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 1w5p_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVCLCEFTT HGQCGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR DAVXXXXXXX XXNKATYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR G 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.575 177.584 -0.014 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 6 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 7 N N 1.218 119.904 118.700 -0.024 0.000 3.298 7 N HA 0.393 5.133 4.740 0.000 0.000 0.292 7 N C -0.520 174.974 175.510 -0.025 0.000 1.271 7 N CA -0.126 52.908 53.050 -0.026 0.000 1.184 7 N CB 0.189 38.652 38.487 -0.041 0.000 1.452 7 N HN 0.349 nan 8.380 nan 0.000 0.534 8 R N 1.397 121.895 120.500 -0.004 0.000 2.347 8 R HA 0.527 4.867 4.340 0.000 0.000 0.304 8 R C -0.444 175.880 176.300 0.041 0.000 1.072 8 R CA -0.213 55.896 56.100 0.016 0.000 0.980 8 R CB 0.738 31.052 30.300 0.025 0.000 0.986 8 R HN 0.292 nan 8.270 nan 0.000 0.448 9 A N 3.204 126.064 122.820 0.067 0.000 2.455 9 A HA 0.236 4.556 4.320 0.000 0.000 0.300 9 A C -1.426 176.275 177.584 0.197 0.000 1.040 9 A CA -0.774 51.334 52.037 0.118 0.000 0.697 9 A CB 0.863 19.913 19.000 0.084 0.000 1.265 9 A HN 0.739 nan 8.150 nan 0.000 0.407 10 Y N 4.441 124.790 120.300 0.082 0.000 2.597 10 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 10 Y C -1.029 174.936 175.900 0.109 0.000 1.216 10 Y CA -0.361 57.785 58.100 0.076 0.000 1.463 10 Y CB 0.919 39.401 38.460 0.037 0.000 1.303 10 Y HN 0.543 nan 8.280 nan 0.000 0.576 11 P HA 0.007 nan 4.420 nan 0.000 0.262 11 P C 0.424 177.525 177.300 -0.331 0.000 1.304 11 P CA 0.640 63.222 63.100 -0.865 0.000 0.859 11 P CB 0.062 31.127 31.700 -1.057 0.000 1.310 12 Y N 1.056 121.253 120.300 -0.172 0.000 2.181 12 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 12 Y C 1.224 177.092 175.900 -0.052 0.000 1.146 12 Y CA 1.253 59.299 58.100 -0.090 0.000 1.164 12 Y CB -0.935 37.492 38.460 -0.055 0.000 0.982 12 Y HN -0.125 nan 8.280 nan 0.000 0.515 13 T N 2.468 117.110 114.554 0.147 0.000 2.743 13 T HA 0.451 4.801 4.350 0.000 0.000 0.292 13 T C -0.296 174.471 174.700 0.113 0.000 0.972 13 T CA -0.627 61.535 62.100 0.104 0.000 0.967 13 T CB 0.533 69.460 68.868 0.099 0.000 0.926 13 T HN 0.043 nan 8.240 nan 0.000 0.459 14 R N 3.266 123.816 120.500 0.084 0.000 2.371 14 R HA 0.342 4.682 4.340 0.000 0.000 0.312 14 R C 0.805 177.144 176.300 0.065 0.000 0.980 14 R CA -0.484 55.682 56.100 0.111 0.000 0.867 14 R CB 1.009 31.359 30.300 0.083 0.000 1.163 14 R HN 0.575 nan 8.270 nan 0.000 0.492 15 L N 1.982 123.241 121.223 0.060 0.000 2.456 15 L HA -0.057 4.283 4.340 0.000 0.000 0.224 15 L C 1.911 178.786 176.870 0.009 0.000 1.148 15 L CA 1.128 55.984 54.840 0.027 0.000 0.825 15 L CB -0.191 41.879 42.059 0.019 0.000 0.937 15 L HN 0.419 nan 8.230 nan 0.000 0.450 16 R N -0.173 120.337 120.500 0.017 0.000 2.280 16 R HA -0.047 4.293 4.340 0.000 0.000 0.207 16 R C 2.223 178.517 176.300 -0.011 0.000 1.043 16 R CA 0.433 56.534 56.100 0.001 0.000 1.006 16 R CB -0.098 30.208 30.300 0.011 0.000 0.885 16 R HN 0.406 nan 8.270 nan 0.000 0.467 17 R N 0.480 120.977 120.500 -0.005 0.000 2.073 17 R HA -0.064 4.276 4.340 0.000 0.000 0.234 17 R C 1.635 177.904 176.300 -0.053 0.000 1.134 17 R CA 1.226 57.316 56.100 -0.017 0.000 0.952 17 R CB -0.318 29.980 30.300 -0.004 0.000 0.850 17 R HN 0.201 nan 8.270 nan 0.000 0.433 18 N N 0.927 119.592 118.700 -0.059 0.000 2.309 18 N HA -0.106 4.634 4.740 0.000 0.000 0.182 18 N C 1.472 176.902 175.510 -0.133 0.000 1.018 18 N CA 0.975 53.960 53.050 -0.108 0.000 0.876 18 N CB -0.110 38.328 38.487 -0.082 0.000 0.972 18 N HN 0.259 nan 8.380 nan 0.000 0.434 19 R N 0.337 120.785 120.500 -0.087 0.000 2.316 19 R HA 0.054 4.394 4.340 0.000 0.000 0.202 19 R C 1.781 178.032 176.300 -0.081 0.000 1.029 19 R CA 0.195 56.247 56.100 -0.080 0.000 1.018 19 R CB 0.057 30.328 30.300 -0.049 0.000 0.888 19 R HN 0.041 nan 8.270 nan 0.000 0.471 20 R N 1.245 121.694 120.500 -0.086 0.000 2.092 20 R HA -0.031 4.309 4.340 0.000 0.000 0.231 20 R C -0.244 176.024 176.300 -0.052 0.000 1.119 20 R CA 1.351 57.420 56.100 -0.052 0.000 0.970 20 R CB 0.155 30.437 30.300 -0.031 0.000 0.864 20 R HN 0.052 nan 8.270 nan 0.000 0.440 21 D N -1.287 119.041 120.400 -0.121 0.000 2.671 21 D HA 0.053 4.693 4.640 0.000 0.000 0.232 21 D C -0.332 175.880 176.300 -0.148 0.000 1.114 21 D CA -0.415 53.535 54.000 -0.083 0.000 0.858 21 D CB 1.716 42.514 40.800 -0.003 0.000 1.544 21 D HN -0.059 nan 8.370 nan 0.000 0.471 22 D N 0.624 121.009 120.400 -0.026 0.000 2.133 22 D HA -0.218 4.422 4.640 0.000 0.000 0.195 22 D C 1.901 178.179 176.300 -0.038 0.000 0.997 22 D CA 1.491 55.480 54.000 -0.018 0.000 0.840 22 D CB -0.071 40.752 40.800 0.039 0.000 0.947 22 D HN 0.467 nan 8.370 nan 0.000 0.452 23 F N 0.621 120.571 119.950 0.001 0.000 2.171 23 F HA -0.071 4.456 4.527 0.000 0.000 0.300 23 F C 2.330 178.131 175.800 0.001 0.000 1.090 23 F CA 1.527 59.527 58.000 0.001 0.000 1.293 23 F CB -1.176 37.825 39.000 0.001 0.000 1.013 23 F HN 0.014 nan 8.300 nan 0.000 0.486 24 S N 0.680 115.624 115.700 -1.260 0.000 2.414 24 S HA -0.044 4.426 4.470 0.000 0.000 0.227 24 S C 1.983 176.382 174.600 -0.335 0.000 1.022 24 S CA 0.420 58.131 58.200 -0.816 0.000 0.958 24 S CB -0.704 61.943 63.200 -0.920 0.000 0.797 24 S HN 0.480 nan 8.310 nan 0.000 0.493 25 R N 1.307 121.645 120.500 -0.270 0.000 2.105 25 R HA 0.046 4.386 4.340 0.000 0.000 0.239 25 R C 2.621 178.871 176.300 -0.084 0.000 1.135 25 R CA 1.418 57.436 56.100 -0.138 0.000 0.967 25 R CB -0.289 29.949 30.300 -0.103 0.000 0.861 25 R HN 0.483 nan 8.270 nan 0.000 0.442 26 R N 0.331 120.792 120.500 -0.064 0.000 2.090 26 R HA 0.009 4.349 4.340 0.000 0.000 0.228 26 R C 2.348 178.644 176.300 -0.007 0.000 1.110 26 R CA 0.782 56.872 56.100 -0.016 0.000 0.973 26 R CB -0.188 30.125 30.300 0.021 0.000 0.869 26 R HN 0.177 nan 8.270 nan 0.000 0.440 27 L N 0.560 121.776 121.223 -0.011 0.000 2.093 27 L HA -0.103 4.237 4.340 0.000 0.000 0.208 27 L C 2.148 179.012 176.870 -0.010 0.000 1.085 27 L CA 0.911 55.758 54.840 0.011 0.000 0.755 27 L CB -0.167 41.915 42.059 0.038 0.000 0.904 27 L HN 0.145 nan 8.230 nan 0.000 0.435 28 V N -3.247 116.645 119.914 -0.036 0.000 3.647 28 V HA 0.115 4.236 4.120 0.000 0.000 0.279 28 V C 1.231 177.309 176.094 -0.026 0.000 1.314 28 V CA -0.386 61.896 62.300 -0.030 0.000 1.125 28 V CB -0.542 31.256 31.823 -0.042 0.000 0.907 28 V HN 0.236 nan 8.190 nan 0.000 0.434 29 R N 1.466 121.951 120.500 -0.026 0.000 2.502 29 R HA 0.020 4.360 4.340 0.000 0.000 0.292 29 R C 0.961 177.252 176.300 -0.016 0.000 0.998 29 R CA 0.650 56.736 56.100 -0.023 0.000 1.056 29 R CB 0.339 30.627 30.300 -0.020 0.000 0.939 29 R HN 0.590 nan 8.270 nan 0.000 0.411 30 E N 2.375 122.564 120.200 -0.017 0.000 2.318 30 E HA 0.022 4.372 4.350 0.000 0.000 0.193 30 E C -0.140 176.453 176.600 -0.012 0.000 0.998 30 E CA 0.448 56.840 56.400 -0.014 0.000 0.859 30 E CB 0.280 29.971 29.700 -0.015 0.000 0.812 30 E HN 0.551 nan 8.360 nan 0.000 0.492 31 N N 0.042 118.734 118.700 -0.013 0.000 2.329 31 N HA 0.341 5.081 4.740 0.000 0.000 0.282 31 N C -1.771 173.733 175.510 -0.010 0.000 1.198 31 N CA -0.352 52.691 53.050 -0.012 0.000 0.790 31 N CB 3.076 41.555 38.487 -0.013 0.000 1.579 31 N HN -0.147 nan 8.380 nan 0.000 0.475 32 V N 1.309 121.218 119.914 -0.008 0.000 2.971 32 V HA 0.507 4.627 4.120 0.000 0.000 0.309 32 V C -1.288 174.804 176.094 -0.003 0.000 1.130 32 V CA -0.763 61.533 62.300 -0.005 0.000 0.964 32 V CB 2.489 34.310 31.823 -0.003 0.000 1.029 32 V HN 0.545 nan 8.190 nan 0.000 0.427 33 L N 5.452 126.675 121.223 -0.000 0.000 2.312 33 L HA 0.859 5.199 4.340 0.000 0.000 0.281 33 L C 0.206 177.078 176.870 0.004 0.000 1.070 33 L CA 0.922 55.766 54.840 0.005 0.000 0.805 33 L CB 1.655 43.720 42.059 0.011 0.000 1.174 33 L HN 0.999 nan 8.230 nan 0.000 0.434 34 T N 0.779 115.335 114.554 0.003 0.000 2.901 34 T HA 0.369 4.719 4.350 0.000 0.000 0.293 34 T C 0.993 175.696 174.700 0.004 0.000 1.084 34 T CA -0.147 61.956 62.100 0.004 0.000 1.008 34 T CB 1.189 70.059 68.868 0.003 0.000 1.170 34 T HN 0.661 nan 8.240 nan 0.000 0.509 35 V N -1.105 118.812 119.914 0.006 0.000 2.913 35 V HA 0.032 4.152 4.120 0.000 0.000 0.260 35 V C 1.568 177.662 176.094 -0.001 0.000 1.098 35 V CA 1.568 63.871 62.300 0.004 0.000 1.121 35 V CB -1.072 30.757 31.823 0.010 0.000 0.714 35 V HN 0.798 nan 8.190 nan 0.000 0.487 36 D N 1.128 121.529 120.400 0.001 0.000 2.350 36 D HA -0.089 4.551 4.640 0.000 0.000 0.216 36 D C 1.477 177.778 176.300 0.002 0.000 0.968 36 D CA 1.315 55.317 54.000 0.003 0.000 0.894 36 D CB -0.201 40.602 40.800 0.005 0.000 0.909 36 D HN 0.570 nan 8.370 nan 0.000 0.520 37 D N -0.319 120.077 120.400 -0.007 0.000 2.349 37 D HA 0.057 4.697 4.640 0.000 0.000 0.215 37 D C 0.552 176.841 176.300 -0.019 0.000 1.016 37 D CA 0.101 54.090 54.000 -0.018 0.000 0.870 37 D CB 0.726 41.513 40.800 -0.022 0.000 0.917 37 D HN 0.226 nan 8.370 nan 0.000 0.524 38 L N 1.110 122.317 121.223 -0.026 0.000 2.309 38 L HA 0.465 4.805 4.340 0.000 0.000 0.282 38 L C -0.096 176.716 176.870 -0.096 0.000 1.036 38 L CA -0.556 54.249 54.840 -0.059 0.000 0.806 38 L CB 2.042 44.069 42.059 -0.053 0.000 1.220 38 L HN -0.316 nan 8.230 nan 0.000 0.429 39 I N 3.967 124.445 120.570 -0.153 0.000 2.436 39 I HA 0.280 4.450 4.170 0.000 0.000 0.289 39 I C -0.807 175.119 176.117 -0.318 0.000 1.010 39 I CA -0.679 60.490 61.300 -0.218 0.000 1.098 39 I CB 2.326 40.192 38.000 -0.223 0.000 1.266 39 I HN 0.341 nan 8.210 nan 0.000 0.434 40 L N 9.981 130.981 121.223 -0.371 0.000 2.257 40 L HA 0.613 4.953 4.340 0.000 0.000 0.290 40 L C -2.522 174.060 176.870 -0.481 0.000 1.044 40 L CA -1.796 52.750 54.840 -0.491 0.000 0.810 40 L CB 0.717 42.355 42.059 -0.702 0.000 1.193 40 L HN 0.232 nan 8.230 nan 0.000 0.425 41 P HA 0.322 nan 4.420 nan 0.000 0.279 41 P C -1.387 175.742 177.300 -0.286 0.000 1.239 41 P CA -0.259 62.642 63.100 -0.332 0.000 0.789 41 P CB 1.451 32.888 31.700 -0.439 0.000 0.933 42 V N 3.343 123.145 119.914 -0.187 0.000 2.709 42 V HA 0.419 4.539 4.120 0.000 0.000 0.308 42 V C -0.500 175.494 176.094 -0.166 0.000 1.062 42 V CA -0.496 61.719 62.300 -0.142 0.000 0.901 42 V CB 1.509 33.325 31.823 -0.012 0.000 1.003 42 V HN 0.286 nan 8.190 nan 0.000 0.425 43 F N 2.794 122.860 119.950 0.193 0.000 2.410 43 F HA 0.651 5.178 4.527 0.000 0.000 0.349 43 F C 0.176 176.032 175.800 0.093 0.000 1.117 43 F CA -0.720 57.359 58.000 0.131 0.000 1.104 43 F CB 1.685 40.695 39.000 0.017 0.000 1.122 43 F HN 0.165 nan 8.300 nan 0.000 0.483 44 V N 5.254 125.316 119.914 0.247 0.000 2.448 44 V HA 0.425 4.545 4.120 0.000 0.000 0.295 44 V C 0.026 176.188 176.094 0.112 0.000 1.025 44 V CA -0.875 61.515 62.300 0.151 0.000 0.859 44 V CB 1.568 33.455 31.823 0.108 0.000 0.988 44 V HN 0.567 nan 8.190 nan 0.000 0.431 45 L N 2.347 123.621 121.223 0.084 0.000 2.399 45 L HA 0.457 4.797 4.340 0.000 0.000 0.265 45 L C 1.297 178.193 176.870 0.043 0.000 1.089 45 L CA -0.417 54.453 54.840 0.050 0.000 0.802 45 L CB 0.945 43.026 42.059 0.037 0.000 1.180 45 L HN 0.595 nan 8.230 nan 0.000 0.454 46 D N 0.218 120.636 