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 2zky_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLGNVTADK DAVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE AQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.749 174.700 0.082 0.000 1.109 2 T CA 0.000 62.135 62.100 0.058 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 K N 1.550 121.993 120.400 0.071 0.000 2.444 3 K HA 0.944 5.264 4.320 -0.000 0.000 0.252 3 K C -1.045 175.588 176.600 0.055 0.000 0.993 3 K CA -1.123 55.219 56.287 0.092 0.000 0.847 3 K CB 2.456 35.014 32.500 0.097 0.000 1.340 3 K HN 0.671 nan 8.250 nan 0.000 0.446 4 A N 0.603 123.472 122.820 0.082 0.000 2.594 4 A HA 0.817 5.137 4.320 -0.000 0.000 0.291 4 A C -1.742 175.930 177.584 0.147 0.000 1.105 4 A CA -0.691 51.368 52.037 0.037 0.000 0.694 4 A CB 2.003 20.925 19.000 -0.130 0.000 1.291 4 A HN 0.386 nan 8.150 nan 0.000 0.410 5 V N -0.947 119.032 119.914 0.109 0.000 3.188 5 V HA 0.745 4.865 4.120 -0.000 0.000 0.305 5 V C -1.518 174.650 176.094 0.124 0.000 1.232 5 V CA -0.162 62.211 62.300 0.120 0.000 1.043 5 V CB 1.941 33.769 31.823 0.009 0.000 1.068 5 V HN 1.898 nan 8.190 nan 0.000 0.439 6 C N 4.150 123.520 119.300 0.117 0.000 2.701 6 C HA 0.757 5.217 4.460 -0.000 0.000 0.336 6 C C -1.086 173.924 174.990 0.033 0.000 1.123 6 C CA -0.316 58.758 59.018 0.092 0.000 1.326 6 C CB 0.814 28.670 27.740 0.194 0.000 1.833 6 C HN 0.837 nan 8.230 nan 0.000 0.473 7 V N 7.329 127.250 119.914 0.012 0.000 2.350 7 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 7 V C 0.024 176.117 176.094 -0.001 0.000 1.028 7 V CA -0.187 62.112 62.300 -0.002 0.000 0.860 7 V CB 1.217 33.035 31.823 -0.008 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 8 L N 6.120 127.343 121.223 0.000 0.000 2.275 8 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 8 L C 0.093 176.953 176.870 -0.017 0.000 1.046 8 L CA -0.192 54.645 54.840 -0.005 0.000 0.805 8 L CB 1.021 43.087 42.059 0.012 0.000 1.193 8 L HN 0.567 nan 8.230 nan 0.000 0.426 9 K N 1.441 121.825 120.400 -0.026 0.000 2.512 9 K HA 0.830 5.150 4.320 -0.000 0.000 0.263 9 K C -0.473 176.106 176.600 -0.036 0.000 0.966 9 K CA -0.759 55.511 56.287 -0.028 0.000 0.851 9 K CB 2.684 35.171 32.500 -0.023 0.000 1.395 9 K HN 0.697 nan 8.250 nan 0.000 0.440 10 G N -0.158 108.621 108.800 -0.035 0.000 2.749 10 G HA2 0.162 4.122 3.960 -0.000 0.000 0.300 10 G HA3 0.162 4.122 3.960 -0.000 0.000 0.300 10 G C -0.671 174.212 174.900 -0.029 0.000 1.352 10 G CA -0.429 44.648 45.100 -0.038 0.000 0.789 10 G HN 0.495 nan 8.290 nan 0.000 0.509 11 D N -0.417 119.967 120.400 -0.027 0.000 2.277 11 D HA 0.130 4.769 4.640 -0.000 0.000 0.208 11 D C 1.672 177.962 176.300 -0.017 0.000 0.962 11 D CA 1.153 55.142 54.000 -0.019 0.000 0.865 11 D CB 0.178 40.969 40.800 -0.016 0.000 0.939 11 D HN 0.439 nan 8.370 nan 0.000 0.510 12 G N 0.793 109.580 108.800 -0.021 0.000 2.695 12 G HA2 0.257 4.216 3.960 -0.000 0.000 0.213 12 G HA3 0.257 4.216 3.960 -0.000 0.000 0.213 12 G C -1.474 173.414 174.900 -0.020 0.000 1.406 12 G CA -0.384 44.705 45.100 -0.018 0.000 1.049 12 G HN -0.032 nan 8.290 nan 0.000 0.573 13 P HA 0.096 nan 4.420 nan 0.000 0.235 13 P C 0.397 177.680 177.300 -0.028 0.000 1.177 13 P CA 0.014 63.102 63.100 -0.020 0.000 0.785 13 P CB 0.149 31.840 31.700 -0.015 0.000 0.885 14 V N 3.123 123.014 119.914 -0.039 0.000 2.493 14 V HA 0.012 4.131 4.120 -0.000 0.000 0.292 14 V C 0.572 176.642 176.094 -0.040 0.000 1.016 14 V CA 0.721 62.990 62.300 -0.051 0.000 1.097 14 V CB -0.679 31.099 31.823 -0.075 0.000 0.947 14 V HN 0.361 nan 8.190 nan 0.000 0.479 15 Q N 3.844 123.623 119.800 -0.035 0.000 2.426 15 Q HA 0.800 5.140 4.340 -0.000 0.000 0.278 15 Q C -0.547 175.439 176.000 -0.023 0.000 1.007 15 Q CA -0.785 55.002 55.803 -0.026 0.000 0.850 15 Q CB 2.558 31.283 28.738 -0.021 0.000 1.427 15 Q HN 0.808 nan 8.270 nan 0.000 0.391 16 G N 0.871 109.661 108.800 -0.018 0.000 2.441 16 G HA2 0.573 4.533 3.960 -0.000 0.000 0.294 16 G HA3 0.573 4.533 3.960 -0.000 0.000 0.294 16 G C -1.807 173.080 174.900 -0.020 0.000 1.393 16 G CA -0.831 44.257 45.100 -0.020 0.000 0.796 16 G HN 0.548 nan 8.290 nan 0.000 0.494 17 I N 0.906 121.454 120.570 -0.037 0.000 2.478 17 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 17 I C -0.901 175.145 176.117 -0.117 0.000 1.042 17 I CA -0.790 60.475 61.300 -0.060 0.000 1.067 17 I CB 1.953 39.915 38.000 -0.063 0.000 1.233 17 I HN 0.158 nan 8.210 nan 0.000 0.431 18 I N 5.576 126.068 120.570 -0.130 0.000 2.433 18 I HA 0.395 4.564 4.170 -0.000 0.000 0.292 18 I C -0.263 175.588 176.117 -0.443 0.000 1.001 18 I CA -0.599 60.533 61.300 -0.281 0.000 1.119 18 I CB 1.614 39.513 38.000 -0.169 0.000 1.289 18 I HN 0.538 nan 8.210 nan 0.000 0.438 19 N N 5.616 123.826 118.700 -0.818 0.000 2.472 19 N HA 0.631 5.371 4.740 -0.000 0.000 0.289 19 N C -1.266 173.683 175.510 -0.935 0.000 1.156 19 N CA -0.242 52.247 53.050 -0.936 0.000 0.940 19 N CB 2.252 39.688 38.487 -1.750 0.000 1.200 19 N HN 0.273 nan 8.380 nan 0.000 0.511 20 F N -0.052 119.680 119.950 -0.363 0.000 2.581 20 F HA 0.329 4.856 4.527 -0.000 0.000 0.311 20 F C 0.186 176.013 175.800 0.045 0.000 1.113 20 F CA -0.748 57.204 58.000 -0.081 0.000 0.935 20 F CB 2.333 41.312 39.000 -0.035 0.000 1.232 20 F HN 0.321 nan 8.300 nan 0.000 0.445 21 E N 2.465 122.895 120.200 0.384 