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 2r1v_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIAAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 S N 1.699 117.395 115.700 -0.007 0.000 2.580 3 S HA 0.431 4.901 4.470 0.001 0.000 0.274 3 S C 0.381 174.980 174.600 -0.003 0.000 1.329 3 S CA -0.416 57.782 58.200 -0.003 0.000 1.036 3 S CB 0.733 63.934 63.200 0.001 0.000 0.919 3 S HN 0.464 nan 8.310 nan 0.000 0.515 4 K N 2.327 122.729 120.400 0.003 0.000 2.168 4 K HA 0.294 4.615 4.320 0.001 0.000 0.258 4 K C 0.292 176.908 176.600 0.026 0.000 1.010 4 K CA -0.277 56.015 56.287 0.009 0.000 0.929 4 K CB 0.506 33.011 32.500 0.008 0.000 0.998 4 K HN 0.702 nan 8.250 nan 0.000 0.479 5 R N -0.507 120.023 120.500 0.049 0.000 2.599 5 R HA 0.767 5.108 4.340 0.001 0.000 0.295 5 R C -1.045 175.381 176.300 0.210 0.000 0.963 5 R CA -1.018 55.154 56.100 0.119 0.000 0.883 5 R CB 1.677 32.023 30.300 0.078 0.000 1.171 5 R HN 0.488 nan 8.270 nan 0.000 0.450 6 A N 3.025 125.965 122.820 0.200 0.000 2.371 6 A HA 0.579 4.899 4.320 0.001 0.000 0.311 6 A C -1.452 176.100 177.584 -0.054 0.000 1.068 6 A CA -0.871 51.222 52.037 0.093 0.000 0.744 6 A CB 1.707 20.715 19.000 0.013 0.000 1.239 6 A HN 0.636 nan 8.150 nan 0.000 0.435 7 L N 3.112 124.158 121.223 -0.294 0.000 2.305 7 L HA 0.676 5.016 4.340 0.001 0.000 0.284 7 L C -1.141 175.575 176.870 -0.257 0.000 1.013 7 L CA -0.245 54.259 54.840 -0.560 0.000 0.819 7 L CB 1.648 43.059 42.059 -1.080 0.000 1.227 7 L HN 0.389 nan 8.230 nan 0.000 0.417 8 V N 6.947 126.756 119.914 -0.176 0.000 2.357 8 V HA 0.412 4.532 4.120 0.001 0.000 0.284 8 V C 0.219 176.263 176.094 -0.084 0.000 1.018 8 V CA -0.456 61.790 62.300 -0.090 0.000 0.841 8 V CB 1.342 33.135 31.823 -0.049 0.000 0.991 8 V HN 0.590 nan 8.190 nan 0.000 0.437 9 I N 6.074 126.605 120.570 -0.065 0.000 2.337 9 I HA 0.278 4.449 4.170 0.001 0.000 0.291 9 I C -0.392 175.709 176.117 -0.027 0.000 1.046 9 I CA -0.315 60.955 61.300 -0.050 0.000 1.324 9 I CB 1.128 39.104 38.000 -0.040 0.000 1.409 9 I HN 0.394 nan 8.210 nan 0.000 0.494 10 L N 7.902 129.109 121.223 -0.026 0.000 2.280 10 L HA 0.770 5.110 4.340 0.001 0.000 0.287 10 L C -0.150 176.712 176.870 -0.014 0.000 1.023 10 L CA 0.027 54.856 54.840 -0.018 0.000 0.819 10 L CB 0.986 43.034 42.059 -0.019 0.000 1.212 10 L HN 0.672 nan 8.230 nan 0.000 0.420 11 A N 4.640 127.454 122.820 -0.011 0.000 2.386 11 A HA 0.554 4.874 4.320 0.001 0.000 0.308 11 A C -0.663 176.915 177.584 -0.009 0.000 1.128 11 A CA -0.880 51.153 52.037 -0.007 0.000 0.789 11 A CB 0.863 19.862 19.000 -0.002 0.000 1.325 11 A HN 0.686 nan 8.150 nan 0.000 0.437 12 K N 0.004 120.400 120.400 -0.008 0.000 2.489 12 K HA 0.320 4.641 4.320 0.001 0.000 0.278 12 K C 1.107 177.700 176.600 -0.012 0.000 1.000 12 K CA 1.498 57.779 56.287 -0.009 0.000 1.012 12 K CB -0.036 32.460 32.500 -0.007 0.000 0.903 12 K HN 1.822 nan 8.250 nan 0.000 0.485 13 G N 1.730 110.520 108.800 -0.016 0.000 2.176 13 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 13 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 13 G C 0.122 175.006 174.900 -0.026 0.000 0.979 13 G CA 0.090 45.178 45.100 -0.021 0.000 0.641 13 G HN 0.929 nan 8.290 nan 0.000 0.530 14 A N 0.032 122.837 122.820 -0.024 0.000 2.445 14 A HA 0.534 4.854 4.320 0.001 0.000 0.242 14 A C 0.676 178.240 177.584 -0.033 0.000 1.075 14 A CA 0.160 52.181 52.037 -0.028 0.000 0.777 14 A CB 0.390 19.377 19.000 -0.023 0.000 1.013 14 A HN 0.297 nan 8.150 nan 0.000 0.493 15 E N 1.475 121.650 120.200 -0.042 0.000 2.166 15 E HA 0.007 4.357 4.350 0.001 0.000 0.279 15 E C 1.100 177.678 176.600 -0.037 0.000 1.095 15 E CA -0.112 56.262 56.400 -0.044 0.000 0.888 15 E CB 0.544 30.209 29.700 -0.058 0.000 1.041 15 E HN 0.730 nan 8.360 nan 0.000 0.414 16 E N 4.972 125.154 120.200 -0.030 0.000 2.160 16 E HA -0.227 4.124 4.350 0.001 0.000 0.195 16 E C 1.411 177.991 176.600 -0.032 0.000 0.991 16 E CA 1.118 57.502 56.400 -0.026 0.000 0.810 16 E CB -0.225 29.464 29.700 -0.019 0.000 0.742 16 E HN 0.557 nan 8.360 nan 0.000 0.466 17 M N 0.677 120.255 119.600 -0.036 0.000 2.200 17 M HA -0.069 4.412 4.480 0.001 0.000 0.265 17 M C 1.938 178.195 176.300 -0.072 0.000 1.066 17 M CA 1.475 56.745 55.300 -0.049 0.000 1.127 17 M CB -0.230 32.349 32.600 -0.035 0.000 1.379 17 M HN 0.039 nan 8.290 nan 0.000 0.420 18 E N -0.470 119.692 120.200 -0.062 0.000 2.418 18 E HA -0.080 4.271 4.350 0.001 0.000 0.197 18 E C 1.579 178.161 176.600 -0.030 0.000 1.026 18 E CA 0.976 57.336 56.400 -0.067 0.000 0.862 18 E CB 0.028 29.672 29.700 -0.092 0.000 0.799 18 E HN 0.471 nan 8.360 nan 0.000 0.518 19 T N -0.188 114.348 114.554 -0.030 0.000 2.988 19 T HA -0.019 4.331 4.350 0.001 0.000 0.240 19 T C 2.079 176.765 174.700 -0.022 0.000 1.014 19 T CA 0.311 62.403 62.100 -0.014 0.000 1.155 19 T CB -0.008 68.849 68.868 -0.018 0.000 0.872 19 T HN -0.049 nan 8.240 nan 0.000 0.440 20 V N 1.883 121.774 119.914 -0.037 0.000 2.427 20 V HA -0.092 4.029 4.120 0.001 0.000 0.248 20 V C 2.396 178.446 176.094 -0.074 0.000 1.051 20 V CA 1.376 63.651 62.300 -0.043 0.000 1.048 20 V CB -0.672 31.130 31.823 -0.034 0.000 0.666 20 V HN 0.442 nan 8.190 nan 0.000 0.456 21 I N 0.029 120.518 120.570 -0.135 0.000 2.179 21 I HA -0.163 4.007 4.170 0.001 0.000 0.242 21 I C -0.170 175.847 176.117 -0.166 0.000 1.088 21 I CA 1.779 62.922 61.300 -0.263 0.000 1.357 21 I CB -1.388 36.300 38.000 -0.521 0.000 1.051 21 I HN 0.365 nan 8.210 nan 0.000 0.409 22 P HA -0.084 nan 4.420 nan 0.000 0.217 22 P C 1.989 179.267 177.300 -0.037 0.000 1.151 22 P CA 1.015 64.096 63.100 -0.031 0.000 0.828 22 P CB 0.101 31.841 31.700 0.067 0.000 0.788 23 V N 0.536 120.434 119.914 -0.027 0.000 2.295 23 V HA -0.256 3.864 4.120 0.001 0.000 0.246 23 V C 2.281 178.366 176.094 -0.015 0.000 1.049 23 V CA 2.258 64.546 62.300 -0.020 0.000 1.024 23 V CB -1.119 30.694 31.823 -0.016 0.000 0.648 23 V HN 0.188 nan 8.190 nan 0.000 0.447 24 D N 0.115 120.504 120.400 -0.018 0.000 2.084 24 D HA -0.142 4.499 4.640 0.001 0.000 0.194 24 D C 2.130 178.437 176.300 0.012 0.000 0.990 24 D CA 1.695 55.695 54.000 0.001 0.000 0.826 24 D CB -0.073 40.729 40.800 0.004 0.000 0.971 24 D HN 0.258 nan 8.370 nan 0.000 0.453 25 V N 1.023 120.941 119.914 0.006 0.000 2.343 25 V HA -0.244 3.876 4.120 0.001 0.000 0.247 25 V C 2.734 178.833 176.094 0.009 0.000 1.051 25 V CA 1.504 63.821 62.300 0.029 0.000 1.036 25 V CB -0.430 31.413 31.823 0.034 0.000 0.654 25 V HN 0.279 