CA -3.316 54.532 58.100 -0.420 0.000 1.255 42 Y CB 0.778 38.987 38.460 -0.418 0.000 1.103 42 Y HN 0.221 nan 8.280 nan 0.000 0.497 43 P HA -0.223 nan 4.420 nan 0.000 0.218 43 P C 0.918 177.965 177.300 -0.423 0.000 1.152 43 P CA 1.920 64.919 63.100 -0.170 0.000 0.857 43 P CB 0.592 32.280 31.700 -0.021 0.000 0.787 44 E N -0.826 118.846 120.200 -0.880 0.000 2.047 44 E HA -0.092 4.258 4.350 0.000 0.000 0.191 44 E C 2.170 178.399 176.600 -0.618 0.000 0.987 44 E CA 1.430 57.360 56.400 -0.783 0.000 0.799 44 E CB -1.182 27.922 29.700 -0.993 0.000 0.752 44 E HN 0.119 nan 8.360 nan 0.000 0.449 45 A N 0.992 123.354 122.820 -0.763 0.000 1.902 45 A HA -0.121 4.200 4.320 0.000 0.000 0.217 45 A C 2.369 179.739 177.584 -0.357 0.000 1.181 45 A CA 1.933 53.737 52.037 -0.390 0.000 0.623 45 A CB -0.908 17.925 19.000 -0.279 0.000 0.818 45 A HN 0.281 nan 8.150 nan 0.000 0.443 46 A N -0.696 121.852 122.820 -0.453 0.000 1.908 46 A HA -0.107 4.213 4.320 0.000 0.000 0.218 46 A C 2.463 179.999 177.584 -0.080 0.000 1.181 46 A CA 2.209 54.089 52.037 -0.261 0.000 0.627 46 A CB -0.841 18.116 19.000 -0.072 0.000 0.818 46 A HN 0.450 nan 8.150 nan 0.000 0.445 47 S N -0.522 115.117 115.700 -0.102 0.000 2.371 47 S HA -0.123 4.347 4.470 0.000 0.000 0.224 47 S C 2.031 176.618 174.600 -0.021 0.000 1.029 47 S CA 0.954 59.129 58.200 -0.041 0.000 0.978 47 S CB -0.446 62.717 63.200 -0.062 0.000 0.833 47 S HN 0.739 nan 8.310 nan 0.000 0.466 48 N N 1.186 119.850 118.700 -0.061 0.000 2.106 48 N HA -0.101 4.639 4.740 0.000 0.000 0.188 48 N C 1.910 177.452 175.510 0.054 0.000 1.029 48 N CA 1.184 54.227 53.050 -0.011 0.000 0.848 48 N CB -0.196 38.258 38.487 -0.055 0.000 1.007 48 N HN 0.369 nan 8.380 nan 0.000 0.423 49 A N 1.306 124.135 122.820 0.015 0.000 1.908 49 A HA -0.202 4.119 4.320 0.000 0.000 0.218 49 A C 2.043 179.704 177.584 0.129 0.000 1.181 49 A CA 1.576 53.658 52.037 0.075 0.000 0.627 49 A CB -0.737 18.266 19.000 0.004 0.000 0.818 49 A HN 0.563 nan 8.150 nan 0.000 0.445 50 E N -0.280 119.978 120.200 0.097 0.000 2.058 50 E HA -0.243 4.107 4.350 0.000 0.000 0.194 50 E C 2.289 178.959 176.600 0.116 0.000 0.997 50 E CA 1.200 57.667 56.400 0.113 0.000 0.801 50 E CB -0.161 29.598 29.700 0.099 0.000 0.746 50 E HN 0.589 nan 8.360 nan 0.000 0.450 51 R N -0.045 120.526 120.500 0.119 0.000 2.094 51 R HA -0.179 4.161 4.340 0.000 0.000 0.239 51 R C 2.330 178.733 176.300 0.172 0.000 1.137 51 R CA 1.832 58.009 56.100 0.128 0.000 0.943 51 R CB -0.653 29.726 30.300 0.131 0.000 0.850 51 R HN 0.519 nan 8.270 nan 0.000 0.433 52 W N 1.067 122.396 121.300 0.049 0.000 2.363 52 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 52 W C 1.864 178.462 176.519 0.131 0.000 1.212 52 W CA 1.351 58.747 57.345 0.085 0.000 1.260 52 W CB -0.086 29.414 29.460 0.067 0.000 1.131 52 W HN 0.160 nan 8.180 nan 0.000 0.530 53 A N 0.890 123.739 122.820 0.049 0.000 1.972 53 A HA -0.236 4.084 4.320 0.000 0.000 0.219 53 A C 1.557 179.185 177.584 0.074 0.000 1.169 53 A CA 1.686 53.692 52.037 -0.052 0.000 0.635 53 A CB -0.950 18.037 19.000 -0.021 0.000 0.810 53 A HN 0.341 nan 8.150 nan 0.000 0.446 54 N N -0.183 118.529 118.700 0.021 0.000 2.461 54 N HA -0.071 4.669 4.740 0.000 0.000 0.188 54 N C 1.618 177.075 175.510 -0.088 0.000 1.134 54 N CA 1.424 54.474 53.050 -0.001 0.000 0.878 54 N CB -0.277 38.224 38.487 0.024 0.000 0.972 54 N HN 0.744 nan 8.380 nan 0.000 0.456 55 T N -2.982 111.443 114.554 -0.215 0.000 2.985 55 T HA -0.039 4.311 4.350 0.000 0.000 0.266 55 T C 1.308 175.827 174.700 -0.301 0.000 1.076 55 T CA 0.447 62.346 62.100 -0.335 0.000 1.135 55 T CB -0.357 68.073 68.868 -0.729 0.000 0.890 55 T HN 0.244 nan 8.240 nan 0.000 0.480 56 c N 1.992 120.454 118.600 -0.231 0.000 4.417 56 c HA -0.189 4.381 4.570 0.000 0.000 0.284 56 c C 2.285 176.096 174.090 -0.466 0.000 1.379 56 c CA 0.592 56.764 56.329 -0.263 0.000 1.918 56 c CB -3.188 39.191 42.510 -0.217 0.000 1.280 56 c HN 0.891 nan 8.230 nan 0.000 0.783 57 S N -0.536 114.845 115.700 -0.531 0.000 2.402 57 S HA 0.049 4.519 4.470 0.000 0.000 0.229 57 S C 0.857 175.148 174.600 -0.514 0.000 1.021 57 S CA 1.300 59.248 58.200 -0.421 0.000 0.974 57 S CB -0.173 62.859 63.200 -0.281 0.000 0.800 57 S HN 1.126 nan 8.310 nan 0.000 0.484 58 L N 1.170 121.716 121.223 -1.129 0.000 3.608 58 L HA -0.119 4.221 4.340 0.000 0.000 0.422 58 L C -0.093 176.597 176.870 -0.299 0.000 1.260 58 L CA 0.972 55.176 54.840 -1.060 0.000 0.889 58 L CB -2.752 38.938 42.059 -0.615 0.000 1.821 58 L HN 0.742 nan 8.230 nan 0.000 0.884 59 N N -2.064 116.664 118.700 0.048 0.000 2.823 59 N HA 0.306 5.046 4.740 0.000 0.000 0.251 59 N C -0.642 175.198 175.510 0.550 0.000 1.392 59 N CA -0.971 52.234 53.050 0.258 0.000 0.864 59 N CB 1.159 39.770 38.487 0.207 0.000 1.481 59 N HN 0.167 nan 8.380 nan 0.000 0.508 60 H N 0.495 119.780 119.070 0.357 0.000 2.707 60 H HA 0.117 4.673 4.556 0.000 0.000 0.359 60 H C 0.093 175.363 175.328 -0.097 0.000 1.113 60 H CA 0.321 56.470 56.048 0.168 0.000 1.422 60 H CB 1.045 30.839 29.762 0.053 0.000 1.443 60 H HN 0.538 nan 8.280 nan 0.000 0.591 61 S N 3.628 118.984 115.700 -0.573 0.000 2.632 61 S HA 0.371 4.842 4.470 0.000 0.000 0.267 61 S C -2.537 171.762 174.600 -0.503 0.000 1.276 61 S CA -1.441 55.992 58.200 -1.279 0.000 0.998 61 S CB 1.313 63.370 63.200 -1.905 0.000 0.953 61 S HN 0.341 nan 8.310 nan 0.000 0.547 62 P HA 0.293 nan 4.420 nan 0.000 0.274 62 P C -0.000 177.185 177.300 -0.192 0.000 1.231 62 P CA -0.325 62.659 63.100 -0.193 0.000 0.790 62 P CB 0.381 32.014 31.700 -0.113 0.000 0.951 63 D N 1.065 121.378 120.400 -0.145 0.000 2.123 63 D HA -0.181 4.459 4.640 0.000 0.000 0.196 63 D C 1.303 177.540 176.300 -0.106 0.000 0.992 63 D CA 1.678 55.599 54.000 -0.131 0.000 0.833 63 D CB -0.773 39.963 40.800 -0.107 0.000 0.954 63 D HN 0.556 nan 8.370 nan 0.000 0.455 64 N N -0.095 118.555 118.700 -0.083 0.000 2.573 64 N HA -0.107 4.634 4.740 0.000 0.000 0.187 64 N C 1.141 176.617 175.510 -0.056 0.000 1.107 64 N CA 0.426 53.442 53.050 -0.056 0.000 0.918 64 N CB -0.106 38.360 38.487 -0.035 0.000 0.966 64 N HN 0.078 nan 8.380 nan 0.000 0.448 65 L N 0.311 121.480 121.223 -0.090 0.000 2.592 65 L HA 0.193 4.533 4.340 0.000 0.000 0.227 65 L C 0.402 177.222 