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 1nrz_1_C DATA FIRST_RESID 2 DATA SEQUENCE MQITLARIDD RLIHGQVTTV WSKVANAQRI IICNDDVFND EVRRTLLRQA DATA SEQUENCE APPGMKVNVV SLEKAVAVYH NPQYQDETVF YLFTNPHDVL TMVRQGVQIA DATA SEQUENCE TLNIGGMAWR PGKKQLTKAV SLDPQDIQAF RELDKLGVKL DLRVVASDPS DATA SEQUENCE VNILDKINET AFC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.227 176.300 -0.121 0.000 1.140 2 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 2 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 3 Q N 3.562 123.332 119.800 -0.051 0.000 2.368 3 Q HA 0.563 4.902 4.340 -0.001 0.000 0.256 3 Q C -1.366 174.622 176.000 -0.020 0.000 0.980 3 Q CA -0.405 55.391 55.803 -0.013 0.000 0.887 3 Q CB 0.942 29.674 28.738 -0.010 0.000 1.221 3 Q HN 0.653 nan 8.270 nan 0.000 0.458 4 I N 4.055 124.630 120.570 0.009 0.000 2.308 4 I HA 0.035 4.205 4.170 -0.001 0.000 0.293 4 I C 1.457 177.569 176.117 -0.009 0.000 1.078 4 I CA 0.003 61.273 61.300 -0.049 0.000 1.292 4 I CB 1.104 39.102 38.000 -0.002 0.000 1.423 4 I HN 0.716 nan 8.210 nan 0.000 0.493 5 T N 4.171 118.712 114.554 -0.022 0.000 3.051 5 T HA 0.253 4.603 4.350 -0.001 0.000 0.255 5 T C 0.446 175.135 174.700 -0.020 0.000 1.085 5 T CA 0.248 62.343 62.100 -0.009 0.000 1.109 5 T CB 0.426 69.288 68.868 -0.009 0.000 0.921 5 T HN 0.387 nan 8.240 nan 0.000 0.488 6 L N 0.567 121.774 121.223 -0.028 0.000 2.549 6 L HA 0.667 5.007 4.340 -0.001 0.000 0.259 6 L C -2.057 174.865 176.870 0.087 0.000 0.934 6 L CA -0.990 53.808 54.840 -0.071 0.000 0.865 6 L CB 2.105 43.934 42.059 -0.385 0.000 1.352 6 L HN 0.214 nan 8.230 nan 0.000 0.410 7 A N 4.868 127.771 122.820 0.137 0.000 2.357 7 A HA 0.767 5.086 4.320 -0.001 0.000 0.295 7 A C -1.094 176.621 177.584 0.219 0.000 1.121 7 A CA -0.591 51.652 52.037 0.344 0.000 0.742 7 A CB 1.459 20.705 19.000 0.410 0.000 1.181 7 A HN 0.743 nan 8.150 nan 0.000 0.454 8 R N 3.073 123.749 120.500 0.293 0.000 2.628 8 R HA 0.663 5.003 4.340 -0.001 0.000 0.288 8 R C -1.706 174.720 176.300 0.209 0.000 0.980 8 R CA -0.673 55.492 56.100 0.109 0.000 0.891 8 R CB 1.206 31.441 30.300 -0.108 0.000 1.188 8 R HN 0.643 nan 8.270 nan 0.000 0.450 9 I N 3.789 124.439 120.570 0.132 0.000 2.312 9 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 9 I C -0.620 175.555 176.117 0.097 0.000 1.031 9 I CA 0.002 61.393 61.300 0.152 0.000 1.293 9 I CB 1.245 39.325 38.000 0.134 0.000 1.403 9 I HN 0.541 nan 8.210 nan 0.000 0.484 10 D N 5.903 126.368 120.400 0.108 0.000 2.365 10 D HA 0.050 4.690 4.640 -0.001 0.000 0.235 10 D C 0.157 176.512 176.300 0.092 0.000 1.368 10 D CA -0.435 53.627 54.000 0.103 0.000 1.001 10 D CB 1.195 42.076 40.800 0.135 0.000 1.364 10 D HN 0.557 nan 8.370 nan 0.000 0.577 11 D N 2.163 122.603 120.400 0.068 0.000 2.378 11 D HA -0.081 4.559 4.640 -0.001 0.000 0.227 11 D C 0.982 177.298 176.300 0.026 0.000 1.012 11 D CA 0.393 54.422 54.000 0.048 0.000 0.905 11 D CB 0.049 40.874 40.800 0.042 0.000 0.895 11 D HN 0.297 nan 8.370 nan 0.000 0.532 12 R N -0.058 120.448 120.500 0.011 0.000 2.334 12 R HA 0.289 4.628 4.340 -0.001 0.000 0.216 12 R C 0.885 177.265 176.300 0.135 0.000 0.905 12 R CA -0.193 55.892 56.100 -0.026 0.000 1.064 12 R CB 0.157 30.270 30.300 -0.312 0.000 1.046 12 R HN 0.134 nan 8.270 nan 0.000 0.508 13 L N -0.130 121.181 121.223 0.147 0.000 5.531 13 L HA -0.353 3.986 4.340 -0.001 0.000 0.053 13 L C 0.375 177.339 176.870 0.157 0.000 2.831 13 L CA 1.290 56.194 54.840 0.107 0.000 1.552 13 L CB -0.946 41.133 42.059 0.034 0.000 2.889 13 L HN 0.124 nan 8.230 nan 0.000 0.964 14 I N 1.669 122.290 120.570 0.085 0.000 2.301 14 I HA 0.206 4.375 4.170 -0.001 0.000 0.292 14 I C -0.368 175.826 176.117 0.130 0.000 1.046 14 I CA -0.037 61.289 61.300 0.044 0.000 1.282 14 I CB 0.544 38.536 38.000 -0.014 0.000 1.409 14 I HN 0.452 nan 8.210 nan 0.000 0.484 15 H N 4.048 123.152 119.070 0.057 0.000 2.808 15 H HA 0.639 5.195 4.556 -0.001 0.000 0.268 15 H C 0.131 175.502 175.328 0.072 0.000 1.306 15 H CA -0.362 55.720 56.048 0.058 0.000 1.565 15 H CB 0.450 30.246 29.762 0.057 0.000 1.632 15 H HN 0.797 nan 8.280 nan 0.000 0.525 16 G N 1.937 110.764 108.800 0.044 0.000 2.575 16 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.267 16 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.267 16 G C 0.871 175.770 174.900 -0.001 0.000 1.264 16 G CA 0.395 45.514 45.100 0.033 0.000 0.935 16 G HN 0.654 nan 8.290 nan 0.000 0.568 17 Q N -0.777 119.034 119.800 0.018 0.000 2.112 17 Q HA -0.133 4.206 4.340 -0.001 0.000 0.206 17 Q C 2.936 178.941 176.000 0.009 0.000 0.987 17 Q CA 2.274 58.085 55.803 0.013 0.000 0.858 17 Q CB -0.354 28.394 28.738 0.016 0.000 0.905 17 Q HN 0.526 nan 8.270 nan 0.000 0.420 18 V N 0.788 120.706 119.914 0.006 0.000 2.287 18 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 18 V C 2.216 178.394 176.094 0.141 0.000 1.053 18 V CA 2.329 64.658 62.300 0.048 0.000 1.027 18 V CB -1.006 30.863 31.823 0.077 0.000 0.646 18 V HN 0.462 nan 8.190 nan 0.000 0.447 19 T N -0.831 113.734 114.554 0.018 0.000 2.788 19 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 19 T C 1.936 176.779 174.700 0.238 0.000 1.044 19 T CA 1.947 64.142 62.100 0.157 0.000 1.139 19 T CB -0.393 68.467 68.868 -0.013 0.000 0.867 19 T HN 0.539 nan 8.240 nan 0.000 0.454 20 T N 1.792 116.416 114.554 0.117 0.000 2.746 20 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 20 T C 2.177 176.929 174.700 0.086 0.000 1.039 20 T CA 0.772 62.933 62.100 0.102 0.000 1.142 20 T CB -0.460 68.437 68.868 0.048 0.000 0.866 20 T HN 0.146 nan 8.240 nan 0.000 0.444 21 V N -0.235 119.697 119.914 0.030 0.000 2.343 21 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 21 V C 2.056 178.092 176.094 -0.096 0.000 1.051 21 V CA 1.443 63.696 62.300 -0.078 0.000 1.036 21 V CB -0.667 31.047 31.823 -0.181 0.000 0.654 21 V HN 0.608 nan 8.190 nan 0.000 0.451 22 W N 0.804 122.099 121.300 -0.009 0.000 2.358 22 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 22 W C 3.002 179.441 176.519 -0.133 0.000 1.208 22 W CA 1.839 59.133 57.345 -0.086 0.000 1.274 22 W CB -0.573 28.854 29.460 -0.056 0.000 1.138 22 W HN 0.377 nan 8.180 nan 0.000 0.515 23 S N 0.311 116.201 115.700 0.317 0.000 2.370 23 S HA -0.226 4.244 4.470 -0.001 0.000 0.226 23 S C 1.641 176.317 174.600 0.126 0.000 1.033 23 S CA 1.472 59.855 58.200 0.305 0.000 1.011 23 S CB -0.574 62.829 63.200 0.337 0.000 0.852 23 S HN 0.299 nan 8.310 nan 0.000 0.457 24 K N 0.597 121.041 120.400 0.072 0.000 2.097 24 K HA 0.031 4.350 4.320 -0.001 0.000 0.206 24 K C 2.125 178.719 176.600 -0.009 0.000 1.049 24 K CA 1.328 57.627 56.287 0.021 0.000 0.933 24 K CB -0.458 32.038 32.500 -0.007 0.000 0.717 24 K HN 0.280 nan 8.250 nan 0.000 0.442 25 V N 1.176 121.069 119.914 -0.035 0.000 2.343 25 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 25 V C 2.279 178.357 176.094 -0.026 0.000 1.051 25 V CA 2.050 64.319 62.300 -0.052 0.000 1.036 25 V CB -0.576 31.192 31.823 -0.091 0.000 0.654 25 V HN 0.357 nan 8.190 nan 0.000 0.451 26 A N -0.741 122.054 122.820 -0.042 0.000 1.969 26 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 26 A C 1.397 178.979 177.584 -0.004 0.000 1.169 26 A CA 1.147 53.146 52.037 -0.063 0.000 0.635 26 A CB -0.753 18.137 19.000 -0.183 0.000 0.810 26 A HN 0.737 nan 8.150 nan 0.000 0.445 27 N N -1.396 117.316 118.700 0.019 0.000 2.714 27 N HA -0.179 4.560 4.740 -0.001 0.000 0.252 27 N C -0.025 175.507 175.510 0.036 0.000 1.014 27 N CA 0.017 53.083 53.050 0.027 0.000 0.735 27 N CB -0.878 37.615 38.487 0.011 0.000 0.924 27 N HN 0.711 nan 8.380 nan 0.000 0.540 28 A N 0.386 123.245 122.820 0.065 0.000 2.299 28 A HA 0.415 4.734 4.320 -0.001 0.000 0.332 28 A C 0.865 178.486 177.584 0.061 0.000 1.131 28 A CA -0.431 51.645 52.037 0.065 0.000 0.844 28 A CB 1.079 20.141 19.000 0.103 0.000 1.251 28 A HN 0.518 nan 8.150 nan 0.000 0.486 29 Q N -0.711 119.113 119.800 0.040 0.000 2.354 29 Q HA 0.134 4.474 4.340 -0.001 0.000 0.203 29 Q C 0.345 176.361 176.000 0.026 0.000 0.933 29 Q CA 0.789 56.611 55.803 0.033 0.000 0.901 29 Q CB 0.386 29.141 28.738 0.028 0.000 1.007 29 Q HN 0.580 nan 8.270 nan 0.000 0.495 30 R N 0.222 120.734 120.500 0.020 0.000 2.651 30 R HA 0.469 4.808 4.340 -0.001 0.000 0.278 30 R C -1.539 174.753 176.300 -0.014 0.000 1.010 30 R CA -0.426 55.669 56.100 -0.008 0.000 0.896 30 R CB 1.646 31.921 30.300 -0.041 0.000 1.211 30 R HN -0.018 nan 8.270 nan 0.000 0.456 31 I N 5.131 125.659 120.570 -0.070 0.000 2.312 31 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 31 I C -0.264 175.761 176.117 -0.153 0.000 1.008 31 I CA -0.414 60.767 61.300 -0.197 0.000 1.226 31 I CB 1.264 39.055 38.000 -0.348 0.000 1.371 31 I HN 0.395 nan 8.210 nan 0.000 0.468 32 I N 7.303 127.809 120.570 -0.105 0.000 2.355 32 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 32 I C -0.444 175.618 176.117 -0.092 0.000 0.999 32 I CA -0.781 60.497 61.300 -0.038 0.000 1.163 32 I CB 1.524 39.579 38.000 0.091 0.000 1.316 32 I HN 0.360 nan 8.210 nan 0.000 0.454 33 I N 6.393 126.884 120.570 -0.131 0.000 2.337 33 I HA 0.090 4.260 4.170 -0.001 0.000 0.291 33 I C -0.076 175.922 176.117 -0.199 0.000 1.046 33 I CA 0.153 61.344 61.300 -0.181 0.000 1.324 33 I CB 0.585 38.516 38.000 -0.115 0.000 1.409 33 I HN 0.537 nan 8.210 nan 0.000 0.494 34 C N 6.835 125.902 119.300 -0.389 0.000 2.176 34 C HA 0.527 4.986 4.460 -0.001 0.000 0.329 34 C C 0.251 175.127 174.990 -0.190 0.000 1.113 34 C CA -0.601 58.196 59.018 -0.368 0.000 1.562 34 C CB -1.473 25.837 27.740 -0.716 0.000 2.040 34 C HN 0.775 nan 8.230 nan 0.000 0.460 35 N N 1.869 120.524 118.700 -0.075 0.000 2.666 35 N HA 0.065 4.805 4.740 -0.001 0.000 0.260 35 N C -0.208 175.319 175.510 0.029 0.000 1.077 35 N CA -0.265 52.782 53.050 -0.005 0.000 1.026 35 N CB 1.458 39.950 38.487 0.009 0.000 1.653 35 N HN 0.401 nan 8.380 nan 0.000 0.533 36 D N 1.240 121.649 120.400 0.016 0.000 2.117 36 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 36 D C 0.806 177.164 176.300 0.096 0.000 0.987 36 D CA 1.359 55.374 54.000 0.025 0.000 0.829 36 D CB 0.383 41.182 40.800 -0.002 0.000 0.961 36 D HN 0.576 nan 8.370 nan 0.000 0.460 37 D N -0.011 120.430 120.400 0.067 0.000 2.137 37 D HA -0.053 4.587 4.640 -0.001 0.000 0.202 37 D C 2.295 178.636 176.300 0.069 0.000 0.970 37 D CA 0.358 54.395 54.000 0.062 0.000 0.837 37 D CB 0.039 40.858 40.800 0.032 0.000 0.981 37 D HN 0.069 nan 8.370 nan 0.000 0.475 38 V N 1.405 121.358 119.914 0.065 0.000 2.407 38 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 38 V C 2.219 178.350 176.094 0.062 0.000 1.055 38 V CA 1.143 63.471 62.300 0.046 0.000 1.049 38 V CB -0.649 31.192 31.823 0.030 0.000 0.662 38 V HN 0.072 nan 8.190 nan 0.000 0.455 39 F N 1.796 121.728 119.950 -0.030 0.000 2.202 39 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 39 F C 2.065 177.853 175.800 -0.019 0.000 1.082 39 F CA 1.656 59.639 58.000 -0.027 0.000 1.313 39 F CB -0.172 38.812 39.000 -0.027 0.000 1.024 39 F HN 0.231 nan 8.300 nan 0.000 0.495 40 N N -0.081 118.672 118.700 0.089 0.000 2.398 40 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 40 N C -0.344 175.133 175.510 -0.054 0.000 1.122 40 N CA 0.458 53.517 53.050 0.014 0.000 0.866 40 N CB -0.322 38.217 38.487 0.087 0.000 0.970 40 N HN 0.287 nan 8.380 nan 0.000 0.462 41 D N 0.675 121.036 120.400 -0.065 0.000 2.427 41 D HA 0.122 4.761 4.640 -0.001 0.000 0.226 41 D C 0.385 176.629 176.300 -0.093 0.000 1.076 41 D CA -0.233 53.731 54.000 -0.060 0.000 0.849 41 D CB 1.235 42.016 40.800 -0.031 0.000 1.052 41 D HN -0.102 nan 8.370 nan 0.000 