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 2pgz_1_C DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSXMYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ER 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.327 176.300 0.044 0.000 2.045 -4 D CA 0.000 54.015 54.000 0.025 0.000 0.868 -4 D CB 0.000 40.812 40.800 0.019 0.000 0.688 -3 D N 1.413 121.846 120.400 0.055 0.000 2.178 -3 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 -3 D C 1.395 177.798 176.300 0.173 0.000 0.974 -3 D CA 1.169 55.236 54.000 0.113 0.000 0.841 -3 D CB 0.183 41.040 40.800 0.094 0.000 0.953 -3 D HN 0.060 nan 8.370 nan 0.000 0.478 -2 D N 0.066 120.504 120.400 0.065 0.000 2.117 -2 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 -2 D C 1.952 178.303 176.300 0.085 0.000 0.987 -2 D CA 0.864 54.885 54.000 0.036 0.000 0.829 -2 D CB 0.039 40.837 40.800 -0.003 0.000 0.961 -2 D HN 0.347 nan 8.370 nan 0.000 0.460 -1 K N 0.230 120.668 120.400 0.064 0.000 2.097 -1 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 -1 K C 2.139 178.772 176.600 0.054 0.000 1.050 -1 K CA 0.241 56.558 56.287 0.051 0.000 0.938 -1 K CB -0.124 32.395 32.500 0.032 0.000 0.718 -1 K HN 0.031 nan 8.250 nan 0.000 0.442 0 L N 1.046 122.308 121.223 0.065 0.000 2.042 0 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 0 L C 1.927 178.794 176.870 -0.004 0.000 1.076 0 L CA 1.932 56.786 54.840 0.023 0.000 0.749 0 L CB -0.447 41.621 42.059 0.014 0.000 0.893 0 L HN 0.172 nan 8.230 nan 0.000 0.432 1 H N -1.374 117.689 119.070 -0.012 0.000 2.389 1 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 1 H C 2.501 177.822 175.328 -0.012 0.000 1.081 1 H CA 1.591 57.631 56.048 -0.013 0.000 1.345 1 H CB -0.217 29.538 29.762 -0.011 0.000 1.393 1 H HN 0.566 nan 8.280 nan 0.000 0.520 2 S N 0.174 115.940 115.700 0.110 0.000 2.368 2 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 2 S C 1.980 176.589 174.600 0.015 0.000 1.029 2 S CA 1.098 59.332 58.200 0.057 0.000 0.988 2 S CB -0.159 63.070 63.200 0.049 0.000 0.838 2 S HN 0.462 nan 8.310 nan 0.000 0.462 3 Q N 1.071 120.873 119.800 0.003 0.000 2.096 3 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 3 Q C 2.654 178.622 176.000 -0.054 0.000 0.982 3 Q CA 1.591 57.377 55.803 -0.027 0.000 0.850 3 Q CB -0.592 28.131 28.738 -0.025 0.000 0.901 3 Q HN 0.797 nan 8.270 nan 0.000 0.422 4 A N 1.469 124.252 122.820 -0.060 0.000 1.902 4 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 4 A C 1.773 179.320 177.584 -0.061 0.000 1.181 4 A CA 1.569 53.557 52.037 -0.083 0.000 0.623 4 A CB -0.523 18.392 19.000 -0.141 0.000 0.818 4 A HN 0.315 nan 8.150 nan 0.000 0.443 5 N N -0.239 118.446 118.700 -0.024 0.000 2.120 5 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 5 N C 1.585 177.067 175.510 -0.048 0.000 1.024 5 N CA 1.483 54.543 53.050 0.016 0.000 0.852 5 N CB -0.530 37.992 38.487 0.060 0.000 1.003 5 N HN 0.409 nan 8.380 nan 0.000 0.424 6 L N 1.088 122.243 121.223 -0.114 0.000 2.027 6 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 6 L C 2.141 178.819 176.870 -0.321 0.000 1.074 6 L CA 1.375 56.065 54.840 -0.250 0.000 0.745 6 L CB -0.571 41.380 42.059 -0.181 0.000 0.898 6 L HN 0.100 nan 8.230 nan 0.000 0.433 7 M N -1.096 118.382 119.600 -0.203 0.000 2.159 7 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 7 M C 2.430 178.609 176.300 -0.201 0.000 1.063 7 M CA 1.803 56.989 55.300 -0.190 0.000 1.110 7 M CB -0.418 32.112 32.600 -0.116 0.000 1.374 7 M HN 0.239 nan 8.290 nan 0.000 0.411 8 R N 0.753 121.167 120.500 -0.145 0.000 2.066 8 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 8 R C 2.150 178.365 176.300 -0.142 0.000 1.131 8 R CA 1.330 57.381 56.100 -0.081 0.000 0.955 8 R CB -0.360 29.946 30.300 0.010 0.000 0.851 8 R HN 0.252 nan 8.270 nan 0.000 0.432 9 L N 1.564 122.597 121.223 -0.317 0.000 1.989 9 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 9 L C 1.782 178.121 176.870 -0.886 0.000 1.071 9 L CA 1.967 56.286 54.840 -0.868 0.000 0.749 9 L CB -0.397 40.883 42.059 -1.299 0.000 0.890 9 L HN 0.115 nan 8.230 nan 0.000 0.431 10 K N -0.569 119.293 120.400 -0.896 0.000 2.057 10 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 10 K C 2.183 178.376 176.600 -0.679 0.000 1.049 10 K CA 1.638 57.305 56.287 -1.033 0.000 0.931 10 K CB -0.360 31.695 32.500 -0.742 0.000 0.714 10 K HN 0.617 nan 8.250 nan 0.000 0.440 11 S N 1.364 116.853 