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 3eer_1_A DATA FIRST_RESID 7 DATA SEQUENCE STIYQTSATA SAGRNGVVST EDKLLELNLS YPKEXGGSGT ATNPEQLFAV DATA SEQUENCE GYAACFSNAI LHVAREAKVA LKEAPVTATV GIGPNGQGGF ALSVALAAHI DATA SEQUENCE ALEDEQARQL VTVAHQVCPY SNAVRGNIDV QVSVNGLAL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.610 174.600 0.016 0.000 1.055 7 S CA 0.000 58.208 58.200 0.013 0.000 1.107 7 S CB 0.000 63.210 63.200 0.016 0.000 0.593 8 T N 1.885 116.449 114.554 0.017 0.000 2.792 8 T HA 0.532 4.884 4.350 0.002 0.000 0.280 8 T C 1.115 175.840 174.700 0.042 0.000 0.990 8 T CA -0.686 61.427 62.100 0.022 0.000 0.960 8 T CB 0.903 69.773 68.868 0.003 0.000 0.939 8 T HN 0.580 nan 8.240 nan 0.000 0.439 9 I N 1.687 122.298 120.570 0.068 0.000 2.480 9 I HA 0.125 4.296 4.170 0.002 0.000 0.251 9 I C 0.107 176.328 176.117 0.174 0.000 1.124 9 I CA 0.750 62.110 61.300 0.100 0.000 1.444 9 I CB 0.241 38.302 38.000 0.102 0.000 1.098 9 I HN 0.546 nan 8.210 nan 0.000 0.428 10 Y N 1.541 121.849 120.300 0.012 0.000 2.521 10 Y HA 0.404 4.956 4.550 0.002 0.000 0.332 10 Y C -1.207 174.701 175.900 0.013 0.000 1.121 10 Y CA -1.222 56.886 58.100 0.014 0.000 1.037 10 Y CB 0.956 39.427 38.460 0.017 0.000 1.330 10 Y HN 0.124 nan 8.280 nan 0.000 0.452 11 Q N 3.127 122.501 119.800 -0.710 0.000 2.456 11 Q HA 0.812 5.153 4.340 0.002 0.000 0.284 11 Q C -1.891 173.642 176.000 -0.779 0.000 1.061 11 Q CA -1.004 54.424 55.803 -0.626 0.000 0.799 11 Q CB 2.956 31.539 28.738 -0.260 0.000 1.445 11 Q HN 0.733 nan 8.270 nan 0.000 0.411 12 T N 0.187 114.466 114.554 -0.457 0.000 2.853 12 T HA 0.655 5.007 4.350 0.002 0.000 0.311 12 T C -1.629 172.996 174.700 -0.126 0.000 1.307 12 T CA -0.023 61.912 62.100 -0.275 0.000 1.019 12 T CB 1.854 70.602 68.868 -0.199 0.000 1.264 12 T HN 0.902 nan 8.240 nan 0.000 0.497 13 S N 1.222 116.880 115.700 -0.069 0.000 2.599 13 S HA 0.968 5.439 4.470 0.002 0.000 0.287 13 S C -0.811 173.781 174.600 -0.014 0.000 1.105 13 S CA -0.628 57.548 58.200 -0.039 0.000 0.899 13 S CB 1.812 64.989 63.200 -0.039 0.000 1.100 13 S HN 1.285 nan 8.310 nan 0.000 0.482 14 A N 0.988 123.803 122.820 -0.008 0.000 2.539 14 A HA 0.879 5.201 4.320 0.002 0.000 0.296 14 A C -0.665 176.917 177.584 -0.004 0.000 1.073 14 A CA -0.825 51.213 52.037 0.002 0.000 0.700 14 A CB 1.675 20.682 19.000 0.013 0.000 1.296 14 A HN 0.844 nan 8.150 nan 0.000 0.405 15 T N 0.799 115.351 114.554 -0.002 0.000 2.886 15 T HA 0.747 5.099 4.350 0.002 0.000 0.292 15 T C -0.484 174.212 174.700 -0.007 0.000 1.012 15 T CA 0.133 62.229 62.100 -0.006 0.000 0.982 15 T CB 1.624 70.488 68.868 -0.007 0.000 1.018 15 T HN 1.601 nan 8.240 nan 0.000 0.451 16 A N 1.315 124.128 122.820 -0.011 0.000 2.414 16 A HA 0.754 5.075 4.320 0.002 0.000 0.306 16 A C 0.572 178.146 177.584 -0.018 0.000 1.054 16 A CA -0.669 51.359 52.037 -0.015 0.000 0.724 16 A CB 1.366 20.355 19.000 -0.018 0.000 1.267 16 A HN 0.888 nan 8.150 nan 0.000 0.418 17 S N 0.155 115.843 115.700 -0.021 0.000 2.733 17 S HA 0.426 4.897 4.470 0.002 0.000 0.247 17 S C 0.750 175.334 174.600 -0.027 0.000 1.043 17 S CA 0.690 58.878 58.200 -0.020 0.000 1.066 17 S CB 0.555 63.745 63.200 -0.016 0.000 1.045 17 S HN 1.767 nan 8.310 nan 0.000 0.586 18 A N 1.084 123.883 122.820 -0.036 0.000 2.631 18 A HA 0.757 5.078 4.320 0.002 0.000 0.294 18 A C 1.348 178.890 177.584 -0.070 0.000 1.156 18 A CA 0.084 52.091 52.037 -0.049 0.000 0.963 18 A CB -0.781 18.187 19.000 -0.052 0.000 1.202 18 A HN 1.293 nan 8.150 nan 0.000 0.523 19 G N 1.064 109.829 108.800 -0.059 0.000 2.634 19 G HA2 -0.378 3.583 3.960 0.002 0.000 0.309 19 G HA3 -0.378 3.583 3.960 0.002 0.000 0.309 19 G C 0.851 175.691 174.900 -0.100 0.000 1.265 19 G CA 0.734 45.791 45.100 -0.071 0.000 0.998 19 G HN 0.569 nan 8.290 nan 0.000 0.551 20 R N 1.143 121.549 120.500 -0.156 0.000 2.313 20 R HA 0.118 4.460 4.340 0.002 0.000 0.199 20 R C 0.344 176.473 176.300 -0.284 0.000 0.958 20 R CA 0.521 56.500 56.100 -0.202 0.000 1.047 20 R CB -0.029 30.138 30.300 -0.221 0.000 0.955 20 R HN 0.344 nan 8.270 nan 0.000 0.481 21 N N 0.626 119.167 118.700 -0.266 0.000 2.790 21 N HA 0.250 4.991 4.740 0.002 0.000 0.256 21 N C -0.643 174.789 175.510 -0.130 0.000 1.409 21 N CA 0.045 52.955 53.050 -0.233 0.000 0.799 21 N CB 1.890 40.187 38.487 -0.317 0.000 1.170 21 N HN 0.237 nan 8.380 nan 0.000 0.507 22 G N -0.789 107.956 108.800 -0.093 0.000 2.317 22 G HA2 0.181 4.142 3.960 0.002 0.000 0.293 22 G HA3 0.181 4.142 3.960 0.002 0.000 0.293 22 G C -1.049 173.825 174.900 -0.043 0.000 1.287 22 G CA -0.563 44.501 45.100 -0.060 0.000 0.850 22 G HN 0.117 nan 8.290 nan 0.000 0.515 23 V N -2.036 117.860 119.914 -0.030 0.000 2.904 23 V HA 0.870 4.991 4.120 0.002 0.000 0.305 23 