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 2j4e_1_F DATA FIRST_RESID 0 DATA SEQUENCE SMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTGDPSQPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF GSLA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.000 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 0 S CB 0.000 63.220 63.200 0.033 0.000 0.593 1 M N 2.615 122.256 119.600 0.068 0.000 2.349 1 M HA 0.559 5.028 4.480 -0.017 0.000 0.266 1 M C 2.079 178.393 176.300 0.023 0.000 1.076 1 M CA 1.527 56.879 55.300 0.088 0.000 1.126 1 M CB -0.464 32.223 32.600 0.146 0.000 1.392 1 M HN 0.530 nan 8.290 nan 0.000 0.440 2 A N 1.232 123.929 122.820 -0.205 0.000 1.902 2 A HA 0.050 4.359 4.320 -0.017 0.000 0.217 2 A C 2.515 179.910 177.584 -0.315 0.000 1.181 2 A CA 2.049 53.611 52.037 -0.791 0.000 0.623 2 A CB -1.261 16.744 19.000 -1.658 0.000 0.818 2 A HN 0.711 nan 8.150 nan 0.000 0.443 3 A N 0.447 123.141 122.820 -0.210 0.000 1.873 3 A HA -0.174 4.135 4.320 -0.017 0.000 0.218 3 A C 2.567 180.140 177.584 -0.017 0.000 1.193 3 A CA 2.841 54.822 52.037 -0.094 0.000 0.629 3 A CB -1.146 17.809 19.000 -0.075 0.000 0.826 3 A HN 1.056 nan 8.150 nan 0.000 0.447 4 S N -0.415 115.289 115.700 0.008 0.000 2.387 4 S HA 0.022 4.482 4.470 -0.017 0.000 0.226 4 S C 1.749 176.391 174.600 0.070 0.000 1.026 4 S CA 1.358 59.580 58.200 0.037 0.000 0.972 4 S CB -0.522 62.704 63.200 0.042 0.000 0.814 4 S HN 0.409 nan 8.310 nan 0.000 0.477 5 L N 1.353 122.654 121.223 0.130 0.000 2.418 5 L HA 0.292 4.622 4.340 -0.017 0.000 0.218 5 L C 1.069 178.028 176.870 0.148 0.000 1.125 5 L CA -0.097 54.849 54.840 0.176 0.000 0.835 5 L CB 0.020 42.262 42.059 0.305 0.000 0.953 5 L HN 0.243 nan 8.230 nan 0.000 0.454 6 V N 1.223 121.240 119.914 0.171 0.000 2.540 6 V HA 0.196 4.306 4.120 -0.017 0.000 0.297 6 V C 1.292 177.369 176.094 -0.028 0.000 1.024 6 V CA 1.199 63.539 62.300 0.067 0.000 1.105 6 V CB 0.393 32.262 31.823 0.077 0.000 0.938 6 V HN 0.663 nan 8.190 nan 0.000 0.482 7 G N 4.859 113.598 108.800 -0.101 0.000 2.199 7 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.254 7 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.254 7 G C 0.314 175.184 174.900 -0.051 0.000 0.982 7 G CA 0.401 45.455 45.100 -0.078 0.000 0.632 7 G HN 0.686 nan 8.290 nan 0.000 0.529 8 K N 0.297 120.675 120.400 -0.037 0.000 2.177 8 K HA 0.523 4.833 4.320 -0.017 0.000 0.238 8 K C 0.269 176.863 176.600 -0.011 0.000 1.015 8 K CA -0.726 55.556 56.287 -0.008 0.000 0.922 8 K CB 0.977 33.490 32.500 0.021 0.000 1.127 8 K HN 0.315 nan 8.250 nan 0.000 0.469 9 K N 1.717 122.125 120.400 0.013 0.000 2.211 9 K HA 0.296 4.606 4.320 -0.017 0.000 0.275 9 K C -0.748 175.882 176.600 0.050 0.000 1.024 9 K CA -0.275 56.028 56.287 0.026 0.000 0.887 9 K CB 0.339 32.856 32.500 0.028 0.000 1.084 9 K HN 0.463 nan 8.250 nan 0.000 0.463 10 I N 4.948 125.556 120.570 0.063 0.000 2.355 10 I HA 0.154 4.313 4.170 -0.017 0.000 0.288 10 I C -0.329 175.858 176.117 0.116 0.000 0.999 10 I CA -1.267 60.090 61.300 0.095 0.000 1.163 10 I CB 1.869 39.931 38.000 0.103 0.000 1.316 10 I HN 0.316 nan 8.210 nan 0.000 0.454 11 V N 6.780 126.769 119.914 0.125 0.000 2.508 11 V HA 0.053 4.162 4.120 -0.017 0.000 0.281 11 V C -0.175 176.058 176.094 0.233 0.000 1.041 11 V CA -0.076 62.310 62.300 0.143 0.000 1.016 11 V CB 0.782 32.666 31.823 0.102 0.000 0.984 11 V HN 0.401 nan 8.190 nan 0.000 0.478 12 F N 6.744 126.723 119.950 0.049 0.000 2.334 12 F HA 0.503 5.019 4.527 -0.017 0.000 0.367 12 F C -0.076 175.755 175.800 0.053 0.000 1.115 12 F CA -1.297 56.741 58.000 0.063 0.000 1.116 12 F CB 1.357 40.389 39.000 0.053 0.000 1.230 12 F HN 0.284 nan 8.300 nan 0.000 0.484 13 V N 7.450 127.363 119.914 -0.001 0.000 2.368 13 V HA 0.633 4.743 4.120 -0.017 0.000 0.266 13 V C -0.533 175.352 176.094 -0.348 0.000 1.045 13 V CA 0.489 62.695 62.300 -0.157 0.000 0.899 13 V CB 0.697 32.506 31.823 -0.023 0.000 1.006 13 V HN 0.952 nan 8.190 nan 0.000 0.470 14 T N 3.699 117.974 114.554 -0.466 0.000 2.853 14 T HA 0.610 4.950 4.350 -0.017 0.000 0.311 14 T C 0.516 175.062 174.700 -0.256 0.000 1.307 14 T CA 0.149 61.997 62.100 -0.420 0.000 1.019 14 T CB 1.741 70.180 68.868 -0.715 0.000 1.264 14 T HN 0.788 nan 8.240 nan 0.000 0.497 15 G N 1.503 110.200 108.800 -0.171 0.000 3.324 15 G HA2 0.273 4.223 3.960 -0.017 0.000 0.251 15 G HA3 0.273 4.223 3.960 -0.017 0.000 0.251 15 G C -0.095 174.741 174.900 -0.107 0.000 1.072 15 G CA -0.389 44.641 45.100 -0.118 0.000 0.787 15 G HN 0.946 nan 8.290 nan 0.000 0.537 16 N N -1.227 117.401 118.700 -0.120 0.000 2.480 16 N HA 0.530 5.260 4.740 -0.017 0.000 0.289 16 N C 1.062 176.486 175.510 -0.143 0.000 1.073 16 N CA -0.230 52.749 53.050 -0.118 0.000 0.885 16 N CB 2.147 40.578 38.487 -0.094 0.000 1.421 16 N HN -0.124 nan 8.380 nan 0.000 0.503 17 A N 3.110 125.840 122.820 -0.150 0.000 1.903 17 A HA -0.280 4.030 4.320 -0.017 0.000 0.219 17 A C 2.061 179.525 177.584 -0.200 0.000 1.191 17 A CA 1.689 53.637 52.037 -0.149 0.000 0.638 17 A CB -0.603 18.314 19.000 -0.139 0.000 0.823 17 A HN 0.754 nan 8.150 nan 0.000 0.451 18 K N -0.565 119.623 120.400 -0.354 0.000 2.152 18 K HA -0.155 4.154 4.320 -0.017 0.000 0.206 18 K C 2.112 178.454 176.600 -0.430 0.000 1.048 18 K CA 1.874 57.784 56.287 -0.629 0.000 0.933 18 K CB -0.118 31.555 32.500 -1.378 0.000 0.721 18 K HN 0.580 nan 8.250 nan 0.000 0.447 19 K N 0.099 120.395 120.400 -0.173 0.000 2.076 19 K HA -0.065 4.245 4.320 -0.017 0.000 0.204 19 K C 1.893 178.584 176.600 0.152 0.000 1.051 19 K CA 0.755 57.112 56.287 0.117 0.000 0.949 19 K CB -0.064 32.536 32.500 0.166 0.000 0.726 19 K HN 0.025 nan 8.250 nan 0.000 0.443 20 L N 1.889 123.168 121.223 0.093 0.000 2.093 20 L HA -0.123 4.206 4.340 -0.017 0.000 0.208 20 L C 2.218 179.144 176.870 0.092 0.000 1.085 20 L CA 1.833 56.777 54.840 0.174 0.000 0.755 20 L CB -0.517 41.572 42.059 0.049 0.000 0.904 20 L HN 0.334 nan 8.230 nan 0.000 0.435 21 E N -0.285 119.915 120.200 -0.000 0.000 2.058 21 E HA -0.285 4.055 4.350 -0.017 0.000 0.194 21 E C 1.883 178.479 176.600 -0.006 0.000 0.997 21 E CA 1.852 58.236 56.400 -0.027 0.000 0.801 21 E CB -0.208 29.439 29.700 -0.088 0.000 0.746 21 E HN 0.709 nan 8.360 nan 0.000 0.450 22 E N -0.004 120.205 120.200 0.015 0.000 2.106 22 E HA -0.123 4.217 4.350 -0.017 0.000 0.192 22 E C 2.267 178.881 176.600 0.024 0.000 0.984 22 E CA 1.100 57.515 56.400 0.024 0.000 0.806 22 E CB 0.177 29.911 29.700 0.057 0.000 0.750 22 E HN 0.175 nan 8.360 nan 0.000 0.458 23 V N 1.020 120.970 119.914 0.060 0.000 2.407 23 V HA -0.209 3.900 4.120 -0.017 0.000 0.248 23 V C 2.315 178.357 176.094 -0.087 0.000 1.055 23 V CA 1.233 63.529 62.300 -0.006 0.000 1.049 23 V CB -0.292 