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 3bz4_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.550 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 V N 2.709 122.538 119.914 -0.141 0.000 2.521 2 V HA 0.473 4.580 4.120 -0.021 0.000 0.286 2 V C -0.152 175.840 176.094 -0.170 0.000 1.034 2 V CA 0.344 62.477 62.300 -0.277 0.000 1.045 2 V CB 0.511 31.927 31.823 -0.678 0.000 0.974 2 V HN 0.511 nan 8.190 nan 0.000 0.480 3 K N 4.005 124.319 120.400 -0.143 0.000 2.426 3 K HA 0.701 5.008 4.320 -0.021 0.000 0.254 3 K C -1.494 175.066 176.600 -0.067 0.000 0.936 3 K CA -0.629 55.617 56.287 -0.069 0.000 0.801 3 K CB 2.464 34.938 32.500 -0.044 0.000 1.139 3 K HN 0.417 nan 8.250 nan 0.000 0.424 4 V N 2.447 122.350 119.914 -0.018 0.000 2.444 4 V HA 0.337 4.445 4.120 -0.021 0.000 0.294 4 V C -0.713 175.403 176.094 0.038 0.000 1.022 4 V CA -0.675 61.624 62.300 -0.002 0.000 0.850 4 V CB 1.471 33.307 31.823 0.023 0.000 0.992 4 V HN 0.813 nan 8.190 nan 0.000 0.426 5 E N 3.340 123.552 120.200 0.021 0.000 2.283 5 E HA 0.514 4.851 4.350 -0.021 0.000 0.258 5 E C -0.924 175.704 176.600 0.047 0.000 0.893 5 E CA -0.547 55.876 56.400 0.037 0.000 0.798 5 E CB 1.479 31.188 29.700 0.014 0.000 1.242 5 E HN 0.737 nan 8.360 nan 0.000 0.414 6 E N 1.418 121.673 120.200 0.091 0.000 2.318 6 E HA 0.509 4.847 4.350 -0.021 0.000 0.265 6 E C -0.681 175.974 176.600 0.092 0.000 1.069 6 E CA -0.222 56.262 56.400 0.140 0.000 0.893 6 E CB 1.579 31.419 29.700 0.232 0.000 1.076 6 E HN 0.507 nan 8.360 nan 0.000 0.414 7 S N -0.720 115.036 115.700 0.094 0.000 2.625 7 S HA 0.717 5.175 4.470 -0.021 0.000 0.271 7 S C 0.533 175.144 174.600 0.018 0.000 1.161 7 S CA -0.447 57.776 58.200 0.038 0.000 0.820 7 S CB 1.533 64.744 63.200 0.018 0.000 1.137 7 S HN 0.985 nan 8.310 nan 0.000 0.470 8 G N -0.528 108.260 108.800 -0.020 0.000 2.179 8 G HA2 0.043 3.991 3.960 -0.021 0.000 0.220 8 G HA3 0.043 3.991 3.960 -0.021 0.000 0.220 8 G C 0.679 175.522 174.900 -0.094 0.000 0.990 8 G CA 0.145 45.213 45.100 -0.053 0.000 0.646 8 G HN 1.520 nan 8.290 nan 0.000 0.517 9 G N -0.506 108.241 108.800 -0.088 0.000 2.684 9 G HA2 0.750 4.698 3.960 -0.021 0.000 0.255 9 G HA3 0.750 4.698 3.960 -0.021 0.000 0.255 9 G C 0.682 175.520 174.900 -0.104 0.000 1.219 9 G CA 1.000 46.033 45.100 -0.112 0.000 0.901 9 G HN 1.739 nan 8.290 nan 0.000 0.548 10 G N -1.561 107.176 108.800 -0.105 0.000 2.367 10 G HA2 0.456 4.404 3.960 -0.021 0.000 0.272 10 G HA3 0.456 4.404 3.960 -0.021 0.000 0.272 10 G C -1.761 173.094 174.900 -0.076 0.000 1.271 10 G CA -0.310 44.732 45.100 -0.096 0.000 0.893 10 G HN 1.195 nan 8.290 nan 0.000 0.485 11 L N 0.189 121.382 121.223 -0.050 0.000 2.322 11 L HA 0.917 5.245 4.340 -0.021 0.000 0.279 11 L C -0.257 176.614 176.870 0.002 0.000 1.036 11 L CA -0.785 54.053 54.840 -0.003 0.000 0.807 11 L CB 1.679 43.767 42.059 0.048 0.000 1.226 11 L HN 1.052 nan 8.230 nan 0.000 0.433 12 V N 3.675 123.600 119.914 0.018 0.000 3.114 12 V HA 0.546 4.653 4.120 -0.021 0.000 0.308 12 V C -1.039 175.079 176.094 0.040 0.000 1.168 12 V CA -0.580 61.727 62.300 0.011 0.000 1.015 12 V CB 2.518 34.325 31.823 -0.026 0.000 1.050 12 V HN 0.908 nan 8.190 nan 0.000 0.433 13 Q N 4.379 124.198 119.800 0.032 0.000 2.306 13 Q HA 0.477 4.805 4.340 -0.021 0.000 0.241 13 Q C -2.545 173.474 176.000 0.032 0.000 0.948 13 Q CA -1.545 54.281 55.803 0.038 0.000 0.886 13 Q CB 0.491 29.244 28.738 0.026 0.000 1.227 13 Q HN 0.510 nan 8.270 nan 0.000 0.457 14 P HA 0.008 nan 4.420 nan 0.000 0.265 14 P C 0.432 177.745 177.300 0.022 0.000 1.187 14 P CA 1.257 64.377 63.100 0.033 0.000 0.766 14 P CB 0.453 32.173 31.700 0.033 0.000 0.820 15 G N 1.349 110.161 108.800 0.022 0.000 2.199 15 G HA2 -0.166 3.782 3.960 -0.021 0.000 0.254 15 G HA3 -0.166 3.782 3.960 -0.021 0.000 0.254 15 G C 0.620 175.524 174.900 0.006 0.000 0.982 15 G CA -0.069 45.039 45.100 0.013 0.000 0.632 15 G HN 0.899 nan 8.290 nan 0.000 0.529 16 G N -0.591 108.211 108.800 0.003 0.000 2.537 16 G HA2 0.651 4.599 3.960 -0.021 0.000 0.297 16 G HA3 0.651 4.599 3.960 -0.021 0.000 0.297 16 G C -0.086 174.800 174.900 -0.025 0.000 1.310 16 G CA 0.619 45.712 45.100 -0.011 0.000 1.027 16 G HN 0.871 nan 8.290 nan 0.000 0.505 17 S N -0.900 114.772 115.700 -0.046 0.000 2.600 17 S HA 0.744 5.202 4.470 -0.021 0.000 0.300 17 S C -0.486 174.049 174.600 -0.108 0.000 1.087 17 S CA -0.482 57.672 58.200 -0.076 0.000 0.965 17 S CB 1.738 64.894 63.200 -0.072 0.000 1.089 17 S HN 0.674 nan 8.310 nan 0.000 0.496 18 M N 1.990 121.490 119.600 -0.166 0.000 2.465 18 M HA 0.468 4.936 4.480 -0.021 0.000 0.284 18 M C -2.184 173.964 176.300 -0.253 0.000 1.212 18 M CA -0.440 54.741 55.300 -0.198 0.000 0.910 18 M CB 1.967 34.427 32.600 -0.232 0.000 1.725 18 M HN 0.579 nan 8.290 nan 0.000 0.477 19 K N 5.417 125.692 120.400 -0.208 0.000 2.413 19 K HA 0.651 4.959 4.320 -0.021 0.000 0.257 19 K C -1.390 175.104 176.600 -0.176 0.000 0.946 19 K CA -0.632 55.535 56.287 -0.200 0.000 0.823 19 K CB 1.217 33.642 32.500 -0.126 0.000 1.109 19 K HN 0.736 nan 8.250 nan 0.000 0.427 20 I N 0.040 120.454 120.570 -0.261 0.000 2.863 20 I HA 0.662 4.820 4.170 -0.021 0.000 0.311 20 I C -0.436 175.671 176.117 -0.016 0.000 1.026 20 I CA -0.653 60.520 61.300 -0.210 0.000 1.077 20 I CB 2.093 39.844 38.000 -0.414 0.000 1.262 20 I HN 0.639 nan 8.210 nan 0.000 0.461 21 S N 2.210 117.996 115.700 0.144 0.000 2.656 21 S HA 0.847 5.305 4.470 -0.021 0.000 0.273 21 S C -0.764 173.996 174.600 0.266 0.000 1.168 21 S CA -0.481 57.847 58.200 0.214 0.000 0.817 21 S CB 1.391 64.580 63.200 -0.019 0.000 1.146 21 S HN 1.460 nan 8.310 nan 0.000 0.475 22 c N -0.135 118.519 118.600 0.090 0.000 3.171 22 c HA 0.895 5.453 4.570 -0.021 0.000 0.336 22 c C -0.716 173.313 174.090 -0.103 0.000 1.198 22 c CA -0.574 55.760 56.329 0.008 0.000 1.319 22 c CB 0.624 43.125 42.510 -0.015 0.000 1.682 22 c HN 1.321 nan 8.230 nan 0.000 0.497 23 V N 3.006 122.863 119.914 -0.095 0.000 2.628 23 V HA 0.863 4.971 4.120 -0.021 0.000 0.306 23 V C -0.702 175.341 176.094 -0.085 0.000 1.045 23 V CA -0.238 61.972 62.300 -0.149 0.000 0.905 23 V CB 1.929 33.662 31.823 -0.149 0.000 0.997 23 V HN 1.007 nan 8.190 nan 0.000 0.436 24 V N 6.380 126.251 119.914 -0.072 0.000 2.495 24 V HA 0.751 4.859 4.120 -0.021 0.000 0.298 24 V C 0.109 176.170 176.094 -0.055 0.000 1.031 24 V CA -0.042 62.245 62.300 -0.022 0.000 0.871 24 V CB 1.798 33.684 31.823 0.106 0.000 0.988 24 V HN 1.111 nan 8.190 nan 0.000 0.432 25 S N 2.065 117.715 115.700 -0.083 0.000 2.677 25 S HA 0.855 5.313 4.470 -0.021 0.000 0.304 25 S C 0.729 175.259 174.600 -0.118 0.000 1.108 25 S CA -0.011 58.141 58.200 -0.080 0.000 0.944 25 S CB 1.821 64.983 63.200 -0.064 0.000 1.127 25 S HN 2.203 nan 8.310 nan 0.000 0.511 26 G N -0.450 108.294 108.800 -0.093 0.000 2.179 26 G HA2 -0.123 3.825 3.960 -0.021 0.000 0.260 