176.870 -0.084 0.000 1.127 65 L CA 0.465 55.258 54.840 -0.078 0.000 0.884 65 L CB -0.544 41.441 42.059 -0.123 0.000 1.065 65 L HN 0.486 nan 8.230 nan 0.000 0.457 66 R N -1.289 119.153 120.500 -0.096 0.000 2.718 66 R HA 0.361 4.702 4.340 0.000 0.000 0.307 66 R C -1.102 175.156 176.300 -0.069 0.000 1.244 66 R CA -0.212 55.837 56.100 -0.085 0.000 1.348 66 R CB -0.122 30.110 30.300 -0.113 0.000 1.304 66 R HN -0.140 nan 8.270 nan 0.000 0.663 67 V N 3.202 123.086 119.914 -0.050 0.000 2.294 67 V HA 0.332 4.452 4.120 0.000 0.000 0.272 67 V C -0.103 175.980 176.094 -0.018 0.000 1.027 67 V CA -0.492 61.784 62.300 -0.039 0.000 0.823 67 V CB 1.203 33.008 31.823 -0.031 0.000 1.030 67 V HN 0.429 nan 8.190 nan 0.000 0.457 68 L N 4.390 125.611 121.223 -0.004 0.000 2.289 68 L HA 0.513 4.853 4.340 0.000 0.000 0.285 68 L C 0.884 177.792 176.870 0.063 0.000 1.049 68 L CA -0.523 54.336 54.840 0.032 0.000 0.804 68 L CB 0.860 42.962 42.059 0.071 0.000 1.195 68 L HN 0.637 nan 8.230 nan 0.000 0.428 69 E N 2.527 122.763 120.200 0.059 0.000 2.403 69 E HA -0.289 4.061 4.350 0.000 0.000 0.241 69 E C 1.050 177.682 176.600 0.054 0.000 1.201 69 E CA 0.516 56.957 56.400 0.069 0.000 0.721 69 E CB -1.164 28.607 29.700 0.118 0.000 1.245 69 E HN 1.175 nan 8.360 nan 0.000 0.392 70 G N -0.498 108.322 108.800 0.033 0.000 2.162 70 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 70 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 70 G C 0.141 175.047 174.900 0.010 0.000 0.976 70 G CA 0.331 45.447 45.100 0.025 0.000 0.655 70 G HN 0.332 nan 8.290 nan 0.000 0.533 71 I N 0.499 121.062 120.570 -0.012 0.000 2.389 71 I HA 0.397 4.567 4.170 0.000 0.000 0.288 71 I C 0.408 176.460 176.117 -0.108 0.000 0.999 71 I CA -1.532 59.717 61.300 -0.084 0.000 1.129 71 I CB 1.465 39.391 38.000 -0.123 0.000 1.288 71 I HN 0.144 nan 8.210 nan 0.000 0.444 72 Q N 4.534 124.253 119.800 -0.135 0.000 2.289 72 Q HA 0.185 4.525 4.340 0.000 0.000 0.273 72 Q C -0.971 174.936 176.000 -0.155 0.000 1.029 72 Q CA 0.421 56.150 55.803 -0.124 0.000 0.896 72 Q CB 0.633 29.303 28.738 -0.113 0.000 1.182 72 Q HN 0.708 nan 8.270 nan 0.000 0.385 73 c N 3.119 121.645 118.600 -0.123 0.000 2.470 73 c HA 0.949 5.519 4.570 0.000 0.000 0.341 73 c C 0.826 174.849 174.090 -0.113 0.000 1.190 73 c CA -0.376 55.883 56.329 -0.117 0.000 1.904 73 c CB 1.219 43.682 42.510 -0.078 0.000 2.354 73 c HN 0.991 nan 8.230 nan 0.000 0.509 74 G N 0.093 108.845 108.800 -0.080 0.000 2.557 74 G HA2 0.664 4.624 3.960 0.000 0.000 0.302 74 G HA3 0.664 4.624 3.960 0.000 0.000 0.302 74 G C -1.274 173.654 174.900 0.046 0.000 1.311 74 G CA -0.099 44.952 45.100 -0.082 0.000 1.030 74 G HN 0.865 nan 8.290 nan 0.000 0.509 75 E N -1.484 118.753 120.200 0.061 0.000 2.375 75 E HA 0.510 4.860 4.350 0.000 0.000 0.280 75 E C -1.678 175.086 176.600 0.274 0.000 0.972 75 E CA -0.624 55.884 56.400 0.180 0.000 0.782 75 E CB 1.729 31.504 29.700 0.125 0.000 1.229 75 E HN 0.360 nan 8.360 nan 0.000 0.439 76 S N 3.023 118.839 115.700 0.194 0.000 2.538 76 S HA 0.602 5.072 4.470 0.000 0.000 0.288 76 S C -0.555 174.009 174.600 -0.060 0.000 1.108 76 S CA -0.707 57.433 58.200 -0.100 0.000 0.971 76 S CB 0.808 63.492 63.200 -0.859 0.000 1.041 76 S HN 0.483 nan 8.310 nan 0.000 0.483 77 I N 0.161 120.741 120.570 0.017 0.000 2.957 77 I HA 0.806 4.976 4.170 0.000 0.000 0.310 77 I C -1.625 174.916 176.117 0.707 0.000 1.063 77 I CA -1.054 60.455 61.300 0.349 0.000 1.033 77 I CB 1.894 40.013 38.000 0.197 0.000 1.230 77 I HN 0.621 nan 8.210 nan 0.000 0.447 78 Y N 2.913 123.598 120.300 0.641 0.000 2.482 78 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 78 Y C -1.564 174.704 175.900 0.613 0.000 1.091 78 Y CA -0.840 57.586 58.100 0.543 0.000 1.027 78 Y CB 2.328 40.967 38.460 0.298 0.000 1.306 78 Y HN 0.622 nan 8.280 nan 0.000 0.446 79 M N 3.800 123.433 119.600 0.056 0.000 2.321 79 M HA 0.617 5.097 4.480 0.000 0.000 0.315 79 M C -0.768 175.708 176.300 0.293 0.000 1.052 79 M CA -0.281 55.258 55.300 0.398 0.000 0.936 79 M CB 2.126 34.977 32.600 0.418 0.000 1.639 79 M HN 0.419 nan 8.290 nan 0.000 0.433 80 S N -0.183 115.688 115.700 0.285 0.000 2.549 80 S HA 0.514 4.984 4.470 0.000 0.000 0.280 80 S C 0.534 174.931 174.600 -0.338 0.000 1.109 80 S CA -0.509 57.611 58.200 -0.132 0.000 0.905 80 S CB 1.755 65.064 63.200 0.181 0.000 1.081 80 S HN 0.736 nan 8.310 nan 0.000 0.477 81 S N 2.421 117.613 115.700 -0.846 0.000 2.481 81 S HA 0.107 4.577 4.470 0.000 0.000 0.231 81 S C 0.431 175.010 174.600 -0.035 0.000 0.996 81 S CA 0.513 58.373 58.200 -0.567 0.000 0.942 81 S CB -0.544 62.159 63.200 -0.829 0.000 0.768 81 S HN 0.789 nan 8.310 nan 0.000 0.520 82 N N 0.249 118.934 118.700 -0.025 0.000 2.357 82 N HA 0.481 5.221 4.740 0.000 0.000 0.284 82 N C -1.072 174.212 175.510 -0.376 0.000 1.236 82 N CA -0.584 52.440 53.050 -0.043 0.000 0.774 82 N CB 1.450 39.883 38.487 -0.090 0.000 1.534 82 N HN 0.079 nan 8.380 nan 0.000 0.478 83 A N 1.116 123.412 122.820 -0.874 0.000 2.565 83 A HA 0.204 4.525 4.320 0.000 0.000 0.237 83 A C 0.197 177.575 177.584 -0.343 0.000 1.053 83 A CA 0.193 51.682 52.037 -0.914 0.000 0.755 83 A CB -0.005 18.590 19.000 -0.675 0.000 0.980 83 A HN 0.547 nan 8.150 nan 0.000 0.506 84 R N 0.657 121.045 120.500 -0.186 0.000 2.854 84 R HA 0.574 4.914 4.340 0.000 0.000 0.271 84 R C -0.019 176.133 176.300 -0.246 0.000 0.994 84 R CA -0.228 55.722 56.100 -0.250 0.000 0.945 84 R CB 1.597 31.635 30.300 -0.437 0.000 1.194 84 R HN 0.873 nan 8.270 nan 0.000 0.476 85 T N -2.910 111.502 114.554 -0.236 0.000 2.899 85 T HA 0.188 4.538 4.350 0.000 0.000 0.284 85 T C 0.989 175.546 174.700 -0.238 0.000 1.004 85 T CA -0.617 61.394 62.100 -0.148 0.000 1.043 85 T CB 0.816 69.652 68.868 -0.054 0.000 1.013 85 T HN 0.623 nan 8.240 nan 0.000 0.518 86 W N 1.036 122.295 121.300 -0.069 0.000 2.374 86 W HA -0.043 4.618 4.660 0.001 0.000 0.288 86 W C 2.815 179.238 176.519 -0.161 0.000 1.218 86 W CA 1.168 58.454 57.345 -0.099 0.000 1.245 86 W CB -0.708 28.770 29.460 0.030 0.000 1.126 86 W HN 0.740 nan 8.180 nan 0.000 0.545 87 T N 0.224 114.842 114.554 0.107 0.000 2.708 87 T HA -0.209 4.141 4.350 0.000 0.000 0.266 87 T C 1.388 176.096 174.700 0.014 0.000 1.037 87 T CA 1.806 63.946 62.100 