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 1yjw_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.858 175.800 0.097 0.000 0.967 10 F CA 0.000 58.070 58.000 0.117 0.000 1.383 10 F CB 0.000 39.079 39.000 0.131 0.000 1.145 11 H N 2.177 120.656 119.070 -0.985 0.000 2.321 11 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 11 H C 1.666 176.829 175.328 -0.276 0.000 1.102 11 H CA 2.188 57.906 56.048 -0.549 0.000 1.266 11 H CB -1.182 28.107 29.762 -0.789 0.000 1.363 11 H HN 0.761 nan 8.280 nan 0.000 0.492 12 E N 0.610 120.106 120.200 -1.173 0.000 2.068 12 E HA -0.187 4.163 4.350 -0.000 0.000 0.207 12 E C 1.098 177.529 176.600 -0.281 0.000 1.032 12 E CA 1.808 57.795 56.400 -0.687 0.000 0.839 12 E CB 0.005 29.356 29.700 -0.581 0.000 0.758 12 E HN 0.320 nan 8.360 nan 0.000 0.457 13 M N 0.509 120.003 119.600 -0.177 0.000 2.888 13 M HA 0.112 4.592 4.480 -0.000 0.000 0.216 13 M C 0.541 176.848 176.300 0.011 0.000 1.291 13 M CA 0.700 55.974 55.300 -0.043 0.000 1.105 13 M CB 0.063 32.670 32.600 0.011 0.000 1.581 13 M HN 0.122 nan 8.290 nan 0.000 0.439 14 R N 0.078 120.545 120.500 -0.055 0.000 2.636 14 R HA 0.102 4.442 4.340 -0.000 0.000 0.259 14 R C -0.133 176.108 176.300 -0.097 0.000 0.970 14 R CA 0.095 56.156 56.100 -0.064 0.000 1.107 14 R CB 0.923 31.224 30.300 0.002 0.000 1.687 14 R HN 0.552 nan 8.270 nan 0.000 0.527 15 E N 3.540 123.688 120.200 -0.087 0.000 2.299 15 E HA 0.237 4.587 4.350 -0.000 0.000 0.272 15 E C -2.390 174.102 176.600 -0.180 0.000 1.043 15 E CA -1.966 54.391 56.400 -0.072 0.000 0.895 15 E CB 0.233 29.930 29.700 -0.005 0.000 1.011 15 E HN -0.171 nan 8.360 nan 0.000 0.432 16 P HA -0.105 nan 4.420 nan 0.000 0.269 16 P C -0.683 176.072 177.300 -0.908 0.000 1.205 16 P CA 0.367 63.058 63.100 -0.682 0.000 0.780 16 P CB 0.397 31.540 31.700 -0.928 0.000 0.858 17 R N 0.582 120.660 120.500 -0.703 0.000 2.629 17 R HA 0.510 4.850 4.340 -0.000 0.000 0.266 17 R C -1.337 174.842 176.300 -0.202 0.000 1.051 17 R CA -0.899 54.985 56.100 -0.360 0.000 0.895 17 R CB 0.694 30.911 30.300 -0.138 0.000 1.246 17 R HN 0.193 nan 8.270 nan 0.000 0.459 18 I N 2.528 123.104 120.570 0.011 0.000 2.379 18 I HA 0.030 4.200 4.170 -0.000 0.000 0.290 18 I C 1.375 177.496 176.117 0.008 0.000 1.063 18 I CA 0.113 61.448 61.300 0.059 0.000 1.351 18 I CB 1.370 39.469 38.000 0.164 0.000 1.410 18 I HN 0.878 nan 8.210 nan 0.000 0.505 19 E N 7.273 127.449 120.200 -0.040 0.000 2.122 19 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 19 E C 0.002 176.594 176.600 -0.013 0.000 0.977 19 E CA 0.634 57.010 56.400 -0.040 0.000 0.820 19 E CB 0.508 30.145 29.700 -0.104 0.000 0.770 19 E HN 0.689 nan 8.360 nan 0.000 0.462 20 K N -1.202 119.188 120.400 -0.017 0.000 2.578 20 K HA 0.384 4.704 4.320 -0.000 0.000 0.269 20 K C -1.565 175.014 176.600 -0.035 0.000 0.941 20 K CA -0.860 55.414 56.287 -0.023 0.000 0.847 20 K CB 2.062 34.545 32.500 -0.029 0.000 1.397 20 K HN -0.141 nan 8.250 nan 0.000 0.422 21 V N 2.421 122.300 119.914 -0.058 0.000 2.325 21 V HA 0.230 4.350 4.120 -0.000 0.000 0.280 21 V C -0.645 175.347 176.094 -0.170 0.000 1.016 21 V CA -0.798 61.447 62.300 -0.092 0.000 0.818 21 V CB 1.460 33.260 31.823 -0.039 0.000 1.019 21 V HN 0.603 nan 8.190 nan 0.000 0.434 22 V N 6.049 125.865 119.914 -0.163 0.000 2.432 22 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 22 V C 0.146 176.122 176.094 -0.196 0.000 1.046 22 V CA -0.450 61.750 62.300 -0.165 0.000 0.945 22 V CB 1.585 33.332 31.823 -0.127 0.000 0.992 22 V HN 0.686 nan 8.190 nan 0.000 0.471 23 V N 3.094 122.878 119.914 -0.216 0.000 2.384 23 V HA 0.697 4.817 4.120 -0.000 0.000 0.287 23 V C -0.422 175.628 176.094 -0.073 0.000 1.020 23 V CA -0.358 61.822 62.300 -0.200 0.000 0.850 23 V CB 1.336 32.951 31.823 -0.347 0.000 0.987 23 V HN 1.016 nan 8.190 nan 0.000 0.436 24 H N 5.721 124.698 119.070 -0.155 0.000 2.895 24 H HA 0.651 5.207 4.556 -0.000 0.000 0.373 24 H C -1.821 173.447 175.328 -0.100 0.000 1.174 24 H CA -1.569 54.408 56.048 -0.118 0.000 1.144 24 H CB 2.435 32.131 29.762 -0.109 0.000 1.793 24 H HN 0.723 nan 8.280 nan 0.000 0.551 25 M N 3.338 122.409 119.600 -0.880 0.000 1.998 25 M HA 0.253 4.733 4.480 -0.000 0.000 0.289 25 M C 0.339 176.166 176.300 -0.788 0.000 0.886 25 M CA -0.697 54.175 55.300 -0.712 0.000 0.853 25 M CB 1.593 34.002 32.600 -0.319 0.000 1.462 25 M HN 0.798 nan 8.290 nan 0.000 0.375 26 G N 2.850 111.098 108.800 -0.919 0.000 2.494 26 G HA2 0.327 4.287 3.960 -0.000 0.000 0.297 26 G HA3 0.327 4.287 3.960 -0.000 0.000 0.297 26 G C 0.578 175.371 174.900 -0.178 0.000 0.971 26 G CA -0.186 44.779 45.100 -0.226 0.000 1.378 26 G HN 0.725 nan 8.290 nan 0.000 0.456 27 I N 1.888 122.332 120.570 -0.210 0.000 2.558 27 I HA 0.268 4.438 4.170 -0.000 0.000 0.229 