120.400 0.030 0.000 2.224 46 D HA -0.006 4.634 4.640 0.000 0.000 0.205 46 D C 0.943 177.256 176.300 0.022 0.000 0.965 46 D CA 0.805 54.821 54.000 0.027 0.000 0.852 46 D CB 0.365 41.176 40.800 0.019 0.000 0.947 46 D HN 0.616 nan 8.370 nan 0.000 0.494 47 G N -0.774 108.037 108.800 0.018 0.000 2.630 47 G HA2 0.486 4.446 3.960 0.000 0.000 0.223 47 G HA3 0.486 4.446 3.960 0.000 0.000 0.223 47 G C -0.722 174.186 174.900 0.015 0.000 1.434 47 G CA -0.255 44.853 45.100 0.014 0.000 1.057 47 G HN 0.033 nan 8.290 nan 0.000 0.570 48 V N -0.680 119.240 119.914 0.011 0.000 2.876 48 V HA 0.448 4.568 4.120 0.000 0.000 0.312 48 V C 0.047 176.145 176.094 0.008 0.000 1.085 48 V CA -0.786 61.520 62.300 0.010 0.000 0.945 48 V CB 1.404 33.231 31.823 0.006 0.000 1.017 48 V HN 0.930 nan 8.190 nan 0.000 0.428 49 N N 1.514 120.219 118.700 0.008 0.000 2.740 49 N HA -0.186 4.554 4.740 0.000 0.000 0.248 49 N C -0.442 175.072 175.510 0.008 0.000 1.062 49 N CA 0.662 53.715 53.050 0.006 0.000 0.704 49 N CB -0.580 37.909 38.487 0.003 0.000 0.968 49 N HN 0.830 nan 8.380 nan 0.000 0.547 50 Q N 0.071 119.878 119.800 0.012 0.000 2.347 50 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 50 Q C -0.602 175.410 176.000 0.020 0.000 1.064 50 Q CA -0.651 55.160 55.803 0.013 0.000 0.800 50 Q CB 2.326 31.070 28.738 0.011 0.000 1.304 50 Q HN 0.164 nan 8.270 nan 0.000 0.438 51 R N 1.074 121.585 120.500 0.018 0.000 2.771 51 R HA 0.516 4.856 4.340 0.000 0.000 0.274 51 R C -1.075 175.234 176.300 0.014 0.000 0.987 51 R CA -0.770 55.345 56.100 0.026 0.000 0.908 51 R CB 2.388 32.707 30.300 0.032 0.000 1.213 51 R HN 0.555 nan 8.270 nan 0.000 0.468 52 E N 0.507 120.715 120.200 0.013 0.000 2.256 52 E HA 0.287 4.637 4.350 0.000 0.000 0.268 52 E C -1.142 175.452 176.600 -0.010 0.000 0.877 52 E CA -0.547 55.848 56.400 -0.008 0.000 0.757 52 E CB 2.572 32.254 29.700 -0.030 0.000 1.183 52 E HN 0.333 nan 8.360 nan 0.000 0.418 53 S N 2.195 117.886 115.700 -0.014 0.000 2.565 53 S HA 0.338 4.808 4.470 0.000 0.000 0.274 53 S C 0.148 174.720 174.600 -0.047 0.000 1.309 53 S CA -0.447 57.744 58.200 -0.015 0.000 1.043 53 S CB 0.339 63.536 63.200 -0.005 0.000 0.939 53 S HN 0.334 nan 8.310 nan 0.000 0.504 54 I N 4.879 125.411 120.570 -0.063 0.000 2.304 54 I HA 0.225 4.395 4.170 0.000 0.000 0.291 54 I C -1.661 174.413 176.117 -0.072 0.000 1.018 54 I CA -2.255 58.978 61.300 -0.112 0.000 1.260 54 I CB 1.524 39.413 38.000 -0.184 0.000 1.390 54 I HN 0.436 nan 8.210 nan 0.000 0.475 55 P HA -0.168 nan 4.420 nan 0.000 0.215 55 P C 1.252 178.535 177.300 -0.029 0.000 1.153 55 P CA 1.205 64.281 63.100 -0.041 0.000 0.853 55 P CB 0.150 31.823 31.700 -0.045 0.000 0.788 56 S N -2.742 112.932 115.700 -0.042 0.000 2.631 56 S HA 0.192 4.662 4.470 0.000 0.000 0.217 56 S C 0.822 175.431 174.600 0.015 0.000 0.958 56 S CA 0.057 58.247 58.200 -0.016 0.000 0.920 56 S CB -0.749 62.435 63.200 -0.026 0.000 0.776 56 S HN 0.026 nan 8.310 nan 0.000 0.517 57 M N 2.129 121.736 119.600 0.011 0.000 2.353 57 M HA 0.368 4.849 4.480 0.000 0.000 0.218 57 M C -3.086 173.309 176.300 0.159 0.000 1.044 57 M CA -1.773 53.586 55.300 0.098 0.000 0.615 57 M CB 1.766 34.300 32.600 -0.111 0.000 1.531 57 M HN -0.149 nan 8.290 nan 0.000 0.378 58 P HA 0.076 nan 4.420 nan 0.000 0.261 58 P C 1.047 178.476 177.300 0.216 0.000 1.183 58 P CA 1.378 64.556 63.100 0.131 0.000 0.761 58 P CB 0.583 32.325 31.700 0.069 0.000 0.785 59 G N 1.268 110.154 108.800 0.143 0.000 2.195 59 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 59 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 59 G C -0.017 174.954 174.900 0.117 0.000 0.984 59 G CA -0.083 45.112 45.100 0.160 0.000 0.633 59 G HN 0.543 nan 8.290 nan 0.000 0.525 60 V N 0.955 120.897 119.914 0.046 0.000 2.532 60 V HA 0.665 4.785 4.120 0.000 0.000 0.295 60 V C 0.102 176.219 176.094 0.037 0.000 1.041 60 V CA -0.532 61.761 62.300 -0.011 0.000 0.926 60 V CB 1.712 33.421 31.823 -0.190 0.000 0.992 60 V HN 0.371 nan 8.190 nan 0.000 0.457 61 E N 3.123 123.380 120.200 0.095 0.000 2.248 61 E HA 0.498 4.848 4.350 0.000 0.000 0.267 61 E C -0.980 175.711 176.600 0.151 0.000 0.877 61 E CA -0.940 55.516 56.400 0.094 0.000 0.759 61 E CB 2.424 32.183 29.700 0.097 0.000 1.182 61 E HN 0.540 nan 8.360 nan 0.000 0.418 62 R N 2.214 122.777 120.500 0.105 0.000 2.438 62 R HA 0.379 4.719 4.340 0.000 0.000 0.287 62 R C -0.369 175.998 176.300 0.111 0.000 1.077 62 R CA -0.058 56.124 56.100 0.136 0.000 1.034 62 R CB 0.405 30.732 30.300 0.045 0.000 0.993 62 R HN 0.328 nan 8.270 nan 0.000 0.459 63 L N 1.787 123.090 121.223 0.134 0.000 2.385 63 L HA 0.310 4.650 4.340 0.000 0.000 0.273 63 L C 0.400 177.321 176.870 0.086 0.000 0.990 63 L CA -0.914 53.989 54.840 0.106 0.000 0.821 63 L CB 2.090 44.228 42.059 0.132 0.000 1.279 63 L HN 0.745 nan 8.230 nan 0.000 0.412 64 S N 1.714 117.449 115.700 0.057 0.000 2.589 64 S HA 0.269 4.739 4.470 0.000 0.000 0.265 64 S C 1.200 175.829 174.600 0.049 0.000 1.342 64 S CA -0.531 57.697 58.200 0.047 0.000 1.005 64 S CB 0.987 64.205 63.200 0.030 0.000 0.909 64 S HN 0.552 nan 8.310 nan 0.000 0.555 65 I N 1.456 122.053 120.570 0.045 0.000 2.226 65 I HA -0.213 3.957 4.170 0.000 0.000 0.245 65 I C 2.444 178.582 176.117 0.036 0.000 1.100 65 I CA 1.747 63.074 61.300 0.046 0.000 1.374 65 I CB -0.605 37.419 38.000 0.040 0.000 1.057 65 I HN 0.851 nan 8.210 nan 0.000 0.413 66 D N 0.614 121.028 120.400 0.023 0.000 2.149 66 D HA -0.255 4.385 4.640 0.000 0.000 0.198 66 D C 1.809 178.112 176.300 0.006 0.000 0.990 66 D CA 1.292 55.300 54.000 0.012 0.000 0.839 66 D CB -0.493 40.311 40.800 0.005 0.000 0.948 66 D HN 0.382 nan 8.370 nan 0.000 0.460 67 Q N 0.006 119.811 119.800 0.008 0.000 2.123 67 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 67 Q C 2.492 178.473 176.000 -0.031 0.000 0.966 67 Q CA 0.232 56.031 55.803 -0.008 0.000 0.845 67 Q CB -0.473 28.272 28.738 0.011 0.000 0.907 67 Q HN 0.335 nan 8.270 nan 0.000 0.439 68 L N 0.706 121.936 121.223 0.012 0.000 2.042 68 L HA -0.161 4.179 4.340 0.000 0.000 0.210 68 L C 2.074 178.921 176.870 -0.038 0.000 1.076 68 L CA 1.543 56.395 54.840 0.020 0.000 0.749 68 L CB -0.609 41.514 42.059 0.106 0.000 0.893 68 L HN 0.129 nan 8.230 nan 0.000 0.432 69 L N -1.173 120.070 121.223 0.033 0.000 2.083 69 L HA -0.215 4.125 4.340 0.000 0.000 0.209 69 L C 2.501 179.403 176.870 0.054 0.000 1.083 69 L CA 1.285 56.195 54.840 0.117 0.000 0.752 69 L CB -0.504 41.612 42.059 0.095 0.000 0.899 69 L HN 0.287 nan 8.230 nan 0.000 0.433 70 I N -0.453 120.090 120.570 -0.045 0.000 2.179 70 I HA -0.236 3.934 4.170 0.000 0.000 0.242 70 I C 2.597 178.563 176.117 -0.250 0.000 1.088 70 I CA 1.139 62.384 61.300 -0.092 0.000 1.357 70 I CB -0.226 37.727 38.000 -0.077 0.000 1.051 70 I HN 0.240 nan 8.210 nan 0.000 0.409 71 E N 0.806 120.747 120.200 -0.432 0.000 2.150 71 E HA -0.136 4.214 4.350 0.000 0.000 0.193 71 E C 2.277 178.020 176.600 -1.428 0.000 0.985 71 E CA 1.238 57.114 56.400 -0.874 0.000 0.814 71 E CB -0.285 28.840 29.700 -0.958 0.000 0.752 71 E HN 0.482 nan 8.360 nan 0.000 0.466 72 A N 1.086 123.252 122.820 -1.089 0.000 2.019 72 A HA -0.201 4.119 4.320 0.000 0.000 0.219 72 A C 2.060 179.207 177.584 -0.729 0.000 1.164 72 A CA 1.497 53.062 52.037 -0.785 0.000 0.644 72 A CB -0.391 18.353 19.000 -0.427 0.000 0.805 72 A HN 0.190 nan 8.150 nan 0.000 0.449 73 E N -0.580 119.361 120.200 -0.432 0.000 2.085 73 E HA -0.235 4.115 4.350 0.000 0.000 0.194 73 E C 1.991 178.468 176.600 -0.204 0.000 0.994 73 E CA 1.526 57.814 56.400 -0.187 0.000 0.801 73 E CB -0.031 29.703 29.700 0.057 0.000 0.743 73 E HN 0.637 nan 8.360 nan 0.000 0.453 74 E N -0.523 119.516 120.200 -0.268 0.000 2.112 74 E HA -0.135 4.215 4.350 0.000 0.000 0.190 74 E C 1.473 178.050 176.600 -0.039 0.000 0.979 74 E CA 1.129 57.439 56.400 -0.151 0.000 0.814 74 E CB -0.254 29.354 29.700 -0.153 0.000 0.762 74 E HN 0.333 nan 8.360 nan 0.000 0.460 75 W N 0.385 121.610 121.300 -0.124 0.000 2.338 75 W HA -0.123 4.537 4.660 0.000 0.000 0.304 75 W C 2.133 178.561 176.519 -0.151 0.000 1.212 75 W CA 0.832 58.099 57.345 -0.129 0.000 1.264 75 W CB -1.314 28.056 29.460 -0.149 0.000 1.142 75 W HN 0.029 nan 8.180 nan 0.000 0.512 76 V N 1.000 120.890 119.914 -0.039 0.000 2.343 76 V HA -0.257 3.863 4.120 0.000 0.000 0.247 76 V C 2.598 178.682 176.094 -0.016 0.000 1.051 76 V CA 2.300 64.548 62.300 -0.088 0.000 1.036 76 V CB -1.546 30.123 31.823 -0.257 0.000 0.654 76 V HN 0.140 nan 8.190 nan 0.000 0.451 77 A N -0.455 122.358 122.820 -0.012 0.000 1.978 77 A HA -0.144 4.176 4.320 0.000 0.000 0.220 77 A C 2.132 179.734 177.584 0.030 0.000 1.170 77 A CA 1.626 53.673 52.037 0.015 0.000 0.636 77 A CB -0.505 18.502 19.000 0.012 0.000 0.810 77 A HN 0.535 nan 8.150 nan 0.000 0.448 78 L N -1.586 119.665 121.223 0.047 0.000 2.478 78 L HA 0.141 4.481 4.340 0.000 0.000 0.223 78 L C 1.720 178.614 176.870 0.041 0.000 1.140 78 L CA 0.621 55.494 54.840 0.055 0.000 0.842 78 L CB -0.141 41.971 42.059 0.088 0.000 0.953 78 L HN 0.598 nan 8.230 nan 0.000 0.452 79 G N 0.492 109.312 108.800 0.033 0.000 2.141 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 79 G C 0.267 175.173 174.900 0.011 0.000 0.984 79 G CA -0.398 44.715 45.100 0.021 0.000 0.660 79 G HN 0.244 nan 8.290 nan 0.000 0.525 80 I N 2.016 122.594 120.570 0.012 0.000 2.742 80 I HA 0.065 4.235 4.170 0.000 0.000 0.287 80 I C 0.139 176.239 176.117 -0.028 0.000 1.186 80 I CA -1.112 60.176 61.300 -0.020 0.000 1.417 80 I CB 0.936 38.907 38.000 -0.049 0.000 1.377 80 I HN 0.004 nan 8.210 nan 0.000 0.556 81 P HA -0.016 nan 4.420 nan 0.000 0.219 81 P C 0.050 177.324 177.300 -0.044 0.000 1.150 81 P CA 0.873 63.957 63.100 -0.026 0.000 0.814 81 P CB 0.413 32.105 31.700 -0.013 0.000 0.787 82 A N -0.962 121.812 122.820 -0.078 0.000 2.604 82 A HA 0.661 4.981 4.320 0.000 0.000 0.295 82 A C -1.404 176.085 177.584 -0.158 0.000 1.067 82 A CA -0.673 51.302 52.037 -0.103 0.000 0.683 82 A CB 0.665 19.597 19.000 -0.114 0.000 1.281 82 A HN -0.031 nan 8.150 nan 0.000 0.407 83 L N 0.661 121.788 121.223 -0.159 0.000 2.334 83 L HA 0.820 5.160 4.340 0.000 0.000 0.273 83 L C 0.342 177.072 176.870 -0.233 0.000 1.013 83 L CA -0.907 53.804 54.840 -0.215 0.000 0.816 83 L CB 2.066 44.037 42.059 -0.146 0.000 1.278 83 L HN 0.856 nan 8.230 nan 0.000 0.431 84 A N 3.554 126.204 122.820 -0.283 0.000 2.273 84 A HA 0.701 5.021 4.320 0.000 0.000 0.315 84 A C -0.589 176.714 177.584 -0.468 0.000 1.256 84 A CA -0.460 51.364 52.037 -0.356 0.000 0.851 84 A CB 0.404 19.233 19.000 -0.284 0.000 1.172 84 A HN 0.638 nan 8.150 nan 0.000 0.508 85 L N 2.128 123.037 121.223 -0.523 0.000 2.292 85 L HA 0.495 4.835 4.340 0.000 0.000 0.284 85 L C -1.130 175.326 176.870 -0.689 0.000 1.065 85 L CA -0.173 54.416 54.840 -0.419 0.000 0.806 85 L CB 0.799 42.712 42.059 -0.243 0.000 1.175 85 L HN 0.638 nan 8.230 nan 0.000 0.431 86 F N 3.934 123.875 119.950 -0.016 0.000 2.532 86 F HA 0.372 4.899 4.527 0.000 0.000 0.365 86 F C -2.016 173.865 175.800 0.134 0.000 1.112 86 F CA -2.339 55.719 58.000 0.097 0.000 1.082 86 F CB 1.109 40.186 39.000 0.128 0.000 1.319 86 F HN 0.257 nan 8.300 nan 0.000 0.457 87 P HA 0.106 nan 4.420 nan 0.000 0.272 