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 2r27_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRS VGSLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NXXXXXXXXA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N -0.040 114.541 114.554 0.044 0.000 2.990 2 T HA 0.296 4.651 4.350 0.008 0.000 0.250 2 T C 0.471 175.232 174.700 0.102 0.000 1.041 2 T CA 0.966 63.107 62.100 0.069 0.000 1.010 2 T CB -0.078 68.828 68.868 0.064 0.000 1.003 2 T HN 0.520 nan 8.240 nan 0.000 0.499 3 K N 0.445 120.899 120.400 0.091 0.000 2.469 3 K HA 0.766 5.090 4.320 0.008 0.000 0.254 3 K C -1.562 175.090 176.600 0.087 0.000 0.939 3 K CA -0.606 55.754 56.287 0.123 0.000 0.812 3 K CB 2.548 35.123 32.500 0.126 0.000 1.301 3 K HN 0.143 nan 8.250 nan 0.000 0.433 4 A N 1.180 124.076 122.820 0.126 0.000 2.588 4 A HA 0.852 5.176 4.320 0.008 0.000 0.290 4 A C -1.796 175.900 177.584 0.187 0.000 1.136 4 A CA -0.668 51.424 52.037 0.091 0.000 0.681 4 A CB 1.925 20.888 19.000 -0.061 0.000 1.282 4 A HN 0.422 nan 8.150 nan 0.000 0.421 5 V N -1.211 118.791 119.914 0.148 0.000 3.147 5 V HA 0.837 4.962 4.120 0.008 0.000 0.299 5 V C -1.223 174.944 176.094 0.123 0.000 1.302 5 V CA 0.283 62.657 62.300 0.123 0.000 1.015 5 V CB 2.024 33.848 31.823 0.001 0.000 1.086 5 V HN 2.414 nan 8.190 nan 0.000 0.437 6 A N 4.091 126.985 122.820 0.123 0.000 2.455 6 A HA 0.844 5.169 4.320 0.008 0.000 0.300 6 A C -1.518 176.083 177.584 0.028 0.000 1.040 6 A CA -0.484 51.602 52.037 0.082 0.000 0.697 6 A CB 2.080 21.170 19.000 0.149 0.000 1.265 6 A HN 1.179 nan 8.150 nan 0.000 0.407 7 V N 3.513 123.431 119.914 0.006 0.000 2.347 7 V HA 0.325 4.450 4.120 0.008 0.000 0.280 7 V C -0.173 175.918 176.094 -0.006 0.000 1.021 7 V CA -0.232 62.064 62.300 -0.008 0.000 0.847 7 V CB 1.029 32.844 31.823 -0.014 0.000 0.990 7 V HN 0.734 nan 8.190 nan 0.000 0.444 8 L N 6.189 127.410 121.223 -0.004 0.000 2.290 8 L HA 0.559 4.904 4.340 0.008 0.000 0.284 8 L C 0.104 176.962 176.870 -0.020 0.000 1.078 8 L CA -0.089 54.746 54.840 -0.007 0.000 0.815 8 L CB 0.671 42.737 42.059 0.012 0.000 1.162 8 L HN 0.592 nan 8.230 nan 0.000 0.435 9 K N 1.903 122.288 120.400 -0.026 0.000 2.508 9 K HA 0.832 5.157 4.320 0.008 0.000 0.260 9 K C -0.395 176.185 176.600 -0.032 0.000 0.949 9 K CA -0.779 55.492 56.287 -0.027 0.000 0.834 9 K CB 2.694 35.180 32.500 -0.023 0.000 1.365 9 K HN 0.694 nan 8.250 nan 0.000 0.437 10 G N 0.215 108.997 108.800 -0.030 0.000 2.650 10 G HA2 0.125 4.089 3.960 0.008 0.000 0.310 10 G HA3 0.125 4.089 3.960 0.008 0.000 0.310 10 G C -0.584 174.303 174.900 -0.022 0.000 1.270 10 G CA -0.412 44.670 45.100 -0.030 0.000 0.810 10 G HN 0.484 nan 8.290 nan 0.000 0.493 11 D N -0.376 120.012 120.400 -0.019 0.000 2.117 11 D HA 0.122 4.767 4.640 0.008 0.000 0.198 11 D C 1.852 178.145 176.300 -0.012 0.000 0.982 11 D CA 1.759 55.751 54.000 -0.013 0.000 0.828 11 D CB -0.220 40.575 40.800 -0.008 0.000 0.967 11 D HN 0.490 nan 8.370 nan 0.000 0.464 12 G N -0.070 108.722 108.800 -0.014 0.000 2.714 12 G HA2 0.254 4.219 3.960 0.008 0.000 0.197 12 G HA3 0.254 4.219 3.960 0.008 0.000 0.197 12 G C -1.533 173.356 174.900 -0.018 0.000 1.449 12 G CA -0.207 44.886 45.100 -0.013 0.000 1.065 12 G HN 0.044 nan 8.290 nan 0.000 0.575 13 P HA 0.121 nan 4.420 nan 0.000 0.249 13 P C 0.097 177.376 177.300 -0.035 0.000 1.229 13 P CA 0.031 63.117 63.100 -0.024 0.000 0.788 13 P CB 0.254 31.942 31.700 -0.020 0.000 1.072 14 V N 2.174 122.062 119.914 -0.043 0.000 2.439 14 V HA 0.071 4.196 4.120 0.008 0.000 0.271 14 V C 0.427 176.492 176.094 -0.049 0.000 1.040 14 V CA 0.425 62.688 62.300 -0.060 0.000 1.002 14 V CB 0.104 31.879 31.823 -0.080 0.000 1.000 14 V HN 0.214 nan 8.190 nan 0.000 0.477 15 Q N 3.356 123.126 119.800 -0.049 0.000 2.421 15 Q HA 0.848 5.193 4.340 0.008 0.000 0.280 15 Q C -0.171 175.803 176.000 -0.042 0.000 1.085 15 Q CA -0.843 54.936 55.803 -0.039 0.000 0.807 15 Q CB 2.937 31.656 28.738 -0.032 0.000 1.405 15 Q HN 0.843 nan 8.270 nan 0.000 0.419 16 G N 0.638 109.418 108.800 -0.034 0.000 2.547 16 G HA2 0.595 4.560 3.960 0.008 0.000 0.291 16 G HA3 0.595 4.560 3.960 0.008 0.000 0.291 16 G C -1.790 173.088 174.900 -0.035 0.000 1.471 16 G CA -0.642 44.435 45.100 -0.038 0.000 0.798 16 G HN 0.450 nan 8.290 nan 0.000 0.504 17 I N 1.104 121.641 120.570 -0.055 0.000 2.447 17 I HA 0.426 4.601 4.170 0.008 0.000 0.287 17 I C -0.845 175.191 176.117 -0.135 0.000 1.023 17 I CA -0.834 60.421 61.300 -0.075 0.000 1.083 17 