27 I C 2.013 177.916 176.117 -0.357 0.000 1.060 27 I CA 1.052 62.185 61.300 -0.278 0.000 1.396 27 I CB 0.056 37.865 38.000 -0.317 0.000 1.207 27 I HN 0.577 nan 8.210 nan 0.000 0.423 28 G N -0.019 108.523 108.800 -0.430 0.000 2.456 28 G HA2 0.010 3.970 3.960 -0.000 0.000 0.208 28 G HA3 0.010 3.970 3.960 -0.000 0.000 0.208 28 G C -0.195 174.517 174.900 -0.312 0.000 1.004 28 G CA -0.048 44.847 45.100 -0.340 0.000 0.791 28 G HN 0.772 nan 8.290 nan 0.000 0.537 36 N N 1.242 119.943 118.700 0.001 0.000 2.666 36 N HA 0.060 4.800 4.740 -0.000 0.000 0.194 36 N C 1.003 176.506 175.510 -0.011 0.000 1.220 36 N CA 1.344 54.391 53.050 -0.005 0.000 0.928 36 N CB -0.020 38.467 38.487 -0.001 0.000 0.997 36 N HN 0.861 nan 8.380 nan 0.000 0.447 37 A N 0.671 123.479 122.820 -0.020 0.000 2.147 37 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 37 A C 1.973 179.534 177.584 -0.039 0.000 1.160 37 A CA -0.026 51.991 52.037 -0.033 0.000 0.781 37 A CB -0.125 18.843 19.000 -0.053 0.000 0.842 37 A HN 0.260 nan 8.150 nan 0.000 0.475 38 E N 0.694 120.873 120.200 -0.035 0.000 2.118 38 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 38 E C 0.997 177.581 176.600 -0.028 0.000 0.992 38 E CA 1.236 57.615 56.400 -0.036 0.000 0.804 38 E CB -0.138 29.545 29.700 -0.029 0.000 0.741 38 E HN 0.556 nan 8.360 nan 0.000 0.458 39 D N 1.020 121.408 120.400 -0.020 0.000 2.108 39 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 39 D C 2.246 178.539 176.300 -0.010 0.000 0.995 39 D CA 1.615 55.606 54.000 -0.013 0.000 0.834 39 D CB -0.487 40.307 40.800 -0.010 0.000 0.967 39 D HN 0.341 nan 8.370 nan 0.000 0.446 40 I N -0.834 119.730 120.570 -0.010 0.000 2.151 40 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 40 I C 2.533 178.651 176.117 0.002 0.000 1.080 40 I CA 1.361 62.660 61.300 -0.002 0.000 1.339 40 I CB -0.750 37.247 38.000 -0.004 0.000 1.039 40 I HN -0.052 nan 8.210 nan 0.000 0.409 41 L N 1.503 122.716 121.223 -0.017 0.000 2.012 41 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 41 L C 2.947 179.803 176.870 -0.024 0.000 1.073 41 L CA 1.806 56.629 54.840 -0.028 0.000 0.748 41 L CB -1.336 40.688 42.059 -0.058 0.000 0.891 41 L HN 0.493 nan 8.230 nan 0.000 0.431 42 G N -0.288 108.500 108.800 -0.021 0.000 2.459 42 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 42 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 42 G C 1.387 176.288 174.900 0.001 0.000 1.183 42 G CA 0.803 45.893 45.100 -0.016 0.000 0.776 42 G HN 0.446 nan 8.290 nan 0.000 0.552 43 E N -0.220 119.985 120.200 0.010 0.000 2.150 43 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 43 E C 2.341 178.969 176.600 0.047 0.000 0.985 43 E CA 0.476 56.889 56.400 0.022 0.000 0.814 43 E CB -0.077 29.634 29.700 0.017 0.000 0.752 43 E HN 0.516 nan 8.360 nan 0.000 0.466 44 I N 1.148 121.758 120.570 0.065 0.000 2.500 44 I HA -0.181 3.989 4.170 -0.000 0.000 0.252 44 I C 2.239 178.491 176.117 0.224 0.000 1.142 44 I CA 1.497 62.881 61.300 0.139 0.000 1.451 44 I CB 0.044 38.147 38.000 0.172 0.000 1.093 44 I HN 0.181 nan 8.210 nan 0.000 0.430 45 T N -3.340 111.272 114.554 0.097 0.000 3.033 45 T HA 0.323 4.673 4.350 -0.000 0.000 0.248 45 T C 1.530 176.251 174.700 0.034 0.000 1.040 45 T CA 0.690 62.805 62.100 0.024 0.000 1.133 45 T CB 0.675 69.438 68.868 -0.174 0.000 0.895 45 T HN 0.440 nan 8.240 nan 0.000 0.465 46 G N 1.384 110.195 108.800 0.019 0.000 2.253 46 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 46 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 46 G C -0.014 174.884 174.900 -0.004 0.000 0.997 46 G CA 0.146 45.255 45.100 0.015 0.000 0.640 46 G HN 1.010 nan 8.290 nan 0.000 0.496 47 Q N 0.074 119.860 119.800 -0.023 0.000 2.552 47 Q HA 0.834 5.174 4.340 -0.000 0.000 0.289 47 Q C 0.294 176.274 176.000 -0.033 0.000 1.097 47 Q CA -1.207 54.580 55.803 -0.027 0.000 0.812 47 Q CB 1.119 29.837 28.738 -0.034 0.000 1.460 47 Q HN 0.233 nan 8.270 nan 0.000 0.452 48 M N 1.934 121.517 119.600 -0.029 0.000 2.250 48 M HA 0.208 4.688 4.480 -0.000 0.000 0.325 48 M C -1.857 174.420 176.300 -0.038 0.000 1.084 48 M CA -1.147 54.136 55.300 -0.029 0.000 1.161 48 M CB 0.290 32.877 32.600 -0.023 0.000 1.481 48 M HN 0.646 nan 8.290 nan 0.000 0.449 49 P HA 0.480 nan 4.420 nan 0.000 0.328 49 P C -1.275 176.006 177.300 -0.033 0.000 1.305 49 P CA -0.407 62.668 63.100 -0.041 0.000 0.745 49 P CB 0.961 32.637 31.700 -0.040 0.000 1.462 50 V N -0.451 119.445 119.914 -0.029 0.000 2.752 50 V HA 0.267 4.387 4.120 -0.000 0.000 0.302 50 V C 0.112 176.197 176.094 -0.016 0.000 1.133 50 V CA -0.871 61.416 62.300 -0.021 0.000 0.919 50 V CB 1.945 33.756 31.823 -0.020 0.000 1.026 50 V HN 0.431 nan 8.190 nan 0.000 0.429 51 R N 1.819 122.310 120.500 -0.015 0.000 2.643 51 R HA 0.471 4.811 4.340 -0.000 0.000 0.270 51 R C -0.164 176.133 176.300 -0.005 0.000 1.061 51 R CA -0.001 56.091 56.100 -0.013 0.000 1.107 51 R CB 0.690 30.982 30.300 -0.013 0.000 0.999 51 R HN 0.763 nan 8.270 nan 0.000 0.460 52 T N 3.482 118.036 114.554 -0.001 0.000 2.833 52 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 52 T C 0.077 174.777 174.700 0.000 0.000 1.015 52 T CA -0.825 61.281 62.100 0.010 0.000 0.963 52 T CB 1.583 70.478 68.868 0.047 0.000 0.955 52 T HN 0.224 nan 8.240 nan 0.000 0.449 53 K N 1.478 121.876 120.400 -0.003 0.000 2.209 53 K HA 0.886 5.206 4.320 -0.000 0.000 0.238 53 K C 0.059 176.657 176.600 -0.004 0.000 1.028 53 K CA -0.910 55.374 56.287 -0.005 0.000 0.935 53 K CB 1.136 33.632 32.500 -0.006 0.000 1.162 53 K HN 0.632 nan 8.250 nan 0.000 0.485 54 A N 0.684 123.502 122.820 -0.003 0.000 2.475 54 A HA 0.650 4.970 4.320 -0.000 0.000 0.281 54 A C -1.387 176.197 177.584 -0.000 0.000 1.263 54 A CA -0.756 51.280 52.037 -0.002 0.000 0.776 54 A CB 1.232 20.233 19.000 0.000 0.000 1.347 54 A HN 0.589 nan 8.150 nan 0.000 0.443 55 K N 0.190 120.591 120.400 0.001 0.000 2.426 55 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 55 K C -1.438 175.166 176.600 0.007 0.000 0.941 55 K CA -0.770 55.519 56.287 0.003 0.000 0.808 55 K CB 2.202 34.702 32.500 -0.001 0.000 1.265 55 K HN 0.764 nan 8.250 nan 0.000 0.432 56 R N -0.004 120.501 120.500 0.010 0.000 1.046 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.427 56 R C -0.958 175.355 176.300 0.020 0.000 1.360 56 R CA 0.217 56.325 56.100 0.013 0.000 1.198 56 R CB -1.128 29.178 30.300 0.010 0.000 3.457 56 R HN 0.710 nan 8.270 nan 0.000 0.507 57 T N 2.604 117.172 114.554 0.024 0.000 2.913 57 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 57 T C 0.100 174.822 174.700 0.037 0.000 1.029 57 T CA -0.441 61.680 62.100 0.036 0.000 1.104 57 T CB 1.095 69.985 68.868 0.037 0.000 0.964 57 T HN 0.293 nan 8.240 nan 0.000 0.532 58 V N 1.706 121.651 119.914 0.052 0.000 2.709 58 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 58 V C 1.400 177.533 176.094 0.065 0.000 1.062 58 V CA -0.898 61.432 62.300 0.050 0.000 0.901 58 V CB 1.772 33.624 31.823 0.049 0.000 1.003 58 V HN 1.001 nan 8.190 nan 0.000 0.425 59 G N 1.883 110.710 108.800 0.044 0.000 2.479 59 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 59 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 59 G C 0.652 175.587 174.900 0.059 0.000 1.115 59 G CA 0.744 45.864 45.100 0.034 0.000 0.757 59 G HN 0.943 nan 8.290 nan 0.000 0.560 60 E N -0.113 120.137 120.200 0.083 0.000 2.676 60 E HA 0.165 4.515 4.350 -0.000 0.000 0.318 60 E C 0.003 176.731 176.600 0.214 0.000 1.514 60 E CA -1.019 55.450 56.400 0.116 0.000 1.667 60 E CB -1.120 28.632 29.700 0.086 0.000 1.336 60 E HN 0.359 nan 8.360 nan 0.000 0.492 61 F N 1.444 121.407 119.950 0.022 0.000 2.805 61 F HA -0.279 4.248 4.527 -0.000 0.000 0.217 61 F C -0.437 175.381 175.800 0.030 0.000 1.035 61 F CA 0.368 58.381 58.000 0.023 0.000 0.835 61 F CB -0.324 38.690 39.000 0.023 0.000 0.687 61 F HN 0.369 nan 8.300 nan 0.000 0.844 62 D N 1.540 122.091 120.400 0.252 0.000 2.739 62 D HA 0.222 4.862 4.640 -0.000 0.000 0.335 62 D C 0.994 177.362 176.300 0.113 0.000 1.216 62 D CA -0.091 53.982 54.000 0.122 0.000 0.808 62 D CB 0.003 40.850 40.800 0.078 0.000 1.121 62 D HN 0.419 nan 8.370 nan 0.000 0.499 63 I N -2.087 118.577 120.570 0.156 0.000 2.494 63 I HA 0.252 4.421 4.170 -0.000 0.000 0.250 63 I C 1.264 177.424 176.117 0.072 0.000 1.112 63 I CA -0.219 61.151 61.300 0.116 0.000 1.438 63 I CB -0.108 37.982 38.000 0.149 0.000 1.111 63 I HN -0.100 nan 8.210 nan 0.000 0.431 64 R N 2.936 123.473 120.500 0.061 0.000 2.513 64 R HA -0.113 4.227 4.340 -0.000 0.000 0.333 64 R C 1.302 177.615 176.300 0.022 0.000 0.925 64 R CA 0.405 56.525 56.100 0.032 0.000 1.072 64 R CB 0.300 30.607 30.300 0.011 0.000 0.914 64 R HN 0.533 nan 8.270 nan 0.000 0.408 65 E N 3.239 123.451 120.200 0.020 0.000 2.000 65 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 65 E C 0.300 176.904 176.600 0.007 0.000 1.011 65 E CA 1.374 57.782 56.400 0.013 0.000 0.836 65 E CB -0.172 29.535 29.700 0.012 0.000 0.778 65 E HN 0.751 nan 8.360 nan 0.000 0.462 66 G N 1.422 110.225 108.800 0.004 0.000 2.356 66 G HA2 0.343 4.303 3.960 -0.000 0.000 0.300 66 G HA3 0.343 4.303 3.960 -0.000 0.000 0.300 66 G C -1.236 173.662 174.900 -0.002 0.000 1.107 66 G CA 0.090 45.190 45.100 -0.000 0.000 0.960 66 G HN 0.447 nan 8.290 nan 0.000 0.418 67 D N 1.579 121.976 120.400 -0.005 0.000 2.785 67 D HA 0.125 4.765 4.640 -0.000 0.000 0.239 67 D C -3.299 172.994 176.300 -0.012 0.000 1.142 67 D CA -1.325 52.670 54.000 -0.010 0.000 0.734 67 D CB 0.475 41.268 40.800 -0.012 0.000 1.820 67 D HN 0.151 nan 8.370 nan 0.000 0.461 68 P