31.547 31.823 0.026 0.000 0.662 23 V HN 0.128 nan 8.190 nan 0.000 0.455 24 V N -0.481 119.412 119.914 -0.034 0.000 2.515 24 V HA -0.267 3.843 4.120 -0.017 0.000 0.250 24 V C 2.363 178.427 176.094 -0.051 0.000 1.058 24 V CA 1.769 64.039 62.300 -0.050 0.000 1.064 24 V CB -0.652 31.163 31.823 -0.013 0.000 0.675 24 V HN 0.584 nan 8.190 nan 0.000 0.461 25 Q N -0.539 119.240 119.800 -0.036 0.000 2.096 25 Q HA -0.035 4.295 4.340 -0.017 0.000 0.197 25 Q C 2.275 178.259 176.000 -0.027 0.000 0.964 25 Q CA 1.404 57.189 55.803 -0.029 0.000 0.838 25 Q CB -0.110 28.614 28.738 -0.024 0.000 0.906 25 Q HN 0.556 nan 8.270 nan 0.000 0.444 26 I N 0.909 121.463 120.570 -0.026 0.000 2.090 26 I HA -0.221 3.939 4.170 -0.017 0.000 0.236 26 I C 0.766 176.854 176.117 -0.048 0.000 1.064 26 I CA 0.697 61.999 61.300 0.002 0.000 1.324 26 I CB -0.156 37.857 38.000 0.021 0.000 1.044 26 I HN 0.103 nan 8.210 nan 0.000 0.399 27 L N 1.271 122.404 121.223 -0.150 0.000 2.513 27 L HA 0.053 4.382 4.340 -0.017 0.000 0.272 27 L C 1.077 177.893 176.870 -0.089 0.000 1.187 27 L CA -0.158 54.568 54.840 -0.191 0.000 0.895 27 L CB 0.162 41.984 42.059 -0.395 0.000 1.147 27 L HN 0.222 nan 8.230 nan 0.000 0.483 28 G N 1.814 110.594 108.800 -0.035 0.000 3.380 28 G HA2 0.055 4.004 3.960 -0.017 0.000 0.188 28 G HA3 0.055 4.004 3.960 -0.017 0.000 0.188 28 G C -0.218 174.681 174.900 -0.002 0.000 1.892 28 G CA -0.104 44.988 45.100 -0.013 0.000 0.912 28 G HN 0.652 nan 8.290 nan 0.000 0.609 29 D N -0.759 119.647 120.400 0.009 0.000 2.559 29 D HA 0.270 4.900 4.640 -0.017 0.000 0.234 29 D C 0.739 177.052 176.300 0.021 0.000 1.226 29 D CA -0.003 54.006 54.000 0.015 0.000 0.830 29 D CB 0.878 41.680 40.800 0.004 0.000 1.028 29 D HN 0.128 nan 8.370 nan 0.000 0.492 30 K N 0.116 120.540 120.400 0.039 0.000 2.498 30 K HA 0.218 4.527 4.320 -0.017 0.000 0.207 30 K C -0.703 175.945 176.600 0.080 0.000 1.033 30 K CA -0.382 55.928 56.287 0.038 0.000 1.138 30 K CB 0.309 32.830 32.500 0.033 0.000 0.860 30 K HN 0.027 nan 8.250 nan 0.000 0.490 31 F N 1.226 121.105 119.950 -0.119 0.000 2.449 31 F HA 0.332 4.848 4.527 -0.017 0.000 0.342 31 F C -1.830 173.853 175.800 -0.196 0.000 1.127 31 F CA -2.794 55.096 58.000 -0.183 0.000 0.975 31 F CB 1.493 40.359 39.000 -0.223 0.000 1.146 31 F HN -0.032 nan 8.300 nan 0.000 0.444 32 P HA -0.021 nan 4.420 nan 0.000 0.225 32 P C -0.010 176.974 177.300 -0.526 0.000 1.148 32 P CA 0.733 63.523 63.100 -0.518 0.000 0.779 32 P CB -0.100 31.337 31.700 -0.438 0.000 0.780 33 C N -1.100 117.710 119.300 -0.817 0.000 2.407 33 C HA 0.542 4.991 4.460 -0.017 0.000 0.366 33 C C 0.545 175.468 174.990 -0.112 0.000 1.213 33 C CA -0.303 58.457 59.018 -0.430 0.000 2.011 33 C CB 1.177 28.614 27.740 -0.506 0.000 2.306 33 C HN 0.061 nan 8.230 nan 0.000 0.527 34 T N 2.283 116.816 114.554 -0.035 0.000 2.756 34 T HA 0.435 4.775 4.350 -0.017 0.000 0.290 34 T C -0.455 174.278 174.700 0.054 0.000 0.985 34 T CA -0.016 62.097 62.100 0.023 0.000 0.955 34 T CB 0.195 69.066 68.868 0.006 0.000 0.930 34 T HN 0.348 nan 8.240 nan 0.000 0.451 35 L N 4.066 125.328 121.223 0.064 0.000 2.292 35 L HA 0.611 4.940 4.340 -0.017 0.000 0.284 35 L C -0.580 176.333 176.870 0.071 0.000 1.065 35 L CA -0.771 54.105 54.840 0.060 0.000 0.806 35 L CB 1.307 43.366 42.059 -0.001 0.000 1.175 35 L HN 0.337 nan 8.230 nan 0.000 0.431 36 V N 3.243 123.215 119.914 0.096 0.000 2.443 36 V HA 0.471 4.581 4.120 -0.017 0.000 0.293 36 V C 0.245 176.403 176.094 0.106 0.000 1.021 36 V CA -0.737 61.612 62.300 0.082 0.000 0.848 36 V CB 1.665 33.521 31.823 0.056 0.000 0.998 36 V HN 0.851 nan 8.190 nan 0.000 0.424 37 A N 4.366 127.238 122.820 0.087 0.000 2.388 37 A HA 0.658 4.967 4.320 -0.017 0.000 0.257 37 A C -0.188 177.392 177.584 -0.007 0.000 1.095 37 A CA -0.111 51.950 52.037 0.040 0.000 0.791 37 A CB 0.697 19.699 19.000 0.004 0.000 1.029 37 A HN 0.844 nan 8.150 nan 0.000 0.489 38 Q N 1.071 120.845 119.800 -0.044 0.000 2.305 38 Q HA 0.397 4.726 4.340 -0.017 0.000 0.271 38 Q C -1.006 174.946 176.000 -0.081 0.000 1.046 38 Q CA -0.631 55.147 55.803 -0.042 0.000 0.798 38 Q CB 1.474 30.205 28.738 -0.011 0.000 1.286 38 Q HN 0.715 nan 8.270 nan 0.000 0.435 39 K N 5.595 125.954 120.400 -0.068 0.000 2.250 39 K HA 0.392 4.702 4.320 -0.017 0.000 0.280 39 K C -1.196 175.369 176.600 -0.058 0.000 1.098 39 K CA -0.088 56.151 56.287 -0.080 0.000 0.916 39 K CB 0.217 32.676 32.500 -0.068 0.000 1.209 39 K HN 0.530 nan 8.250 nan 0.000 0.461 40 I N 2.884 123.416 120.570 -0.063 0.000 2.466 40 I HA 0.125 4.284 4.170 -0.017 0.000 0.289 40 I C -0.725 175.366 176.117 -0.044 0.000 1.026 40 I CA -1.143 60.133 61.300 -0.041 0.000 1.078 40 I CB 1.881 39.866 38.000 -0.025 0.000 1.249 40 I HN 0.553 nan 8.210 nan 0.000 0.429 41 D N 7.439 127.822 120.400 -0.029 0.000 2.402 41 D HA 0.293 4.923 4.640 -0.017 0.000 0.235 41 D C -0.530 175.767 176.300 -0.006 0.000 1.226 41 D CA 0.070 54.058 54.000 -0.020 0.000 0.918 41 D CB 0.428 41.224 40.800 -0.006 0.000 1.043 41 D HN 0.322 nan 8.370 nan 0.000 0.506 42 L N 5.431 126.649 121.223 -0.008 0.000 2.326 42 L HA 0.402 4.732 4.340 -0.017 0.000 0.278 42 L C -1.625 175.251 176.870 0.010 0.000 1.092 42 L CA -1.772 53.068 54.840 -0.001 0.000 0.810 42 L CB 0.985 43.046 42.059 0.003 0.000 1.153 42 L HN 0.336 nan 8.230 nan 0.000 0.439 43 P HA 0.253 nan 4.420 nan 0.000 0.279 43 P C -1.217 176.050 177.300 -0.055 0.000 1.239 43 P CA -0.442 62.645 63.100 -0.020 0.000 0.789 43 P CB 1.131 32.788 31.700 -0.071 0.000 0.933 44 E N 1.492 121.690 120.200 -0.004 0.000 2.222 44 E HA 0.328 4.668 4.350 -0.017 0.000 0.267 44 E C -0.674 175.944 176.600 0.030 0.000 0.884 44 E CA -0.651 55.765 56.400 0.028 0.000 0.764 44 E CB 1.005 30.779 29.700 0.124 0.000 1.169 44 E HN 0.345 nan 8.360 nan 0.000 0.413 45 Y N 1.307 121.674 120.300 0.112 0.000 2.330 45 Y HA 0.031 4.568 4.550 -0.021 0.000 0.341 45 Y C 0.822 176.824 175.900 0.170 0.000 1.278 45 Y CA 0.091 58.257 58.100 0.109 0.000 1.453 45 Y CB 0.593 39.100 38.460 0.077 0.000 1.342 45 Y HN 0.368 nan 8.280 nan 0.000 0.590 46 Q N 0.441 120.471 119.800 0.384 0.000 2.259 46 Q HA 0.528 4.858 4.340 -0.017 0.000 0.246 46 Q C 0.340 176.511 176.000 0.284 0.000 0.920 46 Q CA 0.260 56.298 55.803 0.392 0.000 0.895 46 Q CB 1.505 30.384 28.738 0.235 0.000 1.220 46 Q HN 0.935 nan 8.270 nan 0.000 0.439 47 G N 1.326 110.292 108.800 0.276 0.000 2.350 47 G HA2 -0.086 3.864 3.960 -0.017 0.000 0.085 47 G HA3 -0.086 3.864 3.960 -0.017 0.000 0.085 47 G C -1.373 173.561 174.900 0.056 0.000 1.159 47 G CA -0.787 44.396 45.100 0.138 0.000 1.146 47 G HN 0.469 nan 8.290 nan 0.000 0.449 48 E N 1.718 121.934 120.200 0.027 0.000 2.175 48 E HA 0.391 4.731 4.350 -0.017 0.000 0.278 48 E