V C 0.199 176.283 176.094 -0.016 0.000 1.067 23 V CA -0.606 61.682 62.300 -0.019 0.000 1.044 23 V CB 1.263 33.078 31.823 -0.013 0.000 1.050 23 V HN 1.796 nan 8.190 nan 0.000 0.475 24 V N 2.905 122.814 119.914 -0.008 0.000 3.012 24 V HA 0.911 5.032 4.120 0.002 0.000 0.307 24 V C -0.409 175.688 176.094 0.005 0.000 1.166 24 V CA 0.618 62.917 62.300 -0.002 0.000 0.974 24 V CB 2.427 34.250 31.823 -0.000 0.000 1.040 24 V HN 1.736 nan 8.190 nan 0.000 0.428 25 S N 2.508 118.212 115.700 0.007 0.000 2.550 25 S HA 0.695 5.166 4.470 0.002 0.000 0.270 25 S C -0.436 174.173 174.600 0.015 0.000 1.145 25 S CA -0.168 58.040 58.200 0.013 0.000 0.852 25 S CB 1.669 64.875 63.200 0.010 0.000 1.119 25 S HN 1.532 nan 8.310 nan 0.000 0.465 26 T N -1.308 113.260 114.554 0.023 0.000 2.868 26 T HA 0.340 4.692 4.350 0.002 0.000 0.292 26 T C 1.003 175.714 174.700 0.018 0.000 1.028 26 T CA -0.162 61.952 62.100 0.024 0.000 1.059 26 T CB 0.800 69.693 68.868 0.041 0.000 0.991 26 T HN 0.861 nan 8.240 nan 0.000 0.531 27 E N 0.775 120.982 120.200 0.012 0.000 2.085 27 E HA -0.243 4.108 4.350 0.002 0.000 0.194 27 E C 1.323 177.932 176.600 0.015 0.000 0.994 27 E CA 1.760 58.164 56.400 0.008 0.000 0.801 27 E CB -0.140 29.559 29.700 -0.001 0.000 0.743 27 E HN 0.883 nan 8.360 nan 0.000 0.453 28 D N -0.485 119.930 120.400 0.025 0.000 2.349 28 D HA -0.106 4.535 4.640 0.002 0.000 0.224 28 D C 0.230 176.547 176.300 0.028 0.000 1.029 28 D CA 0.245 54.263 54.000 0.030 0.000 0.879 28 D CB 0.175 41.003 40.800 0.046 0.000 0.906 28 D HN 0.001 nan 8.370 nan 0.000 0.528 29 K N -0.576 119.839 120.400 0.026 0.000 3.407 29 K HA -0.198 4.124 4.320 0.002 0.000 0.312 29 K C 1.266 177.881 176.600 0.025 0.000 1.302 29 K CA 0.589 56.889 56.287 0.022 0.000 0.931 29 K CB -2.233 30.277 32.500 0.016 0.000 1.257 29 K HN 0.352 nan 8.250 nan 0.000 0.454 30 L N -0.189 121.054 121.223 0.034 0.000 2.131 30 L HA -0.040 4.302 4.340 0.002 0.000 0.210 30 L C 1.150 178.039 176.870 0.032 0.000 1.092 30 L CA 1.082 55.943 54.840 0.034 0.000 0.759 30 L CB 0.034 42.119 42.059 0.044 0.000 0.903 30 L HN 0.155 nan 8.230 nan 0.000 0.435 31 L N 0.067 121.311 121.223 0.036 0.000 2.343 31 L HA 0.353 4.695 4.340 0.002 0.000 0.278 31 L C -0.840 176.045 176.870 0.026 0.000 0.996 31 L CA -0.257 54.603 54.840 0.033 0.000 0.831 31 L CB 1.803 43.888 42.059 0.042 0.000 1.232 31 L HN 0.020 nan 8.230 nan 0.000 0.413 32 E N 5.578 125.790 120.200 0.021 0.000 2.244 32 E HA 0.594 4.945 4.350 0.002 0.000 0.260 32 E C -1.432 175.176 176.600 0.013 0.000 0.884 32 E CA -0.468 55.941 56.400 0.015 0.000 0.777 32 E CB 2.639 32.346 29.700 0.012 0.000 1.197 32 E HN 0.397 nan 8.360 nan 0.000 0.416 33 L N 2.327 123.556 121.223 0.011 0.000 2.371 33 L HA 0.480 4.822 4.340 0.002 0.000 0.262 33 L C -0.478 176.393 176.870 0.002 0.000 1.006 33 L CA -0.999 53.847 54.840 0.010 0.000 0.818 33 L CB 2.222 44.291 42.059 0.016 0.000 1.354 33 L HN 0.412 nan 8.230 nan 0.000 0.415 34 N N 1.579 120.280 118.700 0.000 0.000 2.498 34 N HA 0.670 5.412 4.740 0.002 0.000 0.287 34 N C -1.330 174.174 175.510 -0.009 0.000 1.097 34 N CA -0.532 52.514 53.050 -0.007 0.000 0.973 34 N CB 1.337 39.820 38.487 -0.007 0.000 1.153 34 N HN 0.306 nan 8.380 nan 0.000 0.472 35 L N 1.007 122.216 121.223 -0.023 0.000 2.362 35 L HA 0.672 5.013 4.340 0.002 0.000 0.271 35 L C -0.223 176.615 176.870 -0.052 0.000 1.002 35 L CA -0.722 54.100 54.840 -0.030 0.000 0.818 35 L CB 1.750 43.785 42.059 -0.041 0.000 1.298 35 L HN 0.630 nan 8.230 nan 0.000 0.420 36 S N 0.034 115.710 115.700 -0.040 0.000 2.579 36 S HA 0.583 5.054 4.470 0.002 0.000 0.272 36 S C -1.048 173.559 174.600 0.012 0.000 1.141 36 S CA -0.868 57.300 58.200 -0.054 0.000 0.843 36 S CB 1.218 64.412 63.200 -0.010 0.000 1.122 36 S HN 0.291 nan 8.310 nan 0.000 0.468 37 Y N 2.679 122.968 120.300 -0.017 0.000 2.702 37 Y HA 0.279 4.829 4.550 -0.000 0.000 0.336 37 Y C -1.639 174.253 175.900 -0.013 0.000 1.235 37 Y CA -1.283 56.804 58.100 -0.022 0.000 1.492 37 Y CB -0.056 38.391 38.460 -0.023 0.000 1.308 37 Y HN 0.514 nan 8.280 nan 0.000 0.589 38 P HA 0.046 nan 4.420 nan 0.000 0.273 38 P C 0.022 177.353 177.300 0.053 0.000 1.250 38 P CA -0.260 62.885 63.100 0.076 0.000 0.793 38 P CB 1.032 32.761 31.700 0.048 0.000 1.011 39 K N -0.371 120.050 120.400 0.034 0.000 2.152 39 K HA -0.138 4.184 4.320 0.002 0.000 0.206 39 K C 0.783 177.382 176.600 -0.001 0.000 1.048 39 K CA 1.443 57.742 56.287 0.020 0.000 0.933 39 K CB -0.163 32.347 32.500 0.016 0.000 0.721 39 K HN 0.519 nan 8.250 nan 0.000 0.447 43 G N 0.347 109.204 108.800 0.096 0.000 2.613 43 G HA2 0.494 4.456 3.960 0.002 0.000 0.303 43 G HA3 0.494 4.456 3.960 0.002 0.000 0.303 43 G C 1.319 176.264 174.900 0.075 0.000 1.312 43 