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 1y60_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRKS ATHPFAAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 K N 0.797 121.198 120.400 0.001 0.000 2.029 3 K HA 0.287 4.607 4.320 -0.000 0.000 0.205 3 K C 0.249 176.852 176.600 0.004 0.000 1.042 3 K CA 1.712 58.001 56.287 0.002 0.000 0.949 3 K CB -0.132 32.368 32.500 -0.001 0.000 0.740 3 K HN 0.464 nan 8.250 nan 0.000 0.442 4 I N 2.114 122.687 120.570 0.005 0.000 2.377 4 I HA 0.149 4.319 4.170 -0.000 0.000 0.282 4 I C 0.221 176.347 176.117 0.014 0.000 1.091 4 I CA -0.281 61.025 61.300 0.010 0.000 1.207 4 I CB 1.300 39.306 38.000 0.009 0.000 1.429 4 I HN 0.243 nan 8.210 nan 0.000 0.491 5 T N 0.822 115.384 114.554 0.015 0.000 3.040 5 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 5 T C 0.514 175.226 174.700 0.020 0.000 1.058 5 T CA -0.048 62.062 62.100 0.016 0.000 0.988 5 T CB 0.068 68.943 68.868 0.012 0.000 0.993 5 T HN 0.562 nan 8.240 nan 0.000 0.519 6 K N -0.081 120.332 120.400 0.022 0.000 2.469 6 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 6 K C -1.351 175.267 176.600 0.031 0.000 1.027 6 K CA -1.093 55.208 56.287 0.024 0.000 0.893 6 K CB 1.472 33.983 32.500 0.019 0.000 1.460 6 K HN -0.132 nan 8.250 nan 0.000 0.449 7 V N 2.306 122.239 119.914 0.032 0.000 2.572 7 V HA 0.072 4.192 4.120 -0.000 0.000 0.291 7 V C -0.237 175.878 176.094 0.036 0.000 1.039 7 V CA 0.129 62.452 62.300 0.039 0.000 1.055 7 V CB 0.650 32.495 31.823 0.037 0.000 0.969 7 V HN 0.567 nan 8.190 nan 0.000 0.482 8 Q N 3.242 123.067 119.800 0.042 0.000 2.394 8 Q HA 0.632 4.972 4.340 -0.000 0.000 0.273 8 Q C -1.256 174.772 176.000 0.046 0.000 1.089 8 Q CA -0.668 55.157 55.803 0.037 0.000 0.812 8 Q CB 2.813 31.570 28.738 0.030 0.000 1.353 8 Q HN 0.498 nan 8.270 nan 0.000 0.438 9 V N 0.496 120.435 119.914 0.042 0.000 2.495 9 V HA 0.809 4.929 4.120 -0.000 0.000 0.298 9 V C 0.141 176.262 176.094 0.043 0.000 1.031 9 V CA -0.603 61.727 62.300 0.050 0.000 0.871 9 V CB 1.804 33.656 31.823 0.049 0.000 0.988 9 V HN 0.844 nan 8.190 nan 0.000 0.432 10 G N 2.640 111.469 108.800 0.048 0.000 2.498 10 G HA2 0.774 4.734 3.960 -0.000 0.000 0.312 10 G HA3 0.774 4.734 3.960 -0.000 0.000 0.312 10 G C -1.404 173.525 174.900 0.050 0.000 1.230 10 G CA -0.295 44.828 45.100 0.038 0.000 0.968 10 G HN 0.585 nan 8.290 nan 0.000 0.481 11 E N -0.682 119.547 120.200 0.048 0.000 2.390 11 E HA 0.628 4.978 4.350 -0.000 0.000 0.280 11 E C -1.649 174.986 176.600 0.059 0.000 0.992 11 E CA -0.746 55.703 56.400 0.081 0.000 0.790 11 E CB 2.167 31.928 29.700 0.101 0.000 1.248 11 E HN 1.302 nan 8.360 nan 0.000 0.447 12 A N 3.155 126.024 122.820 0.081 0.000 2.583 12 A HA 0.540 4.860 4.320 -0.000 0.000 0.298 12 A C -2.050 175.468 177.584 -0.110 0.000 1.055 12 A CA -0.650 51.372 52.037 -0.026 0.000 0.714 12 A CB 0.953 19.935 19.000 -0.031 0.000 1.277 12 A HN 0.485 nan 8.150 nan 0.000 0.406 13 L N 2.507 123.549 121.223 -0.302 0.000 2.356 13 L HA 0.874 5.214 4.340 -0.000 0.000 0.277 13 L C -1.571 175.145 176.870 -0.257 0.000 0.996 13 L CA -0.689 53.895 54.840 -0.426 0.000 0.822 13 L CB 1.647 43.255 42.059 -0.752 0.000 1.256 13 L HN 0.585 nan 8.230 nan 0.000 0.413 14 V N 4.610 124.404 119.914 -0.200 0.000 2.760 14 V HA 0.969 5.089 4.120 -0.000 0.000 0.309 14 V C 0.355 176.184 176.094 -0.442 0.000 1.077 14 V CA 0.235 62.398 62.300 -0.228 0.000 0.910 14 V CB 1.286 33.046 31.823 -0.106 0.000 1.008 14 V HN 1.132 nan 8.190 nan 0.000 0.424 15 G N 4.211 112.597 108.800 -0.689 0.000 2.466 15 G HA2 0.265 4.225 3.960 -0.000 0.000 0.316 15 G HA3 0.265 4.225 3.960 -0.000 0.000 0.316 15 G C -1.302 173.212 174.900 -0.643 0.000 1.270 15 G CA 0.168 44.433 45.100 -1.391 0.000 0.982 15 G HN 1.362 nan 8.290 nan 0.000 0.506 16 D N -2.332 117.795 120.400 -0.455 0.000 2.779 16 D HA 0.751 5.391 4.640 -0.000 0.000 0.331 16 D C 0.830 177.135 176.300 0.009 0.000 1.331 16 D CA 0.872 54.786 54.000 -0.144 0.000 0.866 16 D CB 0.596 41.331 40.800 -0.109 0.000 1.409 16 D HN 2.304 nan 8.370 nan 0.000 0.486 17 G N -0.251 108.546 108.800 -0.004 0.000 2.601 17 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 17 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 17 G C 0.287 175.184 174.900 -0.006 0.000 1.294 17 G CA 0.272 45.373 45.100 0.002 0.000 0.912 17 G HN 0.636 nan 8.290 nan 0.000 0.574 18 N N 0.705 119.378 118.700 -0.044 0.000 2.494 18 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 18 N C 1.714 177.248 175.510 0.040 0.000 1.076 18 N CA 1.391 54.383 53.050 -0.096 0.000 0.908 18 N CB 0.081 38.454 38.487 -0.190 0.000 0.967 18 N HN 0.598 nan 8.380 nan 0.000 0.449 19 E N 0.210 120.479 120.200 0.114 0.000 2.479 19 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 19 E C 0.184 176.989 176.600 0.342 0.000 1.049 19 E CA -0.215 56.298 56.400 0.189 0.000 0.870 19 E CB 0.318 30.107 29.700 0.148 0.000 0.944 19 E HN -0.051 nan 8.360 nan 0.000 0.492 20 V N 1.258 121.332 119.914 0.266 0.000 2.681 20 V HA 0.075 4.195 4.120 -0.000 0.000 0.306 20 V C 0.050 176.315 176.094 0.285 0.000 1.077 20 V CA 0.253 62.652 62.300 0.165 0.000 1.224 20 V CB 0.231 32.091 31.823 0.061 0.000 0.879 20 V HN 0.254 nan 8.190 nan 0.000 0.494 21 A N 6.052 128.987 122.820 0.191 0.000 2.312 21 A HA 0.672 4.992 4.320 -0.000 0.000 0.326 21 A C -0.473 177.220 177.584 0.181 0.000 1.172 21 A CA -0.445 51.738 52.037 0.243 0.000 0.821 21 A CB 0.597 19.722 19.000 0.210 0.000 1.166 21 A HN 1.148 nan 8.150 nan 0.000 0.493 22 H N 2.076 121.227 119.070 0.135 0.000 3.108 22 H HA 0.455 5.011 4.556 -0.000 0.000 0.329 22 H C -1.463 173.898 175.328 0.054 0.000 0.978 22 H CA -0.799 55.265 56.048 0.026 0.000 1.413 22 H CB 0.675 30.379 29.762 -0.097 0.000 1.670 22 H HN 0.480 nan 8.280 nan 0.000 0.512 23 I N 4.107 124.842 120.570 0.276 0.000 2.412 23 I HA 0.187 4.357 4.170 -0.000 0.000 0.296 23 I C -0.468 175.710 176.117 0.101 0.000 0.987 23 I CA -0.505 60.866 61.300 0.118 0.000 1.180 23 I CB 1.556 39.590 38.000 0.057 0.000 1.340 23 I HN 0.702 nan 8.210 nan 0.000 0.455 24 D N 6.324 126.743 120.400 0.030 0.000 2.425 24 D HA 0.606 5.246 4.640 -0.000 0.000 0.240 24 D C -0.686 175.657 176.300 0.072 0.000 1.080 24 D CA -0.113 53.917 54.000 0.051 0.000 0.836 24 D CB 2.123 42.957 40.800 0.057 0.000 1.125 24 D HN 0.345 nan 8.370 nan 0.000 0.525 25 L N 2.583 123.855 121.223 0.082 0.000 2.388 25 L HA 0.671 5.011 4.340 -0.000 0.000 0.264 25 L C -1.569 175.368 176.870 0.112 0.000 0.998 25 L CA -0.656 54.241 54.840 0.094 0.000 0.817 25 L CB 1.666 43.757 42.059 0.053 0.000 1.338 25 L HN 0.339 nan 8.230 nan 0.000 0.414 26 I N 4.729 125.385 120.570 0.143 0.000 2.582 26 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 26 I C -1.043 175.150 176.117 0.127 0.000 1.066 26 I CA -0.562 60.815 61.300 0.128 0.000 1.053 26 I CB 2.328 40.414 38.000 0.143 0.000 1.241 26 I HN 0.533 nan 8.210 nan 0.000 0.421 27 I N 3.907 124.536 120.570 0.098 0.000 2.686 27 I HA 0.867 5.037 4.170 -0.000 0.000 0.295 27 I C -0.772 175.398 176.117 0.088 0.000 1.114 27 I CA -0.075 61.282 61.300 0.096 0.000 1.038 27 I CB 2.183 40.221 38.000 0.063 0.000 1.238 27 I HN 0.690 nan 8.210 nan 0.000 0.420 28 G N 6.213 115.076 108.800 0.106 0.000 2.632 28 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 28 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 28 G C -3.406 171.570 174.900 0.126 0.000 1.465 28 G CA -0.821 44.336 45.100 0.094 0.000 0.824 28 G HN 0.359 nan 8.290 nan 0.000 0.509 29 P HA 0.328 nan 4.420 nan 0.000 0.279 29 P C -0.261 177.138 177.300 0.166 0.000 1.276 29 P CA -0.670 62.496 63.100 0.110 0.000 0.801 29 P CB 1.350 33.084 31.700 0.057 0.000 1.127 30 R N -0.371 120.238 120.500 0.181 0.000 2.640 30 R HA 0.223 4.563 4.340 -0.000 0.000 0.270 30 R C 1.220 177.570 176.300 0.082 0.000 1.024 30 R CA 1.578 57.798 56.100 0.200 0.000 1.085 30 R CB -0.905 29.486 30.300 0.151 0.000 0.963 30 R HN 0.867 nan 8.270 nan 0.000 0.426 31 G N 1.912 110.733 108.800 0.036 0.000 2.179 31 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 31 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 31 G C -0.082 174.819 174.900 0.002 0.000 0.977 31 G CA 0.441 45.548 45.100 0.012 0.000 0.641 31 G HN 0.848 nan 8.290 nan 0.000 0.533 32 S N -0.675 115.026 115.700 0.002 0.000 2.718 32 S HA 0.770 5.240 4.470 -0.000 0.000 0.300 32 S C -1.322 173.266 174.600 -0.019 0.000 1.117 32 S CA -0.832 57.370 58.200 0.003 0.000 1.002 32 S CB 2.581 65.796 63.200 0.026 0.000 1.092 32 S HN -0.103 nan 8.310 nan 0.000 0.542 33 P HA 0.072 nan 4.420 nan 0.000 0.228 33 P C 1.222 178.516 177.300 -0.010 0.000 1.151 33 P CA 1.268 64.360 63.100 -0.013 0.000 0.770 33 P CB -0.180 31.519 31.700 -0.002 0.000 0.786 34 A N -0.146 122.678 122.820 0.007 0.000 1.930 34 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 34 A C 2.297 179.857 177.584 -0.040 0.000 1.175 34 A CA 1.479 53.541 52.037 0.042 0.000 0.627 34 A CB -1.022 18.038 19.000 0.099 0.000 0.815 34 A HN 0.192 nan 8.150 nan 0.000 0.443 35 E N -0.719 119.350 120.200 -0.219 0.000 2.106 35 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 35 E C 1.873 178.310 176.600 -0.272 0.000 0.984 35 E CA 1.496 57.519 56.400 -0.628 0.000 0.806 35 E CB -0.093 29.198 29.700 -0.682 0.000 0.750 35 E HN 0.527 nan 8.360 nan 0.000 0.458 36 T N 0.416 114.892 114.554 -0.131 0.000 2.737 36 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 36 T C 1.837 176.520 174.700 -0.027 0.000 1.038 36 T CA 1.320 63.381 62.100 -0.065 0.000 1.144 36 T CB -0.254 68.585 68.868 -0.047 0.000 0.866 36 T HN 0.320 nan 8.240 nan 0.000 0.434 37 A N 0.697 123.508 122.820 -0.014 0.000 1.969 37 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 37 A C 1.990 179.589 177.584 0.024 0.000 1.169 37 A CA 1.105 53.135 52.037 -0.011 0.000 0.635 37 A CB -0.905 18.088 19.000 -0.011 0.000 0.810 37 A HN 0.514 nan 8.150 nan 0.000 0.445 38 F N 0.425 120.330 119.950 -0.075 0.000 2.075 38 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 38 F C 2.432 178.219 175.800 -0.023 0.000 1.113 38 F CA 2.059 60.048 58.000 -0.018 0.000 1.218 38 F CB -0.528 38.447 39.000 -0.042 0.000 0.984 38 F HN 0.296 nan 8.300 nan 0.000 0.472 39 C N 0.842 120.233 119.300 0.152 0.000 2.446 39 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 39 C C 2.518 177.485 174.990 -0.038 0.000 1.275 39 C CA 1.158 60.214 59.018 0.064 0.000 1.727 39 C CB -1.447 26.341 27.740 0.080 0.000 2.010 39 C HN 0.538 nan 8.230 nan 0.000 0.486 40 N N 0.947 119.623 118.700 -0.040 0.000 2.244 40 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 40 N C 1.853 177.312 175.510 -0.085 0.000 1.016 40 N CA 1.618 54.635 53.050 -0.056 0.000 0.866 40 N CB -0.628 37.827 38.487 -0.053 0.000 0.980 40 N HN 0.649 nan 8.380 nan 0.000 0.430 41 G N 0.933 109.661 108.800 -0.120 0.000 2.394 41 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 41 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 41 G C 1.580 176.399 174.900 -0.135 0.000 1.176 41 G CA 0.205 45.218 45.100 -0.145 0.000 0.786 41 G HN 0.225 nan 8.290 nan 0.000 0.533 42 L N 1.546 122.646 121.223 -0.205 0.000 2.083 42 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 42 L C 2.889 179.707 176.870 -0.088 0.000 1.083 42 L CA 1.969 56.703 54.840 -0.177 0.000 0.752 42 L CB -0.252 41.651 42.059 -0.261 0.000 0.899 42 L HN 0.197 nan 8.230 nan 0.000 0.433 43 V N -2.485 117.387 119.914 -0.070 0.000 3.217 43 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 43 V C 0.932 177.009 176.094 -0.029 0.000 1.135 43 V CA 0.892 63.169 62.300 -0.038 0.000 1.142 43 V CB -1.092 30.715 31.823 -0.027 0.000 0.754 43 V HN 0.580 nan 8.190 nan 0.000 0.484 44 N N 2.279 120.958 118.700 -0.034 0.000 2.699 44 N HA 0.310 5.050 4.740 -0.000 0.000 0.232 44 N C -0.931 174.580 175.510 0.002 0.000 1.027 44 N CA -0.249 52.788 53.050 -0.021 0.000 0.920 44 N CB -0.161 38.303 