115.700 -0.353 0.000 2.383 11 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 11 S C 1.536 176.051 174.600 -0.141 0.000 1.026 11 S CA 1.357 59.460 58.200 -0.162 0.000 0.981 11 S CB -0.270 62.877 63.200 -0.087 0.000 0.818 11 S HN 0.131 nan 8.310 nan 0.000 0.472 12 D N 1.902 122.196 120.400 -0.176 0.000 2.123 12 D HA -0.004 4.636 4.640 -0.000 0.000 0.196 12 D C 1.981 178.213 176.300 -0.113 0.000 0.992 12 D CA 1.089 55.033 54.000 -0.093 0.000 0.833 12 D CB -0.391 40.398 40.800 -0.019 0.000 0.954 12 D HN 0.391 nan 8.370 nan 0.000 0.455 13 L N -0.932 120.115 121.223 -0.293 0.000 2.072 13 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 13 L C 2.236 179.129 176.870 0.039 0.000 1.079 13 L CA 0.877 55.584 54.840 -0.221 0.000 0.752 13 L CB -0.236 41.532 42.059 -0.484 0.000 0.906 13 L HN 0.038 nan 8.230 nan 0.000 0.436 14 F N -0.533 119.418 119.950 0.001 0.000 2.289 14 F HA 0.040 4.567 4.527 -0.000 0.000 0.280 14 F C 1.458 177.273 175.800 0.025 0.000 1.045 14 F CA -0.059 57.959 58.000 0.029 0.000 1.236 14 F CB -0.131 38.877 39.000 0.014 0.000 1.116 14 F HN -0.065 nan 8.300 nan 0.000 0.550 15 N N 0.593 119.421 118.700 0.214 0.000 2.482 15 N HA 0.167 4.907 4.740 -0.000 0.000 0.220 15 N C -0.318 175.238 175.510 0.078 0.000 1.255 15 N CA 0.108 53.230 53.050 0.120 0.000 0.850 15 N CB 0.230 38.766 38.487 0.082 0.000 1.127 15 N HN 0.187 nan 8.380 nan 0.000 0.475 16 R N -1.397 119.157 120.500 0.089 0.000 2.888 16 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 16 R C -1.062 175.289 176.300 0.086 0.000 0.981 16 R CA -0.529 55.611 56.100 0.066 0.000 0.841 16 R CB 0.777 31.100 30.300 0.039 0.000 1.405 16 R HN 0.144 nan 8.270 nan 0.000 0.472 20 Y N 5.561 125.894 120.300 0.054 0.000 2.605 20 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 20 Y C -1.487 174.399 175.900 -0.023 0.000 1.111 20 Y CA -0.356 57.745 58.100 0.002 0.000 1.422 20 Y CB 0.958 39.422 38.460 0.007 0.000 1.193 20 Y HN 0.228 nan 8.280 nan 0.000 0.526 21 P HA 0.277 nan 4.420 nan 0.000 0.254 21 P C 0.087 177.017 177.300 -0.617 0.000 1.494 21 P CA 0.664 63.518 63.100 -0.410 0.000 0.961 21 P CB 0.031 31.587 31.700 -0.241 0.000 1.493 22 G N 1.843 109.785 108.800 -1.430 0.000 2.781 22 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.683 22 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.683 22 G C -3.114 171.130 174.900 -1.094 0.000 1.390 22 G CA -0.831 43.422 45.100 -1.411 0.000 0.850 22 G HN 0.176 nan 8.290 nan 0.000 0.557 23 P HA 0.507 nan 4.420 nan 0.000 0.274 23 P C 0.259 177.428 177.300 -0.218 0.000 1.246 23 P CA 0.666 63.494 63.100 -0.453 0.000 0.795 23 P CB 1.423 32.837 31.700 -0.476 0.000 1.006 24 T N -3.161 111.333 114.554 -0.099 0.000 2.787 24 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 24 T C 1.008 175.714 174.700 0.012 0.000 1.221 24 T CA -0.869 61.230 62.100 -0.002 0.000 1.006 24 T CB 1.287 70.140 68.868 -0.025 0.000 1.328 24 T HN 0.201 nan 8.240 nan 0.000 0.509 25 K N 0.086 120.500 120.400 0.023 0.000 2.152 25 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 25 K C 1.096 177.675 176.600 -0.035 0.000 1.048 25 K CA 1.684 57.966 56.287 -0.008 0.000 0.933 25 K CB -0.136 32.328 32.500 -0.059 0.000 0.721 25 K HN 0.536 nan 8.250 nan 0.000 0.447 26 D N 0.304 120.686 120.400 -0.030 0.000 2.333 26 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 26 D C 0.063 176.354 176.300 -0.015 0.000 0.984 26 D CA 0.899 54.882 54.000 -0.028 0.000 0.873 26 D CB 0.246 41.031 40.800 -0.026 0.000 0.935 26 D HN 0.090 nan 8.370 nan 0.000 0.521 27 D N 0.430 120.822 120.400 -0.014 0.000 2.656 27 D HA 0.155 4.795 4.640 -0.000 0.000 0.303 27 D C -2.676 173.617 176.300 -0.011 0.000 1.199 27 D CA -1.828 52.171 54.000 -0.002 0.000 0.797 27 D CB 1.203 42.007 40.800 0.008 0.000 1.170 27 D HN -0.090 nan 8.370 nan 0.000 0.509 28 P HA 0.342 nan 4.420 nan 0.000 0.276 28 P C -0.850 176.444 177.300 -0.010 0.000 1.244 28 P CA -0.812 62.284 63.100 -0.007 0.000 0.801 28 P CB 1.585 33.303 31.700 0.031 0.000 1.006 29 L N 1.072 122.279 121.223 -0.027 0.000 2.386 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 29 L C -0.598 176.293 176.870 0.036 0.000 0.993 29 L CA -0.094 54.742 54.840 -0.008 0.000 0.819 29 L CB 1.993 44.004 42.059 -0.079 0.000 1.294 29 L HN 0.255 nan 8.230 nan 0.000 0.414 30 T N 3.917 118.514 114.554 0.073 0.000 2.749 30 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 