I CB 1.947 39.902 38.000 -0.075 0.000 1.245 17 I HN 0.153 nan 8.210 nan 0.000 0.434 18 I N 5.785 126.261 120.570 -0.156 0.000 2.436 18 I HA 0.397 4.572 4.170 0.008 0.000 0.289 18 I C -0.352 175.461 176.117 -0.507 0.000 1.010 18 I CA -0.647 60.469 61.300 -0.308 0.000 1.098 18 I CB 1.609 39.510 38.000 -0.164 0.000 1.266 18 I HN 0.526 nan 8.210 nan 0.000 0.434 19 N N 5.677 123.838 118.700 -0.900 0.000 2.472 19 N HA 0.652 5.396 4.740 0.008 0.000 0.289 19 N C -1.172 173.631 175.510 -1.178 0.000 1.156 19 N CA -0.237 52.178 53.050 -1.059 0.000 0.940 19 N CB 2.231 39.631 38.487 -1.813 0.000 1.200 19 N HN 0.259 nan 8.380 nan 0.000 0.511 20 F N -0.199 119.493 119.950 -0.429 0.000 2.588 20 F HA 0.381 4.911 4.527 0.005 0.000 0.310 20 F C 0.161 176.018 175.800 0.095 0.000 1.082 20 F CA -0.805 57.148 58.000 -0.078 0.000 0.929 20 F CB 2.370 41.348 39.000 -0.036 0.000 1.254 20 F HN 0.362 nan 8.300 nan 0.000 0.455 21 E N 2.206 122.677 120.200 0.451 0.000 2.321 21 E HA 0.306 4.661 4.350 0.008 0.000 0.281 21 E C -2.027 174.728 176.600 0.258 0.000 0.910 21 E CA -0.709 55.909 56.400 0.362 0.000 0.770 21 E CB 2.208 32.189 29.700 0.468 0.000 1.225 21 E HN 0.716 nan 8.360 nan 0.000 0.417 22 Q N 4.984 124.890 119.800 0.177 0.000 2.303 22 Q HA 0.251 4.596 4.340 0.008 0.000 0.267 22 Q C -0.120 175.937 176.000 0.094 0.000 1.011 22 Q CA -0.448 55.433 55.803 0.130 0.000 0.740 22 Q CB 1.585 30.391 28.738 0.113 0.000 1.250 22 Q HN 0.685 nan 8.270 nan 0.000 0.458 23 K N 2.715 123.162 120.400 0.078 0.000 1.973 23 K HA -0.002 4.323 4.320 0.008 0.000 0.210 23 K C -0.131 176.496 176.600 0.046 0.000 1.045 23 K CA 1.045 57.365 56.287 0.056 0.000 0.937 23 K CB 0.355 32.880 32.500 0.042 0.000 0.721 23 K HN 0.524 nan 8.250 nan 0.000 0.438 24 E N 0.939 121.164 120.200 0.043 0.000 2.249 24 E HA 0.000 4.355 4.350 0.008 0.000 0.280 24 E C 0.372 176.994 176.600 0.037 0.000 1.016 24 E CA -0.031 56.389 56.400 0.034 0.000 0.830 24 E CB 1.826 31.543 29.700 0.029 0.000 1.081 24 E HN 0.210 nan 8.360 nan 0.000 0.395 25 S N 2.906 118.624 115.700 0.030 0.000 2.421 25 S HA -0.225 4.249 4.470 0.008 0.000 0.239 25 S C 1.149 175.766 174.600 0.028 0.000 1.054 25 S CA 2.234 60.450 58.200 0.028 0.000 1.035 25 S CB -0.014 63.197 63.200 0.019 0.000 0.840 25 S HN 0.613 nan 8.310 nan 0.000 0.475 26 N N -0.273 118.442 118.700 0.026 0.000 2.170 26 N HA 0.191 4.935 4.740 0.008 0.000 0.222 26 N C 0.656 176.187 175.510 0.036 0.000 1.218 26 N CA 0.355 53.419 53.050 0.025 0.000 0.889 26 N CB -0.376 38.117 38.487 0.009 0.000 1.083 26 N HN 0.302 nan 8.380 nan 0.000 0.520 27 G N 1.735 110.561 108.800 0.042 0.000 2.570 27 G HA2 0.301 4.266 3.960 0.008 0.000 0.276 27 G HA3 0.301 4.266 3.960 0.008 0.000 0.276 27 G C -2.435 172.504 174.900 0.065 0.000 1.346 27 G CA -0.752 44.377 45.100 0.048 0.000 1.034 27 G HN 0.153 nan 8.290 nan 0.000 0.512 28 P HA 0.277 nan 4.420 nan 0.000 0.277 28 P C -0.668 176.699 177.300 0.111 0.000 1.240 28 P CA -0.288 62.864 63.100 0.086 0.000 0.798 28 P CB 1.544 33.289 31.700 0.074 0.000 0.979 29 V N 3.095 123.094 119.914 0.141 0.000 2.427 29 V HA 0.265 4.390 4.120 0.008 0.000 0.286 29 V C 0.671 176.892 176.094 0.213 0.000 1.034 29 V CA -0.493 61.922 62.300 0.191 0.000 0.893 29 V CB 1.058 33.019 31.823 0.229 0.000 0.982 29 V HN 0.450 nan 8.190 nan 0.000 0.452 30 K N 3.317 123.865 120.400 0.246 0.000 2.183 30 K HA 0.686 5.011 4.320 0.008 0.000 0.274 30 K C -1.121 175.698 176.600 0.365 0.000 1.009 30 K CA -0.475 55.970 56.287 0.263 0.000 0.888 30 K CB 1.884 34.508 32.500 0.208 0.000 1.078 30 K HN 0.471 nan 8.250 nan 0.000 0.459 31 V N 3.690 123.766 119.914 0.270 0.000 2.487 31 V HA 0.564 4.688 4.120 0.008 0.000 0.298 31 V C -1.010 175.199 176.094 0.193 0.000 1.028 31 V CA -0.841 61.482 62.300 0.038 0.000 0.860 31 V CB 0.575 32.383 31.823 -0.025 0.000 0.991 31 V HN 0.953 nan 8.190 nan 0.000 0.427 32 W N 3.220 124.407 121.300 -0.187 0.000 3.137 32 W HA 0.936 5.599 4.660 0.005 0.000 0.324 32 W C -0.144 176.301 176.519 -0.123 0.000 1.253 32 W CA -0.112 57.162 57.345 -0.118 0.000 1.183 32 W CB 1.232 30.647 29.460 -0.074 0.000 1.424 32 W HN 1.071 nan 8.180 nan 0.000 0.566 33 G N 0.360 109.144 108.800 -0.026 0.000 2.356 33 G HA2 0.430 4.395 3.960 0.008 0.000 0.266 33 G HA3 0.430 4.395 3.960 0.008 0.000 0.266 33 G C -1.605 173.262 174.900 -0.056 0.000 1.312 33 G CA -0.253 44.773 45.100 -0.123 0.000 0.922 33 G HN 1.059 nan 8.290 nan 0.000 0.480 34 S N -1.177 114.477 115.700 -0.077 0.000 2.564 34 S HA 0.823 5.298 4.470 0.008 0.000 0.274 34 S C -1.200 173.351 174.600 -0.082 0.000 1.124 34 S CA -0.630 57.529 58.200 -0.070 0.000 0.869 34 S CB 1.203 64.379 63.200 -0.039 0.000 1.105 34 S HN 0.805 nan 8.310 nan 0.000 0.472 35 I N 3.369 123.883 120.570 -0.095 0.000 2.569 35 I HA 0.480 4.654 4.170 0.008 0.000 0.290 35 I C -0.525 175.538 176.117 -0.091 0.000 1.088 35 I CA -0.798 60.445 61.300 -0.096 0.000 1.047 35 I CB 2.238 40.158 38.000 -0.133 0.000 1.237 35 I HN 0.609 nan 8.210 nan 0.000 0.421 36 K N 2.711 123.065 120.400 -0.076 0.000 2.346 36 K HA 0.849 5.174 4.320 0.008 0.000 0.238 36 K C 0.526 177.082 176.600 -0.073 0.000 1.039 36 K CA -0.456 55.791 56.287 -0.067 0.000 0.861 36 K CB 2.031 34.504 32.500 -0.045 0.000 1.278 36 K HN 0.756 nan 8.250 nan 0.000 0.460 37 G N 0.040 108.803 108.800 -0.061 0.000 2.141 37 G HA2 -0.206 3.759 3.960 0.008 0.000 0.242 37 G HA3 -0.206 3.759 3.960 0.008 0.000 0.242 37 G C -0.297 174.559 174.900 -0.073 0.000 0.982 37 G CA 0.266 45.333 45.100 -0.055 0.000 0.662 37 G HN 0.341 nan 8.290 nan 0.000 0.527 38 L N 1.106 122.266 121.223 -0.105 0.000 2.375 38 L HA 0.668 5.012 4.340 0.008 0.000 0.268 38 L C 1.340 178.202 176.870 -0.013 0.000 1.058 38 L CA -0.456 54.290 54.840 -0.157 0.000 0.803 38 L CB 1.363 43.199 42.059 -0.371 0.000 1.212 38 L HN 0.295 nan 8.230 nan 0.000 0.451 39 T N -2.072 112.548 114.554 0.111 0.000 2.907 39 T HA 0.155 4.510 4.350 0.008 0.000 0.298 39 T C -0.015 174.817 174.700 0.220 0.000 1.017 39 T CA -0.772 61.423 62.100 0.159 0.000 1.118 39 T CB 1.033 70.001 68.868 0.166 0.000 0.948 39 T HN 0.619 nan 8.240 nan 0.000 0.531 40 E N 1.192 121.455 120.200 0.104 0.000 2.534 40 E HA 0.351 4.705 4.350 0.008 0.000 0.264 40 E C 0.858 177.497 176.600 0.067 0.000 0.981 40 E CA 1.079 57.525 56.400 0.076 0.000 0.948 40 E CB -0.411 29.310 29.700 0.035 0.000 0.934 40 E HN 1.164 nan 8.360 nan 0.000 0.459 41 G N 2.145 110.976 108.800 0.053 0.000 2.409 41 G HA2 -0.167 3.797 3.960 0.008 0.000 0.421 41 G HA3 -0.167 3.797 3.960 0.008 0.000 0.421 41 G C -0.878 174.009 174.900 -0.023 0.000 1.259 41 G CA -0.503 44.592 45.100 -0.009 0.000 1.011 41 G HN 0.560 nan 8.290 nan 0.000 0.497 42 L N 1.228 122.382 121.223 -0.114 0.000 2.349 42 L HA 0.532 4.877 4.340 0.008 0.000 0.275 42 L C 0.173 176.870 176.870 -0.287 0.000 1.115 42 L CA -0.539 54.238 54.840 -0.105 0.000 0.820 42 L CB 0.928 42.951 42.059 -0.059 0.000 1.135 42 L HN 0.541 nan 8.230 nan 0.000 0.445 43 H N 1.712 120.783 119.070 0.001 0.000 2.840 43 H HA 0.192 4.753 4.556 0.007 0.000 0.340 43 H C 0.047 175.404 175.328 0.048 0.000 1.004 43 H CA -0.625 55.439 56.048 0.027 0.000 1.288 43 H CB 2.072 31.839 29.762 0.008 0.000 1.607 43 H HN 0.791 nan 8.280 nan 0.000 0.522 44 G N 2.061 110.948 108.800 0.145 0.000 2.287 44 G HA2 0.081 4.046 3.960 0.008 0.000 0.235 44 G HA3 0.081 4.046 3.960 0.008 0.000 0.235 44 G C -0.836 174.097 174.900 0.056 0.000 1.258 44 G CA 0.238 45.353 45.100 0.026 0.000 0.884 44 G HN 0.372 nan 8.290 nan 0.000 0.518 45 F N 2.952 122.723 119.950 -0.299 0.000 2.659 45 F HA 0.491 5.021 4.527 0.006 0.000 0.342 45 F C -0.164 175.594 175.800 -0.069 0.000 1.168 45 F CA -1.031 56.886 58.000 -0.138 0.000 1.003 45 F CB 1.104 40.101 39.000 -0.004 0.000 1.267 45 F HN 0.652 nan 8.300 nan 0.000 0.463 46 H N 2.681 121.741 119.070 -0.018 0.000 2.980 46 H HA 0.667 5.228 4.556 0.008 0.000 0.367 46 H C -1.321 173.946 175.328 -0.102 0.000 1.206 46 H CA -1.557 54.414 56.048 -0.128 0.000 1.126 46 H CB 2.140 31.746 29.762 -0.259 0.000 1.838 46 H HN 0.183 nan 8.280 nan 0.000 0.552 47 V N 2.623 122.552 119.914 0.026 0.000 2.383 47 V HA 0.111 4.236 4.120 0.008 0.000 0.275 47 V C 0.157 176.305 176.094 0.091 0.000 1.036 47 V CA -0.397 61.912 62.300 0.015 0.000 0.889 47 V CB 0.307 32.105 31.823 -0.041 0.000 0.985 47 V HN 0.709 nan 8.190 nan 0.000 0.459 48 H N 2.562 121.627 119.070 -0.008 0.000 2.495 48 H HA 0.213 4.774 4.556 0.010 0.000 0.350 48 H C 0.883 176.158 175.328 -0.089 0.000 1.202 48 H CA -0.363 55.709 56.048 0.040 0.000 1.322 48 H CB 2.194 32.012 29.762 0.093 0.000 1.544 48 H HN 0.757 nan 8.280 nan 0.000 0.565 49 E N 1.668 121.820 120.200 -0.081 0.000 2.051 49 E HA -0.120 4.235 4.350 0.008 0.000 0.192 49 E C -0.481 175.770 176.600 -0.582 0.000 0.991 49 E CA 1.165 57.301 56.400 -0.439 0.000 0.799 49 E CB 0.228 29.451 29.700 -0.796 0.000 0.748 49 E HN 0.264 nan 8.360 nan 0.000 0.449 50 F N -0.790 119.184 119.950 0.040 