0.515 42 E N 2.030 122.174 120.200 -0.093 0.000 2.072 42 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 42 E C 2.031 178.588 176.600 -0.072 0.000 0.985 42 E CA 0.720 57.060 56.400 -0.100 0.000 0.801 42 E CB -0.051 29.599 29.700 -0.083 0.000 0.750 42 E HN 0.312 nan 8.360 nan 0.000 0.452 43 V N 0.831 120.715 119.914 -0.050 0.000 2.307 43 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 43 V C 2.443 178.516 176.094 -0.034 0.000 1.045 43 V CA 2.034 64.313 62.300 -0.036 0.000 1.024 43 V CB -0.452 31.356 31.823 -0.025 0.000 0.651 43 V HN 0.158 nan 8.190 nan 0.000 0.449 44 R N -0.118 120.362 120.500 -0.034 0.000 2.091 44 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 44 R C 2.528 178.806 176.300 -0.037 0.000 1.136 44 R CA 1.790 57.873 56.100 -0.027 0.000 0.959 44 R CB -0.271 30.015 30.300 -0.022 0.000 0.856 44 R HN 0.366 nan 8.270 nan 0.000 0.437 45 R N -0.752 119.713 120.500 -0.058 0.000 2.081 45 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 45 R C 1.888 178.154 176.300 -0.057 0.000 1.131 45 R CA 2.086 58.143 56.100 -0.072 0.000 0.960 45 R CB -0.175 30.050 30.300 -0.125 0.000 0.856 45 R HN 0.258 nan 8.270 nan 0.000 0.436 46 T N 1.032 115.555 114.554 -0.052 0.000 2.777 46 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 46 T C 1.560 176.244 174.700 -0.026 0.000 1.040 46 T CA 0.896 62.973 62.100 -0.039 0.000 1.141 46 T CB -0.082 68.765 68.868 -0.035 0.000 0.868 46 T HN 0.042 nan 8.240 nan 0.000 0.444 47 L N 0.713 121.923 121.223 -0.022 0.000 2.083 47 L HA 0.020 4.359 4.340 -0.001 0.000 0.209 47 L C 2.283 179.146 176.870 -0.012 0.000 1.083 47 L CA 1.351 56.184 54.840 -0.012 0.000 0.752 47 L CB -0.983 41.073 42.059 -0.006 0.000 0.899 47 L HN 0.263 nan 8.230 nan 0.000 0.433 48 L N -1.291 119.920 121.223 -0.020 0.000 1.994 48 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 48 L C 2.774 179.627 176.870 -0.029 0.000 1.071 48 L CA 1.191 56.015 54.840 -0.026 0.000 0.745 48 L CB -0.510 41.526 42.059 -0.037 0.000 0.892 48 L HN 0.197 nan 8.230 nan 0.000 0.431 49 R N 0.249 120.732 120.500 -0.029 0.000 2.096 49 R HA -0.220 4.119 4.340 -0.001 0.000 0.240 49 R C 2.173 178.463 176.300 -0.016 0.000 1.139 49 R CA 1.878 57.963 56.100 -0.025 0.000 0.952 49 R CB -0.542 29.743 30.300 -0.025 0.000 0.854 49 R HN 0.606 nan 8.270 nan 0.000 0.436 50 Q N -0.141 119.651 119.800 -0.013 0.000 2.436 50 Q HA 0.089 4.428 4.340 -0.001 0.000 0.209 50 Q C 1.392 177.391 176.000 -0.002 0.000 0.965 50 Q CA 1.002 56.801 55.803 -0.006 0.000 0.910 50 Q CB 0.193 28.928 28.738 -0.005 0.000 0.980 50 Q HN 0.247 nan 8.270 nan 0.000 0.491 51 A N 1.102 123.920 122.820 -0.003 0.000 2.307 51 A HA 0.488 4.807 4.320 -0.001 0.000 0.218 51 A C 0.949 178.531 177.584 -0.003 0.000 1.228 51 A CA 0.023 52.062 52.037 0.002 0.000 0.857 51 A CB -0.045 18.959 19.000 0.007 0.000 0.897 51 A HN 0.336 nan 8.150 nan 0.000 0.495 52 A N 1.586 124.401 122.820 -0.008 0.000 2.566 52 A HA 0.442 4.762 4.320 -0.001 0.000 0.245 52 A C -2.245 175.342 177.584 0.005 0.000 1.056 52 A CA -0.651 51.381 52.037 -0.009 0.000 0.757 52 A CB -0.502 18.492 19.000 -0.010 0.000 0.979 52 A HN 0.283 nan 8.150 nan 0.000 0.508 53 P HA 0.210 nan 4.420 nan 0.000 0.266 53 P C -2.442 174.873 177.300 0.024 0.000 1.195 53 P CA -0.789 62.328 63.100 0.028 0.000 0.768 53 P CB -0.248 31.484 31.700 0.053 0.000 0.838 54 P HA -0.056 nan 4.420 nan 0.000 0.259 54 P C 1.092 178.404 177.300 0.021 0.000 1.163 54 P CA 1.841 64.952 63.100 0.018 0.000 0.760 54 P CB -0.135 31.575 31.700 0.016 0.000 0.762 55 G N 1.953 110.764 108.800 0.018 0.000 2.199 55 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.254 55 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.254 55 G C 0.118 175.032 174.900 0.023 0.000 0.982 55 G CA -0.281 44.830 45.100 0.020 0.000 0.632 55 G HN 0.429 nan 8.290 nan 0.000 0.529 56 M N 0.519 120.133 119.600 0.023 0.000 2.423 56 M HA 0.463 4.942 4.480 -0.001 0.000 0.335 56 M C 0.451 176.756 176.300 0.008 0.000 1.177 56 M CA -0.410 54.904 55.300 0.023 0.000 1.038 56 M CB 1.499 34.117 32.600 0.031 0.000 1.641 56 M HN 0.067 nan 8.290 nan 0.000 0.455 57 K N 1.238 121.640 120.400 0.004 0.000 2.118 57 K HA 0.674 4.993 4.320 -0.001 0.000 0.267 57 K C -0.997 175.587 176.600 -0.026 0.000 0.991 57 K CA -0.628 55.656 56.287 -0.006 0.000 0.916 57 K CB 1.656 34.155 32.500 -0.002 0.000 1.041 57 K HN 0.392 nan 8.250 nan 0.000 0.455 58 V N 2.704 122.599 119.914 -0.032 0.000 2.531 58 V HA 0.259 4.378 4.120 -0.001 0.000 0.301 58 V C -1.055 175.015 176.094 -0.041 0.000 1.034 58 V CA -0.993 61.275 62.300 -0.053 0.000 0.865 58 V CB 1.713 33.501 31.823 -0.059 0.000 0.995 58 V HN 0.800 nan 8.190 nan 0.000 0.424 59 N N 2.560 121.233 118.700 -0.045 0.000 2.258 59 N HA 0.704 5.443 4.740 -0.001 0.000 0.299 59 N C -1.169 174.336 175.510 -0.008 0.000 1.047 59 N CA -0.536 52.502 53.050 -0.019 0.000 0.814 59 N CB 2.611 41.084 38.487 -0.023 0.000 1.413 59 N HN 0.408 nan 8.380 nan 0.000 0.478 60 V N 2.099 122.035 119.914 0.037 0.000 2.398 60 V HA 0.674 4.794 4.120 -0.001 0.000 0.286 60 V C -0.160 176.086 176.094 0.253 0.000 1.026 60 V CA -0.667 61.683 62.300 0.083 0.000 0.868 60 V CB 1.076 32.931 31.823 0.053 0.000 0.982 60 V HN 0.526 nan 8.190 nan 0.000 0.443 61 V N 1.788 121.805 119.914 0.171 0.000 3.114 61 V HA 0.834 4.953 4.120 -0.001 0.000 0.308 61 V C 0.014 176.031 176.094 -0.128 0.000 1.168 61 V CA -0.681 61.654 62.300 0.058 0.000 1.015 61 V CB 1.926 33.726 31.823 -0.040 0.000 1.050 61 V HN 0.865 nan 8.190 nan 0.000 0.433 62 S N 2.054 117.475 115.700 -0.465 0.000 2.600 62 S HA 0.362 4.831 4.470 -0.001 0.000 0.265 62 S C 0.890 175.372 174.600 -0.198 0.000 1.325 62 S CA -0.376 57.615 58.200 -0.348 0.000 1.002 62 S CB 0.812 63.716 63.200 -0.492 0.000 0.921 62 S HN 0.815 nan 