26 G HA3 -0.123 3.825 3.960 -0.021 0.000 0.260 26 G C -0.335 174.483 174.900 -0.136 0.000 0.977 26 G CA 0.727 45.763 45.100 -0.107 0.000 0.641 26 G HN 1.704 nan 8.290 nan 0.000 0.533 27 L N -4.373 116.768 121.223 -0.137 0.000 2.630 27 L HA 0.903 5.231 4.340 -0.021 0.000 0.258 27 L C -0.095 176.782 176.870 0.011 0.000 1.072 27 L CA -0.991 53.786 54.840 -0.104 0.000 0.885 27 L CB 0.534 42.387 42.059 -0.343 0.000 1.502 27 L HN -0.042 nan 8.230 nan 0.000 0.406 28 T N 1.498 116.128 114.554 0.126 0.000 2.863 28 T HA 0.221 4.558 4.350 -0.021 0.000 0.299 28 T C 0.748 175.613 174.700 0.275 0.000 0.973 28 T CA 0.154 62.361 62.100 0.179 0.000 0.994 28 T CB -0.496 68.467 68.868 0.158 0.000 0.961 28 T HN 0.557 nan 8.240 nan 0.000 0.552 29 F N 3.686 123.679 119.950 0.071 0.000 2.087 29 F HA -0.252 4.273 4.527 -0.004 0.000 0.299 29 F C 2.481 178.385 175.800 0.173 0.000 1.100 29 F CA 2.127 60.173 58.000 0.076 0.000 1.226 29 F CB -0.245 38.761 39.000 0.010 0.000 0.983 29 F HN 0.579 nan 8.300 nan 0.000 0.479 30 S N -0.752 115.140 115.700 0.320 0.000 2.500 30 S HA -0.189 4.269 4.470 -0.021 0.000 0.239 30 S C 1.267 175.930 174.600 0.105 0.000 0.989 30 S CA 1.346 59.679 58.200 0.223 0.000 0.951 30 S CB -1.074 62.270 63.200 0.241 0.000 0.759 30 S HN 0.663 nan 8.310 nan 0.000 0.523 31 N N -0.520 118.232 118.700 0.087 0.000 2.280 31 N HA 0.201 4.929 4.740 -0.021 0.000 0.192 31 N C -1.004 174.334 175.510 -0.287 0.000 1.109 31 N CA -0.006 52.995 53.050 -0.083 0.000 0.855 31 N CB 0.241 38.638 38.487 -0.151 0.000 0.974 31 N HN 0.405 nan 8.380 nan 0.000 0.482 32 Y N -0.192 120.024 120.300 -0.139 0.000 2.393 32 Y HA 0.268 4.807 4.550 -0.018 0.000 0.341 32 Y C -0.273 175.598 175.900 -0.048 0.000 0.988 32 Y CA -1.357 56.640 58.100 -0.172 0.000 1.078 32 Y CB 0.717 39.048 38.460 -0.214 0.000 1.203 32 Y HN -0.028 nan 8.280 nan 0.000 0.453 33 W N 4.384 125.651 121.300 -0.056 0.000 2.193 33 W HA 0.228 4.874 4.660 -0.023 0.000 0.338 33 W C -0.382 176.065 176.519 -0.121 0.000 1.310 33 W CA -0.939 56.365 57.345 -0.068 0.000 1.243 33 W CB -0.029 29.398 29.460 -0.057 0.000 1.165 33 W HN 0.251 nan 8.180 nan 0.000 0.566 34 M N 2.584 122.240 119.600 0.094 0.000 2.464 34 M HA 0.368 4.835 4.480 -0.021 0.000 0.308 34 M C -0.057 176.233 176.300 -0.017 0.000 1.127 34 M CA -0.687 54.578 55.300 -0.059 0.000 0.913 34 M CB 1.947 34.474 32.600 -0.121 0.000 1.689 34 M HN 0.447 nan 8.290 nan 0.000 0.445 35 S N 0.871 116.515 115.700 -0.092 0.000 2.651 35 S HA 0.811 5.268 4.470 -0.021 0.000 0.279 35 S C -2.111 172.404 174.600 -0.141 0.000 1.148 35 S CA -0.784 57.421 58.200 0.009 0.000 0.837 35 S CB 1.828 65.200 63.200 0.287 0.000 1.138 35 S HN 0.695 nan 8.310 nan 0.000 0.478 36 W N 0.585 121.924 121.300 0.064 0.000 2.587 36 W HA 0.694 5.338 4.660 -0.026 0.000 0.324 36 W C -1.163 175.423 176.519 0.111 0.000 1.040 36 W CA -0.640 56.785 57.345 0.134 0.000 1.222 36 W CB 2.141 31.698 29.460 0.162 0.000 1.381 36 W HN 0.585 nan 8.180 nan 0.000 0.483 37 V N 4.577 124.751 119.914 0.434 0.000 2.531 37 V HA 0.546 4.653 4.120 -0.021 0.000 0.301 37 V C -0.061 176.241 176.094 0.347 0.000 1.034 37 V CA -1.267 61.242 62.300 0.348 0.000 0.865 37 V CB 1.454 33.445 31.823 0.280 0.000 0.995 37 V HN 0.589 nan 8.190 nan 0.000 0.424 38 R N 3.576 124.142 120.500 0.110 0.000 2.720 38 R HA 0.813 5.140 4.340 -0.021 0.000 0.272 38 R C -0.865 175.460 176.300 0.041 0.000 0.991 38 R CA -0.864 55.148 56.100 -0.147 0.000 1.010 38 R CB 2.131 31.969 30.300 -0.770 0.000 1.141 38 R HN 0.658 nan 8.270 nan 0.000 0.494 39 Q N 1.414 121.239 119.800 0.042 0.000 2.323 39 Q HA 0.367 4.694 4.340 -0.021 0.000 0.271 39 Q C -1.627 174.402 176.000 0.048 0.000 1.048 39 Q CA -0.585 55.280 55.803 0.103 0.000 0.792 39 Q CB 2.213 31.089 28.738 0.231 0.000 1.280 39 Q HN 0.915 nan 8.270 nan 0.000 0.441 40 S N 1.971 117.700 115.700 0.049 0.000 2.595 40 S HA 0.579 5.037 4.470 -0.021 0.000 0.281 40 S C -2.419 172.211 174.600 0.051 0.000 1.117 40 S CA -1.231 56.999 58.200 0.051 0.000 0.873 40 S CB 1.702 64.934 63.200 0.053 0.000 1.108 40 S HN 0.494 nan 8.310 nan 0.000 0.477 41 P HA -0.102 nan 4.420 nan 0.000 0.217 41 P C 1.287 178.613 177.300 0.043 0.000 1.150 41 P CA 1.205 64.332 63.100 0.047 0.000 0.832 41 P CB 0.033 31.765 31.700 0.053 0.000 0.787 42 E N -0.542 119.687 120.200 0.047 0.000 2.299 42 E HA -0.059 4.278 4.350 -0.021 0.000 0.193 42 E C 1.403 178.027 176.600 0.041 0.000 0.998 42 E CA 0.940 57.366 56.400 0.043 0.000 0.851 42 E CB -0.302 29.426 29.700 0.046 0.000 0.795 42 E HN 0.216 nan 8.360 nan 0.000 0.492 43 K N 0.233 120.659 120.400 0.044 0.000 2.450 43 K HA 0.201 4.509 4.320 -0.021 0.000 0.206 43 K C 0.889 177.516 176.600 0.046 0.000 1.148 43 K CA 0.608 56.922 56.287 0.045 0.000 1.014 43 K CB 1.596 34.126 32.500 0.049 0.000 0.966 43 K HN 0.226 nan 8.250 nan 0.000 0.566 44 G N 1.817 110.643 108.800 0.043 0.000 2.553 44 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.242 44 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.242 44 G C -0.531 174.403 174.900 0.057 0.000 1.277 44 G CA -0.509 44.615 45.100 0.040 0.000 0.910 44 G HN 0.121 nan 8.290 nan 0.000 0.576 45 L N 1.212 122.470 121.223 0.059 0.000 2.319 45 L HA 0.573 4.901 4.340 -0.021 0.000 0.280 45 L C 0.549 177.495 176.870 0.127 0.000 1.099 45 L CA 0.006 54.905 54.840 0.099 0.000 0.828 45 L CB 1.314 43.420 42.059 0.079 0.000 1.150 45 L HN 0.714 nan 8.230 nan 0.000 0.442 46 E N 3.836 124.131 120.200 0.159 0.000 2.283 46 E HA 0.101 4.438 4.350 -0.021 0.000 0.258 46 E C -1.379 175.380 176.600 0.265 0.000 0.893 46 E CA -0.768 55.745 56.400 0.188 0.000 0.798 46 E CB 1.029 30.805 29.700 0.126 0.000 1.242 46 E HN 0.498 nan 8.360 nan 0.000 0.414 47 W N 6.069 127.442 121.300 0.121 0.000 2.251 47 W HA 0.165 4.813 4.660 -0.020 0.000 0.327 47 W C 0.411 177.044 176.519 0.190 0.000 1.361 47 W CA 0.296 57.739 57.345 0.164 0.000 1.234 47 W CB 0.981 30.525 29.460 0.141 0.000 1.212 47 W HN 0.393 nan 8.180 nan 0.000 0.557 48 V N 2.429 122.183 119.914 -0.267 0.000 3.473 48 V HA 0.660 4.767 4.120 -0.021 0.000 0.253 48 V C 0.404 176.190 176.094 -0.512 0.000 1.340 48 V CA 0.354 62.517 62.300 -0.228 0.000 1.103 48 V CB -0.608 31.314 31.823 0.164 0.000 0.881 48 V HN 0.926 nan 8.190 nan 0.000 0.451 49 A N -0.079 122.289 122.820 -0.753 0.000 2.589 49 A HA 0.820 5.128 4.320 -0.021 0.000 0.296 49 A C -1.156 176.173 177.584 -0.425 0.000 1.062 49 A CA -0.260 51.453 52.037 -0.540 0.000 0.686 49 A CB 1.975 21.002 19.000 0.045 0.000 1.282 49 A HN 0.440 nan 8.150 nan 0.000 0.404 50 E N 0.822 120.880 120.200 -0.235 0.000 2.366 50 E HA 0.737 5.075 4.350 -0.021 0.000 0.278 50 E C -1.680 174.945 176.600 0.041 0.000 0.923 50 E CA -0.469 55.989 56.400 0.097 0.000 0.761 50 E CB 2.021 32.008 29.700 0.478 0.000 1.231 50 E HN 0.779 nan 8.360 nan 0.000 0.443 51 I N 1.772 122.379 120.570 