C -1.825 174.767 176.600 -0.013 0.000 0.969 48 E CA -1.659 54.737 56.400 -0.005 0.000 0.796 48 E CB 2.195 31.894 29.700 -0.001 0.000 1.104 48 E HN 0.030 nan 8.360 nan 0.000 0.395 49 P HA -0.218 nan 4.420 nan 0.000 0.218 49 P C 0.589 177.884 177.300 -0.007 0.000 1.154 49 P CA 1.419 64.498 63.100 -0.036 0.000 0.872 49 P CB 0.390 32.068 31.700 -0.035 0.000 0.790 50 D N -1.179 119.218 120.400 -0.004 0.000 2.084 50 D HA -0.158 4.471 4.640 -0.017 0.000 0.196 50 D C 1.965 178.271 176.300 0.011 0.000 0.985 50 D CA 1.153 55.152 54.000 -0.002 0.000 0.826 50 D CB -0.733 40.060 40.800 -0.012 0.000 0.978 50 D HN 0.128 nan 8.370 nan 0.000 0.456 51 E N 0.213 120.420 120.200 0.013 0.000 2.204 51 E HA -0.069 4.271 4.350 -0.017 0.000 0.195 51 E C 1.986 178.624 176.600 0.064 0.000 0.990 51 E CA 0.579 56.993 56.400 0.024 0.000 0.821 51 E CB -0.240 29.464 29.700 0.007 0.000 0.750 51 E HN 0.338 nan 8.360 nan 0.000 0.477 52 I N -0.320 120.294 120.570 0.073 0.000 2.252 52 I HA -0.221 3.939 4.170 -0.017 0.000 0.245 52 I C 2.156 178.332 176.117 0.099 0.000 1.102 52 I CA 0.987 62.356 61.300 0.117 0.000 1.385 52 I CB -0.195 37.861 38.000 0.093 0.000 1.064 52 I HN 0.037 nan 8.210 nan 0.000 0.414 53 S N 0.945 116.683 115.700 0.064 0.000 2.355 53 S HA -0.076 4.383 4.470 -0.017 0.000 0.222 53 S C 2.029 176.673 174.600 0.073 0.000 1.031 53 S CA 1.093 59.331 58.200 0.063 0.000 0.993 53 S CB -0.285 62.942 63.200 0.046 0.000 0.859 53 S HN 0.289 nan 8.310 nan 0.000 0.453 54 I N 1.860 122.465 120.570 0.059 0.000 2.118 54 I HA -0.279 3.881 4.170 -0.017 0.000 0.241 54 I C 2.796 178.962 176.117 0.081 0.000 1.070 54 I CA 1.299 62.632 61.300 0.055 0.000 1.327 54 I CB -0.385 37.635 38.000 0.033 0.000 1.034 54 I HN 0.296 nan 8.210 nan 0.000 0.405 55 Q N 0.511 120.378 119.800 0.111 0.000 2.079 55 Q HA -0.243 4.086 4.340 -0.017 0.000 0.200 55 Q C 2.214 178.295 176.000 0.135 0.000 0.974 55 Q CA 1.372 57.271 55.803 0.161 0.000 0.840 55 Q CB -0.405 28.512 28.738 0.299 0.000 0.898 55 Q HN 0.485 nan 8.270 nan 0.000 0.430 56 K N 0.345 120.816 120.400 0.117 0.000 2.113 56 K HA -0.185 4.125 4.320 -0.017 0.000 0.208 56 K C 2.226 178.877 176.600 0.085 0.000 1.047 56 K CA 1.489 57.826 56.287 0.084 0.000 0.928 56 K CB -0.253 32.294 32.500 0.078 0.000 0.716 56 K HN 0.219 nan 8.250 nan 0.000 0.446 57 C N 1.184 120.542 119.300 0.096 0.000 2.466 57 C HA -0.009 4.440 4.460 -0.017 0.000 0.278 57 C C 2.536 177.579 174.990 0.089 0.000 1.288 57 C CA 0.754 59.834 59.018 0.102 0.000 1.722 57 C CB -0.664 27.141 27.740 0.108 0.000 2.017 57 C HN 0.538 nan 8.230 nan 0.000 0.488 58 Q N 0.110 119.959 119.800 0.083 0.000 2.124 58 Q HA -0.225 4.105 4.340 -0.017 0.000 0.202 58 Q C 2.041 178.082 176.000 0.068 0.000 0.977 58 Q CA 1.835 57.682 55.803 0.074 0.000 0.850 58 Q CB -0.272 28.512 28.738 0.076 0.000 0.901 58 Q HN 0.696 nan 8.270 nan 0.000 0.429 59 E N 0.979 121.220 120.200 0.068 0.000 2.077 59 E HA -0.159 4.181 4.350 -0.017 0.000 0.193 59 E C 1.751 178.377 176.600 0.045 0.000 0.989 59 E CA 1.441 57.871 56.400 0.049 0.000 0.800 59 E CB -0.171 29.548 29.700 0.032 0.000 0.746 59 E HN 0.335 nan 8.360 nan 0.000 0.452 60 A N -0.134 122.718 122.820 0.054 0.000 1.929 60 A HA -0.070 4.240 4.320 -0.017 0.000 0.216 60 A C 2.465 180.084 177.584 0.058 0.000 1.176 60 A CA 1.278 53.348 52.037 0.055 0.000 0.628 60 A CB -0.625 18.418 19.000 0.072 0.000 0.816 60 A HN 0.190 nan 8.150 nan 0.000 0.444 61 V N 0.366 120.319 119.914 0.065 0.000 2.332 61 V HA -0.309 3.801 4.120 -0.017 0.000 0.248 61 V C 2.615 178.738 176.094 0.049 0.000 1.055 61 V CA 2.330 64.667 62.300 0.062 0.000 1.038 61 V CB -0.820 31.041 31.823 0.064 0.000 0.651 61 V HN 0.538 nan 8.190 nan 0.000 0.450 62 R N -0.513 120.015 120.500 0.045 0.000 2.152 62 R HA -0.157 4.172 4.340 -0.017 0.000 0.232 62 R C 2.163 178.481 176.300 0.031 0.000 1.117 62 R CA 1.361 57.483 56.100 0.037 0.000 0.981 62 R CB -0.175 30.147 30.300 0.036 0.000 0.870 62 R HN 0.631 nan 8.270 nan 0.000 0.451 63 Q N -0.828 118.991 119.800 0.031 0.000 2.378 63 Q HA 0.077 4.407 4.340 -0.017 0.000 0.216 63 Q C 1.354 177.370 176.000 0.027 0.000 0.892 63 Q CA 0.371 56.189 55.803 0.025 0.000 0.931 63 Q CB 1.167 29.917 28.738 0.020 0.000 1.086 63 Q HN 0.124 nan 8.270 nan 0.000 0.528 64 V N -0.830 119.105 119.914 0.035 0.000 3.572 64 V HA 0.030 4.139 4.120 -0.017 0.000 0.260 64 V C 0.737 176.856 176.094 0.040 0.000 1.324 64 V CA 0.629 62.952 62.300 0.038 0.000 1.068 64 V CB 0.882 32.734 31.823 0.048 0.000 0.837 64 V HN 0.223 nan 8.190 nan 0.000 0.450 65 Q N -0.115 119.710 119.800 0.042 0.000 5.691 65 Q HA -0.175 4.154 4.340 -0.017 0.000 0.285 65 Q C 1.066 177.094 176.000 0.047 0.000 2.213 65 Q CA 1.827 57.654 55.803 0.040 0.000 0.397 65 Q CB -1.841 26.916 28.738 0.033 0.000 0.187 65 Q HN 0.641 nan 8.270 nan 0.000 0.675 66 G N 0.698 109.528 108.800 0.050 0.000 2.485 66 G HA2 0.522 4.472 3.960 -0.017 0.000 0.260 66 G HA3 0.522 4.472 3.960 -0.017 0.000 0.260 66 G C -2.363 172.580 174.900 0.071 0.000 1.459 66 G CA -0.161 44.972 45.100 0.056 0.000 1.060 66 G HN 0.378 nan 8.290 nan 0.000 0.546 67 P HA 0.319 nan 4.420 nan 0.000 0.266 67 P C -0.702 176.668 177.300 0.116 0.000 1.195 67 P CA -0.090 63.072 63.100 0.103 0.000 0.768 67 P CB 1.232 32.996 31.700 0.107 0.000 0.838 68 V N 3.954 123.951 119.914 0.138 0.000 2.851 68 V HA 0.383 4.492 4.120 -0.017 0.000 0.307 68 V C -0.806 175.409 176.094 0.202 0.000 1.129 68 V CA -0.699 61.696 62.300 0.160 0.000 0.932 68 V CB 2.354 34.257 31.823 0.135 0.000 1.024 68 V HN 0.321 nan 8.190 nan 0.000 0.426 69 L N 6.824 128.202 121.223 0.260 0.000 2.346 69 L HA 0.932 5.261 4.340 -0.017 0.000 0.276 69 L C -0.391 176.767 176.870 0.481 0.000 1.006 69 L CA -0.028 55.003 54.840 0.317 0.000 0.817 69 L CB 1.905 44.080 42.059 0.193 0.000 1.272 69 L HN 0.608 nan 8.230 nan 0.000 0.421 70 V N 1.418 121.589 119.914 0.428 0.000 3.156 70 V HA 1.024 5.134 4.120 -0.017 0.000 0.311 70 V C -1.230 175.103 176.094 0.397 0.000 1.208 70 V CA -0.533 62.021 62.300 0.424 0.000 1.063 70 V CB 1.923 33.876 31.823 0.217 0.000 1.098 70 V HN 0.992 nan 8.190 nan 0.000 0.452 71 E N -0.480 119.859 120.200 0.233 0.000 2.375 71 E HA 0.643 4.982 4.350 -0.017 0.000 0.280 71 E C -2.140 174.424 176.600 -0.059 0.000 0.972 71 E CA -0.412 55.951 56.400 -0.060 0.000 0.782 71 E CB 2.109 31.535 29.700 -0.457 0.000 1.229 71 E HN 0.736 nan 8.360 nan 0.000 0.439 72 D N 1.415 121.752 120.400 -0.106 0.000 2.620 72 D HA 0.429 5.058 4.640 -0.017 0.000 0.252 72 D C -1.312 174.944 176.300 -0.073 0.000 1.207 72 D CA -0.288 53.676 54.000 -0.060 0.000 0.884 72 D CB 2.000 42.783 40.800 -0.028 0.000 1.262 72 D HN 0.430 nan 8.370 nan 0.000 0.552 73 T N 1.805 116.332 114.554 -0.046 0.000 2.907 73 T HA 0.559 4.899 4.350 -0.017 0.000 0.284 73 T C -0.422 174.227 174.700 -0.085 0.000 1.004 73 T CA -0.298 61.784 62.100 -0.029 0.000 1.063 73 T CB 0.726 69.632 68.868 0.064 0.000 0.992 73 T HN 0.395 nan 8.240 nan 0.000 0.483 74 C N 2.643 121.840 119.300 -0.172 0.000 2.707 74 C HA 0.773 5.222 4.460 -0.017 0.000 0.313 74 C C -0.765 173.912 174.990 -0.521 0.000 1.209 74 C CA -0.900 57.937 59.018 -0.302 0.000 1.635 74 C CB 1.266 28.834 27.740 -0.286 0.000 2.206 74 C HN 0.767 nan 8.230 nan 0.000 0.485 75 L N 2.120 122.925 121.223 -0.698 0.000 2.343 75 L HA 0.642 4.972 4.340 -0.017 0.000 0.278 75 L C -1.032 175.334 176.870 -0.839 0.000 0.996 75 L CA 0.107 54.369 54.840 -0.963 0.000 0.831 75 L CB 0.828 42.078 42.059 -1.349 0.000 1.232 75 L HN 0.862 nan 8.230 nan 0.000 0.413 76 C N 5.472 124.295 119.300 -0.795 0.000 2.322 76 C HA 0.554 5.003 4.460 -0.017 0.000 0.324 76 C C -0.598 174.160 174.990 -0.387 0.000 1.249 76 C CA -0.914 57.622 59.018 -0.803 0.000 1.453 76 C CB 0.111 27.037 27.740 -1.356 0.000 2.145 76 C HN 0.488 nan 8.230 nan 0.000 0.466 77 F N 2.987 122.684 119.950 -0.421 0.000 2.404 77 F HA 0.249 4.766 4.527 -0.016 0.000 0.358 77 F C 1.284 176.947 175.800 -0.229 0.000 1.120 77 F CA -0.955 56.870 58.000 -0.291 0.000 1.144 77 F CB -0.135 38.686 39.000 -0.297 0.000 1.133 77 F HN 0.624 nan 8.300 nan 0.000 0.495 78 N N 2.041 120.775 118.700 0.057 0.000 2.205 78 N HA -0.186 4.544 4.740 -0.017 0.000 0.186 78 N C 1.940 177.442 175.510 -0.012 0.000 1.015 78 N CA 1.227 54.308 53.050 0.052 0.000 0.862 78 N CB 0.052 38.593 38.487 0.091 0.000 0.986 78 N HN 0.671 nan 8.380 nan 0.000 0.429 79 A N 0.826 123.604 122.820 -0.070 0.000 2.019 79 A HA -0.050 4.259 4.320 -0.017 0.000 0.219 79 A C 1.594 178.980 177.584 -0.331 0.000 1.164 79 A CA 0.990 52.919 52.037 -0.179 0.000 0.644 79 A CB -0.371 18.455 19.000 -0.290 0.000 0.805 79 A HN 0.243 nan 8.150 nan 0.000 0.449 80 L N -0.972 120.083 121.223 -0.280 0.000 2.791 80 L HA 0.303 4.632 4.340 -0.017 0.000 0.239 80 L C 1.308 178.097 176.870 -0.135 0.000 1.203 80 L CA 0.219 54.904 54.840 -0.258 0.000 1.002 80 L CB -0.506 41.389 42.059 -0.273 0.000 1.295 80 L HN 0.477 nan 8.230 nan 0.000 0.504 81 G N 0.612 109.365 108.800 -0.079 0.000 2.249 81 G HA2 -0.218 3.732 3.960 -0.017 0.000 0.273 81 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.273 81 G C 0.960 175.834 174.900 -0.044 0.000 1.036 81 G CA 0.461 45.541 45.100 -0.033 0.000 0.824 81 G HN 0.750 nan 8.290 nan 0.000 0.504 82 G N -2.117 106.633 108.800 -0.084 0.000 2.194 82 G HA2 -0.181 3.768 3.960 -0.017 0.000 0.236 82 G HA3 -0.181 3.768 3.960 -0.017 0.000 0.236 82 G C 0.524 175.240 174.900 -0.307 0.000 0.987 82 G CA 0.425 45.431 45.100 -0.156 0.000 0.635 82 G HN 1.214 nan 8.290 nan 0.000 0.520 83 L N 1.294 122.338 121.223 -0.297 0.000 2.456 83 L HA 0.340 4.670 4.340 -0.017 0.000 0.257 83 L C -0.269 176.160 176.870 -0.735 0.000 1.162 83 L CA -1.603 52.989 54.840 -0.412 0.000 0.808 83 L CB 0.824 42.713 42.059 -0.283 0.000 1.136 83 L HN -0.093 nan 8.230 nan 0.000 0.466 84 P HA -0.089 nan 4.420 nan 0.000 0.226 84 P C 0.988 177.990 177.300 -0.498 0.000 1.153 84 P CA 1.281 63.946 63.100 -0.725 0.000 0.777 84 P CB 0.182 31.293 31.700 -0.983 0.000 0.794 85 G N 1.659 110.102 108.800 -0.594 0.000 2.665 85 G HA2 -0.273 3.676 3.960 -0.017 0.000 0.326 85 G HA3 -0.273 3.676 3.960 -0.017 0.000 0.326 85 G C -1.311 173.305 174.900 -0.473 0.000 1.231 85 G CA 1.154 45.943 45.100 -0.518 0.000 0.992 85 G HN 0.223 nan 8.290 nan 0.000 0.549 86 P HA 0.061 nan 4.420 nan 0.000 0.234 86 P C 0.326 177.402 177.300 -0.374 0.000 1.167 86 P CA 1.351 64.151 63.100 -0.500 0.000 0.763 86 P CB -0.138 31.214 31.700 -0.580 0.000 0.835 87 Y N -1.621 118.701 120.300 0.037 0.000 2.658 87 Y HA 0.219 4.764 4.550 -0.008 0.000 0.276 87 Y C 1.901 177.918 175.900 0.195 0.000 1.167 87 Y CA -1.187 57.061 58.100 0.247 0.000 1.230 87 Y CB -0.965 37.711 38.460 0.360 0.000 1.144 87 Y HN -0.168 nan 8.280 nan 0.000 0.529 88 I N 1.191 121.767 120.570 0.010 0.000 2.264 88 I HA -0.255 3.904 4.170 -0.017 0.000 0.248 88 I C 2.387 178.536 176.117 0.053 0.000 1.111 88 I CA 1.563 62.832 61.300 -0.053 0.000 1.382 88 I CB -0.258 37.601 38.000 -0.234 0.000 1.060 88 I HN 0.205 nan 8.210 nan 0.000 0.418 89 K N -0.350 119.991 120.400 -0.099 0.000 2.074 89 K HA -0.247 4.062 4.320 -0.017 0.000 0.209 89 K C 2.085 178.544 176.600 -0.234 0.000 1.048 89 K CA 2.405 58.516 56.287 -0.293 0.000 0.926 89 K CB -0.482 31.595 32.500 -0.705 0.000 0.713 89 K HN 0.496 nan 8.250 nan 0.000 0.444 90 W N -0.584 120.818 121.300 0.170 0.000 2.453 90 W HA 0.059 4.716 4.660 -0.005 0.000 0.289 90 W C 1.836 178.360 176.519 0.008 0.000 1.215 90 W CA -0.199 57.188 57.345 0.070 0.000 1.297 90 W CB -0.333 29.141 29.460 0.024 0.000 1.113 90 W HN -0.030 nan 8.180 nan 0.000 0.551 91 F N -0.044 120.034 119.950 0.213 0.000 2.113 91 F HA -0.180 4.336 4.527 -0.019 0.000 0.297 91 F C 2.380 178.248 175.800 0.113 0.000 1.103 91 F CA 1.010 59.088 58.000 0.131 0.000 1.248 91 F CB -1.153 37.884 39.000 0.063 0.000 0.999 91 F HN -0.230 nan 8.300 nan 0.000 0.475 92 L N 0.647 122.039 121.223 0.281 0.000 2.081 92 L HA -0.244 4.085 4.340 -0.017 0.000 0.212 92 L C 2.137 179.097 176.870 0.150 0.000 1.080 92 L CA 1.880 56.844 54.840 0.207 0.000 0.754 92 L CB -0.833 41.347 42.059 0.201 0.000 0.893 92 L HN 0.210 nan 8.230 nan 0.000 0.433 93 E N -1.008 119.267 120.200 0.125 0.000 2.051 93 E HA -0.211 4.128 4.350 -0.017 0.000 0.192 93 E C 1.890 178.548 176.600 0.095 0.000 0.991 93 E CA 1.206 57.667 56.400 0.101 0.000 0.799 93 E CB 0.118 29.892 29.700 0.122 0.000 0.748 93 E HN 0.396 nan 8.360 nan 0.000 0.449 94 K N -0.148 120.306 120.400 0.090 0.000 2.137 94 K HA 0.009 4.319 4.320 -0.017 0.000 0.202 94 K C 2.137 178.784 176.600 0.079 0.000 1.052 94 K CA 0.605 56.928 56.287 0.060 0.000 0.961 94 K CB 0.057 32.562 32.500 0.008 0.000 0.741 94 K HN 0.241 nan 8.250 nan 0.000 0.452 95 L N 0.574 121.866 121.223 0.116 0.000 2.354 95 L HA 0.038 4.367 4.340 -0.017 0.000 0.212 95 L C -0.060 176.894 176.870 0.139 0.000 1.091 95 L CA 0.060 54.983 54.840 0.138 0.000 0.828 95 L CB -0.028 42.148 42.059 0.196 0.000 0.973 95 L HN 0.067 nan 8.230 nan 0.000 0.461 96 K N -1.949 118.537 120.400 0.143 0.000 1.154 96 K HA -0.195 4.114 4.320 -0.017 0.000 0.809 96 K C -2.146 174.559 176.600 0.175 0.000 2.382 96 K CA 0.219 56.592 56.287 0.142 0.000 1.525 96 K CB -1.873 30.695 32.500 0.113 0.000 2.768 96 K HN -0.173 nan 8.250 nan 0.000 0.182 97 P HA -0.169 nan 4.420 nan 0.000 0.215 97 P C 1.320 178.732 177.300 0.186 0.000 1.157 97 P CA 1.433 64.651 63.100 0.195 0.000 0.874 97 P CB 0.121 31.922 31.700 0.169 0.000 0.790 