38.487 -0.038 0.000 1.148 44 N HN 0.685 nan 8.380 nan 0.000 0.509 45 N N 1.814 120.526 118.700 0.020 0.000 2.430 45 N HA 0.492 5.232 4.740 -0.000 0.000 0.298 45 N C -0.755 174.800 175.510 0.075 0.000 1.130 45 N CA -0.743 52.341 53.050 0.056 0.000 0.894 45 N CB 1.274 39.788 38.487 0.044 0.000 1.209 45 N HN 0.418 nan 8.380 nan 0.000 0.503 46 K N 0.059 120.536 120.400 0.128 0.000 2.495 46 K HA 0.282 4.602 4.320 -0.000 0.000 0.268 46 K C -1.206 175.529 176.600 0.224 0.000 1.008 46 K CA -0.855 55.523 56.287 0.152 0.000 0.882 46 K CB 1.017 33.591 32.500 0.123 0.000 1.443 46 K HN 0.486 nan 8.250 nan 0.000 0.447 47 H N -0.138 119.005 119.070 0.121 0.000 3.070 47 H HA 0.199 4.755 4.556 -0.000 0.000 0.313 47 H C 1.247 176.683 175.328 0.180 0.000 0.997 47 H CA 2.401 58.515 56.048 0.110 0.000 1.438 47 H CB -0.064 29.743 29.762 0.075 0.000 1.455 47 H HN 0.901 nan 8.280 nan 0.000 0.575 48 G N 3.765 112.336 108.800 -0.381 0.000 2.234 48 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 48 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 48 G C 0.015 174.564 174.900 -0.585 0.000 0.987 48 G CA 0.376 45.190 45.100 -0.478 0.000 0.625 48 G HN 0.546 nan 8.290 nan 0.000 0.532 49 F N 1.548 121.487 119.950 -0.017 0.000 2.949 49 F HA 0.545 5.072 4.527 0.000 0.000 0.376 49 F C 0.087 175.931 175.800 0.074 0.000 1.205 49 F CA -0.571 57.460 58.000 0.052 0.000 1.155 49 F CB 1.901 40.930 39.000 0.048 0.000 1.495 49 F HN -0.027 nan 8.300 nan 0.000 0.551 50 T N 1.492 116.169 114.554 0.204 0.000 2.823 50 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 50 T C -0.233 174.593 174.700 0.209 0.000 0.998 50 T CA -0.619 61.565 62.100 0.140 0.000 0.994 50 T CB 1.461 70.345 68.868 0.028 0.000 0.960 50 T HN 0.311 nan 8.240 nan 0.000 0.448 51 S N 3.079 118.871 115.700 0.153 0.000 2.475 51 S HA 0.757 5.227 4.470 -0.000 0.000 0.298 51 S C -0.645 173.997 174.600 0.070 0.000 1.119 51 S CA -0.783 57.541 58.200 0.206 0.000 1.085 51 S CB 0.670 63.972 63.200 0.171 0.000 1.028 51 S HN 0.466 nan 8.310 nan 0.000 0.489 52 L N 1.880 123.178 121.223 0.124 0.000 2.376 52 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 52 L C -0.833 176.102 176.870 0.108 0.000 1.013 52 L CA -1.050 53.795 54.840 0.008 0.000 0.822 52 L CB 1.258 43.178 42.059 -0.231 0.000 1.388 52 L HN 0.435 nan 8.230 nan 0.000 0.413 53 L N 1.746 123.013 121.223 0.073 0.000 2.453 53 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 53 L C 0.594 177.566 176.870 0.170 0.000 1.182 53 L CA -0.095 54.831 54.840 0.143 0.000 0.858 53 L CB 0.760 42.907 42.059 0.148 0.000 1.120 53 L HN 0.705 nan 8.230 nan 0.000 0.474 54 A N 3.995 126.927 122.820 0.187 0.000 2.409 54 A HA 0.552 4.872 4.320 -0.000 0.000 0.262 54 A C -0.291 177.375 177.584 0.136 0.000 1.113 54 A CA -0.409 51.727 52.037 0.164 0.000 0.790 54 A CB 0.540 19.619 19.000 0.131 0.000 1.046 54 A HN 0.578 nan 8.150 nan 0.000 0.496 55 V N 1.378 121.373 119.914 0.135 0.000 2.789 55 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 55 V C 0.760 176.933 176.094 0.132 0.000 1.073 55 V CA -0.626 61.744 62.300 0.117 0.000 0.921 55 V CB 1.353 33.240 31.823 0.107 0.000 1.009 55 V HN 0.821 nan 8.190 nan 0.000 0.426 56 I N 2.064 122.705 120.570 0.120 0.000 2.315 56 I HA 0.258 4.428 4.170 -0.000 0.000 0.248 56 I C 1.188 177.463 176.117 0.262 0.000 1.117 56 I CA 2.037 63.439 61.300 0.170 0.000 1.404 56 I CB 0.031 38.102 38.000 0.118 0.000 1.071 56 I HN 0.983 nan 8.210 nan 0.000 0.419 57 A N -0.700 122.210 122.820 0.151 0.000 2.601 57 A HA 0.574 4.893 4.320 -0.000 0.000 0.291 57 A C -2.744 174.886 177.584 0.076 0.000 1.075 57 A CA -1.003 51.097 52.037 0.105 0.000 0.671 57 A CB 0.458 19.501 19.000 0.072 0.000 1.277 57 A HN -0.234 nan 8.150 nan 0.000 0.417 58 P HA 0.169 nan 4.420 nan 0.000 0.265 58 P C 0.000 177.324 177.300 0.039 0.000 1.193 58 P CA 0.867 63.994 63.100 0.044 0.000 0.765 58 P CB 0.216 31.934 31.700 0.030 0.000 0.823 59 N N -0.034 118.689 118.700 0.038 0.000 2.878 59 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 59 N C -0.449 175.084 175.510 0.038 0.000 1.021 59 N CA 0.710 53.781 53.050 0.034 0.000 0.873 59 N CB -1.256 37.247 38.487 0.026 0.000 1.128 59 N HN 0.288 nan 8.380 nan 0.000 0.571 60 L N 0.464 121.716 121.223 0.049 0.000 2.448 60 L HA 0.390 4.730 4.340 -0.000 0.000 0.257 60 L C -2.452 174.455 176.870 0.061 0.000 1.504 60 L CA -1.132 53.738 54.840 0.051 0.000 0.852 60 L CB 1.319 43.410 42.059 0.053 0.000 1.051 60 L HN -0.171 nan 8.230 nan 0.000 0.518 61 P HA 0.200 nan 4.420 nan 0.000 0.274 61 P C -0.148 177.185 177.300 0.055 0.000 1.231 61 P CA -0.306 62.836 63.100 0.070 0.000 0.790 61 P CB 0.942 32.687 31.700 0.076 0.000 0.951 62 C N 1.980 121.315 119.300 0.058 0.000 2.595 62 C HA 0.588 5.048 4.460 -0.000 0.000 0.384 62 C C 0.015 175.017 174.990 0.020 0.000 1.289 62 C CA -0.564 58.476 59.018 0.037 0.000 2.372 62 C CB -0.280 27.482 27.740 0.036 0.000 2.593 62 C HN 0.394 nan 8.230 nan 0.000 0.639 63 K N 2.666 123.064 120.400 -0.004 0.000 2.443 63 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 63 K C -2.672 173.901 176.600 -0.045 0.000 0.933 63 K CA -1.851 54.413 56.287 -0.039 0.000 0.792 63 K CB 1.910 34.385 32.500 -0.043 0.000 1.185 63 K HN 0.565 nan 8.250 nan 0.000 0.425 64 P HA -0.066 nan 4.420 nan 0.000 0.266 64 P C -0.367 176.863 177.300 -0.118 0.000 1.193 64 P CA -0.129 62.888 63.100 -0.139 0.000 0.770 64 P CB 0.436 32.046 31.700 -0.149 0.000 0.836 65 N N 1.435 120.002 118.700 -0.222 0.000 2.294 65 N HA 0.018 4.758 4.740 -0.000 0.000 0.263 65 N C 0.025 175.575 175.510 0.066 0.000 1.281 65 N CA 0.992 53.968 53.050 -0.125 0.000 0.846 65 N CB -0.211 38.036 38.487 -0.399 0.000 1.061 65 N HN 0.386 nan 8.380 nan 0.000 0.478 66 T N 2.431 117.163 114.554 0.298 0.000 2.848 66 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 66 T C -0.286 174.693 174.700 0.465 0.000 0.995 66 T CA -0.589 61.731 62.100 0.367 0.000 0.970 