0.062 0.000 3.322 51 I HA 0.263 4.420 4.170 -0.021 0.000 0.313 51 I C 0.687 176.824 176.117 0.033 0.000 1.129 51 I CA 0.069 61.394 61.300 0.042 0.000 0.963 51 I CB 1.807 39.858 38.000 0.085 0.000 1.273 51 I HN 0.905 nan 8.210 nan 0.000 0.473 52 S N 0.530 116.095 115.700 -0.226 0.000 2.434 52 S HA -0.320 4.137 4.470 -0.021 0.000 0.303 52 S C 0.603 175.143 174.600 -0.101 0.000 1.373 52 S CA 2.123 60.250 58.200 -0.122 0.000 1.298 52 S CB -1.510 61.657 63.200 -0.054 0.000 1.581 52 S HN 0.794 nan 8.310 nan 0.000 0.788 53 D N 1.899 122.226 120.400 -0.122 0.000 2.388 53 D HA 0.254 4.881 4.640 -0.021 0.000 0.221 53 D C 0.405 176.647 176.300 -0.095 0.000 1.133 53 D CA 0.197 54.154 54.000 -0.073 0.000 0.831 53 D CB -0.634 40.144 40.800 -0.037 0.000 0.962 53 D HN 0.771 nan 8.370 nan 0.000 0.502 54 N N 0.498 119.096 118.700 -0.169 0.000 2.721 54 N HA -0.276 4.452 4.740 -0.021 0.000 0.249 54 N C -0.755 174.750 175.510 -0.007 0.000 1.072 54 N CA -0.057 52.919 53.050 -0.123 0.000 0.710 54 N CB -1.267 37.200 38.487 -0.033 0.000 0.993 54 N HN 0.222 nan 8.380 nan 0.000 0.547 55 Y N -3.624 116.680 120.300 0.006 0.000 3.305 55 Y HA -0.297 4.242 4.550 -0.019 0.000 0.212 55 Y C 1.061 176.926 175.900 -0.058 0.000 1.248 55 Y CA 0.267 58.366 58.100 -0.001 0.000 1.359 55 Y CB -2.243 36.234 38.460 0.029 0.000 1.407 55 Y HN 0.425 nan 8.280 nan 0.000 0.572 56 A N 0.684 123.506 122.820 0.003 0.000 2.565 56 A HA 0.411 4.719 4.320 -0.021 0.000 0.237 56 A C 0.937 178.328 177.584 -0.320 0.000 1.053 56 A CA 0.777 52.717 52.037 -0.162 0.000 0.755 56 A CB 0.095 19.006 19.000 -0.148 0.000 0.980 56 A HN 0.716 nan 8.150 nan 0.000 0.506 57 T N -0.200 114.041 114.554 -0.521 0.000 2.908 57 T HA 0.747 5.084 4.350 -0.021 0.000 0.290 57 T C -0.885 173.224 174.700 -0.985 0.000 1.034 57 T CA -0.544 61.218 62.100 -0.564 0.000 1.010 57 T CB 1.087 69.797 68.868 -0.263 0.000 1.068 57 T HN 0.496 nan 8.240 nan 0.000 0.481 58 Y N -0.285 119.794 120.300 -0.368 0.000 2.504 58 Y HA 0.650 5.188 4.550 -0.021 0.000 0.344 58 Y C -1.187 174.401 175.900 -0.521 0.000 1.023 58 Y CA -1.280 56.708 58.100 -0.187 0.000 1.020 58 Y CB 1.989 40.532 38.460 0.138 0.000 1.282 58 Y HN 0.724 nan 8.280 nan 0.000 0.454 59 Y N 0.277 120.720 120.300 0.239 0.000 2.524 59 Y HA 0.714 5.252 4.550 -0.022 0.000 0.347 59 Y C 0.088 176.058 175.900 0.117 0.000 1.005 59 Y CA -1.615 56.489 58.100 0.007 0.000 1.025 59 Y CB 1.791 40.257 38.460 0.011 0.000 1.275 59 Y HN 0.765 nan 8.280 nan 0.000 0.460 60 A N 1.859 124.761 122.820 0.137 0.000 2.483 60 A HA 0.132 4.440 4.320 -0.021 0.000 0.238 60 A C 1.181 178.864 177.584 0.164 0.000 1.070 60 A CA -0.270 51.923 52.037 0.261 0.000 0.770 60 A CB 0.329 19.438 19.000 0.181 0.000 1.008 60 A HN 0.884 nan 8.150 nan 0.000 0.497 61 E N 1.424 121.717 120.200 0.156 0.000 2.118 61 E HA -0.183 4.155 4.350 -0.021 0.000 0.195 61 E C 2.354 178.966 176.600 0.019 0.000 0.992 61 E CA 1.768 58.218 56.400 0.084 0.000 0.804 61 E CB -0.509 29.240 29.700 0.081 0.000 0.741 61 E HN 0.911 nan 8.360 nan 0.000 0.458 62 S N 0.366 116.075 115.700 0.014 0.000 2.465 62 S HA -0.125 4.333 4.470 -0.021 0.000 0.241 62 S C 1.893 176.404 174.600 -0.150 0.000 1.000 62 S CA 1.407 59.583 58.200 -0.040 0.000 0.964 62 S CB -0.300 62.893 63.200 -0.012 0.000 0.763 62 S HN 0.191 nan 8.310 nan 0.000 0.512 63 V N -2.083 117.700 119.914 -0.219 0.000 3.382 63 V HA 0.388 4.495 4.120 -0.021 0.000 0.296 63 V C 0.210 176.089 176.094 -0.358 0.000 1.529 63 V CA -0.470 61.543 62.300 -0.478 0.000 1.048 63 V CB -0.739 30.474 31.823 -1.018 0.000 0.878 63 V HN 0.505 nan 8.190 nan 0.000 0.442 64 K N 1.293 121.585 120.400 -0.180 0.000 2.448 64 K HA 0.560 4.868 4.320 -0.021 0.000 0.278 64 K C 1.112 177.600 176.600 -0.187 0.000 1.009 64 K CA 0.811 56.988 56.287 -0.184 0.000 0.995 64 K CB 0.752 33.233 32.500 -0.032 0.000 0.917 64 K HN 0.931 nan 8.250 nan 0.000 0.481 65 G N 2.746 111.405 108.800 -0.234 0.000 2.258 65 G HA2 -0.299 3.648 3.960 -0.021 0.000 0.233 65 G HA3 -0.299 3.648 3.960 -0.021 0.000 0.233 65 G C 0.886 175.710 174.900 -0.127 0.000 1.006 65 G CA 0.424 45.432 45.100 -0.154 0.000 0.620 65 G HN 0.652 nan 8.290 nan 0.000 0.511 66 K N -1.004 119.317 120.400 -0.131 0.000 2.350 66 K HA 0.403 4.711 4.320 -0.021 0.000 0.196 66 K C -0.012 176.735 176.600 0.246 0.000 1.084 66 K CA 0.061 56.355 56.287 0.012 0.000 0.967 66 K CB 0.446 32.936 32.500 -0.016 0.000 0.950 66 K HN 0.195 nan 8.250 nan 0.000 0.512 67 F N 1.020 120.846 119.950 -0.208 0.000 2.450 67 F HA 0.367 4.884 4.527 -0.017 0.000 0.332 67 F C 0.122 175.777 175.800 -0.241 0.000 1.093 67 F CA -1.163 56.738 58.000 -0.164 0.000 1.003 67 F CB 1.883 40.855 39.000 -0.046 0.000 1.151 67 F HN -0.325 nan 8.300 nan 0.000 0.474 68 T N 4.458 119.067 114.554 0.091 0.000 2.847 68 T HA 0.467 4.805 4.350 -0.021 0.000 0.291 68 T C -0.481 174.348 174.700 0.214 0.000 0.998 68 T CA -0.375 61.813 62.100 0.146 0.000 0.967 68 T CB 1.325 70.216 68.868 0.039 0.000 0.954 68 T HN 0.476 nan 8.240 nan 0.000 0.441 69 I N 3.778 124.568 120.570 0.368 0.000 2.385 69 I HA 0.653 4.810 4.170 -0.021 0.000 0.294 69 I C -0.051 176.196 176.117 0.216 0.000 0.988 69 I CA 0.022 61.491 61.300 0.283 0.000 1.265 69 I CB 0.763 38.928 38.000 0.275 0.000 1.388 69 I HN 0.796 nan 8.210 nan 0.000 0.480 70 S N 7.038 122.887 115.700 0.249 0.000 2.638 70 S HA 0.742 5.199 4.470 -0.021 0.000 0.274 70 S C -1.018 173.755 174.600 0.288 0.000 1.157 70 S CA -1.051 57.261 58.200 0.187 0.000 0.826 70 S CB 2.137 65.404 63.200 0.111 0.000 1.139 70 S HN 0.841 nan 8.310 nan 0.000 0.474 71 R N 0.036 120.640 120.500 0.172 0.000 2.651 71 R HA 0.658 4.985 4.340 -0.021 0.000 0.278 71 R C -2.193 174.198 176.300 0.151 0.000 1.010 71 R CA -0.657 55.586 56.100 0.238 0.000 0.896 71 R CB 1.614 32.088 30.300 0.289 0.000 1.211 71 R HN 0.572 nan 8.270 nan 0.000 0.456 72 D N 1.737 122.236 120.400 0.165 0.000 2.464 72 D HA 0.156 4.784 4.640 -0.021 0.000 0.243 72 D C -0.213 176.092 176.300 0.008 0.000 1.104 72 D CA -0.404 53.648 54.000 0.086 0.000 0.883 72 D CB 1.316 42.194 40.800 0.130 0.000 1.050 72 D HN 0.489 nan 8.370 nan 0.000 0.524 73 D N 0.983 121.476 120.400 0.154 0.000 2.144 73 D HA -0.179 4.448 4.640 -0.021 0.000 0.199 73 D C 1.976 178.318 176.300 0.070 0.000 0.984 73 D CA 1.134 55.284 54.000 0.249 0.000 0.834 73 D CB 0.077 41.080 40.800 0.339 0.000 0.955 73 D HN 0.505 nan 8.370 nan 0.000 0.465 74 S N 0.100 115.826 115.700 0.043 0.000 2.419 74 S HA -0.111 4.346 4.470 -0.021 0.000 0.233 74 S C 1.547 176.116 174.600 -0.051 0.000 1.016 74 S CA 0.814 59.021 58.200 0.011 0.000 0.974 74 S CB -0.096 63.119 63.200 0.025 0.000 0.786 74 S HN 0.190 nan 8.310 nan 0.000 0.492 75 K N 0.528 120.859 120.400 -0.115 0.000 2.358 75 K HA 0.331 4.638 4.320 -0.021 0.000 0.200 75 K C 0.009 176.413 176.600 -0.327 0.000 1.030 75 K CA 0.344 56.533 56.287 -0.163 0.000 1.097 75 K CB 0.412 32.844 32.500 -0.113 0.000 0.862 75 K HN 0.248 nan 8.250 nan 0.000 0.534 76 S N 1.278 116.652 115.700 -0.544 0.000 3.641 76 S HA -0.193 4.264 4.470 -0.021 0.000 0.346 76 S C -0.171 173.617 174.600 -1.352 0.000 1.074 76 S CA 0.761 58.302 58.200 -1.098 0.000 1.026 76 S CB -1.055 61.880 63.200 -0.442 0.000 0.908 76 S HN 0.453 nan 8.310 nan 0.000 0.479 77 R N 0.195 120.016 120.500 -1.132 0.000 2.534 77 R HA 0.698 5.025 4.340 -0.021 0.000 0.301 77 R C -0.833 175.160 176.300 -0.511 0.000 0.961 77 R CA -0.818 54.865 56.100 -0.694 0.000 0.871 77 R CB 0.816 30.797 30.300 -0.532 0.000 1.170 77 R HN 0.207 nan 8.270 nan 0.000 0.446 78 L N 4.111 125.174 121.223 -0.266 0.000 2.325 78 L HA 0.539 4.867 4.340 -0.021 0.000 0.278 78 L C -1.688 175.122 176.870 -0.100 0.000 1.023 78 L CA -0.308 54.545 54.840 0.021 0.000 0.811 78 L CB 1.242 43.388 42.059 0.145 0.000 1.249 78 L HN 0.582 nan 8.230 nan 0.000 0.431 79 Y N 4.253 124.772 120.300 0.365 0.000 2.536 79 Y HA 0.709 5.245 4.550 -0.022 0.000 0.347 79 Y C -0.927 175.115 175.900 0.237 0.000 1.000 79 Y CA -0.895 57.371 58.100 0.278 0.000 1.051 79 Y CB 1.936 40.451 38.460 0.092 0.000 1.259 79 Y HN 0.479 nan 8.280 nan 0.000 0.468 80 L N 2.660 123.875 121.223 -0.013 0.000 2.446 80 L HA 0.488 4.815 4.340 -0.021 0.000 0.268 80 L C -1.055 175.585 176.870 -0.384 0.000 0.975 80 L CA -0.633 53.968 54.840 -0.399 0.000 0.848 80 L CB 1.514 42.833 42.059 -1.234 0.000 1.225 80 L HN 0.685 nan 8.230 nan 0.000 0.410 81 Q N 4.406 124.058 119.800 -0.248 0.000 2.235 81 Q HA 0.873 5.201 4.340 -0.021 0.000 0.250 81 Q C -1.793 174.006 176.000 -0.335 0.000 0.909 81 Q CA 0.004 55.660 55.803 -0.245 0.000 0.910 81 Q CB 1.229 29.886 28.738 -0.136 0.000 1.223 81 Q HN 0.714 nan 8.270 nan 0.000 0.432 82 L N 2.925 124.189 121.223 0.068 0.000 2.765 82 L HA 0.454 4.782 4.340 -0.021 0.000 0.254 82 L C -1.078 175.835 176.870 0.072 0.000 0.939 82 L CA -0.913 53.985 54.840 0.096 0.000 0.949 82 L CB 1.600 43.696 42.059 0.063 0.000 1.521 82 L HN 0.591 nan 8.230 nan 0.000 0.434 83 R N -0.170 120.382 120.500 0.085 0.000 2.856 83 R HA 0.532 4.860 4.340 -0.021 0.000 0.258 83 R C 0.993 177.344 176.300 0.085 0.000 1.066 83 R CA -0.168 55.973 56.100 0.068 0.000 1.045 83 R CB 1.038 31.370 30.300 0.053 0.000 1.178 83 R HN 0.811 nan 8.270 nan 0.000 0.499 84 T N -1.446 113.154 114.554 0.077 0.000 2.759 84 T HA -0.182 4.155 4.350 -0.021 0.000 0.269 84 T C 1.239 175.999 174.700 0.100 0.000 1.042 84 T CA 1.586 63.740 62.100 0.090 0.000 1.140 84 T CB -0.134 68.782 68.868 0.080 0.000 0.864 84 T HN 0.679 nan 8.240 nan 0.000 0.455 85 E N 1.730 121.982 120.200 0.086 0.000 2.333 85 E HA -0.176 4.162 4.350 -0.021 0.000 0.198 85 E C 1.071 177.741 176.600 0.117 0.000 1.007 85 E CA 1.194 57.646 56.400 0.087 0.000 0.845 85 E CB -0.484 29.253 29.700 0.063 0.000 0.766 85 E HN 0.557 nan 8.360 nan 0.000 0.507 86 D N 1.545 122.036 120.400 0.151 0.000 2.349 86 D HA 0.003 4.630 4.640 -0.021 0.000 0.224 86 D C -0.011 176.464 176.300 0.293 0.000 1.029 86 D CA 0.386 54.536 54.000 0.250 0.000 0.879 86 D CB 0.032 41.012 40.800 0.300 0.000 0.906 86 D HN 0.066 nan 8.370 nan 0.000 0.528 87 T N 0.823 115.497 114.554 0.200 0.000 2.902 87 T HA 0.432 4.770 4.350 -0.021 0.000 0.301 87 T C 0.664 175.481 174.700 0.194 0.000 1.012 87 T CA 0.170 62.384 62.100 0.191 0.000 1.151 87 T CB 1.350 70.302 68.868 0.141 0.000 0.946 87 T HN 0.254 nan 8.240 nan 0.000 0.542 88 G N 1.884 110.821 108.800 0.228 0.000 2.315 88 G HA2 0.387 4.334 3.960 -0.021 0.000 0.294 88 G HA3 0.387 4.334 3.960 -0.021 0.000 0.294 88 G C -1.817 173.173 174.900 0.149 0.000 1.300 88 G CA -1.010 44.164 45.100 0.124 0.000 0.843 88 G HN 0.557 nan 8.290 nan 0.000 0.527 89 I N 0.913 121.494 120.570 0.017 0.000 2.325 89 I HA 0.339 4.497 4.170 -0.021 0.000 0.291 89 I C -0.766 175.276 176.117 -0.125 0.000 1.019 89 I CA -0.904 60.359 61.300 -0.061 0.000 1.302 89 I CB 0.295 38.169 38.000 -0.210 0.000 1.401 89 I HN 0.319 nan 8.210 nan 0.000 0.485 90 Y N 6.506 126.751 120.300 -0.092 0.000 2.335 90 Y HA 0.394 4.931 4.550 -0.021 0.000 0.339 90 Y C -0.281 175.726 175.900 0.180 0.000 0.987 90 Y CA -0.388 57.781 58.100 0.115 0.000 1.140 90 Y CB 0.853 39.363 38.460 0.083 0.000 1.173 90 Y HN 0.338 nan 8.280 nan 0.000 0.486 91 Y N 1.029 121.643 120.300 0.523 0.000 2.387 91 Y HA 0.420 4.957 4.550 -0.022 0.000 0.336 91 Y C 0.062 176.119 175.900 0.261 0.000 1.067 91 Y CA -1.077 57.279 58.100 0.427 0.000 1.114 91 Y CB 1.095 39.859 38.460 0.506 0.000 1.208 91 Y HN 0.500 nan 8.280 nan 0.000 0.458 92 c N 4.214 122.852 118.600 0.063 0.000 2.585 92 c HA 0.297 4.855 4.570 -0.021 0.000 0.406 92 c C -0.272 173.785 174.090 -0.056 0.000 1.312 92 c CA -0.453 55.642 56.329 -0.391 0.000 1.924 92 c CB -1.522 40.678 42.510 -0.515 0.000 2.578 92 c HN 0.618 nan 8.230 nan 0.000 0.580 93 F N 4.617 124.349 119.950 -0.363 0.000 2.539 93 F HA 0.604 5.117 4.527 -0.022 0.000 0.328 93 F C -1.094 174.516 175.800 -0.316 0.000 1.148 93 F CA -1.296 56.390 58.000 -0.522 0.000 0.940 93 F CB 0.664 39.179 39.000 -0.808 0.000 1.194 93 F HN 0.312 nan 8.300 nan 0.000 0.438 94 L N 8.781 129.648 121.223 -0.592 0.000 2.302 94 L HA 0.438 4.766 4.340 -0.021 0.000 0.285 94 L C -2.231 174.141 176.870 -0.829 0.000 1.090 94 L CA -1.880 52.677 54.840 -0.471 0.000 0.866 94 L CB 0.269 42.244 42.059 -0.140 0.000 1.244 94 L HN 0.410 nan 8.230 nan 0.000 0.435 95 P HA 0.149 nan 4.420 nan 0.000 0.268 95 P C -0.276 176.775 177.300 -0.414 0.000 1.204 95 P CA 0.052 62.612 63.100 -0.900 0.000 0.768 95 P CB 0.630 32.116 31.700 -0.356 0.000 0.842 102 Y N -0.440 119.834 120.300 -0.043 0.000 2.477 102 Y HA 0.572 5.113 4.550 -0.015 0.000 0.347 102 Y C -0.897 175.023 175.900 0.034 0.000 0.981 102 Y CA -1.038 57.083 58.100 0.035 0.000 1.033 102 Y CB 1.394 39.810 38.460 -0.072 0.000 1.245 102 Y HN -0.263 nan 8.280 nan 0.000 0.455 103 W N 0.723 122.186 121.300 0.272 0.000 2.761 103 W HA 0.713 5.359 4.660 -0.023 0.000 0.340 103 W C 0.427 177.047 176.519 0.168 0.000 1.072 103 W CA -0.963 56.508 57.345 0.211 0.000 1.215 103 W CB 1.759 31.248 29.460 0.048 0.000 1.420 103 W HN 0.741 nan 8.180 nan 0.000 0.519 104 G N 0.533 109.594 108.800 0.435 0.000 2.508 104 G HA2 0.209 4.157 3.960 -0.021 0.000 0.278 104 G HA3 0.209 4.157 3.960 -0.021 0.000 0.278 104 G C 0.529 175.689 174.900 0.433 0.000 1.389 104 G CA -0.288 45.016 45.100 0.339 0.000 1.050 104 G HN 0.596 nan 8.290 nan 0.000 0.522 105 Q N -1.195 118.793 119.800 0.313 0.000 2.402 105 Q HA 0.353 4.680 4.340 -0.021 0.000 0.206 105 Q C 0.831 176.973 176.000 0.235 0.000 0.919 105 Q CA 0.689 56.652 55.803 0.267 0.000 0.923 105 Q CB 0.224 29.047 28.738 0.142 0.000 1.048 105 Q HN 1.549 nan 8.270 nan 0.000 0.515 106 G N 0.593 109.480 108.800 0.146 0.000 2.785 106 G HA2 -0.163 3.784 3.960 -0.021 0.000 0.686 106 G HA3 -0.163 3.784 3.960 -0.021 0.000 0.686 106 G C -0.971 173.896 174.900 -0.054 0.000 1.155 106 G CA -0.133 44.819 45.100 -0.248 0.000 0.760 106 G HN 0.226 nan 8.290 nan 0.000 0.624 107 T N 0.086 114.638 114.554 -0.004 0.000 2.861 107 T HA 0.698 5.036 4.350 -0.021 0.000 0.287 107 T C 0.344 175.052 174.700 0.014 0.000 1.003 107 T CA 0.528 62.636 62.100 0.015 0.000 0.977 107 T CB 1.530 70.425 68.868 0.045 0.000 0.996 107 T HN 1.595 nan 8.240 nan 0.000 0.448 108 S N 3.075 118.765 115.700 -0.017 0.000 2.513 108 S HA 0.623 5.081 4.470 -0.021 0.000 0.276 108 S C -0.653 173.938 174.600 -0.015 0.000 1.254 108 S CA -0.516 57.682 58.200 -0.003 0.000 1.053 108 S CB 0.247 63.424 63.200 -0.038 0.000 0.958 108 S HN 0.571 nan 8.310 nan 0.000 0.491 109 V N 5.269 125.205 119.914 0.037 0.000 2.444 109 V HA 0.458 4.566 4.120 -0.021 0.000 0.294 109 V C -0.108 176.005 176.094 0.031 0.000 1.022 109 V CA -0.622 61.660 62.300 -0.029 0.000 0.850 109 V CB 1.902 33.624 31.823 -0.168 0.000 0.992 109 V HN 0.936 nan 8.190 nan 0.000 0.426 110 T N 4.467 119.020 114.554 -0.002 0.000 2.792 110 T HA 0.565 4.903 4.350 -0.021 0.000 0.280 110 T C -0.436 174.302 174.700 0.063 0.000 0.990 110 T CA -0.375 61.745 62.100 0.034 0.000 0.960 110 T CB 1.628 70.478 68.868 -0.031 0.000 0.939 110 T HN 0.328 nan 8.240 nan 0.000 0.439 111 V N 3.186 123.161 119.914 0.100 0.000 2.357 111 V HA 0.789 4.897 4.120 -0.021 0.000 0.284 111 V C -0.019 176.156 176.094 0.134 0.000 1.018 111 V CA -0.424 61.934 62.300 0.098 0.000 0.841 111 V CB 1.212 33.087 31.823 0.086 0.000 0.991 111 V HN 0.923 nan 8.190 nan 0.000 0.437 112 S N 2.542 118.328 115.700 0.144 0.000 2.558 112 S HA 0.329 4.787 4.470 -0.021 0.000 0.277 112 S C 0.720 175.388 174.600 0.113 0.000 1.143 112 S CA 0.140 58.441 58.200 0.168 0.000 0.865 112 S CB 2.068 65.479 63.200 0.353 0.000 1.102 112 S HN 0.932 nan 8.310 nan 0.000 0.454 113 S N 2.242 117.973 115.700 0.051 0.000 2.527 113 S HA 0.401 4.859 4.470 -0.021 0.000 0.222 113 S C 0.948 175.532 174.600 -0.026 0.000 0.985 113 S CA 0.325 58.534 58.200 0.014 0.000 0.921 113 S CB -0.292 62.905 63.200 -0.006 0.000 0.772 113 S HN 1.163 nan 8.310 nan 0.000 0.529 114 A N 2.224 124.987 122.820 -0.096 0.000 2.406 114 A HA 0.485 4.792 4.320 -0.021 0.000 0.243 114 A C 0.361 177.899 177.584 -0.076 0.000 1.082 114 A CA -0.284 51.592 52.037 -0.268 0.000 0.786 114 A CB 0.293 18.790 19.000 -0.838 0.000 1.029 114 A HN 0.243 nan 8.150 nan 0.000 0.495 115 K N 0.883 121.246 120.400 -0.061 0.000 2.098 115 K HA 0.357 4.665 4.320 -0.021 0.000 0.258 115 K C -0.002 176.746 176.600 0.246 0.000 0.973 115 K CA -0.223 56.116 56.287 0.087 0.000 0.898 115 K CB 1.148 33.674 32.500 0.044 0.000 1.057 115 K HN 0.714 nan 8.250 nan 0.000 0.447 116 T N 2.154 116.872 114.554 0.272 0.000 2.902 116 T HA 0.118 4.456 4.350 -0.021 0.000 0.301 116 T C -0.095 174.767 174.700 0.270 0.000 1.012 116 T CA 0.482 62.777 62.100 0.324 0.000 1.151 116 T CB 0.184 69.172 68.868 0.200 0.000 0.946 116 T HN 0.364 nan 8.240 nan 0.000 0.542 117 T N 6.280 121.038 114.554 0.341 0.000 2.928 117 T HA 0.467 4.805 4.350 -0.021 0.000 0.296 117 T C -2.649 172.190 174.700 0.232 0.000 1.000 117 T CA -1.239 61.002 62.100 0.234 0.000 0.989 117 T CB 2.012 70.993 68.868 0.187 0.000 1.005 117 T HN 0.305 nan 8.240 nan 0.000 0.442 118 P HA 0.339 nan 4.420 nan 0.000 0.277 118 P C -2.701 174.598 177.300 -0.000 0.000 1.240 118 P CA -1.843 61.321 63.100 0.107 0.000 0.798 118 P CB -0.201 31.560 31.700 0.101 0.000 0.979 119 P HA 0.105 nan 4.420 nan 0.000 0.274 119 P C -0.511 176.719 177.300 -0.118 0.000 1.231 119 P CA -0.007 63.037 63.100 -0.094 0.000 0.790 119 P CB 0.511 32.050 31.700 -0.269 0.000 0.951 120 S N 0.688 116.290 115.700 -0.164 0.000 2.442 120 S HA 0.359 4.817 4.470 -0.021 0.000 0.297 120 S C -0.081 174.154 174.600 -0.608 0.000 1.131 120 S CA -0.587 57.393 58.200 -0.367 0.000 1.092 120 S CB 0.621 63.613 63.200 -0.347 0.000 0.998 120 S HN 0.185 nan 8.310 nan 0.000 0.478 121 V N 4.962 124.543 119.914 -0.556 0.000 2.384 121 V HA 0.446 4.554 4.120 -0.021 0.000 0.287 121 V C -1.311 174.548 176.094 -0.392 0.000 1.020 121 V CA -0.644 61.406 62.300 -0.417 0.000 0.850 121 V CB 0.449 32.136 31.823 -0.226 0.000 0.987 121 V HN 0.757 nan 8.190 nan 0.000 0.436 122 Y N 5.895 126.203 120.300 0.014 0.000 2.409 122 Y HA 0.562 5.100 4.550 -0.019 0.000 0.343 122 Y C -2.211 173.712 175.900 0.038 0.000 0.973 122 Y CA -3.375 54.741 58.100 0.027 0.000 1.064 122 Y CB 1.893 40.373 38.460 0.034 0.000 1.207 122 Y HN 0.418 nan 8.280 nan 0.000 0.452 123 P HA 0.213 nan 4.420 nan 0.000 0.275 123 P C -0.919 176.467 177.300 0.143 0.000 1.227 123 P CA -0.057 63.138 63.100 0.159 0.000 0.781 123 P CB 1.325 33.113 31.700 0.147 0.000 0.906 124 L N 2.453 123.750 121.223 0.123 0.000 2.318 124 L HA 0.645 4.972 4.340 -0.021 0.000 0.277 124 L C 0.303 177.184 176.870 0.018 0.000 1.008 124 L CA -0.600 54.286 54.840 0.078 0.000 0.846 124 L CB 1.323 43.431 42.059 0.083 0.000 1.220 124 L HN 0.389 nan 8.230 nan 0.000 0.423 125 A N 4.483 127.321 122.820 0.030 0.000 2.374 125 A HA 0.926 5.234 4.320 -0.021 0.000 0.317 125 A C -2.565 175.044 177.584 0.042 0.000 1.094 125 A CA -1.509 50.537 52.037 0.015 0.000 0.765 125 A CB 1.052 20.135 19.000 0.139 0.000 1.268 125 A HN 0.426 nan 8.150 nan 0.000 0.438 126 P HA 0.285 nan 4.420 nan 0.000 0.266 126 P C 0.750 178.100 177.300 0.082 0.000 1.195 126 P CA 0.375 63.511 63.100 0.059 0.000 0.768 126 P CB 0.514 32.264 31.700 0.084 0.000 0.838 137 M N 2.227 121.837 119.600 0.016 0.000 2.662 137 M HA 0.718 5.185 4.480 -0.021 0.000 0.310 137 M C -0.789 175.518 176.300 0.011 0.000 1.204 137 M CA -0.708 54.596 55.300 0.007 0.000 0.891 137 M CB 1.426 34.020 32.600 -0.010 0.000 1.732 137 M HN 0.199 nan 8.290 nan 0.000 0.467 138 V N 0.835 120.745 119.914 -0.006 0.000 2.789 138 V HA 0.692 4.799 4.120 -0.021 0.000 0.311 138 V C -1.024 174.993 176.094 -0.129 0.000 1.073 138 V CA -0.134 62.150 62.300 -0.026 0.000 0.921 138 V CB 2.454 34.316 31.823 0.065 0.000 1.009 138 V HN 0.948 nan 8.190 nan 0.000 0.426 139 T N 7.800 122.266 114.554 -0.147 0.000 2.779 139 T HA 0.675 5.012 4.350 -0.021 0.000 0.280 139 T C -0.432 174.109 174.700 -0.265 0.000 0.987 139 T CA -0.164 61.817 62.100 -0.198 0.000 0.966 139 T CB 0.918 69.719 68.868 -0.111 0.000 0.933 139 T HN 0.553 nan 8.240 nan 0.000 0.442 140 L N 1.655 122.651 121.223 -0.379 0.000 2.235 140 L HA 1.002 5.330 4.340 -0.021 0.000 0.260 140 L C 0.634 177.358 176.870 -0.244 0.000 1.025 140 L CA -1.059 53.549 54.840 -0.387 0.000 0.836 140 L CB 2.031 43.721 42.059 -0.615 0.000 1.395 140 L HN 0.799 nan 8.230 nan 0.000 0.443 141 G N -1.098 107.685 108.800 -0.028 0.000 2.550 141 G HA2 0.538 4.485 3.960 -0.021 0.000 0.293 141 G HA3 0.538 4.485 3.960 -0.021 0.000 0.293 141 G C -2.317 172.820 174.900 0.395 0.000 1.402 141 G CA -0.327 44.911 45.100 0.231 0.000 0.784 141 G HN 0.573 nan 8.290 nan 0.000 0.482 142 c N -0.364 118.456 118.600 0.368 0.000 2.609 142 c HA 0.704 5.262 4.570 -0.021 0.000 0.313 142 c C -0.587 173.594 174.090 0.151 0.000 1.175 142 c CA -0.580 55.852 56.329 0.172 0.000 1.434 142 c CB 0.821 43.306 42.510 -0.042 0.000 2.005 142 c HN 0.800 nan 8.230 nan 0.000 0.471 143 L N 4.771 126.080 121.223 0.144 0.000 2.272 143 L HA 0.753 5.081 4.340 -0.021 0.000 0.289 143 L C -0.695 176.221 176.870 0.076 0.000 1.032 143 L CA 0.167 55.101 54.840 0.158 0.000 0.810 143 L CB 1.270 43.468 42.059 0.232 0.000 1.205 143 L HN 0.495 nan 8.230 nan 0.000 0.422 144 V N 5.670 125.630 119.914 0.076 0.000 2.326 144 V HA 0.492 4.599 4.120 -0.021 0.000 0.281 144 V C -0.130 176.064 176.094 0.167 0.000 1.015 144 V CA -0.654 61.659 62.300 0.023 0.000 0.823 144 V CB 0.977 32.783 31.823 -0.028 0.000 1.009 144 V HN 0.774 nan 8.190 nan 0.000 0.436 145 K N 2.922 123.382 120.400 0.100 0.000 2.316 145 K HA 0.673 4.981 4.320 -0.021 0.000 0.251 145 K C 0.673 177.361 176.600 0.147 0.000 0.934 145 K CA 0.144 56.523 56.287 0.154 0.000 0.802 145 K CB 1.833 34.442 32.500 0.182 0.000 1.171 145 K HN 0.872 nan 8.250 nan 0.000 0.426 146 G N 2.569 111.430 108.800 0.103 0.000 2.182 146 G HA2 -0.260 3.687 3.960 -0.021 0.000 0.248 146 G HA3 -0.260 3.687 3.960 -0.021 0.000 0.248 146 G C -0.776 174.185 174.900 0.102 0.000 1.042 146 G CA 0.825 45.966 45.100 0.068 0.000 0.775 146 G HN 0.623 nan 8.290 nan 0.000 0.501 147 Y N -1.918 118.404 120.300 0.037 0.000 2.528 147 Y HA 0.884 5.423 4.550 -0.020 0.000 0.335 147 Y C -0.479 175.574 175.900 0.254 0.000 1.093 147 Y CA -3.114 54.975 58.100 -0.018 0.000 1.134 147 Y CB 1.482 39.717 38.460 -0.374 0.000 1.253 147 Y HN 0.435 nan 8.280 nan 0.000 0.478 148 F N 3.254 123.340 119.950 0.227 0.000 2.650 148 F HA 0.616 5.131 4.527 -0.019 0.000 0.310 148 F C -2.992 173.068 175.800 0.433 0.000 1.112 148 F CA -2.182 56.012 58.000 0.323 0.000 0.986 148 F CB 2.332 41.432 39.000 0.168 0.000 1.285 148 F HN 0.460 nan 8.300 nan 0.000 0.440 149 P HA 0.194 nan 4.420 nan 0.000 0.284 149 P C -0.894 176.337 177.300 -0.115 0.000 1.292 149 P CA -0.236 62.312 63.100 -0.919 0.000 0.800 149 P CB 0.952 32.136 31.700 -0.859 0.000 1.188 150 E N 0.330 120.318 120.200 -0.354 0.000 2.422 150 E HA 0.119 4.456 4.350 -0.021 0.000 0.260 150 E C -1.775 174.761 176.600 -0.107 0.000 1.108 150 E CA -0.624 55.644 56.400 -0.220 0.000 0.943 150 E CB -0.373 29.061 29.700 -0.443 0.000 0.961 150 E HN 0.433 nan 8.360 nan 0.000 0.443 151 P HA 0.286 nan 4.420 nan 0.000 0.288 151 P C -0.831 176.460 177.300 -0.015 0.000 1.297 151 P CA -0.592 62.484 63.100 -0.041 0.000 0.864 151 P CB 1.205 32.870 31.700 -0.059 0.000 1.237 152 V N -3.355 116.488 119.914 -0.120 0.000 2.919 152 V HA 0.889 4.997 4.120 -0.021 0.000 0.316 152 V C -0.268 175.750 176.094 -0.128 0.000 1.077 152 V CA -0.761 61.423 62.300 -0.194 0.000 0.977 152 V CB 1.188 32.729 31.823 -0.470 0.000 1.039 152 V HN 0.763 nan 8.190 nan 0.000 0.441 153 T N -0.162 114.319 114.554 -0.122 0.000 2.829 153 T HA 0.797 5.135 4.350 -0.021 0.000 0.280 153 T C -0.686 173.935 174.700 -0.133 0.000 0.999 153 T CA -0.662 61.379 62.100 -0.099 0.000 0.983 153 T CB 1.396 70.219 68.868 -0.074 0.000 0.968 153 T HN 0.885 nan 8.240 nan 0.000 0.446 154 V N 3.663 123.501 119.914 -0.126 0.000 2.487 154 V HA 0.739 4.847 4.120 -0.021 0.000 0.298 154 V C 0.531 176.509 176.094 -0.194 0.000 1.028 154 V CA -0.668 61.511 62.300 -0.201 0.000 0.860 154 V CB 1.539 33.245 31.823 -0.194 0.000 0.991 154 V HN 1.282 nan 8.190 nan 0.000 0.427 155 T N 0.234 114.622 114.554 -0.278 0.000 2.926 155 T HA 0.757 5.095 4.350 -0.021 0.000 0.289 155 T C -1.338 173.124 174.700 -0.397 0.000 1.054 155 T CA -0.758 61.228 62.100 -0.190 0.000 1.015 155 T CB 1.944 70.766 68.868 -0.076 0.000 1.167 155 T HN 0.451 nan 8.240 nan 0.000 0.526 156 W N 0.523 121.805 121.300 -0.031 0.000 2.739 156 W HA 0.539 5.187 4.660 -0.020 0.000 0.331 156 W C -0.154 176.355 176.519 -0.016 0.000 1.049 156 W CA -0.507 56.821 57.345 -0.029 0.000 1.234 156 W CB 1.046 30.480 29.460 -0.043 0.000 1.404 156 W HN 0.781 nan 8.180 nan 0.000 0.477 157 N N 1.989 120.812 118.700 0.205 0.000 2.705 157 N HA -0.241 4.487 4.740 -0.021 0.000 0.255 157 N C 0.161 175.713 175.510 0.070 0.000 1.008 157 N CA 1.724 54.849 53.050 0.125 0.000 0.742 157 N CB -1.570 36.999 38.487 0.137 0.000 0.906 157 N HN 0.558 nan 8.380 nan 0.000 0.541 158 S N -3.083 112.635 115.700 0.029 0.000 3.587 158 S HA -0.152 4.306 4.470 -0.021 0.000 0.337 158 S C 1.372 175.982 174.600 0.016 0.000 1.119 158 S CA 1.754 59.957 58.200 0.005 0.000 0.976 158 S CB -1.608 61.596 63.200 0.007 0.000 0.922 158 S HN 1.665 nan 8.310 nan 0.000 0.503 159 G N -0.848 107.973 108.800 0.036 0.000 2.195 159 G HA2 -0.333 3.615 3.960 -0.021 0.000 0.246 159 G HA3 -0.333 3.615 3.960 -0.021 0.000 0.246 159 G C 0.872 175.806 174.900 0.056 0.000 0.984 159 G CA 0.721 45.847 45.100 0.044 0.000 0.633 159 G HN 0.810 nan 8.290 nan 0.000 0.525 160 S N -0.550 115.186 115.700 0.060 0.000 2.357 160 S HA 0.144 4.601 4.470 -0.021 0.000 0.221 160 S C 1.224 175.860 174.600 0.060 0.000 1.031 160 S CA 0.726 58.958 58.200 0.053 0.000 0.982 160 S CB -0.015 63.215 63.200 0.050 0.000 0.853 160 S HN 0.534 nan 8.310 nan 0.000 0.458 161 L N 2.981 124.258 121.223 0.090 0.000 2.363 161 L HA 0.157 4.485 4.340 -0.021 0.000 0.286 161 L C 0.714 177.629 176.870 0.076 0.000 1.106 161 L CA -0.172 54.713 54.840 0.076 0.000 0.859 161 L CB 0.456 42.577 42.059 0.103 0.000 1.223 161 L HN 0.295 nan 8.230 nan 0.000 0.446 162 S N 0.349 116.070 115.700 0.034 0.000 2.554 162 S HA 0.073 4.530 4.470 -0.021 0.000 0.227 162 S C 0.763 175.360 174.600 -0.004 0.000 1.050 162 S CA -0.146 58.073 58.200 0.032 0.000 0.927 162 S CB 0.367 63.587 63.200 0.033 0.000 0.859 162 S HN 0.530 nan 8.310 nan 0.000 0.494 163 S N 0.877 116.563 115.700 -0.023 0.000 2.584 163 S HA 0.511 4.968 4.470 -0.021 0.000 0.273 163 S C 1.185 175.738 174.600 -0.079 0.000 1.311 163 S CA 0.529 58.708 58.200 -0.036 0.000 1.034 163 S CB 0.238 63.422 63.200 -0.027 0.000 0.939 163 S HN 1.588 nan 8.310 nan 0.000 0.513 164 G N 2.023 110.778 108.800 -0.074 0.000 2.198 164 G HA2 -0.185 3.763 3.960 -0.021 0.000 0.260 164 G HA3 -0.185 3.763 3.960 -0.021 0.000 0.260 164 G C -0.119 174.651 174.900 -0.216 0.000 1.025 164 G CA 0.293 45.323 45.100 -0.117 0.000 0.769 164 G HN 0.988 nan 8.290 nan 0.000 0.507 165 V N 2.810 122.621 119.914 -0.173 0.000 2.513 165 V HA 0.790 4.897 4.120 -0.021 0.000 0.299 165 V C 0.342 176.344 176.094 -0.153 0.000 1.035 165 V CA -0.482 61.680 62.300 -0.230 0.000 0.889 165 V CB 1.677 33.450 31.823 -0.084 0.000 0.988 165 V HN 0.610 nan 8.190 nan 0.000 0.440 166 H N 0.895 119.885 119.070 -0.134 0.000 3.012 166 H HA 0.634 5.177 4.556 -0.021 0.000 0.367 