HA 0.140 nan 4.420 nan 0.000 0.264 68 P C 0.246 177.532 177.300 -0.023 0.000 1.173 68 P CA 0.383 63.473 63.100 -0.016 0.000 0.761 68 P CB 0.579 32.271 31.700 -0.013 0.000 0.794 69 I N 0.036 120.585 120.570 -0.036 0.000 5.119 69 I HA 0.261 4.431 4.170 -0.000 0.000 0.327 69 I C 0.936 176.997 176.117 -0.094 0.000 1.185 69 I CA 0.151 61.411 61.300 -0.067 0.000 1.452 69 I CB 0.730 38.705 38.000 -0.040 0.000 1.617 69 I HN 0.511 nan 8.210 nan 0.000 0.531 70 G N 0.848 109.614 108.800 -0.057 0.000 2.619 70 G HA2 0.815 4.775 3.960 -0.000 0.000 0.305 70 G HA3 0.815 4.775 3.960 -0.000 0.000 0.305 70 G C -2.032 172.839 174.900 -0.047 0.000 1.330 70 G CA 0.166 45.213 45.100 -0.089 0.000 0.789 70 G HN 0.217 nan 8.290 nan 0.000 0.487 71 A N -0.707 122.068 122.820 -0.075 0.000 2.583 71 A HA 0.991 5.311 4.320 -0.000 0.000 0.289 71 A C -0.760 176.828 177.584 0.006 0.000 1.151 71 A CA -0.071 51.948 52.037 -0.029 0.000 0.695 71 A CB 2.125 21.091 19.000 -0.056 0.000 1.290 71 A HN 1.521 nan 8.150 nan 0.000 0.419 72 K N -1.091 119.313 120.400 0.008 0.000 2.578 72 K HA 0.786 5.106 4.320 -0.000 0.000 0.287 72 K C -1.994 174.578 176.600 -0.045 0.000 1.010 72 K CA -0.811 55.483 56.287 0.012 0.000 0.889 72 K CB 1.960 34.486 32.500 0.044 0.000 1.514 72 K HN 0.708 nan 8.250 nan 0.000 0.424 73 V N 1.209 121.074 119.914 -0.082 0.000 2.655 73 V HA 0.331 4.451 4.120 -0.000 0.000 0.301 73 V C -0.947 175.066 176.094 -0.135 0.000 1.082 73 V CA -0.630 61.603 62.300 -0.110 0.000 0.899 73 V CB 1.879 33.615 31.823 -0.146 0.000 1.014 73 V HN 0.958 nan 8.190 nan 0.000 0.429 74 T N 3.812 118.304 114.554 -0.102 0.000 2.744 74 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 74 T C -0.556 174.085 174.700 -0.098 0.000 0.957 74 T CA -0.460 61.581 62.100 -0.098 0.000 1.002 74 T CB 0.721 69.552 68.868 -0.062 0.000 0.919 74 T HN 0.376 nan 8.240 nan 0.000 0.468 75 L N 3.623 124.776 121.223 -0.118 0.000 2.317 75 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 75 L C 0.572 177.416 176.870 -0.043 0.000 1.024 75 L CA -1.010 53.775 54.840 -0.093 0.000 0.810 75 L CB 1.593 43.566 42.059 -0.144 0.000 1.240 75 L HN 0.575 nan 8.230 nan 0.000 0.427 76 R N 2.366 122.854 120.500 -0.019 0.000 2.575 76 R HA 0.436 4.776 4.340 -0.000 0.000 0.293 76 R C -1.012 175.298 176.300 0.017 0.000 0.983 76 R CA -0.741 55.360 56.100 0.003 0.000 0.887 76 R CB 2.034 32.336 30.300 0.003 0.000 1.184 76 R HN 0.727 nan 8.270 nan 0.000 0.445 77 D N 1.101 121.519 120.400 0.031 0.000 3.765 77 D HA -0.237 4.403 4.640 -0.000 0.000 0.174 77 D C 0.831 177.158 176.300 0.045 0.000 1.131 77 D CA 1.358 55.381 54.000 0.038 0.000 1.081 77 D CB -0.245 40.572 40.800 0.029 0.000 0.584 77 D HN 0.696 nan 8.370 nan 0.000 0.662 78 E N 0.137 120.360 120.200 0.038 0.000 2.049 78 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 78 E C 2.186 178.816 176.600 0.050 0.000 1.007 78 E CA 1.560 57.984 56.400 0.040 0.000 0.809 78 E CB -0.177 29.541 29.700 0.030 0.000 0.749 78 E HN 0.341 nan 8.360 nan 0.000 0.450 79 M N 0.293 119.916 119.600 0.038 0.000 2.143 79 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 79 M C 2.361 178.701 176.300 0.066 0.000 1.071 79 M CA 1.570 56.893 55.300 0.039 0.000 1.088 79 M CB -0.999 31.605 32.600 0.007 0.000 1.360 79 M HN 0.177 nan 8.290 nan 0.000 0.404 80 A N -0.529 122.328 122.820 0.062 0.000 1.903 80 A HA -0.079 4.241 4.320 -0.000 0.000 0.213 80 A C 2.078 179.767 177.584 0.176 0.000 1.185 80 A CA 1.004 53.099 52.037 0.096 0.000 0.628 80 A CB -0.387 18.647 19.000 0.057 0.000 0.830 80 A HN 0.520 nan 8.150 nan 0.000 0.446 81 E N 0.179 120.451 120.200 0.121 0.000 2.015 81 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 81 E C 1.717 178.366 176.600 0.081 0.000 0.991 81 E CA 1.292 57.751 56.400 0.097 0.000 0.802 81 E CB -0.264 29.472 29.700 0.060 0.000 0.759 81 E HN 0.677 nan 8.360 nan 0.000 0.447 82 E N -0.194 120.050 120.200 0.073 0.000 2.448 82 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 82 E C 1.402 178.057 176.600 0.092 0.000 1.046 82 E CA 0.585 57.017 56.400 0.053 0.000 0.871 82 E CB -0.076 29.655 29.700 0.051 0.000 0.790 82 E HN 0.216 nan 8.360 nan 0.000 0.545 83 F N 0.164 120.113 119.950 -0.002 0.000 2.289 83 F HA 0.085 4.612 4.527 -0.000 0.000 0.280 83 F C 1.735 177.549 175.800 0.023 0.000 1.045 83 F CA 0.425 58.429 58.000 0.006 0.000 1.236 83 F CB -0.231 38.772 39.000 0.005 0.000 1.116 83 F HN -0.155 nan 8.300 nan 0.000 0.550 84 L N 0.717 122.016 121.223 0.126 0.000 2.089 84 L HA -0.332 4.008 4.340 -0.000 0.000 0.213 84 L C 2.485 179.305 176.870 -0.082 0.000 1.079 84 L CA 1.791 56.660 54.840 0.049 0.000 0.758 84 L CB -0.972 41.193 42.059 0.176 0.000 0.891 84 L HN 0.333 nan 8.230 nan 0.000 0.433 85 Q N -0.693 119.049 119.800 -0.096 0.000 2.133 