30 T C -0.594 174.192 174.700 0.144 0.000 0.970 30 T CA -0.323 61.831 62.100 0.089 0.000 0.980 30 T CB 1.094 70.004 68.868 0.071 0.000 0.924 30 T HN 0.336 nan 8.240 nan 0.000 0.456 31 V N 4.172 124.170 119.914 0.141 0.000 2.394 31 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 31 V C 0.566 176.739 176.094 0.132 0.000 1.031 31 V CA -0.698 61.715 62.300 0.190 0.000 0.881 31 V CB 1.626 33.540 31.823 0.152 0.000 0.982 31 V HN 0.904 nan 8.190 nan 0.000 0.451 32 T N 7.046 121.681 114.554 0.134 0.000 2.771 32 T HA 0.634 4.984 4.350 -0.000 0.000 0.291 32 T C -0.282 174.433 174.700 0.024 0.000 0.954 32 T CA -0.141 61.997 62.100 0.064 0.000 1.045 32 T CB 0.491 69.384 68.868 0.043 0.000 0.917 32 T HN 0.346 nan 8.240 nan 0.000 0.484 33 L N 2.354 123.558 121.223 -0.032 0.000 2.342 33 L HA 0.867 5.207 4.340 -0.000 0.000 0.271 33 L C 0.492 177.238 176.870 -0.206 0.000 1.008 33 L CA -0.887 53.857 54.840 -0.161 0.000 0.818 33 L CB 2.138 44.095 42.059 -0.169 0.000 1.296 33 L HN 0.780 nan 8.230 nan 0.000 0.427 34 G N 1.313 109.879 108.800 -0.391 0.000 2.746 34 G HA2 0.666 4.626 3.960 -0.000 0.000 0.297 34 G HA3 0.666 4.626 3.960 -0.000 0.000 0.297 34 G C -1.778 172.815 174.900 -0.512 0.000 1.426 34 G CA -0.338 44.590 45.100 -0.285 0.000 0.989 34 G HN 0.224 nan 8.290 nan 0.000 0.520 35 F N 0.484 120.346 119.950 -0.146 0.000 2.480 35 F HA 0.607 5.134 4.527 0.000 0.000 0.329 35 F C 0.568 176.323 175.800 -0.075 0.000 1.091 35 F CA -0.605 57.296 58.000 -0.164 0.000 0.972 35 F CB 3.012 41.817 39.000 -0.325 0.000 1.150 35 F HN 0.232 nan 8.300 nan 0.000 0.467 36 T N 4.474 119.107 114.554 0.133 0.000 2.842 36 T HA 0.340 4.690 4.350 -0.000 0.000 0.308 36 T C -0.891 173.822 174.700 0.023 0.000 1.041 36 T CA -0.397 61.733 62.100 0.050 0.000 0.964 36 T CB 0.605 69.484 68.868 0.018 0.000 0.972 36 T HN 0.321 nan 8.240 nan 0.000 0.460 37 L N 3.952 125.219 121.223 0.073 0.000 2.281 37 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 37 L C 1.206 178.166 176.870 0.149 0.000 1.074 37 L CA 0.348 55.272 54.840 0.139 0.000 0.817 37 L CB 1.031 43.179 42.059 0.148 0.000 1.168 37 L HN 0.670 nan 8.230 nan 0.000 0.434 38 Q N 1.996 121.794 119.800 -0.003 0.000 2.324 38 Q HA 0.135 4.475 4.340 -0.000 0.000 0.207 38 Q C -0.589 175.236 176.000 -0.292 0.000 0.928 38 Q CA 0.411 56.120 55.803 -0.156 0.000 0.890 38 Q CB 0.644 29.198 28.738 -0.306 0.000 1.001 38 Q HN 0.785 nan 8.270 nan 0.000 0.517 39 D N -0.984 119.344 120.400 -0.121 0.000 2.769 39 D HA 0.268 4.908 4.640 -0.000 0.000 0.219 39 D C -1.552 174.825 176.300 0.129 0.000 1.245 39 D CA -0.426 53.479 54.000 -0.159 0.000 0.801 39 D CB 1.470 42.199 40.800 -0.119 0.000 1.598 39 D HN 0.092 nan 8.370 nan 0.000 0.485 40 I N 3.762 124.487 120.570 0.259 0.000 2.291 40 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 40 I C 1.337 177.600 176.117 0.244 0.000 1.050 40 I CA -0.512 60.885 61.300 0.161 0.000 1.245 40 I CB 1.499 39.494 38.000 -0.009 0.000 1.405 40 I HN 0.272 nan 8.210 nan 0.000 0.478 41 V N 5.187 125.192 119.914 0.153 0.000 2.446 41 V HA 0.009 4.129 4.120 -0.000 0.000 0.244 41 V C 0.777 177.009 176.094 0.230 0.000 1.039 41 V CA 1.191 63.587 62.300 0.160 0.000 1.045 41 V CB -0.313 31.556 31.823 0.077 0.000 0.681 41 V HN 0.682 nan 8.190 nan 0.000 0.459 42 K N -0.282 120.224 120.400 0.177 0.000 2.525 42 K HA 0.663 4.983 4.320 -0.000 0.000 0.254 42 K C -1.624 175.009 176.600 0.056 0.000 0.934 42 K CA -0.342 56.050 56.287 0.175 0.000 0.802 42 K CB 2.210 34.768 32.500 0.097 0.000 1.295 42 K HN 0.157 nan 8.250 nan 0.000 0.433 43 A N 3.014 125.888 122.820 0.090 0.000 2.319 43 A HA 0.346 4.666 4.320 -0.000 0.000 0.310 43 A C -1.487 176.126 177.584 0.050 0.000 1.152 43 A CA -0.600 51.428 52.037 -0.014 0.000 0.783 43 A CB 1.166 20.106 19.000 -0.100 0.000 1.184 43 A HN 0.673 nan 8.150 nan 0.000 0.474 44 D N 2.543 122.944 120.400 0.002 0.000 2.427 44 D HA 0.262 4.902 4.640 -0.000 0.000 0.226 44 D C 1.187 177.485 176.300 -0.004 0.000 1.076 44 D CA 0.277 54.283 54.000 0.010 0.000 0.849 44 D CB 1.337 42.136 40.800 -0.003 0.000 1.052 44 D HN 0.426 nan 8.370 nan 0.000 0.515 45 S N 1.454 117.161 115.700 0.013 0.000 2.561 45 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 45 S C 1.711 176.309 174.600 -0.003 0.000 0.977 45 S CA 0.737 58.938 58.200 0.002 0.000 0.926 45 S CB -0.098 63.110 63.200 0.013 0.000 0.769 45 S HN 0.338 