98 E N -0.653 119.639 120.200 0.153 0.000 2.070 98 E HA -0.165 4.175 4.350 -0.017 0.000 0.197 98 E C 2.244 178.951 176.600 0.178 0.000 1.004 98 E CA 1.897 58.391 56.400 0.157 0.000 0.805 98 E CB -1.102 28.669 29.700 0.118 0.000 0.744 98 E HN 0.254 nan 8.360 nan 0.000 0.451 99 G N 0.877 109.773 108.800 0.160 0.000 2.408 99 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.217 99 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.217 99 G C 1.759 176.774 174.900 0.192 0.000 1.150 99 G CA 0.337 45.532 45.100 0.157 0.000 0.776 99 G HN 0.152 nan 8.290 nan 0.000 0.542 100 L N -0.321 121.042 121.223 0.234 0.000 2.083 100 L HA -0.111 4.219 4.340 -0.017 0.000 0.209 100 L C 2.640 179.651 176.870 0.235 0.000 1.083 100 L CA 1.538 56.555 54.840 0.296 0.000 0.752 100 L CB -0.388 41.875 42.059 0.340 0.000 0.899 100 L HN 0.345 nan 8.230 nan 0.000 0.433 101 H N -0.316 118.808 119.070 0.091 0.000 2.395 101 H HA -0.125 4.421 4.556 -0.017 0.000 0.299 101 H C 2.284 177.632 175.328 0.032 0.000 1.070 101 H CA 1.419 57.472 56.048 0.008 0.000 1.356 101 H CB 0.140 29.908 29.762 0.011 0.000 1.401 101 H HN 0.248 nan 8.280 nan 0.000 0.524 102 Q N -0.461 119.303 119.800 -0.061 0.000 2.135 102 Q HA -0.131 4.198 4.340 -0.017 0.000 0.204 102 Q C 2.051 178.032 176.000 -0.033 0.000 0.981 102 Q CA 1.232 56.987 55.803 -0.081 0.000 0.856 102 Q CB -0.119 28.641 28.738 0.036 0.000 0.902 102 Q HN 0.387 nan 8.270 nan 0.000 0.425 103 L N 0.178 121.435 121.223 0.056 0.000 2.349 103 L HA -0.140 4.190 4.340 -0.017 0.000 0.220 103 L C 1.322 178.278 176.870 0.143 0.000 1.130 103 L CA 1.501 56.423 54.840 0.137 0.000 0.791 103 L CB 0.055 42.248 42.059 0.225 0.000 0.918 103 L HN 0.185 nan 8.230 nan 0.000 0.444 104 L N -1.579 119.659 121.223 0.026 0.000 2.818 104 L HA 0.258 4.587 4.340 -0.017 0.000 0.243 104 L C 2.108 179.024 176.870 0.076 0.000 1.185 104 L CA 0.294 55.192 54.840 0.098 0.000 0.988 104 L CB -0.435 41.553 42.059 -0.117 0.000 1.292 104 L HN 0.150 nan 8.230 nan 0.000 0.519 105 A N 0.687 123.499 122.820 -0.013 0.000 1.986 105 A HA -0.141 4.168 4.320 -0.017 0.000 0.220 105 A C 2.135 179.703 177.584 -0.027 0.000 1.171 105 A CA 1.968 53.968 52.037 -0.060 0.000 0.640 105 A CB -0.608 18.358 19.000 -0.057 0.000 0.811 105 A HN 0.455 nan 8.150 nan 0.000 0.451 106 G N -2.425 106.359 108.800 -0.026 0.000 3.042 106 G HA2 0.389 4.339 3.960 -0.017 0.000 0.212 106 G HA3 0.389 4.339 3.960 -0.017 0.000 0.212 106 G C -0.002 174.693 174.900 -0.341 0.000 1.166 106 G CA -0.299 44.682 45.100 -0.199 0.000 0.767 106 G HN 0.279 nan 8.290 nan 0.000 0.546 107 F N 0.193 120.121 119.950 -0.037 0.000 2.458 107 F HA 0.385 4.900 4.527 -0.019 0.000 0.336 107 F C 1.246 177.025 175.800 -0.035 0.000 1.114 107 F CA -0.857 57.126 58.000 -0.029 0.000 0.987 107 F CB 2.027 41.011 39.000 -0.026 0.000 1.130 107 F HN 0.023 nan 8.300 nan 0.000 0.458 108 E N 0.276 120.555 120.200 0.132 0.000 2.077 108 E HA -0.188 4.152 4.350 -0.017 0.000 0.193 108 E C 0.148 176.792 176.600 0.072 0.000 0.989 108 E CA 0.944 57.388 56.400 0.074 0.000 0.800 108 E CB 0.074 29.804 29.700 0.050 0.000 0.746 108 E HN 0.420 nan 8.360 nan 0.000 0.452 109 D N 0.379 120.838 120.400 0.098 0.000 2.325 109 D HA 0.006 4.635 4.640 -0.017 0.000 0.251 109 D C 0.273 176.568 176.300 -0.007 0.000 1.196 109 D CA 0.118 54.144 54.000 0.043 0.000 0.866 109 D CB 0.681 41.508 40.800 0.045 0.000 1.101 109 D HN -0.151 nan 8.370 nan 0.000 0.476 110 K N 1.414 121.792 120.400 -0.037 0.000 2.358 110 K HA 0.071 4.381 4.320 -0.017 0.000 0.200 110 K C 0.723 177.247 176.600 -0.125 0.000 1.030 110 K CA -0.174 56.052 56.287 -0.101 0.000 1.097 110 K CB 0.097 32.561 32.500 -0.061 0.000 0.862 110 K HN 0.410 nan 8.250 nan 0.000 0.534 111 S N 0.702 116.364 115.700 -0.063 0.000 2.593 111 S HA 0.618 5.078 4.470 -0.017 0.000 0.269 111 S C 0.237 174.842 174.600 0.007 0.000 1.334 111 S CA -0.417 57.768 58.200 -0.026 0.000 1.015 111 S CB 1.508 64.718 63.200 0.018 0.000 0.912 111 S HN 0.239 nan 8.310 nan 0.000 0.541 112 A N 0.712 123.590 122.820 0.096 0.000 2.564 112 A HA 0.725 5.034 4.320 -0.017 0.000 0.291 112 A C -1.637 176.129 177.584 0.303 0.000 1.102 112 A CA -1.057 51.075 52.037 0.158 0.000 0.660 112 A CB 0.669 19.773 19.000 0.172 0.000 1.283 112 A HN 1.551 nan 8.150 nan 0.000 0.430 113 Y N -1.803 118.556 120.300 0.099 0.000 2.477 113 Y HA 0.822 5.362 4.550 -0.017 0.000 0.347 113 Y C -0.085 175.721 175.900 -0.158 0.000 0.981 113 Y CA -0.945 57.197 58.100 0.070 0.000 1.033 113 Y CB 1.567 40.054 38.460 0.045 0.000 1.245 113 Y HN 1.083 nan 8.280 nan 0.000 0.455 114 A N 4.096 126.820 122.820 -0.161 0.000 2.289 114 A HA 0.606 4.916 4.320 -0.017 0.000 0.298 114 A C -1.380 176.162 177.584 -0.069 0.000 1.208 114 A CA -0.550 51.225 52.037 -0.437 0.000 0.845 114 A CB 0.619 19.240 19.000 -0.631 0.000 1.125 114 A HN 0.800 nan 8.150 nan 0.000 0.517 115 L N 3.598 124.757 121.223 -0.107 0.000 2.333 115 L HA 0.659 4.988 4.340 -0.017 0.000 0.280 115 L C -0.699 176.186 176.870 0.024 0.000 1.004 115 L CA -0.389 54.489 54.840 0.063 0.000 0.820 115 L CB 1.332 43.460 42.059 0.115 0.000 1.247 115 L HN 0.741 nan 8.230 nan 0.000 0.416 116 C N 3.876 123.253 119.300 0.130 0.000 2.340 116 C HA 0.840 5.289 4.460 -0.017 0.000 0.323 116 C C -0.315 174.710 174.990 0.060 0.000 1.260 116 C CA -0.066 59.021 59.018 0.115 0.000 1.464 116 C CB 0.512 28.413 27.740 0.267 0.000 2.156 116 C HN 0.946 nan 8.230 nan 0.000 0.476 117 T N 6.487 121.023 114.554 -0.030 0.000 2.815 117 T HA 0.484 4.824 4.350 -0.017 0.000 0.289 117 T C -0.727 173.945 174.700 -0.048 0.000 1.000 117 T CA 0.015 62.128 62.100 0.021 0.000 0.958 117 T CB 0.443 69.324 68.868 0.022 0.000 0.944 117 T HN 0.497 nan 8.240 nan 0.000 0.442 118 F N 1.946 121.974 119.950 0.131 0.000 2.377 118 F HA 0.673 5.190 4.527 -0.016 0.000 0.328 118 F C 0.650 176.550 175.800 0.167 0.000 1.094 118 F CA -0.707 57.383 58.000 0.151 0.000 1.093 118 F CB 1.117 40.207 39.000 0.150 0.000 1.214 118 F HN 0.599 nan 8.300 nan 0.000 0.518 119 A N 3.604 126.644 122.820 0.367 0.000 2.375 119 A HA 0.690 5.000 4.320 -0.017 0.000 0.295 119 A C -1.950 175.795 177.584 0.267 0.000 1.066 119 A CA -0.548 51.633 52.037 0.239 0.000 0.722 119 A CB 1.084 20.172 19.000 0.148 0.000 1.206 119 A HN 0.636 nan 8.150 nan 0.000 0.435 120 L N 2.182 123.563 121.223 0.262 0.000 2.334 120 L HA 0.878 5.208 4.340 -0.017 0.000 0.276 120 L C 0.094 177.077 176.870 0.188 0.000 1.014 120 L CA 0.174 55.176 54.840 0.269 0.000 0.815 120 L CB 1.965 44.264 42.059 0.401 0.000 1.268 120 L HN 0.753 nan 8.230 nan 0.000 0.428 121 S N 0.736 116.539 115.700 0.172 0.000 2.667 121 S HA 0.519 4.979 4.470 -0.017 0.000 0.292 121 S C 0.811 175.491 174.600 0.133 