0.067 0.000 1.146 87 T CB -0.297 68.637 68.868 0.109 0.000 0.865 87 T HN 0.255 nan 8.240 nan 0.000 0.435 88 E N 0.689 120.836 120.200 -0.088 0.000 2.058 88 E HA -0.114 4.236 4.350 0.000 0.000 0.194 88 E C 2.230 178.620 176.600 -0.350 0.000 0.997 88 E CA 0.947 57.249 56.400 -0.163 0.000 0.801 88 E CB -0.233 29.328 29.700 -0.231 0.000 0.746 88 E HN 0.351 nan 8.360 nan 0.000 0.450 89 I N 1.383 121.592 120.570 -0.603 0.000 2.099 89 I HA -0.270 3.900 4.170 0.000 0.000 0.239 89 I C 2.580 178.119 176.117 -0.963 0.000 1.066 89 I CA 1.411 62.079 61.300 -1.053 0.000 1.324 89 I CB -1.034 36.192 38.000 -1.290 0.000 1.037 89 I HN 0.147 nan 8.210 nan 0.000 0.401 90 I N -0.069 120.171 120.570 -0.550 0.000 2.194 90 I HA -0.346 3.824 4.170 0.000 0.000 0.246 90 I C 2.687 178.745 176.117 -0.099 0.000 1.093 90 I CA 1.352 62.510 61.300 -0.237 0.000 1.355 90 I CB -0.659 37.288 38.000 -0.089 0.000 1.046 90 I HN 0.313 nan 8.210 nan 0.000 0.413 91 H N 0.546 119.567 119.070 -0.081 0.000 2.389 91 H HA -0.064 4.492 4.556 0.000 0.000 0.299 91 H C 2.406 177.777 175.328 0.070 0.000 1.081 91 H CA 1.321 57.398 56.048 0.048 0.000 1.345 91 H CB -0.105 29.655 29.762 -0.003 0.000 1.393 91 H HN 0.327 nan 8.280 nan 0.000 0.520 92 L N -0.752 120.457 121.223 -0.022 0.000 2.046 92 L HA -0.223 4.117 4.340 0.000 0.000 0.208 92 L C 2.553 179.535 176.870 0.186 0.000 1.077 92 L CA 0.870 55.679 54.840 -0.051 0.000 0.747 92 L CB -0.338 41.472 42.059 -0.415 0.000 0.896 92 L HN 0.315 nan 8.230 nan 0.000 0.432 93 W N -0.454 120.910 121.300 0.105 0.000 2.381 93 W HA -0.169 4.491 4.660 -0.000 0.000 0.301 93 W C 2.714 179.421 176.519 0.313 0.000 1.205 93 W CA 1.337 58.815 57.345 0.222 0.000 1.285 93 W CB -1.188 28.410 29.460 0.230 0.000 1.133 93 W HN 0.316 nan 8.180 nan 0.000 0.521 94 H N 0.638 119.991 119.070 0.471 0.000 2.353 94 H HA -0.141 4.415 4.556 0.000 0.000 0.300 94 H C 1.508 177.127 175.328 0.485 0.000 1.090 94 H CA 2.299 58.645 56.048 0.497 0.000 1.327 94 H CB -0.407 29.565 29.762 0.349 0.000 1.383 94 H HN -0.191 nan 8.280 nan 0.000 0.508 95 D N 0.603 121.191 120.400 0.313 0.000 2.357 95 D HA -0.146 4.494 4.640 0.000 0.000 0.216 95 D C 1.521 177.695 176.300 -0.210 0.000 0.973 95 D CA 0.915 54.938 54.000 0.038 0.000 0.912 95 D CB -0.268 40.577 40.800 0.074 0.000 0.900 95 D HN 0.657 nan 8.370 nan 0.000 0.501 96 E N -0.416 119.786 120.200 0.003 0.000 2.401 96 E HA -0.187 4.163 4.350 0.000 0.000 0.199 96 E C 1.638 178.134 176.600 -0.175 0.000 1.023 96 E CA 0.282 56.687 56.400 0.008 0.000 0.859 96 E CB -0.227 29.601 29.700 0.213 0.000 0.780 96 E HN 0.651 nan 8.360 nan 0.000 0.523 97 Y N 0.314 120.319 120.300 -0.492 0.000 2.403 97 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 97 Y C 1.524 177.304 175.900 -0.200 0.000 1.143 97 Y CA 0.598 58.279 58.100 -0.697 0.000 1.257 97 Y CB -0.231 37.501 38.460 -1.213 0.000 0.984 97 Y HN -0.189 nan 8.280 nan 0.000 0.550 98 K N 0.849 120.759 120.400 -0.817 0.000 2.360 98 K HA -0.099 4.221 4.320 0.000 0.000 0.201 98 K C 0.199 176.711 176.600 -0.148 0.000 1.046 98 K CA 1.488 57.483 56.287 -0.487 0.000 0.945 98 K CB -0.322 31.896 32.500 -0.470 0.000 0.750 98 K HN 0.614 nan 8.250 nan 0.000 0.464 99 N N -0.323 118.338 118.700 -0.065 0.000 2.351 99 N HA 0.110 4.850 4.740 0.000 0.000 0.254 99 N C -1.301 174.303 175.510 0.156 0.000 1.241 99 N CA -0.338 52.734 53.050 0.036 0.000 0.883 99 N CB 0.494 39.006 38.487 0.042 0.000 1.202 99 N HN -0.039 nan 8.380 nan 0.000 0.512 100 F N 1.042 120.988 119.950 -0.006 0.000 2.569 100 F HA 0.495 5.022 4.527 0.001 0.000 0.312 100 F C -1.434 174.419 175.800 0.088 0.000 1.109 100 F CA -0.818 57.218 58.000 0.059 0.000 0.919 100 F CB 1.363 40.437 39.000 0.124 0.000 1.211 100 F HN -0.326 nan 8.300 nan 0.000 0.446 101 V N 6.669 126.132 119.914 -0.751 0.000 2.444 101 V HA 0.187 4.307 4.120 0.000 0.000 0.294 101 V C -0.826 174.773 176.094 -0.826 0.000 1.022 101 V CA -0.973 61.024 62.300 -0.504 0.000 0.850 101 V CB 1.209 32.889 31.823 -0.238 0.000 0.992 101 V HN 0.718 nan 8.190 nan 0.000 0.426 102 Y N 4.314 124.304 120.300 -0.517 0.000 2.810 102 Y HA 0.331 4.881 4.550 0.000 0.000 0.332 102 Y C 1.406 177.163 175.900 -0.239 0.000 1.243 102 Y CA 1.898 59.826 58.100 -0.287 0.000 1.537 102 Y CB 0.531 38.977 38.460 -0.023 0.000 1.265 102 Y HN 0.997 nan 8.280 nan 0.000 0.572 103 G N 2.849 111.284 108.800 -0.608 0.000 2.363 103 G HA2 -0.330 3.631 3.960 0.000 0.000 0.238 103 G HA3 -0.330 3.631 3.960 0.000 0.000 0.238 103 G C 0.698 175.466 174.900 -0.221 0.000 1.062 103 G CA 0.520 45.428 45.100 -0.321 0.000 0.629 103 G HN 0.737 nan 8.290 nan 0.000 0.514 104 V N 0.380 120.138 119.914 -0.259 0.000 2.672 104 V HA 0.574 4.694 4.120 0.000 0.000 0.242 104 V C 2.036 178.016 176.094 -0.190 0.000 1.059 104 V CA 2.305 64.490 62.300 -0.192 0.000 1.081 104 V CB -0.216 31.507 31.823 -0.165 0.000 0.752 104 V HN 2.207 nan 8.190 nan 0.000 0.472 105 G N -0.150 108.446 108.800 -0.341 0.000 2.408 105 G HA2 0.162 4.122 3.960 0.000 0.000 0.204 105 G HA3 0.162 4.122 3.960 0.000 0.000 0.204 105 G C 0.007 174.877 174.900 -0.049 0.000 1.186 105 G CA -0.119 44.919 45.100 -0.103 0.000 1.139 105 G HN 1.075 nan 8.290 nan 0.000 0.563 106 A N 0.298 123.178 122.820 0.100 0.000 2.462 106 A HA 0.577 4.897 4.320 0.000 0.000 0.243 106 A C 0.468 178.068 177.584 0.026 0.000 1.076 106 A CA 0.854 52.958 52.037 0.111 0.000 0.773 106 A CB 0.092 19.151 19.000 0.098 0.000 1.010 106 A HN 1.180 nan 8.150 nan 0.000 0.493 107 N N 3.114 121.834 118.700 0.033 0.000 2.581 107 N HA 0.290 5.030 4.740 0.000 0.000 0.279 107 N C -3.098 172.421 175.510 0.016 0.000 1.124 107 N CA -1.169 51.885 53.050 0.006 0.000 0.833 107 N CB 2.102 40.575 38.487 -0.023 0.000 1.338 107 N HN 0.489 nan 8.380 nan 0.000 0.533 108 P HA 0.292 nan 4.420 nan 0.000 0.274 108 P C -2.828 174.484 177.300 0.020 0.000 1.237 108 P CA -1.013 62.094 63.100 0.013 0.000 0.793 108 P CB 0.090 31.798 31.700 0.013 0.000 0.977 109 P HA 0.070 nan 4.420 nan 0.000 0.266 109 P C 1.044 178.357 177.300 0.023 0.000 1.195 109 P CA 1.474 64.584 63.100 0.016 0.000 0.768 109 P CB -0.119 31.585 31.700 0.007 0.000 0.838 110 G N 1.309 110.126 108.800 0.028 0.000 2.313 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 