85 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 85 Q C 2.097 178.007 176.000 -0.150 0.000 0.991 85 Q CA 2.418 58.132 55.803 -0.147 0.000 0.867 85 Q CB -0.274 28.372 28.738 -0.153 0.000 0.911 85 Q HN 0.722 nan 8.270 nan 0.000 0.417 86 T N -3.300 111.137 114.554 -0.197 0.000 3.015 86 T HA 0.346 4.696 4.350 -0.000 0.000 0.250 86 T C 1.788 176.347 174.700 -0.236 0.000 1.057 86 T CA 0.348 62.331 62.100 -0.195 0.000 1.066 86 T CB 0.148 68.898 68.868 -0.196 0.000 0.959 86 T HN 0.233 nan 8.240 nan 0.000 0.488 87 A N 2.391 124.989 122.820 -0.369 0.000 1.832 87 A HA 0.222 4.542 4.320 -0.000 0.000 0.214 87 A C 2.295 179.898 177.584 0.032 0.000 1.200 87 A CA 1.106 52.984 52.037 -0.265 0.000 0.610 87 A CB -1.118 17.613 19.000 -0.449 0.000 0.842 87 A HN 0.431 nan 8.150 nan 0.000 0.444 88 L N -0.239 120.993 121.223 0.015 0.000 2.010 88 L HA -0.225 4.115 4.340 -0.000 0.000 0.219 88 L C -0.275 176.514 176.870 -0.135 0.000 1.077 88 L CA 2.188 56.958 54.840 -0.117 0.000 0.773 88 L CB -1.772 40.261 42.059 -0.042 0.000 0.892 88 L HN 0.252 nan 8.230 nan 0.000 0.436 89 P HA -0.221 nan 4.420 nan 0.000 0.215 89 P C 1.674 178.948 177.300 -0.042 0.000 1.163 89 P CA 1.510 64.579 63.100 -0.053 0.000 0.894 89 P CB -0.091 31.582 31.700 -0.045 0.000 0.791 90 L N -2.766 118.445 121.223 -0.020 0.000 2.642 90 L HA 0.011 4.351 4.340 -0.000 0.000 0.236 90 L C 1.191 178.081 176.870 0.033 0.000 1.169 90 L CA 0.021 54.871 54.840 0.017 0.000 0.851 90 L CB -1.111 40.975 42.059 0.044 0.000 0.968 90 L HN -0.044 nan 8.230 nan 0.000 0.453 91 A N 0.375 123.166 122.820 -0.049 0.000 2.299 91 A HA 0.559 4.879 4.320 -0.000 0.000 0.332 91 A C -0.003 177.523 177.584 -0.098 0.000 1.131 91 A CA -0.462 51.507 52.037 -0.114 0.000 0.844 91 A CB 0.847 19.485 19.000 -0.603 0.000 1.251 91 A HN 0.270 nan 8.150 nan 0.000 0.486 92 E N 1.285 121.453 120.200 -0.053 0.000 3.898 92 E HA 0.268 4.618 4.350 -0.000 0.000 0.219 92 E C -0.990 175.615 176.600 0.009 0.000 1.207 92 E CA -0.221 56.169 56.400 -0.016 0.000 1.240 92 E CB 0.502 30.210 29.700 0.014 0.000 1.239 92 E HN 0.586 nan 8.360 nan 0.000 0.422 93 L N 1.478 122.693 121.223 -0.013 0.000 2.640 93 L HA -0.021 4.319 4.340 -0.000 0.000 0.300 93 L C 0.534 177.480 176.870 0.127 0.000 1.259 93 L CA 0.538 55.432 54.840 0.089 0.000 0.879 93 L CB -0.072 42.057 42.059 0.117 0.000 1.125 93 L HN 0.350 nan 8.230 nan 0.000 0.507 94 A N 2.291 125.236 122.820 0.209 0.000 2.486 94 A HA 0.615 4.935 4.320 -0.000 0.000 0.289 94 A C 0.647 178.367 177.584 0.227 0.000 1.176 94 A CA -0.311 51.823 52.037 0.163 0.000 0.757 94 A CB 1.265 20.344 19.000 0.132 0.000 1.337 94 A HN 0.711 nan 8.150 nan 0.000 0.423 95 T N 0.677 115.296 114.554 0.109 0.000 2.698 95 T HA -0.105 4.245 4.350 -0.000 0.000 0.260 95 T C 2.273 177.080 174.700 0.178 0.000 1.044 95 T CA 2.312 64.445 62.100 0.055 0.000 1.149 95 T CB -0.502 68.358 68.868 -0.013 0.000 0.864 95 T HN 1.064 nan 8.240 nan 0.000 0.419 96 S N 2.136 117.924 115.700 0.147 0.000 2.400 96 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 96 S C 1.896 176.623 174.600 0.212 0.000 1.025 96 S CA 0.997 59.286 58.200 0.149 0.000 0.993 96 S CB -0.745 62.517 63.200 0.103 0.000 0.808 96 S HN 0.519 nan 8.310 nan 0.000 0.478 97 Q N 0.011 119.970 119.800 0.265 0.000 2.576 97 Q HA 0.101 4.441 4.340 -0.000 0.000 0.218 97 Q C -0.774 175.363 176.000 0.228 0.000 0.983 97 Q CA 0.421 56.371 55.803 0.245 0.000 0.920 97 Q CB -0.245 28.647 28.738 0.256 0.000 0.973 97 Q HN 0.584 nan 8.270 nan 0.000 0.528 98 F N 0.227 120.255 119.950 0.129 0.000 2.421 98 F HA 0.158 4.685 4.527 -0.000 0.000 0.337 98 F C 0.625 176.488 175.800 0.105 0.000 1.105 98 F CA -1.627 56.452 58.000 0.132 0.000 1.049 98 F CB 1.083 40.106 39.000 0.039 0.000 1.139 98 F HN -0.130 nan 8.300 nan 0.000 0.479 99 D N 1.067 121.599 120.400 0.219 0.000 2.349 99 D HA 0.000 4.640 4.640 -0.000 0.000 0.239 99 D C 0.429 176.820 176.300 0.151 0.000 1.315 99 D CA 0.370 54.459 54.000 0.148 0.000 0.937 99 D CB 0.736 41.602 40.800 0.109 0.000 1.133 99 D HN 0.548 nan 8.370 nan 0.000 0.489 100 D N -1.412 119.050 120.400 0.103 0.000 2.346 100 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 100 D C 0.580 176.926 176.300 0.077 0.000 1.001 100 D CA 0.622 54.672 54.000 0.084 0.000 0.871 100 D CB 0.265 41.102 40.800 0.063 0.000 0.943 100 D HN 0.211 nan 8.370 nan 0.000 0.518 101 T N -0.215 114.386 114.554 0.078 0.000 3.244 101 T HA 0.367 4.717 4.350 -0.000 0.000 0.254 101 T C 1.193 175.935 174.700 0.071 0.000 1.024 101 T CA 0.196 62.334 62.100 0.063 0.000 0.920 101 T CB 0.186 69.086 68.868 0.053 0.000 1.042 101 T HN 0.256 nan 8.240 nan 0.000 0.572 102 G N 2.295 111.164 108.800 0.116 0.000 2.295 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 102 G C -0.219 