nan 8.190 nan 0.000 0.451 26 M N -0.986 118.606 119.600 -0.013 0.000 2.175 26 M HA -0.139 4.341 4.480 0.001 0.000 0.264 26 M C 2.423 178.722 176.300 -0.003 0.000 1.063 26 M CA 1.662 56.952 55.300 -0.017 0.000 1.119 26 M CB -0.418 32.163 32.600 -0.031 0.000 1.377 26 M HN 0.210 nan 8.290 nan 0.000 0.415 27 R N -0.195 120.306 120.500 0.003 0.000 2.115 27 R HA -0.054 4.287 4.340 0.001 0.000 0.230 27 R C 2.175 178.483 176.300 0.012 0.000 1.111 27 R CA 1.014 57.119 56.100 0.009 0.000 0.976 27 R CB -0.186 30.120 30.300 0.010 0.000 0.870 27 R HN 0.365 nan 8.270 nan 0.000 0.445 28 R N 0.149 120.659 120.500 0.017 0.000 2.152 28 R HA -0.036 4.304 4.340 0.001 0.000 0.232 28 R C 1.827 178.137 176.300 0.016 0.000 1.117 28 R CA 1.211 57.324 56.100 0.021 0.000 0.981 28 R CB -0.075 30.245 30.300 0.034 0.000 0.870 28 R HN 0.145 nan 8.270 nan 0.000 0.451 29 A N -0.042 122.785 122.820 0.012 0.000 2.238 29 A HA 0.227 4.547 4.320 0.001 0.000 0.208 29 A C 1.312 178.899 177.584 0.005 0.000 1.177 29 A CA 0.658 52.699 52.037 0.007 0.000 0.804 29 A CB -0.081 18.919 19.000 0.000 0.000 0.823 29 A HN 0.421 nan 8.150 nan 0.000 0.482 30 G N -0.794 108.010 108.800 0.007 0.000 2.136 30 G HA2 -0.227 3.733 3.960 0.001 0.000 0.242 30 G HA3 -0.227 3.733 3.960 0.001 0.000 0.242 30 G C 0.085 174.989 174.900 0.007 0.000 0.989 30 G CA 0.312 45.416 45.100 0.007 0.000 0.682 30 G HN 0.472 nan 8.290 nan 0.000 0.522 31 I N 0.430 121.005 120.570 0.007 0.000 2.428 31 I HA 0.267 4.438 4.170 0.001 0.000 0.289 31 I C 0.708 176.837 176.117 0.019 0.000 1.019 31 I CA -0.697 60.609 61.300 0.011 0.000 1.351 31 I CB 1.155 39.158 38.000 0.005 0.000 1.412 31 I HN -0.184 nan 8.210 nan 0.000 0.513 32 K N 6.266 126.684 120.400 0.030 0.000 2.250 32 K HA 0.283 4.604 4.320 0.001 0.000 0.285 32 K C -1.107 175.531 176.600 0.064 0.000 1.097 32 K CA -0.240 56.071 56.287 0.041 0.000 0.913 32 K CB 0.440 32.964 32.500 0.041 0.000 1.179 32 K HN 0.318 nan 8.250 nan 0.000 0.462 33 V N 3.562 123.503 119.914 0.044 0.000 2.427 33 V HA 0.291 4.412 4.120 0.001 0.000 0.286 33 V C 0.274 176.389 176.094 0.035 0.000 1.034 33 V CA -0.624 61.697 62.300 0.035 0.000 0.893 33 V CB 1.716 33.544 31.823 0.008 0.000 0.982 33 V HN 0.598 nan 8.190 nan 0.000 0.452 34 T N 4.234 118.801 114.554 0.021 0.000 2.809 34 T HA 0.376 4.726 4.350 0.001 0.000 0.296 34 T C -0.234 174.435 174.700 -0.050 0.000 1.015 34 T CA -0.295 61.809 62.100 0.008 0.000 0.954 34 T CB 1.266 70.169 68.868 0.058 0.000 0.950 34 T HN 0.350 nan 8.240 nan 0.000 0.450 35 V N 3.674 123.571 119.914 -0.029 0.000 2.372 35 V HA 0.544 4.664 4.120 0.001 0.000 0.261 35 V C 0.540 176.612 176.094 -0.036 0.000 1.055 35 V CA -0.668 61.610 62.300 -0.036 0.000 0.930 35 V CB 0.201 32.012 31.823 -0.020 0.000 1.031 35 V HN 1.015 nan 8.190 nan 0.000 0.479 36 A N 4.342 127.129 122.820 -0.056 0.000 2.276 36 A HA 0.742 5.063 4.320 0.001 0.000 0.316 36 A C 0.624 178.188 177.584 -0.034 0.000 1.229 36 A CA -0.177 51.833 52.037 -0.046 0.000 0.851 36 A CB 0.891 19.848 19.000 -0.072 0.000 1.165 36 A HN 0.906 nan 8.150 nan 0.000 0.513 37 G N 1.341 110.129 108.800 -0.020 0.000 2.349 37 G HA2 0.402 4.362 3.960 0.001 0.000 0.281 37 G HA3 0.402 4.362 3.960 0.001 0.000 0.281 37 G C 0.698 175.590 174.900 -0.013 0.000 1.182 37 G CA -0.311 44.780 45.100 -0.015 0.000 0.899 37 G HN 0.843 nan 8.290 nan 0.000 0.455 38 L N 3.633 124.848 121.223 -0.012 0.000 2.012 38 L HA -0.064 4.276 4.340 0.001 0.000 0.210 38 L C 2.778 179.646 176.870 -0.004 0.000 1.073 38 L CA 2.828 57.663 54.840 -0.008 0.000 0.748 38 L CB -0.321 41.736 42.059 -0.003 0.000 0.891 38 L HN 0.534 nan 8.230 nan 0.000 0.431 39 A N -1.760 121.058 122.820 -0.003 0.000 2.067 39 A HA 0.481 4.801 4.320 0.001 0.000 0.217 39 A C 1.251 178.835 177.584 -0.001 0.000 1.156 39 A CA 0.978 53.014 52.037 -0.001 0.000 0.683 39 A CB -0.624 18.375 19.000 -0.001 0.000 0.808 39 A HN 0.673 nan 8.150 nan 0.000 0.455 40 G N -1.399 107.399 108.800 -0.003 0.000 2.373 40 G HA2 0.127 4.088 3.960 0.001 0.000 0.250 40 G HA3 0.127 4.088 3.960 0.001 0.000 0.250 40 G C 0.004 174.903 174.900 -0.002 0.000 1.304 40 G CA -0.049 45.051 45.100 -0.001 0.000 0.948 40 G HN 0.008 nan 8.290 nan 0.000 0.474 41 K N 0.212 120.612 120.400 -0.000 0.000 2.361 41 K HA 0.152 4.473 4.320 0.001 0.000 0.196 41 K C -0.085 176.515 176.600 -0.000 0.000 1.039 41 K CA 0.191 56.478 56.287 0.000 0.000 1.001 41 K CB 0.055 32.556 32.500 0.002 0.000 0.795 41 K HN 0.358 nan 8.250 nan 0.000 0.495 42 D N 2.531 122.930 120.400 -0.001 0.000 2.378 42 D HA 0.039 4.680 4.640 0.001 0.000 0.238 42 D C -2.185 174.114 176.300 -0.002 0.000 1.180 42 D CA -1.493 52.507 54.000 -0.001 0.000 0.895 42 D CB 0.219 41.019 40.800 -0.001 0.000 1.192 42 D HN 0.018 nan 8.370 nan 0.000 0.438 43 P HA 0.003 nan 4.420 nan 0.000 0.267 43 P C -0.633 176.665 177.300 -0.004 0.000 1.200 43 P CA -0.187 62.911 63.100 -0.003 0.000 0.772 43 P CB 0.617 32.316 31.700 -0.002 0.000 0.855 44 V N 3.278 123.189 119.914 -0.005 0.000 2.459 44 V HA 0.234 4.354 4.120 0.001 0.000 0.295 44 V C 0.566 176.655 176.094 -0.007 0.000 1.029 44 V CA -0.518 61.778 62.300 -0.007 0.000 0.874 44 V CB 1.226 33.044 31.823 -0.008 0.000 0.985 44 V HN 0.548 nan 8.190 nan 0.000 0.438 45 Q N 3.291 123.086 119.800 -0.007 0.000 2.361 45 Q HA 0.280 4.620 4.340 0.001 0.000 0.250 45 Q C -0.422 175.571 176.000 -0.011 0.000 1.023 45 Q CA -0.424 55.374 55.803 -0.008 0.000 0.915 45 Q CB 0.710 29.444 28.738 -0.007 0.000 1.238 45 Q HN 0.897 nan 8.270 nan 0.000 0.451 46 C N 1.540 120.833 119.300 -0.012 0.000 2.553 46 C HA 0.067 4.527 4.460 0.001 0.000 0.345 46 C C 2.303 177.282 174.990 -0.017 0.000 1.369 46 C CA 0.098 59.107 59.018 -0.016 0.000 2.447 46 C CB 0.745 28.475 27.740 -0.016 0.000 2.358 46 C HN 1.078 nan 8.230 nan 0.000 0.676 47 S N 0.742 116.428 115.700 -0.022 0.000 2.387 47 S HA -0.191 4.279 4.470 0.001 0.000 0.230 47 S C 1.155 175.742 174.600 -0.021 0.000 1.035 47 S CA 1.496 59.681 58.200 -0.025 0.000 1.014 47 S CB -0.283 62.896 63.200 -0.035 0.000 0.836 47 S HN 0.743 nan 8.310 nan 0.000 0.466 48 R N 0.976 121.465 120.500 -0.018 0.000 2.831 48 R HA 0.329 4.669 4.340 0.001 0.000 0.337 48 R C -0.403 175.891 176.300 -0.010 0.000 1.200 48 R CA 0.183 56.275 56.100 -0.014 0.000 1.088 48 R CB -0.538 29.755 30.300 -0.012 0.000 1.397 48 R HN 0.220 nan 8.270 nan 0.000 0.581 49 D N -1.674 118.720 120.400 -0.010 0.000 3.059 49 D HA -0.163 4.477 4.640 0.001 0.000 0.213 49 D C -0.557 