110 G C 0.401 175.327 174.900 0.043 0.000 1.023 110 G CA -0.070 45.048 45.100 0.030 0.000 0.626 110 G HN 0.579 nan 8.290 nan 0.000 0.503 111 S N 0.304 116.035 115.700 0.053 0.000 2.558 111 S HA 0.375 4.845 4.470 0.000 0.000 0.287 111 S C 0.645 175.293 174.600 0.080 0.000 1.321 111 S CA 0.148 58.389 58.200 0.069 0.000 1.048 111 S CB 1.794 65.040 63.200 0.076 0.000 0.844 111 S HN 0.835 nan 8.310 nan 0.000 0.512 112 V N 3.203 123.171 119.914 0.090 0.000 2.432 112 V HA 0.315 4.435 4.120 0.000 0.000 0.271 112 V C 1.216 177.367 176.094 0.095 0.000 1.046 112 V CA 0.245 62.592 62.300 0.078 0.000 0.945 112 V CB 0.796 32.694 31.823 0.126 0.000 0.992 112 V HN 1.166 nan 8.190 nan 0.000 0.471 113 T N -0.097 114.489 114.554 0.053 0.000 3.087 113 T HA 0.135 4.486 4.350 0.000 0.000 0.283 113 T C 1.611 176.287 174.700 -0.040 0.000 0.956 113 T CA 0.472 62.624 62.100 0.086 0.000 0.894 113 T CB 0.464 69.454 68.868 0.202 0.000 1.160 113 T HN 0.623 nan 8.240 nan 0.000 0.532 114 G N 1.301 109.987 108.800 -0.189 0.000 2.432 114 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 114 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 114 G C 1.161 175.849 174.900 -0.353 0.000 1.135 114 G CA 0.899 45.807 45.100 -0.319 0.000 0.767 114 G HN 0.699 nan 8.290 nan 0.000 0.550 115 H N -2.176 116.870 119.070 -0.041 0.000 2.403 115 H HA 0.021 4.577 4.556 0.000 0.000 0.298 115 H C 2.114 177.452 175.328 0.016 0.000 1.059 115 H CA 1.138 57.122 56.048 -0.107 0.000 1.363 115 H CB -0.100 29.602 29.762 -0.100 0.000 1.410 115 H HN 0.387 nan 8.280 nan 0.000 0.528 116 Y N 2.200 122.549 120.300 0.082 0.000 2.109 116 Y HA -0.261 4.289 4.550 0.000 0.000 0.285 116 Y C 2.699 178.592 175.900 -0.011 0.000 1.131 116 Y CA 1.841 59.979 58.100 0.063 0.000 1.121 116 Y CB -0.911 37.544 38.460 -0.010 0.000 0.987 116 Y HN 0.239 nan 8.280 nan 0.000 0.495 117 T N -1.329 112.926 114.554 -0.498 0.000 2.778 117 T HA -0.310 4.040 4.350 0.000 0.000 0.269 117 T C 1.722 176.327 174.700 -0.159 0.000 1.050 117 T CA 1.753 63.573 62.100 -0.465 0.000 1.137 117 T CB -0.558 68.158 68.868 -0.252 0.000 0.860 117 T HN 0.440 nan 8.240 nan 0.000 0.468 118 Q N 1.178 120.838 119.800 -0.232 0.000 2.083 118 Q HA 0.155 4.495 4.340 0.000 0.000 0.198 118 Q C 2.136 177.965 176.000 -0.285 0.000 0.969 118 Q CA 1.222 56.828 55.803 -0.330 0.000 0.838 118 Q CB -0.686 27.696 28.738 -0.593 0.000 0.900 118 Q HN 0.697 nan 8.270 nan 0.000 0.436 119 I N 0.196 120.669 120.570 -0.162 0.000 2.335 119 I HA -0.187 3.983 4.170 0.000 0.000 0.251 119 I C 1.409 177.589 176.117 0.104 0.000 1.129 119 I CA 1.297 62.648 61.300 0.085 0.000 1.402 119 I CB -0.061 38.053 38.000 0.189 0.000 1.069 119 I HN 0.214 nan 8.210 nan 0.000 0.424 120 V N -3.624 116.274 119.914 -0.027 0.000 3.177 120 V HA 0.144 4.265 4.120 0.000 0.000 0.342 120 V C 0.239 176.449 176.094 0.193 0.000 1.379 120 V CA -0.776 61.559 62.300 0.059 0.000 1.191 120 V CB -0.584 31.234 31.823 -0.008 0.000 1.167 120 V HN 0.303 nan 8.190 nan 0.000 0.471 121 W N 2.707 124.007 121.300 -0.000 0.000 2.419 121 W HA 0.214 4.874 4.660 0.000 0.000 0.312 121 W C 1.403 177.997 176.519 0.126 0.000 1.323 121 W CA -0.316 57.073 57.345 0.072 0.000 1.293 121 W CB 0.862 30.286 29.460 -0.060 0.000 1.324 121 W HN 0.724 nan 8.180 nan 0.000 0.512 122 Y N 2.911 123.096 120.300 -0.192 0.000 2.151 122 Y HA -0.348 4.203 4.550 0.001 0.000 0.284 122 Y C 2.069 177.997 175.900 0.046 0.000 1.166 122 Y CA 2.445 60.503 58.100 -0.071 0.000 1.163 122 Y CB -0.883 37.511 38.460 -0.110 0.000 0.974 122 Y HN 0.525 nan 8.280 nan 0.000 0.511 123 Q N 0.680 119.835 119.800 -1.074 0.000 2.378 123 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 123 Q C -0.032 175.985 176.000 0.028 0.000 0.954 123 Q CA 0.734 56.168 55.803 -0.614 0.000 0.901 123 Q CB 0.014 28.388 28.738 -0.606 0.000 0.981 123 Q HN 0.483 nan 8.270 nan 0.000 0.483 124 T N 1.456 116.113 114.554 0.172 0.000 2.752 124 T HA 0.043 4.393 4.350 0.000 0.000 0.295 124 T C -0.256 174.553 174.700 0.181 0.000 0.923 124 T CA -0.163 62.038 62.100 0.168 0.000 1.112 124 T CB 0.251 69.238 68.868 0.199 0.000 0.884 124 T HN 0.381 nan 8.240 nan 0.000 0.525 125 Y N 1.614 121.917 120.300 0.006 0.000 2.675 125 Y HA 0.587 5.137 4.550 -0.000 0.000 0.248 125 Y C 0.131 175.997 175.900 -0.057 0.000 1.161 125 Y CA -1.105 56.989 58.100 -0.010 0.000 1.203 125 Y CB 0.470 38.920 38.460 -0.017 0.000 1.262 125 Y HN 0.314 nan 8.280 nan 0.000 0.544 126 R N 1.345 121.573 120.500 -0.454 0.000 2.584 126 R HA 0.842 5.182 4.340 0.000 0.000 0.276 126 R C -1.554 174.531 176.300 -0.357 0.000 1.046 126 R CA -0.691 55.114 56.100 -0.492 0.000 0.906 126 R CB 2.179 31.942 30.300 -0.895 0.000 1.215 126 R HN 0.295 nan 8.270 nan 0.000 0.449 127 A N 0.910 123.489 122.820 -0.402 0.000 2.572 127 A HA 0.912 5.232 4.320 0.000 0.000 0.295 127 A C -1.188 175.863 177.584 -0.889 0.000 1.072 127 A CA -0.708 50.953 52.037 -0.626 0.000 0.691 127 A CB 2.312 20.873 19.000 -0.732 0.000 1.291 127 A HN 0.753 nan 8.150 nan 0.000 0.404 128 G N -0.600 107.614 108.800 -0.977 0.000 2.753 128 G HA2 0.585 4.545 3.960 0.000 0.000 0.297 128 G HA3 0.585 4.545 3.960 0.000 0.000 0.297 128 G C -0.965 173.461 174.900 -0.790 0.000 1.430 128 G CA -0.227 44.065 45.100 -1.347 0.000 1.040 128 G HN 1.226 nan 8.290 nan 0.000 0.530 129 c N -0.045 118.190 118.600 -0.608 0.000 3.285 129 c HA 1.054 5.624 4.570 0.000 0.000 0.320 129 c C 0.123 174.294 174.090 0.135 0.000 1.411 129 c CA -0.190 56.055 56.329 -0.140 0.000 1.429 129 c CB 1.419 43.731 42.510 -0.329 0.000 1.812 129 c HN 1.605 nan 8.230 nan 0.000 0.454 130 A N -0.083 122.947 122.820 0.350 0.000 2.594 130 A HA 0.717 5.037 4.320 0.000 0.000 0.296 130 A C -1.690 176.203 177.584 0.515 0.000 1.056 130 A CA -0.306 51.983 52.037 0.419 0.000 0.693 130 A CB 0.966 20.106 19.000 0.234 0.000 1.278 130 A HN 1.606 nan 8.150 nan 0.000 0.408 131 V N 1.725 121.897 119.914 0.430 0.000 2.715 131 V HA 0.931 5.051 4.120 0.000 0.000 0.310 131 V C -0.104 176.172 176.094 0.303 0.000 1.054 131 V CA 0.389 62.761 62.300 0.120 0.000 0.928 131 V CB 2.120 33.811 31.823 -0.221 0.000 1.007 131 V HN 1.947 nan 8.190 nan 0.000 0.437 132 S N 5.026 120.880 115.700 0.255 0.000 2.595 132 S HA 0.599 