nan 8.310 nan 0.000 0.533 46 S N 1.670 117.370 115.700 0.000 0.000 2.446 46 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 46 S C 1.701 176.296 174.600 -0.009 0.000 1.016 46 S CA 0.951 59.150 58.200 -0.002 0.000 0.943 46 S CB -0.770 62.431 63.200 0.003 0.000 0.786 46 S HN 0.748 nan 8.310 nan 0.000 0.508 47 T N -2.427 112.117 114.554 -0.016 0.000 3.004 47 T HA 0.294 4.644 4.350 -0.000 0.000 0.266 47 T C 0.079 174.755 174.700 -0.040 0.000 0.986 47 T CA -0.189 61.897 62.100 -0.023 0.000 0.902 47 T CB -0.433 68.422 68.868 -0.022 0.000 1.118 47 T HN 0.221 nan 8.240 nan 0.000 0.522 48 N N 2.295 120.967 118.700 -0.048 0.000 2.696 48 N HA -0.130 4.610 4.740 -0.000 0.000 0.256 48 N C -0.954 174.480 175.510 -0.127 0.000 1.031 48 N CA 0.871 53.876 53.050 -0.076 0.000 0.730 48 N CB -1.226 37.224 38.487 -0.062 0.000 0.894 48 N HN 0.765 nan 8.380 nan 0.000 0.544 49 E N -0.693 119.428 120.200 -0.133 0.000 2.248 49 E HA 0.658 5.008 4.350 -0.000 0.000 0.267 49 E C -0.589 175.879 176.600 -0.220 0.000 0.877 49 E CA -0.872 55.414 56.400 -0.190 0.000 0.759 49 E CB 2.343 31.985 29.700 -0.098 0.000 1.182 49 E HN -0.036 nan 8.360 nan 0.000 0.418 50 V N 2.330 122.014 119.914 -0.382 0.000 2.735 50 V HA 0.298 4.418 4.120 -0.000 0.000 0.310 50 V C -1.089 174.958 176.094 -0.078 0.000 1.061 50 V CA -0.925 61.205 62.300 -0.283 0.000 0.913 50 V CB 2.180 33.758 31.823 -0.408 0.000 1.005 50 V HN 0.635 nan 8.190 nan 0.000 0.428 51 D N 4.226 124.635 120.400 0.016 0.000 2.303 51 D HA 0.624 5.264 4.640 -0.000 0.000 0.236 51 D C -0.556 175.817 176.300 0.123 0.000 1.068 51 D CA -0.048 54.014 54.000 0.104 0.000 0.830 51 D CB 1.694 42.531 40.800 0.063 0.000 1.109 51 D HN 0.279 nan 8.370 nan 0.000 0.496 52 L N 1.115 122.454 121.223 0.193 0.000 2.330 52 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 52 L C -0.397 176.532 176.870 0.099 0.000 1.013 52 L CA -1.257 53.694 54.840 0.185 0.000 0.816 52 L CB 1.959 44.195 42.059 0.295 0.000 1.287 52 L HN -0.023 nan 8.230 nan 0.000 0.435 53 V N 2.259 122.205 119.914 0.053 0.000 2.487 53 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 53 V C -1.075 174.993 176.094 -0.043 0.000 1.028 53 V CA -0.528 61.716 62.300 -0.093 0.000 0.860 53 V CB 1.378 33.150 31.823 -0.085 0.000 0.991 53 V HN 0.677 nan 8.190 nan 0.000 0.427 54 Y N 2.621 122.924 120.300 0.006 0.000 2.625 54 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 54 Y C -1.514 174.444 175.900 0.097 0.000 1.123 54 Y CA -2.078 56.002 58.100 -0.033 0.000 1.046 54 Y CB 1.236 39.734 38.460 0.063 0.000 1.299 54 Y HN 0.500 nan 8.280 nan 0.000 0.464 55 Y N 0.839 121.267 120.300 0.213 0.000 2.330 55 Y HA 0.375 4.925 4.550 0.000 0.000 0.336 55 Y C 0.028 175.982 175.900 0.091 0.000 1.036 55 Y CA -1.024 57.119 58.100 0.073 0.000 1.125 55 Y CB 1.833 40.288 38.460 -0.008 0.000 1.194 55 Y HN 0.660 nan 8.280 nan 0.000 0.469 56 E N 4.408 124.682 120.200 0.123 0.000 2.063 56 E HA 0.080 4.430 4.350 -0.000 0.000 0.265 56 E C -0.975 175.446 176.600 -0.299 0.000 0.919 56 E CA -0.581 55.659 56.400 -0.267 0.000 0.756 56 E CB 0.867 30.436 29.700 -0.218 0.000 1.120 56 E HN 0.649 nan 8.360 nan 0.000 0.414 57 Q N 3.817 123.433 119.800 -0.306 0.000 2.288 57 Q HA 0.107 4.447 4.340 -0.000 0.000 0.258 57 Q C -0.918 174.981 176.000 -0.169 0.000 0.957 57 Q CA 0.010 55.697 55.803 -0.193 0.000 0.919 57 Q CB 0.841 29.501 28.738 -0.129 0.000 1.185 57 Q HN 0.543 nan 8.270 nan 0.000 0.408 58 Q N 3.483 123.264 119.800 -0.031 0.000 2.353 58 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 58 Q C -1.142 174.992 176.000 0.224 0.000 1.045 58 Q CA -0.632 55.260 55.803 0.149 0.000 0.811 58 Q CB 2.479 31.423 28.738 0.344 0.000 1.305 58 Q HN 0.484 nan 8.270 nan 0.000 0.447 59 R N 1.680 122.333 120.500 0.257 0.000 2.604 59 R HA 0.610 4.950 4.340 -0.000 0.000 0.281 59 R C -1.647 174.854 176.300 0.335 0.000 1.020 59 R CA -0.596 55.576 56.100 0.119 0.000 0.899 59 R CB 1.703 31.998 30.300 -0.009 0.000 1.205 59 R HN 0.750 nan 8.270 nan 0.000 0.450 60 W N 0.989 122.309 121.300 0.033 0.000 2.988 60 W HA 0.599 5.259 4.660 -0.000 0.000 0.355 60 W C -1.871 174.644 176.519 -0.007 0.000 1.233 60 W CA -1.047 56.320 57.345 0.036 0.000 1.176 60 W CB 1.069 30.598 29.460 0.115 0.000 1.477 60 W HN 0.328 nan 8.180 nan 0.000 0.582 61 K N 1.779 122.256 120.400 0.129 0.000 2.513 61 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 61 