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 3k2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDXXXXF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 D N 1.682 121.937 120.400 -0.243 0.000 2.631 2 D HA 0.532 5.171 4.640 -0.001 0.000 0.227 2 D C -0.825 175.427 176.300 -0.079 0.000 1.146 2 D CA -0.159 53.789 54.000 -0.087 0.000 1.009 2 D CB -0.820 39.950 40.800 -0.051 0.000 1.057 2 D HN 0.447 nan 8.370 nan 0.000 0.509 3 F N 1.991 121.990 119.950 0.082 0.000 2.382 3 F HA 0.472 4.999 4.527 -0.001 0.000 0.331 3 F C 1.236 177.081 175.800 0.075 0.000 1.121 3 F CA -0.224 57.824 58.000 0.080 0.000 1.183 3 F CB 0.862 39.891 39.000 0.048 0.000 1.207 3 F HN -0.082 nan 8.300 nan 0.000 0.555 4 R N 2.842 123.492 120.500 0.250 0.000 2.698 4 R HA 0.587 4.926 4.340 -0.001 0.000 0.275 4 R C -1.091 175.248 176.300 0.065 0.000 1.001 4 R CA -0.853 55.313 56.100 0.110 0.000 0.896 4 R CB 2.170 32.470 30.300 -0.001 0.000 1.218 4 R HN 0.786 nan 8.270 nan 0.000 0.462 5 I N -2.097 118.491 120.570 0.029 0.000 2.648 5 I HA 0.896 5.065 4.170 -0.001 0.000 0.304 5 I C -0.054 176.055 176.117 -0.014 0.000 1.009 5 I CA -0.844 60.461 61.300 0.009 0.000 1.114 5 I CB 2.503 40.510 38.000 0.013 0.000 1.293 5 I HN 0.546 nan 8.210 nan 0.000 0.449 6 G N 3.666 112.456 108.800 -0.016 0.000 2.574 6 G HA2 0.657 4.616 3.960 -0.001 0.000 0.299 6 G HA3 0.657 4.616 3.960 -0.001 0.000 0.299 6 G C -1.633 173.270 174.900 0.005 0.000 1.298 6 G CA -0.622 44.470 45.100 -0.013 0.000 0.952 6 G HN 0.854 nan 8.290 nan 0.000 0.477 7 Q N -0.782 119.030 119.800 0.021 0.000 2.421 7 Q HA 0.803 5.142 4.340 -0.001 0.000 0.280 7 Q C -0.460 175.577 176.000 0.061 0.000 1.085 7 Q CA -0.921 54.903 55.803 0.036 0.000 0.807 7 Q CB 2.076 30.835 28.738 0.035 0.000 1.405 7 Q HN 1.070 nan 8.270 nan 0.000 0.419 8 G N 0.221 109.071 108.800 0.082 0.000 2.696 8 G HA2 0.567 4.527 3.960 -0.001 0.000 0.295 8 G HA3 0.567 4.527 3.960 -0.001 0.000 0.295 8 G C -2.394 172.610 174.900 0.173 0.000 1.398 8 G CA -0.781 44.388 45.100 0.115 0.000 0.920 8 G HN 0.606 nan 8.290 nan 0.000 0.492 9 Y N 0.890 121.218 120.300 0.046 0.000 2.470 9 Y HA 0.668 5.217 4.550 -0.001 0.000 0.341 9 Y C -1.751 174.183 175.900 0.057 0.000 1.021 9 Y CA -0.974 57.152 58.100 0.044 0.000 1.025 9 Y CB 2.761 41.242 38.460 0.034 0.000 1.266 9 Y HN 0.632 nan 8.280 nan 0.000 0.448 10 D N 3.061 123.060 120.400 -0.668 0.000 2.661 10 D HA 0.606 5.245 4.640 -0.001 0.000 0.228 10 D C -2.001 173.869 176.300 -0.716 0.000 1.210 10 D CA -0.236 53.433 54.000 -0.551 0.000 0.826 10 D CB 2.705 43.442 40.800 -0.104 0.000 1.542 10 D HN 0.532 nan 8.370 nan 0.000 0.447 11 V N 2.950 122.566 119.914 -0.497 0.000 2.932 11 V HA 0.544 4.663 4.120 -0.001 0.000 0.307 11 V C -1.735 174.168 176.094 -0.318 0.000 1.147 11 V CA -0.328 61.805 62.300 -0.278 0.000 0.951 11 V CB 2.072 33.817 31.823 -0.130 0.000 1.031 11 V HN 0.703 nan 8.190 nan 0.000 0.426 12 H N 3.561 122.614 119.070 -0.028 0.000 2.821 12 H HA 0.457 5.012 4.556 -0.001 0.000 0.373 12 H C -0.925 174.410 175.328 0.011 0.000 1.165 12 H CA -0.641 55.405 56.048 -0.004 0.000 1.154 12 H CB 2.328 32.086 29.762 -0.007 0.000 1.765 12 H HN 0.674 nan 8.280 nan 0.000 0.549 13 Q N 1.380 121.262 119.800 0.136 0.000 2.373 13 Q HA 0.250 4.589 4.340 -0.001 0.000 0.255 13 Q C -0.214 175.846 176.000 0.101 0.000 0.980 13 Q CA -0.178 55.679 55.803 0.091 0.000 0.882 13 Q CB 1.271 30.046 28.738 0.062 0.000 1.249 13 Q HN 0.269 nan 8.270 nan 0.000 0.438 14 L N 3.092 124.370 121.223 0.093 0.000 2.275 14 L HA 0.440 4.779 4.340 -0.001 0.000 0.288 14 L C -0.396 176.520 176.870 0.076 0.000 1.046 14 L CA -0.699 54.198 54.840 0.095 0.000 0.805 14 L CB 1.124 43.258 42.059 0.126 0.000 1.193 14 L HN 0.437 nan 8.230 nan 0.000 0.426 15 V N 2.146 122.096 119.914 0.060 0.000 3.040 15 V HA 0.712 4.831 4.120 -0.001 0.000 0.312 15 V C -2.656 173.450 176.094 0.019 0.000 1.115 15 V CA -2.322 60.001 62.300 0.037 0.000 0.998 15 V CB 1.781 33.623 31.823 0.032 0.000 1.042 15 V HN 0.473 nan 8.190 nan 0.000 0.433 16 P HA 0.374 nan 4.420 nan 0.000 0.272 16 P C 0.837 178.130 177.300 -0.013 0.000 1.223 16 P CA 1.462 64.550 63.100 -0.020 0.000 0.784 16 P CB 1.142 32.826 31.700 -0.026 0.000 0.923 17 G N 0.675 109.462 108.800 -0.020 0.000 2.176 17 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.253 17 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.253 17 G C 0.179 175.072 174.900 -0.011 0.000 0.979 17 G CA -0.328 44.763 45.100 -0.015 0.000 0.641 17 G HN 0.590 nan 8.290 nan 0.000 0.530 18 R N 0.666 121.162 120.500 -0.007 0.000 2.589 18 R HA 0.487 4.826 4.340 -0.001 0.000 0.293 18 R C -2.539 173.758 176.300 -0.006 0.000 0.963 18 R CA -1.894 54.202 56.100 -0.008 0.000 0.905 18 R CB 1.629 31.925 30.300 -0.006 0.000 1.144 18 R HN 0.121 nan 8.270 nan 0.000 0.459 19 P HA 0.007 nan 4.420 nan 0.000 0.268 19 P C -0.428 176.862 177.300 -0.017 0.000 1.205 19 P CA -0.434 62.657 63.100 -0.016 0.000 0.771 19 P CB 0.611 32.294 31.700 -0.029 0.000 0.858 20 L N 4.952 126.174 121.223 -0.002 0.000 2.268 20 L HA 0.373 4.713 4.340 -0.001 0.000 0.289 20 L C -0.487 176.335 176.870 -0.079 0.000 1.064 20 L CA -0.040 54.786 54.840 -0.023 0.000 0.824 20 L CB -0.552 41.520 42.059 0.022 0.000 1.202 20 L HN 0.223 nan 8.230 nan 0.000 0.433 21 I N 6.876 127.385 120.570 -0.101 0.000 2.439 21 I HA 0.428 4.597 