0.000 2.450 50 F HA 0.448 4.982 4.527 0.011 0.000 0.332 50 F C 0.899 176.685 175.800 -0.024 0.000 1.093 50 F CA -0.759 57.241 58.000 -0.001 0.000 1.003 50 F CB 1.824 40.834 39.000 0.016 0.000 1.151 50 F HN -0.116 nan 8.300 nan 0.000 0.474 51 G N 1.201 110.078 108.800 0.129 0.000 3.741 51 G HA2 0.114 4.079 3.960 0.008 0.000 0.263 51 G HA3 0.114 4.079 3.960 0.008 0.000 0.263 51 G C -0.887 174.046 174.900 0.056 0.000 1.175 51 G CA -0.167 44.958 45.100 0.042 0.000 1.642 51 G HN 0.503 nan 8.290 nan 0.000 0.644 52 D N 0.145 120.598 120.400 0.088 0.000 2.414 52 D HA 0.132 4.776 4.640 0.008 0.000 0.232 52 D C 0.383 176.699 176.300 0.027 0.000 1.070 52 D CA -0.498 53.529 54.000 0.045 0.000 0.839 52 D CB 0.824 41.645 40.800 0.035 0.000 1.079 52 D HN 0.243 nan 8.370 nan 0.000 0.521 53 N N 1.842 120.546 118.700 0.006 0.000 2.236 53 N HA -0.073 4.671 4.740 0.008 0.000 0.196 53 N C 1.382 176.888 175.510 -0.006 0.000 1.114 53 N CA 0.188 53.236 53.050 -0.002 0.000 0.859 53 N CB 0.516 38.998 38.487 -0.008 0.000 0.982 53 N HN 0.439 nan 8.380 nan 0.000 0.493 54 T N -2.231 112.319 114.554 -0.008 0.000 2.849 54 T HA -0.085 4.269 4.350 0.008 0.000 0.270 54 T C 0.986 175.680 174.700 -0.009 0.000 1.066 54 T CA 1.056 63.149 62.100 -0.012 0.000 1.130 54 T CB -0.066 68.791 68.868 -0.018 0.000 0.864 54 T HN 0.129 nan 8.240 nan 0.000 0.481 55 A N 0.315 123.131 122.820 -0.006 0.000 3.129 55 A HA 0.738 5.063 4.320 0.008 0.000 0.282 55 A C 1.139 178.721 177.584 -0.003 0.000 0.948 55 A CA -0.014 52.021 52.037 -0.003 0.000 1.027 55 A CB -0.529 18.471 19.000 -0.000 0.000 1.123 55 A HN 1.163 nan 8.150 nan 0.000 0.485 56 G N -0.375 108.420 108.800 -0.008 0.000 2.566 56 G HA2 -0.359 3.605 3.960 0.008 0.000 0.280 56 G HA3 -0.359 3.605 3.960 0.008 0.000 0.280 56 G C 1.115 176.004 174.900 -0.020 0.000 1.225 56 G CA 0.286 45.377 45.100 -0.015 0.000 0.966 56 G HN 0.961 nan 8.290 nan 0.000 0.560 57 c N 0.287 118.866 118.600 -0.034 0.000 2.481 57 c HA 0.179 4.754 4.570 0.008 0.000 0.275 57 c C 3.119 177.188 174.090 -0.036 0.000 1.419 57 c CA 1.640 57.933 56.329 -0.060 0.000 1.773 57 c CB -1.469 40.981 42.510 -0.101 0.000 1.862 57 c HN 0.827 nan 8.230 nan 0.000 0.530 58 T N 1.769 116.319 114.554 -0.007 0.000 2.759 58 T HA -0.154 4.201 4.350 0.008 0.000 0.269 58 T C 1.867 176.596 174.700 0.050 0.000 1.042 58 T CA 2.080 64.194 62.100 0.023 0.000 1.140 58 T CB -0.347 68.534 68.868 0.022 0.000 0.864 58 T HN 0.763 nan 8.240 nan 0.000 0.455 59 S N 1.256 116.980 115.700 0.040 0.000 2.607 59 S HA 0.302 4.777 4.470 0.008 0.000 0.224 59 S C 2.063 176.742 174.600 0.132 0.000 0.969 59 S CA 0.391 58.626 58.200 0.059 0.000 0.927 59 S CB -0.316 62.896 63.200 0.020 0.000 0.772 59 S HN 0.483 nan 8.310 nan 0.000 0.533 60 A N 1.435 124.330 122.820 0.126 0.000 2.168 60 A HA 0.486 4.811 4.320 0.008 0.000 0.215 60 A C 1.634 179.417 177.584 0.331 0.000 1.152 60 A CA 0.688 52.833 52.037 0.179 0.000 0.716 60 A CB -1.283 17.738 19.000 0.036 0.000 0.794 60 A HN 1.393 nan 8.150 nan 0.000 0.465 61 G N -0.752 108.256 108.800 0.346 0.000 2.598 61 G HA2 -0.184 3.781 3.960 0.008 0.000 0.244 61 G HA3 -0.184 3.781 3.960 0.008 0.000 0.244 61 G C -2.445 172.665 174.900 0.351 0.000 1.302 61 G CA -0.124 45.209 45.100 0.389 0.000 0.903 61 G HN 0.526 nan 8.290 nan 0.000 0.575 62 P HA 0.303 nan 4.420 nan 0.000 0.297 62 P C -0.218 177.024 177.300 -0.097 0.000 1.307 62 P CA -0.564 62.565 63.100 0.049 0.000 0.773 62 P CB 0.437 32.127 31.700 -0.017 0.000 1.265 63 H N -0.851 117.980 119.070 -0.398 0.000 2.928 63 H HA 0.023 4.583 4.556 0.007 0.000 0.338 63 H C 0.158 175.375 175.328 -0.186 0.000 1.047 63 H CA -0.435 55.353 56.048 -0.433 0.000 1.435 63 H CB -0.009 29.519 29.762 -0.391 0.000 1.428 63 H HN 0.345 nan 8.280 nan 0.000 0.590 64 F N 3.285 123.127 119.950 -0.180 0.000 2.538 64 F HA 0.001 4.535 4.527 0.013 0.000 0.371 64 F C 0.060 175.759 175.800 -0.169 0.000 1.087 64 F CA -0.108 57.777 58.000 -0.192 0.000 1.250 64 F CB 0.313 39.198 39.000 -0.190 0.000 1.110 64 F HN 0.562 nan 8.300 nan 0.000 0.570 65 N N 6.707 125.059 118.700 -0.580 0.000 3.049 65 N HA 0.272 5.017 4.740 0.008 0.000 0.241 65 N C -3.096 172.123 175.510 -0.486 0.000 1.323 65 N CA -1.065 51.630 53.050 -0.591 0.000 0.824 65 N CB 1.091 39.407 38.487 -0.285 0.000 1.557 65 N HN 0.280 nan 8.380 nan 0.000 0.612 66 P HA 0.472 nan 4.420 nan 0.000 0.297 66 P C -0.846 176.381 177.300 -0.121 0.000 1.319 66 P CA -0.398 62.539 63.100 -0.271 0.000 