175.739 176.300 -0.006 0.000 1.144 49 D CA 0.911 54.906 54.000 -0.008 0.000 0.975 49 D CB -1.114 39.682 40.800 -0.006 0.000 1.125 49 D HN 0.070 nan 8.370 nan 0.000 0.412 50 V N 0.940 120.850 119.914 -0.007 0.000 2.572 50 V HA 0.173 4.293 4.120 0.001 0.000 0.291 50 V C 0.922 177.012 176.094 -0.006 0.000 1.039 50 V CA -0.322 61.975 62.300 -0.006 0.000 1.055 50 V CB 1.737 33.556 31.823 -0.006 0.000 0.969 50 V HN -0.058 nan 8.190 nan 0.000 0.482 51 V N 7.378 127.289 119.914 -0.004 0.000 2.350 51 V HA 0.441 4.562 4.120 0.001 0.000 0.276 51 V C 0.016 176.108 176.094 -0.004 0.000 1.028 51 V CA -0.229 62.068 62.300 -0.004 0.000 0.860 51 V CB 1.158 32.979 31.823 -0.003 0.000 0.990 51 V HN 0.619 nan 8.190 nan 0.000 0.453 52 I N 4.279 124.846 120.570 -0.005 0.000 2.433 52 I HA 0.368 4.539 4.170 0.001 0.000 0.292 52 I C -0.193 175.921 176.117 -0.005 0.000 1.001 52 I CA -0.316 60.981 61.300 -0.005 0.000 1.119 52 I CB 1.810 39.805 38.000 -0.008 0.000 1.289 52 I HN 0.577 nan 8.210 nan 0.000 0.438 53 C N 9.144 128.442 119.300 -0.003 0.000 2.265 53 C HA 0.497 4.958 4.460 0.001 0.000 0.332 53 C C -1.677 173.311 174.990 -0.003 0.000 1.248 53 C CA -1.561 57.455 59.018 -0.003 0.000 1.727 53 C CB 0.029 27.768 27.740 -0.001 0.000 2.348 53 C HN 0.552 nan 8.230 nan 0.000 0.519 54 P HA 0.166 nan 4.420 nan 0.000 0.272 54 P C 0.155 177.454 177.300 -0.002 0.000 1.230 54 P CA 0.272 63.369 63.100 -0.006 0.000 0.788 54 P CB 0.850 32.544 31.700 -0.009 0.000 0.949 55 D N -0.317 120.082 120.400 -0.001 0.000 2.224 55 D HA 0.137 4.778 4.640 0.001 0.000 0.205 55 D C 0.851 177.156 176.300 0.008 0.000 0.965 55 D CA 1.208 55.211 54.000 0.006 0.000 0.852 55 D CB 0.228 41.034 40.800 0.010 0.000 0.947 55 D HN 0.559 nan 8.370 nan 0.000 0.494 56 A N -0.281 122.542 122.820 0.005 0.000 2.515 56 A HA 0.466 4.786 4.320 0.001 0.000 0.292 56 A C -0.691 176.894 177.584 0.002 0.000 1.065 56 A CA -0.469 51.573 52.037 0.008 0.000 0.641 56 A CB 0.580 19.592 19.000 0.019 0.000 1.306 56 A HN 0.021 nan 8.150 nan 0.000 0.441 57 S N -0.397 115.306 115.700 0.005 0.000 2.617 57 S HA 0.435 4.905 4.470 0.001 0.000 0.269 57 S C 0.956 175.556 174.600 -0.000 0.000 1.292 57 S CA 0.108 58.308 58.200 0.001 0.000 1.010 57 S CB 0.956 64.157 63.200 0.003 0.000 0.944 57 S HN 1.774 nan 8.310 nan 0.000 0.536 58 L N 1.097 122.315 121.223 -0.008 0.000 2.093 58 L HA 0.008 4.348 4.340 0.001 0.000 0.208 58 L C 2.511 179.383 176.870 0.003 0.000 1.085 58 L CA 2.061 56.893 54.840 -0.013 0.000 0.755 58 L CB -1.073 40.974 42.059 -0.021 0.000 0.904 58 L HN 1.026 nan 8.230 nan 0.000 0.435 59 E N -0.801 119.401 120.200 0.004 0.000 2.085 59 E HA -0.256 4.094 4.350 0.001 0.000 0.194 59 E C 1.515 178.126 176.600 0.019 0.000 0.994 59 E CA 1.688 58.094 56.400 0.009 0.000 0.801 59 E CB -0.003 29.701 29.700 0.006 0.000 0.743 59 E HN 0.579 nan 8.360 nan 0.000 0.453 60 D N -0.282 120.131 120.400 0.021 0.000 2.162 60 D HA -0.048 4.592 4.640 0.001 0.000 0.203 60 D C 1.819 178.151 176.300 0.053 0.000 0.967 60 D CA 1.074 55.091 54.000 0.029 0.000 0.840 60 D CB -0.173 40.642 40.800 0.024 0.000 0.972 60 D HN 0.269 nan 8.370 nan 0.000 0.482 61 A N 1.285 124.142 122.820 0.061 0.000 1.933 61 A HA -0.199 4.122 4.320 0.001 0.000 0.218 61 A C 2.074 179.770 177.584 0.187 0.000 1.175 61 A CA 1.503 53.612 52.037 0.120 0.000 0.628 61 A CB -0.474 18.557 19.000 0.052 0.000 0.814 61 A HN 0.131 nan 8.150 nan 0.000 0.444 62 K N -0.031 120.436 120.400 0.111 0.000 2.209 62 K HA -0.158 4.162 4.320 0.001 0.000 0.204 62 K C 2.006 178.667 176.600 0.101 0.000 1.048 62 K CA 1.673 58.032 56.287 0.120 0.000 0.940 62 K CB -0.133 32.398 32.500 0.053 0.000 0.729 62 K HN 0.475 nan 8.250 nan 0.000 0.451 63 K N 0.303 120.745 120.400 0.070 0.000 2.296 63 K HA -0.058 4.262 4.320 0.001 0.000 0.200 63 K C 0.460 177.071 176.600 0.019 0.000 1.048 63 K CA 0.861 57.169 56.287 0.035 0.000 0.966 63 K CB 0.369 32.883 32.500 0.024 0.000 0.754 63 K HN 0.071 nan 8.250 nan 0.000 0.466 64 E N 0.690 120.914 120.200 0.039 0.000 2.419 64 E HA 0.085 4.436 4.350 0.001 0.000 0.190 64 E C 0.497 176.971 176.600 -0.211 0.000 1.040 64 E CA -0.051 56.328 56.400 -0.036 0.000 0.900 64 E CB 0.592 30.300 29.700 0.013 0.000 1.054 64 E HN 0.353 nan 8.360 nan 0.000 0.462 65 G N 2.815 111.524 108.800 -0.151 0.000 2.611 65 G HA2 0.284 4.244 3.960 0.001 0.000 0.273 65 G HA3 0.284 4.244 3.960 0.001 0.000 0.273 65 G C -1.912 172.831 174.900 -0.261 0.000 1.305 65 G CA -0.658 44.250 45.100 -0.320 0.000 1.010 65 G HN 0.034 nan 8.290 nan 0.000 0.509 66 P HA 0.390 nan 4.420 nan 0.000 0.281 66 P C -1.608 175.493 177.300 -0.332 0.000 1.264 66 P CA -0.436 62.559 63.100 -0.174 0.000 0.824 66 P CB 1.115 32.779 31.700 -0.059 0.000 1.092 67 Y N -0.822 119.473 120.300 -0.009 0.000 2.487 67 Y HA 0.193 4.743 4.550 0.000 0.000 0.337 67 Y C 1.702 177.596 175.900 -0.010 0.000 1.076 67 Y CA -0.289 57.805 58.100 -0.009 0.000 1.115 67 Y CB 1.093 39.548 38.460 -0.009 0.000 1.235 67 Y HN 0.305 nan 8.280 nan 0.000 0.468 68 D N 0.643 121.122 120.400 0.132 0.000 2.312 68 D HA -0.017 4.624 4.640 0.001 0.000 0.211 68 D C -0.391 175.947 176.300 0.063 0.000 0.964 68 D CA 1.150 55.190 54.000 0.067 0.000 0.877 68 D CB 0.763 41.586 40.800 0.038 0.000 0.924 68 D HN 0.184 nan 8.370 nan 0.000 0.515 69 V N 0.519 120.486 119.914 0.088 0.000 3.000 69 V HA 0.224 4.344 4.120 0.001 0.000 0.300 69 V C -1.609 174.501 176.094 0.026 0.000 1.251 69 V CA -0.706 61.618 62.300 0.039 0.000 0.972 69 V CB 2.535 34.354 31.823 -0.007 0.000 1.065 69 V HN -0.275 nan 8.190 nan 0.000 0.431 70 V N 6.630 126.548 119.914 0.008 0.000 2.384 70 V HA 0.579 4.699 4.120 0.001 0.000 0.287 70 V C -0.298 175.794 176.094 -0.005 0.000 1.020 70 V CA -0.524 61.757 62.300 -0.032 0.000 0.850 70 V CB 1.805 33.618 31.823 -0.016 0.000 0.987 70 V HN 0.672 nan 8.190 nan 0.000 0.436 71 V N 6.645 126.550 119.914 -0.015 0.000 2.398 71 V HA 0.488 4.608 4.120 0.001 0.000 0.286 71 V C -0.230 175.899 176.094 0.058 0.000 1.026 71 V CA -0.513 61.818 62.300 0.052 0.000 0.868 71 V CB 1.673 33.523 31.823 0.044 0.000 0.982 71 V HN 0.637 nan 8.190 nan 0.000 0.443 72 L N 7.208 128.491 121.223 0.099 0.000 2.295 72 L HA 0.474 4.814 4.340 0.001 0.000 0.281 72 L C -2.523 174.368 176.870 0.035 0.000 1.018 72 L CA -1.647 53.226 54.840 0.054 0.000 0.841 72 L CB 1.769 43.856 42.059 0.048 0.000 1.218 72 L HN 0.404 nan 8.230 nan 0.000 0.424 73 P HA 0.156 nan 4.420 nan 0.000 0.273 73 P C 0.194 177.461 177.300 -0.055 