4.170 -0.001 0.000 0.285 21 I C -0.750 175.283 176.117 -0.139 0.000 1.021 21 I CA -0.324 60.907 61.300 -0.116 0.000 1.091 21 I CB 1.412 39.350 38.000 -0.105 0.000 1.242 21 I HN 0.463 nan 8.210 nan 0.000 0.439 22 I N 4.688 125.177 120.570 -0.134 0.000 2.533 22 I HA 0.426 4.595 4.170 -0.001 0.000 0.290 22 I C 0.870 176.929 176.117 -0.098 0.000 1.056 22 I CA -0.598 60.626 61.300 -0.126 0.000 1.057 22 I CB 2.070 39.998 38.000 -0.120 0.000 1.240 22 I HN 0.809 nan 8.210 nan 0.000 0.423 23 G N 3.946 112.693 108.800 -0.089 0.000 2.225 23 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.267 23 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.267 23 G C 1.032 175.899 174.900 -0.054 0.000 1.024 23 G CA 0.659 45.723 45.100 -0.060 0.000 0.784 23 G HN 1.666 nan 8.290 nan 0.000 0.507 24 G N -3.056 105.703 108.800 -0.069 0.000 2.189 24 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.267 24 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.267 24 G C 0.466 175.335 174.900 -0.052 0.000 0.975 24 G CA 0.706 45.772 45.100 -0.057 0.000 0.644 24 G HN 1.695 nan 8.290 nan 0.000 0.537 25 V N 1.779 121.657 119.914 -0.061 0.000 2.406 25 V HA 0.478 4.598 4.120 -0.001 0.000 0.272 25 V C 0.846 176.879 176.094 -0.102 0.000 1.043 25 V CA 0.064 62.328 62.300 -0.061 0.000 0.915 25 V CB 1.479 33.274 31.823 -0.046 0.000 0.988 25 V HN 0.262 nan 8.190 nan 0.000 0.466 26 T N 7.188 121.695 114.554 -0.079 0.000 2.752 26 T HA 0.462 4.812 4.350 -0.001 0.000 0.295 26 T C -0.031 174.591 174.700 -0.130 0.000 0.923 26 T CA 0.271 62.320 62.100 -0.086 0.000 1.112 26 T CB -0.141 68.699 68.868 -0.046 0.000 0.884 26 T HN 0.378 nan 8.240 nan 0.000 0.525 27 I N 6.300 126.758 120.570 -0.187 0.000 2.354 27 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 27 I C -2.084 173.982 176.117 -0.085 0.000 0.989 27 I CA -2.808 58.312 61.300 -0.300 0.000 1.188 27 I CB 1.674 39.398 38.000 -0.460 0.000 1.342 27 I HN 0.322 nan 8.210 nan 0.000 0.457 28 P HA 0.091 nan 4.420 nan 0.000 0.262 28 P C -1.337 176.073 177.300 0.182 0.000 1.199 28 P CA 0.412 63.556 63.100 0.073 0.000 0.763 28 P CB 0.096 31.847 31.700 0.085 0.000 0.790 29 Y N 1.260 121.544 120.300 -0.027 0.000 2.583 29 Y HA 0.099 4.650 4.550 0.001 0.000 0.330 29 Y C 0.509 176.397 175.900 -0.019 0.000 1.185 29 Y CA -0.748 57.339 58.100 -0.022 0.000 1.107 29 Y CB 1.179 39.618 38.460 -0.035 0.000 1.344 29 Y HN 0.217 nan 8.280 nan 0.000 0.463 30 E N 1.994 121.862 120.200 -0.554 0.000 2.427 30 E HA 0.129 4.478 4.350 -0.001 0.000 0.196 30 E C -0.206 176.229 176.600 -0.274 0.000 1.028 30 E CA 0.742 56.921 56.400 -0.369 0.000 0.864 30 E CB 0.208 29.678 29.700 -0.383 0.000 0.813 30 E HN 0.365 nan 8.360 nan 0.000 0.514 31 R N -1.205 119.133 120.500 -0.269 0.000 2.888 31 R HA 0.743 5.082 4.340 -0.001 0.000 0.266 31 R C -0.089 176.298 176.300 0.144 0.000 1.020 31 R CA -0.639 55.452 56.100 -0.016 0.000 0.963 31 R CB 2.098 32.417 30.300 0.032 0.000 1.197 31 R HN 0.075 nan 8.270 nan 0.000 0.481 32 G N 0.496 109.347 108.800 0.085 0.000 2.798 32 G HA2 0.537 4.497 3.960 -0.001 0.000 0.286 32 G HA3 0.537 4.497 3.960 -0.001 0.000 0.286 32 G C -1.254 173.666 174.900 0.034 0.000 1.389 32 G CA -0.898 44.238 45.100 0.060 0.000 0.894 32 G HN 0.257 nan 8.290 nan 0.000 0.488 33 L N 0.280 121.494 121.223 -0.015 0.000 2.326 33 L HA 0.419 4.758 4.340 -0.001 0.000 0.278 33 L C -0.269 176.573 176.870 -0.047 0.000 1.092 33 L CA -0.669 54.151 54.840 -0.033 0.000 0.810 33 L CB 1.440 43.427 42.059 -0.119 0.000 1.153 33 L HN 0.323 nan 8.230 nan 0.000 0.439 34 L N 2.870 124.109 121.223 0.026 0.000 2.275 34 L HA 0.817 5.156 4.340 -0.001 0.000 0.288 34 L C 0.116 177.058 176.870 0.119 0.000 1.046 34 L CA 0.506 55.379 54.840 0.055 0.000 0.805 34 L CB 1.056 43.165 42.059 0.082 0.000 1.193 34 L HN 0.640 nan 8.230 nan 0.000 0.426 35 G N 2.187 111.032 108.800 0.074 0.000 2.506 35 G HA2 0.159 4.118 3.960 -0.001 0.000 0.292 35 G HA3 0.159 4.118 3.960 -0.001 0.000 0.292 35 G C -0.566 174.424 174.900 0.150 0.000 1.425 35 G CA -0.223 44.974 45.100 0.161 0.000 0.788 35 G HN 0.665 nan 8.290 nan 0.000 0.490 36 H N -0.076 119.064 119.070 0.117 0.000 2.372 36 H HA 0.155 4.710 4.556 -0.001 0.000 0.301 36 H C 2.236 177.623 175.328 0.098 0.000 1.065 36 H CA 2.284 58.393 56.048 0.102 0.000 1.364 36 H CB 0.121 29.953 29.762 0.117 0.000 1.406 36 H HN 0.577 nan 8.280 nan 0.000 0.521 37 S N 0.005 115.784 115.700 0.131 0.000 2.477 37 S HA -0.047 4.422 4.470 -0.001 0.000 0.261 37 S C 1.256 175.858 174.600 0.004 0.000 1.197 37 S CA -0.074 58.168 58.200 0.069 0.000 1.015 37 S CB 0.194 63.484 63.200 0.150 0.000 1.077 37 S HN 0.517 nan 8.310 nan 0.000 0.505 38 D N -0.454 119.939 120.400 -0.011 0.000 2.378 38 D HA 0.169 4.808 4.640 -0.001 0.000 0.227 38 D C 1.032 177.231 176.300 -0.167 0.000 1.012 38 D CA 0.761 54.717 54.000 -0.074 0.000 0.905 38 D CB -0.928 39.830 40.800 -0.071 0.000 0.895 38 D HN 1.249 nan 8.370 nan 0.000 0.532 39 A N 0.103 122.798 122.820 -0.209 0.000 2.872 39 A HA -0.232 4.088 4.320 -0.001 0.000 0.273 39 A C 0.344 177.514 177.584 -0.689 0.000 1.442 39 A CA 0.691 52.369 52.037 -0.598 0.000 0.801 39 A CB -2.426 16.212 19.000 -0.603 0.000 1.031 39 A HN 0.417 nan 8.150 nan 0.000 0.582 40 D N 0.223 120.234 120.400 -0.648 0.000 2.367 40 D HA 0.269 4.908 4.640 -0.001 0.000 0.255 40 D C 1.239 177.161 176.300 -0.632 0.000 1.300 40 D CA 0.900 54.585 54.000 -0.525 0.000 0.959 40 D CB 0.914 41.506 40.800 -0.346 0.000 1.064 40 D HN 0.462 nan 8.370 nan 0.000 0.509 41 V N 5.372 125.096 119.914 -0.316 0.000 2.427 41 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 41 V C 2.121 178.161 176.094 -0.089 0.000 1.051 41 V CA 1.399 63.640 62.300 -0.097 0.000 1.048 41 V CB -0.217 31.625 31.823 0.032 0.000 0.666 41 V HN 0.551 nan 8.190 nan 0.000 0.456 42 L N -0.208 120.952 121.223 -0.106 0.000 2.044 42 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 42 L C 2.176 179.022 176.870 -0.040 0.000 1.075 42 L CA 2.061 56.864 54.840 -0.062 0.000 0.747 42 L CB -0.598 41.424 42.059 -0.062 0.000 0.903 42 L HN 0.291 nan 8.230 nan 0.000 0.435 43 L N -1.092 120.089 121.223 -0.070 0.000 2.083 43 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 43 L C 2.557 179.496 176.870 0.115 0.000 1.083 43 L CA 1.550 56.387 54.840 -0.005 0.000 0.752 43 L CB -1.050 40.996 42.059 -0.021 0.000 0.899 43 L HN 0.453 nan 8.230 nan 0.000 0.433 44 H N -0.275 118.800 119.070 0.008 0.000 2.321 44 H HA -0.135 4.420 4.556 -0.002 0.000 0.300 44 H C 2.398 177.750 175.328 0.040 0.000 1.087 44 H CA 0.737 56.812 56.048 0.045 0.000 1.319 44 H CB 0.080 29.897 29.762 0.091 0.000 1.379 44 H HN 0.402 nan 8.280 nan 0.000 0.501 45 A N 1.235 124.140 122.820 0.143 0.000 1.908 45 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 45 A C 2.410 180.030 177.584 0.060 0.000 1.181 45 A CA 1.407 53.491 52.037 0.078 0.000 0.627 45 A CB -0.697 18.319 19.000 0.025 0.000 0.818 45 A HN 0.306 nan 8.150 nan 0.000 0.445 46 I N -0.621 119.971 120.570 0.036 0.000 2.252 46 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 46 I C 2.582 178.681 176.117 -0.029 0.000 1.102 46 I CA 1.679 62.979 61.300 0.001 0.000 1.385 46 I CB -0.641 37.351 38.000 -0.013 0.000 1.064 46 I HN 0.256 nan 8.210 nan 0.000 0.414 47 T N -0.004 114.540 114.554 -0.017 0.000 2.684 47 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 47 T C 1.569 176.229 174.700 -0.067 0.000 1.036 47 T CA 1.711 63.750 62.100 -0.102 0.000 1.148 47 T CB -0.311 68.568 68.868 0.019 0.000 0.863 47 T HN 0.282 nan 8.240 nan 0.000 0.436 48 D N 0.937 121.392 120.400 0.092 0.000 2.097 48 D HA -0.012 4.627 4.640 -0.001 0.000 0.195 48 D C 2.331 178.688 176.300 0.095 0.000 0.989 48 D CA 1.237 55.332 54.000 0.158 0.000 0.827 48 D CB -0.495 40.394 40.800 0.148 0.000 0.966 48 D HN 0.366 nan 8.370 nan 0.000 0.456 49 A N 0.257 123.102 122.820 0.042 0.000 1.908 49 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 49 A C 2.409 179.975 177.584 -0.030 0.000 1.181 49 A CA 1.143 53.188 52.037 0.013 0.000 0.627 49 A CB -0.765 18.239 19.000 0.007 0.000 0.818 49 A HN 0.267 nan 8.150 nan 0.000 0.445 50 L N -2.262 118.906 121.223 -0.092 0.000 2.044 50 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 50 L C 2.451 179.236 176.870 -0.142 0.000 1.075 50 L CA 1.057 55.799 54.840 -0.163 0.000 0.747 50 L CB -0.563 41.340 42.059 -0.260 0.000 0.903 50 L HN 0.329 nan 8.230 nan 0.000 0.435 51 F N 0.490 120.385 119.950 -0.092 0.000 2.161 51 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 51 F C 2.454 178.195 175.800 -0.098 0.000 1.089 51 F CA 1.251 59.180 58.000 -0.119 0.000 1.282 51 F CB -1.448 37.483 39.000 -0.115 0.000 1.010 51 F HN 0.024 nan 8.300 nan 0.000 0.485 52 G N -0.679 108.187 108.800 0.110 0.000 2.404 52 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.215 52 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.215 52 G C 1.933 176.811 174.900 -0.037 0.000 1.174 52 G CA 0.844 45.968 45.100 0.040 0.000 0.780 52 G HN 0.457 nan 8.290 nan 0.000 0.537 53 A N 1.014 123.783 122.820 -0.085 0.000 1.940 53 A HA 0.264 4.583 4.320 -0.001 0.000 0.219 53 A C 2.615 179.969 177.584 -0.384 0.000 1.176 53 A CA 2.213 54.146 52.037 -0.173 0.000 0.631 53 A CB -0.541 18.363 19.000 -0.160 0.000 0.814 53 A HN 0.845 nan 8.150 nan 0.000 0.446 54 A N -1.828 120.726 122.820 -0.444 0.000 2.251 54 A HA 0.502 4.822 4.320 -0.001 0.000 0.209 54 A C 1.387 178.839 177.584 -0.220 0.000 1.187 54 A CA 1.090 52.689 52.037 -0.730 0.000 0.823 54 A CB -0.884 17.874 19.000 -0.404 0.000 0.846 54 A HN 2.049 nan 8.150 nan 0.000 0.486 55 A N -1.225 121.536 122.820 -0.098 0.000 2.739 55 A HA -0.148 4.171 4.320 -0.001 0.000 0.296 55 A C 0.571 178.182 177.584 0.046 0.000 1.488 55 A CA 1.146 53.183 52.037 0.001 0.000 0.746 55 A CB -2.274 16.739 19.000 0.022 0.000 1.047 55 A HN 0.657 nan 8.150 nan 0.000 0.477 56 L N -1.145 120.122 121.223 0.073 0.000 2.910 56 L HA 0.479 4.819 4.340 -0.001 0.000 0.252 56 L C 1.632 178.525 176.870 0.039 0.000 1.195 56 L CA 0.455 55.359 54.840 0.106 0.000 1.003 56 L CB -0.213 41.963 42.059 0.195 0.000 1.328 56 L HN 1.479 nan 8.230 nan 0.000 0.540 57 G N 1.664 110.467 108.800 0.006 0.000 2.554 57 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.253 57 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.253 57 G C -0.725 174.161 174.900 -0.023 0.000 1.172 57 G CA 0.149 45.223 45.100 -0.042 0.000 0.950 57 G HN 0.472 nan 8.290 nan 0.000 0.557 58 D N -1.627 118.719 120.400 -0.090 0.000 2.664 58 D HA 0.586 5.226 4.640 -0.001 0.000 0.292 58 D C 1.175 177.426 176.300 -0.082 0.000 1.214 58 D CA -0.117 53.878 54.000 -0.008 0.000 0.932 58 D CB 0.507 41.325 40.800 0.030 0.000 1.420 58 D HN 0.876 nan 8.370 nan 0.000 