8.310 nan 0.000 0.554 63 L N 1.156 122.302 121.223 -0.129 0.000 2.042 63 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 63 L C 2.738 179.562 176.870 -0.077 0.000 1.076 63 L CA 1.761 56.551 54.840 -0.084 0.000 0.749 63 L CB -1.574 40.457 42.059 -0.046 0.000 0.893 63 L HN 0.860 nan 8.230 nan 0.000 0.432 64 E N -0.636 119.508 120.200 -0.093 0.000 2.058 64 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 64 E C 2.210 178.776 176.600 -0.056 0.000 0.997 64 E CA 1.526 57.885 56.400 -0.068 0.000 0.801 64 E CB -0.027 29.622 29.700 -0.086 0.000 0.746 64 E HN 0.359 nan 8.360 nan 0.000 0.450 65 K N 0.382 120.714 120.400 -0.113 0.000 2.097 65 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 65 K C 1.998 178.587 176.600 -0.019 0.000 1.050 65 K CA 0.997 57.235 56.287 -0.082 0.000 0.938 65 K CB -0.049 32.352 32.500 -0.165 0.000 0.718 65 K HN 0.074 nan 8.250 nan 0.000 0.442 66 A N 0.585 123.381 122.820 -0.040 0.000 1.883 66 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 66 A C 2.225 179.871 177.584 0.104 0.000 1.186 66 A CA 1.867 53.907 52.037 0.005 0.000 0.624 66 A CB -0.795 18.147 19.000 -0.096 0.000 0.822 66 A HN 0.160 nan 8.150 nan 0.000 0.444 67 V N -0.178 119.791 119.914 0.092 0.000 2.343 67 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 67 V C 3.056 179.355 176.094 0.342 0.000 1.051 67 V CA 1.940 64.365 62.300 0.209 0.000 1.036 67 V CB -1.321 30.586 31.823 0.141 0.000 0.654 67 V HN 0.638 nan 8.190 nan 0.000 0.451 68 A N -0.133 122.805 122.820 0.197 0.000 1.865 68 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 68 A C 2.382 180.105 177.584 0.231 0.000 1.191 68 A CA 2.243 54.392 52.037 0.187 0.000 0.623 68 A CB -0.789 18.269 19.000 0.096 0.000 0.826 68 A HN 0.332 nan 8.150 nan 0.000 0.444 69 V N -1.412 118.614 119.914 0.187 0.000 2.515 69 V HA -0.254 3.866 4.120 -0.001 0.000 0.250 69 V C 2.335 178.560 176.094 0.219 0.000 1.058 69 V CA 1.937 64.348 62.300 0.184 0.000 1.064 69 V CB -1.024 30.799 31.823 0.001 0.000 0.675 69 V HN 0.718 nan 8.190 nan 0.000 0.461 70 Y N 1.126 121.487 120.300 0.102 0.000 2.224 70 Y HA -0.270 4.280 4.550 -0.001 0.000 0.289 70 Y C 2.340 178.220 175.900 -0.034 0.000 1.146 70 Y CA 2.167 60.285 58.100 0.030 0.000 1.182 70 Y CB -0.251 38.207 38.460 -0.003 0.000 0.983 70 Y HN 0.423 nan 8.280 nan 0.000 0.524 71 H N -0.903 118.285 119.070 0.198 0.000 2.539 71 H HA 0.087 4.642 4.556 -0.001 0.000 0.267 71 H C 0.113 175.474 175.328 0.055 0.000 0.982 71 H CA 0.179 56.288 56.048 0.102 0.000 1.146 71 H CB -0.190 29.668 29.762 0.160 0.000 1.382 71 H HN 0.079 nan 8.280 nan 0.000 0.577 72 N N 1.532 120.339 118.700 0.179 0.000 2.411 72 N HA 0.009 4.749 4.740 -0.001 0.000 0.259 72 N C -1.886 173.646 175.510 0.036 0.000 1.103 72 N CA -2.056 51.072 53.050 0.129 0.000 0.954 72 N CB 1.289 39.900 38.487 0.207 0.000 1.085 72 N HN -0.009 nan 8.380 nan 0.000 0.485 73 P HA -0.198 nan 4.420 nan 0.000 0.218 73 P C 1.183 178.415 177.300 -0.112 0.000 1.146 73 P CA 1.095 64.164 63.100 -0.050 0.000 0.813 73 P CB 0.275 31.952 31.700 -0.039 0.000 0.778 74 Q N -0.999 118.673 119.800 -0.214 0.000 2.152 74 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 74 Q C 0.653 176.386 176.000 -0.445 0.000 0.985 74 Q CA 1.540 57.096 55.803 -0.411 0.000 0.863 74 Q CB -0.332 27.986 28.738 -0.700 0.000 0.904 74 Q HN 0.360 nan 8.270 nan 0.000 0.422 75 Y N -0.176 120.102 120.300 -0.037 0.000 2.625 75 Y HA 0.114 4.663 4.550 -0.001 0.000 0.285 75 Y C 1.850 177.699 175.900 -0.085 0.000 1.168 75 Y CA -0.214 57.856 58.100 -0.049 0.000 1.250 75 Y CB 0.111 38.546 38.460 -0.041 0.000 1.130 75 Y HN 0.236 nan 8.280 nan 0.000 0.526 76 Q N 1.075 120.874 119.800 -0.003 0.000 2.062 76 Q HA -0.234 4.105 4.340 -0.001 0.000 0.209 76 Q C 0.660 176.636 176.000 -0.038 0.000 0.996 76 Q CA 2.401 58.176 55.803 -0.048 0.000 0.859 76 Q CB 0.088 28.795 28.738 -0.051 0.000 0.920 76 Q HN 0.371 nan 8.270 nan 0.000 0.415 77 D N 0.015 120.407 120.400 -0.012 0.000 2.349 77 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 77 D C -0.455 175.851 176.300 0.009 0.000 1.063 77 D CA 0.034 54.029 54.000 -0.007 0.000 0.847 77 D CB 0.093 40.890 40.800 -0.006 0.000 0.933 77 D HN 0.300 nan 8.370 nan 0.000 0.513 78 E N 1.468 121.689 120.200 0.035 0.000 2.415 78 E HA 0.045 4.394 4.350 -0.001 0.000 0.263 78 E C -0.193 176.409 176.600 0.003 0.000 0.995 78 E CA 0.035 56.462 56.400 0.046 0.000 0.915 78 E CB 0.504 30.268 29.700 0.108 0.000 0.951 78 E HN -0.016 nan 8.360 nan 0.000 0.449 79 T N 1.031 115.586 114.554 0.002 0.000 2.845 79 T HA 0.581 4.931 4.350 -0.001 0.000 0.288 79 T C -0.273 174.413 174.700 -0.023 0.000 0.980 79 T CA -0.950 61.144 62.100 -0.010 0.000 1.071 79 T CB 1.193 70.065 68.868 0.005 0.000 0.941 79 T HN 0.167 nan 8.240 nan 0.000 0.487 80 V N 3.677 123.556 119.914 -0.059 0.000 2.789 80 V HA 0.567 4.687 4.120 -0.001 0.000 0.311 80 V C -1.176 174.893 176.094 -0.041 0.000 1.073 80 V CA -1.066 61.173 62.300 -0.102 0.000 0.921 80 V CB 2.045 33.693 31.823 -0.292 0.000 1.009 80 V HN 0.914 nan 8.190 nan 0.000 0.426 81 F N 5.095 124.954 119.950 -0.152 0.000 2.347 81 F HA 0.564 5.090 4.527 -0.001 0.000 0.366 81 F C -0.859 174.912 175.800 -0.049 0.000 1.107 81 F CA -1.873 56.082 58.000 -0.075 0.000 1.058 81 F CB 0.406 39.401 39.000 -0.008 0.000 1.236 81 F HN 0.468 nan 8.300 nan 0.000 0.456 82 Y N 5.987 126.501 120.300 0.357 0.000 2.304 82 Y HA 0.454 5.004 4.550 -0.001 0.000 0.328 82 Y C -0.164 175.726 175.900 -0.017 0.000 1.123 82 Y CA -0.867 57.239 58.100 0.011 0.000 1.218 82 Y CB 1.482 39.943 38.460 0.001 0.000 1.207 82 Y HN 0.385 nan 8.280 nan 0.000 0.495 83 L N 4.587 125.723 121.223 -0.144 0.000 2.341 83 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 83 L C -1.171 175.494 176.870 -0.342 0.000 1.005 