K C -1.968 174.638 176.600 0.011 0.000 0.939 61 K CA -0.628 55.636 56.287 -0.038 0.000 0.793 61 K CB 1.619 34.083 32.500 -0.060 0.000 1.241 61 K HN 0.735 nan 8.250 nan 0.000 0.431 62 L N 4.118 125.307 121.223 -0.056 0.000 2.356 62 L HA 0.339 4.679 4.340 -0.000 0.000 0.277 62 L C 0.789 177.611 176.870 -0.081 0.000 0.996 62 L CA -1.074 53.693 54.840 -0.122 0.000 0.822 62 L CB 1.705 43.621 42.059 -0.238 0.000 1.256 62 L HN 0.714 nan 8.230 nan 0.000 0.413 63 N N 0.852 119.514 118.700 -0.063 0.000 2.137 63 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 63 N C 1.763 177.283 175.510 0.016 0.000 1.017 63 N CA 1.733 54.773 53.050 -0.018 0.000 0.859 63 N CB -0.033 38.455 38.487 0.000 0.000 1.002 63 N HN 0.733 nan 8.380 nan 0.000 0.428 64 S N -0.149 115.556 115.700 0.009 0.000 2.507 64 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 64 S C 1.630 176.300 174.600 0.117 0.000 0.988 64 S CA 0.448 58.690 58.200 0.070 0.000 0.944 64 S CB -0.246 63.005 63.200 0.086 0.000 0.762 64 S HN 0.260 nan 8.310 nan 0.000 0.526 65 L N 0.361 121.646 121.223 0.103 0.000 2.667 65 L HA 0.394 4.734 4.340 -0.000 0.000 0.232 65 L C 0.382 177.410 176.870 0.263 0.000 1.138 65 L CA -0.168 54.791 54.840 0.200 0.000 0.921 65 L CB -0.159 41.998 42.059 0.163 0.000 1.180 65 L HN 0.268 nan 8.230 nan 0.000 0.487 66 M N 0.223 119.918 119.600 0.159 0.000 2.250 66 M HA 0.260 4.740 4.480 -0.000 0.000 0.344 66 M C -0.716 175.762 176.300 0.296 0.000 1.150 66 M CA -0.014 55.341 55.300 0.093 0.000 1.147 66 M CB 0.798 33.402 32.600 0.007 0.000 1.498 66 M HN 0.113 nan 8.290 nan 0.000 0.461 67 W N 0.839 122.182 121.300 0.072 0.000 3.075 67 W HA 0.538 5.198 4.660 0.000 0.000 0.334 67 W C -1.754 174.860 176.519 0.158 0.000 1.243 67 W CA -1.000 56.405 57.345 0.101 0.000 1.170 67 W CB 0.550 30.000 29.460 -0.017 0.000 1.452 67 W HN 0.411 nan 8.180 nan 0.000 0.572 68 D N 2.326 122.953 120.400 0.378 0.000 2.347 68 D HA 0.321 4.961 4.640 -0.000 0.000 0.235 68 D C -1.488 175.043 176.300 0.386 0.000 1.149 68 D CA -2.483 51.649 54.000 0.219 0.000 0.850 68 D CB 1.879 42.785 40.800 0.176 0.000 1.061 68 D HN 0.060 nan 8.370 nan 0.000 0.487 69 P HA -0.121 nan 4.420 nan 0.000 0.218 69 P C 0.947 178.377 177.300 0.216 0.000 1.146 69 P CA 0.799 64.055 63.100 0.259 0.000 0.813 69 P CB 0.277 31.932 31.700 -0.074 0.000 0.778 70 N N -0.535 118.231 118.700 0.111 0.000 2.289 70 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 70 N C 1.287 176.817 175.510 0.032 0.000 1.016 70 N CA 0.939 54.024 53.050 0.057 0.000 0.872 70 N CB -0.267 38.233 38.487 0.022 0.000 0.973 70 N HN 0.284 nan 8.380 nan 0.000 0.433 71 E N -0.264 119.961 120.200 0.042 0.000 2.435 71 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 71 E C -0.034 176.292 176.600 -0.457 0.000 1.029 71 E CA 0.403 56.682 56.400 -0.201 0.000 0.865 71 E CB 0.110 29.655 29.700 -0.259 0.000 0.833 71 E HN 0.482 nan 8.360 nan 0.000 0.510 72 Y N -0.343 119.993 120.300 0.060 0.000 2.629 72 Y HA 0.335 4.885 4.550 0.000 0.000 0.282 72 Y C 1.069 176.984 175.900 0.024 0.000 0.994 72 Y CA -0.232 57.874 58.100 0.009 0.000 1.126 72 Y CB 1.046 39.469 38.460 -0.062 0.000 1.187 72 Y HN 0.017 nan 8.280 nan 0.000 0.600 73 G N 1.273 110.135 108.800 0.104 0.000 2.249 73 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.273 73 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.273 73 G C 0.419 175.376 174.900 0.095 0.000 1.036 73 G CA 0.570 45.719 45.100 0.081 0.000 0.824 73 G HN 0.592 nan 8.290 nan 0.000 0.504 74 N N -2.018 116.752 118.700 0.116 0.000 2.741 74 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 74 N C 0.634 176.226 175.510 0.136 0.000 1.112 74 N CA 1.466 54.576 53.050 0.099 0.000 0.750 74 N CB -1.379 37.135 38.487 0.045 0.000 1.119 74 N HN 0.793 nan 8.380 nan 0.000 0.561 75 I N 1.005 121.704 120.570 0.216 0.000 2.598 75 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 75 I C 1.820 178.202 176.117 0.441 0.000 1.140 75 I CA 0.799 62.260 61.300 0.269 0.000 1.420 75 I CB 0.626 38.746 38.000 0.200 0.000 1.387 75 I HN 0.212 nan 8.210 nan 0.000 0.553 76 T N 0.049 114.808 114.554 0.342 0.000 2.971 76 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 76 T C -0.150 174.819 174.700 0.450 0.000 1.022 76 T CA -0.171 62.103 62.100 0.289 0.000 0.980 76 T CB -0.023 68.919 68.868 0.123 0.000 1.044 76 T HN 0.710 nan 8.240 nan 0.000 0.501 77 D N 0.677 121.370 