66 T CB 1.650 70.629 68.868 0.186 0.000 0.976 66 T HN 0.244 nan 8.240 nan 0.000 0.441 67 L N 4.020 125.526 121.223 0.472 0.000 2.295 67 L HA 0.711 5.051 4.340 -0.000 0.000 0.285 67 L C -0.811 176.216 176.870 0.261 0.000 1.035 67 L CA -0.351 54.632 54.840 0.238 0.000 0.806 67 L CB 0.914 42.980 42.059 0.011 0.000 1.214 67 L HN 0.667 nan 8.230 nan 0.000 0.426 68 M N 5.943 125.676 119.600 0.222 0.000 2.364 68 M HA 0.545 5.025 4.480 -0.000 0.000 0.334 68 M C -1.357 175.081 176.300 0.229 0.000 1.107 68 M CA -0.470 54.889 55.300 0.098 0.000 0.988 68 M CB 1.590 34.264 32.600 0.123 0.000 1.673 68 M HN 0.572 nan 8.290 nan 0.000 0.441 69 F N 0.717 120.743 119.950 0.127 0.000 2.601 69 F HA 0.622 5.149 4.527 -0.000 0.000 0.309 69 F C -0.644 175.229 175.800 0.121 0.000 1.089 69 F CA -1.315 56.777 58.000 0.154 0.000 0.940 69 F CB 0.785 39.868 39.000 0.138 0.000 1.273 69 F HN 0.550 nan 8.300 nan 0.000 0.450 70 N N 1.495 120.355 118.700 0.266 0.000 2.508 70 N HA 0.315 5.055 4.740 -0.000 0.000 0.285 70 N C -0.533 175.187 175.510 0.350 0.000 1.144 70 N CA -0.671 52.458 53.050 0.130 0.000 0.978 70 N CB 2.502 40.961 38.487 -0.047 0.000 1.180 70 N HN 0.888 nan 8.380 nan 0.000 0.484 71 K N -0.031 120.521 120.400 0.254 0.000 2.244 71 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 71 K C 0.072 176.885 176.600 0.355 0.000 1.052 71 K CA 0.268 56.770 56.287 0.358 0.000 0.980 71 K CB 0.370 33.058 32.500 0.313 0.000 0.838 71 K HN 0.282 nan 8.250 nan 0.000 0.481 72 V N 2.913 122.900 119.914 0.122 0.000 2.465 72 V HA 0.071 4.191 4.120 -0.000 0.000 0.279 72 V C 0.029 175.989 176.094 -0.223 0.000 1.045 72 V CA -0.510 61.794 62.300 0.006 0.000 0.938 72 V CB 1.322 33.070 31.823 -0.125 0.000 0.986 72 V HN 0.246 nan 8.190 nan 0.000 0.467 73 T N 6.638 121.065 114.554 -0.212 0.000 2.891 73 T HA 0.107 4.457 4.350 -0.000 0.000 0.296 73 T C 0.130 174.575 174.700 -0.425 0.000 1.025 73 T CA 0.590 62.383 62.100 -0.512 0.000 1.149 73 T CB -0.184 68.586 68.868 -0.163 0.000 1.007 73 T HN 0.377 nan 8.240 nan 0.000 0.528 74 I N 4.440 124.697 120.570 -0.522 0.000 2.297 74 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 74 I C 1.060 177.023 176.117 -0.257 0.000 1.033 74 I CA -0.416 60.703 61.300 -0.301 0.000 1.253 74 I CB 0.792 38.648 38.000 -0.240 0.000 1.396 74 I HN 0.626 nan 8.210 nan 0.000 0.476 75 N N 4.326 122.926 118.700 -0.166 0.000 2.322 75 N HA 0.040 4.780 4.740 -0.000 0.000 0.181 75 N C -0.347 175.134 175.510 -0.047 0.000 1.088 75 N CA 0.314 53.294 53.050 -0.117 0.000 0.885 75 N CB 0.496 38.926 38.487 -0.095 0.000 1.013 75 N HN 0.697 nan 8.380 nan 0.000 0.472 76 D N -2.046 118.334 120.400 -0.033 0.000 2.626 76 D HA 0.461 5.101 4.640 -0.000 0.000 0.278 76 D C 0.476 176.780 176.300 0.006 0.000 1.211 76 D CA -0.732 53.268 54.000 -0.001 0.000 0.903 76 D CB 0.443 41.249 40.800 0.011 0.000 1.408 76 D HN -0.144 nan 8.370 nan 0.000 0.454 77 A N -0.146 122.685 122.820 0.018 0.000 1.933 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 77 A C 2.071 179.670 177.584 0.025 0.000 1.175 77 A CA 1.830 53.881 52.037 0.024 0.000 0.628 77 A CB -0.757 18.257 19.000 0.023 0.000 0.814 77 A HN 0.570 nan 8.150 nan 0.000 0.444 78 R N -0.432 120.081 120.500 0.022 0.000 2.096 78 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 78 R C 2.367 178.674 176.300 0.011 0.000 1.139 78 R CA 2.092 58.203 56.100 0.020 0.000 0.952 78 R CB -0.325 29.991 30.300 0.026 0.000 0.854 78 R HN 0.708 nan 8.270 nan 0.000 0.436 79 Q N -0.648 119.155 119.800 0.005 0.000 2.079 79 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 79 Q C 2.146 178.134 176.000 -0.020 0.000 0.974 79 Q CA 1.472 57.262 55.803 -0.021 0.000 0.840 79 Q CB -0.080 28.634 28.738 -0.040 0.000 0.898 79 Q HN 0.441 nan 8.270 nan 0.000 0.430 80 A N 0.342 123.177 122.820 0.024 0.000 1.902 80 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 80 A C 2.297 179.974 177.584 0.155 0.000 1.181 80 A CA 1.442 53.550 52.037 0.117 0.000 0.623 80 A CB -0.661 18.408 19.000 0.115 0.000 0.818 80 A HN 0.220 nan 8.150 nan 0.000 0.443 81 V N -0.135 119.830 119.914 0.085 0.000 2.427 81 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 81 V C 2.598 178.715 176.094 0.037 0.000 1.051 81 V CA 2.100 64.448 62.300 0.079 0.000 1.048 81 V CB -0.926 30.925 31.823 0.047 0.000 0.666 81 V HN 0.631 nan 8.190 nan 0.000 0.456 82 Q N -0.900 118.895 119.800 -0.008 0.000 2.050 82 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 82 Q C 2.282 178.217 176.000 -0.108 0.000 0.980 82 Q CA 2.097 57.872 55.803 -0.046 0.000 0.840 82 Q CB -0.344 28.359 28.738 -0.058 0.000 0.898 82 Q HN 0.537 nan 8.270 nan 0.000 0.424 83 M N 0.025 119.506 119.600 -0.197 0.000 2.086 83 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 83 M C 0.509 176.435 176.300 -0.624 0.000 1.067 83 M CA 1.727 56.740 55.300 -0.478 0.000 1.116 83 M CB 0.001 32.185 32.600 -0.694 0.000 1.348 83 M HN 0.103 nan 8.290 nan 0.000 0.407 84 F N -0.427 119.523 119.950 0.001 0.000 2.916 84 F HA 0.459 4.986 4.527 0.000 0.000 0.294 84 F C 1.232 177.047 175.800 0.025 0.000 1.189 84 F CA -0.062 57.947 58.000 0.016 0.000 1.369 84 F CB -0.358 38.649 39.000 0.012 0.000 0.961 84 F HN 0.248 nan 8.300 nan 0.000 0.508 85 G N 0.580 109.438 108.800 0.096 0.000 2.673 85 G HA2 0.107 4.067 3.960 -0.000 0.000 0.185 85 G HA3 0.107 4.067 3.960 -0.000 0.000 0.185 85 G C -1.440 173.504 174.900 0.073 0.000 1.731 85 G CA -0.069 45.080 45.100 0.081 0.000 0.788 85 G HN -0.085 nan 8.290 nan 0.000 0.793 86 P HA -0.044 nan 4.420 nan 0.000 0.215 86 P C 1.955 179.288 177.300 0.054 0.000 1.157 86 P CA 2.486 65.614 63.100 0.047 0.000 0.868 86 P CB -0.109 31.592 31.700 0.002 0.000 0.788 87 A N 0.158 122.976 122.820 -0.002 0.000 1.873 87 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 87 A C 2.562 180.143 177.584 -0.005 0.000 1.186 87 A CA 1.836 53.860 52.037 -0.023 0.000 0.616 87 A CB -1.593 17.346 19.000 -0.102 0.000 