0.000 1.250 73 P CA -0.178 62.908 63.100 -0.024 0.000 0.793 73 P CB 0.871 32.562 31.700 -0.015 0.000 1.011 74 G N -0.825 107.923 108.800 -0.086 0.000 2.630 74 G HA2 0.551 4.512 3.960 0.001 0.000 0.223 74 G HA3 0.551 4.512 3.960 0.001 0.000 0.223 74 G C -0.189 174.672 174.900 -0.066 0.000 1.434 74 G CA -0.499 44.551 45.100 -0.083 0.000 1.057 74 G HN 0.823 nan 8.290 nan 0.000 0.570 75 G N -1.414 107.340 108.800 -0.078 0.000 3.434 75 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 75 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 75 G C 0.430 175.290 174.900 -0.066 0.000 1.099 75 G CA 0.319 45.375 45.100 -0.074 0.000 0.931 75 G HN 0.703 nan 8.290 nan 0.000 0.520 76 N N 0.420 119.074 118.700 -0.077 0.000 2.021 76 N HA -0.201 4.540 4.740 0.001 0.000 0.198 76 N C 2.346 177.832 175.510 -0.041 0.000 1.041 76 N CA 1.733 54.746 53.050 -0.061 0.000 0.862 76 N CB -0.105 38.343 38.487 -0.066 0.000 1.048 76 N HN 0.452 nan 8.380 nan 0.000 0.427 77 L N 0.450 121.650 121.223 -0.037 0.000 2.141 77 L HA -0.024 4.317 4.340 0.001 0.000 0.209 77 L C 2.519 179.376 176.870 -0.020 0.000 1.094 77 L CA 1.324 56.148 54.840 -0.025 0.000 0.763 77 L CB -1.004 41.041 42.059 -0.023 0.000 0.908 77 L HN 0.215 nan 8.230 nan 0.000 0.437 78 G N -0.975 107.810 108.800 -0.025 0.000 2.404 78 G HA2 -0.205 3.755 3.960 0.001 0.000 0.215 78 G HA3 -0.205 3.755 3.960 0.001 0.000 0.215 78 G C 1.723 176.616 174.900 -0.013 0.000 1.174 78 G CA 0.744 45.833 45.100 -0.018 0.000 0.780 78 G HN 0.466 nan 8.290 nan 0.000 0.537 79 A N 0.113 122.921 122.820 -0.020 0.000 1.972 79 A HA -0.058 4.263 4.320 0.001 0.000 0.219 79 A C 2.290 179.869 177.584 -0.009 0.000 1.169 79 A CA 2.221 54.249 52.037 -0.014 0.000 0.635 79 A CB -0.387 18.598 19.000 -0.025 0.000 0.810 79 A HN 0.419 nan 8.150 nan 0.000 0.446 80 Q N 0.664 120.456 119.800 -0.013 0.000 2.084 80 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 80 Q C 1.771 177.772 176.000 0.002 0.000 0.978 80 Q CA 2.099 57.895 55.803 -0.010 0.000 0.844 80 Q CB -0.355 28.376 28.738 -0.012 0.000 0.898 80 Q HN 0.651 nan 8.270 nan 0.000 0.426 81 N N -0.282 118.421 118.700 0.006 0.000 2.166 81 N HA -0.104 4.636 4.740 0.001 0.000 0.186 81 N C 1.703 177.236 175.510 0.038 0.000 1.019 81 N CA 1.219 54.279 53.050 0.017 0.000 0.856 81 N CB -0.177 38.315 38.487 0.009 0.000 0.993 81 N HN 0.313 nan 8.380 nan 0.000 0.426 82 L N 0.505 121.753 121.223 0.042 0.000 2.093 82 L HA -0.074 4.267 4.340 0.001 0.000 0.208 82 L C 2.179 179.148 176.870 0.165 0.000 1.085 82 L CA 0.794 55.685 54.840 0.085 0.000 0.755 82 L CB -0.363 41.737 42.059 0.067 0.000 0.904 82 L HN 0.052 nan 8.230 nan 0.000 0.435 83 S N -0.446 115.288 115.700 0.056 0.000 2.423 83 S HA -0.155 4.316 4.470 0.001 0.000 0.231 83 S C 1.675 176.262 174.600 -0.022 0.000 1.014 83 S CA 1.111 59.261 58.200 -0.082 0.000 0.965 83 S CB -0.141 62.996 63.200 -0.105 0.000 0.785 83 S HN 0.473 nan 8.310 nan 0.000 0.495 84 E N 0.810 121.045 120.200 0.058 0.000 2.447 84 E HA 0.118 4.468 4.350 0.001 0.000 0.195 84 E C 0.440 177.108 176.600 0.114 0.000 1.028 84 E CA -0.154 56.288 56.400 0.071 0.000 0.876 84 E CB 0.269 29.991 29.700 0.036 0.000 0.885 84 E HN 0.181 nan 8.360 nan 0.000 0.500 85 S N 0.250 116.037 115.700 0.146 0.000 2.481 85 S HA 0.287 4.758 4.470 0.001 0.000 0.276 85 S C 0.978 175.613 174.600 0.058 0.000 1.247 85 S CA -0.106 58.147 58.200 0.089 0.000 1.053 85 S CB 1.218 64.452 63.200 0.057 0.000 0.925 85 S HN 0.249 nan 8.310 nan 0.000 0.491 86 A N 5.254 128.086 122.820 0.021 0.000 1.968 86 A HA 0.212 4.532 4.320 0.001 0.000 0.217 86 A C 2.289 179.826 177.584 -0.078 0.000 1.169 86 A CA 1.387 53.411 52.037 -0.022 0.000 0.638 86 A CB -1.045 17.953 19.000 -0.003 0.000 0.812 86 A HN 1.128 nan 8.150 nan 0.000 0.446 87 A N -0.414 122.372 122.820 -0.056 0.000 1.898 87 A HA 0.017 4.338 4.320 0.001 0.000 0.216 87 A C 2.183 179.704 177.584 -0.105 0.000 1.181 87 A CA 1.710 53.711 52.037 -0.061 0.000 0.620 87 A CB -0.829 18.152 19.000 -0.033 0.000 0.819 87 A HN 0.352 nan 8.150 nan 0.000 0.442 88 V N 0.340 120.177 119.914 -0.130 0.000 2.358 88 V HA -0.264 3.856 4.120 0.001 0.000 0.246 88 V C 2.515 178.372 176.094 -0.395 0.000 1.047 88 V CA 2.315 64.509 62.300 -0.177 0.000 1.035 88 V CB -0.668 31.113 31.823 -0.070 0.000 0.658 88 V HN 0.679 nan 8.190 nan 0.000 0.452 89 K N 0.207 120.179 120.400 -0.713 0.000 2.032 89 K HA -0.293 4.028 4.320 0.001 0.000 0.209 89 K C 2.255 178.674 176.600 -0.301 0.000 1.048 89 K CA 2.280 58.084 56.287 -0.804 0.000 0.927 89 K CB -0.176 32.013 32.500 -0.520 0.000 0.712 89 K HN 0.592 nan 8.250 nan 0.000 0.441 90 E N 0.468 120.554 120.200 -0.190 0.000 2.051 90 E HA -0.185 4.166 4.350 0.001 0.000 0.192 90 E C 2.066 178.621 176.600 -0.076 0.000 0.991 90 E CA 1.311 57.651 56.400 -0.101 0.000 0.799 90 E CB -0.077 29.583 29.700 -0.067 0.000 0.748 90 E HN 0.369 nan 8.360 nan 0.000 0.449 91 I N 0.885 121.408 120.570 -0.078 0.000 2.208 91 I HA -0.307 3.864 4.170 0.001 0.000 0.245 91 I C 2.383 178.481 176.117 -0.031 0.000 1.097 91 I CA 0.974 62.251 61.300 -0.038 0.000 1.363 91 I CB -0.198 37.779 38.000 -0.038 0.000 1.051 91 I HN 0.226 nan 8.210 nan 0.000 0.413 92 L N 0.230 121.418 121.223 -0.058 0.000 2.093 92 L HA -0.182 4.159 4.340 0.001 0.000 0.208 92 L C 2.544 179.404 176.870 -0.016 0.000 1.085 92 L CA 1.347 56.174 54.840 -0.022 0.000 0.755 92 L CB -0.551 41.504 42.059 -0.007 0.000 0.904 92 L HN 0.168 nan 8.230 nan 0.000 0.435 93 K N -0.078 120.298 120.400 -0.041 0.000 2.057 93 K HA -0.228 4.093 4.320 0.001 0.000 0.207 93 K C 2.057 178.646 176.600 -0.019 0.000 1.049 93 K CA 1.428 57.695 56.287 -0.033 0.000 0.931 93 K CB -0.044 32.427 32.500 -0.048 0.000 0.714 93 K HN 0.100 nan 8.250 nan 0.000 0.440 94 E N 1.324 121.514 120.200 -0.016 0.000 2.077 94 E HA -0.237 4.114 4.350 0.001 0.000 0.193 94 E C 2.029 178.634 176.600 0.009 0.000 0.989 94 E CA 1.437 57.835 56.400 -0.003 0.000 0.800 94 E CB -0.019 29.682 29.700 0.002 0.000 0.746 94 E HN 0.139 nan 8.360 nan 0.000 0.452 95 Q N 0.679 120.489 119.800 0.017 0.000 2.084 95 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 95 Q C 2.048 178.062 176.000 0.023 0.000 0.978 95 Q CA 2.168 57.989 55.803 0.029 0.000 0.844 95 Q CB -0.250 28.510 28.738 0.038 0.000 0.898 95 Q HN 0.474 nan 8.270 nan 0.000 0.426 96 E N -0.481 119.729 120.200 0.017 0.000 2.077 96 E HA -0.209 4.141 4.350 0.001 0.000 0.193 96 E C 1.575 178.181 176.600 0.010 0.000 0.989 96 E CA 