174.801 174.900 0.201 0.000 1.055 102 G CA -0.205 44.996 45.100 0.170 0.000 0.922 102 G HN 0.610 nan 8.290 nan 0.000 0.503 103 N N -1.061 117.754 118.700 0.192 0.000 2.457 103 N HA 0.893 5.633 4.740 -0.000 0.000 0.290 103 N C -0.430 175.199 175.510 0.200 0.000 1.232 103 N CA -0.634 52.533 53.050 0.195 0.000 0.852 103 N CB 1.620 40.160 38.487 0.089 0.000 1.313 103 N HN 0.547 nan 8.380 nan 0.000 0.522 104 F N -2.273 117.539 119.950 -0.230 0.000 2.703 104 F HA 0.621 5.148 4.527 -0.000 0.000 0.308 104 F C -1.289 174.426 175.800 -0.141 0.000 1.126 104 F CA -0.954 56.835 58.000 -0.352 0.000 0.959 104 F CB 1.636 40.024 39.000 -1.020 0.000 1.297 104 F HN 0.335 nan 8.300 nan 0.000 0.441 105 S N 2.301 117.890 115.700 -0.186 0.000 2.541 105 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 105 S C -1.387 173.208 174.600 -0.008 0.000 1.112 105 S CA -0.520 57.546 58.200 -0.223 0.000 0.925 105 S CB 1.409 64.514 63.200 -0.157 0.000 1.067 105 S HN 1.101 nan 8.310 nan 0.000 0.479 106 F N 1.195 121.043 119.950 -0.169 0.000 2.662 106 F HA 0.942 5.469 4.527 -0.000 0.000 0.312 106 F C 0.047 175.828 175.800 -0.032 0.000 1.113 106 F CA -0.081 57.884 58.000 -0.059 0.000 0.951 106 F CB 0.834 39.825 39.000 -0.016 0.000 1.344 106 F HN 1.124 nan 8.300 nan 0.000 0.462 129 D N 3.279 123.638 120.400 -0.068 0.000 2.312 129 D HA 0.566 5.206 4.640 -0.000 0.000 0.248 129 D C -0.503 175.666 176.300 -0.218 0.000 1.086 129 D CA -0.201 53.728 54.000 -0.119 0.000 0.948 129 D CB 2.895 43.677 40.800 -0.030 0.000 1.162 129 D HN 0.178 nan 8.370 nan 0.000 0.446 130 V N 1.321 120.968 119.914 -0.446 0.000 2.524 130 V HA 0.272 4.392 4.120 -0.000 0.000 0.297 130 V C -0.089 175.663 176.094 -0.570 0.000 1.035 130 V CA -0.547 61.432 62.300 -0.534 0.000 0.867 130 V CB 2.027 33.378 31.823 -0.787 0.000 1.004 130 V HN 0.521 nan 8.190 nan 0.000 0.426 131 T N 4.137 118.473 114.554 -0.362 0.000 2.855 131 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 131 T C -0.545 173.983 174.700 -0.287 0.000 1.007 131 T CA -0.458 61.440 62.100 -0.337 0.000 1.009 131 T CB 1.942 70.676 68.868 -0.223 0.000 0.983 131 T HN 0.343 nan 8.240 nan 0.000 0.455 132 V N 3.489 123.194 119.914 -0.348 0.000 2.444 132 V HA 0.413 4.533 4.120 -0.000 0.000 0.294 132 V C -0.021 176.064 176.094 -0.016 0.000 1.022 132 V CA -0.979 61.233 62.300 -0.146 0.000 0.850 132 V CB 1.562 33.337 31.823 -0.081 0.000 0.992 132 V HN 0.853 nan 8.190 nan 0.000 0.426 133 N N 4.999 123.695 118.700 -0.007 0.000 2.457 133 N HA 0.567 5.307 4.740 -0.000 0.000 0.250 133 N C -1.152 174.341 175.510 -0.029 0.000 0.982 133 N CA -0.492 52.544 53.050 -0.023 0.000 0.941 133 N CB 0.823 39.273 38.487 -0.062 0.000 1.120 133 N HN 0.568 nan 8.380 nan 0.000 0.505 134 L N 3.188 124.403 121.223 -0.014 0.000 2.325 134 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 134 L C -0.221 176.536 176.870 -0.189 0.000 1.023 134 L CA -0.729 54.067 54.840 -0.072 0.000 0.811 134 L CB 1.790 43.861 42.059 0.020 0.000 1.249 134 L HN 0.227 nan 8.230 nan 0.000 0.431 135 V N 2.253 122.006 119.914 -0.267 0.000 3.300 135 V HA 0.424 4.544 4.120 -0.000 0.000 0.289 135 V C -1.135 174.812 176.094 -0.245 0.000 1.533 135 V CA -0.753 61.364 62.300 -0.304 0.000 1.059 135 V CB 2.813 34.275 31.823 -0.602 0.000 1.161 135 V HN 0.760 nan 8.190 nan 0.000 0.462 136 R N 2.981 123.377 120.500 -0.174 0.000 2.528 136 R HA 0.361 4.701 4.340 -0.000 0.000 0.271 136 R C -1.905 174.415 176.300 0.032 0.000 1.056 136 R CA -1.217 54.801 56.100 -0.135 0.000 1.117 136 R CB 0.398 30.501 30.300 -0.328 0.000 1.085 136 R HN 0.516 nan 8.270 nan 0.000 0.530 137 P HA -0.235 nan 4.420 nan 0.000 0.219 137 P C 0.840 178.230 177.300 0.151 0.000 1.159 137 P CA 1.628 64.781 63.100 0.087 0.000 0.944 137 P CB -0.116 31.620 31.700 0.061 0.000 0.792 138 G N -2.196 106.727 108.800 0.205 0.000 3.356 138 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 138 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 138 G C 0.670 175.662 174.900 0.152 0.000 1.252 138 G CA -0.191 44.981 45.100 0.121 0.000 1.611 138 G HN 0.226 nan 8.290 nan 0.000 0.580 139 Y N 0.630 120.965 120.300 0.058 0.000 2.457 139 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 139 Y C 2.571 178.481 175.900 0.017 0.000 1.125 139 Y CA 0.721 58.848 58.100 0.045 0.000 1.254 139 Y CB 0.063 38.545 38.460 0.036 0.000 1.012 139 Y HN 0.349 nan 8.280 nan 0.000 0.555 140 R N -0.375 120.141 120.500 0.026 0.000 2.200 140 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 140 R C 1.609 177.841 176.300 -0.113 0.000 1.127 140 R CA 1.498 57.568 56.100 -0.050 0.000 0.989 140 R CB -0.428 29.873 30.300 0.002 0.000 0.869 140 R HN 0.298 nan 8.270 nan 0.000 0.459 141 V N 0.797 120.648 119.914 -0.104 0.000 2.568 141 