G CA 0.768 45.949 45.100 0.136 0.000 1.036 43 G HN 0.703 nan 8.290 nan 0.000 0.513 44 S N -1.791 113.946 115.700 0.062 0.000 2.428 44 S HA 0.187 4.658 4.470 0.002 0.000 0.230 44 S C 1.986 176.607 174.600 0.035 0.000 1.014 44 S CA 1.193 59.416 58.200 0.039 0.000 0.957 44 S CB -0.273 62.944 63.200 0.028 0.000 0.784 44 S HN 2.347 nan 8.310 nan 0.000 0.499 45 G N 1.245 110.071 108.800 0.043 0.000 2.168 45 G HA2 -0.314 3.647 3.960 0.002 0.000 0.257 45 G HA3 -0.314 3.647 3.960 0.002 0.000 0.257 45 G C 0.695 175.611 174.900 0.027 0.000 0.997 45 G CA 0.990 46.111 45.100 0.036 0.000 0.708 45 G HN 1.148 nan 8.290 nan 0.000 0.520 46 T N -3.625 110.943 114.554 0.023 0.000 3.086 46 T HA 0.714 5.065 4.350 0.002 0.000 0.250 46 T C 0.920 175.629 174.700 0.015 0.000 1.074 46 T CA 1.287 63.397 62.100 0.016 0.000 0.988 46 T CB 0.711 69.587 68.868 0.013 0.000 0.988 46 T HN 1.710 nan 8.240 nan 0.000 0.530 47 A N 0.342 123.172 122.820 0.017 0.000 2.532 47 A HA 0.780 5.101 4.320 0.002 0.000 0.290 47 A C 0.074 177.670 177.584 0.020 0.000 1.143 47 A CA -0.654 51.391 52.037 0.013 0.000 0.728 47 A CB 1.207 20.209 19.000 0.003 0.000 1.317 47 A HN 0.154 nan 8.150 nan 0.000 0.414 48 T N -0.443 114.122 114.554 0.020 0.000 2.793 48 T HA 0.558 4.910 4.350 0.002 0.000 0.299 48 T C -0.059 174.658 174.700 0.028 0.000 1.038 48 T CA 0.360 62.477 62.100 0.029 0.000 0.948 48 T CB 0.027 68.914 68.868 0.032 0.000 1.231 48 T HN 1.193 nan 8.240 nan 0.000 0.538 49 N N -1.196 117.527 118.700 0.039 0.000 2.927 49 N HA 0.410 5.152 4.740 0.002 0.000 0.248 49 N C -2.793 172.749 175.510 0.053 0.000 1.443 49 N CA -1.260 51.814 53.050 0.040 0.000 0.870 49 N CB 0.823 39.343 38.487 0.054 0.000 1.444 49 N HN 0.103 nan 8.380 nan 0.000 0.519 50 P HA -0.021 nan 4.420 nan 0.000 0.220 50 P C 0.355 177.719 177.300 0.107 0.000 1.148 50 P CA 1.162 64.299 63.100 0.060 0.000 0.803 50 P CB 0.268 31.978 31.700 0.017 0.000 0.782 51 E N -0.462 119.794 120.200 0.094 0.000 2.072 51 E HA -0.142 4.209 4.350 0.002 0.000 0.190 51 E C 2.137 178.839 176.600 0.170 0.000 0.982 51 E CA 1.086 57.569 56.400 0.139 0.000 0.803 51 E CB -0.770 28.986 29.700 0.093 0.000 0.755 51 E HN 0.356 nan 8.360 nan 0.000 0.453 52 Q N -0.033 119.839 119.800 0.119 0.000 2.124 52 Q HA -0.097 4.245 4.340 0.002 0.000 0.202 52 Q C 2.249 178.323 176.000 0.124 0.000 0.977 52 Q CA 0.933 56.798 55.803 0.104 0.000 0.850 52 Q CB -0.143 28.638 28.738 0.072 0.000 0.901 52 Q HN 0.295 nan 8.270 nan 0.000 0.429 53 L N -0.523 120.785 121.223 0.141 0.000 2.046 53 L HA -0.191 4.150 4.340 0.002 0.000 0.208 53 L C 2.264 179.277 176.870 0.238 0.000 1.077 53 L CA 1.007 55.942 54.840 0.158 0.000 0.747 53 L CB -0.383 41.761 42.059 0.142 0.000 0.896 53 L HN 0.181 nan 8.230 nan 0.000 0.432 54 F N 0.540 120.568 119.950 0.131 0.000 2.146 54 F HA -0.165 4.362 4.527 0.001 0.000 0.298 54 F C 2.428 178.369 175.800 0.234 0.000 1.096 54 F CA 1.039 59.162 58.000 0.205 0.000 1.275 54 F CB -0.356 38.743 39.000 0.164 0.000 1.008 54 F HN -0.005 nan 8.300 nan 0.000 0.480 55 A N 0.064 122.990 122.820 0.176 0.000 1.902 55 A HA -0.167 4.155 4.320 0.002 0.000 0.217 55 A C 2.316 179.899 177.584 -0.001 0.000 1.181 55 A CA 2.514 54.587 52.037 0.060 0.000 0.623 55 A CB -1.625 17.425 19.000 0.083 0.000 0.818 55 A HN 0.414 nan 8.150 nan 0.000 0.443 56 V N -1.905 118.025 119.914 0.027 0.000 2.427 56 V HA 0.010 4.132 4.120 0.002 0.000 0.248 56 V C 2.358 178.426 176.094 -0.044 0.000 1.051 56 V CA 1.969 64.270 62.300 0.002 0.000 1.048 56 V CB -1.728 30.109 31.823 0.024 0.000 0.666 56 V HN 0.394 nan 8.190 nan 0.000 0.456 57 G N -1.573 107.206 108.800 -0.035 0.000 2.402 57 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 57 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 57 G C 1.620 176.178 174.900 -0.570 0.000 1.162 57 G CA 1.118 46.131 45.100 -0.144 0.000 0.777 57 G HN 0.622 nan 8.290 nan 0.000 0.539 58 Y N 1.267 121.148 120.300 -0.699 0.000 2.220 58 Y HA 0.048 4.599 4.550 0.002 0.000 0.291 58 Y C 3.102 178.781 175.900 -0.367 0.000 1.129 58 Y CA 0.659 58.299 58.100 -0.767 0.000 1.161 58 Y CB 0.109 38.216 38.460 -0.588 0.000 0.997 58 Y HN 0.298 nan 8.280 nan 0.000 0.522 59 A N 0.547 123.317 122.820 -0.084 0.000 1.883 59 A HA -0.274 4.048 4.320 0.002 0.000 0.217 59 A C 2.316 179.888 177.584 -0.020 0.000 1.186 59 A CA 2.025 54.033 52.037 -0.048 0.000 0.624 59 A CB -1.354 17.622 19.000 -0.041 0.000 0.822 59 A HN 0.559 nan 8.150 nan 0.000 0.444 60 A N -1.559 121.220 122.820 -0.069 0.000 1.898 60 A HA -0.186 4.136 4.320 0.002 0.000 0.216 60 A C 2.395 179.936 177.584 -0.073 0.000 1.181 60 A CA 1.671 53.670 52.037 -0.063 0.000 0.620 60 A CB -1.326 17.633 19.000 -0.068 0.000 0.819 60 A HN 0.721 nan 8.150 nan 