87 P C -0.539 176.820 177.300 0.098 0.000 1.223 87 P CA -0.103 63.087 63.100 0.149 0.000 0.784 87 P CB 1.978 33.766 31.700 0.147 0.000 0.923 88 V N 3.001 122.946 119.914 0.051 0.000 2.275 88 V HA 0.140 4.261 4.120 0.000 0.000 0.272 88 V C 0.566 176.624 176.094 -0.061 0.000 1.028 88 V CA -0.204 62.076 62.300 -0.033 0.000 0.810 88 V CB 0.538 32.342 31.823 -0.033 0.000 1.043 88 V HN 0.523 nan 8.190 nan 0.000 0.453 89 T N 7.854 122.329 114.554 -0.132 0.000 2.814 89 T HA 0.248 4.598 4.350 0.000 0.000 0.297 89 T C -2.266 172.390 174.700 -0.072 0.000 0.956 89 T CA -0.713 61.323 62.100 -0.106 0.000 1.123 89 T CB 0.936 69.664 68.868 -0.234 0.000 0.902 89 T HN 0.381 nan 8.240 nan 0.000 0.528 90 P HA 0.023 nan 4.420 nan 0.000 0.265 90 P C 1.121 178.402 177.300 -0.031 0.000 1.193 90 P CA -0.142 62.941 63.100 -0.027 0.000 0.765 90 P CB 0.509 32.204 31.700 -0.008 0.000 0.823 91 V N 3.864 123.755 119.914 -0.037 0.000 2.469 91 V HA -0.243 3.877 4.120 0.000 0.000 0.251 91 V C 2.023 178.102 176.094 -0.024 0.000 1.064 91 V CA 2.310 64.587 62.300 -0.038 0.000 1.066 91 V CB -0.922 30.880 31.823 -0.036 0.000 0.667 91 V HN 0.698 nan 8.190 nan 0.000 0.461 92 E N 0.135 120.325 120.200 -0.016 0.000 2.265 92 E HA -0.277 4.073 4.350 0.000 0.000 0.196 92 E C 1.791 178.388 176.600 -0.005 0.000 0.996 92 E CA 1.533 57.927 56.400 -0.009 0.000 0.832 92 E CB -0.389 29.307 29.700 -0.007 0.000 0.756 92 E HN 0.650 nan 8.360 nan 0.000 0.491 93 K N 0.788 121.189 120.400 0.001 0.000 2.444 93 K HA 0.121 4.441 4.320 0.000 0.000 0.193 93 K C 0.496 177.112 176.600 0.025 0.000 1.024 93 K CA 0.017 56.313 56.287 0.015 0.000 1.077 93 K CB 0.371 32.893 32.500 0.035 0.000 0.833 93 K HN 0.032 nan 8.250 nan 0.000 0.517 94 K N 1.427 121.831 120.400 0.005 0.000 2.168 94 K HA 0.167 4.487 4.320 0.000 0.000 0.258 94 K C 0.180 176.772 176.600 -0.014 0.000 1.010 94 K CA -0.143 56.142 56.287 -0.003 0.000 0.929 94 K CB 1.234 33.706 32.500 -0.045 0.000 0.998 94 K HN 0.019 nan 8.250 nan 0.000 0.479 95 S N 0.069 115.755 115.700 -0.023 0.000 2.611 95 S HA 0.234 4.705 4.470 0.000 0.000 0.268 95 S C 0.481 175.067 174.600 -0.024 0.000 1.156 95 S CA -0.972 57.218 58.200 -0.018 0.000 0.817 95 S CB 0.383 63.577 63.200 -0.011 0.000 1.122 95 S HN 0.489 nan 8.310 nan 0.000 0.466 96 L N 0.862 122.094 121.223 0.015 0.000 2.141 96 L HA -0.004 4.336 4.340 0.000 0.000 0.209 96 L C 1.967 178.873 176.870 0.061 0.000 1.094 96 L CA 1.841 56.718 54.840 0.061 0.000 0.763 96 L CB -0.630 41.482 42.059 0.088 0.000 0.908 96 L HN 0.915 nan 8.230 nan 0.000 0.437 97 D N -0.043 120.379 120.400 0.038 0.000 2.340 97 D HA 0.012 4.652 4.640 0.000 0.000 0.220 97 D C 1.188 177.507 176.300 0.032 0.000 1.039 97 D CA 0.656 54.683 54.000 0.046 0.000 0.866 97 D CB 0.118 40.949 40.800 0.051 0.000 0.913 97 D HN 0.131 nan 8.370 nan 0.000 0.523 98 A N -0.483 122.339 122.820 0.003 0.000 2.826 98 A HA -0.175 4.145 4.320 0.000 0.000 0.274 98 A C 1.849 179.331 177.584 -0.170 0.000 1.443 98 A CA 1.206 53.238 52.037 -0.009 0.000 0.833 98 A CB -2.249 16.776 19.000 0.041 0.000 1.023 98 A HN 0.837 nan 8.150 nan 0.000 0.600 99 A N -0.758 121.921 122.820 -0.236 0.000 2.019 99 A HA 0.034 4.354 4.320 0.000 0.000 0.219 99 A C 1.665 178.712 177.584 -0.895 0.000 1.164 99 A CA 2.088 53.740 52.037 -0.641 0.000 0.644 99 A CB -0.290 18.513 19.000 -0.327 0.000 0.805 99 A HN 1.023 nan 8.150 nan 0.000 0.449 100 E N 0.476 120.407 120.200 -0.449 0.000 2.267 100 E HA -0.081 4.269 4.350 0.000 0.000 0.197 100 E C 1.875 178.058 176.600 -0.695 0.000 0.998 100 E CA 1.213 57.403 56.400 -0.350 0.000 0.830 100 E CB -0.457 29.258 29.700 0.026 0.000 0.751 100 E HN 0.513 nan 8.360 nan 0.000 0.491 101 A N 0.094 122.270 122.820 -1.073 0.000 1.948 101 A HA -0.205 4.115 4.320 0.000 0.000 0.220 101 A C 1.681 178.895 177.584 -0.617 0.000 1.177 101 A CA 1.824 53.074 52.037 -1.312 0.000 0.636 101 A CB -0.856 17.673 19.000 -0.785 0.000 0.815 101 A HN 0.605 nan 8.150 nan 0.000 0.449 102 Y N -2.246 117.844 120.300 -0.350 0.000 2.584 102 Y HA 0.417 4.967 4.550 0.000 0.000 0.254 102 Y C 0.244 176.059 175.900 -0.142 0.000 1.177 102 Y CA -1.372 56.589 58.100 -0.232 0.000 1.216 102 Y CB -0.925 37.417 38.460 -0.195 0.000 1.172 102 Y HN 0.146 nan 8.280 nan 0.000 0.529 103 N N 4.669 123.242 118.700 -0.211 0.000 2.440 103 N HA 0.010 4.750 4.740 0.000 0.000 0.265 103 N C -1.560 173.943 175.510 -0.010 0.000 1.239 103 N CA -1.654 51.343 53.050 -0.088 0.000 0.909 103 N CB 1.163 39.581 38.487 -0.116 0.000 1.066 103 N HN 0.128 nan 8.380 nan 0.000 0.474 104 P HA -0.076 nan 4.420 nan 0.000 0.225 104 P C -0.048 177.268 177.300 0.026 0.000 1.148 104 P CA 1.191 64.309 63.100 0.030 0.000 0.779 104 P CB 0.457 32.176 31.700 0.032 0.000 0.780 105 E N -0.273 119.938 120.200 0.018 0.000 2.499 105 E HA 0.213 4.563 4.350 0.000 0.000 0.199 105 E C 1.113 177.728 176.600 0.026 0.000 1.016 105 E CA -0.182 56.230 56.400 0.020 0.000 0.933 105 E CB 0.273 29.982 29.700 0.014 0.000 1.050 105 E HN 0.142 nan 8.360 nan 0.000 0.462 106 G N 0.884 109.701 108.800 0.029 0.000 2.636 106 G HA2 0.141 4.101 3.960 0.000 0.000 0.246 106 G HA3 0.141 4.101 3.960 0.000 0.000 0.246 106 G C 1.227 176.172 174.900 0.075 0.000 1.216 106 G CA -0.522 44.613 45.100 0.058 0.000 0.854 106 G HN 0.068 nan 8.290 nan 0.000 0.572 107 I N 1.163 121.795 120.570 0.103 0.000 2.151 107 I HA -0.306 3.864 4.170 0.000 0.000 0.243 107 I C 3.127 179.284 176.117 0.067 0.000 1.080 107 I CA 1.844 63.195 61.300 0.084 0.000 1.339 107 I CB -0.222 37.834 38.000 0.094 0.000 1.039 107 I HN 0.547 nan 8.210 nan 0.000 0.409 108 A N -0.011 122.860 122.820 0.086 0.000 1.902 108 A HA -0.271 4.049 4.320 0.000 0.000 0.217 108 A C 2.189 179.753 177.584 -0.033 0.000 1.181 108 A CA 1.775 53.813 52.037 0.001 0.000 0.623 108 A CB -0.559 18.421 19.000 -0.034 0.000 0.818 108 A HN 0.414 nan 8.150 nan 0.000 0.443 109 Q N -0.386 119.431 119.800 0.027 0.000 2.079 109 Q HA -0.051 4.290 4.340 0.000 0.000 0.200 109 Q C 2.241 178.253 176.000 0.019 0.000 0.974 109 Q CA 1.582 57.406 55.803 0.034 0.000 0.840 109 Q CB -0.238 28.542 28.738 0.069 0.000 0.898 109 Q HN 0.661 nan 8.270 nan 0.000 0.430 110 R N 0.042 120.557 120.500 0.025 0.000 2.081 110 R HA -0.043 4.297 4.340 0.000 0.000 0.235 110 R C 2.222 178.533 176.300 0.018 0.000 1.131 110 R CA 1.225 57.338 56.100 0.021 0.000 0.960 110 R CB -0.491 29.825 30.300 0.026 0.000 0.856 110 R HN 0.255 nan 8.270 nan 0.000 0.436 111 A N 0.575 123.405 122.820 0.017 0.000 1.898 111 A HA -0.134 4.187 4.320 0.000 0.000 0.216 111 A C 2.191 179.783 177.584 0.013 0.000 1.181 111 A CA 1.818 53.868 52.037 0.022 0.000 0.620 111 A CB -0.775 18.238 19.000 0.021 0.000 0.819 111 A HN 0.254 nan 8.150 nan 0.000 0.442 112 T N -0.191 114.354 114.554 -0.015 0.000 2.684 112 T HA -0.162 4.188 4.350 0.000 0.000 0.267 112 T C 2.072 176.773 174.700 0.002 0.000 1.036 112 T CA 1.614 63.701 62.100 -0.022 0.000 1.148 112 T CB -0.264 68.569 68.868 -0.058 0.000 0.863 112 T HN 0.493 nan 8.240 nan 0.000 0.436 113 R N 0.817 121.320 120.500 0.005 0.000 2.096 113 R HA 0.006 4.346 4.340 0.000 0.000 0.235 113 R C 2.798 179.102 176.300 0.007 0.000 1.127 113 R CA 1.292 57.396 56.100 0.007 0.000 0.968 113 R CB -0.470 29.835 30.300 0.008 0.000 0.861 113 R HN 0.377 nan 8.270 nan 0.000 0.440 114 A N 1.084 123.911 122.820 0.012 0.000 1.898 114 A HA -0.101 4.219 4.320 0.000 0.000 0.216 114 A C 2.168 179.762 177.584 0.017 0.000 1.181 114 A CA 1.053 53.094 52.037 0.007 0.000 0.620 114 A CB -0.418 18.592 19.000 0.017 0.000 0.819 114 A HN 0.162 nan 8.150 nan 0.000 0.442 115 L N -1.039 120.224 121.223 0.066 0.000 2.109 115 L HA -0.117 4.224 4.340 0.000 0.000 0.207 115 L C 2.760 179.699 176.870 0.115 0.000 1.086 115 L CA 0.748 55.677 54.840 0.149 0.000 0.760 115 L CB -0.375 41.786 42.059 0.170 0.000 0.910 115 L HN 0.231 nan 8.230 nan 0.000 0.437 116 R N 0.051 120.585 120.500 0.057 0.000 2.120 116 R HA -0.178 4.162 4.340 0.000 0.000 0.234 116 R C 2.003 178.310 176.300 0.011 0.000 1.123 116 R CA 1.221 57.345 56.100 0.040 0.000 0.975 116 R CB -0.466 29.847 30.300 0.021 0.000 0.866 116 R HN 0.517 nan 8.270 nan 0.000 0.446 117 E N 0.687 120.876 120.200 -0.018 0.000 2.072 117 E HA -0.165 4.185 4.350 0.000 0.000 0.190 117 E C 2.057 178.585 176.600 -0.119 0.000 0.982 117 E CA 0.758 57.126 56.400 -0.053 0.000 0.803 117 E CB 0.077 29.747 29.700 -0.051 0.000 0.755 117 E HN 0.142 nan 8.360 nan 0.000 0.453 118 R N -0.991 119.386 120.500 -0.206 0.000 2.127 118 R HA 0.006 4.346 4.340 0.000 0.000 0.217 118 R C -0.123 175.733 176.300 -0.741 0.000 1.074 118 R CA 0.723 56.517 56.100 -0.510 0.000 0.991 118 R CB 0.214 30.094 30.300 -0.701 0.000 0.895 118 R HN 0.041 nan 8.270 nan 0.000 0.450 119 F N -0.077 119.874 119.950 0.002 0.000 2.622 119 F HA 0.406 4.933 4.527 0.000 0.000 0.338 119 F C -2.037 173.767 175.800 0.007 0.000 1.334 119 F CA -2.620 55.384 58.000 0.007 0.000 1.179 119 F CB 1.944 40.955 39.000 0.017 0.000 1.471 119 F HN -0.096 nan 8.300 nan 0.000 0.576 120 P HA -0.142 nan 4.420 nan 0.000 0.221 120 P C 1.224 178.569 177.300 0.075 0.000 1.145 120 P CA 1.354 64.496 63.100 0.069 0.000 0.795 120 P CB 0.401 32.122 31.700 0.035 0.000 0.775 121 E N -1.096 119.160 120.200 0.094 0.000 2.478 121 E HA 0.042 4.392 4.350 0.000 0.000 0.194 121 E C 0.621 177.258 176.600 0.061 0.000 1.045 121 E CA -0.102 56.338 56.400 0.067 0.000 0.868 121 E CB -0.230 29.507 29.700 0.061 0.000 0.885 121 E HN 0.224 nan 8.360 nan 0.000 0.505 122 L N 1.242 122.517 121.223 0.087 0.000 2.331 122 L HA 0.331 4.671 4.340 0.000 0.000 0.278 122 L C 0.430 177.315 176.870 0.025 0.000 1.106 122 L CA -0.123 54.747 54.840 0.050 0.000 0.824 122 L CB 1.177 43.273 42.059 0.063 0.000 1.142 122 L HN -0.078 nan 8.230 nan 0.000 0.443 123 G N 6.246 115.040 108.800 -0.010 0.000 2.406 123 G HA2 0.450 4.410 3.960 0.000 0.000 0.251 123 G HA3 0.450 4.410 3.960 0.000 0.000 0.251 123 G C -0.515 174.353 174.900 -0.054 0.000 1.271 123 G CA -0.518 44.561 45.100 -0.035 0.000 0.859 123 G HN 0.528 nan 8.290 nan 0.000 0.540 124 I N 2.884 123.417 120.570 -0.061 0.000 2.389 124 I HA 0.342 4.512 4.170 0.000 0.000 0.288 124 I C -0.162 175.880 176.117 -0.125 0.000 0.999 124 I CA -0.817 60.431 61.300 -0.088 0.000 1.129 124 I CB 1.495 39.458 38.000 -0.062 0.000 1.288 124 I HN 0.301 nan 8.210 nan 0.000 0.444 125 I N 5.968 126.435 120.570 -0.172 0.000 2.354 125 I HA 0.230 4.400 4.170 0.000 0.000 0.286 125 I C 0.684 176.655 176.117 -0.243 0.000 1.007 125 I CA -0.389 60.797 61.300 -0.190 0.000 1.167 125 I CB 1.760 39.632 38.000 -0.213 0.000 1.320 125 I HN 0.586 nan 8.210 nan 0.000 0.458 126 T N 0.466 114.886 114.554 -0.223 0.000 2.902 126 T HA 0.322 4.673 4.350 0.000 0.000 0.280 126 T C -0.436 174.158 174.700 -0.177 0.000 0.992 126 T CA -0.771 61.138 62.100 -0.319 0.000 1.015 126 T CB 1.918 70.434 68.868 -0.587 0.000 1.044 126 T HN 0.420 nan 8.240 nan 0.000 0.520 127 D N 0.678 120.977 120.400 -0.168 0.000 2.329 127 D HA 0.371 5.011 4.640 0.000 0.000 0.232 127 D C -0.920 175.503 176.300 0.205 0.000 1.088 127 D CA -0.534 53.472 54.000 0.010 0.000 0.835 127 D CB 0.864 41.656 40.800 -0.013 0.000 1.078 127 D HN 0.385 nan 8.370 nan 0.000 