5.069 4.470 0.000 0.000 0.281 132 S C -1.321 173.299 174.600 0.033 0.000 1.117 132 S CA -0.608 57.768 58.200 0.293 0.000 0.873 132 S CB 1.640 64.943 63.200 0.172 0.000 1.108 132 S HN 0.951 nan 8.310 nan 0.000 0.477 133 Y N 1.005 121.002 120.300 -0.504 0.000 2.404 133 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 133 Y C -0.789 174.865 175.900 -0.409 0.000 0.970 133 Y CA -1.632 56.029 58.100 -0.731 0.000 1.180 133 Y CB 0.376 38.191 38.460 -1.074 0.000 1.138 133 Y HN 0.901 nan 8.280 nan 0.000 0.510 134 c N 10.035 128.240 118.600 -0.658 0.000 2.357 134 c HA 0.270 4.840 4.570 0.000 0.000 0.300 134 c C -1.223 172.467 174.090 -0.668 0.000 1.074 134 c CA -1.157 54.852 56.329 -0.533 0.000 1.566 134 c CB 0.174 42.503 42.510 -0.302 0.000 1.791 134 c HN 0.707 nan 8.230 nan 0.000 0.415 135 P HA -0.024 nan 4.420 nan 0.000 0.233 135 P C 1.069 178.172 177.300 -0.329 0.000 1.167 135 P CA 1.042 63.756 63.100 -0.643 0.000 0.770 135 P CB 0.399 31.732 31.700 -0.611 0.000 0.837 136 S N -1.184 114.346 115.700 -0.283 0.000 2.557 136 S HA 0.214 4.685 4.470 0.000 0.000 0.223 136 S C 0.662 175.157 174.600 -0.175 0.000 0.969 136 S CA -0.243 57.842 58.200 -0.191 0.000 0.927 136 S CB -0.089 63.011 63.200 -0.167 0.000 0.806 136 S HN 0.081 nan 8.310 nan 0.000 0.489 137 S N 0.272 115.852 115.700 -0.199 0.000 2.718 137 S HA 0.663 5.133 4.470 0.000 0.000 0.300 137 S C 1.374 175.896 174.600 -0.130 0.000 1.117 137 S CA -0.258 57.832 58.200 -0.182 0.000 1.002 137 S CB 1.494 64.559 63.200 -0.224 0.000 1.092 137 S HN 0.314 nan 8.310 nan 0.000 0.542 138 A N 0.686 123.419 122.820 -0.146 0.000 1.892 138 A HA -0.064 4.256 4.320 0.000 0.000 0.218 138 A C 0.328 177.987 177.584 0.126 0.000 1.188 138 A CA 1.018 52.982 52.037 -0.122 0.000 0.631 138 A CB -0.372 18.425 19.000 -0.338 0.000 0.822 138 A HN 0.777 nan 8.150 nan 0.000 0.447 139 W N -0.914 120.319 121.300 -0.111 0.000 2.478 139 W HA 0.395 5.055 4.660 0.000 0.000 0.318 139 W C 0.926 177.364 176.519 -0.135 0.000 1.062 139 W CA -0.929 56.377 57.345 -0.065 0.000 1.210 139 W CB 1.689 31.137 29.460 -0.020 0.000 1.325 139 W HN 0.148 nan 8.180 nan 0.000 0.496 140 S N 1.340 117.065 115.700 0.043 0.000 2.402 140 S HA -0.141 4.329 4.470 0.000 0.000 0.229 140 S C -0.177 174.079 174.600 -0.572 0.000 1.021 140 S CA 1.135 59.119 58.200 -0.360 0.000 0.974 140 S CB -0.227 62.719 63.200 -0.423 0.000 0.800 140 S HN 0.293 nan 8.310 nan 0.000 0.484 141 Y N 0.057 120.443 120.300 0.143 0.000 2.331 141 Y HA 0.502 5.052 4.550 0.000 0.000 0.338 141 Y C -0.570 175.477 175.900 0.244 0.000 0.992 141 Y CA -1.224 56.955 58.100 0.132 0.000 1.121 141 Y CB 0.595 39.145 38.460 0.150 0.000 1.184 141 Y HN 0.084 nan 8.280 nan 0.000 0.469 142 F N 4.925 124.883 119.950 0.014 0.000 2.382 142 F HA 0.469 4.997 4.527 0.001 0.000 0.361 142 F C -1.306 174.516 175.800 0.037 0.000 1.109 142 F CA -1.048 57.008 58.000 0.094 0.000 1.031 142 F CB 0.517 39.537 39.000 0.035 0.000 1.234 142 F HN 0.462 nan 8.300 nan 0.000 0.445 143 Y N 4.857 125.305 120.300 0.247 0.000 2.313 143 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 143 Y C -0.398 175.595 175.900 0.156 0.000 1.071 143 Y CA -0.750 57.411 58.100 0.103 0.000 1.169 143 Y CB 1.662 40.086 38.460 -0.059 0.000 1.192 143 Y HN 0.192 nan 8.280 nan 0.000 0.487 144 V N 3.167 123.322 119.914 0.403 0.000 2.623 144 V HA 0.403 4.523 4.120 0.000 0.000 0.304 144 V C -0.904 175.439 176.094 0.416 0.000 1.054 144 V CA -0.915 61.568 62.300 0.306 0.000 0.882 144 V CB 1.707 33.540 31.823 0.016 0.000 1.002 144 V HN 0.860 nan 8.190 nan 0.000 0.424 145 c N 4.311 123.121 118.600 0.351 0.000 2.441 145 c HA 0.661 5.232 4.570 0.000 0.000 0.318 145 c C -0.144 173.879 174.090 -0.111 0.000 1.222 145 c CA -0.696 55.683 56.329 0.082 0.000 1.474 145 c CB 1.686 44.299 42.510 0.172 0.000 2.125 145 c HN 0.914 nan 8.230 nan 0.000 0.479 146 Q N 1.184 120.801 119.800 -0.306 0.000 2.301 146 Q HA 0.608 4.949 4.340 0.000 0.000 0.267 146 Q C -1.776 173.952 176.000 -0.452 0.000 1.035 146 Q CA -0.531 55.136 55.803 -0.226 0.000 0.856 146 Q CB 2.429 31.082 28.738 -0.141 0.000 1.337 146 Q HN 0.685 nan 8.270 nan 0.000 0.450 147 Y N -0.171 120.042 120.300 -0.145 0.000 2.391 147 Y HA 0.482 5.032 4.550 0.001 0.000 0.341 147 Y C -0.602 175.179 175.900 -0.199 0.000 0.965 147 Y CA -0.819 57.178 58.100 -0.172 0.000 1.067 147 Y CB 1.637 40.008 38.460 -0.149 0.000 1.199 147 Y HN 0.565 nan 8.280 nan 0.000 0.450 148 c N 4.920 123.445 118.600 -0.126 0.000 2.481 148 c HA 0.528 5.098 4.570 0.000 0.000 0.324 148 c C -2.307 171.590 174.090 -0.321 0.000 1.170 148 c CA -1.706 54.482 56.329 -0.237 0.000 1.361 148 c CB 1.877 44.216 42.510 -0.284 0.000 1.977 148 c HN 0.524 nan 8.230 nan 0.000 0.459 149 P HA 0.129 nan 4.420 nan 0.000 0.275 149 P C -0.079 177.086 177.300 -0.226 0.000 1.266 149 P CA 0.188 63.090 63.100 -0.330 0.000 0.793 149 P CB 0.611 31.959 31.700 -0.586 0.000 1.074 150 S N -1.087 114.456 115.700 -0.262 0.000 2.576 150 S HA 0.464 4.934 4.470 0.000 0.000 0.276 150 S C 0.536 174.829 174.600 -0.511 0.000 1.339 150 S CA -0.153 57.874 58.200 -0.289 0.000 1.039 150 S CB -0.507 62.541 63.200 -0.253 0.000 0.902 150 S HN 0.604 nan 8.310 nan 0.000 0.516 151 G N 1.317 109.656 108.800 -0.768 0.000 2.705 151 G HA2 0.440 4.400 3.960 0.000 0.000 0.299 151 G HA3 0.440 4.400 3.960 0.000 0.000 0.299 151 G C -0.490 173.518 174.900 -1.486 0.000 1.315 151 G CA -0.898 43.132 45.100 -1.785 0.000 1.045 151 G HN 0.984 nan 8.290 nan 0.000 0.517 152 N N -1.605 115.815 118.700 -2.133 0.000 2.756 152 N HA -0.206 4.534 4.740 0.000 0.000 0.248 152 N C -0.472 174.749 175.510 -0.482 0.000 1.062 152 N CA 0.005 52.488 53.050 -0.945 0.000 0.696 152 N CB -0.939 37.222 38.487 -0.544 0.000 0.946 152 N HN 0.370 nan 8.380 nan 0.000 0.548 153 F N 2.220 121.866 119.950 -0.507 0.000 2.578 153 F HA 0.052 4.579 4.527 0.000 0.000 0.376 153 F C 1.223 176.988 175.800 -0.058 0.000 1.085 153 F CA 0.070 57.974 58.000 -0.160 0.000 1.260 153 F CB 0.521 39.549 39.000 0.046 0.000 1.095 153 F HN 0.099 nan 8.300 nan 0.000 0.573 154 Q N 4.215 123.581 119.800 -0.723 0.000 2.757 154 Q HA -0.026 4.314 4.340 0.000 0.000 0.366 154 Q C 1.166 176.967 176.000 -0.333 0.000 1.083 154 Q CA 1.347 56.835 