0.000 0.442 61 C N -2.071 117.133 119.300 -0.160 0.000 2.450 61 C HA 0.033 4.494 4.460 0.002 0.000 0.279 61 C C 2.356 177.367 174.990 0.035 0.000 1.335 61 C CA 0.999 59.934 59.018 -0.138 0.000 1.749 61 C CB -1.473 26.020 27.740 -0.411 0.000 1.963 61 C HN 0.613 nan 8.230 nan 0.000 0.501 62 F N 0.748 120.680 119.950 -0.029 0.000 2.187 62 F HA 0.053 4.581 4.527 0.001 0.000 0.295 62 F C 2.677 178.471 175.800 -0.010 0.000 1.091 62 F CA 1.726 59.742 58.000 0.027 0.000 1.308 62 F CB -0.719 38.275 39.000 -0.011 0.000 1.030 62 F HN 0.174 nan 8.300 nan 0.000 0.487 63 S N 0.199 115.907 115.700 0.013 0.000 2.374 63 S HA -0.286 4.185 4.470 0.002 0.000 0.227 63 S C 2.211 176.754 174.600 -0.094 0.000 1.037 63 S CA 1.906 60.074 58.200 -0.053 0.000 1.024 63 S CB -0.819 62.379 63.200 -0.004 0.000 0.861 63 S HN 0.595 nan 8.310 nan 0.000 0.456 64 N N 0.658 119.317 118.700 -0.068 0.000 2.188 64 N HA -0.071 4.671 4.740 0.002 0.000 0.184 64 N C 1.936 177.409 175.510 -0.061 0.000 1.018 64 N CA 1.209 54.230 53.050 -0.048 0.000 0.858 64 N CB -0.406 38.062 38.487 -0.030 0.000 0.989 64 N HN 0.508 nan 8.380 nan 0.000 0.426 65 A N 1.600 124.338 122.820 -0.137 0.000 1.908 65 A HA -0.124 4.197 4.320 0.002 0.000 0.218 65 A C 2.284 179.767 177.584 -0.170 0.000 1.181 65 A CA 1.022 52.957 52.037 -0.169 0.000 0.627 65 A CB -0.686 18.166 19.000 -0.248 0.000 0.818 65 A HN 0.333 nan 8.150 nan 0.000 0.445 66 I N -0.357 120.033 120.570 -0.300 0.000 2.163 66 I HA -0.296 3.876 4.170 0.002 0.000 0.243 66 I C 2.413 178.478 176.117 -0.086 0.000 1.085 66 I CA 1.372 62.543 61.300 -0.215 0.000 1.347 66 I CB -0.422 37.432 38.000 -0.243 0.000 1.044 66 I HN 0.300 nan 8.210 nan 0.000 0.408 67 L N -0.271 120.916 121.223 -0.060 0.000 2.079 67 L HA -0.274 4.067 4.340 0.002 0.000 0.210 67 L C 2.694 179.567 176.870 0.005 0.000 1.081 67 L CA 1.686 56.512 54.840 -0.023 0.000 0.752 67 L CB -0.887 41.161 42.059 -0.017 0.000 0.896 67 L HN 0.359 nan 8.230 nan 0.000 0.433 68 H N -0.531 118.500 119.070 -0.066 0.000 2.326 68 H HA -0.131 4.427 4.556 0.002 0.000 0.301 68 H C 2.159 177.461 175.328 -0.043 0.000 1.081 68 H CA 1.847 57.867 56.048 -0.047 0.000 1.334 68 H CB 0.107 29.843 29.762 -0.043 0.000 1.385 68 H HN -0.016 nan 8.280 nan 0.000 0.504 69 V N 0.790 120.772 119.914 0.114 0.000 2.427 69 V HA -0.236 3.886 4.120 0.002 0.000 0.248 69 V C 2.687 178.768 176.094 -0.021 0.000 1.051 69 V CA 1.537 63.870 62.300 0.055 0.000 1.048 69 V CB -1.086 30.763 31.823 0.044 0.000 0.666 69 V HN 0.701 nan 8.190 nan 0.000 0.456 70 A N 0.137 122.938 122.820 -0.032 0.000 1.877 70 A HA -0.253 4.068 4.320 0.002 0.000 0.216 70 A C 2.413 179.964 177.584 -0.055 0.000 1.186 70 A CA 2.035 54.049 52.037 -0.038 0.000 0.620 70 A CB -0.580 18.398 19.000 -0.035 0.000 0.822 70 A HN 0.485 nan 8.150 nan 0.000 0.443 71 R N -0.014 120.439 120.500 -0.079 0.000 2.083 71 R HA -0.175 4.166 4.340 0.002 0.000 0.237 71 R C 1.937 178.172 176.300 -0.108 0.000 1.137 71 R CA 1.879 57.921 56.100 -0.096 0.000 0.951 71 R CB -0.328 29.898 30.300 -0.122 0.000 0.851 71 R HN 0.671 nan 8.270 nan 0.000 0.434 72 E N -0.425 119.686 120.200 -0.148 0.000 2.204 72 E HA -0.138 4.213 4.350 0.002 0.000 0.194 72 E C 1.432 177.994 176.600 -0.062 0.000 0.989 72 E CA 0.962 57.290 56.400 -0.121 0.000 0.824 72 E CB 0.046 29.658 29.700 -0.146 0.000 0.756 72 E HN 0.461 nan 8.360 nan 0.000 0.477 73 A N 0.916 123.708 122.820 -0.048 0.000 2.251 73 A HA -0.006 4.315 4.320 0.002 0.000 0.209 73 A C 0.266 177.834 177.584 -0.027 0.000 1.187 73 A CA -0.047 51.973 52.037 -0.028 0.000 0.823 73 A CB 0.076 19.065 19.000 -0.019 0.000 0.846 73 A HN -0.012 nan 8.150 nan 0.000 0.486 74 K N -1.132 119.247 120.400 -0.036 0.000 3.117 74 K HA -0.125 4.196 4.320 0.002 0.000 0.269 74 K C -0.509 176.076 176.600 -0.025 0.000 1.098 74 K CA 0.805 57.074 56.287 -0.030 0.000 0.785 74 K CB -2.804 29.682 32.500 -0.024 0.000 1.242 74 K HN 0.312 nan 8.250 nan 0.000 0.491 75 V N 0.673 120.571 119.914 -0.027 0.000 2.370 75 V HA 0.508 4.629 4.120 0.002 0.000 0.283 75 V C 0.714 176.793 176.094 -0.024 0.000 1.023 75 V CA -0.637 61.650 62.300 -0.022 0.000 0.857 75 V CB 1.682 33.494 31.823 -0.019 0.000 0.985 75 V HN 0.361 nan 8.190 nan 0.000 0.443 76 A N 7.319 130.127 122.820 -0.020 0.000 2.350 76 A HA 0.702 5.023 4.320 0.002 0.000 0.293 76 A C -0.423 177.151 177.584 -0.017 0.000 1.231 76 A CA -0.147 51.879 52.037 -0.019 0.000 0.883 76 A CB -0.162 18.828 19.000 -0.016 0.000 1.133 76 A HN 0.809 nan 8.150 nan 0.000 0.533 77 L N 3.019 124.231 121.223 -0.019 0.000 2.346 77 L HA 0.406 4.747 4.340 0.002 0.000 0.276 77 L C 0.970 177.832 176.870 -0.014 0.000 1.006 77 L CA -0.629 54.202 54.840 -0.015 0.000 0.817 77 L CB 2.085 44.133 42.059 -0.017 