0.000 1.126 121 S CA 0.167 58.446 58.200 0.130 0.000 0.881 121 S CB 1.439 64.703 63.200 0.107 0.000 1.132 121 S HN 0.892 nan 8.310 nan 0.000 0.492 122 T N -0.427 114.191 114.554 0.107 0.000 2.937 122 T HA 0.233 4.572 4.350 -0.017 0.000 0.260 122 T C 0.977 175.730 174.700 0.088 0.000 1.051 122 T CA 0.827 62.989 62.100 0.102 0.000 1.141 122 T CB -0.592 68.326 68.868 0.083 0.000 0.879 122 T HN 0.891 nan 8.240 nan 0.000 0.459 123 G N 1.790 110.636 108.800 0.077 0.000 3.565 123 G HA2 0.444 4.394 3.960 -0.017 0.000 0.346 123 G HA3 0.444 4.394 3.960 -0.017 0.000 0.346 123 G C -1.353 173.582 174.900 0.057 0.000 1.363 123 G CA -0.578 44.566 45.100 0.072 0.000 1.134 123 G HN 0.406 nan 8.290 nan 0.000 0.471 124 D N 3.246 123.677 120.400 0.053 0.000 2.339 124 D HA 0.351 4.981 4.640 -0.017 0.000 0.241 124 D C -1.435 174.890 176.300 0.041 0.000 1.183 124 D CA -1.519 52.507 54.000 0.043 0.000 0.859 124 D CB 1.682 42.505 40.800 0.038 0.000 1.067 124 D HN 0.151 nan 8.370 nan 0.000 0.484 125 P HA 0.046 nan 4.420 nan 0.000 0.272 125 P C -0.231 177.086 177.300 0.029 0.000 1.254 125 P CA -0.295 62.827 63.100 0.036 0.000 0.795 125 P CB 0.340 32.062 31.700 0.036 0.000 1.022 126 S N -2.731 112.985 115.700 0.026 0.000 3.587 126 S HA -0.174 4.286 4.470 -0.017 0.000 0.337 126 S C 0.122 174.734 174.600 0.020 0.000 1.119 126 S CA 0.835 59.047 58.200 0.020 0.000 0.976 126 S CB -1.847 61.364 63.200 0.018 0.000 0.922 126 S HN 0.734 nan 8.310 nan 0.000 0.503 127 Q N -0.062 119.752 119.800 0.023 0.000 2.567 127 Q HA 0.271 4.600 4.340 -0.017 0.000 0.233 127 Q C -2.819 173.195 176.000 0.024 0.000 0.833 127 Q CA -1.315 54.502 55.803 0.024 0.000 0.844 127 Q CB 1.554 30.311 28.738 0.031 0.000 1.423 127 Q HN 0.135 nan 8.270 nan 0.000 0.442 128 P HA -0.088 nan 4.420 nan 0.000 0.269 128 P C -0.644 176.659 177.300 0.004 0.000 1.185 128 P CA 0.036 63.137 63.100 0.001 0.000 0.769 128 P CB 0.513 32.203 31.700 -0.017 0.000 0.809 129 V N 3.717 123.630 119.914 -0.002 0.000 2.465 129 V HA 0.277 4.386 4.120 -0.017 0.000 0.279 129 V C 0.768 176.824 176.094 -0.063 0.000 1.045 129 V CA -0.326 61.975 62.300 0.002 0.000 0.938 129 V CB 0.917 32.753 31.823 0.023 0.000 0.986 129 V HN 0.409 nan 8.190 nan 0.000 0.467 130 R N 4.219 124.661 120.500 -0.096 0.000 2.294 130 R HA 0.562 4.892 4.340 -0.017 0.000 0.319 130 R C -1.040 175.008 176.300 -0.420 0.000 0.984 130 R CA -0.512 55.405 56.100 -0.305 0.000 0.861 130 R CB 1.174 31.239 30.300 -0.392 0.000 1.104 130 R HN 0.638 nan 8.270 nan 0.000 0.451 131 L N 4.790 125.708 121.223 -0.508 0.000 2.309 131 L HA 0.504 4.833 4.340 -0.017 0.000 0.282 131 L C -0.618 175.852 176.870 -0.666 0.000 1.036 131 L CA -0.602 54.011 54.840 -0.379 0.000 0.806 131 L CB 0.967 42.924 42.059 -0.171 0.000 1.220 131 L HN 0.397 nan 8.230 nan 0.000 0.429 132 F N 1.772 121.763 119.950 0.069 0.000 2.477 132 F HA 0.554 5.071 4.527 -0.017 0.000 0.335 132 F C 0.262 176.138 175.800 0.127 0.000 1.130 132 F CA -0.621 57.424 58.000 0.075 0.000 0.948 132 F CB 1.423 40.470 39.000 0.077 0.000 1.154 132 F HN 0.313 nan 8.300 nan 0.000 0.439 133 R N 1.089 121.716 120.500 0.213 0.000 2.668 133 R HA 0.871 5.201 4.340 -0.017 0.000 0.279 133 R C -0.334 176.064 176.300 0.163 0.000 0.976 133 R CA -1.086 55.108 56.100 0.156 0.000 0.978 133 R CB 2.027 32.376 30.300 0.081 0.000 1.133 133 R HN 0.874 nan 8.270 nan 0.000 0.484 134 G N 1.118 110.013 108.800 0.158 0.000 2.760 134 G HA2 0.421 4.371 3.960 -0.017 0.000 0.296 134 G HA3 0.421 4.371 3.960 -0.017 0.000 0.296 134 G C -1.662 173.348 174.900 0.184 0.000 1.427 134 G CA -0.759 44.435 45.100 0.156 0.000 1.109 134 G HN 0.562 nan 8.290 nan 0.000 0.553 135 R N 0.319 120.926 120.500 0.178 0.000 2.686 135 R HA 0.839 5.169 4.340 -0.017 0.000 0.286 135 R C -1.390 175.062 176.300 0.253 0.000 0.969 135 R CA -0.576 55.647 56.100 0.205 0.000 0.898 135 R CB 2.303 32.676 30.300 0.123 0.000 1.183 135 R HN 0.342 nan 8.270 nan 0.000 0.456 136 T N 1.927 116.678 114.554 0.328 0.000 2.881 136 T HA 0.363 4.703 4.350 -0.017 0.000 0.290 136 T C -0.913 174.055 174.700 0.447 0.000 1.000 136 T CA -0.562 61.777 62.100 0.398 0.000 0.978 136 T CB 1.762 70.956 68.868 0.543 0.000 0.997 136 T HN 0.607 nan 8.240 nan 0.000 0.443 137 S N 1.510 117.432 115.700 0.370 0.000 2.585 137 S HA 0.892 5.351 4.470 -0.017 0.000 0.277 137 S C 0.550 175.312 174.600 0.270 0.000 1.241 137 S CA -0.487 57.911 58.200 0.330 0.000 1.041 137 S CB 1.541 64.853 63.200 0.187 0.000 0.987 137 S HN 1.031 nan 8.310 nan 0.000 0.512 138 G N 1.328 110.214 108.800 0.142 0.000 2.588 138 G HA2 0.656 4.605 3.960 -0.017 0.000 0.281 138 G HA3 0.656 4.605 3.960 -0.017 0.000 0.281 138 G C -1.798 172.954 174.900 -0.248 0.000 1.223 138 G CA -0.916 43.991 45.100 -0.322 0.000 0.871 138 G HN 0.782 nan 8.290 nan 0.000 0.492 139 R N -1.187 119.044 120.500 -0.447 0.000 2.710 139 R HA 0.653 4.983 4.340 -0.017 0.000 0.270 139 R C -1.506 174.642 176.300 -0.253 0.000 1.021 139 R CA -0.960 54.995 56.100 -0.242 0.000 0.889 139 R CB 1.422 31.622 30.300 -0.167 0.000 1.243 139 R HN 0.348 nan 8.270 nan 0.000 0.464 140 I N 3.095 123.553 120.570 -0.186 0.000 2.312 140 I HA 0.262 4.421 4.170 -0.017 0.000 0.291 140 I C 0.710 176.781 176.117 -0.077 0.000 1.031 140 I CA -0.594 60.615 61.300 -0.151 0.000 1.293 140 I CB 0.934 38.709 38.000 -0.374 0.000 1.403 140 I HN 0.605 nan 8.210 nan 0.000 0.484 141 V N 3.466 123.296 119.914 -0.139 0.000 3.204 141 V HA 0.905 5.014 4.120 -0.017 0.000 0.316 141 V C 0.436 176.123 176.094 -0.677 0.000 1.160 141 V CA -1.208 60.908 62.300 -0.306 0.000 1.044 141 V CB 1.349 33.048 31.823 -0.208 0.000 1.136 141 V HN 0.744 nan 8.190 nan 0.000 0.455 142 A N 1.213 123.527 122.820 -0.843 0.000 2.531 142 A HA 0.516 4.825 4.320 -0.017 0.000 0.236 142 A C -2.250 175.193 177.584 -0.234 0.000 1.062 142 A CA -0.753 50.924 52.037 -0.600 0.000 0.760 142 A CB -1.064 17.750 19.000 -0.309 0.000 0.995 142 A HN 0.828 nan 8.150 nan 0.000 0.501 143 P HA 0.151 nan 4.420 nan 0.000 0.261 143 P C -0.322 176.972 177.300 -0.010 0.000 1.183 143 P CA 0.627 63.722 63.100 -0.008 0.000 0.761 143 P CB 0.324 32.049 31.700 0.042 0.000 0.785 144 R N 2.460 122.962 120.500 0.004 0.000 2.686 144 R HA 0.704 5.034 4.340 -0.017 0.000 0.283 144 R C -0.403 175.917 176.300 0.033 0.000 0.978 144 R CA -0.485 55.620 56.100 0.008 0.000 0.897 144 R CB 2.203 32.497 30.300 -0.009 0.000 1.192 144 R HN 0.742 nan 8.270 nan 0.000 0.457 145 G N 0.346 109.166 108.800 0.032 0.000 2.712 145 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.686 145 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.686 145 G C 0.327 175.254 174.900 0.045 0.000 1.181 145 G CA -0.412 44.713 45.100 0.042 0.000 0.762 145 G HN 0.875 