1.322 57.732 56.400 0.017 0.000 0.800 96 E CB -0.160 29.547 29.700 0.012 0.000 0.746 96 E HN 0.567 nan 8.360 nan 0.000 0.452 97 N N -0.103 118.598 118.700 0.002 0.000 2.120 97 N HA -0.120 4.620 4.740 0.001 0.000 0.188 97 N C 1.701 177.213 175.510 0.003 0.000 1.024 97 N CA 0.763 53.813 53.050 -0.001 0.000 0.852 97 N CB -0.026 38.457 38.487 -0.006 0.000 1.003 97 N HN 0.053 nan 8.380 nan 0.000 0.424 98 R N 1.147 121.650 120.500 0.007 0.000 2.323 98 R HA 0.087 4.427 4.340 0.001 0.000 0.198 98 R C -0.215 176.091 176.300 0.010 0.000 0.988 98 R CA 0.329 56.433 56.100 0.007 0.000 1.041 98 R CB 0.138 30.443 30.300 0.008 0.000 0.926 98 R HN 0.174 nan 8.270 nan 0.000 0.476 99 K N -0.485 119.923 120.400 0.013 0.000 3.162 99 K HA -0.142 4.179 4.320 0.001 0.000 0.268 99 K C -0.027 176.584 176.600 0.019 0.000 1.062 99 K CA 0.442 56.738 56.287 0.016 0.000 0.769 99 K CB -1.658 30.849 32.500 0.013 0.000 1.274 99 K HN 0.417 nan 8.250 nan 0.000 0.478 100 G N 0.462 109.277 108.800 0.024 0.000 2.410 100 G HA2 0.564 4.524 3.960 0.001 0.000 0.330 100 G HA3 0.564 4.524 3.960 0.001 0.000 0.330 100 G C -0.497 174.422 174.900 0.031 0.000 1.142 100 G CA -0.918 44.199 45.100 0.028 0.000 0.902 100 G HN 0.137 nan 8.290 nan 0.000 0.491 101 L N 0.772 122.012 121.223 0.027 0.000 2.456 101 L HA 0.478 4.818 4.340 0.001 0.000 0.272 101 L C -0.204 176.684 176.870 0.030 0.000 1.189 101 L CA 0.199 55.053 54.840 0.023 0.000 0.846 101 L CB 0.335 42.398 42.059 0.006 0.000 1.111 101 L HN 0.339 nan 8.230 nan 0.000 0.475 102 I N 4.905 125.498 120.570 0.039 0.000 2.466 102 I HA 0.593 4.764 4.170 0.001 0.000 0.289 102 I C -0.569 175.590 176.117 0.070 0.000 1.026 102 I CA -0.608 60.722 61.300 0.051 0.000 1.078 102 I CB 1.780 39.817 38.000 0.062 0.000 1.249 102 I HN 0.759 nan 8.210 nan 0.000 0.429 103 A N 5.207 128.082 122.820 0.092 0.000 2.343 103 A HA 0.940 5.260 4.320 0.001 0.000 0.308 103 A C -0.848 176.934 177.584 0.330 0.000 1.092 103 A CA -0.471 51.684 52.037 0.197 0.000 0.751 103 A CB 1.478 20.492 19.000 0.025 0.000 1.203 103 A HN 0.787 nan 8.150 nan 0.000 0.452 104 A N 2.343 125.346 122.820 0.305 0.000 2.422 104 A HA 0.788 5.108 4.320 0.001 0.000 0.302 104 A C -0.936 176.538 177.584 -0.184 0.000 1.041 104 A CA -0.370 51.724 52.037 0.095 0.000 0.708 104 A CB 0.964 19.984 19.000 0.032 0.000 1.257 104 A HN 1.372 nan 8.150 nan 0.000 0.414 105 I N 1.556 121.881 120.570 -0.408 0.000 2.646 105 I HA 0.632 4.802 4.170 0.001 0.000 0.299 105 I C 0.753 176.699 176.117 -0.286 0.000 1.036 105 I CA 0.699 61.633 61.300 -0.610 0.000 1.074 105 I CB 1.922 39.201 38.000 -1.201 0.000 1.258 105 I HN 1.848 nan 8.210 nan 0.000 0.430 106 A N 5.236 127.939 122.820 -0.195 0.000 5.059 106 A HA -0.350 3.970 4.320 0.001 0.000 0.321 106 A C 1.501 179.078 177.584 -0.013 0.000 1.900 106 A CA 1.446 53.457 52.037 -0.043 0.000 0.710 106 A CB -2.260 16.713 19.000 -0.046 0.000 1.348 106 A HN 1.624 nan 8.150 nan 0.000 0.374 107 A N -0.481 122.317 122.820 -0.037 0.000 2.178 107 A HA 0.445 4.766 4.320 0.001 0.000 0.211 107 A C 2.634 180.195 177.584 -0.038 0.000 1.157 107 A CA 1.474 53.493 52.037 -0.029 0.000 0.780 107 A CB -1.233 17.737 19.000 -0.050 0.000 0.828 107 A HN 2.344 nan 8.150 nan 0.000 0.476 108 G N 1.275 110.040 108.800 -0.059 0.000 2.505 108 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 108 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 108 G C -0.307 174.574 174.900 -0.033 0.000 1.145 108 G CA 1.399 46.470 45.100 -0.047 0.000 0.761 108 G HN 0.502 nan 8.290 nan 0.000 0.571 109 P HA -0.074 nan 4.420 nan 0.000 0.221 109 P C 2.158 179.421 177.300 -0.063 0.000 1.145 109 P CA 1.875 64.933 63.100 -0.069 0.000 0.795 109 P CB -0.311 31.322 31.700 -0.111 0.000 0.775 110 T N -3.479 111.055 114.554 -0.034 0.000 2.977 110 T HA -0.049 4.301 4.350 0.001 0.000 0.271 110 T C 1.790 176.485 174.700 -0.008 0.000 1.105 110 T CA 1.045 63.139 62.100 -0.010 0.000 1.116 110 T CB -0.909 67.956 68.868 -0.004 0.000 0.878 110 T HN 0.011 nan 8.240 nan 0.000 0.509 111 A N 1.382 124.197 122.820 -0.010 0.000 2.014 111 A HA 0.286 4.606 4.320 0.001 0.000 0.218 111 A C 2.351 179.948 177.584 0.023 0.000 1.163 111 A CA 0.740 52.764 52.037 -0.023 0.000 0.652 111 A CB -0.665 18.368 19.000 0.055 0.000 0.808 111 A HN 0.555 nan 8.150 nan 0.000 0.449 112 L N -1.001 120.271 121.223 0.081 0.000 2.056 112 L HA -0.146 4.194 4.340 0.001 0.000 0.207 112 L C 2.535 179.577 176.870 0.286 0.000 1.078 112 L CA 1.109 56.051 54.840 0.169 0.000 0.749 112 L CB -0.584 41.550 42.059 0.125 0.000 0.901 112 L HN 0.474 nan 8.230 nan 0.000 0.433 113 L N 0.509 121.911 121.223 0.298 0.000 2.017 113 L HA -0.117 4.224 4.340 0.001 0.000 0.208 113 L C 2.668 179.682 176.870 0.240 0.000 1.073 113 L CA 1.993 57.124 54.840 0.484 0.000 0.745 113 L CB -0.750 41.539 42.059 0.383 0.000 0.894 113 L HN 0.125 nan 8.230 nan 0.000 0.432 114 A N -1.289 121.537 122.820 0.011 0.000 1.940 114 A HA -0.231 4.089 4.320 0.001 0.000 0.219 114 A C 1.768 179.215 177.584 -0.229 0.000 1.176 114 A CA 1.881 53.812 52.037 -0.178 0.000 0.631 114 A CB -0.898 17.863 19.000 -0.398 0.000 0.814 114 A HN 0.723 nan 8.150 nan 0.000 0.446 115 H N -0.419 118.686 119.070 0.057 0.000 2.505 115 H HA 0.219 4.775 4.556 0.001 0.000 0.289 115 H C -0.339 174.933 175.328 -0.092 0.000 1.052 115 H CA 0.336 56.380 56.048 -0.007 0.000 1.156 115 H CB -0.290 29.472 29.762 -0.000 0.000 1.507 115 H HN 0.666 nan 8.280 nan 0.000 0.548 116 E N 0.900 121.057 120.200 -0.071 0.000 2.269 116 E HA -0.169 4.181 4.350 0.001 0.000 0.223 116 E C -0.459 175.809 176.600 -0.554 0.000 1.244 116 E CA 0.157 56.186 56.400 -0.617 0.000 0.713 116 E CB -1.135 28.157 29.700 -0.680 0.000 1.178 116 E HN 0.322 nan 8.360 nan 0.000 0.370 117 I N 0.395 120.904 120.570 -0.102 0.000 2.359 117 I HA 0.225 4.396 4.170 0.001 0.000 0.294 117 I C 1.664 177.911 176.117 0.217 0.000 0.987 117 I CA 0.733 62.052 61.300 0.031 0.000 1.225 117 I CB 0.859 38.933 38.000 0.124 0.000 1.366 117 I HN 0.395 nan 8.210 nan 0.000 0.466 118 G N 5.875 114.760 108.800 0.142 0.000 2.283 118 G HA2 -0.297 3.663 3.960 0.001 0.000 0.280 118 G HA3 -0.297 3.663 3.960 0.001 0.000 0.280 118 G C 0.363 175.493 174.900 0.384 0.000 1.029 118 G CA -0.175 45.075 45.100 0.250 0.000 0.840 118 G HN 0.573 nan 8.290 nan 0.000 0.505 119 F N -0.378 119.555 119.950 -0.029 0.000 2.629 119 F HA 0.258 4.786 4.527 0.001 0.000 0.369 119 F C 1.841 177.579 175.800 -0.103 0.000 1.125 119 F CA 1.116 