0.000 1.272 77 L HN 0.784 nan 8.230 nan 0.000 0.421 78 K N 1.419 121.813 120.400 -0.011 0.000 2.262 78 K HA 0.058 4.380 4.320 0.002 0.000 0.200 78 K C -0.066 176.527 176.600 -0.011 0.000 1.049 78 K CA 0.647 56.928 56.287 -0.011 0.000 0.979 78 K CB 0.493 32.987 32.500 -0.009 0.000 0.773 78 K HN 0.713 nan 8.250 nan 0.000 0.474 79 E N -1.212 118.983 120.200 -0.008 0.000 2.409 79 E HA 0.488 4.840 4.350 0.002 0.000 0.280 79 E C -1.783 174.816 176.600 -0.001 0.000 1.079 79 E CA -1.060 55.336 56.400 -0.007 0.000 0.840 79 E CB 1.456 31.151 29.700 -0.007 0.000 1.309 79 E HN -0.068 nan 8.360 nan 0.000 0.447 80 A N 1.774 124.596 122.820 0.003 0.000 3.156 80 A HA 0.486 4.808 4.320 0.002 0.000 0.311 80 A C -2.744 174.865 177.584 0.042 0.000 1.129 80 A CA -1.259 50.787 52.037 0.015 0.000 0.809 80 A CB 0.493 19.482 19.000 -0.019 0.000 1.257 80 A HN 0.329 nan 8.150 nan 0.000 0.491 81 P HA 0.300 nan 4.420 nan 0.000 0.267 81 P C -0.458 176.968 177.300 0.211 0.000 1.209 81 P CA 0.270 63.420 63.100 0.084 0.000 0.763 81 P CB 1.195 32.891 31.700 -0.007 0.000 0.816 82 V N 4.236 124.233 119.914 0.139 0.000 2.531 82 V HA 0.350 4.471 4.120 0.002 0.000 0.301 82 V C 0.040 176.182 176.094 0.081 0.000 1.034 82 V CA -0.313 62.075 62.300 0.147 0.000 0.865 82 V CB 2.277 34.184 31.823 0.141 0.000 0.995 82 V HN 0.395 nan 8.190 nan 0.000 0.424 83 T N 4.493 119.095 114.554 0.082 0.000 2.772 83 T HA 0.652 5.003 4.350 0.002 0.000 0.288 83 T C 0.066 174.740 174.700 -0.043 0.000 0.994 83 T CA -0.205 61.909 62.100 0.024 0.000 0.951 83 T CB 1.308 70.206 68.868 0.049 0.000 0.933 83 T HN 0.885 nan 8.240 nan 0.000 0.447 84 A N 3.327 126.101 122.820 -0.076 0.000 2.274 84 A HA 0.664 4.985 4.320 0.002 0.000 0.309 84 A C 0.325 177.875 177.584 -0.056 0.000 1.226 84 A CA -0.594 51.363 52.037 -0.133 0.000 0.853 84 A CB 0.429 19.319 19.000 -0.182 0.000 1.146 84 A HN 0.667 nan 8.150 nan 0.000 0.518 85 T N 2.516 117.040 114.554 -0.050 0.000 2.772 85 T HA 0.500 4.852 4.350 0.002 0.000 0.288 85 T C -0.541 174.182 174.700 0.038 0.000 0.994 85 T CA -0.224 61.876 62.100 -0.000 0.000 0.951 85 T CB 0.898 69.762 68.868 -0.006 0.000 0.933 85 T HN 0.405 nan 8.240 nan 0.000 0.447 86 V N 3.004 122.968 119.914 0.083 0.000 2.448 86 V HA 0.832 4.953 4.120 0.002 0.000 0.295 86 V C 0.592 176.748 176.094 0.104 0.000 1.025 86 V CA -0.624 61.762 62.300 0.144 0.000 0.859 86 V CB 1.802 33.777 31.823 0.254 0.000 0.988 86 V HN 0.990 nan 8.190 nan 0.000 0.431 87 G N 3.423 112.279 108.800 0.093 0.000 2.498 87 G HA2 0.810 4.771 3.960 0.002 0.000 0.312 87 G HA3 0.810 4.771 3.960 0.002 0.000 0.312 87 G C -1.468 173.472 174.900 0.067 0.000 1.230 87 G CA -0.640 44.501 45.100 0.068 0.000 0.968 87 G HN 0.705 nan 8.290 nan 0.000 0.481 88 I N 0.258 120.861 120.570 0.055 0.000 2.608 88 I HA 0.833 5.005 4.170 0.002 0.000 0.295 88 I C 0.107 176.280 176.117 0.094 0.000 1.049 88 I CA -0.554 60.784 61.300 0.063 0.000 1.063 88 I CB 2.134 40.141 38.000 0.012 0.000 1.248 88 I HN 0.805 nan 8.210 nan 0.000 0.424 89 G N 5.727 114.622 108.800 0.159 0.000 2.649 89 G HA2 0.521 4.482 3.960 0.002 0.000 0.290 89 G HA3 0.521 4.482 3.960 0.002 0.000 0.290 89 G C -3.232 171.816 174.900 0.246 0.000 1.426 89 G CA -0.939 44.276 45.100 0.191 0.000 0.794 89 G HN 0.362 nan 8.290 nan 0.000 0.483 90 P HA 0.128 nan 4.420 nan 0.000 0.269 90 P C -0.144 177.095 177.300 -0.103 0.000 1.209 90 P CA -0.155 62.863 63.100 -0.137 0.000 0.776 90 P CB 1.080 32.691 31.700 -0.149 0.000 0.876 91 N N 1.331 119.929 118.700 -0.169 0.000 2.280 91 N HA 0.068 4.809 4.740 0.002 0.000 0.192 91 N C 1.266 176.721 175.510 -0.092 0.000 1.109 91 N CA 0.382 53.377 53.050 -0.092 0.000 0.855 91 N CB -0.618 37.827 38.487 -0.070 0.000 0.974 91 N HN 0.665 nan 8.380 nan 0.000 0.482 92 G N 0.000 108.728 108.800 -0.121 0.000 2.184 92 G HA2 -0.310 3.651 3.960 0.002 0.000 0.264 92 G HA3 -0.310 3.651 3.960 0.002 0.000 0.264 92 G C 0.317 175.165 174.900 -0.087 0.000 0.975 92 G CA 0.483 45.528 45.100 -0.091 0.000 0.642 92 G HN 0.501 nan 8.290 nan 0.000 0.536 93 Q N -0.770 118.968 119.800 -0.104 0.000 2.141 93 Q HA 0.436 4.777 4.340 0.002 0.000 0.248 93 Q C 1.540 177.476 176.000 -0.107 0.000 0.834 93 Q CA 0.260 56.011 55.803 -0.085 0.000 1.096 93 Q CB 0.917 29.616 28.738 -0.065 0.000 1.189 93 Q HN 1.420 nan 8.270 nan 0.000 0.471 94 G N 0.034 108.743 108.800 -0.152 0.000 2.159 94 G HA2 -0.254 3.707 3.960 0.002 0.000 0.256 94 G HA3 -0.254 3.707 3.960 0.002 0.000 0.256 94 G C 0.307 175.062 174.900 -0.242 0.000 0.977 94 G CA 0.083 45.083 45.100 -0.168 0.000 0.652 94 G HN 0.578 nan 8.290 nan 0.000 0.531 95 G N -1.268 107.342 108.800 -0.317 0.000 3.247 95 G HA2 0.820 4.782 3.960 0.002 0.000 0.226 95 G HA3 0.820 4.782 3.960 0.002 