55.803 -0.526 0.000 1.146 154 Q CB -0.146 28.234 28.738 -0.595 0.000 1.060 154 Q HN 1.118 nan 8.270 nan 0.000 0.416 155 G N 3.466 112.173 108.800 -0.155 0.000 2.321 155 G HA2 -0.285 3.675 3.960 0.000 0.000 0.287 155 G HA3 -0.285 3.675 3.960 0.000 0.000 0.287 155 G C 0.518 175.433 174.900 0.025 0.000 1.018 155 G CA 0.736 45.800 45.100 -0.059 0.000 0.855 155 G HN 0.561 nan 8.290 nan 0.000 0.507 156 K N -1.037 119.424 120.400 0.102 0.000 2.554 156 K HA 0.102 4.422 4.320 0.000 0.000 0.211 156 K C 2.195 178.971 176.600 0.294 0.000 1.226 156 K CA 0.953 57.376 56.287 0.226 0.000 1.025 156 K CB -0.182 32.578 32.500 0.434 0.000 1.021 156 K HN 0.511 nan 8.250 nan 0.000 0.600 157 T N -0.478 114.216 114.554 0.233 0.000 2.803 157 T HA -0.117 4.234 4.350 0.000 0.000 0.269 157 T C 1.995 176.849 174.700 0.256 0.000 1.052 157 T CA 1.402 63.661 62.100 0.265 0.000 1.136 157 T CB -0.212 68.724 68.868 0.113 0.000 0.864 157 T HN 0.107 nan 8.240 nan 0.000 0.467 158 A N 1.816 124.734 122.820 0.163 0.000 2.172 158 A HA 0.152 4.472 4.320 0.000 0.000 0.216 158 A C 1.857 179.321 177.584 -0.201 0.000 1.154 158 A CA 1.208 53.305 52.037 0.100 0.000 0.701 158 A CB -0.642 18.316 19.000 -0.069 0.000 0.789 158 A HN 0.727 nan 8.150 nan 0.000 0.465 159 T N -3.511 110.887 114.554 -0.260 0.000 3.504 159 T HA 0.392 4.742 4.350 0.000 0.000 0.286 159 T C -1.743 172.684 174.700 -0.454 0.000 1.530 159 T CA -0.968 60.766 62.100 -0.611 0.000 1.652 159 T CB 1.135 69.737 68.868 -0.443 0.000 0.895 159 T HN 0.169 nan 8.240 nan 0.000 0.674 160 P HA -0.034 nan 4.420 nan 0.000 0.226 160 P C -0.310 176.670 177.300 -0.534 0.000 1.146 160 P CA 0.910 63.651 63.100 -0.598 0.000 0.773 160 P CB -0.391 31.229 31.700 -0.133 0.000 0.772 161 Y N -4.108 116.057 120.300 -0.225 0.000 2.713 161 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 161 Y C -0.692 175.112 175.900 -0.159 0.000 1.222 161 Y CA -2.217 55.712 58.100 -0.285 0.000 1.061 161 Y CB 0.390 38.806 38.460 -0.075 0.000 1.314 161 Y HN -0.431 nan 8.280 nan 0.000 0.453 162 K N 2.390 122.768 120.400 -0.036 0.000 2.205 162 K HA 0.436 4.757 4.320 0.000 0.000 0.279 162 K C -0.859 175.801 176.600 0.101 0.000 1.027 162 K CA -0.396 55.882 56.287 -0.015 0.000 0.932 162 K CB 0.656 33.077 32.500 -0.131 0.000 1.032 162 K HN 0.858 nan 8.250 nan 0.000 0.466 163 L N 2.723 123.962 121.223 0.027 0.000 2.426 163 L HA 0.368 4.709 4.340 0.000 0.000 0.271 163 L C 0.930 177.782 176.870 -0.030 0.000 1.169 163 L CA 0.201 55.017 54.840 -0.041 0.000 0.836 163 L CB 0.783 42.750 42.059 -0.154 0.000 1.112 163 L HN 0.965 nan 8.230 nan 0.000 0.465 164 G N 2.941 111.720 108.800 -0.035 0.000 2.369 164 G HA2 0.107 4.067 3.960 0.000 0.000 0.293 164 G HA3 0.107 4.067 3.960 0.000 0.000 0.293 164 G C -3.250 171.628 174.900 -0.036 0.000 1.301 164 G CA -1.047 44.033 45.100 -0.033 0.000 0.913 164 G HN 0.303 nan 8.290 nan 0.000 0.540 165 P HA 0.314 nan 4.420 nan 0.000 0.268 165 P C -2.389 174.889 177.300 -0.036 0.000 1.204 165 P CA -0.597 62.484 63.100 -0.031 0.000 0.768 165 P CB 0.237 31.923 31.700 -0.023 0.000 0.842 166 P HA -0.107 nan 4.420 nan 0.000 0.262 166 P C 0.071 177.352 177.300 -0.032 0.000 1.182 166 P CA 0.624 63.696 63.100 -0.046 0.000 0.761 166 P CB -0.117 31.557 31.700 -0.043 0.000 0.795 167 c N 2.348 120.931 118.600 -0.029 0.000 4.473 167 c HA -0.145 4.426 4.570 0.000 0.000 0.272 167 c C 2.350 176.430 174.090 -0.016 0.000 1.434 167 c CA 1.187 57.505 56.329 -0.018 0.000 1.761 167 c CB -2.468 40.033 42.510 -0.015 0.000 1.564 167 c HN 0.856 nan 8.230 nan 0.000 0.725 168 G N -0.062 108.726 108.800 -0.020 0.000 2.485 168 G HA2 -0.217 3.743 3.960 0.000 0.000 0.221 168 G HA3 -0.217 3.743 3.960 0.000 0.000 0.221 168 G C 0.939 175.830 174.900 -0.015 0.000 1.115 168 G CA 1.603 46.692 45.100 -0.018 0.000 0.751 168 G HN 0.715 nan 8.290 nan 0.000 0.567 169 D N -1.071 119.321 120.400 -0.013 0.000 2.360 169 D HA 0.075 4.716 4.640 0.000 0.000 0.210 169 D C 1.195 177.491 176.300 -0.007 0.000 1.047 169 D CA 0.467 54.462 54.000 -0.009 0.000 0.854 169 D CB 0.219 41.016 40.800 -0.004 0.000 0.936 169 D HN 0.419 nan 8.370 nan 0.000 0.514 170 c N -0.162 118.434 118.600 -0.008 0.000 3.471 170 c HA 0.390 4.960 4.570 0.000 0.000 0.191 170 c C -1.539 172.545 174.090 -0.011 0.000 1.480 170 c CA -1.444 54.879 56.329 -0.010 0.000 1.281 170 c CB 0.786 43.291 42.510 -0.008 0.000 1.898 170 c HN -0.075 nan 8.230 nan 0.000 0.533 171 P HA -0.039 nan 4.420 nan 0.000 0.225 171 P C 1.096 178.389 177.300 -0.011 0.000 1.148 171 P CA 1.301 64.394 63.100 -0.011 0.000 0.779 171 P CB 0.280 31.973 31.700 -0.011 0.000 0.780 172 S N -1.170 114.523 115.700 -0.012 0.000 2.539 172 S HA 0.380 4.851 4.470 0.000 0.000 0.221 172 S C 1.141 175.733 174.600 -0.013 0.000 0.987 172 S CA 0.050 58.242 58.200 -0.012 0.000 0.929 172 S CB 0.349 63.541 63.200 -0.013 0.000 0.832 172 S HN 0.170 nan 8.310 nan 0.000 0.492 173 A N 0.789 123.601 122.820 -0.014 0.000 3.129 173 A HA 0.515 4.836 4.320 0.000 0.000 0.282 173 A C -0.278 177.299 177.584 -0.012 0.000 0.948 173 A CA -0.375 51.652 52.037 -0.016 0.000 1.027 173 A CB -0.319 18.666 19.000 -0.024 0.000 1.123 173 A HN 0.387 nan 8.150 nan 0.000 0.485 174 c N 0.564 119.159 118.600 -0.009 0.000 2.351 174 c HA 0.723 5.293 4.570 0.000 0.000 0.326 174 c C -0.602 173.487 174.090 -0.003 0.000 1.272 174 c CA -0.251 56.074 56.329 -0.006 0.000 1.650 174 c CB 1.066 43.571 42.510 -0.008 0.000 2.257 174 c HN 0.633 nan 8.230 nan 0.000 0.505 175 D N 4.453 124.854 120.400 0.001 0.000 2.634 175 D HA 0.170 4.810 4.640 0.000 0.000 0.318 175 D C 0.145 176.448 176.300 0.004 0.000 1.226 175 D CA 0.138 54.141 54.000 0.005 0.000 0.899 175 D CB -0.569 40.237 40.800 0.011 0.000 1.025 175 D HN 0.846 nan 8.370 nan 0.000 0.501 176 N N 1.912 120.612 118.700 0.000 0.000 2.648 176 N HA -0.227 4.513 4.740 0.000 0.000 0.265 176 N C 0.808 176.314 175.510 -0.005 0.000 1.100 176 N CA 0.667 53.716 53.050 -0.002 0.000 0.715 176 N CB -0.951 37.536 38.487 0.001 0.000 0.881 176 N HN 0.662 nan 8.380 nan 0.000 0.548 177 G N 0.189 108.982 108.800 -0.011 0.000 2.199 177 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 177 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 177 G C -0.041 174.848 