0.810 66 P CB 1.612 33.183 31.700 -0.214 0.000 0.947 80 S N 0.234 115.879 115.700 -0.091 0.000 2.569 80 S HA 0.249 4.724 4.470 0.008 0.000 0.274 80 S C 1.542 176.034 174.600 -0.180 0.000 1.353 80 S CA -0.055 58.060 58.200 -0.142 0.000 1.023 80 S CB 1.154 64.280 63.200 -0.122 0.000 0.876 80 S HN 1.342 nan 8.310 nan 0.000 0.540 81 V N 2.463 122.206 119.914 -0.286 0.000 2.324 81 V HA -0.173 3.952 4.120 0.008 0.000 0.250 81 V C 2.650 178.638 176.094 -0.178 0.000 1.060 81 V CA 2.449 64.541 62.300 -0.346 0.000 1.042 81 V CB -1.700 29.676 31.823 -0.745 0.000 0.650 81 V HN 1.088 nan 8.190 nan 0.000 0.450 82 G N -1.280 107.430 108.800 -0.149 0.000 2.484 82 G HA2 -0.148 3.816 3.960 0.008 0.000 0.218 82 G HA3 -0.148 3.816 3.960 0.008 0.000 0.218 82 G C 0.982 175.810 174.900 -0.120 0.000 1.130 82 G CA 0.751 45.827 45.100 -0.039 0.000 0.784 82 G HN 0.495 nan 8.290 nan 0.000 0.543 83 S N -0.176 115.412 115.700 -0.187 0.000 2.516 83 S HA 0.299 4.774 4.470 0.008 0.000 0.282 83 S C 0.784 175.422 174.600 0.064 0.000 1.286 83 S CA -0.447 57.689 58.200 -0.107 0.000 1.066 83 S CB 0.509 63.623 63.200 -0.143 0.000 0.884 83 S HN 0.170 nan 8.310 nan 0.000 0.491 84 L N 5.278 126.610 121.223 0.182 0.000 2.965 84 L HA 0.362 4.706 4.340 0.008 0.000 0.254 84 L C 1.320 178.347 176.870 0.262 0.000 1.220 84 L CA 0.155 55.116 54.840 0.203 0.000 1.023 84 L CB -0.646 41.535 42.059 0.204 0.000 1.355 84 L HN 1.091 nan 8.230 nan 0.000 0.545 85 G N 0.777 109.721 108.800 0.240 0.000 2.498 85 G HA2 -0.248 3.717 3.960 0.008 0.000 0.251 85 G HA3 -0.248 3.717 3.960 0.008 0.000 0.251 85 G C -0.328 174.702 174.900 0.217 0.000 1.170 85 G CA -0.410 44.809 45.100 0.199 0.000 0.944 85 G HN 0.275 nan 8.290 nan 0.000 0.567 86 N N -0.413 118.377 118.700 0.149 0.000 2.380 86 N HA 0.667 5.411 4.740 0.008 0.000 0.290 86 N C -0.110 175.409 175.510 0.015 0.000 1.236 86 N CA 0.245 53.357 53.050 0.103 0.000 0.780 86 N CB 2.362 40.886 38.487 0.061 0.000 1.438 86 N HN 1.298 nan 8.380 nan 0.000 0.491 87 V N -1.887 117.985 119.914 -0.070 0.000 2.994 87 V HA 0.744 4.869 4.120 0.008 0.000 0.318 87 V C -0.096 175.967 176.094 -0.052 0.000 1.085 87 V CA -0.446 61.737 62.300 -0.195 0.000 0.998 87 V CB 1.648 33.177 31.823 -0.490 0.000 1.063 87 V HN 0.581 nan 8.190 nan 0.000 0.447 88 T N 2.698 117.221 114.554 -0.053 0.000 2.833 88 T HA 0.740 5.095 4.350 0.008 0.000 0.297 88 T C 0.021 174.725 174.700 0.005 0.000 1.015 88 T CA 0.129 62.230 62.100 0.001 0.000 0.963 88 T CB 0.957 69.819 68.868 -0.011 0.000 0.955 88 T HN 1.303 nan 8.240 nan 0.000 0.449 89 A N 3.621 126.480 122.820 0.065 0.000 2.363 89 A HA 0.591 4.916 4.320 0.008 0.000 0.270 89 A C 0.495 178.094 177.584 0.025 0.000 1.121 89 A CA -0.796 51.261 52.037 0.032 0.000 0.800 89 A CB 0.198 19.234 19.000 0.061 0.000 1.052 89 A HN 0.851 nan 8.150 nan 0.000 0.493 90 D N 1.236 121.638 120.400 0.003 0.000 2.440 90 D HA 0.077 4.722 4.640 0.008 0.000 0.269 90 D C 1.103 177.408 176.300 0.008 0.000 1.249 90 D CA -0.084 53.918 54.000 0.003 0.000 1.055 90 D CB 0.308 41.105 40.800 -0.005 0.000 1.104 90 D HN 0.545 nan 8.370 nan 0.000 0.561 91 K N -1.324 119.079 120.400 0.005 0.000 2.442 91 K HA -0.115 4.210 4.320 0.008 0.000 0.198 91 K C -0.116 176.487 176.600 0.005 0.000 1.044 91 K CA 1.115 57.406 56.287 0.007 0.000 0.948 91 K CB -0.164 32.339 32.500 0.004 0.000 0.762 91 K HN 0.227 nan 8.250 nan 0.000 0.472 92 D N 0.341 120.742 120.400 0.000 0.000 2.462 92 D HA 0.111 4.755 4.640 0.008 0.000 0.221 92 D C 0.565 176.861 176.300 -0.008 0.000 1.173 92 D CA 0.508 54.506 54.000 -0.003 0.000 0.831 92 D CB 0.942 41.738 40.800 -0.006 0.000 1.001 92 D HN 0.457 nan 8.370 nan 0.000 0.499 93 G N 0.718 109.515 108.800 -0.004 0.000 2.143 93 G HA2 -0.271 3.693 3.960 0.008 0.000 0.248 93 G HA3 -0.271 3.693 3.960 0.008 0.000 0.248 93 G C 0.281 175.158 174.900 -0.039 0.000 0.991 93 G CA 0.139 45.230 45.100 -0.016 0.000 0.689 93 G HN 0.281 nan 8.290 nan 0.000 0.522 94 V N 0.584 120.478 119.914 -0.032 0.000 2.370 94 V HA 0.756 4.881 4.120 0.008 0.000 0.283 94 V C 0.596 176.660 176.094 -0.051 0.000 1.023 94 V CA -0.212 62.062 62.300 -0.045 0.000 0.857 94 V CB 1.620 33.423 31.823 -0.033 0.000 0.985 94 V HN 1.099 nan 8.190 nan 0.000 0.443 95 A N 3.832 126.604 122.820 -0.080 0.000 2.253 95 A HA 0.545 4.870 4.320 0.008 0.000 0.316 95 A C -0.317 177.209 177.584 -0.098 0.000 1.327 95 A CA -0.577 51.402 52.037 -0.097 0.000 0.917 95 A CB 0.083 18.992 19.000 -0.153 0.000 1.162 