166 H C -1.382 173.796 175.328 -0.251 0.000 1.211 166 H CA -0.798 55.129 56.048 -0.203 0.000 1.139 166 H CB 2.195 31.773 29.762 -0.307 0.000 1.838 166 H HN 0.438 nan 8.280 nan 0.000 0.550 167 T N 2.493 117.003 114.554 -0.073 0.000 2.824 167 T HA 0.352 4.690 4.350 -0.021 0.000 0.282 167 T C -0.342 174.291 174.700 -0.111 0.000 0.993 167 T CA -0.540 61.535 62.100 -0.041 0.000 0.967 167 T CB 0.633 69.531 68.868 0.051 0.000 0.960 167 T HN 0.285 nan 8.240 nan 0.000 0.441 168 F N 3.199 123.243 119.950 0.157 0.000 2.399 168 F HA 0.376 4.891 4.527 -0.020 0.000 0.342 168 F C -1.674 174.184 175.800 0.098 0.000 1.106 168 F CA -2.225 55.848 58.000 0.122 0.000 1.196 168 F CB 0.117 39.191 39.000 0.122 0.000 1.163 168 F HN 0.318 nan 8.300 nan 0.000 0.547 169 P HA 0.059 nan 4.420 nan 0.000 0.265 169 P C -0.792 176.625 177.300 0.196 0.000 1.187 169 P CA -0.157 63.046 63.100 0.172 0.000 0.766 169 P CB 0.399 32.183 31.700 0.140 0.000 0.820 170 A N 2.951 125.875 122.820 0.173 0.000 2.445 170 A HA 0.353 4.660 4.320 -0.021 0.000 0.242 170 A C -0.189 177.538 177.584 0.238 0.000 1.075 170 A CA -0.059 52.106 52.037 0.214 0.000 0.777 170 A CB 0.085 19.194 19.000 0.182 0.000 1.013 170 A HN 0.382 nan 8.150 nan 0.000 0.493 171 V N 3.055 123.104 119.914 0.225 0.000 2.495 171 V HA 0.328 4.436 4.120 -0.021 0.000 0.298 171 V C -0.437 175.711 176.094 0.090 0.000 1.031 171 V CA -0.583 61.810 62.300 0.155 0.000 0.871 171 V CB 1.396 33.268 31.823 0.083 0.000 0.988 171 V HN 0.804 nan 8.190 nan 0.000 0.432 172 L N 4.789 125.995 121.223 -0.028 0.000 2.276 172 L HA 0.544 4.872 4.340 -0.021 0.000 0.286 172 L C -0.233 176.518 176.870 -0.199 0.000 1.061 172 L CA 0.641 55.265 54.840 -0.360 0.000 0.807 172 L CB 1.002 42.788 42.059 -0.455 0.000 1.177 172 L HN 0.827 nan 8.230 nan 0.000 0.429 173 Q N 2.932 122.610 119.800 -0.203 0.000 2.285 173 Q HA 0.418 4.746 4.340 -0.021 0.000 0.269 173 Q C -0.418 175.494 176.000 -0.147 0.000 1.030 173 Q CA -0.407 55.315 55.803 -0.135 0.000 0.788 173 Q CB 1.575 30.265 28.738 -0.079 0.000 1.266 173 Q HN 0.773 nan 8.270 nan 0.000 0.438 174 S N 3.755 119.377 115.700 -0.131 0.000 3.706 174 S HA -0.155 4.302 4.470 -0.021 0.000 0.363 174 S C -0.424 174.077 174.600 -0.166 0.000 0.999 174 S CA 0.980 59.107 58.200 -0.122 0.000 1.143 174 S CB -1.216 61.932 63.200 -0.087 0.000 0.902 174 S HN 1.011 nan 8.310 nan 0.000 0.476 175 D N -1.707 118.558 120.400 -0.226 0.000 3.079 175 D HA -0.201 4.426 4.640 -0.021 0.000 0.214 175 D C -0.079 176.041 176.300 -0.299 0.000 1.145 175 D CA 1.748 55.546 54.000 -0.338 0.000 0.958 175 D CB -1.191 39.389 40.800 -0.367 0.000 1.117 175 D HN 0.688 nan 8.370 nan 0.000 0.416 176 L N -0.604 120.475 121.223 -0.239 0.000 2.388 176 L HA 0.514 4.841 4.340 -0.021 0.000 0.264 176 L C -0.365 176.312 176.870 -0.322 0.000 0.998 176 L CA -1.107 53.630 54.840 -0.172 0.000 0.817 176 L CB 1.553 43.561 42.059 -0.085 0.000 1.338 176 L HN -0.232 nan 8.230 nan 0.000 0.414 177 Y N 0.071 120.169 120.300 -0.338 0.000 2.387 177 Y HA 0.579 5.117 4.550 -0.019 0.000 0.330 177 Y C 0.272 175.886 175.900 -0.477 0.000 1.133 177 Y CA -0.344 57.445 58.100 -0.517 0.000 1.152 177 Y CB 2.236 40.109 38.460 -0.978 0.000 1.215 177 Y HN 0.392 nan 8.280 nan 0.000 0.466 178 T N 4.675 119.232 114.554 0.005 0.000 2.893 178 T HA 0.699 5.037 4.350 -0.021 0.000 0.293 178 T C -1.366 173.459 174.700 0.208 0.000 1.027 178 T CA -0.688 61.488 62.100 0.127 0.000 0.988 178 T CB 1.279 70.203 68.868 0.094 0.000 1.043 178 T HN 0.478 nan 8.240 nan 0.000 0.461 179 L N -0.147 121.237 121.223 0.270 0.000 2.502 179 L HA 1.035 5.363 4.340 -0.021 0.000 0.253 179 L C -0.625 176.377 176.870 0.220 0.000 1.070 179 L CA -0.962 54.024 54.840 0.245 0.000 0.871 179 L CB 1.544 43.763 42.059 0.267 0.000 1.487 179 L HN 0.682 nan 8.230 nan 0.000 0.408 180 S N -0.881 114.984 115.700 0.274 0.000 2.595 180 S HA 0.878 5.336 4.470 -0.021 0.000 0.281 180 S C -0.797 174.053 174.600 0.416 0.000 1.117 180 S CA -0.471 57.904 58.200 0.293 0.000 0.873 180 S CB 1.432 64.776 63.200 0.242 0.000 1.108 180 S HN 1.057 nan 8.310 nan 0.000 0.477 181 S N 0.428 116.336 115.700 0.348 0.000 2.526 181 S HA 0.750 5.207 4.470 -0.021 0.000 0.293 181 S C -0.911 173.908 174.600 0.365 0.000 1.092 181 S CA -0.475 57.936 58.200 0.352 0.000 0.980 181 S CB 1.559 64.968 63.200 0.348 0.000 1.048 181 S HN 0.905 nan 8.310 nan 0.000 0.483 182 S N 2.909 118.670 115.700 0.101 0.000 2.454 182 S HA 0.750 5.208 4.470 -0.021 0.000 0.306 182 S C -1.161 173.150 174.600 -0.481 0.000 1.100 182 S CA -0.526 57.578 58.200 -0.159 0.000 1.087 182 S CB 1.232 64.267 63.200 -0.276 0.000 1.019 182 S HN 0.776 nan 8.310 nan 0.000 0.480 183 V N 4.796 124.321 119.914 -0.648 0.000 2.638 183 V HA 0.710 4.818 4.120 -0.021 0.000 0.306 183 V C -0.842 174.931 176.094 -0.536 0.000 1.052 183 V CA -0.163 61.655 62.300 -0.803 0.000 0.885 183 V CB 2.269 33.194 31.823 -1.496 0.000 0.999 183 V HN 0.967 nan 8.190 nan 0.000 0.424 184 T N 6.373 120.696 114.554 -0.385 0.000 2.786 184 T HA 0.676 5.013 4.350 -0.021 0.000 0.283 184 T C -0.560 174.020 174.700 -0.199 0.000 0.992 184 T CA -0.311 61.640 62.100 -0.248 0.000 0.954 184 T CB 1.275 70.046 68.868 -0.161 0.000 0.934 184 T HN 1.057 nan 8.240 nan 0.000 0.440 185 V N 1.705 121.522 119.914 -0.162 0.000 3.040 185 V HA 0.821 4.929 4.120 -0.021 0.000 0.312 185 V C -3.110 172.966 176.094 -0.030 0.000 1.115 185 V CA -3.429 58.816 62.300 -0.093 0.000 0.998 185 V CB 1.774 33.546 31.823 -0.084 0.000 1.042 185 V HN 0.449 nan 8.190 nan 0.000 0.433 186 P HA 0.184 nan 4.420 nan 0.000 0.268 186 P C 0.931 178.267 177.300 0.060 0.000 1.205 186 P CA 0.411 63.525 63.100 0.022 0.000 0.771 186 P CB 0.832 32.545 31.700 0.020 0.000 0.858 187 S N 0.538 116.277 115.700 0.066 0.000 2.474 187 S HA -0.136 4.322 4.470 -0.021 0.000 0.235 187 S C 1.633 176.282 174.600 0.080 0.000 0.997 187 S CA 1.220 59.482 58.200 0.103 0.000 0.949 187 S CB -1.268 61.983 63.200 0.085 0.000 0.766 187 S HN 0.505 nan 8.310 nan 0.000 0.517 188 S N 1.837 117.568 115.700 0.052 0.000 2.474 188 S HA -0.095 4.362 4.470 -0.021 0.000 0.235 188 S C 1.836 176.461 174.600 0.042 0.000 0.997 188 S CA 1.124 59.345 58.200 0.034 0.000 0.949 188 S CB -1.117 62.096 63.200 0.023 0.000 0.766 188 S HN 0.834 nan 8.310 nan 0.000 0.517 189 T N -4.219 110.381 114.554 0.076 0.000 3.037 189 T HA 0.220 4.558 4.350 -0.021 0.000 0.252 189 T C -0.127 174.671 174.700 0.162 0.000 1.073 189 T CA -0.415 61.741 62.100 0.092 0.000 1.091 189 T CB -0.269 68.648 68.868 0.082 0.000 0.935 189 T HN 0.568 nan 8.240 nan 0.000 0.488 190 W N 2.506 123.798 121.300 -0.012 0.000 2.998 190 W HA 0.553 5.200 4.660 -0.021 0.000 0.335 190 W C -2.563 173.953 176.519 -0.004 0.000 1.110 190 W CA -2.309 55.032 57.345 -0.006 0.000 1.230 190 W CB 2.198 31.648 29.460 -0.016 0.000 1.405 190 W HN -0.232 nan 8.180 