174.900 -0.018 0.000 0.982 177 G CA 0.568 45.656 45.100 -0.020 0.000 0.632 177 G HN 0.421 nan 8.290 nan 0.000 0.529 178 L N 0.733 121.954 121.223 -0.004 0.000 2.356 178 L HA 0.491 4.831 4.340 0.000 0.000 0.277 178 L C 0.581 177.456 176.870 0.009 0.000 0.996 178 L CA -1.163 53.681 54.840 0.007 0.000 0.822 178 L CB 1.907 43.979 42.059 0.022 0.000 1.256 178 L HN 0.176 nan 8.230 nan 0.000 0.413 179 c N 1.209 119.816 118.600 0.012 0.000 2.644 179 c HA 0.266 4.836 4.570 0.000 0.000 0.417 179 c C 1.650 175.739 174.090 -0.002 0.000 1.304 179 c CA -0.220 56.112 56.329 0.005 0.000 2.035 179 c CB 0.680 43.197 42.510 0.011 0.000 2.673 179 c HN 0.912 nan 8.230 nan 0.000 0.602 180 T N -1.731 112.812 114.554 -0.018 0.000 3.084 180 T HA 0.052 4.402 4.350 0.000 0.000 0.270 180 T C 0.242 174.900 174.700 -0.069 0.000 1.008 180 T CA -0.180 61.902 62.100 -0.030 0.000 0.900 180 T CB -0.387 68.472 68.868 -0.015 0.000 1.084 180 T HN 0.764 nan 8.240 nan 0.000 0.538 181 N N 2.180 120.834 118.700 -0.077 0.000 3.112 181 N HA 0.293 5.033 4.740 0.000 0.000 0.270 181 N C -3.178 172.242 175.510 -0.150 0.000 1.385 181 N CA -2.033 50.956 53.050 -0.102 0.000 0.986 181 N CB 0.972 39.420 38.487 -0.066 0.000 1.261 181 N HN 0.238 nan 8.380 nan 0.000 0.495 182 P HA 0.085 nan 4.420 nan 0.000 0.277 182 P C -0.241 176.874 177.300 -0.308 0.000 1.240 182 P CA -0.469 62.423 63.100 -0.348 0.000 0.798 182 P CB 1.364 32.602 31.700 -0.770 0.000 0.979 183 c N 3.373 121.811 118.600 -0.271 0.000 2.303 183 c HA 0.300 4.870 4.570 0.000 0.000 0.341 183 c C 1.830 175.652 174.090 -0.446 0.000 1.244 183 c CA 0.161 56.319 56.329 -0.284 0.000 1.765 183 c CB -1.166 41.201 42.510 -0.238 0.000 2.379 183 c HN 0.715 nan 8.230 nan 0.000 0.530 184 T N 3.780 118.122 114.554 -0.352 0.000 3.235 184 T HA 0.232 4.582 4.350 0.000 0.000 0.251 184 T C 0.232 174.719 174.700 -0.355 0.000 1.060 184 T CA -0.052 61.880 62.100 -0.280 0.000 0.949 184 T CB -0.771 68.056 68.868 -0.068 0.000 1.020 184 T HN 0.799 nan 8.240 nan 0.000 0.564 185 I N -2.078 118.130 120.570 -0.603 0.000 2.730 185 I HA 0.793 4.963 4.170 0.000 0.000 0.298 185 I C -1.734 173.989 176.117 -0.657 0.000 1.089 185 I CA -1.970 59.112 61.300 -0.363 0.000 1.041 185 I CB 1.806 39.739 38.000 -0.113 0.000 1.235 185 I HN -0.144 nan 8.210 nan 0.000 0.423 186 Y N 1.742 122.033 120.300 -0.015 0.000 2.499 186 Y HA 0.419 4.969 4.550 0.000 0.000 0.347 186 Y C -0.033 175.828 175.900 -0.065 0.000 0.987 186 Y CA -0.928 57.148 58.100 -0.040 0.000 1.044 186 Y CB 1.344 39.775 38.460 -0.048 0.000 1.245 186 Y HN 0.554 nan 8.280 nan 0.000 0.461 187 N N 2.116 120.846 118.700 0.050 0.000 2.458 187 N HA 0.047 4.787 4.740 0.000 0.000 0.258 187 N C 0.333 175.817 175.510 -0.043 0.000 1.219 187 N CA -0.033 52.997 53.050 -0.034 0.000 0.902 187 N CB 0.851 39.305 38.487 -0.055 0.000 1.076 187 N HN 0.641 nan 8.380 nan 0.000 0.455 188 K N 1.519 121.869 120.400 -0.084 0.000 2.352 188 K HA 0.185 4.505 4.320 0.000 0.000 0.194 188 K C 0.516 177.074 176.600 -0.071 0.000 1.038 188 K CA 0.318 56.559 56.287 -0.078 0.000 1.023 188 K CB 0.419 32.864 32.500 -0.092 0.000 0.840 188 K HN 0.430 nan 8.250 nan 0.000 0.519 189 L N -0.228 120.939 121.223 -0.093 0.000 2.985 189 L HA 0.208 4.548 4.340 0.000 0.000 0.201 189 L C 1.361 178.224 176.870 -0.012 0.000 1.291 189 L CA -0.005 54.811 54.840 -0.039 0.000 1.141 189 L CB 0.710 42.731 42.059 -0.065 0.000 2.131 189 L HN 0.075 nan 8.230 nan 0.000 0.538 190 T N -4.689 109.886 114.554 0.034 0.000 3.131 190 T HA 0.071 4.421 4.350 0.000 0.000 0.283 190 T C 0.480 175.212 174.700 0.054 0.000 0.906 190 T CA -0.293 61.843 62.100 0.061 0.000 0.882 190 T CB -0.106 68.858 68.868 0.160 0.000 1.208 190 T HN 0.617 nan 8.240 nan 0.000 0.561 191 N N 0.115 118.840 118.700 0.041 0.000 2.241 191 N HA 0.139 4.880 4.740 0.000 0.000 0.238 191 N C 1.144 176.664 175.510 0.016 0.000 1.244 191 N CA -0.249 52.823 53.050 0.037 0.000 0.880 191 N CB -0.850 37.668 38.487 0.052 0.000 1.179 191 N HN 0.222 nan 8.380 nan 0.000 0.513 192 c N 1.317 119.912 118.600 -0.007 0.000 2.392 192 c HA -0.155 4.415 4.570 0.000 0.000 0.276 192 c C 2.026 176.098 174.090 -0.029 0.000 1.212 192 c CA 1.135 57.444 56.329 -0.035 0.000 1.791 192 c CB -0.670 41.802 42.510 -0.064 0.000 2.063 192 c HN 0.504 nan 8.230 nan 0.000 0.481 193 D N -0.508 119.882 120.400 -0.018 0.000 2.178 193 D HA -0.113 4.527 4.640 0.000 0.000 0.201 193 D C 2.219 178.513 176.300 -0.010 0.000 0.980 193 D CA 1.597 55.586 54.000 -0.018 0.000 0.842 193 D CB -0.324 40.470 40.800 -0.010 0.000 0.948 193 D HN 0.537 nan 8.370 nan 0.000 0.472 194 S N -0.039 115.662 115.700 0.002 0.000 2.441 194 S HA 0.033 4.503 4.470 0.000 0.000 0.224 194 S C 2.206 176.814 174.600 0.012 0.000 1.043 194 S CA -0.138 58.067 58.200 0.009 0.000 0.948 194 S CB -0.032 63.179 63.200 0.018 0.000 0.810 194 S HN 0.098 nan 8.310 nan 0.000 0.504 195 L N 1.052 122.286 121.223 0.018 0.000 2.043 195 L HA -0.127 4.214 4.340 0.000 0.000 0.212 195 L C 2.115 178.991 176.870 0.009 0.000 1.075 195 L CA 0.986 55.843 54.840 0.028 0.000 0.752 195 L CB -0.633 41.450 42.059 0.040 0.000 0.891 195 L HN 0.313 nan 8.230 nan 0.000 0.432 196 L N -0.586 120.629 121.223 -0.015 0.000 2.362 196 L HA -0.113 4.227 4.340 0.000 0.000 0.219 196 L C 2.415 179.274 176.870 -0.018 0.000 1.134 196 L CA 1.401 56.222 54.840 -0.030 0.000 0.807 196 L CB -0.616 41.409 42.059 -0.056 0.000 0.927 196 L HN 0.112 nan 8.230 nan 0.000 0.447 197 K N -0.141 120.254 120.400 -0.008 0.000 2.211 197 K HA -0.015 4.305 4.320 0.000 0.000 0.201 197 K C 1.762 178.363 176.600 0.002 0.000 1.052 197 K CA 0.779 57.064 56.287 -0.004 0.000 0.973 197 K CB 0.202 32.701 32.500 -0.002 0.000 0.766 197 K HN 0.564 nan 8.250 nan 0.000 0.466 198 Q N -1.341 118.464 119.800 0.009 0.000 2.319 198 Q HA 0.158 4.498 4.340 0.000 0.000 0.209 198 Q C 1.136 177.146 176.000 0.016 0.000 0.884 198 Q CA 0.436 56.247 55.803 0.013 0.000 0.938 198 Q CB 0.709 29.458 28.738 0.019 0.000 1.098 198 Q HN -0.067 nan 8.270 nan 0.000 0.517 199 S N 0.012 115.721 115.700 0.015 0.000 2.760 199 S HA 0.157 4.627 4.470 0.000 0.000 0.263 199 S C -0.239 174.368 174.600 0.011 0.000 1.007 199 S CA 0.452 58.664 58.200 0.021 0.000 1.358 199 S CB 0.245 