0.495 128 V N 5.019 125.032 119.914 0.165 0.000 2.304 128 V HA 0.414 4.535 4.120 0.000 0.000 0.269 128 V C -0.176 175.963 176.094 0.076 0.000 1.036 128 V CA -0.396 61.986 62.300 0.137 0.000 0.840 128 V CB 0.431 32.296 31.823 0.070 0.000 1.036 128 V HN 0.782 nan 8.190 nan 0.000 0.466 129 C N 4.777 124.151 119.300 0.125 0.000 3.289 129 C HA 0.392 4.852 4.460 0.000 0.000 0.354 129 C C 0.711 175.827 174.990 0.210 0.000 1.201 129 C CA -0.576 58.501 59.018 0.099 0.000 1.199 129 C CB 1.421 29.192 27.740 0.051 0.000 1.511 129 C HN 0.813 nan 8.230 nan 0.000 0.506 130 L N 2.847 124.160 121.223 0.150 0.000 2.592 130 L HA 0.097 4.437 4.340 0.000 0.000 0.227 130 L C 2.210 179.196 176.870 0.193 0.000 1.127 130 L CA 0.604 55.579 54.840 0.226 0.000 0.884 130 L CB -0.506 41.615 42.059 0.105 0.000 1.065 130 L HN 0.936 nan 8.230 nan 0.000 0.457 131 C N -1.464 117.903 119.300 0.112 0.000 2.432 131 C HA -0.070 4.391 4.460 0.000 0.000 0.282 131 C C 2.131 177.091 174.990 -0.050 0.000 1.388 131 C CA 0.262 59.305 59.018 0.042 0.000 1.777 131 C CB -0.683 27.090 27.740 0.054 0.000 1.882 131 C HN 0.451 nan 8.230 nan 0.000 0.520 132 E N -0.291 119.804 120.200 -0.175 0.000 2.479 132 E HA 0.227 4.577 4.350 0.000 0.000 0.193 132 E C 0.983 177.094 176.600 -0.815 0.000 1.049 132 E CA 0.310 56.407 56.400 -0.505 0.000 0.870 132 E CB -0.298 29.023 29.700 -0.632 0.000 0.944 132 E HN 0.732 nan 8.360 nan 0.000 0.492 133 F N -1.166 118.763 119.950 -0.036 0.000 2.789 133 F HA 0.194 4.721 4.527 0.000 0.000 0.320 133 F C 0.849 176.575 175.800 -0.124 0.000 1.079 133 F CA -0.053 57.906 58.000 -0.070 0.000 1.205 133 F CB -0.052 38.910 39.000 -0.064 0.000 1.046 133 F HN -0.180 nan 8.300 nan 0.000 0.586 134 T N -1.724 112.795 114.554 -0.059 0.000 2.910 134 T HA 0.213 4.563 4.350 0.000 0.000 0.293 134 T C 1.410 175.900 174.700 -0.350 0.000 1.015 134 T CA 0.158 62.075 62.100 -0.305 0.000 1.094 134 T CB 1.501 69.981 68.868 -0.647 0.000 0.968 134 T HN 0.251 nan 8.240 nan 0.000 0.521 135 T N -0.422 113.934 114.554 -0.331 0.000 2.867 135 T HA -0.192 4.158 4.350 0.000 0.000 0.268 135 T C 1.538 176.158 174.700 -0.133 0.000 1.057 135 T CA 1.591 63.594 62.100 -0.162 0.000 1.136 135 T CB -0.821 68.016 68.868 -0.052 0.000 0.874 135 T HN 0.974 nan 8.240 nan 0.000 0.466 136 H N 0.093 119.172 119.070 0.014 0.000 2.563 136 H HA 0.527 5.083 4.556 0.000 0.000 0.264 136 H C 1.837 177.177 175.328 0.020 0.000 0.957 136 H CA -0.083 55.975 56.048 0.016 0.000 1.173 136 H CB -0.583 29.191 29.762 0.020 0.000 1.420 136 H HN 0.461 nan 8.280 nan 0.000 0.551 137 G N 0.092 108.855 108.800 -0.062 0.000 2.159 137 G HA2 -0.311 3.650 3.960 0.000 0.000 0.256 137 G HA3 -0.311 3.650 3.960 0.000 0.000 0.256 137 G C 0.122 175.117 174.900 0.159 0.000 0.977 137 G CA 0.189 45.309 45.100 0.034 0.000 0.652 137 G HN 0.438 nan 8.290 nan 0.000 0.531 138 Q N -0.789 119.237 119.800 0.376 0.000 2.417 138 Q HA 0.360 4.701 4.340 0.000 0.000 0.241 138 Q C 1.517 177.619 176.000 0.170 0.000 1.008 138 Q CA 0.191 56.172 55.803 0.297 0.000 0.901 138 Q CB 0.891 29.775 28.738 0.243 0.000 1.259 138 Q HN 0.334 nan 8.270 nan 0.000 0.489 139 C N 0.733 120.083 119.300 0.083 0.000 2.522 139 C HA 0.216 4.676 4.460 0.000 0.000 0.271 139 C C 1.144 176.067 174.990 -0.113 0.000 1.425 139 C CA 0.292 59.297 59.018 -0.022 0.000 1.751 139 C CB -0.852 26.881 27.740 -0.011 0.000 1.775 139 C HN 0.757 nan 8.230 nan 0.000 0.557 140 G N -0.692 108.018 108.800 -0.150 0.000 3.022 140 G HA2 0.599 4.559 3.960 0.000 0.000 0.284 140 G HA3 0.599 4.559 3.960 0.000 0.000 0.284 140 G C -0.872 174.027 174.900 -0.002 0.000 1.375 140 G CA -0.421 44.605 45.100 -0.124 0.000 0.902 140 G HN -0.066 nan 8.290 nan 0.000 0.538 141 I N 1.093 121.652 120.570 -0.018 0.000 2.496 141 I HA 0.227 4.397 4.170 0.000 0.000 0.285 141 I C 0.360 176.455 176.117 -0.036 0.000 1.080 141 I CA -0.097 61.224 61.300 0.035 0.000 1.404 141 I CB 0.745 38.757 38.000 0.021 0.000 1.403 141 I HN 0.187 nan 8.210 nan 0.000 0.539 142 L N 5.567 126.770 121.223 -0.033 0.000 2.350 142 L HA 0.212 4.552 4.340 0.000 0.000 0.275 142 L C 0.466 177.319 176.870 -0.029 0.000 1.099 142 L CA -0.805 53.968 54.840 -0.111 0.000 0.808 142 L CB 0.983 42.892 42.059 -0.250 0.000 1.149 142 L HN 0.609 nan 8.230 nan 0.000 0.442 143 D N 0.334 120.736 120.400 0.004 0.000 2.447 143 D HA 0.007 4.647 4.640 0.000 0.000 0.265 143 D C 0.362 176.677 176.300 0.026 0.000 1.250 143 D CA -0.482 53.541 54.000 0.037 0.000 1.046 143 D CB 0.581 41.430 40.800 0.081 0.000 1.095 143 D HN 0.367 nan 8.370 nan 0.000 0.555 144 D N -0.987 119.431 120.400 0.030 0.000 2.310 144 D HA -0.081 4.559 4.640 0.000 0.000 0.212 144 D C 0.375 176.688 176.300 0.022 0.000 0.965 144 D CA 0.754 54.767 54.000 0.022 0.000 0.879 144 D CB -0.042 40.770 40.800 0.020 0.000 0.921 144 D HN 0.410 nan 8.370 nan 0.000 0.510 145 D N -0.443 119.979 120.400 0.036 0.000 2.339 145 D HA 0.130 4.771 4.640 0.000 0.000 0.217 145 D C 1.516 177.845 176.300 0.048 0.000 1.050 145 D CA 0.338 54.361 54.000 0.038 0.000 0.856 145 D CB 0.668 41.492 40.800 0.041 0.000 0.922 145 D HN 0.210 nan 8.370 nan 0.000 0.518 146 G N 1.195 110.015 108.800 0.033 0.000 2.136 146 G HA2 -0.318 3.643 3.960 0.000 0.000 0.242 146 G HA3 -0.318 3.643 3.960 0.000 0.000 0.242 146 G C -0.033 174.899 174.900 0.053 0.000 0.989 146 G CA -0.065 45.035 45.100 -0.000 0.000 0.682 146 G HN 0.408 nan 8.290 nan 0.000 0.522 147 Y N 0.911 121.193 120.300 -0.029 0.000 2.319 147 Y HA 0.498 5.049 4.550 0.000 0.000 0.328 147 Y C 0.643 176.526 175.900 -0.028 0.000 1.133 147 Y CA -0.734 57.361 58.100 -0.009 0.000 1.265 147 Y CB 1.275 39.735 38.460 0.000 0.000 1.218 147 Y HN 0.160 nan 8.280 nan 0.000 0.508 148 V N 8.627 128.116 119.914 -0.709 0.000 2.397 148 V HA 0.029 4.149 4.120 0.000 0.000 0.262 148 V C 0.224 175.858 176.094 -0.767 0.000 1.047 148 V CA -0.318 61.605 62.300 -0.628 0.000 1.003 148 V CB -0.490 30.992 31.823 -0.567 0.000 1.037 148 V HN 0.617 nan 8.190 nan 0.000 0.480 149 L N 4.474 125.495 121.223 -0.335 0.000 2.455 149 L HA 0.114 4.454 4.340 0.000 0.000 0.272 149 L C 1.513 178.295 176.870 -0.146 0.000 1.174 149 L CA 0.214 54.975 54.840 -0.132 0.000 0.869 149 L CB 0.091 42.133 42.059 -0.028 0.000 1.130 149 L HN 0.604 nan 8.230 nan 0.000 0.474 150 N N 1.206 119.870 118.700 -0.060 0.000 2.083 150 N HA -0.151 4.589 4.740 0.000 0.000 0.190 150 N C 1.136 176.620 175.510 -0.043 0.000 1.047 150 N CA 1.449 54.463 53.050 -0.059 0.000 0.845 150 N CB 0.247 38.737 38.487 0.006 0.000 1.025 150 N HN 0.638 nan 8.380 nan 0.000 0.428 151 D N -0.532 119.860 120.400 -0.012 0.000 2.162 151 D HA -0.034 4.606 4.640 0.000 0.000 0.203 151 D C 2.001 178.288 176.300 -0.022 0.000 0.967 151 D CA 0.410 54.401 54.000 -0.014 0.000 0.840 151 D CB -0.351 40.448 40.800 -0.002 0.000 0.972 151 D HN 0.070 nan 8.370 nan 0.000 0.482 152 V N 0.867 120.770 119.914 -0.017 0.000 2.392 152 V HA -0.221 3.899 4.120 0.000 0.000 0.249 152 V C 2.368 178.445 176.094 -0.028 0.000 1.059 152 V CA 1.668 63.958 62.300 -0.017 0.000 1.051 152 V CB -0.415 31.404 31.823 -0.006 0.000 0.658 152 V HN 0.153 nan 8.190 nan 0.000 0.455 153 S N -0.339 115.333 115.700 -0.047 0.000 2.383 153 S HA -0.043 4.427 4.470 0.000 0.000 0.227 153 S C 1.872 176.442 174.600 -0.050 0.000 1.026 153 S CA 1.284 59.450 58.200 -0.055 0.000 0.981 153 S CB -0.276 62.862 63.200 -0.104 0.000 0.818 153 S HN 0.512 nan 8.310 nan 0.000 0.472 154 I N 2.072 122.612 120.570 -0.051 0.000 2.248 154 I HA -0.247 3.924 4.170 0.000 0.000 0.248 154 I C 1.907 177.995 176.117 -0.049 0.000 1.107 154 I CA 1.205 62.477 61.300 -0.046 0.000 1.373 154 I CB -0.497 37.480 38.000 -0.038 0.000 1.055 154 I HN 0.205 nan 8.210 nan 0.000 0.418 155 D N 0.440 120.811 120.400 -0.047 0.000 2.144 155 D HA -0.125 4.515 4.640 0.000 0.000 0.199 155 D C 2.328 178.580 176.300 -0.080 0.000 0.984 155 D CA 1.166 55.129 54.000 -0.062 0.000 0.834 155 D CB -0.245 40.522 40.800 -0.056 0.000 0.955 155 D HN 0.213 nan 8.370 nan 0.000 0.465 156 V N 1.056 120.942 119.914 -0.046 0.000 2.379 156 V HA -0.169 3.951 4.120 0.000 0.000 0.245 156 V C 2.672 178.748 176.094 -0.029 0.000 1.044 156 V CA 0.903 63.195 62.300 -0.012 0.000 1.036 156 V CB -0.529 31.329 31.823 0.058 0.000 0.664 156 V HN 0.149 nan 8.190 nan 0.000 0.453 157 L N -0.203 120.995 121.223 -0.042 0.000 2.079 157 L HA -0.167 4.173 4.340 0.000 0.000 0.210 157 L C 2.494 179.312 176.870 -0.088 0.000 1.081 157 L CA 1.103 55.909 54.840 -0.057 0.000 0.752 157 L CB -0.760 41.272 42.059 -0.046 0.000 0.896 157 L HN 0.191 nan 8.230 nan 0.000 0.433 158 V N -0.083 119.778 119.914 -0.088 0.000 2.295 158 V HA -0.261 3.859 4.120 0.000 0.000 0.246 158 V C 2.659 178.672 176.094 -0.136 0.000 1.049 158 V CA 1.741 63.982 62.300 -0.098 0.000 1.024 158 V CB -0.614 31.159 31.823 -0.083 0.000 0.648 158 V HN 0.446 nan 8.190 nan 0.000 0.447 159 R N -0.144 120.251 120.500 -0.176 0.000 2.096 159 R HA -0.225 4.115 4.340 0.000 0.000 0.235 159 R C 2.327 178.521 176.300 -0.177 0.000 1.127 159 R CA 1.758 57.710 56.100 -0.247 0.000 0.968 159 R CB -0.473 29.507 30.300 -0.533 0.000 0.861 159 R HN 0.636 nan 8.270 nan 0.000 0.440 160 Q N 1.003 120.714 119.800 -0.149 0.000 2.020 160 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 160 Q C 2.143 177.801 176.000 -0.570 0.000 0.982 160 Q CA 1.726 57.352 55.803 -0.295 0.000 0.838 160 Q CB -0.136 28.442 28.738 -0.267 0.000 0.899 160 Q HN 0.344 nan 8.270 nan 0.000 0.423 161 A N 0.905 123.499 122.820 -0.376 0.000 1.908 161 A HA -0.186 4.135 4.320 0.000 0.000 0.218 161 A C 2.088 179.531 177.584 -0.235 0.000 1.181 161 A CA 1.456 53.317 52.037 -0.294 0.000 0.627 161 A CB -0.799 18.121 19.000 -0.134 0.000 0.818 161 A HN 0.485 nan 8.150 nan 0.000 0.445 162 L N 0.342 121.452 121.223 -0.189 0.000 2.083 162 L HA -0.188 4.152 4.340 0.000 0.000 0.209 162 L C 3.054 179.837 176.870 -0.145 0.000 1.083 162 L CA 1.545 56.296 54.840 -0.149 0.000 0.752 162 L CB -0.476 41.537 42.059 -0.077 0.000 0.899 162 L HN 0.641 nan 8.230 nan 0.000 0.433 163 S N -1.304 114.309 115.700 -0.144 0.000 2.382 163 S HA -0.234 4.236 4.470 0.000 0.000 0.228 163 S C 1.763 176.371 174.600 0.014 0.000 1.027 163 S CA 1.191 59.353 58.200 -0.063 0.000 0.991 163 S CB -0.798 62.380 63.200 -0.036 0.000 0.823 163 S HN 0.542 nan 8.310 nan 0.000 0.469 164 H N 1.609 120.628 119.070 -0.085 0.000 2.353 164 H HA 0.126 4.682 4.556 0.000 0.000 0.300 164 H C 2.690 177.935 175.328 -0.137 0.000 1.090 164 H CA 0.779 56.772 56.048 -0.093 0.000 1.327 164 H CB -0.304 29.407 29.762 -0.086 0.000 1.383 164 H HN 0.597 nan 8.280 nan 0.000 0.508 165 A N 1.383 124.133 122.820 -0.118 0.000 1.908 165 A HA -0.230 4.090 4.320 0.000 0.000 0.218 165 A C 2.090 179.522 177.584 -0.254 0.000 1.181 165 A CA 1.858 53.690 52.037 -0.342 0.000 0.627 165 A CB -0.381 18.097 19.000 -0.871 0.000 0.818 165 A HN 0.459 nan 8.150 nan 0.000 0.445 166 E N -0.474 119.629 120.200 -0.162 0.000 2.153 166 E HA -0.060 4.290 4.350 0.000 0.000 0.194 166 E C 2.063 178.677 176.600 0.023 0.000 0.988 166 E CA 0.858 57.265 56.400 0.011 0.000 0.811 166 E CB -0.229 29.495 29.700 0.041 0.000 0.746 166 E HN 0.626 nan 8.360 nan 0.000 0.466 167 A N -0.071 122.757 122.820 0.013 0.000 2.167 167 A HA 0.169 4.489 4.320 0.000 0.000 0.214 167 A C 1.733 179.322 177.584 0.008 0.000 1.151 167 A CA 1.028 53.076 52.037 0.019 0.000 0.735 167 A CB -0.179 18.838 19.000 0.028 0.000 0.802 167 A HN 0.359 nan 8.150 nan 0.000 0.467 168 G N -2.412 106.387 108.800 -0.001 0.000 2.168 168 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 168 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 168 G C 0.364 175.255 174.900 -0.014 0.000 0.997 168 G CA 0.076 45.177 45.100 0.001 0.000 0.658 168 G HN 1.517 nan 8.290 nan 0.000 0.513 169 A N -0.147 122.654 122.820 -0.031 0.000 2.540 169 A HA 0.549 4.869 4.320 0.000 0.000 0.239 169 A C 1.275 178.834 177.584 -0.041 0.000 1.061 169 A CA 1.371 53.380 52.037 -0.048 0.000 0.758 169 A CB 0.273 19.235 19.000 -0.063 0.000 0.991 169 A HN 0.521 nan 8.150 nan 0.000 0.502 170 Q N 0.657 120.433 119.800 -0.041 0.000 2.331 170 Q HA 0.173 4.513 4.340 0.000 0.000 0.203 170 Q C -0.257 175.713 176.000 -0.049 0.000 0.944 170 Q CA 0.889 56.671 55.803 -0.035 0.000 0.892 170 Q CB 0.216 28.936 28.738 -0.030 0.000 0.983 170 Q HN 0.518 nan 8.270 nan 0.000 0.482 171 V N 0.591 120.465 119.914 -0.068 0.000 2.686 171 V HA 0.475 4.595 4.120 0.000 0.000 0.306 171 V C -0.801 175.253 176.094 -0.066 0.000 1.065 171 V CA -1.208 61.044 62.300 -0.080 0.000 0.894 171 V CB 1.987 33.734 31.823 -0.126 0.000 1.004 171 V HN -0.002 nan 8.190 nan 0.000 0.424 172 V N 1.112 121.006 119.914 -0.034 0.000 2.513 172 V HA 1.018 5.138 4.120 0.000 0.000 0.299 172 V C 0.070 176.176 176.094 0.021 0.000 1.035 172 V CA -0.625 61.685 62.300 0.017 0.000 0.889 172 V CB 1.662 33.518 31.823 0.055 0.000 0.988 172 V HN 1.291 nan 8.190 nan 0.000 0.440 173 A N 5.259 128.121 122.820 0.069 0.000 2.586 173 A HA 0.827 5.147 4.320 0.000 0.000 0.320 173 A C -2.868 174.848 177.584 0.219 0.000 1.281 173 A CA -1.700 50.431 52.037 0.157 0.000 0.775 173 A CB 0.869 19.990 19.000 0.202 0.000 1.122 173 A HN 0.740 nan 8.150 nan 0.000 0.470 174 P HA 0.091 nan 4.420 nan 0.000 0.269 174 P C 0.755 178.076 177.300 0.036 0.000 1.252 174 P CA 0.336 63.484 63.100 0.080 0.000 0.780 174 P CB 0.987 32.717 31.700 0.051 0.000 0.829 175 S N 1.123 116.674 115.700 -0.248 0.000 2.568 175 S HA 0.015 4.485 4.470 0.000 0.000 0.232 175 S C 0.966 175.377 174.600 -0.316 0.000 0.975 175 S CA -0.273 57.496 58.200 -0.718 0.000 0.949 175 S CB -0.448 62.020 63.200 -1.222 0.000 0.829 175 S HN 0.411 nan 8.310 nan 0.000 0.479 176 D N 0.787 121.108 120.400 -0.131 0.000 2.305 176 D HA -0.035 4.605 4.640 0.000 0.000 0.206 176 D C 0.803 177.100 176.300 -0.004 0.000 0.974 176 D CA 0.142 54.100 54.000 -0.071 0.000 0.871 176 D CB -0.366 40.388 40.800 -0.077 0.000 0.947 176 D HN 0.244 nan 8.370 nan 0.000 0.516 177 M N 0.111 119.724 119.600 0.022 0.000 2.503 177 M HA -0.158 4.322 4.480 0.000 0.000 0.199 177 M C -0.460 175.864 176.300 0.040 0.000 0.466 177 M CA 0.688 56.029 55.300 0.069 0.000 0.510 177 M CB -1.610 31.079 32.600 0.148 0.000 1.858 177 M HN 0.220 nan 8.290 nan 0.000 0.799 178 M N 0.124 119.704 119.600 -0.032 0.000 2.233 178 M HA 0.210 4.690 4.480 0.000 0.000 0.350 178 M C 0.642 176.937 176.300 -0.008 0.000 1.176 178 M CA 0.023 55.294 55.300 -0.048 0.000 1.150 178 M CB 0.271 32.821 32.600 -0.083 0.000 1.530 178 M HN 0.038 nan 8.290 nan 0.000 0.459 179 D N 1.601 122.003 120.400 0.004 0.000 2.424 179 D HA 0.302 4.942 4.640 0.000 0.000 0.244 179 D C 1.300 177.602 176.300 0.004 0.000 1.134 179 D CA 1.077 55.085 54.000 0.013 0.000 0.881 179 D CB 0.678 41.493 40.800 0.025 0.000 1.191 179 D HN 0.911 nan 8.370 nan 0.000 0.445 180 G N 2.618 111.420 108.800 0.005 0.000 2.184 180 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 180 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 180 G C 1.352 176.248 174.900 -0.006 0.000 0.975 180 G CA 0.698 45.798 45.100 0.000 0.000 0.642 180 G HN 0.571 nan 8.290 nan 0.000 0.536 181 R N 0.719 121.214 120.500 -0.008 0.000 2.148 181 R HA 0.080 4.420 4.340 0.000 0.000 0.223 181 R C 2.201 178.495 176.300 -0.010 0.000 1.088 181 R CA 1.660 57.751 56.100 -0.014 0.000 0.985 181 R CB -0.569 29.720 30.300 -0.020 0.000 0.880 181 R HN 0.424 nan 8.270 nan 0.000 0.451 182 I N 1.787 122.355 120.570 -0.004 0.000 2.163 182 I HA -0.126 4.044 4.170 0.000 0.000 0.243 182 I C 2.549 178.662 176.117 -0.007 0.000 1.085 182 I CA 1.726 63.024 61.300 -0.003 0.000 1.347 182 I CB -1.767 36.231 38.000 -0.003 0.000 1.044 182 I HN 0.363 nan 8.210 nan 0.000 0.408 183 G N 0.357 109.153 108.800 -0.007 0.000 2.408 183 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 183 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 183 G C 1.870 176.764 174.900 -0.009 0.000 1.150 183 G CA 0.902 45.998 45.100 -0.007 0.000 0.776 183 G HN 0.490 nan 8.290 nan 0.000 0.542 184 A N 0.805 123.617 122.820 -0.012 0.000 1.902 184 A HA 0.040 4.360 4.320 0.000 0.000 0.217 184 A C 2.392 179.964 177.584 -0.021 0.000 1.181 184 A CA 1.294 53.320 52.037 -0.018 0.000 0.623 184 A CB -0.354 18.633 19.000 -0.022 0.000 0.818 184 A HN 0.371 nan 8.150 nan 0.000 0.443 185 I N -1.135 119.423 120.570 -0.021 0.000 2.252 185 I HA -0.225 3.945 4.170 0.000 0.000 0.245 185 I C 2.660 178.770 176.117 -0.013 0.000 1.102 185 I CA 1.595 62.881 61.300 -0.023 0.000 1.385 185 I CB -0.248 37.738 38.000 -0.024 0.000 1.064 185 I HN 0.294 nan 8.210 nan 0.000 0.414 186 R N 1.508 122.003 120.500 -0.008 0.000 2.083 186 R HA -0.246 4.094 4.340 0.000 0.000 0.237 186 R C 2.074 178.376 176.300 0.002 0.000 1.137 186 R CA 2.044 58.143 56.100 -0.001 0.000 0.951 186 R CB -0.609 29.690 30.300 -0.002 0.000 0.851 186 R HN 0.403 nan 8.270 nan 0.000 0.434 187 E N -0.766 119.432 120.200 -0.003 0.000 2.085 187 E HA -0.186 4.164 4.350 0.000 0.000 0.194 187 E C 1.737 178.336 176.600 -0.001 0.000 0.994 187 E CA 1.421 57.819 56.400 -0.003 0.000 0.801 187 E CB -0.243 29.452 29.700 -0.008 0.000 0.743 187 E HN 0.470 nan 8.360 nan 0.000 0.453 188 A N 0.694 123.512 122.820 -0.004 0.000 1.902 188 A HA -0.141 4.180 4.320 0.000 0.000 0.217 188 A C 2.178 179.782 177.584 0.032 0.000 1.181 188 A CA 1.116 53.152 52.037 -0.000 0.000 0.623 188 A CB -0.618 18.371 19.000 -0.017 0.000 0.818 188 A HN 0.299 nan 8.150 nan 0.000 0.443 189 L N -0.703 120.546 121.223 0.043 0.000 2.046 189 L HA -0.170 4.171 4.340 0.000 0.000 0.208 189 L C 2.714 179.633 176.870 0.083 0.000 1.077 189 L CA 1.313 56.214 54.840 0.103 0.000 0.747 189 L CB -0.517 41.584 42.059 0.070 0.000 0.896 189 L HN 0.350 nan 8.230 nan 0.000 0.432 190 E N -0.479 119.742 120.200 0.035 0.000 2.072 190 E HA -0.199 4.152 4.350 0.000 0.000 0.191 190 E C 2.371 178.967 176.600 -0.007 0.000 0.985 190 E CA 1.410 57.817 56.400 0.013 0.000 0.801 190 E CB -0.229 29.474 29.700 0.006 0.000 0.750 190 E HN 0.284 nan 8.360 nan 0.000 0.452 191 S N 0.326 116.022 115.700 -0.005 0.000 2.370 191 S HA -0.127 4.343 4.470 0.000 0.000 0.226 191 S C 1.885 176.464 174.600 -0.036 0.000 1.033 191 S CA 1.265 59.454 58.200 -0.018 0.000 1.011 191 S CB -0.038 63.153 63.200 -0.015 0.000 0.852 191 S HN 0.299 nan 8.310 nan 0.000 0.457 192 A N -0.486 122.316 122.820 -0.030 0.000 2.238 192 A HA 0.480 4.800 4.320 0.000 0.000 0.208 192 A C 1.615 179.051 177.584 -0.248 0.000 1.177 192 A CA 0.939 52.926 52.037 -0.083 0.000 0.804 192 A CB -0.956 18.058 19.000 0.024 0.000 0.823 192 A HN 1.331 nan 8.150 nan 0.000 0.482 193 G N -1.216 107.475 108.800 -0.181 0.000 2.141 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 193 G C 0.114 174.872 174.900 -0.237 0.000 0.982 193 G CA 0.266 45.245 45.100 -0.202 0.000 0.662 193 G HN 0.659 nan 8.290 nan 0.000 0.527 194 H N 1.652 120.715 119.070 -0.012 0.000 2.768 194 H HA 0.250 4.806 4.556 0.000 0.000 0.219 194 H C 2.067 177.389 175.328 -0.009 0.000 1.898 194 H CA 0.905 56.947 56.048 -0.009 0.000 1.313 194 H CB -0.246 29.510 29.762 -0.010 0.000 1.701 194 H HN 0.509 nan 8.280 nan 0.000 0.534 195 T N -2.721 111.867 114.554 0.056 0.000 3.035 195 T HA -0.079 4.271 4.350 0.000 0.000 0.268 195 T C 1.225 175.946 174.700 0.035 0.000 1.109 195 T CA 0.750 62.871 62.100 0.034 0.000 1.119 195 T CB 0.037 68.911 68.868 0.009 0.000 0.900 195 T HN 0.353 nan 8.240 nan 0.000 0.503 196 N N 0.300 119.027 118.700 0.045 0.000 2.203 196 N HA 0.261 5.001 4.740 0.000 0.000 0.207 196 N C -0.737 174.788 175.510 0.026 0.000 1.130 196 N CA -0.279 52.789 53.050 0.030 0.000 0.861 196 N CB 0.796 39.298 38.487 0.025 0.000 1.005 196 N HN 0.171 nan 8.380 nan 0.000 0.507 197 V N 2.323 122.260 119.914 0.038 0.000 2.479 197 V HA 0.075 4.195 4.120 0.000 0.000 0.281 197 V C 0.672 176.763 176.094 -0.006 0.000 1.031 197 V CA 0.048 62.353 62.300 0.010 0.000 1.038 197 V CB 0.196 32.017 31.823 -0.003 0.000 0.981 197 V HN 0.226 nan 8.190 nan 0.000 0.478 198 R N 3.365 123.850 120.500 -0.025 0.000 2.539 198 R HA 0.483 4.823 4.340 0.000 0.000 0.275 198 R C -0.692 175.581 176.300 -0.044 0.000 1.077 198 R CA -0.221 55.856 56.100 -0.038 0.000 1.097 198 R CB 0.968 31.231 30.300 -0.062 0.000 1.018 198 R HN 0.529 nan 8.270 nan 0.000 0.483 199 V N 4.000 123.889 119.914 -0.042 0.000 2.350 199 V HA 0.266 4.386 4.120 0.000 0.000 0.285 199 V C -0.296 175.763 176.094 -0.058 0.000 1.014 199 V CA -0.509 61.770 62.300 -0.035 0.000 0.831 199 V CB 1.399 33.212 31.823 -0.017 0.000 1.000 199 V HN 0.712 nan 8.190 nan 0.000 0.433 200 M N 5.446 125.000 119.600 -0.078 0.000 2.152 200 M HA 0.632 5.112 4.480 0.000 0.000 0.354 200 M C 0.244 176.519 176.300 -0.042 0.000 1.173 200 M CA -0.433 54.786 55.300 -0.136 0.000 1.110 200 M CB 0.580 33.025 32.600 -0.259 0.000 1.366 200 M HN 0.722 nan 8.290 nan 0.000 0.415 201 A N 4.403 127.212 122.820 -0.018 0.000 2.409 201 A HA 0.285 4.605 4.320 0.000 0.000 0.262 201 A C -1.236 176.396 177.584 0.080 0.000 1.113 201 A CA -0.163 51.908 52.037 0.058 0.000 0.790 201 A CB -0.033 18.980 19.000 0.022 0.000 1.046 201 A HN 0.780 nan 8.150 nan 0.000 0.496 202 Y N 2.951 123.257 120.300 0.009 0.000 2.613 202 Y HA 0.158 4.708 4.550 0.000 0.000 0.354 202 Y C 1.515 177.417 175.900 0.005 0.000 1.063 202 Y CA 0.316 58.432 58.100 0.026 0.000 1.384 202 Y CB 0.625 39.106 38.460 0.035 0.000 1.199 202 Y HN 0.737 nan 8.280 nan 0.000 0.517 203 S N 1.959 117.719 115.700 0.100 0.000 2.371 203 S HA 0.150 4.620 4.470 0.000 0.000 0.219 203 S C 0.987 175.594 174.600 0.012 0.000 1.040 203 S CA 0.566 58.791 58.200 0.040 0.000 0.958 203 S CB 0.150 63.349 63.200 -0.000 0.000 0.860 203 S HN 0.562 nan 8.310 nan 0.000 0.487 204 A N 1.815 124.641 122.820 0.010 0.000 2.654 204 A HA 0.539 4.860 4.320 0.000 0.000 0.345 204 A C -0.279 177.242 177.584 -0.105 0.000 1.368 204 A CA -0.433 51.550 52.037 -0.091 0.000 0.895 204 A CB 0.097 19.110 19.000 0.021 0.000 1.143 204 A HN 0.225 nan 8.150 nan 0.000 0.490 205 K N 2.416 122.729 120.400 -0.144 0.000 2.339 205 K HA 0.529 4.849 4.320 0.000 0.000 0.264 205 K C -1.532 174.966 176.600 -0.170 0.000 0.986 205 K CA -0.394 55.882 56.287 -0.018 0.000 0.866 205 K CB 0.674 33.234 32.500 0.099 0.000 1.103 205 K HN 0.558 nan 8.250 nan 0.000 0.441 206 Y N 1.206 121.462 120.300 -0.073 0.000 2.335 206 Y HA 0.323 4.873 4.550 0.000 0.000 0.323 206 Y C 0.606 176.509 175.900 0.006 