nan 0.000 0.493 191 P HA -0.021 nan 4.420 nan 0.000 0.257 191 P C 1.180 178.203 177.300 -0.462 0.000 1.281 191 P CA 0.857 63.211 63.100 -1.244 0.000 0.826 191 P CB 0.236 31.033 31.700 -1.504 0.000 1.237 192 S N -0.897 114.662 115.700 -0.236 0.000 2.387 192 S HA -0.125 4.332 4.470 -0.021 0.000 0.230 192 S C 0.898 175.458 174.600 -0.067 0.000 1.035 192 S CA 0.932 59.060 58.200 -0.120 0.000 1.014 192 S CB -0.550 62.612 63.200 -0.063 0.000 0.836 192 S HN 0.145 nan 8.310 nan 0.000 0.466 193 E N 1.227 121.415 120.200 -0.020 0.000 2.320 193 E HA 0.418 4.755 4.350 -0.021 0.000 0.264 193 E C -0.445 176.218 176.600 0.105 0.000 0.923 193 E CA -0.436 55.986 56.400 0.036 0.000 0.796 193 E CB 1.648 31.382 29.700 0.055 0.000 1.262 193 E HN 0.449 nan 8.360 nan 0.000 0.428 194 T N -2.029 112.598 114.554 0.121 0.000 2.910 194 T HA 0.488 4.826 4.350 -0.021 0.000 0.293 194 T C 0.097 174.951 174.700 0.256 0.000 1.015 194 T CA -0.629 61.585 62.100 0.191 0.000 1.094 194 T CB 0.637 69.584 68.868 0.132 0.000 0.968 194 T HN 0.113 nan 8.240 nan 0.000 0.521 195 V N 2.896 123.018 119.914 0.347 0.000 2.525 195 V HA 0.575 4.683 4.120 -0.021 0.000 0.299 195 V C -0.139 176.147 176.094 0.320 0.000 1.034 195 V CA -0.672 61.806 62.300 0.296 0.000 0.863 195 V CB 2.059 33.977 31.823 0.159 0.000 0.999 195 V HN 1.183 nan 8.190 nan 0.000 0.423 196 T N 3.666 118.410 114.554 0.316 0.000 2.879 196 T HA 0.376 4.713 4.350 -0.021 0.000 0.290 196 T C -0.341 174.376 174.700 0.027 0.000 0.993 196 T CA -0.417 61.786 62.100 0.172 0.000 0.975 196 T CB 1.223 70.148 68.868 0.094 0.000 0.981 196 T HN 0.966 nan 8.240 nan 0.000 0.439 197 c N 3.394 121.817 118.600 -0.296 0.000 2.365 197 c HA 0.780 5.338 4.570 -0.021 0.000 0.351 197 c C -0.159 173.660 174.090 -0.452 0.000 1.240 197 c CA -0.997 54.826 56.329 -0.844 0.000 2.062 197 c CB -0.848 40.767 42.510 -1.492 0.000 2.387 197 c HN 0.907 nan 8.230 nan 0.000 0.537 198 N N 1.966 120.403 118.700 -0.437 0.000 2.407 198 N HA 0.643 5.371 4.740 -0.021 0.000 0.277 198 N C -1.252 174.100 175.510 -0.263 0.000 0.995 198 N CA -0.531 52.364 53.050 -0.258 0.000 0.903 198 N CB 1.973 40.357 38.487 -0.172 0.000 1.218 198 N HN 0.646 nan 8.380 nan 0.000 0.487 199 V N 0.881 120.668 119.914 -0.212 0.000 2.540 199 V HA 0.851 4.959 4.120 -0.021 0.000 0.302 199 V C -0.505 175.500 176.094 -0.148 0.000 1.035 199 V CA -0.833 61.345 62.300 -0.203 0.000 0.873 199 V CB 1.505 33.196 31.823 -0.220 0.000 0.992 199 V HN 0.804 nan 8.190 nan 0.000 0.428 200 A N 2.965 125.705 122.820 -0.133 0.000 2.330 200 A HA 0.700 5.007 4.320 -0.021 0.000 0.313 200 A C -0.804 176.744 177.584 -0.061 0.000 1.124 200 A CA -0.480 51.504 52.037 -0.089 0.000 0.774 200 A CB 0.829 19.780 19.000 -0.081 0.000 1.198 200 A HN 0.988 nan 8.150 nan 0.000 0.465 201 H N 5.638 124.611 119.070 -0.162 0.000 2.786 201 H HA 0.285 4.830 4.556 -0.019 0.000 0.284 201 H C -2.103 173.165 175.328 -0.099 0.000 1.104 201 H CA -2.035 53.915 56.048 -0.164 0.000 1.339 201 H CB 1.964 31.619 29.762 -0.177 0.000 1.427 201 H HN 0.469 nan 8.280 nan 0.000 0.497 202 P HA -0.130 nan 4.420 nan 0.000 0.216 202 P C 1.390 178.517 177.300 -0.288 0.000 1.153 202 P CA 1.293 64.265 63.100 -0.214 0.000 0.848 202 P CB 0.234 31.835 31.700 -0.164 0.000 0.787 203 A N 0.978 123.497 122.820 -0.502 0.000 1.948 203 A HA -0.186 4.122 4.320 -0.021 0.000 0.220 203 A C 2.249 179.687 177.584 -0.243 0.000 1.177 203 A CA 2.597 54.398 52.037 -0.395 0.000 0.636 203 A CB -1.471 17.251 19.000 -0.463 0.000 0.815 203 A HN 0.437 nan 8.150 nan 0.000 0.449 204 S N -2.022 113.535 115.700 -0.238 0.000 2.557 204 S HA 0.274 4.732 4.470 -0.021 0.000 0.223 204 S C 0.517 175.114 174.600 -0.005 0.000 0.969 204 S CA 0.640 58.846 58.200 0.009 0.000 0.927 204 S CB -0.398 62.939 63.200 0.229 0.000 0.806 204 S HN 0.595 nan 8.310 nan 0.000 0.489 205 S N 2.398 118.062 115.700 -0.060 0.000 3.336 205 S HA -0.122 4.336 4.470 -0.021 0.000 0.362 205 S C 0.285 174.874 174.600 -0.018 0.000 0.941 205 S CA 0.967 59.140 58.200 -0.046 0.000 1.297 205 S CB -2.004 61.171 63.200 -0.041 0.000 0.915 205 S HN 1.024 nan 8.310 nan 0.000 0.527 206 T N -0.675 113.875 114.554 -0.006 0.000 2.829 206 T HA 0.741 5.079 4.350 -0.021 0.000 0.280 206 T C -0.695 173.991 174.700 -0.023 0.000 0.999 206 T CA -0.939 61.162 62.100 0.001 0.000 0.983 206 T CB 2.139 71.029 68.868 0.036 0.000 0.968 206 T HN 0.259 nan 8.240 nan 0.000 0.446 207 K N 2.026 122.405 120.400 -0.034 0.000 2.578 207 K HA 0.618 4.926 4.320 -0.021 0.000 0.250 207 K C -1.648 174.919 176.600 -0.055 0.000 0.955 207 K CA -0.691 55.565 56.287 -0.051 0.000 0.825 207 K CB 2.201 34.675 32.500 -0.044 0.000 1.151 207 K HN 0.529 nan 8.250 nan 0.000 0.432 208 V N 2.831 122.699 119.914 -0.078 0.000 2.588 208 V HA 0.351 4.459 4.120 -0.021 0.000 0.304 208 V C -0.970 175.066 176.094 -0.096 0.000 1.042 208 V CA -0.968 61.284 62.300 -0.080 0.000 0.877 208 V CB 2.052 33.818 31.823 -0.095 0.000 0.996 208 V HN 0.685 nan 8.190 nan 0.000 0.425 209 D N 3.518 123.875 120.400 -0.072 0.000 2.308 209 D HA 0.487 5.115 4.640 -0.021 0.000 0.242 209 D C -0.458 175.809 176.300 -0.055 0.000 1.059 209 D CA -0.587 53.368 54.000 -0.075 0.000 0.830 209 D CB 2.348 43.120 40.800 -0.046 0.000 1.161 209 D HN 0.336 nan 8.370 nan 0.000 0.494 210 K N 1.857 122.215 120.400 -0.070 0.000 2.483 210 K HA 0.206 4.514 4.320 -0.021 0.000 0.256 210 K C -0.647 175.967 176.600 0.025 0.000 0.961 210 K CA -0.691 55.583 56.287 -0.022 0.000 0.873 210 K CB 0.942 33.420 32.500 -0.037 0.000 1.107 210 K HN 0.140 nan 8.250 nan 0.000 0.432 211 K N 5.140 125.581 120.400 0.067 0.000 2.368 211 K HA 0.199 4.506 4.320 -0.021 0.000 0.282 211 K C -0.245 176.461 176.600 0.176 0.000 1.035 211 K CA -0.514 55.849 56.287 0.127 0.000 0.973 211 K CB 0.474 33.045 32.500 0.119 0.000 0.957 211 K HN 0.530 nan 8.250 nan 0.000 0.474 212 I N 6.524 127.245 120.570 0.251 0.000 2.322 212 I HA 0.065 4.223 4.170 -0.021 0.000 0.292 212 I C 0.168 176.573 176.117 0.481 0.000 1.060 212 I CA -0.417 61.058 61.300 0.291 0.000 1.309 212 I CB 0.152 38.252 38.000 0.166 0.000 1.415 212 I HN 0.332 nan 8.210 nan 0.000 0.492 213 V N 6.285 126.421 119.914 0.369 0.000 2.581 213 V HA 0.695 4.802 4.120 -0.021 0.000 0.303 213 V C -2.359 173.946 176.094 0.351 0.000 1.041 213 V CA -2.001 60.487 62.300 0.313 0.000 0.907 213 V CB 1.364 33.280 31.823 0.155 0.000 0.994 213 V HN 0.521 nan 8.190 nan 0.000 0.442 214 P HA 0.304 nan 4.420 nan 0.000 0.269 214 P C -0.328 177.052 177.300 0.133 0.000 1.215 214 P CA -0.141 63.075 63.100 0.194 0.000 0.780 214 P CB 0.675 32.307 31.700 -0.115 0.000 0.898 215 R N 0.000 120.583 120.500 0.139 0.000 2.786 215 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 215 R CA 0.000 56.154 56.100 0.091 0.000 0.921 215 R CB 0.000 30.353 30.300 0.089 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535