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 141 V C 2.174 178.179 176.094 -0.148 0.000 1.072 141 V CA 1.947 64.183 62.300 -0.105 0.000 1.084 141 V CB -0.412 31.358 31.823 -0.089 0.000 0.676 141 V HN 0.561 nan 8.190 nan 0.000 0.469 142 A N -1.691 120.975 122.820 -0.255 0.000 2.303 142 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 142 A C 1.972 179.384 177.584 -0.287 0.000 1.205 142 A CA 0.169 52.037 52.037 -0.281 0.000 0.875 142 A CB 0.069 18.849 19.000 -0.367 0.000 0.910 142 A HN 0.326 nan 8.150 nan 0.000 0.501 143 K N 0.371 120.601 120.400 -0.284 0.000 2.360 143 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 143 K C 0.691 177.231 176.600 -0.099 0.000 1.049 143 K CA 0.080 56.257 56.287 -0.183 0.000 1.049 143 K CB 0.323 32.724 32.500 -0.164 0.000 0.881 143 K HN 0.753 nan 8.250 nan 0.000 0.542 144 R N 0.796 121.241 120.500 -0.091 0.000 2.649 144 R HA 0.175 4.515 4.340 -0.000 0.000 0.270 144 R C 0.070 176.340 176.300 -0.050 0.000 1.105 144 R CA -0.272 55.794 56.100 -0.057 0.000 1.193 144 R CB 0.412 30.682 30.300 -0.050 0.000 1.120 144 R HN -0.287 nan 8.270 nan 0.000 0.561 145 D N 0.401 120.779 120.400 -0.036 0.000 2.146 145 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 145 D C -0.152 176.131 176.300 -0.030 0.000 0.973 145 D CA 1.297 55.279 54.000 -0.031 0.000 0.860 145 D CB 0.011 40.798 40.800 -0.023 0.000 1.015 145 D HN 0.406 nan 8.370 nan 0.000 0.465 146 K N 0.760 121.144 120.400 -0.027 0.000 2.350 146 K HA 0.444 4.764 4.320 -0.000 0.000 0.279 146 K C 0.451 177.034 176.600 -0.029 0.000 1.027 146 K CA 0.192 56.464 56.287 -0.025 0.000 0.969 146 K CB 0.986 33.474 32.500 -0.021 0.000 0.954 146 K HN 0.076 nan 8.250 nan 0.000 0.474 147 A N 1.788 124.592 122.820 -0.027 0.000 2.681 147 A HA -0.215 4.105 4.320 -0.000 0.000 0.304 147 A C 0.435 177.997 177.584 -0.037 0.000 1.516 147 A CA 0.973 52.993 52.037 -0.029 0.000 0.837 147 A CB -2.391 16.594 19.000 -0.026 0.000 0.998 147 A HN 0.794 nan 8.150 nan 0.000 0.466 148 S N -1.396 114.278 115.700 -0.042 0.000 2.568 148 S HA 0.600 5.070 4.470 -0.000 0.000 0.282 148 S C 0.089 174.656 174.600 -0.055 0.000 1.338 148 S CA 0.328 58.494 58.200 -0.057 0.000 1.045 148 S CB 1.414 64.576 63.200 -0.062 0.000 0.873 148 S HN 0.898 nan 8.310 nan 0.000 0.516 149 R N 0.162 120.622 120.500 -0.067 0.000 2.774 149 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 149 R C -0.780 175.481 176.300 -0.066 0.000 1.000 149 R CA -0.392 55.675 56.100 -0.056 0.000 0.906 149 R CB 2.155 32.427 30.300 -0.047 0.000 1.227 149 R HN 0.760 nan 8.270 nan 0.000 0.468 150 S N 1.765 117.439 115.700 -0.043 0.000 2.601 150 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 150 S C 0.032 174.624 174.600 -0.013 0.000 1.305 150 S CA -0.639 57.541 58.200 -0.032 0.000 1.022 150 S CB 0.431 63.625 63.200 -0.010 0.000 0.940 150 S HN 0.351 nan 8.310 nan 0.000 0.525 151 I N 4.906 125.487 120.570 0.019 0.000 2.496 151 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 151 I C -1.922 174.243 176.117 0.080 0.000 1.080 151 I CA -2.474 58.868 61.300 0.070 0.000 1.404 151 I CB -0.075 38.030 38.000 0.175 0.000 1.403 151 I HN 0.447 nan 8.210 nan 0.000 0.539 152 P HA 0.071 nan 4.420 nan 0.000 0.268 152 P C 1.008 178.367 177.300 0.098 0.000 1.208 152 P CA 0.030 63.173 63.100 0.071 0.000 0.777 152 P CB 0.367 32.106 31.700 0.065 0.000 0.875 153 T N 0.343 114.941 114.554 0.072 0.000 2.720 153 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 153 T C 1.318 176.063 174.700 0.075 0.000 1.037 153 T CA 1.360 63.501 62.100 0.068 0.000 1.144 153 T CB -0.583 68.315 68.868 0.049 0.000 0.864 153 T HN 0.267 nan 8.240 nan 0.000 0.444 154 K N 1.083 121.531 120.400 0.080 0.000 2.020 154 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 154 K C 2.186 178.847 176.600 0.101 0.000 1.050 154 K CA 1.807 58.143 56.287 0.081 0.000 0.929 154 K CB -1.003 31.549 32.500 0.086 0.000 0.714 154 K HN 0.532 nan 8.250 nan 0.000 0.443 155 H N 0.673 119.766 119.070 0.039 0.000 2.563 155 H HA 0.099 4.655 4.556 0.000 0.000 0.272 155 H C 0.008 175.363 175.328 0.046 0.000 1.005 155 H CA 0.163 56.237 56.048 0.043 0.000 1.171 155 H CB 0.235 30.025 29.762 0.047 0.000 1.351 155 H HN -0.046 nan 8.280 nan 0.000 0.602 156 R N 0.087 120.629 120.500 0.070 0.000 2.726 156 R HA 0.157 4.497 4.340 -0.000 0.000 0.272 156 R C -0.352 175.931 176.300 -0.028 0.000 1.097 156 R CA -0.690 55.434 56.100 0.039 0.000 1.198 156 R CB 0.418 30.755 30.300 0.062 0.000 1.114 156 R HN 0.154 nan 8.270 nan 0.000 0.550 157 L N 0.985 122.192 121.223 -0.026 0.000 2.344 157 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 157 L C -0.625 176.248 176.870 0.005 0.000 1.035 157 L CA -0.253 54.565 54.840 -0.037 0.000 0.807 157 L CB 1.355 43.379 42.059 -0.058 0.000 