0.471 59 I N 0.080 120.714 120.570 0.106 0.000 2.361 59 I HA -0.049 4.121 4.170 -0.001 0.000 0.251 59 I C 1.910 178.026 176.117 -0.001 0.000 1.133 59 I CA 1.851 63.251 61.300 0.168 0.000 1.413 59 I CB -0.271 37.858 38.000 0.215 0.000 1.073 59 I HN 0.619 nan 8.210 nan 0.000 0.424 60 G N 0.360 109.139 108.800 -0.035 0.000 2.408 60 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 60 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 60 G C 1.756 176.579 174.900 -0.129 0.000 1.150 60 G CA 0.659 45.723 45.100 -0.061 0.000 0.776 60 G HN 0.363 nan 8.290 nan 0.000 0.542 61 R N -0.535 119.844 120.500 -0.201 0.000 2.081 61 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 61 R C 2.216 178.223 176.300 -0.489 0.000 1.131 61 R CA 1.457 57.362 56.100 -0.326 0.000 0.960 61 R CB -0.359 29.706 30.300 -0.391 0.000 0.856 61 R HN 0.442 nan 8.270 nan 0.000 0.436 62 H N -1.742 116.971 119.070 -0.594 0.000 2.465 62 H HA 0.032 4.587 4.556 -0.002 0.000 0.289 62 H C -0.146 174.684 175.328 -0.830 0.000 1.022 62 H CA 0.798 56.316 56.048 -0.883 0.000 1.340 62 H CB 0.496 29.354 29.762 -1.506 0.000 1.437 62 H HN 0.086 nan 8.280 nan 0.000 0.539 63 F N 1.458 121.311 119.950 -0.162 0.000 2.769 63 F HA 0.162 4.689 4.527 -0.001 0.000 0.358 63 F C 0.139 175.684 175.800 -0.425 0.000 1.285 63 F CA -1.215 56.417 58.000 -0.613 0.000 1.199 63 F CB 0.532 39.021 39.000 -0.853 0.000 1.558 63 F HN -0.160 nan 8.300 nan 0.000 0.583 64 S N -0.569 115.202 115.700 0.119 0.000 2.509 64 S HA 0.426 4.895 4.470 -0.001 0.000 0.287 64 S C 0.153 174.875 174.600 0.203 0.000 1.248 64 S CA -0.125 58.159 58.200 0.139 0.000 1.089 64 S CB -0.001 63.290 63.200 0.151 0.000 0.900 64 S HN 0.620 nan 8.310 nan 0.000 0.496 71 K N 0.849 121.249 120.400 -0.000 0.000 2.378 71 K HA 0.535 4.855 4.320 -0.001 0.000 0.288 71 K C 1.350 177.844 176.600 -0.178 0.000 1.057 71 K CA 0.318 56.374 56.287 -0.385 0.000 0.971 71 K CB -0.556 31.774 32.500 -0.283 0.000 0.975 71 K HN 1.239 nan 8.250 nan 0.000 0.475 72 G N 0.613 109.306 108.800 -0.179 0.000 2.166 72 G HA2 0.061 4.020 3.960 -0.001 0.000 0.260 72 G HA3 0.061 4.020 3.960 -0.001 0.000 0.260 72 G C 0.635 175.520 174.900 -0.025 0.000 0.986 72 G CA 0.771 45.822 45.100 -0.082 0.000 0.683 72 G HN 2.154 nan 8.290 nan 0.000 0.527 73 A N -0.009 122.825 122.820 0.023 0.000 2.587 73 A HA 0.376 4.695 4.320 -0.001 0.000 0.233 73 A C 0.710 178.309 177.584 0.025 0.000 1.049 73 A CA 0.827 52.903 52.037 0.064 0.000 0.754 73 A CB 0.276 19.379 19.000 0.172 0.000 0.977 73 A HN 0.593 nan 8.150 nan 0.000 0.509 74 D N 2.232 122.637 120.400 0.007 0.000 2.346 74 D HA 0.157 4.796 4.640 -0.001 0.000 0.260 74 D C 0.988 177.272 176.300 -0.027 0.000 1.252 74 D CA 0.437 54.428 54.000 -0.014 0.000 0.895 74 D CB 0.614 41.404 40.800 -0.016 0.000 1.097 74 D HN 0.330 nan 8.370 nan 0.000 0.489 75 S N 3.734 119.425 115.700 -0.015 0.000 2.474 75 S HA -0.070 4.399 4.470 -0.001 0.000 0.235 75 S C 1.803 176.380 174.600 -0.038 0.000 0.997 75 S CA 0.422 58.623 58.200 0.002 0.000 0.949 75 S CB 0.153 63.391 63.200 0.064 0.000 0.766 75 S HN 0.526 nan 8.310 nan 0.000 0.517 76 R N 1.300 121.774 120.500 -0.043 0.000 2.092 76 R HA 0.033 4.372 4.340 -0.001 0.000 0.231 76 R C 2.598 178.866 176.300 -0.053 0.000 1.119 76 R CA 1.205 57.279 56.100 -0.043 0.000 0.970 76 R CB -0.470 29.810 30.300 -0.034 0.000 0.864 76 R HN 0.398 nan 8.270 nan 0.000 0.440 77 A N 1.538 124.324 122.820 -0.057 0.000 1.902 77 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 77 A C 2.205 179.711 177.584 -0.129 0.000 1.181 77 A CA 1.139 53.141 52.037 -0.059 0.000 0.623 77 A CB -0.548 18.431 19.000 -0.035 0.000 0.818 77 A HN 0.156 nan 8.150 nan 0.000 0.443 78 L N -1.157 119.918 121.223 -0.247 0.000 2.017 78 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 78 L C 2.593 179.310 176.870 -0.255 0.000 1.073 78 L CA 1.368 55.882 54.840 -0.544 0.000 0.745 78 L CB -0.699 40.938 42.059 -0.704 0.000 0.894 78 L HN 0.466 nan 8.230 nan 0.000 0.432 79 L N 0.068 121.215 121.223 -0.127 0.000 2.046 79 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 79 L C 2.756 179.591 176.870 -0.058 0.000 1.077 79 L CA 1.685 56.480 54.840 -0.076 0.000 0.747 79 L CB -0.505 41.521 42.059 -0.054 0.000 0.896 79 L HN 0.080 nan 8.230 nan 0.000 0.432 80 R N -0.702 119.775 120.500 -0.039 0.000 2.081 80 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 80 R C 2.211 178.530 176.300 0.032 0.000 1.131 80 R CA 1.380 57.475 56.100 -0.009 0.000 0.960 80 R CB -0.341 29.957 30.300 -0.002 0.000 0.856 80 R HN 0.369 nan 8.270 nan 0.000 0.436 81 E N 0.723 120.965 120.200 0.070 0.000 2.077 81 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 81 E C 1.953 178.702 176.600 0.249 0.000 0.989 81 E CA 1.294 57.815 56.400 0.201 0.000 0.800 81 E CB -0.479 29.407 29.700 0.310 0.000 0.746 81 E HN 0.331 nan 8.360 nan 0.000 0.452 82 C N 0.255 119.677 119.300 0.203 0.000 2.413 82 C HA -0.026 4.434 4.460 -0.001 0.000 0.276 82 C C 2.774 177.656 174.990 -0.180 0.000 1.236 82 C CA 1.717 60.644 59.018 -0.151 0.000 1.735 82 C CB -1.397 25.986 27.740 -0.595 0.000 2.031 82 C HN 0.530 nan 8.230 nan 0.000 0.474 83 A N -0.305 122.451 122.820 -0.108 0.000 1.908 83 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 83 A C 2.484 180.072 177.584 0.007 0.000 1.181 83 A CA 2.370 54.371 52.037 -0.061 0.000 0.627 83 A