0.000 1.224 206 Y CA -0.683 57.351 58.100 -0.111 0.000 1.241 206 Y CB 1.587 39.817 38.460 -0.383 0.000 1.235 206 Y HN 0.633 nan 8.280 nan 0.000 0.492 207 A N 2.404 125.309 122.820 0.142 0.000 2.797 207 A HA 0.380 4.700 4.320 0.000 0.000 0.296 207 A C 0.090 177.710 177.584 0.060 0.000 1.580 207 A CA 0.057 52.151 52.037 0.094 0.000 1.277 207 A CB -0.700 18.315 19.000 0.025 0.000 1.101 207 A HN 0.483 nan 8.150 nan 0.000 0.562 208 S N 1.385 117.035 115.700 -0.083 0.000 2.513 208 S HA 0.578 5.048 4.470 0.000 0.000 0.299 208 S C 1.088 175.532 174.600 -0.260 0.000 1.087 208 S CA 0.033 58.109 58.200 -0.207 0.000 1.012 208 S CB 1.490 64.446 63.200 -0.406 0.000 1.044 208 S HN 1.184 nan 8.310 nan 0.000 0.485 209 A N 3.372 126.080 122.820 -0.188 0.000 2.121 209 A HA 0.065 4.385 4.320 0.000 0.000 0.218 209 A C 1.020 178.448 177.584 -0.261 0.000 1.154 209 A CA 1.072 52.977 52.037 -0.221 0.000 0.679 209 A CB -0.742 18.092 19.000 -0.277 0.000 0.795 209 A HN 0.897 nan 8.150 nan 0.000 0.458 210 Y N -1.924 118.274 120.300 -0.170 0.000 2.616 210 Y HA -0.090 4.460 4.550 0.000 0.000 0.296 210 Y C 1.272 177.175 175.900 0.005 0.000 1.154 210 Y CA 0.644 58.700 58.100 -0.075 0.000 1.325 210 Y CB -0.327 38.115 38.460 -0.030 0.000 1.007 210 Y HN 0.451 nan 8.280 nan 0.000 0.542 211 Y N -0.870 119.518 120.300 0.147 0.000 2.529 211 Y HA 0.127 4.677 4.550 0.000 0.000 0.290 211 Y C 2.255 178.210 175.900 0.092 0.000 1.177 211 Y CA -0.352 57.800 58.100 0.087 0.000 1.305 211 Y CB -1.111 37.357 38.460 0.013 0.000 1.047 211 Y HN 0.112 nan 8.280 nan 0.000 0.522 212 G N 2.221 111.131 108.800 0.184 0.000 2.833 212 G HA2 -0.323 3.637 3.960 0.000 0.000 0.226 212 G HA3 -0.323 3.637 3.960 0.000 0.000 0.226 212 G C -0.525 174.443 174.900 0.114 0.000 1.228 212 G CA 1.345 46.513 45.100 0.114 0.000 0.779 212 G HN 0.283 nan 8.290 nan 0.000 0.651 213 P HA 0.017 nan 4.420 nan 0.000 0.228 213 P C 1.309 178.606 177.300 -0.006 0.000 1.151 213 P CA 0.362 63.484 63.100 0.037 0.000 0.770 213 P CB -0.103 31.620 31.700 0.040 0.000 0.786 214 F N 0.890 120.803 119.950 -0.061 0.000 2.234 214 F HA -0.123 4.404 4.527 0.000 0.000 0.299 214 F C 1.957 177.653 175.800 -0.173 0.000 1.087 214 F CA 1.299 59.225 58.000 -0.123 0.000 1.340 214 F CB -0.010 38.941 39.000 -0.081 0.000 1.031 214 F HN -0.262 nan 8.300 nan 0.000 0.500 215 R N 0.296 120.816 120.500 0.032 0.000 2.092 215 R HA -0.148 4.193 4.340 0.000 0.000 0.231 215 R C 1.991 178.186 176.300 -0.176 0.000 1.119 215 R CA 1.402 57.473 56.100 -0.048 0.000 0.970 215 R CB -1.002 29.313 30.300 0.024 0.000 0.864 215 R HN 0.244 nan 8.270 nan 0.000 0.440 216 D N 0.627 120.924 120.400 -0.171 0.000 2.087 216 D HA -0.149 4.491 4.640 0.000 0.000 0.192 216 D C 1.781 177.864 176.300 -0.362 0.000 0.993 216 D CA 1.904 55.779 54.000 -0.210 0.000 0.828 216 D CB -0.274 40.429 40.800 -0.162 0.000 0.968 216 D HN 0.190 nan 8.370 nan 0.000 0.448 217 A N 0.006 122.491 122.820 -0.558 0.000 1.986 217 A HA -0.006 4.314 4.320 0.000 0.000 0.220 217 A C 1.549 178.533 177.584 -1.000 0.000 1.171 217 A CA 1.374 52.822 52.037 -0.982 0.000 0.640 217 A CB -0.161 17.873 19.000 -1.610 0.000 0.811 217 A HN 0.213 nan 8.150 nan 0.000 0.451 229 K N 0.669 120.980 120.400 -0.149 0.000 2.211 229 K HA 0.029 4.349 4.320 0.000 0.000 0.203 229 K C 1.471 177.781 176.600 -0.483 0.000 1.050 229 K CA 1.252 57.211 56.287 -0.548 0.000 0.945 229 K CB -0.321 31.979 32.500 -0.333 0.000 0.732 229 K HN 0.645 nan 8.250 nan 0.000 0.451 230 A N 1.594 124.305 122.820 -0.182 0.000 2.216 230 A HA -0.094 4.226 4.320 0.000 0.000 0.214 230 A C 2.020 179.586 177.584 -0.030 0.000 1.160 230 A CA 1.730 53.715 52.037 -0.087 0.000 0.725 230 A CB -0.696 18.294 19.000 -0.017 0.000 0.784 230 A HN 0.440 nan 8.150 nan 0.000 0.472 231 T N -3.978 110.587 114.554 0.017 0.000 3.129 231 T HA 0.115 4.465 4.350 0.000 0.000 0.251 231 T C 1.134 175.979 174.700 0.242 0.000 1.117 231 T CA 1.010 63.217 62.100 0.179 0.000 1.034 231 T CB -0.414 68.667 68.868 0.355 0.000 0.968 231 T HN 0.754 nan 8.240 nan 0.000 0.526 232 Y N -0.601 119.711 120.300 0.019 0.000 2.731 232 Y HA 0.513 5.063 4.550 0.000 0.000 0.269 232 Y C 0.762 176.652 175.900 -0.016 0.000 1.156 232 Y CA -1.159 56.937 58.100 -0.008 0.000 1.191 232 Y CB -0.039 38.394 38.460 -0.045 0.000 1.382 232 Y HN 0.075 nan 8.280 nan 0.000 0.477 233 Q N 1.902 121.564 119.800 -0.230 0.000 2.354 233 Q HA 0.360 4.700 4.340 0.000 0.000 0.244 233 Q C -0.583 175.356 176.000 -0.102 0.000 0.969 233 Q CA -0.228 55.492 55.803 -0.139 0.000 0.885 233 Q CB 1.282 29.922 28.738 -0.164 0.000 1.241 233 Q HN 0.301 nan 8.270 nan 0.000 0.461 234 M N 1.333 120.840 119.600 -0.156 0.000 2.242 234 M HA 0.057 4.537 4.480 0.000 0.000 0.344 234 M C -0.015 176.310 176.300 0.041 0.000 1.140 234 M CA -0.404 54.793 55.300 -0.172 0.000 1.160 234 M CB 0.542 32.799 32.600 -0.572 0.000 1.491 234 M HN 0.521 nan 8.290 nan 0.000 0.459 235 D N 3.291 123.758 120.400 0.113 0.000 2.401 235 D HA 0.086 4.726 4.640 0.000 0.000 0.254 235 D C -1.820 174.721 176.300 0.401 0.000 1.192 235 D CA -1.643 52.476 54.000 0.199 0.000 0.885 235 D CB 1.141 42.023 40.800 0.136 0.000 1.147 235 D HN 0.226 nan 8.370 nan 0.000 0.478 236 P HA -0.154 nan 4.420 nan 0.000 0.219 236 P C 0.766 178.208 177.300 0.237 0.000 1.144 236 P CA 1.377 64.686 63.100 0.349 0.000 0.806 236 P CB 0.186 32.028 31.700 0.237 0.000 0.771 237 A N -1.906 121.032 122.820 0.195 0.000 2.121 237 A HA -0.066 4.254 4.320 0.000 0.000 0.218 237 A C 0.825 178.510 177.584 0.168 0.000 1.154 237 A CA 0.918 53.037 52.037 0.137 0.000 0.679 237 A CB -0.694 18.367 19.000 0.103 0.000 0.795 237 A HN 0.191 nan 8.150 nan 0.000 0.458 238 N N -1.117 117.741 118.700 0.263 0.000 2.400 238 N HA 0.413 5.153 4.740 0.000 0.000 0.288 238 N C 0.348 176.047 175.510 0.315 0.000 1.024 238 N CA 0.137 53.335 53.050 0.246 0.000 0.894 238 N CB 1.783 40.394 38.487 0.208 0.000 1.173 238 N HN 0.097 nan 8.380 nan 0.000 0.487 239 S N 1.114 116.949 115.700 0.226 0.000 2.891 239 S HA 0.049 4.519 4.470 0.000 0.000 0.247 239 S C 0.745 175.458 174.600 0.188 0.000 1.063 239 S CA 0.183 58.515 58.200 0.220 0.000 0.857 239 S CB 0.009 63.301 63.200 0.155 0.000 0.800 239 S HN 0.404 nan 8.310 nan 0.000 0.540 240 D N 1.908 122.404 120.400 0.160 0.000 2.123 240 D HA -0.134 4.506 4.640 0.000 0.000 0.196 240 D C 1.783 178.227 176.300 0.240 0.000 0.992 240 D CA 1.177 55.275 54.000 0.163 0.000 0.833 240 D CB -0.417 40.485 40.800 0.170 0.000 0.954 240 D HN 0.641 nan 8.370 nan 0.000 0.455 241 E N 0.404 120.747 120.200 0.239 0.000 2.160 241 E HA -0.189 4.162 4.350 0.000 0.000 0.195 241 E C 1.924 178.643 176.600 0.197 0.000 0.991 241 E CA 1.009 57.553 56.400 0.240 0.000 0.810 241 E CB 0.020 29.804 29.700 0.140 0.000 0.742 241 E HN 0.195 nan 8.360 nan 0.000 0.466 242 A N 0.829 123.750 122.820 0.169 0.000 1.972 242 A HA -0.140 4.180 4.320 0.000 0.000 0.219 242 A C 2.140 179.815 177.584 0.152 0.000 1.169 242 A CA 0.968 53.087 52.037 0.136 0.000 0.635 242 A CB -0.496 18.625 19.000 0.203 0.000 0.810 242 A HN 0.295 nan 8.150 nan 0.000 0.446 243 L N -1.413 119.909 121.223 0.165 0.000 2.056 243 L HA -0.164 4.177 4.340 0.000 0.000 0.207 243 L C 2.591 179.543 176.870 0.137 0.000 1.078 243 L CA 1.181 56.145 54.840 0.206 0.000 0.749 243 L CB -0.827 41.270 42.059 0.064 0.000 0.901 243 L HN 0.476 nan 8.230 nan 0.000 0.433 244 H N -0.198 118.968 119.070 0.160 0.000 2.389 244 H HA -0.101 4.455 4.556 0.000 0.000 0.299 244 H C 2.186 177.544 175.328 0.050 0.000 1.081 244 H CA 1.048 57.162 56.048 0.110 0.000 1.345 244 H CB 0.174 29.983 29.762 0.079 0.000 1.393 244 H HN 0.340 nan 8.280 nan 0.000 0.520 245 E N 0.631 120.916 120.200 0.141 0.000 2.051 245 E HA -0.100 4.250 4.350 0.000 0.000 0.192 245 E C 2.556 179.140 176.600 -0.027 0.000 0.991 245 E CA 0.590 57.019 56.400 0.048 0.000 0.799 245 E CB -0.226 29.488 29.700 0.022 0.000 0.748 245 E HN 0.197 nan 8.360 nan 0.000 0.449 246 V N 1.587 121.454 119.914 -0.079 0.000 2.343 246 V HA -0.244 3.876 4.120 0.000 0.000 0.247 246 V C 2.469 178.284 176.094 -0.465 0.000 1.051 246 V CA 1.700 63.839 62.300 -0.269 0.000 1.036 246 V CB -0.858 30.762 31.823 -0.339 0.000 0.654 246 V HN 0.244 nan 8.190 nan 0.000 0.451 247 A N 0.132 122.693 122.820 -0.432 0.000 1.908 247 A HA -0.188 4.133 4.320 0.000 0.000 0.218 247 A C 2.440 179.947 177.584 -0.128 0.000 1.181 247 A CA 2.306 54.161 52.037 -0.302 0.000 0.627 247 A CB -0.833 18.209 19.000 0.070 0.000 0.818 247 A HN 0.583 nan 8.150 nan 0.000 0.445 248 A N -0.094 122.694 122.820 -0.053 0.000 1.902 248 A HA -0.188 4.132 4.320 0.000 0.000 0.217 248 A C 1.779 179.336 177.584 -0.045 0.000 1.181 248 A CA 1.932 53.958 52.037 -0.019 0.000 0.623 248 A CB -0.594 18.413 19.000 0.012 0.000 0.818 248 A HN 0.467 nan 8.150 nan 0.000 0.443 249 D N -0.042 120.314 120.400 -0.074 0.000 2.144 249 D HA -0.078 4.562 4.640 0.000 0.000 0.200 249 D C 1.944 178.198 176.300 -0.076 0.000 0.978 249 D CA 0.861 54.823 54.000 -0.064 0.000 0.833 249 D CB -0.309 40.455 40.800 -0.060 0.000 0.961 249 D HN 0.451 nan 8.370 nan 0.000 0.470 250 L N 0.619 121.764 121.223 -0.129 0.000 2.056 250 L HA -0.118 4.222 4.340 0.000 0.000 0.207 250 L C 2.496 179.335 176.870 -0.052 0.000 1.078 250 L CA 1.103 55.880 54.840 -0.106 0.000 0.749 250 L CB -0.390 41.566 42.059 -0.173 0.000 0.901 250 L HN -0.023 nan 8.230 nan 0.000 0.433 251 A N -0.230 122.563 122.820 -0.044 0.000 1.972 251 A HA -0.204 4.116 4.320 0.000 0.000 0.219 251 A C 2.053 179.632 177.584 -0.008 0.000 1.169 251 A CA 1.483 53.514 52.037 -0.011 0.000 0.635 251 A CB -0.393 18.609 19.000 0.002 0.000 0.810 251 A HN 0.459 nan 8.150 nan 0.000 0.446 252 E N -1.692 118.499 120.200 -0.015 0.000 2.482 252 E HA 0.221 4.571 4.350 0.000 0.000 0.196 252 E C 1.023 177.617 176.600 -0.010 0.000 1.047 252 E CA 0.324 56.718 56.400 -0.010 0.000 0.869 252 E CB -0.077 29.617 29.700 -0.010 0.000 0.836 252 E HN 0.756 nan 8.360 nan 0.000 0.520 253 G N 0.699 109.491 108.800 -0.013 0.000 2.154 253 G HA2 -0.209 3.751 3.960 0.000 0.000 0.186 253 G HA3 -0.209 3.751 3.960 0.000 0.000 0.186 253 G C 0.283 175.175 174.900 -0.013 0.000 1.000 253 G CA -0.219 44.875 45.100 -0.010 0.000 0.664 253 G HN 0.409 nan 8.290 nan 0.000 0.513 254 A N 0.254 123.061 122.820 -0.021 0.000 2.498 254 A HA 0.510 4.830 4.320 0.000 0.000 0.239 254 A C 1.175 178.748 177.584 -0.019 0.000 1.068 254 A CA 0.918 52.941 52.037 -0.023 0.000 0.766 254 A CB 0.293 19.274 19.000 -0.031 0.000 1.003 254 A HN 0.258 nan 8.150 nan 0.000 0.497 255 D N 1.020 121.407 120.400 -0.021 0.000 2.305 255 D HA 0.109 4.749 4.640 0.000 0.000 0.206 255 D C 0.078 176.382 176.300 0.006 0.000 0.974 255 D CA 1.231 55.225 54.000 -0.010 0.000 0.871 255 D CB 0.145 40.932 40.800 -0.020 0.000 0.947 255 D HN 0.629 nan 8.370 nan 0.000 0.516 256 M N 0.447 120.036 119.600 -0.018 0.000 2.470 256 M HA 0.266 4.746 4.480 0.000 0.000 0.285 256 M C -1.035 175.269 176.300 0.007 0.000 1.213 256 M CA -0.919 54.396 55.300 0.026 0.000 0.901 256 M CB 3.643 36.145 32.600 -0.163 0.000 1.718 256 M HN -0.300 nan 8.290 nan 0.000 0.469 257 V N 0.178 120.145 119.914 0.088 0.000 2.769 257 V HA 0.910 5.030 4.120 0.000 0.000 0.312 