83 L CA -0.486 54.270 54.840 -0.139 0.000 0.818 83 L CB 1.206 43.147 42.059 -0.196 0.000 1.259 83 L HN 0.534 nan 8.230 nan 0.000 0.418 84 F N -0.614 119.337 119.950 0.003 0.000 2.593 84 F HA 0.353 4.880 4.527 -0.001 0.000 0.320 84 F C 1.144 176.938 175.800 -0.010 0.000 1.060 84 F CA -0.583 57.400 58.000 -0.029 0.000 0.940 84 F CB 2.174 41.144 39.000 -0.050 0.000 1.268 84 F HN 0.477 nan 8.300 nan 0.000 0.475 85 T N -2.540 112.126 114.554 0.188 0.000 3.022 85 T HA 0.264 4.614 4.350 -0.001 0.000 0.250 85 T C -0.152 174.602 174.700 0.090 0.000 1.060 85 T CA 0.331 62.497 62.100 0.110 0.000 1.013 85 T CB -0.730 68.181 68.868 0.071 0.000 0.982 85 T HN 0.691 nan 8.240 nan 0.000 0.508 86 N N -0.518 118.230 118.700 0.079 0.000 2.961 86 N HA 0.443 5.182 4.740 -0.001 0.000 0.245 86 N C -2.934 172.451 175.510 -0.208 0.000 1.404 86 N CA -1.623 51.409 53.050 -0.030 0.000 0.880 86 N CB 0.934 39.446 38.487 0.042 0.000 1.461 86 N HN -0.285 nan 8.380 nan 0.000 0.510 87 P HA 0.007 nan 4.420 nan 0.000 0.227 87 P C 0.362 177.299 177.300 -0.606 0.000 1.161 87 P CA 1.242 63.902 63.100 -0.734 0.000 0.788 87 P CB -0.008 30.841 31.700 -1.418 0.000 0.822 88 H N -0.030 118.860 119.070 -0.300 0.000 2.387 88 H HA -0.095 4.460 4.556 -0.001 0.000 0.299 88 H C 1.596 176.812 175.328 -0.186 0.000 1.090 88 H CA 1.636 57.554 56.048 -0.217 0.000 1.332 88 H CB -0.494 29.176 29.762 -0.154 0.000 1.386 88 H HN 0.091 nan 8.280 nan 0.000 0.516 89 D N 0.002 120.371 120.400 -0.052 0.000 2.178 89 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 89 D C 2.267 178.447 176.300 -0.198 0.000 0.974 89 D CA 0.615 54.596 54.000 -0.032 0.000 0.841 89 D CB -0.265 40.617 40.800 0.136 0.000 0.953 89 D HN 0.175 nan 8.370 nan 0.000 0.478 90 V N 1.110 120.692 119.914 -0.554 0.000 2.295 90 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 90 V C 2.472 178.347 176.094 -0.365 0.000 1.049 90 V CA 1.083 62.909 62.300 -0.790 0.000 1.024 90 V CB -0.502 30.789 31.823 -0.887 0.000 0.648 90 V HN 0.147 nan 8.190 nan 0.000 0.447 91 L N 0.144 121.197 121.223 -0.283 0.000 2.012 91 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 91 L C 2.483 179.283 176.870 -0.116 0.000 1.073 91 L CA 2.540 57.275 54.840 -0.174 0.000 0.748 91 L CB -1.151 40.816 42.059 -0.154 0.000 0.891 91 L HN 0.358 nan 8.230 nan 0.000 0.431 92 T N -0.486 114.009 114.554 -0.098 0.000 2.665 92 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 92 T C 1.892 176.556 174.700 -0.059 0.000 1.035 92 T CA 2.282 64.346 62.100 -0.060 0.000 1.151 92 T CB -0.226 68.618 68.868 -0.041 0.000 0.862 92 T HN 0.332 nan 8.240 nan 0.000 0.438 93 M N 0.148 119.702 119.600 -0.077 0.000 2.156 93 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 93 M C 2.463 178.710 176.300 -0.088 0.000 1.067 93 M CA 0.926 56.183 55.300 -0.073 0.000 1.131 93 M CB -0.346 32.209 32.600 -0.075 0.000 1.368 93 M HN 0.071 nan 8.290 nan 0.000 0.416 94 V N 0.593 120.445 119.914 -0.103 0.000 2.332 94 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 94 V C 2.189 178.255 176.094 -0.046 0.000 1.055 94 V CA 1.847 64.097 62.300 -0.083 0.000 1.038 94 V CB -0.755 31.017 31.823 -0.086 0.000 0.651 94 V HN 0.444 nan 8.190 nan 0.000 0.450 95 R N -0.376 120.099 120.500 -0.041 0.000 2.237 95 R HA -0.065 4.274 4.340 -0.001 0.000 0.219 95 R C 1.531 177.831 176.300 -0.001 0.000 1.080 95 R CA 0.715 56.803 56.100 -0.020 0.000 0.995 95 R CB -0.112 30.172 30.300 -0.026 0.000 0.875 95 R HN 0.615 nan 8.270 nan 0.000 0.462 96 Q N -0.617 119.187 119.800 0.006 0.000 2.201 96 Q HA 0.177 4.516 4.340 -0.001 0.000 0.236 96 Q C 0.361 176.442 176.000 0.135 0.000 0.857 96 Q CA 0.220 56.049 55.803 0.044 0.000 1.025 96 Q CB 1.500 30.260 28.738 0.036 0.000 1.124 96 Q HN 0.466 nan 8.270 nan 0.000 0.473 97 G N 0.146 109.003 108.800 0.095 0.000 2.176 97 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 97 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 97 G C 0.226 175.112 174.900 -0.024 0.000 0.979 97 G CA -0.111 45.082 45.100 0.155 0.000 0.641 97 G HN 0.267 nan 8.290 nan 0.000 0.530 98 V N 1.834 121.592 119.914 -0.261 0.000 2.415 98 V HA 0.240 4.359 4.120 -0.001 0.000 0.267 98 V C 0.872 176.785 176.094 -0.302 0.000 1.042 98 V CA 0.340 62.187 62.300 -0.755 0.000 1.000 98 V CB 1.188 32.638 31.823 -0.622 0.000 1.015 98 V HN 0.453 nan 8.190 nan 0.000 0.478 99 Q N 5.258 124.972 119.800 -0.143 0.000 2.369 99 Q HA 0.421 4.761 4.340 -0.001 0.000 0.247 99 Q C -0.592 175.449 176.000 0.070 0.000 1.083 99 Q CA 0.155 55.983 55.803 0.041 0.000 0.905 99 Q CB 0.716 29.536 28.738 0.137 0.000 1.305 99 Q HN 0.675 nan 8.270 nan 0.000 0.465 100 I N 1.899 122.497 120.570 0.047 0.000 2.405 100 I HA 0.204 4.373 4.170 -0.001 0.000 0.280 100 I C 0.721 176.869 176.117 0.051 0.000 1.027 100 I CA -0.269 61.078 61.300 0.079 0.000 1.161 100 I CB 1.429 39.480 38.000 0.084 0.000 1.300 100 I HN 0.663 nan 8.210 nan 0.000 0.463 101 A N 4.342 127.196 122.820 0.057 0.000 1.897 101 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 101 A C 1.149 178.755 177.584 0.036 0.000 1.181 101 A CA 1.611 53.673 52.037 0.042 0.000 0.620 101 A CB -0.063 18.963 19.000 0.042 0.000 0.821 101 A HN 0.627 nan 8.150 nan 0.000 0.443 102 T N -2.827 111.753 114.554 0.043 0.000 2.909 102 T HA 0.575 4.924 4.350 -0.001 0.000 0.299 102 T C -1.087 173.639 174.700 0.044 0.000 1.073 102 T CA -0.652 61.470 62.100 0.037 0.000 0.999 102 T CB 1.346 70.235 68.868 0.034 0.000 1.098 102 T HN 0.222 nan 8.240 nan 0.000 0.477 103 L N 3.936 125.179 121.223 0.033 0.000 2.343 103 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 103 L C -0.112 176.767 176.870 0.015 0.000 0.996 103 L CA -0.786 54.075 54.840 0.034 0.000 0.831 103 L CB 1.357 43.434 42.059 0.030 0.000 1.232 103 L HN 0.899 nan 8.230 nan 0.000 0.413 