CB -1.387 17.590 19.000 -0.038 0.000 0.818 83 A HN 0.706 nan 8.150 nan 0.000 0.445 84 S N -0.688 115.036 115.700 0.041 0.000 2.359 84 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 84 S C 2.205 176.860 174.600 0.091 0.000 1.035 84 S CA 1.625 59.866 58.200 0.069 0.000 1.018 84 S CB -0.319 62.934 63.200 0.088 0.000 0.876 84 S HN 0.636 nan 8.310 nan 0.000 0.448 85 R N 0.014 120.585 120.500 0.119 0.000 2.092 85 R HA -0.007 4.332 4.340 -0.001 0.000 0.231 85 R C 2.276 178.668 176.300 0.155 0.000 1.119 85 R CA 1.407 57.599 56.100 0.153 0.000 0.970 85 R CB -0.607 29.819 30.300 0.210 0.000 0.864 85 R HN 0.315 nan 8.270 nan 0.000 0.440 86 V N 1.171 121.152 119.914 0.113 0.000 2.343 86 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 86 V C 2.455 178.676 176.094 0.211 0.000 1.051 86 V CA 2.056 64.447 62.300 0.151 0.000 1.036 86 V CB -0.680 31.159 31.823 0.025 0.000 0.654 86 V HN 0.415 nan 8.190 nan 0.000 0.451 87 A N -0.791 122.103 122.820 0.124 0.000 1.902 87 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 87 A C 2.153 179.781 177.584 0.073 0.000 1.181 87 A CA 2.050 54.144 52.037 0.094 0.000 0.623 87 A CB -0.525 18.510 19.000 0.058 0.000 0.818 87 A HN 0.528 nan 8.150 nan 0.000 0.443 88 Q N -0.257 119.593 119.800 0.084 0.000 2.170 88 Q HA 0.022 4.361 4.340 -0.001 0.000 0.203 88 Q C 1.892 177.928 176.000 0.061 0.000 0.976 88 Q CA 1.669 57.511 55.803 0.066 0.000 0.858 88 Q CB -0.540 28.246 28.738 0.079 0.000 0.907 88 Q HN 0.584 nan 8.270 nan 0.000 0.433 89 A N -1.148 121.744 122.820 0.120 0.000 2.209 89 A HA 0.284 4.603 4.320 -0.001 0.000 0.212 89 A C 1.480 179.007 177.584 -0.096 0.000 1.158 89 A CA 1.047 53.160 52.037 0.127 0.000 0.742 89 A CB -0.554 18.661 19.000 0.357 0.000 0.790 89 A HN 0.625 nan 8.150 nan 0.000 0.472 90 G N -2.752 105.971 108.800 -0.128 0.000 2.148 90 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.203 90 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.203 90 G C -0.146 174.486 174.900 -0.448 0.000 0.993 90 G CA -0.108 44.801 45.100 -0.319 0.000 0.661 90 G HN 0.316 nan 8.290 nan 0.000 0.518 91 F N 1.310 121.256 119.950 -0.006 0.000 2.421 91 F HA 0.766 5.292 4.527 -0.001 0.000 0.337 91 F C 0.647 176.438 175.800 -0.015 0.000 1.105 91 F CA -0.386 57.605 58.000 -0.015 0.000 1.049 91 F CB 1.960 40.959 39.000 -0.002 0.000 1.139 91 F HN 0.281 nan 8.300 nan 0.000 0.479 92 A N 3.998 126.908 122.820 0.150 0.000 2.305 92 A HA 0.728 5.048 4.320 -0.001 0.000 0.322 92 A C -0.427 177.223 177.584 0.109 0.000 1.187 92 A CA -0.659 51.434 52.037 0.094 0.000 0.825 92 A CB 0.300 19.324 19.000 0.041 0.000 1.164 92 A HN 0.743 nan 8.150 nan 0.000 0.498 93 I N 2.716 123.332 120.570 0.077 0.000 2.441 93 I HA 0.209 4.378 4.170 -0.001 0.000 0.287 93 I C 1.170 177.330 176.117 0.071 0.000 1.049 93 I CA -0.479 60.859 61.300 0.063 0.000 1.381 93 I CB 0.894 38.910 38.000 0.028 0.000 1.409 93 I HN 0.740 nan 8.210 nan 0.000 0.523 94 R N 4.098 124.653 120.500 0.093 0.000 2.123 94 R HA 0.212 4.551 4.340 -0.001 0.000 0.209 94 R C 0.142 176.479 176.300 0.062 0.000 1.078 94 R CA 0.561 56.722 56.100 0.103 0.000 1.028 94 R CB -0.174 30.235 30.300 0.181 0.000 0.939 94 R HN 0.863 nan 8.270 nan 0.000 0.463 95 N N -0.985 117.743 118.700 0.046 0.000 2.961 95 N HA 0.117 4.856 4.740 -0.001 0.000 0.245 95 N C -1.525 173.992 175.510 0.011 0.000 1.404 95 N CA -0.477 52.587 53.050 0.023 0.000 0.880 95 N CB 1.850 40.346 38.487 0.015 0.000 1.461 95 N HN -0.235 nan 8.380 nan 0.000 0.510 96 V N 0.442 120.358 119.914 0.003 0.000 2.709 96 V HA 0.481 4.600 4.120 -0.001 0.000 0.308 96 V C -1.049 175.044 176.094 -0.003 0.000 1.062 96 V CA -0.467 61.832 62.300 -0.003 0.000 0.901 96 V CB 1.715 33.532 31.823 -0.009 0.000 1.003 96 V HN 0.890 nan 8.190 nan 0.000 0.425 97 D N 1.998 122.397 120.400 -0.002 0.000 2.547 97 D HA 0.854 5.493 4.640 -0.001 0.000 0.231 97 D C -0.792 175.509 176.300 0.001 0.000 1.099 97 D CA -0.018 53.981 54.000 -0.001 0.000 0.901 97 D CB 2.546 43.345 40.800 -0.001 0.000 1.478 97 D HN 0.783 nan 8.370 nan 0.000 0.471 98 S N 0.036 115.737 115.700 0.001 0.000 2.587 98 S HA 0.751 5.220 4.470 -0.001 0.000 0.269 98 S C -1.332 173.269 174.600 0.002 0.000 1.154 98 S CA -0.823 57.379 58.200 0.003 0.000 0.824 98 S CB 1.667 64.866 63.200 -0.002 0.000 1.118 98 S HN 0.305 nan 8.310 nan 0.000 0.462 99 T N 1.510 116.067 114.554 0.004 0.000 2.916 99 T HA 0.581 4.931 4.350 -0.001 0.000 0.298 99 T C -0.807 173.890 174.700 -0.005 0.000 1.031 99 T CA -0.469 61.631 62.100 0.001 0.000 0.993 99 T CB 0.836 69.710 68.868 0.009 0.000 1.045 99 T HN 0.643 nan 8.240 nan 0.000 0.454 100 I N 3.174 123.736 120.570 -0.013 0.000 2.412 100 I HA 0.519 4.689 4.170 -0.001 0.000 0.296 100 I C -0.490 175.616 176.117 -0.019 0.000 0.987 100 I CA -0.875 60.411 61.300 -0.022 0.000 1.180 100 I CB 1.488 39.469 38.000 -0.032 0.000 1.340 100 I HN 0.461 nan 8.210 nan 0.000 0.455 101 I N 5.749 126.308 120.570 -0.018 0.000 2.382 101 I HA 0.701 4.870 4.170 -0.001 0.000 0.286 101 I C -0.217 175.886 176.117 -0.023 0.000 1.002 101 I CA -0.270 61.019 61.300 -0.018 0.000 1.135 101 I CB 1.554 39.547 38.000 -0.011 0.000 1.288 101 I HN 0.655 nan 8.210 nan 0.000 0.448 102 A N 5.110 127.911 122.820 -0.032 0.000 2.517 102 A HA 0.339 4.658 4.320 -0.001 0.000 0.297 102 A C 0.178 177.740 177.584 -0.038 0.000 1.050 102 A CA -0.487 