1.237 157 L HN 0.516 nan 8.230 nan 0.000 0.442 158 N N 2.699 121.405 118.700 0.009 0.000 2.432 158 N HA 0.548 5.288 4.740 -0.000 0.000 0.292 158 N C -2.233 173.301 175.510 0.039 0.000 1.193 158 N CA -1.349 51.716 53.050 0.024 0.000 0.878 158 N CB 0.881 39.373 38.487 0.009 0.000 1.252 158 N HN 0.313 nan 8.380 nan 0.000 0.520 159 P HA -0.158 nan 4.420 nan 0.000 0.215 159 P C 0.610 177.853 177.300 -0.095 0.000 1.153 159 P CA 1.574 64.699 63.100 0.042 0.000 0.853 159 P CB 0.158 31.878 31.700 0.034 0.000 0.788 160 A N 0.203 122.974 122.820 -0.082 0.000 1.828 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 160 A C 2.104 179.643 177.584 -0.076 0.000 1.203 160 A CA 2.083 54.056 52.037 -0.107 0.000 0.614 160 A CB -1.652 17.310 19.000 -0.064 0.000 0.844 160 A HN 0.102 nan 8.150 nan 0.000 0.445 161 D N -0.042 120.343 120.400 -0.025 0.000 2.280 161 D HA -0.149 4.491 4.640 -0.000 0.000 0.206 161 D C 2.062 178.387 176.300 0.042 0.000 0.988 161 D CA 1.394 55.398 54.000 0.007 0.000 0.886 161 D CB -0.153 40.648 40.800 0.002 0.000 0.914 161 D HN 0.469 nan 8.370 nan 0.000 0.473 162 A N 0.591 123.431 122.820 0.034 0.000 1.843 162 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 162 A C 2.584 180.207 177.584 0.066 0.000 1.202 162 A CA 0.886 52.994 52.037 0.119 0.000 0.607 162 A CB -0.753 18.381 19.000 0.224 0.000 0.847 162 A HN 0.103 nan 8.150 nan 0.000 0.445 163 V N 0.412 120.209 119.914 -0.195 0.000 2.231 163 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 163 V C 3.077 179.100 176.094 -0.119 0.000 1.058 163 V CA 2.332 64.436 62.300 -0.328 0.000 1.022 163 V CB -1.621 29.935 31.823 -0.446 0.000 0.640 163 V HN 0.634 nan 8.190 nan 0.000 0.445 164 A N -0.272 122.507 122.820 -0.069 0.000 1.896 164 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 164 A C 2.116 179.722 177.584 0.037 0.000 1.206 164 A CA 2.639 54.666 52.037 -0.016 0.000 0.647 164 A CB -0.882 18.125 19.000 0.011 0.000 0.828 164 A HN 0.568 nan 8.150 nan 0.000 0.455 165 F N 0.593 120.523 119.950 -0.033 0.000 2.026 165 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 165 F C 2.099 177.906 175.800 0.012 0.000 1.133 165 F CA 1.957 59.955 58.000 -0.002 0.000 1.188 165 F CB -0.508 38.500 39.000 0.013 0.000 0.968 165 F HN 0.209 nan 8.300 nan 0.000 0.476 166 I N 0.334 120.850 120.570 -0.090 0.000 2.142 166 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 166 I C 2.488 178.513 176.117 -0.153 0.000 1.078 166 I CA 1.929 63.125 61.300 -0.172 0.000 1.343 166 I CB -0.892 37.120 38.000 0.020 0.000 1.046 166 I HN 0.290 nan 8.210 nan 0.000 0.405 167 E N 0.823 120.960 120.200 -0.106 0.000 2.147 167 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 167 E C 1.758 178.294 176.600 -0.108 0.000 1.005 167 E CA 1.534 57.876 56.400 -0.096 0.000 0.810 167 E CB -0.074 29.564 29.700 -0.104 0.000 0.736 167 E HN 0.286 nan 8.360 nan 0.000 0.460 168 S N -0.352 115.264 115.700 -0.140 0.000 2.942 168 S HA 0.029 4.499 4.470 -0.000 0.000 0.244 168 S C -0.645 173.851 174.600 -0.173 0.000 1.011 168 S CA 0.325 58.437 58.200 -0.146 0.000 1.102 168 S CB -0.233 62.891 63.200 -0.128 0.000 0.812 168 S HN 0.194 nan 8.310 nan 0.000 0.486 169 T N 2.170 116.654 114.554 -0.118 0.000 3.686 169 T HA 0.238 4.588 4.350 -0.000 0.000 0.248 169 T C -1.432 173.439 174.700 0.285 0.000 1.090 169 T CA -0.474 61.652 62.100 0.044 0.000 1.659 169 T CB -0.215 68.603 68.868 -0.083 0.000 0.780 169 T HN 0.327 nan 8.240 nan 0.000 0.632 170 Y N 0.964 121.212 120.300 -0.086 0.000 3.233 170 Y HA -0.179 4.371 4.550 -0.000 0.000 0.201 170 Y C 0.352 176.216 175.900 -0.059 0.000 1.486 170 Y CA 0.608 58.671 58.100 -0.062 0.000 1.326 170 Y CB -2.257 36.172 38.460 -0.051 0.000 1.460 170 Y HN 0.880 nan 8.280 nan 0.000 0.512 171 D N -3.610 116.805 120.400 0.025 0.000 2.918 171 D HA 0.641 5.281 4.640 -0.000 0.000 0.342 171 D C -1.371 174.910 176.300 -0.032 0.000 1.403 171 D CA -0.736 53.265 54.000 0.001 0.000 0.776 171 D CB 0.768 41.572 40.800 0.008 0.000 1.365 171 D HN -0.010 nan 8.370 nan 0.000 0.468 172 V N 0.200 120.094 119.914 -0.033 0.000 2.864 172 V HA 0.495 4.615 4.120 -0.000 0.000 0.314 172 V C 0.881 176.946 176.094 -0.049 0.000 1.073 172 V CA -0.571 61.703 62.300 -0.044 0.000 0.956 172 V CB 1.351 33.153 31.823 -0.037 0.000 1.023 172 V HN 0.829 nan 8.190 nan 0.000 0.435 173 E N 2.181 122.339 120.200 -0.070 0.000 4.327 173 E HA 0.110 4.460 4.350 -0.000 0.000 0.579 173 E C 0.389 176.951 176.600 -0.063 0.000 0.402 173 E CA -0.350 55.991 56.400 -0.098 0.000 3.827 173 E CB -0.351 29.266 29.700 -0.138 0.000 2.359 173 E HN 0.256 nan 8.360 nan 0.000 0.316 174 V N 0.000 119.866 119.914 -0.079 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 174 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556