nan 8.290 nan 0.000 0.641 146 C N -0.478 118.846 119.300 0.040 0.000 2.926 146 C HA 0.485 4.934 4.460 -0.017 0.000 0.272 146 C C 0.824 175.838 174.990 0.040 0.000 1.249 146 C CA -0.057 58.982 59.018 0.036 0.000 1.691 146 C CB -0.820 26.935 27.740 0.026 0.000 1.983 146 C HN 0.678 nan 8.230 nan 0.000 0.615 147 Q N 2.797 122.627 119.800 0.049 0.000 2.348 147 Q HA 0.170 4.500 4.340 -0.017 0.000 0.251 147 Q C -0.898 175.146 176.000 0.073 0.000 1.113 147 Q CA 0.137 55.971 55.803 0.052 0.000 0.902 147 Q CB 0.372 29.143 28.738 0.055 0.000 1.333 147 Q HN 0.475 nan 8.270 nan 0.000 0.457 148 D N 3.324 123.758 120.400 0.058 0.000 2.356 148 D HA 0.007 4.637 4.640 -0.017 0.000 0.272 148 D C -0.890 175.480 176.300 0.117 0.000 1.337 148 D CA 0.810 54.853 54.000 0.072 0.000 0.970 148 D CB -0.083 40.740 40.800 0.038 0.000 1.092 148 D HN 0.467 nan 8.370 nan 0.000 0.516 149 F N 1.775 121.683 119.950 -0.069 0.000 3.090 149 F HA 0.346 4.862 4.527 -0.018 0.000 0.381 149 F C 1.135 176.826 175.800 -0.181 0.000 1.231 149 F CA -0.575 57.347 58.000 -0.130 0.000 1.177 149 F CB 0.563 39.462 39.000 -0.168 0.000 1.598 149 F HN 0.521 nan 8.300 nan 0.000 0.589 150 G N 5.851 114.775 108.800 0.207 0.000 2.698 150 G HA2 -0.401 3.549 3.960 -0.017 0.000 0.337 150 G HA3 -0.401 3.549 3.960 -0.017 0.000 0.337 150 G C 0.802 175.701 174.900 -0.002 0.000 1.286 150 G CA 0.768 45.882 45.100 0.022 0.000 1.000 150 G HN 0.919 nan 8.290 nan 0.000 0.547 151 W N 0.595 121.889 121.300 -0.010 0.000 3.256 151 W HA 0.281 4.930 4.660 -0.017 0.000 0.269 151 W C 1.276 177.835 176.519 0.068 0.000 1.310 151 W CA 0.636 57.999 57.345 0.029 0.000 1.673 151 W CB -0.441 29.021 29.460 0.004 0.000 1.115 151 W HN 0.300 nan 8.180 nan 0.000 0.686 152 D N 2.595 122.960 120.400 -0.058 0.000 2.149 152 D HA -0.181 4.448 4.640 -0.017 0.000 0.194 152 D C -0.672 175.788 176.300 0.267 0.000 1.001 152 D CA 1.997 56.064 54.000 0.111 0.000 0.849 152 D CB -1.530 39.257 40.800 -0.021 0.000 0.939 152 D HN 0.152 nan 8.370 nan 0.000 0.449 153 P HA -0.056 nan 4.420 nan 0.000 0.222 153 P C 1.474 178.859 177.300 0.142 0.000 1.147 153 P CA 0.927 64.115 63.100 0.147 0.000 0.790 153 P CB -0.166 31.602 31.700 0.112 0.000 0.780 154 C N -4.437 114.992 119.300 0.215 0.000 2.791 154 C HA 0.369 4.818 4.460 -0.017 0.000 0.270 154 C C 0.596 175.691 174.990 0.173 0.000 1.257 154 C CA -0.791 58.322 59.018 0.158 0.000 1.699 154 C CB -2.090 25.768 27.740 0.197 0.000 1.904 154 C HN 0.014 nan 8.230 nan 0.000 0.603 155 F N 2.499 122.492 119.950 0.071 0.000 2.426 155 F HA 0.513 5.030 4.527 -0.017 0.000 0.348 155 F C -0.182 175.520 175.800 -0.165 0.000 1.124 155 F CA -0.620 57.362 58.000 -0.029 0.000 1.008 155 F CB 0.864 39.924 39.000 0.100 0.000 1.139 155 F HN 0.289 nan 8.300 nan 0.000 0.452 156 Q N 9.148 128.498 119.800 -0.750 0.000 2.357 156 Q HA 0.430 4.759 4.340 -0.017 0.000 0.266 156 Q C -2.727 172.774 176.000 -0.832 0.000 1.021 156 Q CA -2.526 52.914 55.803 -0.606 0.000 0.784 156 Q CB 1.708 30.260 28.738 -0.310 0.000 1.243 156 Q HN 0.330 nan 8.270 nan 0.000 0.465 157 P HA 0.049 nan 4.420 nan 0.000 0.275 157 P C -0.791 176.474 177.300 -0.059 0.000 1.227 157 P CA -0.149 62.733 63.100 -0.362 0.000 0.781 157 P CB 0.853 32.567 31.700 0.023 0.000 0.906 158 D N 1.512 121.904 120.400 -0.014 0.000 2.472 158 D HA 0.199 4.829 4.640 -0.017 0.000 0.237 158 D C 1.650 177.982 176.300 0.054 0.000 1.141 158 D CA 1.499 55.506 54.000 0.011 0.000 0.875 158 D CB 0.010 40.822 40.800 0.021 0.000 1.192 158 D HN 0.727 nan 8.370 nan 0.000 0.450 159 G N 0.978 109.734 108.800 -0.074 0.000 2.175 159 G HA2 -0.249 3.700 3.960 -0.017 0.000 0.244 159 G HA3 -0.249 3.700 3.960 -0.017 0.000 0.244 159 G C -0.275 174.273 174.900 -0.585 0.000 0.982 159 G CA 0.070 44.986 45.100 -0.307 0.000 0.641 159 G HN 0.468 nan 8.290 nan 0.000 0.527 160 Y N -1.207 119.079 120.300 -0.023 0.000 2.562 160 Y HA 0.666 5.205 4.550 -0.017 0.000 0.345 160 Y C 0.626 176.500 175.900 -0.044 0.000 1.045 160 Y CA -1.044 57.045 58.100 -0.019 0.000 1.028 160 Y CB 1.518 39.980 38.460 0.004 0.000 1.297 160 Y HN -0.101 nan 8.280 nan 0.000 0.463 161 E N 0.644 120.918 120.200 0.123 0.000 2.472 161 E HA 0.028 4.368 4.350 -0.017 0.000 0.196 161 E C -0.398 176.219 176.600 0.028 0.000 1.033 161 E CA 0.284 56.709 56.400 0.042 0.000 0.886 161 E CB 0.445 30.159 29.700 0.023 0.000 0.944 161 E HN 0.752 nan 8.360 nan 0.000 0.492 162 Q N -0.304 119.527 119.800 0.052 0.000 2.351 162 Q HA 0.497 4.827 4.340 -0.017 0.000 0.273 162 Q C 0.089 176.088 176.000 -0.001 0.000 1.077 162 Q CA -0.828 54.989 55.803 0.023 0.000 0.843 162 Q CB 1.092 29.852 28.738 0.037 0.000 1.367 162 Q HN -0.101 nan 8.270 nan 0.000 0.449 163 T N -1.785 112.765 114.554 -0.006 0.000 2.788 163 T HA 0.105 4.444 4.350 -0.017 0.000 0.287 163 T C 0.685 175.450 174.700 0.107 0.000 1.007 163 T CA -0.359 61.735 62.100 -0.010 0.000 1.005 163 T CB 0.177 69.059 68.868 0.023 0.000 1.012 163 T HN 0.516 nan 8.240 nan 0.000 0.530 164 Y N 0.773 121.150 120.300 0.129 0.000 2.207 164 Y HA -0.008 4.532 4.550 -0.018 0.000 0.287 164 Y C 2.946 178.870 175.900 0.041 0.000 1.156 164 Y CA 0.990 59.145 58.100 0.091 0.000 1.182 164 Y CB -1.460 37.078 38.460 0.131 0.000 0.979 164 Y HN 0.844 nan 8.280 nan 0.000 0.521 165 A N -0.349 122.595 122.820 0.208 0.000 2.067 165 A HA -0.140 4.170 4.320 -0.017 0.000 0.219 165 A C 2.096 179.731 177.584 0.086 0.000 1.158 165 A CA 1.425 53.536 52.037 0.124 0.000 0.661 165 A CB -0.452 18.612 19.000 0.107 0.000 0.801 165 A HN 0.514 nan 8.150 nan 0.000 0.452 166 E N -0.729 119.520 120.200 0.081 0.000 2.170 166 E HA 0.051 4.391 4.350 -0.017 0.000 0.191 166 E C 0.291 176.919 176.600 0.047 0.000 0.981 166 E CA -0.004 56.428 56.400 0.053 0.000 0.830 166 E CB -0.092 29.632 29.700 0.041 0.000 0.775 166 E HN 0.607 nan 8.360 nan 0.000 0.470 167 M N 2.075 121.711 119.600 0.060 0.000 2.245 167 M HA 0.084 4.554 4.480 -0.017 0.000 0.344 167 M C -2.202 174.110 176.300 0.019 0.000 1.170 167 M CA -1.661 53.659 55.300 0.034 0.000 1.135 167 M CB 0.090 32.711 32.600 0.035 0.000 1.574 167 M HN -0.217 nan 8.290 nan 0.000 0.452 168 P HA 0.008 nan 4.420 nan 0.000 0.269 168 P C -0.081 177.206 177.300 -0.022 0.000 1.217 168 P CA -0.003 63.092 63.100 -0.008 0.000 0.783 168 P CB 0.562 32.254 31.700 -0.013 0.000 0.898 169 K N 1.953 122.339 120.400 -0.023 0.000 2.097 169 K HA -0.105 4.205 4.320 -0.017 0.000 0.206 169 K C 1.911 178.477 176.600 -0.058 0.000 1.049 169 K CA 1.866 58.131 56.287 -0.036 0.000 0.933 169 K CB -1.090 31.393 32.500 -0.028 0.000 0.717 169 K HN 0.460 nan 8.250 nan 0.000 0.442 170 A N 0.249 123.038 122.820 -0.052 0.000 2.015 170 A HA -0.165 4.145 4.320 -0.017 0.000 0.219 170 A C 2.070 