95 A HN 0.758 nan 8.150 nan 0.000 0.535 96 D N 2.473 122.833 120.400 -0.067 0.000 2.313 96 D HA 0.337 4.982 4.640 0.008 0.000 0.239 96 D C -0.250 176.015 176.300 -0.058 0.000 1.142 96 D CA 0.270 54.242 54.000 -0.046 0.000 0.847 96 D CB 1.738 42.527 40.800 -0.019 0.000 1.082 96 D HN 0.211 nan 8.370 nan 0.000 0.480 97 V N 1.853 121.727 119.914 -0.067 0.000 2.481 97 V HA 0.436 4.560 4.120 0.008 0.000 0.286 97 V C 0.418 176.526 176.094 0.023 0.000 1.042 97 V CA -0.336 61.912 62.300 -0.086 0.000 0.928 97 V CB 1.654 33.356 31.823 -0.201 0.000 0.986 97 V HN 0.517 nan 8.190 nan 0.000 0.462 98 S N 5.694 121.410 115.700 0.026 0.000 2.680 98 S HA 0.704 5.178 4.470 0.008 0.000 0.262 98 S C -1.202 173.441 174.600 0.072 0.000 1.138 98 S CA -0.425 57.823 58.200 0.080 0.000 1.072 98 S CB 0.271 63.499 63.200 0.048 0.000 1.097 98 S HN 0.549 nan 8.310 nan 0.000 0.468 99 I N 2.809 123.446 120.570 0.112 0.000 2.865 99 I HA 0.552 4.727 4.170 0.008 0.000 0.302 99 I C -0.549 175.646 176.117 0.129 0.000 1.140 99 I CA -0.713 60.657 61.300 0.116 0.000 1.021 99 I CB 2.486 40.580 38.000 0.158 0.000 1.233 99 I HN 0.580 nan 8.210 nan 0.000 0.427 100 E N 3.624 123.890 120.200 0.111 0.000 2.234 100 E HA 0.344 4.698 4.350 0.008 0.000 0.266 100 E C -1.879 174.788 176.600 0.111 0.000 0.877 100 E CA -0.532 55.934 56.400 0.110 0.000 0.758 100 E CB 1.831 31.578 29.700 0.077 0.000 1.170 100 E HN 0.518 nan 8.360 nan 0.000 0.415 101 D N 2.440 122.915 120.400 0.125 0.000 2.964 101 D HA 0.205 4.850 4.640 0.008 0.000 0.234 101 D C -0.531 175.836 176.300 0.111 0.000 1.223 101 D CA -0.447 53.623 54.000 0.117 0.000 0.889 101 D CB 2.129 43.011 40.800 0.136 0.000 1.609 101 D HN 0.383 nan 8.370 nan 0.000 0.523 102 S N 1.642 117.398 115.700 0.093 0.000 2.556 102 S HA 0.064 4.539 4.470 0.008 0.000 0.216 102 S C 1.670 176.336 174.600 0.109 0.000 0.970 102 S CA -0.179 58.075 58.200 0.090 0.000 0.912 102 S CB 0.820 64.061 63.200 0.069 0.000 0.790 102 S HN 0.408 nan 8.310 nan 0.000 0.504 103 V N 2.394 122.377 119.914 0.114 0.000 2.492 103 V HA 0.172 4.297 4.120 0.008 0.000 0.241 103 V C 1.111 177.319 176.094 0.191 0.000 1.041 103 V CA 0.502 62.892 62.300 0.150 0.000 1.057 103 V CB -0.399 31.463 31.823 0.065 0.000 0.711 103 V HN 0.548 nan 8.190 nan 0.000 0.468 104 I N -0.885 119.756 120.570 0.119 0.000 3.004 104 I HA 0.495 4.670 4.170 0.008 0.000 0.287 104 I C 0.179 176.394 176.117 0.164 0.000 1.144 104 I CA 0.448 61.828 61.300 0.133 0.000 1.353 104 I CB 0.810 38.876 38.000 0.110 0.000 1.417 104 I HN 0.162 nan 8.210 nan 0.000 0.602 105 S N 2.651 118.444 115.700 0.155 0.000 2.638 105 S HA 0.557 5.032 4.470 0.008 0.000 0.274 105 S C -0.172 174.455 174.600 0.044 0.000 1.157 105 S CA -0.938 57.330 58.200 0.115 0.000 0.826 105 S CB 1.595 64.875 63.200 0.134 0.000 1.139 105 S HN 0.708 nan 8.310 nan 0.000 0.474 106 L N 2.344 123.583 121.223 0.027 0.000 2.818 106 L HA 0.396 4.740 4.340 0.008 0.000 0.243 106 L C 0.140 177.003 176.870 -0.011 0.000 1.185 106 L CA -0.111 54.716 54.840 -0.022 0.000 0.988 106 L CB -0.104 41.953 42.059 -0.003 0.000 1.292 106 L HN 0.727 nan 8.230 nan 0.000 0.519 107 S N -1.735 113.974 115.700 0.015 0.000 2.578 107 S HA 0.778 5.253 4.470 0.008 0.000 0.272 107 S C -0.236 174.386 174.600 0.037 0.000 1.145 107 S CA -0.174 58.035 58.200 0.016 0.000 0.835 107 S CB 2.038 65.247 63.200 0.015 0.000 1.104 107 S HN 0.369 nan 8.310 nan 0.000 0.458 108 G N 1.733 110.552 108.800 0.032 0.000 2.660 108 G HA2 -0.120 3.845 3.960 0.008 0.000 0.215 108 G HA3 -0.120 3.845 3.960 0.008 0.000 0.215 108 G C -0.240 174.708 174.900 0.080 0.000 1.345 108 G CA 0.485 45.608 45.100 0.038 0.000 0.877 108 G HN 0.905 nan 8.290 nan 0.000 0.549 109 D N -0.653 119.794 120.400 0.080 0.000 2.264 109 D HA 0.043 4.688 4.640 0.008 0.000 0.208 109 D C 1.629 178.142 176.300 0.355 0.000 0.966 109 D CA 1.546 55.639 54.000 0.156 0.000 0.864 109 D CB -0.096 40.756 40.800 0.087 0.000 0.933 109 D HN 0.605 nan 8.370 nan 0.000 0.499 110 H N -0.570 118.584 119.070 0.141 0.000 2.517 110 H HA 0.228 4.783 4.556 -0.000 0.000 0.282 110 H C 0.357 175.838 175.328 0.255 0.000 1.023 110 H CA -0.569 55.617 56.048 0.229 0.000 1.169 110 H CB 0.465 30.288 29.762 0.102 0.000 1.454 110 H HN -0.034 nan 8.280 nan 0.000 0.556 111 S N 1.597 117.435 115.700 0.230 0.000 2.533 111 S HA 0.024 4.499 4.470 0.008 0.000 0.282 111 S C 1.371 175.861 174.600 -0.185 0.000 1.304 111 S CA -0.607 57.610 58.200 0.028 0.000 1.063 111 S