0.823 87 A HN 0.223 nan 8.150 nan 0.000 0.442 88 Q N -1.191 118.608 119.800 -0.001 0.000 2.061 88 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 88 Q C 2.026 178.088 176.000 0.104 0.000 0.984 88 Q CA 2.250 58.091 55.803 0.064 0.000 0.846 88 Q CB -0.327 28.508 28.738 0.161 0.000 0.902 88 Q HN 0.837 nan 8.270 nan 0.000 0.421 89 H N -0.710 118.392 119.070 0.053 0.000 2.353 89 H HA -0.050 4.506 4.556 0.000 0.000 0.300 89 H C 1.757 177.136 175.328 0.085 0.000 1.090 89 H CA 2.120 58.203 56.048 0.059 0.000 1.327 89 H CB -0.576 29.207 29.762 0.035 0.000 1.383 89 H HN 0.406 nan 8.280 nan 0.000 0.508 90 G N -0.221 108.598 108.800 0.032 0.000 2.421 90 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 90 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 90 G C 1.873 176.827 174.900 0.091 0.000 1.171 90 G CA 1.246 46.398 45.100 0.086 0.000 0.775 90 G HN 0.384 nan 8.290 nan 0.000 0.543 91 V N 1.564 121.495 119.914 0.029 0.000 2.295 91 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 91 V C 3.341 179.434 176.094 -0.003 0.000 1.049 91 V CA 2.112 64.411 62.300 -0.001 0.000 1.024 91 V CB -0.914 30.904 31.823 -0.008 0.000 0.648 91 V HN 0.484 nan 8.190 nan 0.000 0.447 92 A N -0.746 122.074 122.820 0.000 0.000 1.902 92 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 92 A C 2.218 179.792 177.584 -0.018 0.000 1.181 92 A CA 1.947 53.985 52.037 0.002 0.000 0.623 92 A CB -0.467 18.545 19.000 0.021 0.000 0.818 92 A HN 0.398 nan 8.150 nan 0.000 0.443 93 M N -0.431 119.130 119.600 -0.064 0.000 2.175 93 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 93 M C 2.478 178.894 176.300 0.194 0.000 1.063 93 M CA 1.399 56.709 55.300 0.017 0.000 1.119 93 M CB -1.476 31.066 32.600 -0.097 0.000 1.377 93 M HN 0.496 nan 8.290 nan 0.000 0.415 94 A N -0.278 122.608 122.820 0.110 0.000 1.902 94 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 94 A C 2.427 179.950 177.584 -0.103 0.000 1.181 94 A CA 1.768 53.662 52.037 -0.239 0.000 0.623 94 A CB -0.967 17.756 19.000 -0.460 0.000 0.818 94 A HN 0.282 nan 8.150 nan 0.000 0.443 95 V N -0.448 119.438 119.914 -0.047 0.000 2.295 95 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 95 V C 2.763 178.853 176.094 -0.006 0.000 1.049 95 V CA 2.398 64.683 62.300 -0.025 0.000 1.024 95 V CB -0.710 31.112 31.823 -0.002 0.000 0.648 95 V HN 0.615 nan 8.190 nan 0.000 0.447 96 Q N -0.170 119.638 119.800 0.013 0.000 2.119 96 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 96 Q C 1.878 177.897 176.000 0.032 0.000 0.972 96 Q CA 1.682 57.498 55.803 0.021 0.000 0.847 96 Q CB -0.425 28.329 28.738 0.026 0.000 0.903 96 Q HN 0.621 nan 8.270 nan 0.000 0.433 97 D N -0.612 119.826 120.400 0.063 0.000 2.144 97 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 97 D C 1.516 177.837 176.300 0.035 0.000 0.984 97 D CA 1.299 55.346 54.000 0.079 0.000 0.834 97 D CB -0.254 40.655 40.800 0.182 0.000 0.955 97 D HN 0.342 nan 8.370 nan 0.000 0.465 98 A N 0.407 123.229 122.820 0.003 0.000 1.972 98 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 98 A C 2.470 180.051 177.584 -0.005 0.000 1.169 98 A CA 1.090 53.119 52.037 -0.014 0.000 0.635 98 A CB -0.562 18.416 19.000 -0.036 0.000 0.810 98 A HN 0.154 nan 8.150 nan 0.000 0.446 99 V N -0.323 119.589 119.914 -0.003 0.000 2.323 99 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 99 V C 3.056 179.152 176.094 0.002 0.000 1.041 99 V CA 1.754 64.051 62.300 -0.004 0.000 1.025 99 V CB -1.221 30.598 31.823 -0.007 0.000 0.656 99 V HN 0.599 nan 8.190 nan 0.000 0.451 100 A N -0.060 122.766 122.820 0.010 0.000 1.908 100 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 100 A C 2.046 179.637 177.584 0.012 0.000 1.181 100 A CA 2.015 54.060 52.037 0.013 0.000 0.627 100 A CB -0.509 18.505 19.000 0.022 0.000 0.818 100 A HN 0.644 nan 8.150 nan 0.000 0.445 101 E N -1.539 118.669 120.200 0.015 0.000 2.511 101 E HA 0.251 4.601 4.350 -0.000 0.000 0.196 101 E C 1.182 177.786 176.600 0.006 0.000 1.066 101 E CA 0.285 56.692 56.400 0.013 0.000 0.871 101 E CB -0.184 29.527 29.700 0.018 0.000 0.863 101 E HN 0.781 nan 8.360 nan 0.000 0.520 102 G N 1.048 109.849 108.800 0.002 0.000 2.179 102 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 102 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 102 G C 0.923 175.821 174.900 -0.003 0.000 0.977 102 G CA 0.451 45.550 45.100 -0.001 0.000 0.641 102 G HN 0.331 nan 8.290 nan 0.000 0.533 103 I N 0.153 120.721 120.570 -0.005 0.000 2.226 103 I HA 0.067 4.237 4.170 -0.000 0.000 0.245 103 I C 1.399 177.511 176.117 -0.009 0.000 1.100 103 I CA 1.176 62.471 61.300 -0.008 0.000 1.374 103 I CB -0.047 37.945 38.000 -0.013 0.000 1.057 103 I HN 0.202 nan 8.210 nan 0.000 0.413 104 I N 1.739 122.303 120.570 -0.011 0.000 2.328 104 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 104 I C -2.315 173.795 176.117 -0.013 0.000 1.012 104 I CA -2.053 59.239 61.300 -0.013 0.000 1.195 104 I CB 1.189 39.178 38.000 -0.018 0.000 1.350 104 I HN -0.264 nan 8.210 nan 0.000 0.464 105 P HA -0.028 nan 4.420 nan 0.000 0.262 105 P C 0.503 177.794 177.300 -0.015 0.000 1.182 105 P CA 0.161 63.255 63.100 -0.011 0.000 0.761 105 P CB 0.935 32.629 31.700 -0.010 0.000 0.795 106 A N 4.399 127.211 122.820 -0.013 0.000 1.948 106 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 106 A C 1.558 179.130 177.584 -0.019 0.000 1.177 106 A CA 2.073 54.101 52.037 -0.015 0.000 0.636 106 A CB -1.081 17.913 19.000 -0.010 0.000 0.815 106 A HN 0.640 nan 8.150 nan 0.000 0.449 107 D N -0.847 119.543 120.400 -0.016 0.000 2.324 107 D HA -0.012 4.628 4.640 -0.000 0.000 0.235 107 D C 0.916 177.203 176.300 -0.023 0.000 1.095 107 D CA 0.727 54.716 54.000 -0.018 0.000 0.871 107 D CB -0.205 40.587 40.800 -0.012 0.000 0.906 107 D HN 0.658 nan 8.370 nan 0.000 0.522 108 E N -0.660 119.524 120.200 -0.028 0.000 2.541 108 E HA 0.266 4.616 4.350 -0.000 0.000 0.219 108 E C 1.729 178.296 176.600 -0.056 