51.527 52.037 -0.038 0.000 0.694 102 A CB 2.070 21.029 19.000 -0.068 0.000 1.277 102 A HN 0.649 nan 8.150 nan 0.000 0.400 103 Q N 0.693 120.479 119.800 -0.024 0.000 2.119 103 Q HA 0.173 4.512 4.340 -0.001 0.000 0.201 103 Q C 0.506 176.493 176.000 -0.021 0.000 0.972 103 Q CA 1.830 57.626 55.803 -0.012 0.000 0.847 103 Q CB 0.173 28.918 28.738 0.011 0.000 0.903 103 Q HN 1.460 nan 8.270 nan 0.000 0.433 104 A N 0.515 123.301 122.820 -0.056 0.000 2.608 104 A HA 0.596 4.915 4.320 -0.001 0.000 0.292 104 A C -2.721 174.645 177.584 -0.364 0.000 1.066 104 A CA -1.097 50.871 52.037 -0.114 0.000 0.676 104 A CB 1.140 20.152 19.000 0.021 0.000 1.277 104 A HN 0.073 nan 8.150 nan 0.000 0.413 105 P HA 0.507 nan 4.420 nan 0.000 0.289 105 P C -0.101 177.117 177.300 -0.136 0.000 1.299 105 P CA -0.186 62.719 63.100 -0.325 0.000 0.766 105 P CB 0.318 31.773 31.700 -0.408 0.000 1.226 106 K N 0.655 121.032 120.400 -0.038 0.000 2.412 106 K HA 0.123 4.442 4.320 -0.001 0.000 0.284 106 K C 0.941 177.569 176.600 0.046 0.000 1.046 106 K CA 0.251 56.537 56.287 -0.001 0.000 0.999 106 K CB -1.346 31.161 32.500 0.012 0.000 0.941 106 K HN 0.442 nan 8.250 nan 0.000 0.474 107 L N 1.600 122.842 121.223 0.032 0.000 2.463 107 L HA 0.096 4.436 4.340 -0.001 0.000 0.219 107 L C 2.963 179.878 176.870 0.074 0.000 1.088 107 L CA 0.811 55.704 54.840 0.087 0.000 0.849 107 L CB -0.026 42.041 42.059 0.014 0.000 1.012 107 L HN 0.820 nan 8.230 nan 0.000 0.468 108 A N 1.481 124.308 122.820 0.011 0.000 1.927 108 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 108 A C -0.122 177.420 177.584 -0.069 0.000 1.185 108 A CA 1.824 53.849 52.037 -0.022 0.000 0.639 108 A CB -1.779 17.205 19.000 -0.027 0.000 0.820 108 A HN 0.292 nan 8.150 nan 0.000 0.451 109 P HA -0.087 nan 4.420 nan 0.000 0.228 109 P C 0.662 177.709 177.300 -0.422 0.000 1.151 109 P CA 1.090 64.006 63.100 -0.307 0.000 0.770 109 P CB -0.097 31.338 31.700 -0.441 0.000 0.786 110 H N -2.260 116.794 119.070 -0.027 0.000 2.705 110 H HA 0.218 4.773 4.556 -0.001 0.000 0.269 110 H C 1.804 177.115 175.328 -0.029 0.000 0.998 110 H CA -0.149 55.882 56.048 -0.028 0.000 1.193 110 H CB 0.338 30.078 29.762 -0.036 0.000 1.485 110 H HN 0.069 nan 8.280 nan 0.000 0.521 111 I N 1.370 121.974 120.570 0.057 0.000 2.179 111 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 111 I C 1.716 177.841 176.117 0.014 0.000 1.088 111 I CA 1.279 62.596 61.300 0.028 0.000 1.357 111 I CB -0.469 37.535 38.000 0.006 0.000 1.051 111 I HN 0.102 nan 8.210 nan 0.000 0.409 112 D N 0.997 121.399 120.400 0.002 0.000 2.144 112 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 112 D C 2.265 178.568 176.300 0.005 0.000 0.984 112 D CA 1.451 55.450 54.000 -0.002 0.000 0.834 112 D CB -0.022 40.772 40.800 -0.011 0.000 0.955 112 D HN 0.293 nan 8.370 nan 0.000 0.465 113 A N 0.595 123.425 122.820 0.016 0.000 1.902 113 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 113 A C 2.266 179.859 177.584 0.015 0.000 1.181 113 A CA 1.426 53.476 52.037 0.022 0.000 0.623 113 A CB -0.539 18.489 19.000 0.047 0.000 0.818 113 A HN 0.170 nan 8.150 nan 0.000 0.443 114 M N -1.198 118.412 119.600 0.018 0.000 2.086 114 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 114 M C 2.402 178.699 176.300 -0.005 0.000 1.067 114 M CA 1.676 56.977 55.300 0.001 0.000 1.116 114 M CB -0.391 32.208 32.600 -0.002 0.000 1.348 114 M HN 0.341 nan 8.290 nan 0.000 0.407 115 R N 0.314 120.813 120.500 -0.002 0.000 2.091 115 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 115 R C 2.399 178.696 176.300 -0.005 0.000 1.136 115 R CA 1.619 57.717 56.100 -0.004 0.000 0.959 115 R CB -0.631 29.667 30.300 -0.003 0.000 0.856 115 R HN 0.405 nan 8.270 nan 0.000 0.437 116 A N 1.544 124.362 122.820 -0.002 0.000 1.902 116 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 116 A C 1.747 179.328 177.584 -0.005 0.000 1.181 116 A CA 1.577 53.612 52.037 -0.003 0.000 0.623 116 A CB -0.454 18.546 19.000 -0.001 0.000 0.818 116 A HN 0.260 nan 8.150 nan 0.000 0.443 117 N N 0.175 118.871 118.700 -0.007 0.000 2.084 117 N HA -0.101 4.639 4.740 -0.001 0.000 0.190 117 N C 1.629 177.131 175.510 -0.014 0.000 1.030 117 N CA 1.613 54.657 53.050 -0.011 0.000 0.849 117 N CB -0.489 37.989 38.487 -0.015 0.000 1.012 117 N HN 0.568 nan 8.380 nan 0.000 0.423 118 I N 1.085 121.646 120.570 -0.015 0.000 2.179 118 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 118 I C 2.309 178.418 176.117 -0.014 0.000 1.088 118 I CA 1.075 62.365 61.300 -0.017 0.000 1.357 118 I CB -0.316 37.673 38.000 -0.017 0.000 1.051 118 I HN 0.059 nan 8.210 nan 0.000 0.409 119 A N 0.750 123.565 122.820 -0.009 0.000 1.908 119 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 119 A C 2.546 180.128 177.584 -0.005 0.000 1.181 119 A CA 2.048 54.082 52.037 -0.005 0.000 0.627 119 A CB -0.958 18.040 19.000 -0.003 0.000 0.818 119 A HN 0.441 nan 8.150 nan 0.000 0.445 120 A N 0.037 122.854 122.820 -0.005 0.000 1.883 120 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 120 A C 1.773 179.353 177.584 -0.006 0.000 1.186 120 A CA 1.954 53.988 52.037 -0.004 0.000 0.624 120 A CB -0.643 18.355 19.000 -0.005 0.000 0.822 120 A HN 0.468 nan 8.150 nan 0.000 0.444 121 D N -0.196 120.197 120.400 -0.011 0.000 2.178 121 D HA -0.047 4.592 4.640 -0.001 0.000 0.202 121 D C 1.590 177.881 176.300 -0.014 0.000 0.974 121 D