0.000 0.226 95 G C -1.005 173.487 174.900 -0.680 0.000 1.220 95 G CA -0.927 43.960 45.100 -0.356 0.000 0.875 95 G HN 0.479 nan 8.290 nan 0.000 0.606 96 F N -0.504 119.437 119.950 -0.015 0.000 2.613 96 F HA 0.778 5.308 4.527 0.004 0.000 0.314 96 F C 0.364 176.150 175.800 -0.023 0.000 1.075 96 F CA -0.738 57.252 58.000 -0.016 0.000 0.945 96 F CB 2.614 41.605 39.000 -0.013 0.000 1.310 96 F HN 0.662 nan 8.300 nan 0.000 0.467 97 A N 1.945 124.864 122.820 0.166 0.000 2.435 97 A HA 0.871 5.192 4.320 0.002 0.000 0.304 97 A C -1.505 176.123 177.584 0.074 0.000 1.064 97 A CA -0.722 51.364 52.037 0.080 0.000 0.727 97 A CB 1.333 20.358 19.000 0.042 0.000 1.284 97 A HN 0.744 nan 8.150 nan 0.000 0.415 98 L N 1.723 122.965 121.223 0.031 0.000 2.325 98 L HA 0.562 4.903 4.340 0.002 0.000 0.279 98 L C 0.629 177.537 176.870 0.064 0.000 1.054 98 L CA -0.486 54.375 54.840 0.035 0.000 0.804 98 L CB 1.809 43.852 42.059 -0.026 0.000 1.200 98 L HN 0.843 nan 8.230 nan 0.000 0.436 99 S N 1.588 117.336 115.700 0.081 0.000 2.509 99 S HA 0.818 5.289 4.470 0.002 0.000 0.297 99 S C -0.675 173.994 174.600 0.115 0.000 1.118 99 S CA -0.724 57.526 58.200 0.083 0.000 1.074 99 S CB 2.096 65.331 63.200 0.059 0.000 1.038 99 S HN 0.274 nan 8.310 nan 0.000 0.498 100 V N 1.240 121.219 119.914 0.108 0.000 2.686 100 V HA 0.813 4.935 4.120 0.002 0.000 0.306 100 V C -0.191 175.898 176.094 -0.009 0.000 1.065 100 V CA -0.667 61.691 62.300 0.097 0.000 0.894 100 V CB 1.512 33.464 31.823 0.214 0.000 1.004 100 V HN 1.268 nan 8.190 nan 0.000 0.424 101 A N 5.471 128.253 122.820 -0.063 0.000 2.342 101 A HA 0.945 5.266 4.320 0.002 0.000 0.323 101 A C -1.058 176.392 177.584 -0.222 0.000 1.125 101 A CA -0.541 51.421 52.037 -0.125 0.000 0.785 101 A CB 1.099 20.054 19.000 -0.075 0.000 1.221 101 A HN 0.808 nan 8.150 nan 0.000 0.463 102 L N 2.233 123.263 121.223 -0.322 0.000 2.319 102 L HA 0.620 4.962 4.340 0.002 0.000 0.281 102 L C 0.289 176.997 176.870 -0.269 0.000 1.005 102 L CA -0.489 54.103 54.840 -0.413 0.000 0.828 102 L CB 1.874 43.457 42.059 -0.793 0.000 1.227 102 L HN 0.785 nan 8.230 nan 0.000 0.415 103 A N 3.273 125.997 122.820 -0.160 0.000 2.322 103 A HA 0.796 5.118 4.320 0.002 0.000 0.327 103 A C 0.082 177.553 177.584 -0.188 0.000 1.394 103 A CA -0.338 51.614 52.037 -0.141 0.000 0.921 103 A CB 0.673 19.675 19.000 0.004 0.000 1.153 103 A HN 0.717 nan 8.150 nan 0.000 0.523 104 A N 2.760 125.397 122.820 -0.305 0.000 2.295 104 A HA 0.777 5.099 4.320 0.002 0.000 0.318 104 A C -0.608 176.618 177.584 -0.598 0.000 1.134 104 A CA -0.450 51.464 52.037 -0.204 0.000 0.827 104 A CB 0.450 19.477 19.000 0.045 0.000 1.136 104 A HN 0.925 nan 8.150 nan 0.000 0.493 105 H N -0.171 118.908 119.070 0.015 0.000 2.877 105 H HA 0.621 5.179 4.556 0.004 0.000 0.347 105 H C -1.130 174.195 175.328 -0.005 0.000 1.042 105 H CA -0.227 55.822 56.048 0.002 0.000 1.276 105 H CB 1.380 31.140 29.762 -0.003 0.000 1.681 105 H HN 0.519 nan 8.280 nan 0.000 0.521 106 I N 1.389 122.003 120.570 0.074 0.000 2.569 106 I HA 0.435 4.606 4.170 0.002 0.000 0.290 106 I C -0.070 176.067 176.117 0.034 0.000 1.088 106 I CA -1.137 60.185 61.300 0.036 0.000 1.047 106 I CB 2.281 40.284 38.000 0.005 0.000 1.237 106 I HN 0.748 nan 8.210 nan 0.000 0.421 107 A N 7.963 130.798 122.820 0.025 0.000 3.077 107 A HA 0.640 4.962 4.320 0.002 0.000 0.255 107 A C -0.270 177.320 177.584 0.009 0.000 1.728 107 A CA 0.242 52.290 52.037 0.018 0.000 1.383 107 A CB -0.637 18.370 19.000 0.012 0.000 1.097 107 A HN 0.611 nan 8.150 nan 0.000 0.634 108 L N -0.957 120.272 121.223 0.009 0.000 2.397 108 L HA 0.402 4.743 4.340 0.002 0.000 0.251 108 L C 0.046 176.919 176.870 0.005 0.000 1.064 108 L CA -1.049 53.794 54.840 0.005 0.000 0.859 108 L CB 1.499 43.558 42.059 0.001 0.000 1.468 108 L HN 0.373 nan 8.230 nan 0.000 0.411 109 E N 0.330 120.532 120.200 0.003 0.000 2.418 109 E HA -0.050 4.301 4.350 0.002 0.000 0.261 109 E C -0.344 176.257 176.600 0.003 0.000 1.070 109 E CA -0.318 56.084 56.400 0.003 0.000 0.931 109 E CB 0.787 30.489 29.700 0.003 0.000 0.954 109 E HN 0.460 nan 8.360 nan 0.000 0.439 110 D N 1.883 122.284 120.400 0.003 0.000 2.104 110 D HA -0.200 4.441 4.640 0.002 0.000 0.194 110 D C 1.683 177.983 176.300 -0.000 0.000 0.994 110 D CA 1.375 55.375 54.000 0.000 0.000 0.830 110 D CB -0.002 40.798 40.800 0.000 0.000 0.959 110 D HN 0.451 nan 8.370 nan 0.000 0.452 111 E N 0.879 121.080 120.200 0.002 0.000 2.072 111 E HA -0.174 4.178 4.350 0.002 0.000 0.191 111 E C 2.003 178.606 176.600 0.004 0.000 0.985 111 E CA 1.147 57.549 56.400 0.003 0.000 0.801 111 E CB -0.242 29.460 29.700 0.004 0.000 0.750 111 E HN 0.281 nan 8.360 nan 0.000 0.452 112 Q N -0.427 119.375 119.800 0.003 0.000 2.096 112 