120.400 0.489 0.000 2.653 77 D HA 0.545 5.185 4.640 -0.000 0.000 0.258 77 D C -0.995 175.542 176.300 0.395 0.000 1.252 77 D CA -1.136 53.115 54.000 0.418 0.000 0.777 77 D CB 0.644 41.532 40.800 0.148 0.000 1.339 77 D HN 0.300 nan 8.370 nan 0.000 0.422 78 F N -2.445 117.606 119.950 0.167 0.000 2.668 78 F HA 0.827 5.355 4.527 0.000 0.000 0.309 78 F C -1.118 174.714 175.800 0.053 0.000 1.117 78 F CA -1.261 56.771 58.000 0.054 0.000 0.951 78 F CB 1.433 40.401 39.000 -0.054 0.000 1.323 78 F HN 0.205 nan 8.300 nan 0.000 0.451 79 R N 0.816 121.452 120.500 0.228 0.000 2.474 79 R HA 0.776 5.116 4.340 -0.000 0.000 0.295 79 R C -0.796 175.664 176.300 0.266 0.000 0.980 79 R CA -0.550 55.628 56.100 0.130 0.000 0.934 79 R CB 1.803 32.159 30.300 0.094 0.000 1.101 79 R HN 0.917 nan 8.270 nan 0.000 0.469 80 T N 0.021 114.685 114.554 0.184 0.000 2.853 80 T HA 0.259 4.609 4.350 -0.000 0.000 0.311 80 T C -0.941 173.809 174.700 0.084 0.000 1.307 80 T CA -0.585 61.649 62.100 0.223 0.000 1.019 80 T CB 1.286 70.438 68.868 0.473 0.000 1.264 80 T HN 0.499 nan 8.240 nan 0.000 0.497 81 S N 1.754 117.484 115.700 0.051 0.000 2.563 81 S HA 0.284 4.754 4.470 -0.000 0.000 0.294 81 S C 1.685 176.232 174.600 -0.088 0.000 1.279 81 S CA 0.308 58.500 58.200 -0.012 0.000 1.069 81 S CB 0.141 63.330 63.200 -0.019 0.000 0.828 81 S HN 0.909 nan 8.310 nan 0.000 0.497 82 A N 4.920 127.647 122.820 -0.154 0.000 2.076 82 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 82 A C 2.298 179.742 177.584 -0.234 0.000 1.160 82 A CA 1.689 53.530 52.037 -0.326 0.000 0.653 82 A CB -1.100 17.503 19.000 -0.662 0.000 0.801 82 A HN 1.266 nan 8.150 nan 0.000 0.455 83 A N -0.256 122.473 122.820 -0.152 0.000 2.121 83 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 83 A C 1.452 178.945 177.584 -0.152 0.000 1.154 83 A CA 1.537 53.500 52.037 -0.123 0.000 0.679 83 A CB -0.320 18.633 19.000 -0.079 0.000 0.795 83 A HN 0.433 nan 8.150 nan 0.000 0.458 84 D N -0.403 119.866 120.400 -0.219 0.000 2.347 84 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 84 D C 0.756 176.771 176.300 -0.476 0.000 0.985 84 D CA 0.709 54.459 54.000 -0.416 0.000 0.879 84 D CB 0.042 40.486 40.800 -0.594 0.000 0.919 84 D HN 0.731 nan 8.370 nan 0.000 0.526 85 I N -4.725 115.713 120.570 -0.220 0.000 3.074 85 I HA 0.474 4.644 4.170 -0.000 0.000 0.310 85 I C -0.784 175.402 176.117 0.114 0.000 1.153 85 I CA -1.549 59.738 61.300 -0.022 0.000 0.993 85 I CB 1.757 39.800 38.000 0.073 0.000 1.237 85 I HN -0.253 nan 8.210 nan 0.000 0.443 86 W N 4.010 125.380 121.300 0.116 0.000 2.210 86 W HA 0.501 5.161 4.660 -0.000 0.000 0.330 86 W C -0.254 176.309 176.519 0.073 0.000 1.334 86 W CA 0.762 58.181 57.345 0.123 0.000 1.227 86 W CB 0.842 30.473 29.460 0.285 0.000 1.178 86 W HN 0.773 nan 8.180 nan 0.000 0.560 87 T N 5.054 119.011 114.554 -0.996 0.000 2.900 87 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 87 T C -2.616 170.939 174.700 -1.909 0.000 1.044 87 T CA -2.170 59.222 62.100 -1.180 0.000 0.995 87 T CB 1.821 70.367 68.868 -0.536 0.000 1.072 87 T HN 0.346 nan 8.240 nan 0.000 0.473 88 P HA 0.235 nan 4.420 nan 0.000 0.274 88 P C -0.344 176.730 177.300 -0.376 0.000 1.231 88 P CA -0.221 62.284 63.100 -0.991 0.000 0.790 88 P CB 0.641 32.013 31.700 -0.546 0.000 0.951 89 D N 2.243 122.597 120.400 -0.076 0.000 3.038 89 D HA 0.047 4.687 4.640 -0.000 0.000 0.243 89 D C 0.237 176.640 176.300 0.171 0.000 1.245 89 D CA -0.309 53.737 54.000 0.076 0.000 0.871 89 D CB -0.521 40.401 40.800 0.203 0.000 1.089 89 D HN 0.081 nan 8.370 nan 0.000 0.464 90 I N 1.340 121.982 120.570 0.121 0.000 2.587 90 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 90 I C 0.500 176.763 176.117 0.243 0.000 1.134 90 I CA 0.369 61.784 61.300 0.191 0.000 1.410 90 I CB 0.076 38.160 38.000 0.140 0.000 1.392 90 I HN -0.004 nan 8.210 nan 0.000 0.545 91 T N 5.209 119.943 114.554 0.299 0.000 2.886 91 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 91 T C 0.017 174.810 174.700 0.155 0.000 1.012 91 T CA -0.610 61.652 62.100 0.271 0.000 0.982 91 T CB 1.986 71.052 68.868 0.331 0.000 1.018 91 T HN 0.684 nan 8.240 nan 0.000 0.451 92 A N 1.782 124.611 122.820 0.015 0.000 2.450 92 A HA 0.409 4.729 4.320 -0.000 0.000 0.255 92 A C 0.238 177.818 177.584 -0.007 0.000 1.096 92 A CA -0.065 51.720 52.037 -0.420 0.000 0.778 92 A CB -0.111 18.652 19.000 -0.395 0.000 1.031 92 A HN 0.891 