0.000 2.308 21 E HA 0.407 4.757 4.350 -0.000 0.000 0.275 21 E C -1.767 174.978 176.600 0.241 0.000 0.890 21 E CA -0.713 55.882 56.400 0.324 0.000 0.754 21 E CB 2.314 32.276 29.700 0.437 0.000 1.207 21 E HN 0.712 nan 8.360 nan 0.000 0.426 22 Q N 4.374 124.277 119.800 0.170 0.000 2.483 22 Q HA 0.234 4.574 4.340 -0.000 0.000 0.245 22 Q C -0.467 175.590 176.000 0.095 0.000 0.902 22 Q CA -0.337 55.542 55.803 0.127 0.000 0.767 22 Q CB 0.989 29.796 28.738 0.115 0.000 1.341 22 Q HN 0.575 nan 8.270 nan 0.000 0.453 23 K N 1.200 121.650 120.400 0.083 0.000 2.148 23 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 23 K C -0.057 176.573 176.600 0.051 0.000 1.050 23 K CA 0.883 57.207 56.287 0.062 0.000 0.942 23 K CB 0.352 32.883 32.500 0.051 0.000 0.724 23 K HN 0.476 nan 8.250 nan 0.000 0.446 24 E N 0.207 120.438 120.200 0.051 0.000 2.210 24 E HA 0.070 4.419 4.350 -0.000 0.000 0.266 24 E C 0.371 176.998 176.600 0.045 0.000 0.883 24 E CA -0.134 56.291 56.400 0.042 0.000 0.761 24 E CB 1.983 31.705 29.700 0.037 0.000 1.156 24 E HN 0.044 nan 8.360 nan 0.000 0.412 25 S N 2.245 117.967 115.700 0.037 0.000 2.419 25 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 25 S C 1.025 175.649 174.600 0.039 0.000 1.019 25 S CA 1.491 59.713 58.200 0.036 0.000 0.982 25 S CB -0.201 63.015 63.200 0.026 0.000 0.789 25 S HN 0.566 nan 8.310 nan 0.000 0.490 26 N N 1.583 120.304 118.700 0.035 0.000 2.214 26 N HA 0.264 5.004 4.740 -0.000 0.000 0.214 26 N C 0.468 176.003 175.510 0.043 0.000 1.132 26 N CA 0.265 53.337 53.050 0.035 0.000 0.856 26 N CB -0.139 38.362 38.487 0.025 0.000 1.020 26 N HN 0.443 nan 8.380 nan 0.000 0.509 27 G N 0.910 109.739 108.800 0.049 0.000 2.557 27 G HA2 0.553 4.513 3.960 -0.000 0.000 0.302 27 G HA3 0.553 4.513 3.960 -0.000 0.000 0.302 27 G C -2.694 172.246 174.900 0.067 0.000 1.311 27 G CA -1.255 43.877 45.100 0.052 0.000 1.030 27 G HN 0.090 nan 8.290 nan 0.000 0.509 28 P HA 0.409 nan 4.420 nan 0.000 0.278 28 P C -0.911 176.455 177.300 0.109 0.000 1.266 28 P CA -0.434 62.716 63.100 0.085 0.000 0.807 28 P CB 1.813 33.557 31.700 0.072 0.000 1.094 29 V N 1.486 121.481 119.914 0.135 0.000 2.384 29 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 29 V C 0.560 176.778 176.094 0.206 0.000 1.020 29 V CA -0.587 61.825 62.300 0.186 0.000 0.850 29 V CB 1.076 33.031 31.823 0.220 0.000 0.987 29 V HN 0.437 nan 8.190 nan 0.000 0.436 30 K N 3.434 123.977 120.400 0.238 0.000 2.205 30 K HA 0.665 4.985 4.320 -0.000 0.000 0.279 30 K C -1.032 175.775 176.600 0.346 0.000 1.027 30 K CA -0.431 56.014 56.287 0.264 0.000 0.932 30 K CB 1.786 34.437 32.500 0.251 0.000 1.032 30 K HN 0.452 nan 8.250 nan 0.000 0.466 31 V N 3.973 124.046 119.914 0.265 0.000 2.443 31 V HA 0.504 4.623 4.120 -0.000 0.000 0.293 31 V C -1.116 175.078 176.094 0.166 0.000 1.021 31 V CA -0.811 61.511 62.300 0.036 0.000 0.848 31 V CB 0.494 32.300 31.823 -0.028 0.000 0.998 31 V HN 0.947 nan 8.190 nan 0.000 0.424 32 W N 3.713 124.892 121.300 -0.203 0.000 3.074 32 W HA 0.945 5.605 4.660 -0.000 0.000 0.332 32 W C -0.119 176.322 176.519 -0.132 0.000 1.253 32 W CA -0.122 57.141 57.345 -0.138 0.000 1.180 32 W CB 1.279 30.688 29.460 -0.085 0.000 1.445 32 W HN 1.042 nan 8.180 nan 0.000 0.573 33 G N 0.844 109.662 108.800 0.030 0.000 2.356 33 G HA2 0.528 4.488 3.960 -0.000 0.000 0.266 33 G HA3 0.528 4.488 3.960 -0.000 0.000 0.266 33 G C -1.082 173.804 174.900 -0.023 0.000 1.312 33 G CA -0.237 44.828 45.100 -0.059 0.000 0.922 33 G HN 1.664 nan 8.290 nan 0.000 0.480 34 S N -1.247 114.426 115.700 -0.044 0.000 2.579 34 S HA 0.831 5.301 4.470 -0.000 0.000 0.272 34 S C -1.067 173.505 174.600 -0.047 0.000 1.141 34 S CA -0.829 57.345 58.200 -0.042 0.000 0.843 34 S CB 2.068 65.259 63.200 -0.016 0.000 1.122 34 S HN 1.098 nan 8.310 nan 0.000 0.468 35 I N 1.511 122.049 120.570 -0.053 0.000 2.499 35 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 35 I C -0.457 175.635 176.117 -0.042 0.000 1.048 35 I CA -0.780 60.492 61.300 -0.046 0.000 1.062 35 I CB 2.285 40.251 38.000 -0.057 0.000 1.238 35 I HN 0.863 nan 8.210 nan 0.000 0.426 36 K N 3.211 123.590 120.400 -0.035 0.000 2.238 36 K HA 0.852 5.172 4.320 -0.000 0.000 0.239 36 K C 0.605 177.184 176.600 -0.036 0.000 0.987 36 K CA -0.329 55.941 56.287 -0.028 0.000 0.857 36 K CB 1.914 34.403 32.500 -0.018 0.000 1.154 36 K HN 0.764 nan 8.250 nan 0.000 0.439 37 G N 0.359 109.143 108.800 -0.027 0.000 2.141 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.242 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.242 37 G C -0.357 174.517 174.900 -0.043 0.000 0.982 37 G CA 0.080 45.162 45.100 -0.029 0.000 0.662 37 G HN 0.382 nan 8.290 nan 0.000 0.527 38 L N 2.032 123.227 121.223 -0.046 0.000 2.307 38 L HA 0.544 4.884 4.340 -0.000 0.000 0.282 38 L C 1.377 178.301 176.870 0.090 0.000 1.051 38 L CA -0.383 54.419 54.840 -0.063 0.000 0.804 38 L CB 1.411 43.382 42.059 -0.148 0.000 1.197 38 L HN 0.332 nan 8.230 nan 0.000 0.431 39 T N -0.868 113.791 114.554 0.174 0.000 2.940 39 T HA 0.051 4.401 4.350 -0.000 0.000 0.309 39 T C 0.150 174.965 174.700 0.192 0.000 1.056 39 T CA -0.696 61.502 62.100 0.163 0.000 1.137 39 T CB 0.757 69.714 68.868 0.149 0.000 0.976 39 T HN 0.646 nan 8.240 nan 0.000 0.547 40 E N 1.316 121.568 120.200 0.087 0.000 2.608 40 E HA 0.358 4.708 4.350 -0.000 0.000 0.259 40 E C 0.732 