0.000 0.922 108 E CA 0.214 56.594 56.400 -0.034 0.000 1.095 108 E CB 0.595 30.281 29.700 -0.024 0.000 1.112 108 E HN 0.240 nan 8.360 nan 0.000 0.516 109 A N 1.587 124.374 122.820 -0.055 0.000 2.024 109 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 109 A C 1.516 179.031 177.584 -0.114 0.000 1.164 109 A CA 1.409 53.401 52.037 -0.074 0.000 0.643 109 A CB -0.177 18.791 19.000 -0.053 0.000 0.806 109 A HN 0.066 nan 8.150 nan 0.000 0.451 110 D N -0.181 120.157 120.400 -0.102 0.000 2.340 110 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 110 D C -0.143 176.055 176.300 -0.171 0.000 1.039 110 D CA 0.443 54.367 54.000 -0.127 0.000 0.866 110 D CB 0.120 40.872 40.800 -0.080 0.000 0.913 110 D HN 0.456 nan 8.370 nan 0.000 0.523 111 D N 0.502 120.803 120.400 -0.166 0.000 2.740 111 D HA 0.187 4.827 4.640 -0.000 0.000 0.301 111 D C 0.193 176.386 176.300 -0.178 0.000 1.408 111 D CA -0.012 53.893 54.000 -0.159 0.000 0.808 111 D CB 1.568 42.332 40.800 -0.060 0.000 1.128 111 D HN 0.095 nan 8.370 nan 0.000 0.465 112 L N 0.073 121.109 121.223 -0.311 0.000 2.333 112 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 112 L C -1.266 175.316 176.870 -0.481 0.000 1.014 112 L CA -0.981 53.729 54.840 -0.217 0.000 0.820 112 L CB 2.083 44.079 42.059 -0.105 0.000 1.352 112 L HN -0.127 nan 8.230 nan 0.000 0.421 113 Y N 0.279 120.518 120.300 -0.101 0.000 2.442 113 Y HA 0.634 5.184 4.550 -0.000 0.000 0.344 113 Y C -0.489 175.415 175.900 0.007 0.000 0.976 113 Y CA -0.899 57.115 58.100 -0.143 0.000 1.040 113 Y CB 2.326 40.657 38.460 -0.215 0.000 1.228 113 Y HN 0.045 nan 8.280 nan 0.000 0.451 114 V N 4.625 124.669 119.914 0.218 0.000 2.604 114 V HA 0.502 4.622 4.120 -0.000 0.000 0.305 114 V C -0.674 175.613 176.094 0.321 0.000 1.043 114 V CA -0.966 61.461 62.300 0.213 0.000 0.888 114 V CB 1.952 33.850 31.823 0.126 0.000 0.995 114 V HN 0.561 nan 8.190 nan 0.000 0.429 115 L N 4.766 126.166 121.223 0.295 0.000 2.325 115 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 115 L C -0.968 176.067 176.870 0.275 0.000 1.004 115 L CA -0.751 54.329 54.840 0.399 0.000 0.823 115 L CB 1.933 44.243 42.059 0.418 0.000 1.236 115 L HN 0.366 nan 8.230 nan 0.000 0.415 116 V N 1.769 121.727 119.914 0.074 0.000 2.376 116 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 116 V C 0.505 176.000 176.094 -0.998 0.000 1.015 116 V CA -0.554 61.594 62.300 -0.254 0.000 0.834 116 V CB 1.613 33.359 31.823 -0.129 0.000 1.001 116 V HN 0.862 nan 8.190 nan 0.000 0.428 117 G N 3.130 111.383 108.800 -0.912 0.000 2.320 117 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 117 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 117 G C -0.567 174.130 174.900 -0.339 0.000 1.126 117 G CA -0.364 44.146 45.100 -0.982 0.000 0.896 117 G HN 0.904 nan 8.290 nan 0.000 0.436 118 V N 3.047 122.806 119.914 -0.258 0.000 2.628 118 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 118 V C -1.282 174.842 176.094 0.051 0.000 1.045 118 V CA -1.443 60.814 62.300 -0.071 0.000 0.905 118 V CB 1.690 33.444 31.823 -0.114 0.000 0.997 118 V HN 0.565 nan 8.190 nan 0.000 0.436 119 F N 6.608 126.555 119.950 -0.005 0.000 2.415 119 F HA 0.790 5.317 4.527 0.000 0.000 0.348 119 F C -0.459 175.373 175.800 0.054 0.000 1.119 119 F CA -0.727 57.300 58.000 0.044 0.000 1.069 119 F CB 1.106 40.165 39.000 0.099 0.000 1.124 119 F HN 0.525 nan 8.300 nan 0.000 0.472 120 I N 6.718 126.864 120.570 -0.708 0.000 2.503 120 I HA 0.123 4.293 4.170 -0.000 0.000 0.282 120 I C -0.458 175.230 176.117 -0.715 0.000 1.059 120 I CA -0.746 60.240 61.300 -0.523 0.000 1.081 120 I CB 1.072 38.922 38.000 -0.251 0.000 1.210 120 I HN 0.604 nan 8.210 nan 0.000 0.450 121 H N 6.840 125.436 119.070 -0.790 0.000 2.948 121 H HA -0.073 4.483 4.556 -0.000 0.000 0.351 121 H C 0.622 175.845 175.328 -0.175 0.000 1.079 121 H CA 0.673 56.476 56.048 -0.408 0.000 1.407 121 H CB 1.069 30.776 29.762 -0.091 0.000 1.373 121 H HN 0.796 nan 8.280 nan 0.000 0.605 122 W N 4.588 125.643 121.300 -0.408 0.000 2.721 122 W HA -0.014 4.646 4.660 -0.000 0.000 0.245 122 W C 0.064 176.632 176.519 0.082 0.000 1.276 122 W CA 0.325 57.581 57.345 -0.148 0.000 1.342 122 W CB -0.189 29.157 29.460 -0.191 0.000 1.135 122 W HN 0.622 nan 8.180 nan 0.000 0.654 123 E N 0.695 120.754 120.200 -0.236 0.000 2.476 123 E HA 0.245 4.595 4.350 -0.000 0.000 0.196 123 E C 0.921 177.413 176.600 -0.181 0.000 1.029 123 E CA -0.248 55.898 56.400 -0.424 0.000 0.896 123 E CB 0.494 29.809 29.700 -0.641 0.000 1.012 123 E HN 0.096 nan 8.360 nan 0.000 0.475 124 A N 0.865 123.644 122.820 -0.067 0.000 2.498 124 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 124 A C 0.861 178.411 177.584 -0.056 0.000 1.068 124 A CA 0.893 52.900 52.037 -0.050 0.000 0.766 124 A CB 0.436 19.419 19.000 -0.029 0.000 1.003 124 A HN 0.285 nan 8.150 nan 0.000 0.497 125 A N 1.187 123.976 122.820 -0.052 0.000 1.895 125 A HA 0.292 4.612 4.320 -0.000 0.000 0.198 125 A C 0.525 178.084 177.584 -0.043 0.000 1.709 125 A CA 0.583 52.593 52.037 -0.046 0.000 1.194 125 A CB 0.061 19.030 19.000 -0.052 0.000 1.260 125 A HN 0.706 nan 8.150 nan 0.000 0.441 126 D N 1.116 121.487 120.400 -0.049 0.000 2.374 126 D HA 0.221 4.861 4.640 -0.000 0.000 0.240 126 D C -0.109 176.147 176.300 -0.073 0.000 1.229 126 D CA -0.157 53.807 54.000 -0.060 0.000 0.895 126 D CB 0.638 41.397 40.800 -0.068 0.000 1.046 126 D HN 0.138 nan 8.370 nan 0.000 0.498 127 D N 3.166 123.530 120.400 -0.060 0.000 2.123 127 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 127 D C 1.798 178.051 176.300 -0.078 0.000 0.992 127 D CA 1.418 55.384 54.000 -0.058 0.000 0.833 127 D CB -0.069 40.706 40.800 -0.042 0.000 0.954 127 D HN 0.579 nan 8.370 nan 0.000 0.455 128 A N 0.952 123.716 122.820 -0.092 0.000 1.908 128 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 128 A C 2.089 179.554 177.584 -0.197 0.000 1.181 128 A CA 1.598 53.567 52.037 -0.114 0.000 0.627 128 