nan 8.150 nan 0.000 0.494 93 Y N 1.497 121.702 120.300 -0.159 0.000 2.544 93 Y HA 0.033 4.583 4.550 -0.000 0.000 0.286 93 Y C 1.815 177.744 175.900 0.047 0.000 1.141 93 Y CA 0.777 58.913 58.100 0.060 0.000 1.299 93 Y CB -0.020 38.472 38.460 0.053 0.000 1.030 93 Y HN 0.741 nan 8.280 nan 0.000 0.543 94 S N -1.590 114.186 115.700 0.126 0.000 2.902 94 S HA 0.210 4.680 4.470 -0.000 0.000 0.250 94 S C 0.235 174.908 174.600 0.121 0.000 1.046 94 S CA -0.472 57.800 58.200 0.120 0.000 1.069 94 S CB -0.585 62.694 63.200 0.133 0.000 0.967 94 S HN 0.144 nan 8.310 nan 0.000 0.530 95 S N 1.479 117.228 115.700 0.081 0.000 2.584 95 S HA 0.364 4.834 4.470 -0.000 0.000 0.270 95 S C 0.987 175.629 174.600 0.071 0.000 1.346 95 S CA 0.403 58.660 58.200 0.094 0.000 1.018 95 S CB 0.790 64.023 63.200 0.054 0.000 0.899 95 S HN 0.684 nan 8.310 nan 0.000 0.542 96 T N -1.824 112.769 114.554 0.065 0.000 3.043 96 T HA 0.398 4.748 4.350 -0.000 0.000 0.272 96 T C 0.319 175.031 174.700 0.020 0.000 0.990 96 T CA -0.592 61.527 62.100 0.032 0.000 0.897 96 T CB -0.009 68.870 68.868 0.018 0.000 1.111 96 T HN 0.562 nan 8.240 nan 0.000 0.529 97 R N 1.140 121.656 120.500 0.027 0.000 2.739 97 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 97 R C -3.298 173.009 176.300 0.012 0.000 1.010 97 R CA -2.001 54.108 56.100 0.015 0.000 0.897 97 R CB 0.549 30.861 30.300 0.020 0.000 1.236 97 R HN 0.045 nan 8.270 nan 0.000 0.466 98 P HA 0.047 nan 4.420 nan 0.000 0.265 98 P C -0.148 177.160 177.300 0.013 0.000 1.193 98 P CA -0.250 62.846 63.100 -0.006 0.000 0.765 98 P CB 0.441 32.132 31.700 -0.015 0.000 0.823 99 V N 4.109 124.039 119.914 0.026 0.000 2.788 99 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 99 V C 0.733 176.834 176.094 0.012 0.000 1.069 99 V CA 0.561 62.885 62.300 0.040 0.000 1.173 99 V CB -0.111 31.757 31.823 0.074 0.000 0.925 99 V HN 0.518 nan 8.190 nan 0.000 0.492 100 Q N 2.926 122.723 119.800 -0.004 0.000 2.307 100 Q HA 0.486 4.826 4.340 -0.000 0.000 0.262 100 Q C -0.940 175.039 176.000 -0.035 0.000 0.961 100 Q CA -0.603 55.190 55.803 -0.017 0.000 0.882 100 Q CB 2.121 30.848 28.738 -0.018 0.000 1.264 100 Q HN 0.598 nan 8.270 nan 0.000 0.446 101 V N 4.713 124.612 119.914 -0.025 0.000 2.498 101 V HA 0.121 4.241 4.120 -0.000 0.000 0.279 101 V C 0.755 176.826 176.094 -0.039 0.000 1.048 101 V CA 0.028 62.308 62.300 -0.034 0.000 0.967 101 V CB 1.003 32.821 31.823 -0.008 0.000 0.988 101 V HN 0.803 nan 8.190 nan 0.000 0.473 102 L N 3.588 124.777 121.223 -0.056 0.000 2.664 102 L HA 0.241 4.581 4.340 -0.000 0.000 0.233 102 L C 0.808 177.645 176.870 -0.055 0.000 1.113 102 L CA 0.217 55.028 54.840 -0.049 0.000 0.896 102 L CB 0.467 42.499 42.059 -0.046 0.000 1.163 102 L HN 0.782 nan 8.230 nan 0.000 0.497 103 S N -1.366 114.293 115.700 -0.068 0.000 2.634 103 S HA 0.692 5.162 4.470 -0.000 0.000 0.296 103 S C -2.822 171.757 174.600 -0.034 0.000 1.104 103 S CA -1.536 56.617 58.200 -0.078 0.000 0.920 103 S CB 1.618 64.728 63.200 -0.150 0.000 1.111 103 S HN -0.233 nan 8.310 nan 0.000 0.493 104 P HA 0.190 nan 4.420 nan 0.000 0.268 104 P C -0.722 176.633 177.300 0.091 0.000 1.205 104 P CA -0.126 62.989 63.100 0.025 0.000 0.771 104 P CB 0.207 31.916 31.700 0.017 0.000 0.858 105 Q N 2.811 122.684 119.800 0.123 0.000 3.026 105 Q HA 0.280 4.620 4.340 -0.000 0.000 0.258 105 Q C -0.119 175.980 176.000 0.166 0.000 1.388 105 Q CA 0.442 56.380 55.803 0.225 0.000 1.000 105 Q CB -0.594 28.219 28.738 0.125 0.000 1.634 105 Q HN 0.479 nan 8.270 nan 0.000 0.571 106 I N 0.081 120.801 120.570 0.249 0.000 2.619 106 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 106 I C -0.534 175.700 176.117 0.195 0.000 1.100 106 I CA -1.055 60.321 61.300 0.128 0.000 1.043 106 I CB 2.176 40.228 38.000 0.087 0.000 1.239 106 I HN 0.207 nan 8.210 nan 0.000 0.420 107 A N 5.010 127.862 122.820 0.054 0.000 2.350 107 A HA 0.911 5.231 4.320 -0.000 0.000 0.318 107 A C -1.044 176.513 177.584 -0.046 0.000 1.132 107 A CA -0.632 51.428 52.037 0.039 0.000 0.811 107 A CB 1.780 20.703 19.000 -0.130 0.000 1.313 107 A HN 0.401 nan 8.150 nan 0.000 0.454 108 V N 1.203 121.058 119.914 -0.100 0.000 2.384 108 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 108 V C -0.452 175.472 176.094 -0.285 0.000 1.020 108 V CA -0.444 61.756 62.300 -0.166 0.000 0.850 108 V CB 1.263 33.021 31.823 -0.107 0.000 0.987 108 V HN 0.615 nan 8.190 nan 0.000 