177.330 176.600 -0.004 0.000 0.951 40 E CA 0.891 57.318 56.400 0.045 0.000 0.945 40 E CB -0.559 29.154 29.700 0.021 0.000 0.916 40 E HN 1.102 nan 8.360 nan 0.000 0.477 41 G N 2.606 111.380 108.800 -0.045 0.000 2.325 41 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.285 41 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.285 41 G C -1.232 173.528 174.900 -0.233 0.000 1.303 41 G CA -0.784 44.231 45.100 -0.141 0.000 0.970 41 G HN 0.504 nan 8.290 nan 0.000 0.490 42 L N 1.190 122.246 121.223 -0.278 0.000 2.334 42 L HA 0.580 4.920 4.340 -0.000 0.000 0.277 42 L C -0.218 176.411 176.870 -0.402 0.000 1.075 42 L CA -0.780 53.924 54.840 -0.226 0.000 0.804 42 L CB 1.280 43.278 42.059 -0.101 0.000 1.174 42 L HN 0.531 nan 8.230 nan 0.000 0.438 43 H N 1.487 120.574 119.070 0.028 0.000 2.759 43 H HA 0.225 4.781 4.556 -0.000 0.000 0.354 43 H C 0.014 175.393 175.328 0.086 0.000 1.074 43 H CA -0.693 55.394 56.048 0.065 0.000 1.226 43 H CB 2.102 31.896 29.762 0.053 0.000 1.648 43 H HN 0.752 nan 8.280 nan 0.000 0.529 44 G N 1.854 110.804 108.800 0.250 0.000 2.353 44 G HA2 0.146 4.106 3.960 -0.000 0.000 0.239 44 G HA3 0.146 4.106 3.960 -0.000 0.000 0.239 44 G C -0.877 174.038 174.900 0.024 0.000 1.295 44 G CA 0.151 45.305 45.100 0.089 0.000 0.884 44 G HN 0.375 nan 8.290 nan 0.000 0.537 45 F N 3.171 122.793 119.950 -0.547 0.000 2.577 45 F HA 0.505 5.032 4.527 -0.000 0.000 0.344 45 F C -0.307 175.224 175.800 -0.448 0.000 1.145 45 F CA -0.977 56.827 58.000 -0.328 0.000 0.996 45 F CB 1.112 40.050 39.000 -0.103 0.000 1.248 45 F HN 0.643 nan 8.300 nan 0.000 0.447 46 H N 2.378 121.425 119.070 -0.038 0.000 2.946 46 H HA 0.679 5.234 4.556 -0.000 0.000 0.365 46 H C -1.321 173.961 175.328 -0.076 0.000 1.197 46 H CA -1.397 54.570 56.048 -0.134 0.000 1.131 46 H CB 1.885 31.425 29.762 -0.370 0.000 1.849 46 H HN 0.180 nan 8.280 nan 0.000 0.555 47 V N 2.572 122.529 119.914 0.071 0.000 2.364 47 V HA 0.133 4.253 4.120 -0.000 0.000 0.272 47 V C 0.035 176.211 176.094 0.137 0.000 1.036 47 V CA -0.422 61.921 62.300 0.071 0.000 0.880 47 V CB 0.166 32.010 31.823 0.035 0.000 0.991 47 V HN 0.711 nan 8.190 nan 0.000 0.460 48 H N 2.675 121.757 119.070 0.019 0.000 2.488 48 H HA 0.213 4.769 4.556 -0.000 0.000 0.347 48 H C 0.897 176.163 175.328 -0.104 0.000 1.174 48 H CA -0.367 55.709 56.048 0.047 0.000 1.307 48 H CB 2.143 31.961 29.762 0.094 0.000 1.517 48 H HN 0.735 nan 8.280 nan 0.000 0.554 49 E N 1.831 121.968 120.200 -0.105 0.000 2.049 49 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 49 E C -0.416 175.820 176.600 -0.608 0.000 1.007 49 E CA 1.299 57.412 56.400 -0.478 0.000 0.809 49 E CB 0.170 29.349 29.700 -0.868 0.000 0.749 49 E HN 0.257 nan 8.360 nan 0.000 0.450 50 F N -0.638 119.316 119.950 0.008 0.000 2.421 50 F HA 0.390 4.917 4.527 -0.000 0.000 0.337 50 F C 1.043 176.817 175.800 -0.043 0.000 1.105 50 F CA -0.606 57.377 58.000 -0.028 0.000 1.049 50 F CB 1.665 40.663 39.000 -0.003 0.000 1.139 50 F HN -0.094 nan 8.300 nan 0.000 0.479 51 G N 1.245 110.116 108.800 0.120 0.000 3.574 51 G HA2 0.046 4.006 3.960 -0.000 0.000 0.262 51 G HA3 0.046 4.006 3.960 -0.000 0.000 0.262 51 G C -0.626 174.302 174.900 0.047 0.000 1.231 51 G CA -0.145 44.975 45.100 0.035 0.000 1.608 51 G HN 0.515 nan 8.290 nan 0.000 0.628 52 D N 0.061 120.512 120.400 0.084 0.000 2.427 52 D HA 0.138 4.778 4.640 -0.000 0.000 0.226 52 D C 0.371 176.685 176.300 0.022 0.000 1.076 52 D CA -0.538 53.486 54.000 0.040 0.000 0.849 52 D CB 0.257 41.073 40.800 0.026 0.000 1.052 52 D HN 0.196 nan 8.370 nan 0.000 0.515 53 N N 1.948 120.648 118.700 0.000 0.000 2.321 53 N HA -0.015 4.725 4.740 -0.000 0.000 0.242 53 N C 1.164 176.666 175.510 -0.013 0.000 1.141 53 N CA 0.007 53.051 53.050 -0.009 0.000 0.864 53 N CB 0.672 39.149 38.487 -0.017 0.000 1.100 53 N HN 0.437 nan 8.380 nan 0.000 0.510 54 T N -2.468 112.078 114.554 -0.013 0.000 2.929 54 T HA -0.052 4.298 4.350 -0.000 0.000 0.271 54 T C 1.283 175.974 174.700 -0.015 0.000 1.085 54 T CA 0.650 62.740 62.100 -0.017 0.000 1.125 54 T CB 0.057 68.912 68.868 -0.022 0.000 0.874 54 T HN 0.107 nan 8.240 nan 0.000 0.494 55 A N 0.341 123.154 122.820 -0.012 0.000 2.749 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.299 55 A C 1.221 178.797 177.584 -0.012 0.000 1.105 55 A CA 0.025 52.056 52.037 -0.010 0.000 0.987 55 A CB -0.715 18.281 19.000 -0.006 0.000 1.180 55 A HN 1.129 nan 8.150 nan 0.000 0.528 56 G N -0.713 108.076 108.800 -0.017 0.000 2.539 56 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 56 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 56 G C 1.024 175.904 174.900 -0.032 0.000 1.233 56 G CA 0.081 45.166 45.100 -0.025 0.000 0.936 56 G HN 0.831 nan 8.290 nan 0.000 0.571 57 c N 0.591 119.160 118.600 -0.051 0.000 2.481 57 c HA 0.173 4.743 4.570 -0.000 0.000 0.275 57 c C 3.104 177.157 174.090 -0.062 0.000 1.419 57 c CA 1.703 57.983 56.329 -0.083 0.000 1.773 57 c CB -1.538 40.892 42.510 -0.133 0.000 1.862 57 c HN 0.841 nan 8.230 nan 0.000 0.530 58 T N 1.795 116.334 114.554 -0.026 0.000 2.759 58 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 58 T C 1.845 176.566 174.700 0.035 0.000 1.042 58 T CA 2.060 64.164 62.100 0.007 0.000 1.140 58 T CB -0.382 68.492 68.868 0.010 0.000 0.864 58 T HN 0.764 nan 8.240 nan 0.000 0.455 59 S N 1.299 117.016 115.700 0.029 0.000 2.607 59 