A CB -0.350 18.587 19.000 -0.104 0.000 0.818 128 A HN 0.168 nan 8.150 nan 0.000 0.445 129 K N -0.581 119.654 120.400 -0.274 0.000 2.062 129 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 129 K C 1.853 178.163 176.600 -0.484 0.000 1.051 129 K CA 1.281 57.218 56.287 -0.583 0.000 0.941 129 K CB -0.339 31.846 32.500 -0.526 0.000 0.719 129 K HN 0.510 nan 8.250 nan 0.000 0.440 130 I N 1.428 121.884 120.570 -0.191 0.000 2.118 130 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 130 I C 2.866 178.966 176.117 -0.028 0.000 1.070 130 I CA 1.522 62.790 61.300 -0.053 0.000 1.327 130 I CB -0.311 37.667 38.000 -0.036 0.000 1.034 130 I HN 0.315 nan 8.210 nan 0.000 0.405 131 Q N 1.246 121.019 119.800 -0.045 0.000 2.050 131 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 131 Q C 2.295 178.318 176.000 0.038 0.000 0.980 131 Q CA 1.934 57.745 55.803 0.014 0.000 0.840 131 Q CB -0.033 28.718 28.738 0.022 0.000 0.898 131 Q HN 0.343 nan 8.270 nan 0.000 0.424 132 K N -0.607 119.760 120.400 -0.054 0.000 2.025 132 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 132 K C 1.941 178.650 176.600 0.183 0.000 1.049 132 K CA 1.481 57.771 56.287 0.006 0.000 0.933 132 K CB -0.279 32.150 32.500 -0.118 0.000 0.714 132 K HN 0.381 nan 8.250 nan 0.000 0.438 133 Y N 0.732 121.077 120.300 0.076 0.000 2.181 133 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 133 Y C 2.309 178.249 175.900 0.067 0.000 1.146 133 Y CA 0.469 58.608 58.100 0.064 0.000 1.164 133 Y CB -0.106 38.382 38.460 0.047 0.000 0.982 133 Y HN 0.228 nan 8.280 nan 0.000 0.515 134 N N -0.248 118.587 118.700 0.225 0.000 2.244 134 N HA -0.201 4.539 4.740 -0.000 0.000 0.183 134 N C 1.637 177.210 175.510 0.106 0.000 1.016 134 N CA 1.159 54.290 53.050 0.134 0.000 0.866 134 N CB -0.446 38.092 38.487 0.086 0.000 0.980 134 N HN 0.420 nan 8.380 nan 0.000 0.430 135 Y N 2.418 122.740 120.300 0.036 0.000 2.133 135 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 135 Y C 2.247 178.162 175.900 0.025 0.000 1.134 135 Y CA 1.515 59.621 58.100 0.009 0.000 1.133 135 Y CB -0.094 38.363 38.460 -0.005 0.000 0.987 135 Y HN -0.083 nan 8.280 nan 0.000 0.502 136 E N 0.518 120.798 120.200 0.134 0.000 2.077 136 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 136 E C 2.405 178.972 176.600 -0.056 0.000 0.989 136 E CA 1.160 57.577 56.400 0.028 0.000 0.800 136 E CB -0.754 29.044 29.700 0.164 0.000 0.746 136 E HN 0.595 nan 8.360 nan 0.000 0.452 137 A N 0.775 123.592 122.820 -0.004 0.000 1.930 137 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 137 A C 2.427 179.981 177.584 -0.049 0.000 1.175 137 A CA 1.928 53.953 52.037 -0.019 0.000 0.627 137 A CB -0.745 18.269 19.000 0.023 0.000 0.815 137 A HN 0.230 nan 8.150 nan 0.000 0.443 138 T N -0.562 113.942 114.554 -0.083 0.000 2.777 138 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 138 T C 1.986 176.597 174.700 -0.149 0.000 1.040 138 T CA 1.570 63.610 62.100 -0.101 0.000 1.141 138 T CB -0.120 68.682 68.868 -0.110 0.000 0.868 138 T HN 0.545 nan 8.240 nan 0.000 0.444 139 K N 0.594 120.836 120.400 -0.263 0.000 2.097 139 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 139 K C 2.237 178.756 176.600 -0.134 0.000 1.049 139 K CA 0.823 56.956 56.287 -0.257 0.000 0.933 139 K CB -0.243 32.007 32.500 -0.417 0.000 0.717 139 K HN 0.252 nan 8.250 nan 0.000 0.442 140 L N 0.383 121.543 121.223 -0.105 0.000 2.056 140 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 140 L C 2.183 179.028 176.870 -0.043 0.000 1.078 140 L CA 1.271 56.074 54.840 -0.061 0.000 0.749 140 L CB -0.205 41.823 42.059 -0.052 0.000 0.901 140 L HN 0.215 nan 8.230 nan 0.000 0.433 141 S N 0.022 115.699 115.700 -0.038 0.000 2.382 141 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 141 S C 1.842 176.435 174.600 -0.012 0.000 1.027 141 S CA 1.250 59.443 58.200 -0.012 0.000 0.991 141 S CB -0.217 62.984 63.200 0.001 0.000 0.823 141 S HN 0.327 nan 8.310 nan 0.000 0.469 142 I N 1.166 121.718 120.570 -0.030 0.000 2.202 142 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 142 I C 2.765 178.870 176.117 -0.019 0.000 1.091 142 I CA 1.195 62.482 61.300 -0.023 0.000 1.368 142 I CB -0.351 37.624 38.000 -0.041 0.000 1.058 142 I HN 0.253 nan 8.210 nan 0.000 0.410 143 Q N 1.323 121.105 119.800 -0.029 0.000 2.096 143 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 143 Q C 2.184 178.177 176.000 -0.012 0.000 0.982 143 Q CA 1.879 57.669 55.803 -0.021 0.000 0.850 143 Q CB -0.124 28.598 28.738 -0.027 0.000 0.901 143 Q HN 0.226 nan 8.270 nan 0.000 0.422 144 R N -0.487 120.006 120.500 -0.011 0.000 2.062 144 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 144 R C 2.272 178.575 176.300 0.004 0.000 1.136 144 R CA 1.499 57.597 56.100 -0.003 0.000 0.948 144 R CB -0.756 29.543 30.300 -0.002 0.000 0.845 144 R HN 0.380 nan 8.270 nan 0.000 0.430 145 A N 0.062 122.887 122.820 0.008 0.000 1.883 145 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 145 A C 2.278 179.870 177.584 0.014 0.000 1.186 145 A CA 1.821 53.868 52.037 0.016 0.000 0.624 145 A CB -0.979 18.036 19.000 0.024 0.000 0.822 145 A HN 0.242 nan 8.150 nan 0.000 0.444 146 V N 0.693 120.611 119.914 0.008 0.000 2.720 146 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 146 V C 1.180 177.278 176.094 0.006 0.000 1.082 146 V CA 2.181 64.485 62.300 0.007 0.000 1.101 146 V CB -0.735 31.089 31.823 0.001 0.000 0.693 146 V HN 0.605 nan 8.190 nan 0.000 0.479 147 N N 0.176 118.878 118.700 0.004 0.000 2.230 147 N HA 0.176 4.916 4.740 -0.000 0.000 0.202 147 N C 1.297 176.811 175.510 0.006 0.000 1.119 147 N CA 0.844 53.897 53.050 0.004 0.000 0.851 147 N CB 0.706 39.194 38.487 0.001 0.000 0.990 147 N HN 0.555 nan 8.380 nan 0.000 0.497 148 G N 1.344 110.150 108.800 0.009 0.000 2.249 148 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 148 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 148 G C -0.238 174.668 174.900 0.010 0.000 