CA 0.879 54.870 54.000 -0.014 0.000 0.841 121 D CB -0.180 40.606 40.800 -0.022 0.000 0.953 121 D HN 0.465 nan 8.370 nan 0.000 0.478 122 L N 0.090 121.305 121.223 -0.014 0.000 2.607 122 L HA 0.061 4.400 4.340 -0.001 0.000 0.228 122 L C 0.110 176.979 176.870 -0.002 0.000 1.123 122 L CA -0.156 54.676 54.840 -0.013 0.000 0.890 122 L CB -0.028 42.021 42.059 -0.017 0.000 1.103 122 L HN -0.113 nan 8.230 nan 0.000 0.468 123 D N 1.392 121.792 120.400 -0.000 0.000 2.697 123 D HA -0.208 4.431 4.640 -0.001 0.000 0.238 123 D C -0.564 175.740 176.300 0.007 0.000 1.152 123 D CA 0.753 54.755 54.000 0.005 0.000 0.666 123 D CB -0.895 39.909 40.800 0.008 0.000 1.037 123 D HN 0.180 nan 8.370 nan 0.000 0.423 124 L N 0.184 121.410 121.223 0.005 0.000 2.333 124 L HA 0.657 4.997 4.340 -0.001 0.000 0.269 124 L C -1.621 175.253 176.870 0.006 0.000 1.010 124 L CA -1.982 52.863 54.840 0.008 0.000 0.818 124 L CB 1.732 43.795 42.059 0.007 0.000 1.306 124 L HN -0.053 nan 8.230 nan 0.000 0.430 125 P HA 0.107 nan 4.420 nan 0.000 0.272 125 P C 0.774 178.076 177.300 0.004 0.000 1.230 125 P CA -0.341 62.762 63.100 0.006 0.000 0.788 125 P CB 0.945 32.650 31.700 0.008 0.000 0.949 126 L N 0.857 122.082 121.223 0.002 0.000 2.081 126 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 126 L C 1.955 178.826 176.870 0.001 0.000 1.080 126 L CA 1.911 56.751 54.840 0.001 0.000 0.754 126 L CB -0.956 41.103 42.059 -0.001 0.000 0.893 126 L HN 0.517 nan 8.230 nan 0.000 0.433 127 D N -0.113 120.288 120.400 0.002 0.000 2.378 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.227 127 D C 1.453 177.756 176.300 0.004 0.000 1.012 127 D CA 0.493 54.495 54.000 0.002 0.000 0.905 127 D CB -0.024 40.778 40.800 0.003 0.000 0.895 127 D HN 0.419 nan 8.370 nan 0.000 0.532 128 R N 0.151 120.655 120.500 0.006 0.000 2.509 128 R HA 0.278 4.618 4.340 -0.001 0.000 0.300 128 R C -0.497 175.806 176.300 0.005 0.000 0.985 128 R CA -0.140 55.965 56.100 0.008 0.000 1.092 128 R CB 1.594 31.903 30.300 0.015 0.000 1.237 128 R HN -0.008 nan 8.270 nan 0.000 0.546 129 V N 0.795 120.709 119.914 0.001 0.000 2.638 129 V HA 0.327 4.446 4.120 -0.001 0.000 0.306 129 V C -0.987 175.105 176.094 -0.003 0.000 1.052 129 V CA -1.059 61.240 62.300 -0.002 0.000 0.885 129 V CB 2.117 33.938 31.823 -0.004 0.000 0.999 129 V HN 0.122 nan 8.190 nan 0.000 0.424 130 N N 2.402 121.100 118.700 -0.004 0.000 2.260 130 N HA 0.767 5.506 4.740 -0.001 0.000 0.293 130 N C -1.676 173.830 175.510 -0.005 0.000 1.058 130 N CA -0.324 52.723 53.050 -0.005 0.000 0.824 130 N CB 2.309 40.794 38.487 -0.004 0.000 1.551 130 N HN 0.400 nan 8.380 nan 0.000 0.475 131 V N 2.693 122.604 119.914 -0.006 0.000 2.577 131 V HA 0.510 4.629 4.120 -0.001 0.000 0.303 131 V C -0.610 175.481 176.094 -0.006 0.000 1.042 131 V CA -0.733 61.563 62.300 -0.006 0.000 0.872 131 V CB 1.715 33.533 31.823 -0.007 0.000 0.998 131 V HN 0.595 nan 8.190 nan 0.000 0.423 132 K N 2.757 123.153 120.400 -0.006 0.000 2.318 132 K HA 0.908 5.228 4.320 -0.001 0.000 0.249 132 K C -0.669 175.926 176.600 -0.008 0.000 0.942 132 K CA -0.628 55.655 56.287 -0.006 0.000 0.808 132 K CB 2.731 35.228 32.500 -0.005 0.000 1.189 132 K HN 0.793 nan 8.250 nan 0.000 0.428 133 A N 2.417 125.232 122.820 -0.009 0.000 2.365 133 A HA 0.681 5.000 4.320 -0.001 0.000 0.318 133 A C -1.113 176.463 177.584 -0.013 0.000 1.091 133 A CA -0.748 51.282 52.037 -0.013 0.000 0.763 133 A CB 1.089 20.081 19.000 -0.013 0.000 1.248 133 A HN 0.466 nan 8.150 nan 0.000 0.442 134 K N 1.064 121.455 120.400 -0.016 0.000 2.498 134 K HA 0.548 4.868 4.320 -0.001 0.000 0.254 134 K C -0.124 176.464 176.600 -0.020 0.000 0.933 134 K CA -0.346 55.932 56.287 -0.015 0.000 0.806 134 K CB 2.028 34.521 32.500 -0.012 0.000 1.301 134 K HN 0.958 nan 8.250 nan 0.000 0.432 135 T N -1.543 112.999 114.554 -0.020 0.000 2.824 135 T HA 0.216 4.565 4.350 -0.001 0.000 0.277 135 T C 0.670 175.354 174.700 -0.028 0.000 0.975 135 T CA -0.317 61.769 62.100 -0.023 0.000 0.966 135 T CB 0.684 69.541 68.868 -0.019 0.000 1.054 135 T HN 0.411 nan 8.240 nan 0.000 0.533 136 N N 0.360 119.039 118.700 -0.037 0.000 2.320 136 N HA 0.098 4.837 4.740 -0.001 0.000 0.237 136 N C -0.292 175.193 175.510 -0.042 0.000 1.129 136 N CA -0.134 52.887 53.050 -0.049 0.000 0.854 136 N CB -0.488 37.950 38.487 -0.083 0.000 1.083 136 N HN 0.618 nan 8.380 nan 0.000 0.504 137 E N 0.795 120.978 120.200 -0.028 0.000 2.328 137 E HA -0.300 4.049 4.350 -0.001 0.000 0.233 137 E C -0.351 176.236 176.600 -0.022 0.000 1.219 137 E CA 0.662 57.048 56.400 -0.022 0.000 0.717 137 E CB -1.273 28.415 29.700 -0.020 0.000 1.210 137 E HN 0.594 nan 8.360 nan 0.000 0.381 138 K N -2.311 118.075 120.400 -0.023 0.000 3.446 138 K HA -0.216 4.103 4.320 -0.001 0.000 0.312 138 K C 0.290 176.875 176.600 -0.026 0.000 1.329 138 K CA 1.129 57.405 56.287 -0.018 0.000 0.935 138 K CB -1.336 31.159 32.500 -0.009 0.000 1.281 138 K HN 0.242 nan 8.250 nan 0.000 0.457 139 L N 0.929 122.125 121.223 -0.045 0.000 2.307 139 L HA 0.511 4.850 4.340 -0.001 0.000 0.282 139 L C 1.279 178.091 176.870 -0.096 0.000 1.051 139 L CA 0.528 55.335 54.840 -0.055 0.000 0.804 139 L CB 1.484 43.509 42.059 -0.055 0.000 1.197 139 L HN 0.372 nan 8.230 nan 0.000 0.431 140 G N 1.870 110.627 108.800 -0.072 0.000 2.698 140 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.233 140 