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 112 Q C 2.044 178.045 176.000 0.001 0.000 0.982 112 Q CA 1.830 57.635 55.803 0.002 0.000 0.850 112 Q CB -0.321 28.418 28.738 0.000 0.000 0.901 112 Q HN 0.370 nan 8.270 nan 0.000 0.422 113 A N 0.885 123.704 122.820 -0.001 0.000 1.902 113 A HA -0.212 4.109 4.320 0.002 0.000 0.217 113 A C 2.038 179.621 177.584 -0.002 0.000 1.181 113 A CA 1.573 53.608 52.037 -0.005 0.000 0.623 113 A CB -0.510 18.486 19.000 -0.007 0.000 0.818 113 A HN 0.370 nan 8.150 nan 0.000 0.443 114 R N -0.861 119.639 120.500 0.001 0.000 2.081 114 R HA -0.131 4.211 4.340 0.002 0.000 0.235 114 R C 2.459 178.772 176.300 0.021 0.000 1.131 114 R CA 1.453 57.559 56.100 0.009 0.000 0.960 114 R CB -0.267 30.037 30.300 0.007 0.000 0.856 114 R HN 0.557 nan 8.270 nan 0.000 0.436 115 Q N 0.598 120.408 119.800 0.017 0.000 2.084 115 Q HA -0.122 4.220 4.340 0.002 0.000 0.202 115 Q C 2.322 178.337 176.000 0.025 0.000 0.978 115 Q CA 1.304 57.120 55.803 0.023 0.000 0.844 115 Q CB -0.195 28.553 28.738 0.016 0.000 0.898 115 Q HN 0.394 nan 8.270 nan 0.000 0.426 116 L N -0.160 121.070 121.223 0.011 0.000 2.017 116 L HA -0.166 4.175 4.340 0.002 0.000 0.208 116 L C 2.480 179.350 176.870 0.001 0.000 1.073 116 L CA 0.802 55.642 54.840 0.001 0.000 0.745 116 L CB -0.574 41.475 42.059 -0.016 0.000 0.894 116 L HN 0.016 nan 8.230 nan 0.000 0.432 117 V N -0.674 119.247 119.914 0.012 0.000 2.407 117 V HA -0.274 3.847 4.120 0.002 0.000 0.248 117 V C 2.539 178.719 176.094 0.145 0.000 1.055 117 V CA 2.259 64.591 62.300 0.053 0.000 1.049 117 V CB -0.729 31.139 31.823 0.075 0.000 0.662 117 V HN 0.487 nan 8.190 nan 0.000 0.455 118 T N -0.003 114.621 114.554 0.117 0.000 2.708 118 T HA -0.158 4.193 4.350 0.002 0.000 0.266 118 T C 1.943 176.740 174.700 0.161 0.000 1.037 118 T CA 1.694 63.886 62.100 0.153 0.000 1.146 118 T CB -0.199 68.728 68.868 0.099 0.000 0.865 118 T HN 0.301 nan 8.240 nan 0.000 0.435 119 V N 1.684 121.659 119.914 0.101 0.000 2.358 119 V HA -0.121 4.001 4.120 0.002 0.000 0.246 119 V C 2.889 179.041 176.094 0.096 0.000 1.047 119 V CA 1.515 63.867 62.300 0.086 0.000 1.035 119 V CB -1.217 30.639 31.823 0.055 0.000 0.658 119 V HN 0.514 nan 8.190 nan 0.000 0.452 120 A N -0.464 122.393 122.820 0.061 0.000 1.940 120 A HA -0.318 4.004 4.320 0.002 0.000 0.219 120 A C 2.111 179.819 177.584 0.206 0.000 1.176 120 A CA 2.327 54.356 52.037 -0.013 0.000 0.631 120 A CB -0.844 17.961 19.000 -0.324 0.000 0.814 120 A HN 0.686 nan 8.150 nan 0.000 0.446 121 H N -0.584 118.650 119.070 0.273 0.000 2.546 121 H HA 0.057 4.615 4.556 0.003 0.000 0.277 121 H C 1.853 177.313 175.328 0.221 0.000 1.004 121 H CA 1.316 57.607 56.048 0.404 0.000 1.231 121 H CB 0.133 30.101 29.762 0.343 0.000 1.382 121 H HN 0.427 nan 8.280 nan 0.000 0.580 122 Q N -0.892 119.008 119.800 0.166 0.000 2.339 122 Q HA 0.055 4.396 4.340 0.002 0.000 0.205 122 Q C 2.238 178.275 176.000 0.061 0.000 0.925 122 Q CA 0.572 56.415 55.803 0.066 0.000 0.898 122 Q CB 0.367 29.140 28.738 0.059 0.000 1.013 122 Q HN 0.376 nan 8.270 nan 0.000 0.504 123 V N 0.305 120.264 119.914 0.076 0.000 2.599 123 V HA -0.029 4.092 4.120 0.002 0.000 0.245 123 V C 1.296 177.409 176.094 0.031 0.000 1.046 123 V CA 0.280 62.598 62.300 0.029 0.000 1.065 123 V CB 0.215 32.036 31.823 -0.003 0.000 0.703 123 V HN 0.314 nan 8.190 nan 0.000 0.464 124 C N 4.004 123.369 119.300 0.108 0.000 2.648 124 C HA 0.161 4.622 4.460 0.002 0.000 0.415 124 C C 0.025 175.102 174.990 0.146 0.000 1.366 124 C CA -1.022 58.087 59.018 0.152 0.000 1.756 124 C CB 0.511 28.469 27.740 0.364 0.000 2.549 124 C HN 0.355 nan 8.230 nan 0.000 0.597 125 P HA -0.121 nan 4.420 nan 0.000 0.220 125 P C 0.895 178.254 177.300 0.098 0.000 1.148 125 P CA 1.674 64.832 63.100 0.096 0.000 0.803 125 P CB -0.051 31.705 31.700 0.094 0.000 0.782 126 Y N 0.921 121.158 120.300 -0.106 0.000 2.200 126 Y HA -0.109 4.443 4.550 0.003 0.000 0.290 126 Y C 2.872 178.604 175.900 -0.280 0.000 1.137 126 Y CA 1.440 59.334 58.100 -0.343 0.000 1.163 126 Y CB -1.223 36.719 38.460 -0.863 0.000 0.988 126 Y HN -0.043 nan 8.280 nan 0.000 0.518 127 S N -0.057 115.727 115.700 0.140 0.000 2.368 127 S HA -0.204 4.268 4.470 0.002 0.000 0.225 127 S C 1.742 176.370 174.600 0.047 0.000 1.030 127 S CA 1.530 59.855 58.200 0.208 0.000 0.999 127 S CB -0.575 62.816 63.200 0.319 0.000 0.844 127 S HN 0.571 nan 8.310 nan 0.000 0.459 128 N N 1.454 120.176 118.700 0.036 0.000 2.166 128 N HA -0.039 4.703 4.740 0.002 0.000 0.186 128 N C 1.871 177.374 175.510 -0.012 0.000 1.019 128 N CA 0.950 54.001 53.050 0.001 0.000 0.856 128 N CB -0.233 38.258 38.487 0.008 0.000 0.993 128 N HN 0.409 nan 8.380 nan 0.000 0.426 129 A N 0.600 123.404 122.820 -0.026 0.000 