179.596 177.584 -0.096 0.000 1.163 170 A CA 1.691 53.689 52.037 -0.065 0.000 0.646 170 A CB -0.384 18.588 19.000 -0.047 0.000 0.806 170 A HN 0.492 nan 8.150 nan 0.000 0.448 171 E N -0.203 119.941 120.200 -0.093 0.000 2.086 171 E HA -0.137 4.203 4.350 -0.017 0.000 0.190 171 E C 2.067 178.558 176.600 -0.182 0.000 0.975 171 E CA 0.929 57.253 56.400 -0.127 0.000 0.813 171 E CB -0.134 29.512 29.700 -0.091 0.000 0.768 171 E HN 0.563 nan 8.360 nan 0.000 0.457 172 K N 0.542 120.853 120.400 -0.150 0.000 2.032 172 K HA -0.155 4.154 4.320 -0.017 0.000 0.209 172 K C 1.523 177.976 176.600 -0.246 0.000 1.048 172 K CA 1.487 57.650 56.287 -0.207 0.000 0.927 172 K CB -0.080 32.294 32.500 -0.211 0.000 0.712 172 K HN 0.063 nan 8.250 nan 0.000 0.441 173 N N 0.216 118.806 118.700 -0.184 0.000 2.635 173 N HA -0.094 4.636 4.740 -0.017 0.000 0.191 173 N C 0.593 175.952 175.510 -0.251 0.000 1.155 173 N CA 0.855 53.821 53.050 -0.139 0.000 0.927 173 N CB 0.273 38.713 38.487 -0.077 0.000 0.976 173 N HN 0.279 nan 8.380 nan 0.000 0.448 174 A N -0.748 121.803 122.820 -0.447 0.000 2.469 174 A HA 0.262 4.572 4.320 -0.017 0.000 0.245 174 A C 1.278 178.249 177.584 -1.021 0.000 1.221 174 A CA 0.007 51.495 52.037 -0.915 0.000 0.946 174 A CB 0.425 19.125 19.000 -0.499 0.000 1.049 174 A HN 0.123 nan 8.150 nan 0.000 0.529 175 V N -2.996 116.619 119.914 -0.499 0.000 3.400 175 V HA 0.260 4.369 4.120 -0.017 0.000 0.281 175 V C 0.493 176.671 176.094 0.139 0.000 1.617 175 V CA 0.613 62.829 62.300 -0.140 0.000 1.044 175 V CB -0.464 31.231 31.823 -0.213 0.000 0.858 175 V HN 0.449 nan 8.190 nan 0.000 0.425 176 S N 0.619 116.355 115.700 0.060 0.000 2.632 176 S HA 0.340 4.799 4.470 -0.017 0.000 0.267 176 S C 1.276 175.957 174.600 0.135 0.000 1.276 176 S CA 0.609 58.810 58.200 0.001 0.000 0.998 176 S CB 0.856 63.766 63.200 -0.482 0.000 0.953 176 S HN 0.824 nan 8.310 nan 0.000 0.547 177 H N 0.805 120.015 119.070 0.234 0.000 2.362 177 H HA -0.184 4.362 4.556 -0.017 0.000 0.294 177 H C 2.096 177.520 175.328 0.159 0.000 1.113 177 H CA 1.902 58.071 56.048 0.201 0.000 1.253 177 H CB -0.272 29.599 29.762 0.180 0.000 1.363 177 H HN 0.630 nan 8.280 nan 0.000 0.494 178 R N -0.251 120.005 120.500 -0.407 0.000 2.090 178 R HA -0.104 4.226 4.340 -0.017 0.000 0.228 178 R C 2.056 178.391 176.300 0.058 0.000 1.110 178 R CA 1.132 57.168 56.100 -0.107 0.000 0.973 178 R CB -0.316 29.853 30.300 -0.218 0.000 0.869 178 R HN 0.444 nan 8.270 nan 0.000 0.440 179 F N 1.611 121.502 119.950 -0.099 0.000 2.126 179 F HA -0.183 4.334 4.527 -0.018 0.000 0.299 179 F C 2.003 177.813 175.800 0.015 0.000 1.096 179 F CA 1.459 59.431 58.000 -0.045 0.000 1.255 179 F CB -0.016 38.950 39.000 -0.058 0.000 0.997 179 F HN -0.097 nan 8.300 nan 0.000 0.479 180 R N 0.608 121.040 120.500 -0.114 0.000 2.092 180 R HA -0.019 4.310 4.340 -0.017 0.000 0.231 180 R C 2.432 178.678 176.300 -0.090 0.000 1.119 180 R CA 1.119 57.122 56.100 -0.162 0.000 0.970 180 R CB -1.239 29.121 30.300 0.100 0.000 0.864 180 R HN 0.452 nan 8.270 nan 0.000 0.440 181 A N 1.261 124.113 122.820 0.054 0.000 1.898 181 A HA -0.057 4.253 4.320 -0.017 0.000 0.216 181 A C 2.212 179.821 177.584 0.041 0.000 1.181 181 A CA 0.907 53.054 52.037 0.184 0.000 0.620 181 A CB -0.458 18.796 19.000 0.423 0.000 0.819 181 A HN 0.171 nan 8.150 nan 0.000 0.442 182 L N -0.637 120.517 121.223 -0.115 0.000 2.465 182 L HA -0.068 4.262 4.340 -0.017 0.000 0.224 182 L C 2.277 178.952 176.870 -0.324 0.000 1.145 182 L CA 0.047 54.673 54.840 -0.356 0.000 0.834 182 L CB -0.241 41.591 42.059 -0.378 0.000 0.944 182 L HN 0.359 nan 8.230 nan 0.000 0.451 183 L N -0.204 120.820 121.223 -0.332 0.000 2.068 183 L HA -0.115 4.215 4.340 -0.017 0.000 0.204 183 L C 2.371 179.168 176.870 -0.122 0.000 1.076 183 L CA 1.688 56.354 54.840 -0.291 0.000 0.753 183 L CB -0.523 41.280 42.059 -0.427 0.000 0.910 183 L HN 0.184 nan 8.230 nan 0.000 0.439 184 E N -0.706 119.462 120.200 -0.053 0.000 2.049 184 E HA -0.287 4.052 4.350 -0.017 0.000 0.198 184 E C 2.112 178.717 176.600 0.008 0.000 1.007 184 E CA 1.664 58.110 56.400 0.077 0.000 0.809 184 E CB -0.353 29.479 29.700 0.219 0.000 0.749 184 E HN 0.343 nan 8.360 nan 0.000 0.450 185 L N 1.439 122.490 121.223 -0.286 0.000 2.012 185 L HA -0.255 4.074 4.340 -0.017 0.000 0.210 185 L C 2.129 178.941 176.870 -0.096 0.000 1.073 185 L CA 1.868 56.279 54.840 -0.714 0.000 0.748 185 L CB -0.401 41.189 42.059 -0.781 0.000 0.891 185 L HN 0.095 nan 8.230 nan 0.000 0.431 186 Q N -0.886 118.894 119.800 -0.033 0.000 2.172 186 Q HA -0.177 4.153 4.340 -0.017 0.000 0.200 186 Q C 2.060 178.119 176.000 0.099 0.000 0.964 186 Q CA 1.503 57.372 55.803 0.110 0.000 0.855 186 Q CB -0.026 28.734 28.738 0.036 0.000 0.918 186 Q HN 0.651 nan 8.270 nan 0.000 0.444 187 E N -0.400 119.840 120.200 0.067 0.000 2.208 187 E HA -0.180 4.160 4.350 -0.017 0.000 0.193 187 E C 1.441 178.117 176.600 0.126 0.000 0.988 187 E CA 0.587 57.036 56.400 0.081 0.000 0.828 187 E CB 0.015 29.758 29.700 0.071 0.000 0.763 187 E HN 0.318 nan 8.360 nan 0.000 0.478 188 Y N 0.814 121.133 120.300 0.031 0.000 2.109 188 Y HA -0.107 4.433 4.550 -0.017 0.000 0.285 188 Y C 0.411 176.247 175.900 -0.107 0.000 1.131 188 Y CA 0.818 58.921 58.100 0.005 0.000 1.121 188 Y CB -0.328 38.186 38.460 0.089 0.000 0.987 188 Y HN -0.206 nan 8.280 nan 0.000 0.495 189 F N 0.689 120.509 119.950 -0.218 0.000 2.518 189 F HA 0.333 4.850 4.527 -0.018 0.000 0.359 189 F C 1.547 177.231 175.800 -0.193 0.000 1.118 189 F CA 1.082 58.898 58.000 -0.306 0.000 1.287 189 F CB 0.497 39.309 39.000 -0.314 0.000 1.132 189 F HN 0.353 nan 8.300 nan 0.000 0.587 190 G N 1.144 109.926 108.800 -0.030 0.000 2.148 190 G HA2 -0.350 3.599 3.960 -0.017 0.000 0.254 190 G HA3 -0.350 3.599 3.960 -0.017 0.000 0.254 190 G C 1.171 176.043 174.900 -0.046 0.000 0.981 190 G CA 0.552 45.633 45.100 -0.030 0.000 0.670 190 G HN 0.725 nan 8.290 nan 0.000 0.528 191 S N -1.084 114.558 115.700 -0.095 0.000 2.470 191 S HA 0.308 4.768 4.470 -0.017 0.000 0.225 191 S C 1.341 175.886 174.600 -0.093 0.000 1.006 191 S CA 0.271 58.422 58.200 -0.083 0.000 0.934 191 S CB -0.169 62.972 63.200 -0.098 0.000 0.778 191 S HN 0.371 nan 8.310 nan 0.000 0.517 192 L N 1.918 123.065 121.223 -0.127 0.000 2.499 192 L HA 0.295 4.624 4.340 -0.017 0.000 0.281 192 L C 0.903 177.735 176.870 -0.063 0.000 1.234 192 L CA 0.161 54.939 54.840 -0.103 0.000 0.839 192 L CB -0.350 41.642 42.059 -0.112 0.000 1.104 192 L HN 0.188 nan 8.230 nan 0.000 0.500 193 A N 0.000 122.789 122.820 -0.052 0.000 2.254 193 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 193 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 193 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486