104 N N 5.776 124.469 118.700 -0.013 0.000 2.458 104 N HA 0.175 4.915 4.740 -0.001 0.000 0.270 104 N C -0.977 174.498 175.510 -0.058 0.000 1.102 104 N CA -0.605 52.403 53.050 -0.072 0.000 0.967 104 N CB 0.995 39.338 38.487 -0.240 0.000 1.078 104 N HN 0.400 nan 8.380 nan 0.000 0.471 105 I N 3.854 124.399 120.570 -0.043 0.000 2.307 105 I HA 0.227 4.396 4.170 -0.001 0.000 0.289 105 I C 1.318 177.427 176.117 -0.014 0.000 1.021 105 I CA -0.383 60.909 61.300 -0.015 0.000 1.224 105 I CB 0.452 38.406 38.000 -0.077 0.000 1.376 105 I HN 0.768 nan 8.210 nan 0.000 0.470 106 G N 4.542 113.339 108.800 -0.005 0.000 2.798 106 G HA2 0.386 4.346 3.960 -0.001 0.000 0.200 106 G HA3 0.386 4.346 3.960 -0.001 0.000 0.200 106 G C 0.524 175.471 174.900 0.078 0.000 1.092 106 G CA 0.197 45.312 45.100 0.025 0.000 0.800 106 G HN 0.733 nan 8.290 nan 0.000 0.566 107 G N 0.150 108.997 108.800 0.077 0.000 2.608 107 G HA2 0.506 4.466 3.960 -0.001 0.000 0.285 107 G HA3 0.506 4.466 3.960 -0.001 0.000 0.285 107 G C -1.208 173.738 174.900 0.076 0.000 1.407 107 G CA -0.608 44.539 45.100 0.079 0.000 1.276 107 G HN 0.063 nan 8.290 nan 0.000 0.587 108 M N 2.656 122.304 119.600 0.080 0.000 2.035 108 M HA 0.486 4.965 4.480 -0.001 0.000 0.286 108 M C 0.379 176.731 176.300 0.087 0.000 0.907 108 M CA -0.612 54.737 55.300 0.082 0.000 0.935 108 M CB 2.070 34.729 32.600 0.099 0.000 1.557 108 M HN 0.673 nan 8.290 nan 0.000 0.426 109 A N 2.332 125.199 122.820 0.078 0.000 2.445 109 A HA 0.163 4.483 4.320 -0.001 0.000 0.242 109 A C -0.955 176.719 177.584 0.150 0.000 1.075 109 A CA -0.050 52.053 52.037 0.110 0.000 0.777 109 A CB 0.278 19.328 19.000 0.083 0.000 1.013 109 A HN 0.923 nan 8.150 nan 0.000 0.493 110 W N 3.182 124.490 121.300 0.014 0.000 2.303 110 W HA 0.485 5.144 4.660 -0.001 0.000 0.318 110 W C 0.685 177.212 176.519 0.012 0.000 1.362 110 W CA 0.072 57.426 57.345 0.015 0.000 1.234 110 W CB 0.447 29.914 29.460 0.011 0.000 1.248 110 W HN 0.744 nan 8.180 nan 0.000 0.546 111 R N 5.629 125.825 120.500 -0.507 0.000 2.566 111 R HA 0.445 4.785 4.340 -0.001 0.000 0.271 111 R C -2.918 172.834 176.300 -0.913 0.000 1.071 111 R CA -2.199 53.593 56.100 -0.515 0.000 0.915 111 R CB 0.957 31.155 30.300 -0.170 0.000 1.228 111 R HN 0.156 nan 8.270 nan 0.000 0.449 112 P HA -0.096 nan 4.420 nan 0.000 0.257 112 P C 0.692 177.752 177.300 -0.400 0.000 1.144 112 P CA 2.345 65.072 63.100 -0.622 0.000 0.761 112 P CB 0.396 31.952 31.700 -0.240 0.000 0.734 113 G N 1.706 110.301 108.800 -0.342 0.000 2.231 113 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.206 113 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.206 113 G C 0.038 174.813 174.900 -0.208 0.000 0.996 113 G CA -0.396 44.582 45.100 -0.203 0.000 0.645 113 G HN 0.504 nan 8.290 nan 0.000 0.498 114 K N 0.358 120.543 120.400 -0.360 0.000 2.166 114 K HA 0.714 5.033 4.320 -0.001 0.000 0.245 114 K C -0.394 176.088 176.600 -0.196 0.000 0.967 114 K CA -0.634 55.490 56.287 -0.273 0.000 0.863 114 K CB 1.629 33.928 32.500 -0.336 0.000 1.107 114 K HN 0.032 nan 8.250 nan 0.000 0.436 115 K N 1.795 122.189 120.400 -0.009 0.000 2.324 115 K HA 0.219 4.538 4.320 -0.001 0.000 0.253 115 K C -0.483 176.231 176.600 0.190 0.000 0.932 115 K CA -0.828 55.545 56.287 0.144 0.000 0.799 115 K CB 2.218 34.779 32.500 0.101 0.000 1.154 115 K HN 0.523 nan 8.250 nan 0.000 0.425 116 Q N 1.892 121.869 119.800 0.295 0.000 2.311 116 Q HA 0.039 4.379 4.340 -0.001 0.000 0.272 116 Q C 0.419 176.487 176.000 0.113 0.000 1.012 116 Q CA 0.135 56.071 55.803 0.221 0.000 0.891 116 Q CB 0.681 29.531 28.738 0.188 0.000 1.201 116 Q HN 0.571 nan 8.270 nan 0.000 0.391 117 L N 3.145 124.418 121.223 0.083 0.000 2.433 117 L HA 0.309 4.649 4.340 -0.001 0.000 0.200 117 L C 0.423 177.310 176.870 0.028 0.000 1.059 117 L CA 1.319 56.184 54.840 0.042 0.000 0.835 117 L CB 0.482 42.556 42.059 0.025 0.000 1.076 117 L HN 0.889 nan 8.230 nan 0.000 0.481 118 T N -4.659 109.915 114.554 0.034 0.000 2.742 118 T HA 0.206 4.555 4.350 -0.001 0.000 0.282 118 T C 0.778 175.501 174.700 0.038 0.000 1.025 118 T CA -0.362 61.754 62.100 0.026 0.000 1.020 118 T CB 1.266 70.144 68.868 0.017 0.000 1.317 118 T HN 0.052 nan 8.240 nan 0.000 0.538 119 K N -0.236 120.182 120.400 0.031 0.000 2.152 119 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 119 K C 1.757 178.385 176.600 0.047 0.000 1.048 119 K CA 1.483 57.789 56.287 0.031 0.000 0.933 119 K CB -0.593 31.923 32.500 0.026 0.000 0.721 119 K HN 0.679 nan 8.250 nan 0.000 0.447 120 A N 0.062 122.915 122.820 0.056 0.000 2.431 120 A HA 0.244 4.563 4.320 -0.001 0.000 0.239 120 A C -0.310 177.318 177.584 0.075 0.000 1.230 120 A CA -0.315 51.762 52.037 0.067 0.000 0.928 120 A CB 0.958 20.002 19.000 0.074 0.000 1.006 120 A HN 0.037 nan 8.150 nan 0.000 0.520 121 V N 1.126 121.084 119.914 0.072 0.000 2.482 121 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 121 V C -0.553 175.598 176.094 0.095 0.000 1.026 121 V CA -0.424 61.922 62.300 0.076 0.000 0.856 121 V CB 1.500 33.347 31.823 0.040 0.000 1.001 121 V HN 0.245 nan 8.190 nan 0.000 0.424 122 S N 5.881 121.651 115.700 0.117 0.000 2.501 122 S HA 0.885 5.355 4.470 -0.001 0.000 0.301 122 S C -0.646 174.003 174.600 0.082 0.000 1.096 122 S CA -0.585 57.691 58.200 0.127 0.000 1.063 122 S CB 1.598 64.912 63.200 0.190 0.000 1.042 122 S HN 0.526 nan 8.310 nan 0.000 0.494 123 L N 2.087 123.351 121.223 0.068 0.000 2.424 123 L HA 0.610 4.949 4.340 -0.001 0.000 0.258 123 L C -1.112 175.777 176.870 0.032 0.000 0.995 123 L CA -1.093 53.786 54.840 0.065 0.000 0.821 123 L CB 2.114 44.236 42.059 0.106 0.000 1.383 123 L HN 0.608 nan 8.230 nan 0.000 0.410 124 D N -0.324 120.093 120.400 0.029 0.000 2.449 124 D HA 0.468 5.108 4.640 -0.001 0.000 0.250 124 D C -2.383 173.944 176.300 