S HA 0.335 4.804 4.470 -0.000 0.000 0.224 59 S C 2.127 176.800 174.600 0.123 0.000 0.969 59 S CA 0.357 58.588 58.200 0.052 0.000 0.927 59 S CB -0.325 62.885 63.200 0.016 0.000 0.772 59 S HN 0.501 nan 8.310 nan 0.000 0.533 60 A N 1.547 124.434 122.820 0.112 0.000 2.121 60 A HA 0.481 4.801 4.320 -0.000 0.000 0.218 60 A C 1.589 179.358 177.584 0.308 0.000 1.154 60 A CA 0.746 52.883 52.037 0.166 0.000 0.679 60 A CB -1.235 17.774 19.000 0.015 0.000 0.795 60 A HN 1.454 nan 8.150 nan 0.000 0.458 61 G N -1.130 107.862 108.800 0.321 0.000 2.681 61 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 61 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 61 G C -2.560 172.522 174.900 0.304 0.000 1.353 61 G CA -0.255 45.049 45.100 0.341 0.000 0.872 61 G HN 0.495 nan 8.290 nan 0.000 0.557 62 P HA 0.277 nan 4.420 nan 0.000 0.302 62 P C -0.093 177.141 177.300 -0.110 0.000 1.307 62 P CA -0.453 62.650 63.100 0.005 0.000 0.754 62 P CB 0.337 31.970 31.700 -0.112 0.000 1.298 63 H N -0.979 117.822 119.070 -0.448 0.000 2.928 63 H HA 0.028 4.584 4.556 -0.000 0.000 0.338 63 H C 0.127 175.290 175.328 -0.274 0.000 1.047 63 H CA -0.489 55.270 56.048 -0.482 0.000 1.435 63 H CB -0.113 29.439 29.762 -0.350 0.000 1.428 63 H HN 0.342 nan 8.280 nan 0.000 0.590 64 F N 3.696 123.532 119.950 -0.190 0.000 2.546 64 F HA -0.110 4.417 4.527 -0.000 0.000 0.388 64 F C 0.382 176.066 175.800 -0.194 0.000 1.051 64 F CA -0.151 57.732 58.000 -0.196 0.000 1.130 64 F CB 0.113 39.029 39.000 -0.140 0.000 1.044 64 F HN 0.541 nan 8.300 nan 0.000 0.553 65 N N 8.463 126.925 118.700 -0.395 0.000 2.703 65 N HA 0.255 4.995 4.740 -0.000 0.000 0.283 65 N C -1.891 173.389 175.510 -0.382 0.000 1.851 65 N CA -1.794 50.985 53.050 -0.451 0.000 0.826 65 N CB 0.504 38.685 38.487 -0.510 0.000 1.239 65 N HN 0.261 nan 8.380 nan 0.000 0.495 66 P HA -0.100 nan 4.420 nan 0.000 0.222 66 P C 0.782 178.000 177.300 -0.137 0.000 1.147 66 P CA 0.860 63.785 63.100 -0.291 0.000 0.790 66 P CB 0.552 32.053 31.700 -0.332 0.000 0.780 67 L N -0.963 120.181 121.223 -0.132 0.000 2.592 67 L HA 0.147 4.487 4.340 -0.000 0.000 0.227 67 L C 0.464 177.314 176.870 -0.034 0.000 1.127 67 L CA -0.008 54.802 54.840 -0.049 0.000 0.884 67 L CB -0.572 41.477 42.059 -0.018 0.000 1.065 67 L HN -0.135 nan 8.230 nan 0.000 0.457 68 S N 0.457 116.127 115.700 -0.049 0.000 3.706 68 S HA -0.190 4.280 4.470 -0.000 0.000 0.363 68 S C 0.431 175.045 174.600 0.024 0.000 0.999 68 S CA 0.657 58.846 58.200 -0.018 0.000 1.143 68 S CB -1.008 62.184 63.200 -0.013 0.000 0.902 68 S HN 0.468 nan 8.310 nan 0.000 0.476 69 R N 0.694 121.235 120.500 0.068 0.000 2.782 69 R HA 0.593 4.933 4.340 -0.000 0.000 0.258 69 R C 0.303 176.672 176.300 0.116 0.000 1.055 69 R CA -0.750 55.389 56.100 0.064 0.000 1.065 69 R CB 0.719 31.028 30.300 0.014 0.000 1.172 69 R HN 0.187 nan 8.270 nan 0.000 0.510 70 K N 0.321 120.708 120.400 -0.022 0.000 2.219 70 K HA 0.052 4.372 4.320 -0.000 0.000 0.258 70 K C -0.307 175.996 176.600 -0.494 0.000 1.008 70 K CA -0.257 55.967 56.287 -0.106 0.000 0.928 70 K CB 0.373 32.829 32.500 -0.073 0.000 0.983 70 K HN 0.481 nan 8.250 nan 0.000 0.484 71 H N -0.497 118.147 119.070 -0.710 0.000 2.871 71 H HA 0.270 4.826 4.556 -0.000 0.000 0.355 71 H C 0.104 175.206 175.328 -0.376 0.000 1.092 71 H CA 1.221 56.766 56.048 -0.839 0.000 1.420 71 H CB 0.555 30.096 29.762 -0.368 0.000 1.400 71 H HN 0.644 nan 8.280 nan 0.000 0.604 72 G N 1.466 109.656 108.800 -1.016 0.000 2.682 72 G HA2 0.480 4.440 3.960 -0.000 0.000 0.303 72 G HA3 0.480 4.440 3.960 -0.000 0.000 0.303 72 G C -0.567 174.033 174.900 -0.499 0.000 1.341 72 G CA -0.528 44.240 45.100 -0.553 0.000 0.784 72 G HN 0.882 nan 8.290 nan 0.000 0.497 73 G N -0.509 108.159 108.800 -0.220 0.000 2.476 73 G HA2 0.563 4.523 3.960 -0.000 0.000 0.286 73 G HA3 0.563 4.523 3.960 -0.000 0.000 0.286 73 G C -0.740 174.110 174.900 -0.083 0.000 1.177 73 G CA -0.881 44.156 45.100 -0.105 0.000 0.870 73 G HN 0.354 nan 8.290 nan 0.000 0.528 74 P HA -0.134 nan 4.420 nan 0.000 0.217 74 P C 1.007 178.300 177.300 -0.011 0.000 1.148 74 P CA 1.144 64.243 63.100 -0.002 0.000 0.828 74 P CB 0.331 32.059 31.700 0.046 0.000 0.783 75 K N -0.442 119.951 120.400 -0.013 0.000 2.404 75 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 75 K C 0.035 176.619 176.600 -0.026 0.000 1.023 75 K CA 0.073 56.353 56.287 -0.012 0.000 1.094 75 K CB -0.220 32.278 32.500 -0.003 0.000 0.841 75 K HN 0.227 nan 8.250 nan 0.000 0.523 76 D N 1.389 121.761 120.400 -0.047 0.000 2.302 76 D HA 0.001 4.641 4.640 -0.000 0.000 0.248 76 D C 1.253 177.518 176.300 -0.057 0.000 1.094 76 D CA -0.134 53.832 54.000 -0.057 0.000 0.897 76 D CB 1.276 42.023 40.800 -0.087 0.000 1.200 76 D HN -0.139 nan 8.370 nan 0.000 0.429 77 E N 0.997 121.170 120.200 -0.045 0.000 2.072 77 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 77 E C 0.057 176.625 176.600 -0.053 0.000 0.985 77 E CA 0.778 57.155 56.400 -0.038 0.000 0.801 77 E CB 0.219 29.903 29.700 -0.026 0.000 0.750 77 E HN 0.386 nan 8.360 nan 0.000 0.452 78 E N 1.165 121.326 120.200 -0.066 0.000 1.861 78 E HA 0.093 4.443 4.350 -0.000 0.000 0.263 78 E C -0.578 175.937 176.600 -0.141 0.000 1.137 78 E CA -0.203 56.146 56.400 -0.084 0.000 0.944 78 E CB -0.210 29.445 29.700 -0.074 0.000 1.092 78 E HN 0.141 nan 8.360 nan 0.000 0.420 79 R N 1.651 122.064 