1.036 148 G CA 0.274 45.381 45.100 0.011 0.000 0.824 148 G HN 0.411 nan 8.290 nan 0.000 0.504 149 E N 0.620 120.825 120.200 0.008 0.000 2.212 149 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 149 E C -2.212 174.393 176.600 0.008 0.000 0.956 149 E CA -2.043 54.361 56.400 0.006 0.000 0.825 149 E CB 1.886 31.587 29.700 0.002 0.000 1.167 149 E HN 0.206 nan 8.360 nan 0.000 0.400 150 P HA 0.088 nan 4.420 nan 0.000 0.279 150 P C -0.743 176.562 177.300 0.007 0.000 1.239 150 P CA -0.443 62.660 63.100 0.005 0.000 0.789 150 P CB 0.787 32.489 31.700 0.003 0.000 0.933 151 K N 1.946 122.349 120.400 0.005 0.000 2.414 151 K HA 0.125 4.445 4.320 -0.000 0.000 0.272 151 K C 1.622 178.226 176.600 0.007 0.000 0.993 151 K CA 0.077 56.367 56.287 0.006 0.000 0.964 151 K CB 0.238 32.741 32.500 0.004 0.000 0.925 151 K HN 0.507 nan 8.250 nan 0.000 0.487 152 A N 2.195 125.020 122.820 0.008 0.000 1.917 152 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 152 A C 2.176 179.764 177.584 0.006 0.000 1.182 152 A CA 2.621 54.663 52.037 0.008 0.000 0.633 152 A CB -0.716 18.289 19.000 0.008 0.000 0.819 152 A HN 0.810 nan 8.150 nan 0.000 0.448 153 S N -0.475 115.228 115.700 0.005 0.000 2.382 153 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 153 S C 1.707 176.309 174.600 0.003 0.000 1.027 153 S CA 1.479 59.681 58.200 0.004 0.000 0.991 153 S CB -0.904 62.298 63.200 0.003 0.000 0.823 153 S HN 0.288 nan 8.310 nan 0.000 0.469 154 V N 1.647 121.562 119.914 0.003 0.000 2.453 154 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 154 V C 2.640 178.735 176.094 0.002 0.000 1.048 154 V CA 1.390 63.691 62.300 0.001 0.000 1.049 154 V CB -0.718 31.105 31.823 0.000 0.000 0.672 154 V HN 0.460 nan 8.190 nan 0.000 0.457 155 V N -0.149 119.768 119.914 0.004 0.000 2.358 155 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 155 V C 2.566 178.664 176.094 0.006 0.000 1.047 155 V CA 2.461 64.765 62.300 0.006 0.000 1.035 155 V CB -1.071 30.758 31.823 0.010 0.000 0.658 155 V HN 0.581 nan 8.190 nan 0.000 0.452 156 T N -0.233 114.324 114.554 0.006 0.000 2.684 156 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 156 T C 1.840 176.542 174.700 0.004 0.000 1.036 156 T CA 1.845 63.948 62.100 0.005 0.000 1.148 156 T CB -0.265 68.606 68.868 0.005 0.000 0.863 156 T HN 0.579 nan 8.240 nan 0.000 0.436 157 E N 1.003 121.204 120.200 0.002 0.000 2.118 157 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 157 E C 2.033 178.633 176.600 0.000 0.000 0.992 157 E CA 1.036 57.436 56.400 0.001 0.000 0.804 157 E CB -0.039 29.661 29.700 -0.000 0.000 0.741 157 E HN 0.684 nan 8.360 nan 0.000 0.458 158 Q N 0.416 120.216 119.800 0.000 0.000 2.175 158 Q HA 0.121 4.461 4.340 -0.000 0.000 0.225 158 Q C 1.415 177.416 176.000 0.001 0.000 0.837 158 Q CA -0.309 55.494 55.803 -0.001 0.000 1.032 158 Q CB 0.269 29.004 28.738 -0.004 0.000 1.137 158 Q HN 0.140 nan 8.270 nan 0.000 0.483 159 R N 0.502 121.005 120.500 0.004 0.000 2.096 159 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 159 R C 1.195 177.500 176.300 0.008 0.000 1.127 159 R CA 1.046 57.151 56.100 0.008 0.000 0.968 159 R CB -0.151 30.155 30.300 0.009 0.000 0.861 159 R HN -0.045 nan 8.270 nan 0.000 0.440 160 K N 1.239 121.641 120.400 0.005 0.000 2.365 160 K HA 0.008 4.328 4.320 -0.000 0.000 0.199 160 K C 1.769 178.371 176.600 0.002 0.000 1.045 160 K CA 1.334 57.623 56.287 0.004 0.000 0.962 160 K CB 0.221 32.722 32.500 0.002 0.000 0.759 160 K HN 0.430 nan 8.250 nan 0.000 0.469 161 S N -1.483 114.217 115.700 -0.000 0.000 2.524 161 S HA 0.349 4.819 4.470 -0.000 0.000 0.215 161 S C 0.750 175.347 174.600 -0.006 0.000 0.986 161 S CA -0.320 57.878 58.200 -0.004 0.000 0.911 161 S CB 0.220 63.416 63.200 -0.007 0.000 0.805 161 S HN 0.110 nan 8.310 nan 0.000 0.501 162 A N 1.502 124.321 122.820 -0.001 0.000 2.371 162 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 162 A C 0.053 177.640 177.584 0.004 0.000 1.089 162 A CA -0.184 51.851 52.037 -0.004 0.000 0.794 162 A CB 0.233 19.235 19.000 0.004 0.000 1.029 162 A HN 0.321 nan 8.150 nan 0.000 0.488 163 T N 2.529 117.078 114.554 -0.008 0.000 2.833 163 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 163 T C -0.564 174.138 174.700 0.002 0.000 1.015 163 T CA -0.192 61.909 62.100 0.001 0.000 0.963 163 T CB 0.278 69.133 68.868 -0.022 0.000 0.955 163 T HN 0.679 nan 8.240 nan 0.000 0.449 164 H N 5.995 125.033 119.070 -0.054 0.000 2.580 164 H HA 0.211 4.767 4.556 0.000 0.000 0.322 164 H C -1.533 173.725 175.328 -0.117 0.000 1.082 164 H CA -2.081 53.923 56.048 -0.073 0.000 1.383 164 H CB 1.860 31.611 29.762 -0.018 0.000 1.450 164 H HN 0.317 nan 8.280 nan 0.000 0.505 165 P HA -0.114 nan 4.420 nan 0.000 0.220 165 P C 0.663 177.862 177.300 -0.168 0.000 1.148 165 P CA 1.206 64.111 63.100 -0.324 0.000 0.803 165 P CB 0.103 31.367 31.700 -0.727 0.000 0.782 166 F N -1.756 118.429 119.950 0.392 0.000 2.682 166 F HA 0.421 4.948 4.527 -0.000 0.000 0.308 166 F C 2.117 177.967 175.800 0.083 0.000 1.093 166 F CA -0.179 57.955 58.000 0.222 0.000 1.244 166 F CB 0.291 39.431 39.000 0.233 0.000 1.052 166 F HN -0.055 nan 8.300 nan 0.000 0.573 167 A N 0.606 123.536 122.820 0.182 0.000 2.083 167 A HA 0.721 5.040 4.320 -0.000 0.000 0.209 167 A C 0.914 178.516 177.584 0.031 0.000 1.969 167 A CA 0.498 52.527 52.037 -0.013 0.000 0.933 167 A CB -0.685 18.161 19.000 -0.257 0.000 1.304 167 A HN 0.432 nan 8.150 nan 0.000 0.621 168 A N -0.700 122.145 122.820 0.042 0.000 2.434 168 A HA 0.291 4.611 4.320 -0.000 0.000 0.686 168 A C -0.228 177.366 177.584 0.018 0.000 0.138 168 A CA 0.822 52.883 52.037 0.040 0.000 0.027 168 A CB -1.484 17.542 19.000 0.043 0.000 3.972 168 A HN 2.040 nan 8.150 nan 0.000 0.548 169 N N 0.000 118.710 118.700 0.017 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 53.056 53.050 0.009 0.000 0.885 169 N CB 0.000 38.489 38.487 0.003 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667