0.044 0.000 1.050 124 D CA -2.166 51.845 54.000 0.018 0.000 1.024 124 D CB 0.818 41.612 40.800 -0.009 0.000 1.218 124 D HN 0.072 nan 8.370 nan 0.000 0.566 125 P HA -0.140 nan 4.420 nan 0.000 0.218 125 P C 1.091 178.426 177.300 0.058 0.000 1.148 125 P CA 1.568 64.698 63.100 0.049 0.000 0.822 125 P CB 0.195 31.919 31.700 0.041 0.000 0.784 126 Q N -0.559 119.278 119.800 0.062 0.000 2.079 126 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 126 Q C 1.873 177.967 176.000 0.157 0.000 0.974 126 Q CA 1.490 57.358 55.803 0.108 0.000 0.840 126 Q CB -1.032 27.755 28.738 0.082 0.000 0.898 126 Q HN 0.280 nan 8.270 nan 0.000 0.430 127 D N -0.054 120.401 120.400 0.093 0.000 2.117 127 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 127 D C 1.870 178.145 176.300 -0.042 0.000 0.987 127 D CA 0.926 54.877 54.000 -0.082 0.000 0.829 127 D CB -0.143 40.664 40.800 0.012 0.000 0.961 127 D HN 0.254 nan 8.370 nan 0.000 0.460 128 I N 0.582 121.208 120.570 0.095 0.000 2.208 128 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 128 I C 2.542 178.721 176.117 0.103 0.000 1.097 128 I CA 1.018 62.412 61.300 0.157 0.000 1.363 128 I CB -0.126 37.939 38.000 0.109 0.000 1.051 128 I HN -0.046 nan 8.210 nan 0.000 0.413 129 Q N 1.116 120.945 119.800 0.048 0.000 2.061 129 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 129 Q C 2.190 178.177 176.000 -0.021 0.000 0.984 129 Q CA 2.328 58.148 55.803 0.029 0.000 0.846 129 Q CB -0.317 28.442 28.738 0.034 0.000 0.902 129 Q HN 0.504 nan 8.270 nan 0.000 0.421 130 A N -0.598 122.148 122.820 -0.123 0.000 1.908 130 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 130 A C 1.842 179.265 177.584 -0.267 0.000 1.181 130 A CA 1.488 53.364 52.037 -0.269 0.000 0.627 130 A CB -0.922 17.710 19.000 -0.613 0.000 0.818 130 A HN 0.479 nan 8.150 nan 0.000 0.445 131 F N -0.005 119.872 119.950 -0.122 0.000 2.171 131 F HA -0.094 4.432 4.527 -0.001 0.000 0.300 131 F C 2.548 178.311 175.800 -0.063 0.000 1.090 131 F CA 1.418 59.359 58.000 -0.098 0.000 1.293 131 F CB -0.413 38.537 39.000 -0.084 0.000 1.013 131 F HN 0.144 nan 8.300 nan 0.000 0.486 132 R N 0.021 120.598 120.500 0.128 0.000 2.092 132 R HA -0.123 4.216 4.340 -0.001 0.000 0.231 132 R C 2.026 178.348 176.300 0.036 0.000 1.119 132 R CA 1.267 57.410 56.100 0.072 0.000 0.970 132 R CB -0.404 29.930 30.300 0.056 0.000 0.864 132 R HN 0.246 nan 8.270 nan 0.000 0.440 133 E N 0.945 121.150 120.200 0.008 0.000 2.106 133 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 133 E C 2.159 178.750 176.600 -0.016 0.000 0.984 133 E CA 0.836 57.229 56.400 -0.011 0.000 0.806 133 E CB -0.131 29.552 29.700 -0.029 0.000 0.750 133 E HN 0.338 nan 8.360 nan 0.000 0.458 134 L N 0.877 122.088 121.223 -0.020 0.000 2.046 134 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 134 L C 2.373 179.250 176.870 0.012 0.000 1.077 134 L CA 1.556 56.385 54.840 -0.017 0.000 0.747 134 L CB -0.337 41.715 42.059 -0.013 0.000 0.896 134 L HN 0.090 nan 8.230 nan 0.000 0.432 135 D N 0.104 120.524 120.400 0.034 0.000 2.117 135 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 135 D C 2.122 178.432 176.300 0.016 0.000 0.987 135 D CA 1.318 55.335 54.000 0.028 0.000 0.829 135 D CB 0.109 40.929 40.800 0.034 0.000 0.961 135 D HN 0.075 nan 8.370 nan 0.000 0.460 136 K N -0.462 119.946 120.400 0.014 0.000 2.211 136 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 136 K C 1.735 178.338 176.600 0.005 0.000 1.047 136 K CA 0.700 56.992 56.287 0.009 0.000 0.935 136 K CB -0.069 32.435 32.500 0.007 0.000 0.728 136 K HN 0.321 nan 8.250 nan 0.000 0.452 137 L N -0.392 120.832 121.223 0.002 0.000 2.591 137 L HA 0.092 4.432 4.340 -0.001 0.000 0.228 137 L C 0.994 177.867 176.870 0.005 0.000 1.133 137 L CA 0.238 55.077 54.840 -0.000 0.000 0.880 137 L CB 0.196 42.249 42.059 -0.010 0.000 1.033 137 L HN 0.412 nan 8.230 nan 0.000 0.450 138 G N -0.046 108.759 108.800 0.008 0.000 2.141 138 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.242 138 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.242 138 G C 0.179 175.086 174.900 0.012 0.000 0.982 138 G CA -0.063 45.044 45.100 0.011 0.000 0.662 138 G HN 0.087 nan 8.290 nan 0.000 0.527 139 V N 1.404 121.324 119.914 0.010 0.000 2.455 139 V HA 0.298 4.417 4.120 -0.001 0.000 0.273 139 V C 0.920 177.024 176.094 0.018 0.000 1.045 139 V CA -0.083 62.224 62.300 0.012 0.000 0.976 139 V CB 1.260 33.085 31.823 0.003 0.000 0.993 139 V HN 0.316 nan 8.190 nan 0.000 0.475 140 K N 5.469 125.879 120.400 0.018 0.000 2.276 140 K HA 0.498 4.818 4.320 -0.001 0.000 0.283 140 K C -0.818 175.788 176.600 0.010 0.000 1.044 140 K CA -0.269 56.025 56.287 0.013 0.000 0.944 140 K CB 0.853 33.362 32.500 0.014 0.000 1.012 140 K HN 0.521 nan 8.250 nan 0.000 0.472 141 L N 3.121 124.340 121.223 -0.006 0.000 2.280 141 L HA 0.252 4.591 4.340 -0.001 0.000 0.287 141 L C -0.433 176.408 176.870 -0.048 0.000 1.023 141 L CA -0.726 54.095 54.840 -0.032 0.000 0.819 141 L CB 1.115 43.129 42.059 -0.076 0.000 1.212 141 L HN 0.638 nan 8.230 nan 0.000 0.420 142 D N 4.001 124.381 120.400 -0.033 0.000 2.381 142 D HA 0.382 5.021 4.640 -0.001 0.000 0.235 142 D C -1.066 175.220 176.300 -0.025 0.000 1.068 142 D CA -0.510 53.482 54.000 -0.013 0.000 0.832 142 D CB 1.648 42.465 40.800 0.028 0.000 1.101 142 D HN 0.250 nan 8.370 nan 0.000 0.515 143 L N 5.445 126.650 121.223 -0.031 0.000 2.264 143 L HA 0.529 4.869 4.340 -0.001 0.000 0.287 143 L C -0.855 176.040 176.870 0.042 0.000 1.039 143 L CA -0.126 54.699 54.840 -0.025 0.000 0.829 143 L CB -0.042 41.976 42.059 -0.069 0.000 1.211 143 L HN 0.576 nan 8.230 nan 0.000 0.427 144 R N 3.116 123.675 120.500 0.098 0.000 2.535 144 R HA 0.426 4.766 4.340 -0.001 0.000 0.274 144 R C -0.551 175.915 176.300 0.275 0.000 1.090 144 R CA -0.902 