58.954 58.000 -0.270 0.000 1.330 119 F CB 0.691 39.544 39.000 -0.245 0.000 1.071 119 F HN 0.590 nan 8.300 nan 0.000 0.595 120 G N 1.814 110.624 108.800 0.016 0.000 2.213 120 G HA2 -0.271 3.689 3.960 0.001 0.000 0.236 120 G HA3 -0.271 3.689 3.960 0.001 0.000 0.236 120 G C 0.071 175.050 174.900 0.132 0.000 0.991 120 G CA -0.027 45.113 45.100 0.066 0.000 0.629 120 G HN 0.611 nan 8.290 nan 0.000 0.517 121 S N 0.441 116.284 115.700 0.239 0.000 2.585 121 S HA 0.448 4.919 4.470 0.001 0.000 0.273 121 S C 0.373 175.109 174.600 0.225 0.000 1.339 121 S CA 0.075 58.417 58.200 0.237 0.000 1.028 121 S CB 1.599 64.967 63.200 0.280 0.000 0.906 121 S HN 0.572 nan 8.310 nan 0.000 0.528 122 K N 1.975 122.449 120.400 0.124 0.000 2.258 122 K HA 0.466 4.786 4.320 0.001 0.000 0.284 122 K C -0.527 176.088 176.600 0.024 0.000 1.051 122 K CA -0.449 55.880 56.287 0.071 0.000 0.923 122 K CB 0.280 32.800 32.500 0.033 0.000 1.046 122 K HN 0.485 nan 8.250 nan 0.000 0.474 123 V N -0.353 119.537 119.914 -0.040 0.000 3.181 123 V HA 0.688 4.809 4.120 0.001 0.000 0.308 123 V C -0.779 175.109 176.094 -0.344 0.000 1.214 123 V CA -0.748 61.467 62.300 -0.141 0.000 1.053 123 V CB 1.712 33.427 31.823 -0.180 0.000 1.069 123 V HN 0.785 nan 8.190 nan 0.000 0.441 124 T N 0.665 115.015 114.554 -0.339 0.000 2.887 124 T HA 0.927 5.278 4.350 0.001 0.000 0.292 124 T C -0.388 174.171 174.700 -0.234 0.000 1.087 124 T CA 0.498 62.284 62.100 -0.523 0.000 1.009 124 T CB 1.839 70.488 68.868 -0.364 0.000 1.203 124 T HN 1.905 nan 8.240 nan 0.000 0.518 125 T N -0.696 113.804 114.554 -0.089 0.000 2.665 125 T HA 0.454 4.805 4.350 0.001 0.000 0.303 125 T C -0.791 173.965 174.700 0.093 0.000 1.334 125 T CA -0.733 61.398 62.100 0.052 0.000 1.011 125 T CB 0.550 69.519 68.868 0.167 0.000 1.573 125 T HN 0.816 nan 8.240 nan 0.000 0.492 126 H N 1.150 120.231 119.070 0.018 0.000 2.790 126 H HA 0.326 4.883 4.556 0.001 0.000 0.358 126 H C -1.804 173.561 175.328 0.062 0.000 1.103 126 H CA -0.783 55.275 56.048 0.016 0.000 1.426 126 H CB 1.089 30.842 29.762 -0.015 0.000 1.424 126 H HN 0.285 nan 8.280 nan 0.000 0.599 127 P HA -0.195 nan 4.420 nan 0.000 0.216 127 P C 1.184 178.538 177.300 0.090 0.000 1.150 127 P CA 1.451 64.531 63.100 -0.033 0.000 0.843 127 P CB 0.157 31.778 31.700 -0.132 0.000 0.787 128 L N -2.043 119.369 121.223 0.315 0.000 2.465 128 L HA -0.011 4.330 4.340 0.001 0.000 0.224 128 L C 1.953 178.879 176.870 0.093 0.000 1.145 128 L CA 0.806 55.756 54.840 0.184 0.000 0.834 128 L CB -0.628 41.534 42.059 0.171 0.000 0.944 128 L HN -0.031 nan 8.230 nan 0.000 0.451 129 A N -0.729 122.161 122.820 0.117 0.000 2.390 129 A HA 0.010 4.331 4.320 0.001 0.000 0.232 129 A C 2.173 179.774 177.584 0.027 0.000 1.233 129 A CA -0.083 51.988 52.037 0.058 0.000 0.907 129 A CB -0.012 19.030 19.000 0.070 0.000 0.967 129 A HN 0.223 nan 8.150 nan 0.000 0.512 130 K N 0.701 121.085 120.400 -0.025 0.000 2.009 130 K HA -0.232 4.088 4.320 0.001 0.000 0.210 130 K C 1.027 177.519 176.600 -0.182 0.000 1.049 130 K CA 2.059 58.217 56.287 -0.215 0.000 0.929 130 K CB -0.195 31.969 32.500 -0.560 0.000 0.714 130 K HN 0.302 nan 8.250 nan 0.000 0.440 131 D N 0.617 120.938 120.400 -0.131 0.000 2.123 131 D HA -0.184 4.456 4.640 0.001 0.000 0.196 131 D C 1.803 178.078 176.300 -0.042 0.000 0.992 131 D CA 1.204 55.150 54.000 -0.090 0.000 0.833 131 D CB -0.105 40.656 40.800 -0.065 0.000 0.954 131 D HN 0.309 nan 8.370 nan 0.000 0.455 132 K N -0.202 120.186 120.400 -0.020 0.000 2.026 132 K HA -0.150 4.171 4.320 0.001 0.000 0.208 132 K C 2.055 178.676 176.600 0.035 0.000 1.048 132 K CA 1.006 57.297 56.287 0.007 0.000 0.929 132 K CB -0.112 32.392 32.500 0.007 0.000 0.713 132 K HN -0.034 nan 8.250 nan 0.000 0.439 133 M N 0.254 119.876 119.600 0.037 0.000 2.159 133 M HA -0.073 4.407 4.480 0.001 0.000 0.263 133 M C 1.431 177.816 176.300 0.141 0.000 1.063 133 M CA 1.465 56.810 55.300 0.076 0.000 1.110 133 M CB 0.093 32.733 32.600 0.067 0.000 1.374 133 M HN 0.120 nan 8.290 nan 0.000 0.411 134 M N -0.295 119.345 119.600 0.067 0.000 2.561 134 M HA 0.119 4.599 4.480 0.001 0.000 0.238 134 M C 0.197 176.496 176.300 -0.002 0.000 1.131 134 M CA 0.072 55.402 55.300 0.049 0.000 1.046 134 M CB -1.949 30.631 32.600 -0.033 0.000 1.532 134 M HN 0.349 nan 8.290 nan 0.000 0.497 135 N N 1.025 119.736 118.700 0.020 0.000 2.429 135 N HA 0.179 4.920 4.740 0.001 0.000 0.271 135 N C 1.115 176.606 175.510 -0.031 0.000 1.272 135 N CA 0.879 53.929 53.050 -0.000 0.000 0.921 135 N CB 0.249 38.756 38.487 0.033 0.000 1.128 135 N HN 0.492 nan 8.380 nan 0.000 0.481 136 G N 2.345 111.063 108.800 -0.137 0.000 2.194 136 G HA2 -0.233 3.727 3.960 0.001 0.000 0.236 136 G HA3 -0.233 3.727 3.960 0.001 0.000 0.236 136 G C 0.695 175.221 174.900 -0.623 0.000 0.987 136 G CA -0.066 44.828 45.100 -0.344 0.000 0.635 136 G HN 1.349 nan 8.290 nan 0.000 0.520 137 G N -0.249 108.317 108.800 -0.389 0.000 2.273 137 G HA2 -0.296 3.665 3.960 0.001 0.000 0.280 137 G HA3 -0.296 3.665 3.960 0.001 0.000 0.280 137 G C 0.618 175.244 174.900 -0.456 0.000 1.047 137 G CA 1.211 46.119 45.100 -0.320 0.000 0.869 137 G HN 1.000 nan 8.290 nan 0.000 0.502 138 H N -1.830 116.985 119.070 -0.425 0.000 2.551 138 H HA 0.212 4.768 4.556 0.001 0.000 0.266 138 H C 0.619 175.409 175.328 -0.896 0.000 0.977 138 H CA 1.060 56.571 56.048 -0.896 0.000 1.163 138 H CB 0.311 28.937 29.762 -1.894 0.000 1.381 138 H HN 0.637 nan 8.280 nan 0.000 0.581 139 Y N -0.776 119.464 120.300 -0.101 0.000 2.634 139 Y HA 0.339 4.890 4.550 0.001 0.000 0.340 139 Y C 0.288 176.198 175.900 0.017 0.000 1.058 139 Y CA -1.002 57.097 58.100 -0.002 0.000 1.081 139 Y CB 1.393 39.881 38.460 0.047 0.000 1.295 139 Y HN -0.325 nan 8.280 nan 0.000 0.487 140 T N 1.069 115.757 114.554 0.222 0.000 2.779 140 T HA 0.278 4.629 4.350 0.001 0.000 0.280 140 T C -1.335 173.465 174.700 0.167 0.000 0.987 140 T CA -0.529 61.661 62.100 0.150 0.000 0.966 140 T CB 0.151 69.074 68.868 0.092 0.000 0.933 140 T HN 0.418 nan 8.240 nan 0.000 0.442 141 Y N 2.293 122.618 120.300 0.043 0.000 2.304 141 Y HA 0.478 5.028 4.550 0.001 0.000 0.327 141 Y C 0.633 176.541 175.900 0.013 0.000 1.209 141 Y CA 0.406 58.519 58.100 0.022 0.000 1.299 141 Y CB 0.890 39.355 38.460 0.008 0.000 1.249 141 Y HN 0.594 nan 8.280 nan 0.000 0.519 142 S N 2.884 118.268 115.700 -0.528 0.000 2.549 142 S HA 0.329 4.799 4.470 0.001 0.000 0.280 142 S C -0.424 173.950 174.600 -0.376 0.000 1.109 142 S CA -0.714 57.311 58.200 -0.292 0.000 0.905 142 S CB 1.408 64.484 63.200 -0.207 0.000 1.081 142 S HN 0.828 nan 8.310 nan 0.000 0.477 143 E N 1.714 121.843 120.200 -0.118 0.000 2.463 143 E HA 0.135 4.485 4.350 0.001 0.000 0.193 143 E C -0.216 176.344 176.600 -0.067 0.000 1.041 143 E CA -0.160 56.206 56.400 -0.057 0.000 0.879 143 E CB 0.103 29.819 29.700 0.027 0.000 0.997 143 E HN 0.621 nan 8.360 nan 0.000 0.478 144 N N 1.227 119.877 118.700 -0.084 0.000 2.454 144 N HA 0.011 4.752 4.740 0.001 0.000 0.254 144 N C 0.888 176.366 175.510 -0.053 0.000 1.228 144 N CA -0.106 52.912 53.050 -0.053 0.000 0.900 144 N CB 0.713 39.172 38.487 -0.045 0.000 1.089 144 N HN 0.044 nan 8.380 nan 0.000 0.449 145 R N 0.757 121.243 120.500 -0.024 0.000 2.120 145 R HA -0.038 4.303 4.340 0.001 0.000 0.234 145 R C -0.112 176.190 176.300 0.003 0.000 1.123 145 R CA 0.804 56.896 56.100 -0.012 0.000 0.975 145 R CB 0.094 30.400 30.300 0.010 0.000 0.866 145 R HN 0.302 nan 8.270 nan 0.000 0.446 146 V N 0.704 120.627 119.914 0.016 0.000 2.686 146 V HA 0.213 4.334 4.120 0.001 0.000 0.306 146 V C -1.176 174.930 176.094 0.019 0.000 1.065 146 V CA -0.912 61.418 62.300 0.051 0.000 0.894 146 V CB 2.143 34.021 31.823 0.091 0.000 1.004 146 V HN -0.013 nan 8.190 nan 0.000 0.424 147 E N 3.553 123.762 120.200 0.015 0.000 2.210 147 E HA 0.561 4.911 4.350 0.001 0.000 0.266 147 E C -0.974 175.638 176.600 0.021 0.000 0.883 147 E CA -0.596 55.800 56.400 -0.007 0.000 0.761 147 E CB 1.790 31.455 29.700 -0.059 0.000 1.156 147 E HN 0.589 nan 8.360 nan 0.000 0.412 148 K N 3.667 124.078 120.400 0.020 0.000 2.535 148 K HA 0.315 4.635 4.320 0.001 0.000 0.253 148 K C -1.561 175.055 176.600 0.026 0.000 0.953 148 K CA -0.652 55.652 56.287 0.028 0.000 0.863 148 K CB 0.959 33.473 32.500 0.023 0.000 1.111 148 K HN 0.404 nan 8.250 nan 0.000 0.431 149 D N 3.854 124.276 120.400 0.037 0.000 2.446 149 D HA 0.346 4.987 4.640 0.001 0.000 0.251 149 D C 0.672 177.002 176.300 0.048 0.000 1.137 149 D CA 0.843 54.869 54.000 0.043 0.000 0.890 149 D CB 1.023 41.858 40.800 0.058 0.000 1.071 149 D HN 0.841 nan 8.370 nan 0.000 0.528 150 G N 3.263 112.086 108.800 0.038 0.000 2.596 150 G HA2 -0.311 3.650 3.960 0.001 0.000 0.304 150 G HA3 -0.311 3.650 3.960 0.001 0.000 0.304 150 G C 0.746 175.666 174.900 0.035 0.000 1.189 150 G CA 0.388 45.510 45.100 0.036 0.000 0.986 150 G HN 0.531 nan 8.290 nan 0.000 0.548 151 L N 1.080 122.327 121.223 0.041 0.000 2.685 151 L HA 0.390 4.731 4.340 0.001 0.000 0.233 151 L C 0.146 177.046 176.870 0.050 0.000 1.173 151 L CA -0.199 54.664 54.840 0.039 0.000 0.961 151 L CB 0.091 42.172 42.059 0.036 0.000 1.217 151 L HN 0.236 nan 8.230 nan 0.000 0.478 152 I N 1.469 122.075 120.570 0.061 0.000 2.382 152 I HA 0.280 4.451 4.170 0.001 0.000 0.285 152 I C -0.521 175.635 176.117 0.065 0.000 1.007 152 I CA -0.249 61.095 61.300 0.073 0.000 1.142 152 I CB 1.855 39.914 38.000 0.098 0.000 1.289 152 I HN -0.007 nan 8.210 nan 0.000 0.453 153 L N 7.842 129.112 121.223 0.078 0.000 2.325 153 L HA 0.615 4.955 4.340 0.001 0.000 0.281 153 L C -0.077 176.903 176.870 0.184 0.000 1.004 153 L CA -0.059 54.842 54.840 0.102 0.000 0.823 153 L CB 1.574 43.671 42.059 0.065 0.000 1.236 153 L HN 0.752 nan 8.230 nan 0.000 0.415 154 T N 0.446 115.083 114.554 0.137 0.000 2.916 154 T HA 0.722 5.072 4.350 0.001 0.000 0.292 154 T C -0.560 174.173 174.700 0.055 0.000 1.055 154 T CA -0.711 61.439 62.100 0.084 0.000 1.009 154 T CB 2.009 70.854 68.868 -0.037 0.000 1.118 154 T HN 0.490 nan 8.240 nan 0.000 0.497 155 S N -1.239 114.392 115.700 -0.115 0.000 2.671 155 S HA 0.491 4.962 4.470 0.001 0.000 0.277 155 S C 0.474 174.966 174.600 -0.181 0.000 1.165 155 S CA -0.928 57.186 58.200 -0.142 0.000 0.822 155 S CB 1.710 64.795 63.200 -0.192 0.000 1.150 155 S HN 0.783 nan 8.310 nan 0.000 0.479 156 R N 0.516 120.943 120.500 -0.122 0.000 2.156 156 R HA 0.371 4.711 4.340 0.001 0.000 0.207 156 R C 1.021 177.304 176.300 -0.029 0.000 1.040 156 R CA 0.533 56.582 56.100 -0.085 0.000 1.013 156 R CB 0.095 30.340 30.300 -0.093 0.000 0.931 156 R HN 0.639 nan 8.270 nan 0.000 0.465 157 G N -0.286 108.492 108.800 -0.037 0.000 2.428 157 G HA2 0.141 4.101 3.960 0.001 0.000 0.304 157 G HA3 0.141 4.101 3.960 0.001 0.000 0.304 157 G C -2.564 172.335 174.900 -0.002 0.000 1.303 157 G CA -0.888 44.239 45.100 0.044 0.000 0.825 157 G HN -0.328 nan 8.290 nan 0.000 0.484 158 P HA -0.046 nan 4.420 nan 0.000 0.216 158 P C 1.971 179.293 177.300 0.037 0.000 1.153 158 P CA 2.207 65.312 63.100 0.008 0.000 0.858 158 P CB 0.066 31.780 31.700 0.022 0.000 0.789 159 G N -1.483 107.351 108.800 0.058 0.000 2.559 159 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 159 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 159 G C 1.098 176.056 174.900 0.097 0.000 1.126 159 G CA 1.358 46.509 45.100 0.084 0.000 0.778 159 G HN 0.404 nan 8.290 nan 0.000 0.543 160 T N -3.611 110.981 114.554 0.065 0.000 3.085 160 T HA 0.251 4.601 4.350 0.001 0.000 0.264 160 T C 2.079 176.845 174.700 0.109 0.000 1.019 160 T CA 0.691 62.839 62.100 0.081 0.000 0.910 160 T CB 0.408 69.295 68.868 0.032 0.000 1.059 160 T HN -0.003 nan 8.240 nan 0.000 0.542 161 S N 1.247 116.984 115.700 0.062 0.000 2.383 161 S HA 0.019 4.489 4.470 0.001 0.000 0.229 161 S C 1.226 175.849 174.600 0.039 0.000 1.030 161 S CA 1.195 59.410 58.200 0.025 0.000 1.002 161 S CB -0.529 62.597 63.200 -0.122 0.000 0.829 161 S HN 0.574 nan 8.310 nan 0.000 0.467 162 F N 1.615 121.626 119.950 0.102 0.000 2.146 162 F HA -0.053 4.474 4.527 0.001 0.000 0.298 162 F C 2.474 178.322 175.800 0.080 0.000 1.096 162 F CA 1.063 59.109 58.000 0.077 0.000 1.275 162 F CB -0.369 38.659 39.000 0.047 0.000 1.008 162 F HN 0.192 nan 8.300 nan 0.000 0.480 163 E N -0.336 120.028 120.200 0.272 0.000 2.077 163 E HA -0.246 4.104 4.350 0.001 0.000 0.193 163 E C 1.964 178.670 176.600 0.177 0.000 0.989 163 E CA 1.470 57.978 56.400 0.181 0.000 0.800 163 E CB -0.402 29.385 29.700 0.145 0.000 0.746 163 E HN 0.376 nan 8.360 nan 0.000 0.452 164 F N 1.509 121.478 119.950 0.031 0.000 2.069 164 F HA -0.206 4.321 4.527 0.000 0.000 0.298 164 F C 2.179 177.980 175.800 0.000 0.000 1.113 164 F CA 1.611 59.613 58.000 0.003 0.000 1.214 164 F CB -0.570 38.420 39.000 -0.017 0.000 0.978 164 F HN -0.035 nan 8.300 nan 0.000 0.474 165 A N 0.629 123.428 122.820 -0.036 0.000 1.902 165 A HA -0.133 4.187 4.320 0.001 0.000 0.217 165 A C 2.323 179.843 177.584 -0.107 0.000 1.181 165 A CA 1.816 53.755 52.037 -0.162 0.000 0.623 165 A CB -1.261 17.707 19.000 -0.053 0.000 0.818 165 A HN 0.512 nan 8.150 nan 0.000 0.443 166 L N -0.918 120.303 121.223 -0.004 0.000 2.201 166 L HA -0.153 4.187 4.340 0.001 0.000 0.212 166 L C 2.983 179.835 176.870 -0.030 0.000 1.105 166 L CA 0.796 55.641 54.840 0.008 0.000 0.775 166 L CB -0.420 41.674 42.059 0.059 0.000 0.913 166 L HN 0.454 nan 8.230 nan 0.000 0.440 167 A N 0.198 122.985 122.820 -0.054 0.000 1.929 167 A HA -0.113 4.207 4.320 0.001 0.000 0.216 167 A C 2.187 179.704 177.584 -0.112 0.000 1.176 167 A CA 1.135 53.135 52.037 -0.062 0.000 0.628 167 A CB -0.447 18.529 19.000 -0.040 0.000 0.816 167 A HN 0.331 nan 8.150 nan 0.000 0.444 168 I N -0.546 119.901 120.570 -0.205 0.000 2.252 168 I HA -0.190 3.981 4.170 0.001 0.000 0.245 168 I C 2.320 178.370 176.117 -0.113 0.000 1.102 168 I CA 0.937 62.114 61.300 -0.205 0.000 1.385 168 I CB -0.287 37.524 38.000 -0.316 0.000 1.064 168 I HN 0.136 nan 8.210 nan 0.000 0.414 169 V N 0.841 120.701 119.914 -0.091 0.000 2.332 169 V HA -0.323 3.798 4.120 0.001 0.000 0.248 169 V C 2.507 178.580 176.094 -0.034 0.000 1.055 169 V CA 2.250 64.521 62.300 -0.049 0.000 1.038 169 V CB -0.661 31.145 31.823 -0.028 0.000 0.651 169 V HN 0.510 nan 8.190 nan 0.000 0.450 170 E N 0.243 120.424 120.200 -0.032 0.000 2.077 170 E HA -0.227 4.123 4.350 0.001 0.000 0.193 170 E C 2.207 178.794 176.600 -0.021 0.000 0.989 170 E CA 1.377 57.764 56.400 -0.020 0.000 0.800 170 E CB -0.225 29.466 29.700 -0.015 0.000 0.746 170 E HN 0.565 nan 8.360 nan 0.000 0.452 171 A N 0.245 123.046 122.820 -0.032 0.000 1.972 171 A HA -0.121 4.200 4.320 0.001 0.000 0.219 171 A C 1.953 179.525 177.584 -0.021 0.000 1.169 171 A CA 1.018 53.039 52.037 -0.026 0.000 0.635 171 A CB -0.200 18.779 19.000 -0.035 0.000 0.810 171 A HN 0.271 nan 8.150 nan 0.000 0.446 172 L N -1.166 120.042 121.223 -0.025 0.000 2.221 172 L HA 0.140 4.481 4.340 0.001 0.000 0.202 172 L C 1.633 178.496 176.870 -0.011 0.000 1.074 172 L CA 1.556 56.386 54.840 -0.017 0.000 0.795 172 L CB -0.420 41.628 42.059 -0.019 0.000 0.960 172 L HN 0.409 nan 8.230 nan 0.000 0.458 173 N N -1.183 117.509 118.700 -0.013 0.000 2.184 173 N HA 0.372 5.112 4.740 0.001 0.000 0.206 173 N C 0.202 175.709 175.510 -0.006 0.000 1.151 173 N CA 0.432 53.477 53.050 -0.008 0.000 0.878 173 N CB 1.033 39.516 38.487 -0.007 0.000 1.014 173 N HN 0.292 nan 8.380 nan 0.000 0.512 174 G N 2.225 111.021 108.800 -0.008 0.000 2.662 174 G HA2 -0.245 3.715 3.960 0.001 0.000 0.686 174 G HA3 -0.245 3.715 3.960 0.001 0.000 0.686 174 G C 0.315 175.212 174.900 -0.004 0.000 1.271 174 G CA -0.260 44.837 45.100 -0.005 0.000 0.816 174 G HN 0.277 nan 8.290 nan 0.000 0.608 175 K N -0.061 120.337 120.400 -0.003 0.000 2.211 175 K HA -0.005 4.316 4.320 0.001 0.000 0.203 175 K C 1.834 178.435 176.600 0.000 0.000 1.050 175 K CA 1.856 58.142 56.287 -0.001 0.000 0.945 175 K CB 0.036 32.536 32.500 0.000 0.000 0.732 175 K HN 0.431 nan 8.250 nan 0.000 0.451 176 E N 1.741 121.941 120.200 -0.000 0.000 2.031 176 E HA -0.143 4.208 4.350 0.001 0.000 0.193 176 E C 1.938 178.539 176.600 0.001 0.000 0.994 176 E CA 1.550 57.951 56.400 0.001 0.000 0.800 176 E CB -0.252 29.448 29.700 0.000 0.000 0.752 176 E HN 0.150 nan 8.360 nan 0.000 0.447 177 V N 0.906 120.821 119.914 0.001 0.000 2.343 177 V HA -0.254 3.866 4.120 0.001 0.000 0.247 177 V C 2.372 178.468 176.094 0.004 0.000 1.051 177 V CA 1.771 64.072 62.300 0.002 0.000 1.036 177 V CB -0.987 30.836 31.823 0.000 0.000 0.654 177 V HN 0.465 nan 8.190 nan 0.000 0.451 178 A N 0.114 122.935 122.820 0.003 0.000 1.908 178 A HA -0.177 4.144 4.320 0.001 0.000 0.218 178 A C 2.433 180.023 177.584 0.010 0.000 1.181 178 A CA 2.278 54.319 52.037 0.006 0.000 0.627 178 A CB -0.820 18.181 19.000 0.003 0.000 0.818 178 A HN 0.582 nan 8.150 nan 0.000 0.445 179 A N -0.732 122.092 122.820 0.006 0.000 1.902 179 A HA -0.198 4.122 4.320 0.001 0.000 0.217 179 A C 2.114 179.701 177.584 0.005 0.000 1.181 179 A CA 1.634 53.674 52.037 0.005 0.000 0.623 179 A CB -0.569 18.432 19.000 0.003 0.000 0.818 179 A HN 0.676 nan 8.150 nan 0.000 0.443 180 Q N -0.547 119.257 119.800 0.005 0.000 2.084 180 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 180 Q C 2.075 178.080 176.000 0.009 0.000 0.978 180 Q CA 1.597 57.403 55.803 0.005 0.000 0.844 180 Q CB -0.339 28.402 28.738 0.005 0.000 0.898 180 Q HN 0.484 nan 8.270 nan 0.000 0.426 181 V N 1.231 121.153 119.914 0.014 0.000 2.453 181 V HA -0.230 3.891 4.120 0.001 0.000 0.247 181 V C 2.247 178.358 176.094 0.028 0.000 1.048 181 V CA 1.683 63.996 62.300 0.023 0.000 1.049 181 V CB -0.437 31.403 31.823 0.028 0.000 0.672 181 V HN 0.301 nan 8.190 nan 0.000 0.457 182 K N 0.437 120.851 120.400 0.022 0.000 2.026 182 K HA -0.172 4.148 4.320 0.001 0.000 0.208 182 K C 2.252 178.847 176.600 -0.008 0.000 1.048 182 K CA 1.471 57.767 56.287 0.015 0.000 0.929 182 K CB -0.372 32.135 32.500 0.011 0.000 0.713 182 K HN 0.391 nan 8.250 nan 0.000 0.439 183 A N 1.767 124.583 122.820 -0.007 0.000 1.884 183 A HA -0.157 4.164 4.320 0.001 0.000 0.219 183 A C -0.460 177.113 177.584 -0.018 0.000 1.197 183 A CA 1.813 53.842 52.037 -0.014 0.000 0.637 183 A CB -1.771 17.224 19.000 -0.008 0.000 0.827 183 A HN 0.404 nan 8.150 nan 0.000 0.450 184 P HA 0.006 nan 4.420 nan 0.000 0.230 184 P C 1.008 178.298 177.300 -0.017 0.000 1.158 184 P CA 0.509 63.604 63.100 -0.008 0.000 0.769 184 P CB -0.069 31.634 31.700 0.004 0.000 0.807 185 L N -1.601 119.603 121.223 -0.031 0.000 2.395 185 L HA -0.023 4.317 4.340 0.001 0.000 0.218 185 L C 0.461 177.256 176.870 -0.125 0.000 1.130 185 L CA 0.154 54.952 54.840 -0.069 0.000 0.826 185 L CB -0.531 41.467 42.059 -0.101 0.000 0.941 185 L HN -0.251 nan 8.230 nan 0.000 0.451 186 V N 0.082 119.937 119.914 -0.099 0.000 5.925 186 V HA -0.263 3.858 4.120 0.001 0.000 0.321 186 V C 0.247 176.252 176.094 -0.148 0.000 0.499 186 V CA 0.369 62.610 62.300 -0.098 0.000 0.667 186 V CB -2.432 29.347 31.823 -0.074 0.000 0.336 186 V HN 0.231 nan 8.190 nan 0.000 1.132 187 L N 0.374 121.493 121.223 -0.173 0.000 2.421 187 L HA 0.462 4.802 4.340 0.001 0.000 0.263 187 L C 0.717 177.517 176.870 -0.115 0.000 1.122 187 L CA -0.016 54.701 54.840 -0.206 0.000 0.804 187 L CB 1.095 43.019 42.059 -0.225 0.000 1.150 187 L HN 0.397 nan 8.230 nan 0.000 0.457 188 K N 0.000 120.342 120.400 -0.097 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 188 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543