120.500 -0.146 0.000 2.795 79 R HA 0.489 4.829 4.340 -0.000 0.000 0.268 79 R C -0.785 175.435 176.300 -0.132 0.000 1.041 79 R CA -0.940 55.027 56.100 -0.221 0.000 0.927 79 R CB 0.830 31.020 30.300 -0.183 0.000 1.235 79 R HN 0.312 nan 8.270 nan 0.000 0.463 80 H N -0.270 118.713 119.070 -0.146 0.000 2.525 80 H HA 0.143 4.699 4.556 -0.000 0.000 0.339 80 H C 1.006 176.222 175.328 -0.185 0.000 1.109 80 H CA -0.841 55.123 56.048 -0.140 0.000 1.352 80 H CB 2.087 31.826 29.762 -0.039 0.000 1.461 80 H HN 0.274 nan 8.280 nan 0.000 0.533 81 V N 2.948 122.754 119.914 -0.181 0.000 2.392 81 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 81 V C 2.205 178.259 176.094 -0.068 0.000 1.059 81 V CA 2.308 64.442 62.300 -0.276 0.000 1.051 81 V CB -0.545 30.915 31.823 -0.606 0.000 0.658 81 V HN 1.056 nan 8.190 nan 0.000 0.455 82 G N -0.655 108.162 108.800 0.028 0.000 3.124 82 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 82 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 82 G C 0.061 174.996 174.900 0.059 0.000 1.181 82 G CA -0.150 45.014 45.100 0.106 0.000 0.803 82 G HN 0.435 nan 8.290 nan 0.000 0.529 83 D N 0.872 121.303 120.400 0.052 0.000 2.402 83 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 83 D C 1.031 177.400 176.300 0.115 0.000 1.226 83 D CA -0.037 54.010 54.000 0.077 0.000 0.918 83 D CB 1.294 42.052 40.800 -0.071 0.000 1.043 83 D HN 0.118 nan 8.370 nan 0.000 0.506 84 L N 1.448 122.790 121.223 0.199 0.000 2.741 84 L HA 0.242 4.582 4.340 -0.000 0.000 0.237 84 L C 1.529 178.535 176.870 0.228 0.000 1.178 84 L CA -0.302 54.663 54.840 0.207 0.000 0.973 84 L CB -0.245 41.973 42.059 0.265 0.000 1.255 84 L HN 0.529 nan 8.230 nan 0.000 0.498 85 G N 1.122 110.049 108.800 0.213 0.000 2.527 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 85 G C -0.172 174.825 174.900 0.161 0.000 1.175 85 G CA -0.300 44.904 45.100 0.173 0.000 0.962 85 G HN 0.325 nan 8.290 nan 0.000 0.560 86 N N -0.251 118.511 118.700 0.104 0.000 2.381 86 N HA 0.670 5.410 4.740 -0.000 0.000 0.294 86 N C -0.039 175.461 175.510 -0.016 0.000 1.216 86 N CA 0.246 53.336 53.050 0.065 0.000 0.803 86 N CB 2.265 40.779 38.487 0.044 0.000 1.372 86 N HN 1.256 nan 8.380 nan 0.000 0.500 87 V N -2.044 117.832 119.914 -0.063 0.000 3.046 87 V HA 0.731 4.851 4.120 -0.000 0.000 0.316 87 V C -0.104 175.958 176.094 -0.054 0.000 1.104 87 V CA -0.544 61.659 62.300 -0.162 0.000 1.006 87 V CB 1.702 33.297 31.823 -0.380 0.000 1.058 87 V HN 0.553 nan 8.190 nan 0.000 0.440 88 T N 2.431 116.952 114.554 -0.055 0.000 2.815 88 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 88 T C -0.037 174.666 174.700 0.006 0.000 1.000 88 T CA 0.089 62.177 62.100 -0.021 0.000 0.958 88 T CB 1.171 70.020 68.868 -0.031 0.000 0.944 88 T HN 1.307 nan 8.240 nan 0.000 0.442 89 A N 3.670 126.526 122.820 0.059 0.000 2.320 89 A HA 0.589 4.909 4.320 -0.000 0.000 0.287 89 A C 0.447 178.049 177.584 0.031 0.000 1.181 89 A CA -0.827 51.250 52.037 0.066 0.000 0.831 89 A CB 0.109 19.202 19.000 0.154 0.000 1.102 89 A HN 0.876 nan 8.150 nan 0.000 0.513 90 D N 1.765 122.174 120.400 0.015 0.000 2.398 90 D HA 0.097 4.737 4.640 -0.000 0.000 0.264 90 D C 1.123 177.431 176.300 0.012 0.000 1.263 90 D CA -0.035 53.969 54.000 0.007 0.000 1.037 90 D CB 0.340 41.140 40.800 0.001 0.000 1.101 90 D HN 0.514 nan 8.370 nan 0.000 0.551 91 K N -1.292 119.112 120.400 0.007 0.000 2.283 91 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 91 K C 0.149 176.755 176.600 0.010 0.000 1.048 91 K CA 0.960 57.252 56.287 0.009 0.000 0.948 91 K CB -0.208 32.295 32.500 0.005 0.000 0.742 91 K HN 0.227 nan 8.250 nan 0.000 0.458 92 D N 0.973 121.378 120.400 0.008 0.000 2.325 92 D HA 0.147 4.787 4.640 -0.000 0.000 0.234 92 D C 0.257 176.563 176.300 0.008 0.000 1.122 92 D CA 0.682 54.686 54.000 0.007 0.000 0.850 92 D CB 0.605 41.407 40.800 0.003 0.000 0.921 92 D HN 0.342 nan 8.370 nan 0.000 0.513 93 A N -0.503 122.327 122.820 0.016 0.000 2.860 93 A HA -0.205 4.115 4.320 -0.000 0.000 0.267 93 A C 0.226 177.816 177.584 0.010 0.000 1.421 93 A CA 0.536 52.585 52.037 0.021 0.000 0.831 93 A CB -1.957 17.052 19.000 0.015 0.000 1.041 93 A HN 0.176 nan 8.150 nan 0.000 0.623 94 V N -0.676 119.243 119.914 0.008 0.000 2.540 94 V HA 0.750 4.870 4.120 -0.000 0.000 0.302 94 V C 0.434 176.524 176.094 -0.006 0.000 1.035 94 V CA -0.198 62.099 62.300 -0.004 0.000 0.873 94 V CB 1.825 33.645 31.823 -0.006 0.000 0.992 94 V HN 1.448 nan 8.190 nan 0.000 0.428 95 A N 3.261 126.067 122.820 -0.022 0.000 2.273 95 A HA 0.632 4.952 4.320 -0.000 0.000 0.315 95 A C -0.499 177.048 177.584 -0.061 0.000 1.256 95 A CA -0.598 51.414 52.037 -0.041 0.000 0.851 95 A CB 0.290 19.255 19.000 -0.058 0.000 1.172 95 A HN 0.771 nan 8.150 nan 0.000 0.508 96 D N 2.698 123.069 120.400 -0.048 0.000 2.347 96 D HA 0.311 4.951 4.640 -0.000 0.000 0.235 96 D C -0.338 175.926 176.300 -0.060 0.000 1.149 96 D CA 0.170 54.148 54.000 -0.036 0.000 0.850 96 D CB 1.778 42.571 40.800 -0.013 0.000 1.061 96 D HN 0.203 nan 8.370 nan 0.000 0.487 97 V N 1.949 121.816 119.914 -0.079 0.000 2.465 97 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 97 V C 0.473 176.568 176.094 0.003 0.000 1.045 97 V CA -0.126 62.103 62.300 -0.119 0.000 0.938 97 V CB 1.518 33.186 31.823 -0.259 0.000 0.986 97 V HN 0.462 nan 8.190 nan 0.000 0.467 98 S N 5.760 