55.308 56.100 0.182 0.000 0.930 144 R CB 0.969 31.410 30.300 0.234 0.000 1.223 144 R HN 0.217 nan 8.270 nan 0.000 0.441 145 V N 1.332 121.389 119.914 0.238 0.000 2.323 145 V HA -0.075 4.044 4.120 -0.001 0.000 0.244 145 V C 1.044 177.416 176.094 0.462 0.000 1.041 145 V CA 1.609 64.076 62.300 0.278 0.000 1.025 145 V CB 0.058 31.991 31.823 0.183 0.000 0.656 145 V HN 0.642 nan 8.190 nan 0.000 0.451 146 V N -2.877 117.223 119.914 0.310 0.000 2.715 146 V HA 0.860 4.979 4.120 -0.001 0.000 0.310 146 V C 1.030 177.025 176.094 -0.166 0.000 1.054 146 V CA -0.338 62.027 62.300 0.109 0.000 0.928 146 V CB 1.233 33.054 31.823 -0.004 0.000 1.007 146 V HN 0.163 nan 8.190 nan 0.000 0.437 147 A N 2.873 125.147 122.820 -0.910 0.000 1.948 147 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 147 A C 2.206 179.540 177.584 -0.416 0.000 1.177 147 A CA 2.632 53.989 52.037 -1.132 0.000 0.636 147 A CB -0.932 17.233 19.000 -1.391 0.000 0.815 147 A HN 1.710 nan 8.150 nan 0.000 0.449 148 S N -0.398 115.131 115.700 -0.285 0.000 2.527 148 S HA 0.017 4.487 4.470 -0.001 0.000 0.222 148 S C 0.085 174.638 174.600 -0.079 0.000 0.985 148 S CA 0.073 58.181 58.200 -0.154 0.000 0.921 148 S CB -0.379 62.743 63.200 -0.130 0.000 0.772 148 S HN 0.435 nan 8.310 nan 0.000 0.529 149 D N 3.974 124.344 120.400 -0.050 0.000 2.399 149 D HA 0.314 4.953 4.640 -0.001 0.000 0.241 149 D C -2.486 173.820 176.300 0.010 0.000 1.133 149 D CA -1.339 52.660 54.000 -0.000 0.000 0.890 149 D CB 0.227 41.052 40.800 0.042 0.000 1.201 149 D HN 0.193 nan 8.370 nan 0.000 0.432 150 P HA 0.042 nan 4.420 nan 0.000 0.268 150 P C -0.253 177.061 177.300 0.023 0.000 1.204 150 P CA -0.196 62.910 63.100 0.010 0.000 0.768 150 P CB 0.602 32.305 31.700 0.005 0.000 0.842 151 S N 2.059 117.774 115.700 0.025 0.000 2.585 151 S HA 0.314 4.783 4.470 -0.001 0.000 0.273 151 S C -0.297 174.309 174.600 0.011 0.000 1.339 151 S CA -0.400 57.818 58.200 0.029 0.000 1.028 151 S CB 0.072 63.289 63.200 0.029 0.000 0.906 151 S HN 0.186 nan 8.310 nan 0.000 0.528 152 V N 5.071 124.986 119.914 0.001 0.000 2.656 152 V HA 0.390 4.510 4.120 -0.001 0.000 0.307 152 V C 0.061 176.134 176.094 -0.035 0.000 1.051 152 V CA -1.072 61.219 62.300 -0.015 0.000 0.893 152 V CB 1.943 33.756 31.823 -0.017 0.000 0.999 152 V HN 0.962 nan 8.190 nan 0.000 0.426 153 N N 4.024 122.702 118.700 -0.038 0.000 2.411 153 N HA 0.170 4.909 4.740 -0.001 0.000 0.259 153 N C 0.993 176.453 175.510 -0.082 0.000 1.103 153 N CA -0.152 52.865 53.050 -0.055 0.000 0.954 153 N CB 1.310 39.774 38.487 -0.038 0.000 1.085 153 N HN 0.841 nan 8.380 nan 0.000 0.485 154 I N 4.543 125.031 120.570 -0.137 0.000 2.286 154 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 154 I C 1.759 177.787 176.117 -0.148 0.000 1.115 154 I CA 0.934 62.118 61.300 -0.193 0.000 1.392 154 I CB 0.271 38.035 38.000 -0.392 0.000 1.065 154 I HN 0.648 nan 8.210 nan 0.000 0.418 155 L N 0.128 121.282 121.223 -0.114 0.000 2.093 155 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 155 L C 2.136 178.982 176.870 -0.039 0.000 1.085 155 L CA 1.170 55.974 54.840 -0.059 0.000 0.755 155 L CB -0.853 41.187 42.059 -0.031 0.000 0.904 155 L HN 0.254 nan 8.230 nan 0.000 0.435 156 D N 0.206 120.582 120.400 -0.039 0.000 2.097 156 D HA -0.202 4.438 4.640 -0.001 0.000 0.195 156 D C 2.097 178.377 176.300 -0.032 0.000 0.989 156 D CA 1.196 55.179 54.000 -0.028 0.000 0.827 156 D CB 0.026 40.810 40.800 -0.026 0.000 0.966 156 D HN 0.035 nan 8.370 nan 0.000 0.456 157 K N 0.877 121.252 120.400 -0.043 0.000 2.026 157 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 157 K C 2.116 178.693 176.600 -0.038 0.000 1.048 157 K CA 0.764 57.026 56.287 -0.041 0.000 0.929 157 K CB -0.545 31.924 32.500 -0.052 0.000 0.713 157 K HN 0.130 nan 8.250 nan 0.000 0.439 158 I N 0.993 121.538 120.570 -0.043 0.000 2.226 158 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 158 I C 1.341 177.441 176.117 -0.028 0.000 1.100 158 I CA 1.119 62.402 61.300 -0.028 0.000 1.374 158 I CB -0.348 37.642 38.000 -0.017 0.000 1.057 158 I HN 0.210 nan 8.210 nan 0.000 0.413 159 N N 0.594 119.280 118.700 -0.024 0.000 2.520 159 N HA -0.163 4.577 4.740 -0.001 0.000 0.185 159 N C 1.568 177.054 175.510 -0.040 0.000 1.068 159 N CA 0.695 53.731 53.050 -0.024 0.000 0.911 159 N CB -0.220 38.262 38.487 -0.008 0.000 0.961 159 N HN 0.430 nan 8.380 nan 0.000 0.446 160 E N -0.526 119.650 120.200 -0.040 0.000 2.153 160 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 160 E C 0.879 177.439 176.600 -0.066 0.000 0.988 160 E CA 1.021 57.395 56.400 -0.043 0.000 0.811 160 E CB 0.180 29.860 29.700 -0.034 0.000 0.746 160 E HN 0.164 nan 8.360 nan 0.000 0.466 161 T N -1.824 112.682 114.554 -0.080 0.000 3.144 161 T HA 0.479 4.828 4.350 -0.001 0.000 0.290 161 T C -0.672 173.922 174.700 -0.177 0.000 0.966 161 T CA 0.187 62.219 62.100 -0.113 0.000 0.907 161 T CB 0.679 69.504 68.868 -0.071 0.000 1.152 161 T HN 0.135 nan 8.240 nan 0.000 0.532 162 A N 0.478 123.194 122.820 -0.174 0.000 2.454 162 A HA 0.793 5.112 4.320 -0.001 0.000 0.302 162 A C -0.908 176.553 177.584 -0.205 0.000 1.079 162 A CA -0.775 51.132 52.037 -0.217 0.000 0.731 162 A CB 0.818 19.782 19.000 -0.061 0.000 1.299 162 A HN 0.328 nan 8.150 nan 0.000 0.413 163 F N 0.171 120.128 119.950 0.012 0.000 2.490 163 F HA 0.450 4.976 4.527 -0.001 0.000 0.336 163 F C 1.064 176.871 175.800 0.011 0.000 1.178 163 F CA 0.630 58.635 58.000 0.010 0.000 1.301 163 F CB 0.129 39.135 39.000 0.009 0.000 1.175 163 F HN 0.816 nan 8.300 nan 0.000 0.593 164 C N 0.000 119.425 119.300 0.208 0.000 2.653 164 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 164 C CA 0.000 59.087 59.018 0.115 0.000 1.963 164 C CB 0.000 27.801 27.740 0.101 0.000 2.134 164 C HN 0.000 nan 8.230 nan 0.000 0.568