CB 0.154 63.345 63.200 -0.016 0.000 0.881 111 S HN 0.526 nan 8.310 nan 0.000 0.493 112 I N 3.306 123.722 120.570 -0.256 0.000 3.883 112 I HA 0.376 4.551 4.170 0.008 0.000 0.326 112 I C -0.134 175.734 176.117 -0.415 0.000 1.283 112 I CA -0.536 60.488 61.300 -0.460 0.000 1.161 112 I CB -0.020 37.744 38.000 -0.392 0.000 1.012 112 I HN 0.386 nan 8.210 nan 0.000 0.421 113 I N 3.669 124.057 120.570 -0.304 0.000 2.618 113 I HA 0.119 4.293 4.170 0.008 0.000 0.284 113 I C 1.532 177.523 176.117 -0.211 0.000 1.146 113 I CA 1.263 62.419 61.300 -0.241 0.000 1.425 113 I CB -0.083 37.823 38.000 -0.157 0.000 1.383 113 I HN 0.609 nan 8.210 nan 0.000 0.562 114 G N 6.115 114.807 108.800 -0.179 0.000 2.159 114 G HA2 -0.251 3.714 3.960 0.008 0.000 0.256 114 G HA3 -0.251 3.714 3.960 0.008 0.000 0.256 114 G C 0.599 175.410 174.900 -0.148 0.000 0.977 114 G CA -0.105 44.916 45.100 -0.131 0.000 0.652 114 G HN 0.597 nan 8.290 nan 0.000 0.531 115 R N -0.710 119.655 120.500 -0.225 0.000 2.867 115 R HA 0.720 5.065 4.340 0.008 0.000 0.227 115 R C -0.451 175.756 176.300 -0.155 0.000 1.372 115 R CA -0.308 55.653 56.100 -0.232 0.000 1.083 115 R CB 0.635 30.675 30.300 -0.433 0.000 1.596 115 R HN 0.124 nan 8.270 nan 0.000 0.522 116 T N 1.508 115.999 114.554 -0.105 0.000 2.829 116 T HA 0.342 4.696 4.350 0.008 0.000 0.280 116 T C -0.976 173.688 174.700 -0.061 0.000 0.999 116 T CA -0.613 61.449 62.100 -0.063 0.000 0.983 116 T CB 1.291 70.146 68.868 -0.022 0.000 0.968 116 T HN 0.168 nan 8.240 nan 0.000 0.446 117 L N 4.620 125.797 121.223 -0.077 0.000 2.307 117 L HA 0.747 5.092 4.340 0.008 0.000 0.282 117 L C -1.054 175.747 176.870 -0.115 0.000 1.051 117 L CA -0.227 54.550 54.840 -0.107 0.000 0.804 117 L CB 0.965 42.988 42.059 -0.061 0.000 1.197 117 L HN 0.439 nan 8.230 nan 0.000 0.431 118 V N 5.476 125.303 119.914 -0.146 0.000 2.709 118 V HA 0.495 4.620 4.120 0.008 0.000 0.308 118 V C -0.763 175.264 176.094 -0.112 0.000 1.062 118 V CA -0.775 61.411 62.300 -0.190 0.000 0.901 118 V CB 1.992 33.587 31.823 -0.380 0.000 1.003 118 V HN 0.569 nan 8.190 nan 0.000 0.425 119 V N 4.901 124.778 119.914 -0.062 0.000 2.417 119 V HA 0.568 4.693 4.120 0.008 0.000 0.291 119 V C -0.313 175.744 176.094 -0.062 0.000 1.024 119 V CA -0.213 62.135 62.300 0.081 0.000 0.861 119 V CB 1.241 33.145 31.823 0.135 0.000 0.985 119 V HN 0.908 nan 8.190 nan 0.000 0.436 120 H N 3.638 122.764 119.070 0.093 0.000 2.495 120 H HA 0.276 4.837 4.556 0.008 0.000 0.350 120 H C 0.663 176.119 175.328 0.215 0.000 1.202 120 H CA 0.143 56.260 56.048 0.115 0.000 1.322 120 H CB 1.967 31.788 29.762 0.098 0.000 1.544 120 H HN 0.839 nan 8.280 nan 0.000 0.565 121 E N 1.362 121.752 120.200 0.317 0.000 2.051 121 E HA -0.104 4.251 4.350 0.008 0.000 0.192 121 E C -0.289 176.420 176.600 0.183 0.000 0.991 121 E CA 1.183 57.737 56.400 0.257 0.000 0.799 121 E CB 0.366 30.166 29.700 0.166 0.000 0.748 121 E HN 0.432 nan 8.360 nan 0.000 0.449 122 K N -0.421 120.049 120.400 0.118 0.000 2.280 122 K HA 0.554 4.879 4.320 0.008 0.000 0.234 122 K C -0.732 175.853 176.600 -0.024 0.000 1.028 122 K CA -0.583 55.699 56.287 -0.008 0.000 0.882 122 K CB 1.538 34.044 32.500 0.010 0.000 1.194 122 K HN 0.054 nan 8.250 nan 0.000 0.458 123 A N 0.966 123.745 122.820 -0.069 0.000 2.445 123 A HA 0.018 4.343 4.320 0.008 0.000 0.242 123 A C -0.323 177.273 177.584 0.019 0.000 1.075 123 A CA -0.028 51.990 52.037 -0.032 0.000 0.777 123 A CB 0.066 19.040 19.000 -0.044 0.000 1.013 123 A HN 0.680 nan 8.150 nan 0.000 0.493 124 D N 1.001 121.439 120.400 0.063 0.000 2.343 124 D HA 0.111 4.756 4.640 0.008 0.000 0.255 124 D C 0.325 176.666 176.300 0.069 0.000 1.187 124 D CA -0.086 53.980 54.000 0.110 0.000 0.875 124 D CB 0.966 41.907 40.800 0.236 0.000 1.136 124 D HN 0.541 nan 8.370 nan 0.000 0.469 125 D N 3.608 124.037 120.400 0.048 0.000 2.363 125 D HA -0.102 4.543 4.640 0.008 0.000 0.226 125 D C 1.280 177.600 176.300 0.034 0.000 1.020 125 D CA -0.011 54.007 54.000 0.031 0.000 0.892 125 D CB -0.539 40.272 40.800 0.017 0.000 0.900 125 D HN 0.555 nan 8.370 nan 0.000 0.531 126 L N -1.249 120.003 121.223 0.048 0.000 3.839 126 L HA -0.228 4.117 4.340 0.008 0.000 0.416 126 L C 1.386 178.269 176.870 0.022 0.000 1.195 126 L CA 0.247 55.111 54.840 0.041 0.000 0.946 126 L CB -2.316 39.769 42.059 0.043 0.000 1.891 126 L HN 0.392 nan 8.230 nan 0.000 0.963 127 G N -1.524 107.285 108.800 0.015 0.000 2.179 127 G HA2 -0.321 3.643 3.960 0.008 0.000 0.260 127 G HA3 -0.321 3.643 3.960 0.008 0.000 0.260 127 G C 0.318 175.222 174.900 0.006 0.000 0.977 127 G CA 0.638 45.741 45.100 0.006 0.000 0.641 127 G HN 0.313 nan 8.290 nan 0.000 0.533 128 K N 0.535 120.941 120.400 0.010 0.000 3.167 128 K HA 0.526 4.851 4.320 0.008 0.000 0.208 128 K C 1.470 178.075 176.600 0.007 0.000 1.159 128 K CA 0.250 56.541 56.287 0.008 0.000 1.018 128 K CB 0.352 32.858 32.500 0.010 0.000 0.927 128 K HN 0.278 nan 8.250 nan 0.000 0.476 129 G N -0.461 108.342 108.800 0.005 0.000 2.920 129 G HA2 0.208 4.173 3.960 0.008 0.000 0.208 129 G HA3 0.208 4.173 3.960 0.008 0.000 0.208 129 G C 0.960 175.861 174.900 0.002 0.000 1.159 129 G CA 0.236 45.339 45.100 0.004 0.000 0.784 129 G HN 0.520 nan 8.290 nan 0.000 0.535 130 G N -0.806 107.995 108.800 0.002 0.000 2.157 130 G HA2 -0.262 3.702 3.960 0.008 0.000 0.248 130 G HA3 -0.262 3.702 3.960 0.008 0.000 0.248 130 G C 0.038 174.938 174.900 0.000 0.000 0.979 130 G CA 0.487 45.587 45.100 0.001 0.000 0.650 130 G HN 0.856 nan 8.290 nan 0.000 0.529 141 G N 0.422 109.258 108.800 0.061 0.000 2.642 141 G HA2 0.173 4.137 3.960 0.008 0.000 0.231 141 G HA3 0.173 4.137 3.960 0.008 0.000 0.231 141 G C 0.388 175.447 174.900 0.265 0.000 1.338 141 G CA 0.166 45.348 45.100 0.136 0.000 0.883 141 G HN 2.060 nan 8.290 nan 0.000 0.570 142 S N -0.368 115.452 115.700 0.200 0.000 2.589 142 S HA 0.489 4.963 4.470 0.008 0.000 0.265 142 S C 0.546 175.247 174.600 0.168 0.000 1.342 142 S CA 0.426 58.730 58.200 0.173 0.000 1.005 142 S CB 0.794 64.051 63.200 0.095 0.000 0.909 142 S HN 0.816 nan 8.310 nan 0.000 0.555 143 R N 1.792 122.311 120.500 0.032 0.000 2.235 143 R HA 0.290 4.635 4.340 0.008 0.000 0.338 143 R C 0.614 176.861 176.300 -0.088 0.000 1.087 143 R CA -0.280 55.729 56.100 -0.152 0.000 0.948 143 R CB 0.125 30.310 30.300 -0.192 0.000 1.099 143 R HN 0.650 nan 8.270 nan 0.000 0.483 144 L N 1.307 122.487 121.223 -0.073 0.000 2.109 144 L HA 0.083 4.427 4.340 0.008 0.000 0.207 144 L C 0.932 177.767 176.870 -0.060 0.000 1.086 144 L CA 0.792 55.607 54.840 -0.042 0.000 0.760 144 L CB -0.119 41.923 42.059 -0.028 0.000 0.910 144 L HN 0.607 nan 8.230 nan 0.000 0.437 145 A N -1.180 121.590 122.820 -0.083 0.000 2.608 145 A HA 0.602 4.927 4.320 0.008 0.000 0.292 145 A C -1.134 176.399 177.584 -0.084 0.000 1.066 145 A CA -0.522 51.474 52.037 -0.068 0.000 0.676 145 A CB 1.156 20.127 19.000 -0.048 0.000 1.277 145 A HN 0.231 nan 8.150 nan 0.000 0.413 146 c N -1.051 117.507 118.600 -0.069 0.000 3.320 146 c HA 1.059 5.634 4.570 0.008 0.000 0.335 146 c C 0.039 174.102 174.090 -0.045 0.000 1.430 146 c CA -0.171 56.113 56.329 -0.075 0.000 1.271 146 c CB 1.201 43.644 42.510 -0.111 0.000 1.609 146 c HN 2.563 nan 8.230 nan 0.000 0.457 147 G N 0.052 108.828 108.800 -0.041 0.000 2.691 147 G HA2 0.577 4.541 3.960 0.008 0.000 0.298 147 G HA3 0.577 4.541 3.960 0.008 0.000 0.298 147 G C -1.410 173.471 174.900 -0.032 0.000 1.471 147 G CA -0.433 44.651 45.100 -0.027 0.000 0.912 147 G HN 1.273 nan 8.290 nan 0.000 0.553 148 V N 2.075 121.969 119.914 -0.034 0.000 2.740 148 V HA 0.173 4.298 4.120 0.008 0.000 0.303 148 V C 0.757 176.814 176.094 -0.060 0.000 1.054 148 V CA 0.074 62.345 62.300 -0.049 0.000 1.106 148 V CB 1.066 32.866 31.823 -0.039 0.000 0.957 148 V HN 0.537 nan 8.190 nan 0.000 0.486 149 I N 4.354 124.857 120.570 -0.111 0.000 2.337 149 I HA 0.452 4.627 4.170 0.008 0.000 0.291 149 I C 0.891 176.925 176.117 -0.139 0.000 1.046 149 I CA 0.464 61.668 61.300 -0.159 0.000 1.324 149 I CB 0.708 38.499 38.000 -0.347 0.000 1.409 149 I HN 0.740 nan 8.210 nan 0.000 0.494 150 G N 6.541 115.290 108.800 -0.085 0.000 2.473 150 G HA2 0.667 4.632 3.960 0.008 0.000 0.321 150 G HA3 0.667 4.632 3.960 0.008 0.000 0.321 150 G C -0.415 174.455 174.900 -0.050 0.000 1.200 150 G CA -0.832 44.229 45.100 -0.065 0.000 0.963 150 G HN 0.459 nan 8.290 nan 0.000 0.483 151 I N 1.047 121.592 120.570 -0.041 0.000 2.618 151 I HA 0.322 4.496 4.170 0.008 0.000 0.284 151 I C 0.873 176.989 176.117 -0.002 0.000 1.146 151 I CA 0.202 61.489 61.300 -0.021 0.000 1.425 151 I CB 0.968 38.957 38.000 -0.018 0.000 1.383 151 I HN 0.503 nan 8.210 nan 0.000 0.562 152 A N 6.245 129.074 122.820 0.016 0.000 2.386 152 A HA 0.520 4.845 4.320 0.008 0.000 0.308 152 A C -0.481 177.125 177.584 0.036 0.000 1.128 152 A CA -0.603 51.449 52.037 0.025 0.000 0.789 152 A CB 1.589 20.608 19.000 0.030 0.000 1.325 152 A HN 0.721 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481