63.469 63.200 0.040 0.000 1.228 199 S HN 0.656 nan 8.310 nan 0.000 0.684 200 S N -0.189 115.508 115.700 -0.004 0.000 3.410 200 S HA -0.242 4.229 4.470 0.000 0.000 0.640 200 S C 0.588 175.169 174.600 -0.032 0.000 2.552 200 S CA 0.399 58.587 58.200 -0.019 0.000 2.728 200 S CB -1.541 61.653 63.200 -0.010 0.000 0.329 200 S HN 0.651 nan 8.310 nan 0.000 1.792 201 c N 0.835 119.402 118.600 -0.055 0.000 2.614 201 c HA 0.444 5.014 4.570 0.000 0.000 0.299 201 c C 1.832 175.906 174.090 -0.026 0.000 1.293 201 c CA 0.395 56.673 56.329 -0.085 0.000 1.713 201 c CB -1.651 40.748 42.510 -0.185 0.000 1.890 201 c HN 0.761 nan 8.230 nan 0.000 0.602 202 Q N 1.034 120.835 119.800 0.002 0.000 2.246 202 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 202 Q C -0.150 175.874 176.000 0.040 0.000 0.883 202 Q CA 0.310 56.129 55.803 0.026 0.000 0.952 202 Q CB -0.098 28.654 28.738 0.023 0.000 1.078 202 Q HN 0.655 nan 8.270 nan 0.000 0.493 203 D N -0.771 119.656 120.400 0.044 0.000 2.280 203 D HA 0.060 4.700 4.640 0.000 0.000 0.236 203 D C 0.262 176.618 176.300 0.093 0.000 1.082 203 D CA -0.160 53.885 54.000 0.076 0.000 0.834 203 D CB 0.977 41.833 40.800 0.093 0.000 1.100 203 D HN -0.058 nan 8.370 nan 0.000 0.486 204 D N 2.876 123.343 120.400 0.113 0.000 2.178 204 D HA -0.150 4.490 4.640 0.000 0.000 0.201 204 D C 1.236 177.632 176.300 0.160 0.000 0.980 204 D CA 0.738 54.812 54.000 0.123 0.000 0.842 204 D CB 0.006 40.877 40.800 0.118 0.000 0.948 204 D HN 0.617 nan 8.370 nan 0.000 0.472 205 W N 1.638 122.949 121.300 0.017 0.000 2.409 205 W HA 0.003 4.664 4.660 0.000 0.000 0.299 205 W C 2.129 178.654 176.519 0.009 0.000 1.203 205 W CA 0.619 57.973 57.345 0.016 0.000 1.298 205 W CB -0.360 29.107 29.460 0.012 0.000 1.127 205 W HN -0.161 nan 8.180 nan 0.000 0.528 206 I N 1.282 121.900 120.570 0.081 0.000 2.394 206 I HA -0.315 3.855 4.170 0.000 0.000 0.251 206 I C 2.393 178.415 176.117 -0.158 0.000 1.136 206 I CA 1.898 63.150 61.300 -0.080 0.000 1.425 206 I CB -0.592 37.419 38.000 0.018 0.000 1.079 206 I HN 0.043 nan 8.210 nan 0.000 0.425 207 K N 0.166 120.511 120.400 -0.092 0.000 2.296 207 K HA 0.024 4.344 4.320 0.000 0.000 0.200 207 K C 1.787 178.349 176.600 -0.062 0.000 1.048 207 K CA 1.183 57.404 56.287 -0.111 0.000 0.966 207 K CB -0.148 32.352 32.500 -0.000 0.000 0.754 207 K HN 0.015 nan 8.250 nan 0.000 0.466 208 S N 0.997 116.639 115.700 -0.097 0.000 2.501 208 S HA 0.103 4.573 4.470 0.000 0.000 0.220 208 S C 0.952 175.426 174.600 -0.210 0.000 0.997 208 S CA 0.235 58.375 58.200 -0.100 0.000 0.919 208 S CB -0.002 63.150 63.200 -0.080 0.000 0.778 208 S HN 0.407 nan 8.310 nan 0.000 0.523 209 N N -0.289 118.191 118.700 -0.366 0.000 2.171 209 N HA 0.191 4.931 4.740 0.000 0.000 0.212 209 N C -0.468 174.875 175.510 -0.278 0.000 1.184 209 N CA 0.204 53.009 53.050 -0.409 0.000 0.888 209 N CB 0.906 38.907 38.487 -0.809 0.000 1.038 209 N HN 0.236 nan 8.380 nan 0.000 0.517 210 c N 1.508 119.969 118.600 -0.232 0.000 3.025 210 c HA 0.244 4.814 4.570 0.000 0.000 0.240 210 c C -1.176 172.792 174.090 -0.203 0.000 2.061 210 c CA -0.932 55.284 56.329 -0.188 0.000 1.571 210 c CB 0.866 43.265 42.510 -0.185 0.000 3.075 210 c HN 0.205 nan 8.230 nan 0.000 0.479 211 P HA -0.155 nan 4.420 nan 0.000 0.215 211 P C 1.590 178.841 177.300 -0.082 0.000 1.153 211 P CA 2.230 65.293 63.100 -0.063 0.000 0.853 211 P CB 0.309 32.080 31.700 0.118 0.000 0.788 212 A N 0.484 123.253 122.820 -0.085 0.000 1.858 212 A HA -0.138 4.182 4.320 0.000 0.000 0.216 212 A C 2.483 179.998 177.584 -0.114 0.000 1.190 212 A CA 2.267 54.245 52.037 -0.099 0.000 0.617 212 A CB -1.602 17.328 19.000 -0.118 0.000 0.827 212 A HN 0.198 nan 8.150 nan 0.000 0.443 213 S N -1.665 113.954 115.700 -0.135 0.000 2.507 213 S HA -0.102 4.368 4.470 0.000 0.000 0.235 213 S C 1.517 175.989 174.600 -0.213 0.000 0.988 213 S CA 1.052 59.169 58.200 -0.138 0.000 0.944 213 S CB -0.461 62.669 63.200 -0.116 0.000 0.762 213 S HN 0.686 nan 8.310 nan 0.000 0.526 214 c N -0.392 117.986 118.600 -0.371 0.000 2.791 214 c HA 0.365 4.936 4.570 0.000 0.000 0.288 214 c C 1.333 174.991 174.090 -0.720 0.000 1.271 214 c CA -0.244 55.691 56.329 -0.657 0.000 1.726 214 c CB -0.900 40.963 42.510 -1.078 0.000 2.145 214 c HN 0.594 nan 8.230 nan 0.000 0.572 215 F N -1.487 118.430 119.950 -0.056 0.000 2.819 215 F HA 0.302 4.829 4.527 0.001 0.000 0.325 215 F C 1.074 176.836 175.800 -0.063 0.000 1.041 215 F CA -0.791 57.176 58.000 -0.055 0.000 1.184 215 F CB -0.775 38.190 39.000 -0.058 0.000 1.019 215 F HN -0.070 nan 8.300 nan 0.000 0.590 216 c N 3.961 122.601 118.600 0.068 0.000 2.566 216 c HA 0.544 5.114 4.570 0.000 0.000 0.393 216 c C 0.337 174.421 174.090 -0.009 0.000 1.309 216 c CA -0.454 55.878 56.329 0.005 0.000 1.801 216 c CB -0.983 41.497 42.510 -0.050 0.000 2.493 216 c HN 0.112 nan 8.230 nan 0.000 0.575 217 R N 3.643 124.140 120.500 -0.007 0.000 2.561 217 R HA 0.332 4.673 4.340 0.000 0.000 0.297 217 R C 0.023 176.311 176.300 -0.020 0.000 0.969 217 R CA -0.562 55.531 56.100 -0.011 0.000 0.879 217 R CB 0.879 31.180 30.300 -0.000 0.000 1.178 217 R HN 0.846 nan 8.270 nan 0.000 0.445 218 N N 0.892 119.580 118.700 -0.021 0.000 2.754 218 N HA -0.198 4.542 4.740 0.000 0.000 0.248 218 N C -0.932 174.559 175.510 -0.032 0.000 1.093 218 N CA 1.109 54.145 53.050 -0.023 0.000 0.699 218 N CB -0.790 37.684 38.487 -0.021 0.000 1.016 218 N HN 0.603 nan 8.380 nan 0.000 0.552 219 K N 0.021 120.400 120.400 -0.036 0.000 2.477 219 K HA 0.498 4.818 4.320 0.000 0.000 0.255 219 K C -0.046 176.532 176.600 -0.035 0.000 0.952 219 K CA -0.886 55.370 56.287 -0.052 0.000 0.826 219 K CB 1.780 34.232 32.500 -0.080 0.000 1.331 219 K HN -0.128 nan 8.250 nan 0.000 0.437 220 I N 3.781 124.332 120.570 -0.031 0.000 2.436 220 I HA 0.145 4.315 4.170 0.000 0.000 0.289 220 I C 0.471 176.609 176.117 0.035 0.000 1.083 220 I CA 0.294 61.612 61.300 0.030 0.000 1.372 220 I CB -0.745 37.293 38.000 0.063 0.000 1.408 220 I HN 0.491 nan 8.210 nan 0.000 0.516 221 I N 0.000 120.619 120.570 0.081 0.000 2.984 221 I HA 0.000 4.170 4.170 0.000 0.000 0.288 221 I CA 0.000 61.349 61.300 0.081 0.000 1.566 221 I CB 0.000 38.014 38.000 0.024 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494