121.459 115.700 -0.001 0.000 2.737 98 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 98 S C -1.048 173.576 174.600 0.040 0.000 1.150 98 S CA -0.381 57.852 58.200 0.056 0.000 1.077 98 S CB 0.282 63.495 63.200 0.021 0.000 1.075 98 S HN 0.558 nan 8.310 nan 0.000 0.476 99 I N 2.806 123.424 120.570 0.080 0.000 2.828 99 I HA 0.547 4.717 4.170 -0.000 0.000 0.302 99 I C -0.544 175.637 176.117 0.106 0.000 1.101 99 I CA -0.661 60.689 61.300 0.084 0.000 1.031 99 I CB 2.448 40.515 38.000 0.111 0.000 1.231 99 I HN 0.530 nan 8.210 nan 0.000 0.427 100 E N 3.265 123.519 120.200 0.091 0.000 2.260 100 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 100 E C -1.946 174.709 176.600 0.092 0.000 0.887 100 E CA -0.494 55.962 56.400 0.094 0.000 0.777 100 E CB 2.172 31.910 29.700 0.064 0.000 1.205 100 E HN 0.597 nan 8.360 nan 0.000 0.414 101 D N 1.191 121.657 120.400 0.109 0.000 2.601 101 D HA 0.318 4.958 4.640 -0.000 0.000 0.230 101 D C -0.379 175.975 176.300 0.090 0.000 1.106 101 D CA -0.512 53.546 54.000 0.096 0.000 0.873 101 D CB 1.649 42.518 40.800 0.115 0.000 1.515 101 D HN 0.264 nan 8.370 nan 0.000 0.468 102 S N 0.844 116.586 115.700 0.070 0.000 2.846 102 S HA 0.200 4.670 4.470 -0.000 0.000 0.249 102 S C 0.619 175.263 174.600 0.073 0.000 1.028 102 S CA -0.352 57.891 58.200 0.072 0.000 1.043 102 S CB 0.373 63.607 63.200 0.058 0.000 0.990 102 S HN 0.261 nan 8.310 nan 0.000 0.564 103 V N 2.007 121.952 119.914 0.051 0.000 2.627 103 V HA 0.324 4.444 4.120 -0.000 0.000 0.239 103 V C 1.270 177.366 176.094 0.003 0.000 1.077 103 V CA 0.494 62.797 62.300 0.005 0.000 1.103 103 V CB -0.306 31.474 31.823 -0.072 0.000 0.802 103 V HN 0.731 nan 8.190 nan 0.000 0.482 104 I N -0.637 119.950 120.570 0.028 0.000 2.938 104 I HA 0.451 4.621 4.170 -0.000 0.000 0.285 104 I C 0.113 176.310 176.117 0.133 0.000 1.182 104 I CA 0.655 62.005 61.300 0.082 0.000 1.388 104 I CB 0.697 38.763 38.000 0.110 0.000 1.390 104 I HN 0.161 nan 8.210 nan 0.000 0.600 105 S N 3.397 119.185 115.700 0.146 0.000 2.579 105 S HA 0.547 5.017 4.470 -0.000 0.000 0.272 105 S C -0.044 174.592 174.600 0.059 0.000 1.141 105 S CA -0.914 57.357 58.200 0.119 0.000 0.843 105 S CB 1.652 64.936 63.200 0.140 0.000 1.122 105 S HN 0.706 nan 8.310 nan 0.000 0.468 106 L N 2.591 123.837 121.223 0.038 0.000 2.685 106 L HA 0.356 4.696 4.340 -0.000 0.000 0.233 106 L C 0.339 177.208 176.870 -0.003 0.000 1.173 106 L CA -0.040 54.792 54.840 -0.014 0.000 0.961 106 L CB -0.370 41.688 42.059 -0.001 0.000 1.217 106 L HN 0.708 nan 8.230 nan 0.000 0.478 107 S N -1.983 113.731 115.700 0.023 0.000 2.615 107 S HA 0.760 5.230 4.470 -0.000 0.000 0.268 107 S C -0.164 174.456 174.600 0.034 0.000 1.146 107 S CA -0.156 58.056 58.200 0.020 0.000 0.818 107 S CB 1.787 64.997 63.200 0.017 0.000 1.111 107 S HN 0.355 nan 8.310 nan 0.000 0.465 108 G N 1.397 110.209 108.800 0.020 0.000 2.642 108 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.231 108 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.231 108 G C -0.233 174.682 174.900 0.025 0.000 1.338 108 G CA 0.568 45.673 45.100 0.008 0.000 0.883 108 G HN 0.892 nan 8.290 nan 0.000 0.570 109 D N -0.381 120.009 120.400 -0.016 0.000 2.347 109 D HA 0.127 4.767 4.640 -0.000 0.000 0.215 109 D C 1.638 178.042 176.300 0.174 0.000 0.976 109 D CA 0.940 54.954 54.000 0.023 0.000 0.884 109 D CB -0.019 40.739 40.800 -0.070 0.000 0.915 109 D HN 0.420 nan 8.370 nan 0.000 0.526 110 H N -0.824 118.317 119.070 0.119 0.000 2.520 110 H HA 0.203 4.759 4.556 -0.000 0.000 0.284 110 H C -0.003 175.465 175.328 0.233 0.000 1.037 110 H CA -0.971 55.188 56.048 0.184 0.000 1.168 110 H CB -0.802 29.012 29.762 0.087 0.000 1.497 110 H HN 0.075 nan 8.280 nan 0.000 0.547 111 C N 2.358 121.804 119.300 0.243 0.000 2.590 111 C HA 0.046 4.506 4.460 -0.000 0.000 0.411 111 C C 2.153 177.122 174.990 -0.035 0.000 1.420 111 C CA -0.175 58.889 59.018 0.077 0.000 1.643 111 C CB -1.552 26.200 27.740 0.021 0.000 2.528 111 C HN 0.665 nan 8.230 nan 0.000 0.606 112 I N 4.413 124.913 120.570 -0.117 0.000 3.956 112 I HA 0.363 4.533 4.170 -0.000 0.000 0.333 112 I C 0.560 176.490 176.117 -0.312 0.000 1.302 112 I CA -0.157 60.980 61.300 -0.271 0.000 1.122 112 I CB -0.314 37.552 38.000 -0.223 0.000 1.013 112 I HN 0.461 nan 8.210 nan 0.000 0.405 113 I N 3.482 123.904 120.570 -0.246 0.000 2.710 113 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 113 I C 1.498 177.503 176.117 -0.187 0.000 1.181 113 I CA 1.408 62.575 61.300 -0.221 0.000 1.430 113 I CB 0.607 38.516 38.000 -0.153 0.000 1.367 113 I HN 0.558 nan 8.210 nan 0.000 0.577 114 G N 4.981 113.683 108.800 -0.163 0.000 2.176 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 114 G C 0.365 175.182 174.900 -0.138 0.000 0.979 114 G CA -0.227 44.800 45.100 -0.123 0.000 0.641 114 G HN 0.606 nan 8.290 nan 0.000 0.530 115 R N -0.546 119.833 120.500 -0.201 0.000 2.810 115 R HA 0.701 5.041 4.340 -0.000 0.000 0.245 115 R C -0.489 175.729 176.300 -0.136 0.000 1.168 115 R CA -0.365 55.610 56.100 -0.210 0.000 1.096 115 R CB 0.787 30.850 30.300 -0.395 0.000 1.259 115 R HN 0.110 nan 8.270 nan 0.000 0.518 116 T N 1.720 116.224 114.554 -0.085 0.000 2.794 116 T HA 0.297 4.647 4.350 -0.000 0.000 0.280 116 T C -0.833 173.848 174.700 -0.032 0.000 0.987 116 T CA -0.580 61.492 62.100 -0.048 0.000 0.993 116 T CB 1.008 