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.233 140 G C 0.166 175.012 174.900 -0.090 0.000 1.352 140 G CA 0.562 45.601 45.100 -0.101 0.000 0.879 140 G HN 0.862 nan 8.290 nan 0.000 0.567 141 Y N -1.316 119.000 120.300 0.027 0.000 2.333 141 Y HA 0.238 4.787 4.550 -0.001 0.000 0.290 141 Y C 2.711 178.629 175.900 0.030 0.000 1.144 141 Y CA 1.563 59.680 58.100 0.029 0.000 1.228 141 Y CB -0.523 37.956 38.460 0.032 0.000 0.985 141 Y HN 0.365 nan 8.280 nan 0.000 0.542 142 L N 0.723 121.757 121.223 -0.316 0.000 2.072 142 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 142 L C 2.817 179.652 176.870 -0.057 0.000 1.079 142 L CA 1.186 55.947 54.840 -0.132 0.000 0.752 142 L CB -1.036 40.887 42.059 -0.228 0.000 0.906 142 L HN 0.485 nan 8.230 nan 0.000 0.436 143 G N -0.226 108.523 108.800 -0.085 0.000 2.432 143 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 143 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 143 G C 1.664 176.566 174.900 0.003 0.000 1.135 143 G CA 0.267 45.345 45.100 -0.036 0.000 0.767 143 G HN 0.296 nan 8.290 nan 0.000 0.550 144 R N -0.005 120.511 120.500 0.026 0.000 2.310 144 R HA 0.205 4.544 4.340 -0.001 0.000 0.202 144 R C 1.621 177.963 176.300 0.069 0.000 0.933 144 R CA 0.387 56.517 56.100 0.052 0.000 1.054 144 R CB 0.087 30.428 30.300 0.068 0.000 0.985 144 R HN 0.332 nan 8.270 nan 0.000 0.489 145 G N 1.741 110.583 108.800 0.071 0.000 2.221 145 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.265 145 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.265 145 G C 0.394 175.362 174.900 0.113 0.000 1.041 145 G CA 0.495 45.648 45.100 0.088 0.000 0.807 145 G HN 0.462 nan 8.290 nan 0.000 0.502 146 E N -0.697 119.587 120.200 0.139 0.000 2.371 146 E HA 0.363 4.712 4.350 -0.001 0.000 0.194 146 E C 1.497 178.183 176.600 0.142 0.000 1.012 146 E CA 0.596 57.079 56.400 0.139 0.000 0.860 146 E CB 0.350 30.146 29.700 0.160 0.000 0.811 146 E HN 0.773 nan 8.360 nan 0.000 0.502 147 G N 0.147 109.053 108.800 0.177 0.000 2.608 147 G HA2 0.568 4.527 3.960 -0.001 0.000 0.291 147 G HA3 0.568 4.527 3.960 -0.001 0.000 0.291 147 G C -1.571 173.410 174.900 0.134 0.000 1.425 147 G CA -0.829 44.367 45.100 0.160 0.000 0.787 147 G HN -0.026 nan 8.290 nan 0.000 0.484 148 I N 0.302 120.932 120.570 0.100 0.000 2.545 148 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 148 I C -0.377 175.761 176.117 0.035 0.000 1.040 148 I CA -0.668 60.662 61.300 0.049 0.000 1.068 148 I CB 2.487 40.490 38.000 0.005 0.000 1.251 148 I HN 0.617 nan 8.210 nan 0.000 0.424 149 E N 4.502 124.708 120.200 0.009 0.000 2.221 149 E HA 0.820 5.169 4.350 -0.001 0.000 0.268 149 E C -1.519 175.041 176.600 -0.067 0.000 0.933 149 E CA -0.700 55.669 56.400 -0.052 0.000 0.809 149 E CB 2.276 31.986 29.700 0.017 0.000 1.190 149 E HN 0.716 nan 8.360 nan 0.000 0.406 150 A N 3.133 125.878 122.820 -0.124 0.000 2.435 150 A HA 0.513 4.832 4.320 -0.001 0.000 0.304 150 A C -1.247 176.310 177.584 -0.045 0.000 1.064 150 A CA -0.657 51.340 52.037 -0.065 0.000 0.727 150 A CB 1.782 20.748 19.000 -0.056 0.000 1.284 150 A HN 0.657 nan 8.150 nan 0.000 0.415 151 Q N -0.288 119.523 119.800 0.019 0.000 2.394 151 Q HA 0.753 5.092 4.340 -0.001 0.000 0.273 151 Q C -0.686 175.339 176.000 0.042 0.000 1.089 151 Q CA -0.754 55.090 55.803 0.068 0.000 0.812 151 Q CB 2.619 31.410 28.738 0.087 0.000 1.353 151 Q HN 1.131 nan 8.270 nan 0.000 0.438 152 A N 0.744 123.595 122.820 0.051 0.000 2.572 152 A HA 0.939 5.259 4.320 -0.001 0.000 0.295 152 A C -1.765 175.837 177.584 0.029 0.000 1.072 152 A CA -0.442 51.613 52.037 0.030 0.000 0.691 152 A CB 1.832 20.846 19.000 0.022 0.000 1.291 152 A HN 0.689 nan 8.150 nan 0.000 0.404 153 A N -0.037 122.792 122.820 0.015 0.000 2.449 153 A HA 0.961 5.280 4.320 -0.001 0.000 0.302 153 A C -0.399 177.186 177.584 0.002 0.000 1.048 153 A CA 0.035 52.078 52.037 0.010 0.000 0.708 153 A CB 1.479 20.484 19.000 0.008 0.000 1.274 153 A HN 2.548 nan 8.150 nan 0.000 0.410 154 A N 0.967 123.786 122.820 -0.003 0.000 2.449 154 A HA 0.741 5.061 4.320 -0.001 0.000 0.302 154 A C -1.514 176.071 177.584 0.003 0.000 1.048 154 A CA -0.424 51.609 52.037 -0.006 0.000 0.708 154 A CB 1.364 20.348 19.000 -0.025 0.000 1.274 154 A HN 1.759 nan 8.150 nan 0.000 0.410 155 L N 2.972 124.209 121.223 0.022 0.000 2.322 155 L HA 0.824 5.163 4.340 -0.001 0.000 0.281 155 L C -0.324 176.606 176.870 0.099 0.000 1.014 155 L CA -0.354 54.524 54.840 0.063 0.000 0.815 155 L CB 1.839 43.936 42.059 0.063 0.000 1.247 155 L HN 1.044 nan 8.230 nan 0.000 0.421 156 V N 2.879 122.869 119.914 0.127 0.000 3.126 156 V HA 0.877 4.996 4.120 -0.001 0.000 0.314 156 V C -1.340 174.888 176.094 0.224 0.000 1.138 156 V CA -0.819 61.566 62.300 0.142 0.000 1.034 156 V CB 1.859 33.702 31.823 0.033 0.000 1.075 156 V HN 0.686 nan 8.190 nan 0.000 0.442 157 V N 1.358 121.379 119.914 0.177 0.000 2.808 157 V HA 0.664 4.783 4.120 -0.001 0.000 0.308 157 V C -0.056 176.093 176.094 0.091 0.000 1.099 157 V CA -0.545 61.744 62.300 -0.019 0.000 0.920 157 V CB 1.823 33.377 31.823 -0.448 0.000 1.014 157 V HN 1.281 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.518 120.500 0.030 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 158 R CA 0.000 55.931 56.100 -0.282 0.000 0.921 158 R CB 0.000 30.031 30.300 -0.448 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535