257 V C -1.011 175.133 176.094 0.083 0.000 1.061 257 V CA -0.680 61.643 62.300 0.038 0.000 0.931 257 V CB 2.075 33.895 31.823 -0.006 0.000 1.010 257 V HN 1.046 nan 8.190 nan 0.000 0.433 258 M N 3.809 123.416 119.600 0.011 0.000 2.457 258 M HA 0.802 5.282 4.480 0.000 0.000 0.300 258 M C -1.809 174.506 176.300 0.026 0.000 1.141 258 M CA -0.445 54.849 55.300 -0.011 0.000 0.901 258 M CB 2.307 34.767 32.600 -0.233 0.000 1.687 258 M HN 0.637 nan 8.290 nan 0.000 0.449 259 V N 3.788 123.742 119.914 0.067 0.000 2.483 259 V HA 0.657 4.777 4.120 0.000 0.000 0.295 259 V C -0.705 175.473 176.094 0.141 0.000 1.035 259 V CA -0.609 61.767 62.300 0.126 0.000 0.896 259 V CB 1.759 33.683 31.823 0.169 0.000 0.986 259 V HN 0.839 nan 8.190 nan 0.000 0.447 260 K N 5.443 125.949 120.400 0.176 0.000 2.550 260 K HA 0.526 4.847 4.320 0.000 0.000 0.252 260 K C -2.944 173.748 176.600 0.153 0.000 0.943 260 K CA -1.591 54.820 56.287 0.206 0.000 0.806 260 K CB 2.964 35.633 32.500 0.282 0.000 1.289 260 K HN 0.325 nan 8.250 nan 0.000 0.435 261 P HA 0.068 nan 4.420 nan 0.000 0.281 261 P C -0.135 177.334 177.300 0.281 0.000 1.274 261 P CA -0.047 63.174 63.100 0.202 0.000 0.794 261 P CB 0.564 32.378 31.700 0.190 0.000 1.201 262 G N -1.357 107.626 108.800 0.305 0.000 2.598 262 G HA2 -0.002 3.958 3.960 0.000 0.000 0.225 262 G HA3 -0.002 3.958 3.960 0.000 0.000 0.225 262 G C 1.321 176.521 174.900 0.501 0.000 1.631 262 G CA 0.198 45.528 45.100 0.384 0.000 0.821 262 G HN 0.391 nan 8.290 nan 0.000 0.610 263 M N 1.199 121.066 119.600 0.445 0.000 2.159 263 M HA 0.020 4.501 4.480 0.000 0.000 0.263 263 M C -0.701 175.563 176.300 -0.060 0.000 1.063 263 M CA 1.259 56.632 55.300 0.122 0.000 1.110 263 M CB -0.414 32.183 32.600 -0.005 0.000 1.374 263 M HN 0.105 nan 8.290 nan 0.000 0.411 264 P HA -0.099 nan 4.420 nan 0.000 0.236 264 P C -0.423 176.416 177.300 -0.770 0.000 1.172 264 P CA 1.234 64.047 63.100 -0.478 0.000 0.759 264 P CB -0.160 31.130 31.700 -0.685 0.000 0.843 265 Y N -2.441 117.816 120.300 -0.072 0.000 2.721 265 Y HA 0.273 4.824 4.550 0.000 0.000 0.251 265 Y C 1.564 177.483 175.900 0.032 0.000 1.136 265 Y CA -0.296 57.765 58.100 -0.064 0.000 1.142 265 Y CB -0.376 38.028 38.460 -0.093 0.000 1.212 265 Y HN -0.202 nan 8.280 nan 0.000 0.565 266 L N 0.590 121.863 121.223 0.083 0.000 2.191 266 L HA -0.219 4.121 4.340 0.000 0.000 0.212 266 L C 2.130 179.047 176.870 0.080 0.000 1.103 266 L CA 1.651 56.552 54.840 0.103 0.000 0.769 266 L CB -0.222 41.845 42.059 0.013 0.000 0.908 266 L HN 0.425 nan 8.230 nan 0.000 0.438 267 D N 0.506 120.932 120.400 0.044 0.000 2.149 267 D HA -0.227 4.413 4.640 0.000 0.000 0.198 267 D C 2.006 178.363 176.300 0.094 0.000 0.990 267 D CA 1.240 55.269 54.000 0.048 0.000 0.839 267 D CB -0.208 40.604 40.800 0.020 0.000 0.948 267 D HN 0.241 nan 8.370 nan 0.000 0.460 268 I N 1.217 121.875 120.570 0.148 0.000 2.252 268 I HA -0.176 3.994 4.170 0.000 0.000 0.245 268 I C 2.845 179.067 176.117 0.175 0.000 1.102 268 I CA 0.368 61.786 61.300 0.198 0.000 1.385 268 I CB -1.186 36.995 38.000 0.302 0.000 1.064 268 I HN -0.035 nan 8.210 nan 0.000 0.414 269 V N 1.367 121.385 119.914 0.173 0.000 2.282 269 V HA -0.325 3.795 4.120 0.000 0.000 0.249 269 V C 2.795 178.953 176.094 0.106 0.000 1.057 269 V CA 2.290 64.676 62.300 0.143 0.000 1.032 269 V CB -0.935 30.984 31.823 0.159 0.000 0.645 269 V HN 0.325 nan 8.190 nan 0.000 0.447 270 R N 0.370 120.922 120.500 0.088 0.000 2.073 270 R HA -0.120 4.220 4.340 0.000 0.000 0.234 270 R C 2.410 178.741 176.300 0.052 0.000 1.134 270 R CA 1.724 57.858 56.100 0.057 0.000 0.952 270 R CB -0.475 29.849 30.300 0.040 0.000 0.850 270 R HN 0.462 nan 8.270 nan 0.000 0.433 271 R N -0.623 119.916 120.500 0.065 0.000 2.081 271 R HA -0.055 4.285 4.340 0.000 0.000 0.235 271 R C 2.238 178.578 176.300 0.065 0.000 1.131 271 R CA 1.530 57.660 56.100 0.050 0.000 0.960 271 R CB -0.432 29.908 30.300 0.067 0.000 0.856 271 R HN 0.100 nan 8.270 nan 0.000 0.436 272 V N 1.588 121.583 119.914 0.134 0.000 2.295 272 V HA -0.258 3.862 4.120 0.000 0.000 0.246 272 V C 2.326 178.545 176.094 0.209 0.000 1.049 272 V CA 1.814 64.253 62.300 0.233 0.000 1.024 272 V CB -0.418 31.538 31.823 0.222 0.000 0.648 272 V HN 0.188 nan 8.190 nan 0.000 0.447 273 K N 0.781 121.253 120.400 0.119 0.000 2.032 273 K HA -0.200 4.120 4.320 0.000 0.000 0.209 273 K C 1.717 178.343 176.600 0.044 0.000 1.048 273 K CA 2.000 58.334 56.287 0.080 0.000 0.927 273 K CB -0.757 31.767 32.500 0.039 0.000 0.712 273 K HN 0.442 nan 8.250 nan 0.000 0.441 274 D N -0.006 120.400 120.400 0.010 0.000 2.144 274 D HA -0.124 4.516 4.640 0.000 0.000 0.200 274 D C 1.798 178.037 176.300 -0.102 0.000 0.978 274 D CA 1.083 55.063 54.000 -0.033 0.000 0.833 274 D CB -0.082 40.697 40.800 -0.035 0.000 0.961 274 D HN 0.355 nan 8.370 nan 0.000 0.470 275 E N -0.790 119.298 120.200 -0.188 0.000 2.112 275 E HA -0.052 4.298 4.350 0.000 0.000 0.190 275 E C 1.239 177.471 176.600 -0.614 0.000 0.979 275 E CA 0.897 57.002 56.400 -0.491 0.000 0.814 275 E CB -0.032 29.191 29.700 -0.796 0.000 0.762 275 E HN 0.240 nan 8.360 nan 0.000 0.460 276 F N -0.633 119.318 119.950 0.002 0.000 2.712 276 F HA 0.333 4.861 4.527 0.000 0.000 0.297 276 F C 0.391 176.195 175.800 0.007 0.000 1.114 276 F CA -0.316 57.687 58.000 0.005 0.000 1.305 276 F CB 0.532 39.537 39.000 0.010 0.000 1.086 276 F HN -0.268 nan 8.300 nan 0.000 0.599 277 R N 0.203 120.786 120.500 0.139 0.000 3.516 277 R HA -0.163 4.177 4.340 0.000 0.000 0.271 277 R C -0.284 176.073 176.300 0.095 0.000 1.098 277 R CA 0.615 56.765 56.100 0.084 0.000 0.732 277 R CB -2.567 27.762 30.300 0.048 0.000 1.152 277 R HN 0.297 nan 8.270 nan 0.000 0.455 278 A N -0.059 122.835 122.820 0.124 0.000 2.313 278 A HA 0.805 5.125 4.320 0.000 0.000 0.323 278 A C -2.378 175.250 177.584 0.075 0.000 1.133 278 A CA -1.818 50.277 52.037 0.096 0.000 0.847 278 A CB 1.104 20.162 19.000 0.098 0.000 1.308 278 A HN -0.089 nan 8.150 nan 0.000 0.475 279 P HA 0.221 nan 4.420 nan 0.000 0.265 279 P C -0.737 176.653 177.300 0.150 0.000 1.222 279 P CA 0.752 63.918 63.100 0.110 0.000 0.767 279 P CB 0.559 32.405 31.700 0.243 0.000 0.801 280 T N 4.578 119.080 114.554 -0.087 0.000 2.809 280 T HA 0.561 4.911 4.350 0.000 0.000 0.284 280 T C -0.537 173.979 174.700 -0.308 0.000 0.992 280 T CA -0.135 61.943 62.100 -0.037 0.000 0.957 280 T CB 0.265 69.120 68.868 -0.022 0.000 0.942 280 T HN 0.019 nan 8.240 nan 0.000 0.439 281 F N 1.526 121.435 119.950 -0.069 0.000 2.575 281 F HA 0.828 5.355 4.527 0.000 0.000 0.330 281 F C 0.027 175.747 175.800 -0.132 0.000 1.056 281 F CA -1.090 56.837 58.000 -0.121 0.000 0.964 281 F CB 1.696 40.596 39.000 -0.167 0.000 1.258 281 F HN 0.264 nan 8.300 nan 0.000 0.484 282 V N 1.645 121.532 119.914 -0.044 0.000 2.888 282 V HA 0.462 4.582 4.120 0.000 0.000 0.309 282 V C -2.119 173.856 176.094 -0.198 0.000 1.114 282 V CA -0.654 61.566 62.300 -0.134 0.000 0.940 282 V CB 2.051 33.725 31.823 -0.247 0.000 1.021 282 V HN 0.575 nan 8.190 nan 0.000 0.426 283 Y N 4.857 125.041 120.300 -0.193 0.000 2.342 283 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 283 Y C 0.232 176.080 175.900 -0.086 0.000 0.965 283 Y CA -0.539 57.477 58.100 -0.140 0.000 1.159 283 Y CB 1.563 40.009 38.460 -0.023 0.000 1.157 283 Y HN 0.732 nan 8.280 nan 0.000 0.486 284 Q N 6.698 126.621 119.800 0.206 0.000 2.402 284 Q HA 0.431 4.771 4.340 0.000 0.000 0.238 284 Q C -0.432 175.884 176.000 0.526 0.000 1.126 284 Q CA -0.527 55.472 55.803 0.326 0.000 0.904 284 Q CB 0.305 29.228 28.738 0.308 0.000 1.357 284 Q HN 0.674 nan 8.270 nan 0.000 0.491 285 V N 1.260 121.438 119.914 0.440 0.000 3.489 285 V HA 0.186 4.306 4.120 0.000 0.000 0.297 285 V C 1.416 177.814 176.094 0.506 0.000 1.071 285 V CA 0.477 63.008 62.300 0.385 0.000 1.074 285 V CB 1.027 32.982 31.823 0.221 0.000 1.188 285 V HN 0.906 nan 8.190 nan 0.000 0.458 286 S N 0.953 116.919 115.700 0.445 0.000 2.365 286 S HA -0.140 4.330 4.470 0.000 0.000 0.225 286 S C 1.896 176.670 174.600 0.290 0.000 1.039 286 S CA 1.601 59.951 58.200 0.249 0.000 1.033 286 S CB -1.544 61.771 63.200 0.192 0.000 0.887 286 S HN 1.574 nan 8.310 nan 0.000 0.447 287 G N 1.246 110.239 108.800 0.322 0.000 2.422 287 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 287 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 287 G C 1.377 176.506 174.900 0.382 0.000 1.140 287 G CA 0.657 45.950 45.100 0.323 0.000 0.775 287 G HN 0.659 nan 8.290 nan 0.000 0.545 288 E N -0.645 119.800 120.200 0.409 0.000 2.072 288 E HA -0.139 4.211 4.350 0.000 0.000 0.191 288 E C 2.034 178.949 176.600 0.526 0.000 0.985 288 E CA 0.895 57.556 56.400 0.435 0.000 0.801 288 E CB -0.274 29.655 29.700 0.383 0.000 0.750 288 E HN 0.559 nan 8.360 nan 0.000 0.452 289 Y N 1.433 121.922 120.300 0.314 0.000 2.097 289 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 289 Y C 2.268 178.273 175.900 0.175 0.000 1.152 289 Y CA 1.739 59.931 58.100 0.153 0.000 1.136 289 Y CB -0.373 38.056 38.460 -0.051 0.000 0.975 289 Y HN -0.002 nan 8.280 nan 0.000 0.498 290 A N 0.451 123.416 122.820 0.241 0.000 1.902 290 A HA -0.209 4.111 4.320 0.000 0.000 0.217 290 A C 2.370 179.997 177.584 0.071 0.000 1.181 290 A CA 1.928 54.036 52.037 0.119 0.000 0.623 290 A CB -0.832 18.264 19.000 0.160 0.000 0.818 290 A HN 0.624 nan 8.150 nan 0.000 0.443 291 M N -1.590 118.100 119.600 0.151 0.000 2.065 291 M HA -0.222 4.258 4.480 0.000 0.000 0.259 291 M C 2.222 178.549 176.300 0.045 0.000 1.069 291 M CA 2.145 57.506 55.300 0.101 0.000 1.110 291 M CB -0.570 32.100 32.600 0.116 0.000 1.328 291 M HN 0.612 nan 8.290 nan 0.000 0.405 292 H N -1.056 118.075 119.070 0.101 0.000 2.293 292 H HA -0.154 4.402 4.556 0.000 0.000 0.300 292 H C 1.858 177.211 175.328 0.043 0.000 1.082 292 H CA 2.057 58.169 56.048 0.107 0.000 1.308 292 H CB -0.152 29.743 29.762 0.222 0.000 1.375 292 H HN 0.207 nan 8.280 nan 0.000 0.495 293 M N 0.173 119.816 119.600 0.071 0.000 2.175 293 M HA -0.016 4.464 4.480 0.000 0.000 0.264 293 M C 2.358 178.621 176.300 -0.062 0.000 1.063 293 M CA 1.519 56.787 55.300 -0.052 0.000 1.119 293 M CB -0.474 31.890 32.600 -0.393 0.000 1.377 293 M HN 0.323 nan 8.290 nan 0.000 0.415 294 G N -0.863 107.893 108.800 -0.072 0.000 2.418 294 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 294 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 294 G C 1.533 176.297 174.900 -0.226 0.000 1.158 294 G CA 0.956 45.980 45.100 -0.128 0.000 0.771 294 G HN 0.628 nan 8.290 nan 0.000 0.545 295 A N 0.439 123.188 122.820 -0.118 0.000 1.930 295 A HA 0.147 4.467 4.320 0.000 0.000 0.217 295 A C 2.388 179.919 177.584 -0.088 0.000 1.175 295 A CA 1.062 53.050 52.037 -0.082 0.000 0.627 295 A CB -0.270 18.814 19.000 0.140 0.000 0.815 295 A HN 0.379 nan 8.150 nan 0.000 0.443 296 I N -0.590 119.957 120.570 -0.039 0.000 2.202 296 I HA -0.297 3.873 4.170 0.000 0.000 0.242 296 I C 2.709 178.782 176.117 -0.072 0.000 1.091 296 I CA 1.433 62.721 61.300 -0.020 0.000 1.368 296 I CB -0.392 37.617 38.000 0.016 0.000 1.058 296 I HN 0.402 nan 8.210 nan 0.000 0.410 297 Q N 0.431 120.167 119.800 -0.107 0.000 2.226 297 Q HA -0.182 4.159 4.340 0.000 0.000 0.204 297 Q C 