1.972 129 A HA -0.076 4.245 4.320 0.002 0.000 0.219 129 A C 2.136 179.704 177.584 -0.026 0.000 1.169 129 A CA 1.587 53.594 52.037 -0.050 0.000 0.635 129 A CB -0.402 18.530 19.000 -0.113 0.000 0.810 129 A HN 0.269 nan 8.150 nan 0.000 0.446 130 V N -3.337 116.584 119.914 0.011 0.000 3.578 130 V HA 0.304 4.425 4.120 0.002 0.000 0.290 130 V C 0.781 176.903 176.094 0.047 0.000 1.376 130 V CA 0.072 62.400 62.300 0.045 0.000 1.083 130 V CB -0.826 31.075 31.823 0.130 0.000 0.911 130 V HN 0.417 nan 8.190 nan 0.000 0.433 131 R N 1.133 121.646 120.500 0.022 0.000 2.537 131 R HA 0.363 4.705 4.340 0.002 0.000 0.281 131 R C 1.474 177.779 176.300 0.009 0.000 0.988 131 R CA 1.470 57.572 56.100 0.003 0.000 1.077 131 R CB 0.043 30.322 30.300 -0.036 0.000 0.932 131 R HN 0.850 nan 8.270 nan 0.000 0.409 132 G N 3.224 112.035 108.800 0.018 0.000 2.284 132 G HA2 -0.319 3.642 3.960 0.002 0.000 0.247 132 G HA3 -0.319 3.642 3.960 0.002 0.000 0.247 132 G C 0.557 175.468 174.900 0.018 0.000 1.012 132 G CA 0.373 45.482 45.100 0.015 0.000 0.618 132 G HN 0.663 nan 8.290 nan 0.000 0.521 133 N N 0.053 118.766 118.700 0.022 0.000 2.511 133 N HA 0.235 4.976 4.740 0.002 0.000 0.190 133 N C 1.007 176.536 175.510 0.033 0.000 1.037 133 N CA 0.696 53.758 53.050 0.019 0.000 0.895 133 N CB 0.340 38.831 38.487 0.007 0.000 1.149 133 N HN 0.466 nan 8.380 nan 0.000 0.437 134 I N 1.776 122.379 120.570 0.056 0.000 2.336 134 I HA 0.088 4.259 4.170 0.002 0.000 0.292 134 I C -0.264 175.907 176.117 0.090 0.000 0.991 134 I CA -0.684 60.664 61.300 0.080 0.000 1.227 134 I CB 1.366 39.443 38.000 0.128 0.000 1.366 134 I HN -0.125 nan 8.210 nan 0.000 0.466 135 D N 7.074 127.517 120.400 0.072 0.000 2.483 135 D HA 0.130 4.771 4.640 0.002 0.000 0.220 135 D C -0.310 176.035 176.300 0.075 0.000 1.173 135 D CA -0.209 53.832 54.000 0.070 0.000 0.964 135 D CB 0.496 41.324 40.800 0.046 0.000 1.046 135 D HN 0.078 nan 8.370 nan 0.000 0.517 136 V N 4.547 124.527 119.914 0.111 0.000 2.529 136 V HA 0.009 4.130 4.120 0.002 0.000 0.292 136 V C 0.651 176.739 176.094 -0.010 0.000 1.028 136 V CA -0.134 62.207 62.300 0.069 0.000 1.074 136 V CB 0.918 32.819 31.823 0.131 0.000 0.958 136 V HN 0.389 nan 8.190 nan 0.000 0.481 137 Q N 4.305 124.070 119.800 -0.059 0.000 2.377 137 Q HA 0.372 4.713 4.340 0.002 0.000 0.249 137 Q C -0.593 175.312 176.000 -0.157 0.000 1.005 137 Q CA -0.219 55.538 55.803 -0.078 0.000 0.912 137 Q CB 1.470 30.177 28.738 -0.050 0.000 1.223 137 Q HN 0.566 nan 8.270 nan 0.000 0.459 138 V N 2.010 121.817 119.914 -0.178 0.000 2.427 138 V HA 0.457 4.579 4.120 0.002 0.000 0.286 138 V C 0.153 176.154 176.094 -0.155 0.000 1.034 138 V CA -0.460 61.692 62.300 -0.247 0.000 0.893 138 V CB 1.717 33.335 31.823 -0.342 0.000 0.982 138 V HN 0.626 nan 8.190 nan 0.000 0.452 139 S N 3.103 118.706 115.700 -0.162 0.000 2.568 139 S HA 0.794 5.266 4.470 0.002 0.000 0.302 139 S C -0.641 173.860 174.600 -0.165 0.000 1.082 139 S CA -0.661 57.459 58.200 -0.134 0.000 1.009 139 S CB 2.123 65.252 63.200 -0.118 0.000 1.069 139 S HN 0.461 nan 8.310 nan 0.000 0.500 140 V N 3.173 123.005 119.914 -0.138 0.000 2.482 140 V HA 0.414 4.536 4.120 0.002 0.000 0.295 140 V C -0.480 175.536 176.094 -0.129 0.000 1.026 140 V CA -0.934 61.278 62.300 -0.146 0.000 0.856 140 V CB 1.199 32.980 31.823 -0.071 0.000 1.001 140 V HN 0.966 nan 8.190 nan 0.000 0.424 141 N N 3.810 122.400 118.700 -0.184 0.000 2.725 141 N HA -0.213 4.528 4.740 0.002 0.000 0.249 141 N C 1.161 176.675 175.510 0.007 0.000 1.103 141 N CA 1.868 54.901 53.050 -0.029 0.000 0.707 141 N CB -1.181 37.311 38.487 0.009 0.000 1.043 141 N HN 1.603 nan 8.380 nan 0.000 0.553 142 G N -2.345 106.435 108.800 -0.033 0.000 2.195 142 G HA2 -0.296 3.665 3.960 0.002 0.000 0.246 142 G HA3 -0.296 3.665 3.960 0.002 0.000 0.246 142 G C -0.021 174.872 174.900 -0.012 0.000 0.984 142 G CA 0.520 45.627 45.100 0.012 0.000 0.633 142 G HN 0.428 nan 8.290 nan 0.000 0.525 143 L N 0.293 121.498 121.223 -0.030 0.000 2.304 143 L HA 0.851 5.192 4.340 0.002 0.000 0.268 143 L C 1.054 177.901 176.870 -0.039 0.000 1.010 143 L CA -0.878 53.947 54.840 -0.025 0.000 0.813 143 L CB 1.654 43.703 42.059 -0.016 0.000 1.315 143 L HN 0.260 nan 8.230 nan 0.000 0.445 144 A N 1.041 123.843 122.820 -0.029 0.000 2.498 144 A HA 0.277 4.599 4.320 0.002 0.000 0.239 144 A C -0.119 177.446 177.584 -0.033 0.000 1.068 144 A CA -0.234 51.783 52.037 -0.033 0.000 0.766 144 A CB 0.161 19.149 19.000 -0.021 0.000 1.003 144 A HN 0.543 nan 8.150 nan 0.000 0.497 145 L N 0.000 121.198 121.223 -0.041 0.000 2.949 145 L HA 0.000 4.341 4.340 0.002 0.000 0.249 145 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 145 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502