69.860 68.868 -0.027 0.000 0.939 116 T HN 0.148 nan 8.240 nan 0.000 0.449 117 L N 5.246 126.437 121.223 -0.053 0.000 2.292 117 L HA 0.675 5.014 4.340 -0.000 0.000 0.284 117 L C -0.948 175.860 176.870 -0.103 0.000 1.065 117 L CA -0.134 54.655 54.840 -0.084 0.000 0.806 117 L CB 0.799 42.825 42.059 -0.054 0.000 1.175 117 L HN 0.427 nan 8.230 nan 0.000 0.431 118 V N 5.634 125.476 119.914 -0.119 0.000 2.588 118 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 118 V C -0.649 175.390 176.094 -0.091 0.000 1.042 118 V CA -0.802 61.398 62.300 -0.167 0.000 0.877 118 V CB 1.959 33.563 31.823 -0.365 0.000 0.996 118 V HN 0.558 nan 8.190 nan 0.000 0.425 119 V N 4.980 124.856 119.914 -0.064 0.000 2.398 119 V HA 0.543 4.662 4.120 -0.000 0.000 0.286 119 V C -0.145 175.911 176.094 -0.063 0.000 1.026 119 V CA -0.170 62.181 62.300 0.085 0.000 0.868 119 V CB 1.126 33.007 31.823 0.096 0.000 0.982 119 V HN 0.901 nan 8.190 nan 0.000 0.443 120 H N 3.563 122.699 119.070 0.110 0.000 2.523 120 H HA 0.291 4.847 4.556 -0.000 0.000 0.345 120 H C 0.642 176.070 175.328 0.166 0.000 1.261 120 H CA 0.083 56.217 56.048 0.143 0.000 1.343 120 H CB 1.835 31.729 29.762 0.219 0.000 1.650 120 H HN 0.817 nan 8.280 nan 0.000 0.591 121 E N 0.934 121.321 120.200 0.311 0.000 2.028 121 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 121 E C -0.234 176.588 176.600 0.371 0.000 0.984 121 E CA 0.886 57.449 56.400 0.271 0.000 0.800 121 E CB 0.368 30.176 29.700 0.180 0.000 0.758 121 E HN 0.403 nan 8.360 nan 0.000 0.448 122 K N -0.112 120.446 120.400 0.264 0.000 2.210 122 K HA 0.531 4.851 4.320 -0.000 0.000 0.236 122 K C -0.646 176.025 176.600 0.118 0.000 1.016 122 K CA -0.578 55.795 56.287 0.144 0.000 0.913 122 K CB 1.557 34.115 32.500 0.096 0.000 1.141 122 K HN 0.075 nan 8.250 nan 0.000 0.462 123 A N 1.096 123.930 122.820 0.024 0.000 2.407 123 A HA 0.038 4.358 4.320 -0.000 0.000 0.248 123 A C -0.421 177.208 177.584 0.076 0.000 1.082 123 A CA -0.082 51.969 52.037 0.024 0.000 0.785 123 A CB 0.148 19.137 19.000 -0.018 0.000 1.020 123 A HN 0.685 nan 8.150 nan 0.000 0.489 124 D N 1.077 121.546 120.400 0.115 0.000 2.295 124 D HA 0.208 4.847 4.640 -0.000 0.000 0.248 124 D C -0.010 176.372 176.300 0.137 0.000 1.154 124 D CA -0.337 53.764 54.000 0.170 0.000 0.857 124 D CB 0.974 41.962 40.800 0.314 0.000 1.117 124 D HN 0.487 nan 8.370 nan 0.000 0.468 125 D N 4.132 124.598 120.400 0.110 0.000 2.400 125 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 125 D C 1.041 177.407 176.300 0.111 0.000 1.184 125 D CA -0.273 53.777 54.000 0.084 0.000 0.853 125 D CB -0.791 40.040 40.800 0.052 0.000 0.944 125 D HN 0.557 nan 8.370 nan 0.000 0.501 126 L N -0.847 120.479 121.223 0.172 0.000 4.044 126 L HA -0.295 4.045 4.340 -0.000 0.000 0.452 126 L C 1.394 178.319 176.870 0.091 0.000 1.107 126 L CA 0.544 55.462 54.840 0.129 0.000 0.957 126 L CB -2.193 39.894 42.059 0.046 0.000 1.850 126 L HN 0.514 nan 8.230 nan 0.000 1.040 127 G N -1.023 107.907 108.800 0.216 0.000 2.147 127 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 127 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 127 G C 0.593 175.524 174.900 0.052 0.000 1.005 127 G CA 0.529 45.724 45.100 0.159 0.000 0.713 127 G HN 0.369 nan 8.290 nan 0.000 0.515 128 K N 0.077 120.503 120.400 0.042 0.000 2.478 128 K HA 0.326 4.646 4.320 -0.000 0.000 0.205 128 K C 1.915 178.526 176.600 0.018 0.000 1.033 128 K CA 0.350 56.648 56.287 0.019 0.000 1.091 128 K CB 0.545 33.053 32.500 0.013 0.000 0.844 128 K HN 0.374 nan 8.250 nan 0.000 0.507 129 G N 0.605 109.419 108.800 0.023 0.000 2.679 129 G HA2 0.058 4.018 3.960 -0.000 0.000 0.212 129 G HA3 0.058 4.018 3.960 -0.000 0.000 0.212 129 G C 1.105 176.010 174.900 0.008 0.000 1.137 129 G CA 0.747 45.856 45.100 0.015 0.000 0.787 129 G HN 0.402 nan 8.290 nan 0.000 0.534 130 G N 0.021 108.824 108.800 0.006 0.000 2.336 130 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.233 130 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.233 130 G C 0.394 175.294 174.900 0.000 0.000 1.053 130 G CA 0.497 45.599 45.100 0.002 0.000 0.625 130 G HN 1.051 nan 8.290 nan 0.000 0.511 131 N N 0.231 118.930 118.700 -0.001 0.000 2.483 131 N HA 0.627 5.367 4.740 -0.000 0.000 0.285 131 N C 0.809 176.314 175.510 -0.008 0.000 1.210 131 N CA -0.020 53.027 53.050 -0.004 0.000 0.931 131 N CB 0.863 39.347 38.487 -0.005 0.000 1.220 131 N HN 0.215 nan 8.380 nan 0.000 0.542 132 E N -0.463 119.732 120.200 -0.010 0.000 2.058 132 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 132 E C 0.894 177.480 176.600 -0.024 0.000 0.997 132 E CA 1.385 57.777 56.400 -0.013 0.000 0.801 132 E CB -0.114 29.579 29.700 -0.011 0.000 0.746 132 E HN 0.727 nan 8.360 nan 0.000 0.450 133 E N 0.727 120.909 120.200 -0.030 0.000 2.273 133 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 133 E C 1.903 178.455 176.600 -0.079 0.000 1.002 133 E CA 1.030 57.398 56.400 -0.053 0.000 0.828 133 E CB -0.178 29.498 29.700 -0.041 0.000 0.747 133 E HN 0.077 nan 8.360 nan 0.000 0.491 134 S N -1.267 114.404 115.700 -0.048 0.000 2.357 134 S HA -0.100 4.369 4.470 -0.000 0.000 0.221 134 S C 1.763 176.352 174.600 -0.018 0.000 1.031 134 S CA 1.589 59.765 58.200 -0.039 0.000 0.982 134 S CB -0.459 62.742 63.200 0.002 0.000 0.853 134 S HN 0.536 nan 8.310 nan 0.000 0.458 135 T N -1.049 113.504 114.554 -0.001 0.000 3.215 135 T HA 0.271 4.621 4.350 -0.000 0.000 0.254 135 T C 1.260 175.976 174.700 0.028 0.000 1.149 135 T CA 0.333 62.449 62.100 0.025 0.000 1.042 135 T CB 0.123 68.993 68.868 0.002 0.000 0.966 135 T HN 0.336 nan 8.240 nan 0.000 0.534 136 K N 1.024 121.397 120.400 -0.045 0.000 2.309 136 K HA 0.069 4.389 4.320 -0.000 0.000 0.210 136 K C 2.041 178.461 176.600 -0.300 0.000 1.114 136 K CA 1.001 57.250 56.287 -0.063 0.000 0.912 136 K CB 0.488 32.937 32.500 -0.085 0.000 1.198 136 K HN 0.347 nan 8.250 nan 0.000 0.471 137 T N -3.698 110.587 114.554 -0.447 0.000 3.004 137 T HA 0.231 4.581 4.350 -0.000 0.000 0.266 137 T C 1.063 175.334 174.700 -0.715 0.000 0.986 137 T CA 0.593 62.297 62.100 -0.660 0.000 0.902 137 T CB 1.007 69.655 68.868 -0.366 0.000 1.118 137 T HN 0.362 nan 8.240 nan 0.000 0.522 138 G N 2.678 111.078 108.800 -0.666 0.000 2.155 138 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 138 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 138 G C 0.349 175.183 174.900 -0.109 0.000 0.983 138 G CA 0.107 45.009 45.100 -0.331 0.000 0.676 138 G HN 0.684 nan 8.290 nan 0.000 0.528 139 N N -2.096 116.534 118.700 -0.118 0.000 2.727 139 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 139 N C 1.220 176.731 175.510 0.002 0.000 1.048 139 N CA 1.375 54.402 53.050 -0.040 0.000 0.714 139 N CB -1.322 37.158 38.487 -0.012 0.000 0.959 139 N HN 1.567 nan 8.380 nan 0.000 0.544 140 A N -0.207 122.604 122.820 -0.015 0.000 2.259 140 A HA 0.469 4.789 4.320 -0.000 0.000 0.208 140 A C 1.538 179.215 177.584 0.155 0.000 1.201 140 A CA 1.228 53.296 52.037 0.052 0.000 0.824 140 A CB -0.213 18.770 19.000 -0.030 0.000 0.838 140 A HN 1.122 nan 8.150 nan 0.000 0.485 141 G N -0.052 108.826 108.800 0.130 0.000 2.645 141 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.246 141 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.246 141 G C 0.423 175.490 174.900 0.279 0.000 1.322 141 G CA 0.167 45.370 45.100 0.170 0.000 0.898 141 G HN 1.719 nan 8.290 nan 0.000 0.573 142 S N -0.498 115.326 115.700 0.206 0.000 2.606 142 S HA 0.532 5.001 4.470 -0.000 0.000 0.257 142 S C 0.486 175.170 174.600 0.141 0.000 1.327 142 S CA 0.428 58.730 58.200 0.171 0.000 0.984 142 S CB 0.784 64.037 63.200 0.088 0.000 0.941 142 S HN 0.851 nan 8.310 nan 0.000 0.576 143 R N 0.888 121.381 120.500 -0.011 0.000 2.198 143 R HA 0.384 4.724 4.340 -0.000 0.000 0.339 143 R C 0.352 176.579 176.300 -0.122 0.000 1.020 143 R CA -0.347 55.627 56.100 -0.209 0.000 0.864 143 R CB 0.459 30.604 30.300 -0.259 0.000 1.105 143 R HN 0.603 nan 8.270 nan 0.000 0.463 144 L N 1.264 122.416 121.223 -0.119 0.000 2.307 144 L HA 0.278 4.618 4.340 -0.000 0.000 0.211 144 L C 0.769 177.587 176.870 -0.087 0.000 1.099 144 L CA 0.367 55.157 54.840 -0.083 0.000 0.816 144 L CB 0.073 42.078 42.059 -0.089 0.000 0.952 144 L HN 0.648 nan 8.230 nan 0.000 0.455 145 A N -0.780 121.976 122.820 -0.107 0.000 2.605 145 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 145 A C -1.058 176.469 177.584 -0.096 0.000 1.062 145 A CA -0.564 51.423 52.037 -0.084 0.000 0.682 145 A CB 1.049 20.014 19.000 -0.059 0.000 1.278 145 A HN 0.214 nan 8.150 nan 0.000 0.410 146 c N -0.915 117.638 118.600 -0.078 0.000 3.314 146 c HA 1.071 5.641 4.570 -0.000 0.000 0.344 146 c C 0.108 174.169 174.090 -0.048 0.000 1.461 146 c CA -0.152 56.129 56.329 -0.079 0.000 1.249 146 c CB 1.188 43.625 42.510 -0.122 0.000 1.632 146 c HN 2.630 nan 8.230 nan 0.000 0.452 147 G N -0.371 108.405 108.800 -0.041 0.000 2.616 147 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 147 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 147 G C -1.751 173.132 174.900 -0.030 0.000 1.489 147 G CA -0.401 44.683 45.100 -0.026 0.000 0.836 147 G HN 1.315 nan 8.290 nan 0.000 0.527 148 V N 1.610 121.506 119.914 -0.031 0.000 2.530 148 V HA 0.307 4.427 4.120 -0.000 0.000 0.282 148 V C 0.663 176.724 176.094 -0.055 0.000 1.048 148 V CA -0.345 61.928 62.300 -0.045 0.000 0.997 148 V CB 1.159 32.959 31.823 -0.039 0.000 0.987 148 V HN 0.549 nan 8.190 nan 0.000 0.477 149 I N 4.442 124.953 120.570 -0.099 0.000 2.452 149 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 149 I C 0.968 177.005 176.117 -0.132 0.000 1.079 149 I CA 0.606 61.820 61.300 -0.144 0.000 1.387 149 I CB 0.572 38.385 38.000 -0.311 0.000 1.404 149 I HN 0.733 nan 8.210 nan 0.000 0.522 150 G N 6.415 115.161 108.800 -0.089 0.000 2.498 150 G HA2 0.669 4.629 3.960 -0.000 0.000 0.312 150 G HA3 0.669 4.629 3.960 -0.000 0.000 0.312 150 G C -0.457 174.408 174.900 -0.059 0.000 1.230 150 G CA -0.864 44.194 45.100 -0.069 0.000 0.968 150 G HN 0.483 nan 8.290 nan 0.000 0.481 151 I N 1.022 121.563 120.570 -0.049 0.000 2.710 151 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 151 I C 0.907 177.017 176.117 -0.011 0.000 1.181 151 I CA 0.266 61.548 61.300 -0.031 0.000 1.430 151 I CB 0.934 38.919 38.000 -0.024 0.000 1.367 151 I HN 0.504 nan 8.210 nan 0.000 0.577 152 A N 6.228 129.050 122.820 0.004 0.000 2.384 152 A HA 0.509 4.829 4.320 -0.000 0.000 0.312 152 A C -0.451 177.147 177.584 0.023 0.000 1.113 152 A CA -0.604 51.442 52.037 0.014 0.000 0.779 152 A CB 1.583 20.595 19.000 0.020 0.000 1.307 152 A HN 0.733 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.815 119.800 0.024 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481