1.505 177.376 176.000 -0.214 0.000 0.975 297 Q CA 1.343 57.071 55.803 -0.126 0.000 0.866 297 Q CB -0.282 28.390 28.738 -0.110 0.000 0.915 297 Q HN 0.620 nan 8.270 nan 0.000 0.440 298 N N -0.867 117.592 118.700 -0.403 0.000 2.467 298 N HA 0.025 4.765 4.740 0.000 0.000 0.184 298 N C 0.626 175.905 175.510 -0.386 0.000 1.106 298 N CA 0.228 52.896 53.050 -0.636 0.000 0.892 298 N CB 0.495 37.993 38.487 -1.648 0.000 0.969 298 N HN 0.302 nan 8.380 nan 0.000 0.454 299 G N 0.374 109.072 108.800 -0.171 0.000 2.143 299 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 299 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 299 G C 0.322 175.340 174.900 0.198 0.000 0.991 299 G CA 0.029 45.142 45.100 0.021 0.000 0.689 299 G HN 0.379 nan 8.290 nan 0.000 0.522 300 W N -0.409 120.888 121.300 -0.004 0.000 2.640 300 W HA 0.538 5.199 4.660 0.000 0.000 0.268 300 W C 1.270 177.781 176.519 -0.014 0.000 1.263 300 W CA 0.122 57.460 57.345 -0.011 0.000 1.344 300 W CB -0.068 29.382 29.460 -0.015 0.000 1.093 300 W HN 0.214 nan 8.180 nan 0.000 0.603 301 L N -0.281 121.062 121.223 0.200 0.000 2.401 301 L HA 0.637 4.977 4.340 0.000 0.000 0.266 301 L C 0.337 177.246 176.870 0.064 0.000 0.991 301 L CA -1.183 53.722 54.840 0.108 0.000 0.818 301 L CB 1.447 43.562 42.059 0.092 0.000 1.321 301 L HN -0.341 nan 8.230 nan 0.000 0.413 302 A N 1.379 124.224 122.820 0.042 0.000 2.425 302 A HA 0.133 4.453 4.320 0.000 0.000 0.242 302 A C 0.976 178.561 177.584 0.002 0.000 1.077 302 A CA -0.011 52.038 52.037 0.020 0.000 0.781 302 A CB 0.233 19.240 19.000 0.012 0.000 1.020 302 A HN 0.944 nan 8.150 nan 0.000 0.494 303 E N 0.564 120.759 120.200 -0.008 0.000 2.267 303 E HA -0.184 4.166 4.350 0.000 0.000 0.197 303 E C 2.073 178.634 176.600 -0.065 0.000 0.998 303 E CA 1.431 57.810 56.400 -0.035 0.000 0.830 303 E CB -0.089 29.601 29.700 -0.018 0.000 0.751 303 E HN 0.889 nan 8.360 nan 0.000 0.491 304 S N 0.067 115.741 115.700 -0.042 0.000 2.469 304 S HA -0.118 4.352 4.470 0.000 0.000 0.238 304 S C 2.025 176.585 174.600 -0.066 0.000 0.998 304 S CA 0.747 58.918 58.200 -0.048 0.000 0.957 304 S CB -0.144 63.040 63.200 -0.027 0.000 0.764 304 S HN 0.148 nan 8.310 nan 0.000 0.514 305 V N 1.656 121.535 119.914 -0.058 0.000 2.594 305 V HA -0.097 4.023 4.120 0.000 0.000 0.253 305 V C 2.044 178.051 176.094 -0.144 0.000 1.069 305 V CA 1.554 63.827 62.300 -0.045 0.000 1.082 305 V CB -0.580 31.269 31.823 0.044 0.000 0.680 305 V HN 0.604 nan 8.190 nan 0.000 0.469 306 I N -0.635 119.776 120.570 -0.267 0.000 2.142 306 I HA -0.274 3.896 4.170 0.000 0.000 0.240 306 I C 2.314 178.275 176.117 -0.261 0.000 1.078 306 I CA 1.831 62.846 61.300 -0.476 0.000 1.343 306 I CB -0.371 37.234 38.000 -0.659 0.000 1.046 306 I HN 0.246 nan 8.210 nan 0.000 0.405 307 L N 0.275 121.403 121.223 -0.159 0.000 2.083 307 L HA -0.235 4.105 4.340 0.000 0.000 0.209 307 L C 2.596 179.418 176.870 -0.081 0.000 1.083 307 L CA 1.429 56.216 54.840 -0.089 0.000 0.752 307 L CB -0.598 41.427 42.059 -0.057 0.000 0.899 307 L HN 0.368 nan 8.230 nan 0.000 0.433 308 E N 0.221 120.367 120.200 -0.091 0.000 2.077 308 E HA -0.236 4.114 4.350 0.000 0.000 0.193 308 E C 2.301 178.827 176.600 -0.123 0.000 0.989 308 E CA 1.608 57.957 56.400 -0.085 0.000 0.800 308 E CB 0.085 29.748 29.700 -0.063 0.000 0.746 308 E HN 0.495 nan 8.360 nan 0.000 0.452 309 S N 0.383 115.991 115.700 -0.153 0.000 2.382 309 S HA -0.136 4.334 4.470 0.000 0.000 0.228 309 S C 2.070 176.509 174.600 -0.269 0.000 1.027 309 S CA 0.985 59.045 58.200 -0.234 0.000 0.991 309 S CB -0.504 62.525 63.200 -0.285 0.000 0.823 309 S HN 0.313 nan 8.310 nan 0.000 0.469 310 L N 0.906 122.088 121.223 -0.069 0.000 2.131 310 L HA -0.013 4.327 4.340 0.000 0.000 0.206 310 L C 2.952 179.860 176.870 0.062 0.000 1.087 310 L CA 1.349 56.265 54.840 0.126 0.000 0.767 310 L CB -1.208 40.928 42.059 0.129 0.000 0.917 310 L HN 0.339 nan 8.230 nan 0.000 0.441 311 T N 0.235 114.773 114.554 -0.027 0.000 2.788 311 T HA -0.177 4.173 4.350 0.000 0.000 0.268 311 T C 2.085 176.745 174.700 -0.066 0.000 1.044 311 T CA 1.298 63.379 62.100 -0.032 0.000 1.139 311 T CB -0.205 68.636 68.868 -0.045 0.000 0.867 311 T HN 0.441 nan 8.240 nan 0.000 0.454 312 A N 1.216 123.937 122.820 -0.165 0.000 1.917 312 A HA -0.111 4.209 4.320 0.000 0.000 0.219 312 A C 1.931 179.402 177.584 -0.188 0.000 1.182 312 A CA 1.665 53.564 52.037 -0.230 0.000 0.633 312 A CB -1.072 17.705 19.000 -0.370 0.000 0.819 312 A HN 0.475 nan 8.150 nan 0.000 0.448 313 F N 0.284 120.226 119.950 -0.013 0.000 2.134 313 F HA -0.141 4.386 4.527 0.000 0.000 0.299 313 F C 2.362 178.142 175.800 -0.033 0.000 1.097 313 F CA 1.556 59.547 58.000 -0.015 0.000 1.264 313 F CB -0.358 38.635 39.000 -0.012 0.000 1.001 313 F HN 0.058 nan 8.300 nan 0.000 0.479 314 K N 0.294 120.772 120.400 0.131 0.000 2.026 314 K HA -0.163 4.157 4.320 0.000 0.000 0.208 314 K C 2.207 178.820 176.600 0.021 0.000 1.048 314 K CA 1.159 57.474 56.287 0.048 0.000 0.929 314 K CB -0.775 31.740 32.500 0.024 0.000 0.713 314 K HN 0.216 nan 8.250 nan 0.000 0.439 315 R N 0.673 121.176 120.500 0.005 0.000 2.105 315 R HA -0.084 4.256 4.340 0.000 0.000 0.239 315 R C 1.937 178.238 176.300 0.002 0.000 1.135 315 R CA 1.462 57.557 56.100 -0.008 0.000 0.967 315 R CB -0.170 30.113 30.300 -0.028 0.000 0.861 315 R HN 0.171 nan 8.270 nan 0.000 0.442 316 A N -0.700 122.131 122.820 0.018 0.000 2.168 316 A HA 0.119 4.439 4.320 0.000 0.000 0.215 316 A C 1.385 178.995 177.584 0.043 0.000 1.152 316 A CA 1.149 53.208 52.037 0.036 0.000 0.716 316 A CB -0.089 18.951 19.000 0.067 0.000 0.794 316 A HN 0.617 nan 8.150 nan 0.000 0.465 317 G N -2.704 106.114 108.800 0.031 0.000 2.175 317 G HA2 0.204 4.164 3.960 0.000 0.000 0.182 317 G HA3 0.204 4.164 3.960 0.000 0.000 0.182 317 G C 0.306 175.192 174.900 -0.022 0.000 1.003 317 G CA 0.037 45.141 45.100 0.007 0.000 0.666 317 G HN 1.447 nan 8.290 nan 0.000 0.506 318 A N 0.350 123.163 122.820 -0.013 0.000 2.440 318 A HA 0.551 4.871 4.320 0.000 0.000 0.251 318 A C 1.108 178.568 177.584 -0.206 0.000 1.089 318 A CA 0.722 52.692 52.037 -0.111 0.000 0.779 318 A CB 0.315 19.277 19.000 -0.063 0.000 1.022 318 A HN 0.207 nan 8.150 nan 0.000 0.492 319 D N 1.330 121.475 120.400 -0.424 0.000 2.289 319 D HA 0.158 4.798 4.640 0.000 0.000 0.207 319 D C 0.843 176.808 176.300 -0.557 0.000 0.966 319 D CA 1.615 55.315 54.000 -0.500 0.000 0.868 319 D CB 0.447 40.869 40.800 -0.629 0.000 0.943 319 D HN 0.726 nan 8.370 nan 0.000 0.514 320 G N 0.135 108.511 108.800 -0.707 0.000 2.673 320 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 320 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 320 G C -1.661 173.156 174.900 -0.139 0.000 1.450 320 G CA -0.675 44.252 45.100 -0.287 0.000 0.837 320 G HN -0.007 nan 8.290 nan 0.000 0.505 321 I N 0.515 121.034 120.570 -0.086 0.000 2.478 321 I HA 0.306 4.476 4.170 0.000 0.000 0.287 321 I C -0.889 175.090 176.117 -0.229 0.000 1.042 321 I CA -0.678 60.495 61.300 -0.212 0.000 1.067 321 I CB 2.187 40.067 38.000 -0.200 0.000 1.233 321 I HN 0.156 nan 8.210 nan 0.000 0.431 322 L N 5.549 126.558 121.223 -0.356 0.000 2.278 322 L HA 0.518 4.858 4.340 0.000 0.000 0.287 322 L C 0.343 176.899 176.870 -0.523 0.000 1.072 322 L CA 0.415 54.917 54.840 -0.563 0.000 0.819 322 L CB 0.969 42.432 42.059 -0.994 0.000 1.176 322 L HN 0.599 nan 8.230 nan 0.000 0.435 323 T N 1.493 115.792 114.554 -0.426 0.000 3.032 323 T HA 0.343 4.693 4.350 0.000 0.000 0.312 323 T C 0.642 175.156 174.700 -0.311 0.000 1.078 323 T CA -0.381 61.577 62.100 -0.237 0.000 1.028 323 T CB 0.477 69.366 68.868 0.035 0.000 1.091 323 T HN 0.381 nan 8.240 nan 0.000 0.457 324 Y N 2.952 123.181 120.300 -0.118 0.000 2.574 324 Y HA 0.134 4.684 4.550 0.000 0.000 0.294 324 Y C 1.279 177.048 175.900 -0.218 0.000 1.142 324 Y CA 0.584 58.492 58.100 -0.321 0.000 1.314 324 Y CB -0.327 37.705 38.460 -0.715 0.000 0.991 324 Y HN 0.641 nan 8.280 nan 0.000 0.555 325 F N -0.971 119.115 119.950 0.227 0.000 2.731 325 F HA 0.233 4.760 4.527 0.000 0.000 0.304 325 F C 2.028 177.863 175.800 0.057 0.000 1.133 325 F CA -0.082 58.037 58.000 0.198 0.000 1.380 325 F CB -0.704 38.412 39.000 0.192 0.000 1.079 325 F HN 0.018 nan 8.300 nan 0.000 0.550 326 A N 0.272 123.144 122.820 0.086 0.000 1.908 326 A HA -0.240 4.080 4.320 0.000 0.000 0.218 326 A C 2.417 180.005 177.584 0.007 0.000 1.181 326 A CA 1.813 53.843 52.037 -0.011 0.000 0.627 326 A CB -0.506 18.388 19.000 -0.177 0.000 0.818 326 A HN 0.356 nan 8.150 nan 0.000 0.445 327 K N -0.713 119.690 120.400 0.005 0.000 2.002 327 K HA -0.201 4.119 4.320 0.000 0.000 0.209 327 K C 2.334 179.014 176.600 0.134 0.000 1.048 327 K CA 1.649 57.990 56.287 0.090 0.000 0.930 327 K CB -0.254 32.358 32.500 0.187 0.000 0.714 327 K HN 0.599 nan 8.250 nan 0.000 0.438 328 Q N -0.230 119.676 119.800 0.177 0.000 2.030 328 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 328 Q C 2.102 178.167 176.000 0.110 0.000 0.986 328 Q CA 1.814 57.717 55.803 0.167 0.000 0.843 328 Q CB -0.219 28.665 28.738 0.243 0.000 0.904 328 Q HN 0.473 nan 8.270 nan 0.000 0.420 329 A N 0.782 123.669 122.820 0.111 0.000 1.883 329 A HA -0.212 4.108 4.320 0.000 0.000 0.217 329 A C 2.254 179.866 177.584 0.047 0.000 1.186 329 A CA 1.900 53.973 52.037 0.060 0.000 0.624 329 A CB -0.933 18.105 19.000 0.064 0.000 0.822 329 A HN 0.486 nan 8.150 nan 0.000 0.444 330 A N -0.448 122.403 122.820 0.053 0.000 1.933 330 A HA -0.187 4.133 4.320 0.000 0.000 0.218 330 A C 1.923 179.537 177.584 0.050 0.000 1.175 330 A CA 1.746 53.809 52.037 0.044 0.000 0.628 330 A CB -0.548 18.480 19.000 0.046 0.000 0.814 330 A HN 0.657 nan 8.150 nan 0.000 0.444 331 E N -0.470 119.769 120.200 0.064 0.000 2.051 331 E HA -0.233 4.117 4.350 0.000 0.000 0.192 331 E C 2.330 178.956 176.600 0.043 0.000 0.991 331 E CA 1.472 57.908 56.400 0.059 0.000 0.799 331 E CB -0.190 29.554 29.700 0.073 0.000 0.748 331 E HN 0.733 nan 8.360 nan 0.000 0.449 332 Q N 0.223 120.046 119.800 0.039 0.000 2.079 332 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 332 Q C 2.302 178.314 176.000 0.020 0.000 0.974 332 Q CA 0.927 56.745 55.803 0.025 0.000 0.840 332 Q CB -0.032 28.714 28.738 0.014 0.000 0.898 332 Q HN 0.309 nan 8.270 nan 0.000 0.430 333 L N 0.170 121.406 121.223 0.021 0.000 2.217 333 L HA -0.099 4.241 4.340 0.000 0.000 0.211 333 L C 2.467 179.348 176.870 0.019 0.000 1.107 333 L CA 0.657 55.507 54.840 0.017 0.000 0.783 333 L CB -0.262 41.807 42.059 0.017 0.000 0.919 333 L HN 0.135 nan 8.230 nan 0.000 0.442 334 R N 0.576 121.091 120.500 0.024 0.000 2.280 334 R HA -0.024 4.316 4.340 0.000 0.000 0.207 334 R C 0.487 176.800 176.300 0.022 0.000 1.043 334 R CA 0.237 56.351 56.100 0.024 0.000 1.006 334 R CB 0.238 30.556 30.300 0.030 0.000 0.885 334 R HN 0.177 nan 8.270 nan 0.000 0.467 335 R N 0.928 121.440 120.500 0.021 0.000 3.657 335 R HA 0.235 4.575 4.340 0.000 0.000 0.220 335 R C -0.323 175.986 176.300 0.015 0.000 1.548 335 R CA 0.089 56.200 56.100 0.018 0.000 1.465 335 R CB 0.847 31.159 30.300 0.018 0.000 1.330 335 R HN 0.290 nan 8.270 nan 0.000 0.707 336 G N 0.000 108.809 108.800 0.015 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925