0.436 109 V N 4.002 123.644 119.914 -0.454 0.000 2.435 109 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 109 V C 0.295 176.241 176.094 -0.246 0.000 1.030 109 V CA -0.258 61.766 62.300 -0.459 0.000 0.881 109 V CB 1.977 33.377 31.823 -0.704 0.000 0.983 109 V HN 0.927 nan 8.190 nan 0.000 0.445 110 T N 2.097 116.538 114.554 -0.189 0.000 2.918 110 T HA 0.318 4.668 4.350 -0.000 0.000 0.286 110 T C 1.043 175.389 174.700 -0.589 0.000 1.026 110 T CA -0.150 61.818 62.100 -0.221 0.000 1.031 110 T CB 1.237 69.947 68.868 -0.263 0.000 1.046 110 T HN 0.996 nan 8.240 nan 0.000 0.479 111 H N 0.742 119.210 119.070 -1.003 0.000 2.489 111 H HA -0.090 4.466 4.556 -0.000 0.000 0.295 111 H C 1.388 176.166 175.328 -0.916 0.000 1.082 111 H CA 1.813 56.743 56.048 -1.863 0.000 1.295 111 H CB -0.109 28.715 29.762 -1.563 0.000 1.380 111 H HN 0.540 nan 8.280 nan 0.000 0.548 112 D N -0.294 119.528 120.400 -0.963 0.000 2.349 112 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 112 D C 1.710 177.807 176.300 -0.338 0.000 1.029 112 D CA 0.625 54.284 54.000 -0.568 0.000 0.879 112 D CB -0.396 40.085 40.800 -0.532 0.000 0.906 112 D HN 0.674 nan 8.370 nan 0.000 0.528 113 G N 0.245 108.853 108.800 -0.321 0.000 2.175 113 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 113 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 113 G C 0.332 175.110 174.900 -0.203 0.000 0.982 113 G CA 0.298 45.299 45.100 -0.165 0.000 0.641 113 G HN 0.786 nan 8.290 nan 0.000 0.527 114 S N -0.562 114.976 115.700 -0.271 0.000 2.580 114 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 114 S C 0.028 174.389 174.600 -0.397 0.000 1.329 114 S CA -0.094 57.920 58.200 -0.309 0.000 1.036 114 S CB 2.593 65.634 63.200 -0.264 0.000 0.919 114 S HN 1.121 nan 8.310 nan 0.000 0.515 115 V N 3.725 123.268 119.914 -0.620 0.000 2.656 115 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 115 V C -0.334 175.335 176.094 -0.707 0.000 1.051 115 V CA -0.739 61.101 62.300 -0.765 0.000 0.893 115 V CB 1.755 32.823 31.823 -1.259 0.000 0.999 115 V HN 1.038 nan 8.190 nan 0.000 0.426 116 M N 5.462 124.812 119.600 -0.417 0.000 2.253 116 M HA 0.678 5.158 4.480 -0.000 0.000 0.314 116 M C -2.302 173.976 176.300 -0.036 0.000 1.019 116 M CA -0.509 54.662 55.300 -0.216 0.000 0.932 116 M CB 1.553 34.067 32.600 -0.142 0.000 1.606 116 M HN 0.661 nan 8.290 nan 0.000 0.430 117 F N 6.891 126.762 119.950 -0.133 0.000 2.557 117 F HA 0.606 5.134 4.527 0.000 0.000 0.316 117 F C -1.722 174.070 175.800 -0.012 0.000 1.141 117 F CA -1.180 56.803 58.000 -0.028 0.000 0.922 117 F CB 1.343 40.415 39.000 0.120 0.000 1.194 117 F HN 0.517 nan 8.300 nan 0.000 0.443 118 I N 8.236 128.575 120.570 -0.385 0.000 2.750 118 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 118 I C -2.447 173.363 176.117 -0.511 0.000 1.206 118 I CA -1.630 59.440 61.300 -0.385 0.000 1.101 118 I CB 0.988 38.861 38.000 -0.211 0.000 1.431 118 I HN 0.311 nan 8.210 nan 0.000 0.551 119 P HA 0.187 nan 4.420 nan 0.000 0.271 119 P C -0.185 176.982 177.300 -0.221 0.000 1.226 119 P CA -0.015 62.794 63.100 -0.485 0.000 0.765 119 P CB 1.311 32.713 31.700 -0.497 0.000 0.835 120 A N 4.452 127.170 122.820 -0.170 0.000 2.363 120 A HA 0.386 4.706 4.320 -0.000 0.000 0.270 120 A C 0.073 177.580 177.584 -0.127 0.000 1.121 120 A CA -0.209 51.806 52.037 -0.035 0.000 0.800 120 A CB 0.270 19.268 19.000 -0.003 0.000 1.052 120 A HN 0.596 nan 8.150 nan 0.000 0.493 121 Q N 0.591 120.220 119.800 -0.285 0.000 2.389 121 Q HA 0.450 4.790 4.340 -0.000 0.000 0.277 121 Q C -0.808 174.929 176.000 -0.439 0.000 1.082 121 Q CA -0.756 54.833 55.803 -0.357 0.000 0.810 121 Q CB 2.892 31.391 28.738 -0.399 0.000 1.374 121 Q HN 0.779 nan 8.270 nan 0.000 0.422 122 R N 1.972 122.340 120.500 -0.220 0.000 2.294 122 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 122 R C -1.593 174.680 176.300 -0.044 0.000 0.984 122 R CA -0.567 55.452 56.100 -0.136 0.000 0.861 122 R CB 0.719 30.983 30.300 -0.060 0.000 1.104 122 R HN 0.513 nan 8.270 nan 0.000 0.451 123 L N 2.810 124.062 121.223 0.047 0.000 2.356 123 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 123 L C -1.212 175.791 176.870 0.220 0.000 0.996 123 L CA -0.014 54.932 54.840 0.177 0.000 0.822 123 L CB 2.384 44.660 42.059 0.361 0.000 1.256 123 L HN 0.504 nan 8.230 nan 0.000 0.413 124 S N 5.272 121.079 115.700 0.179 0.000 2.480 124 S HA 0.765 5.234 4.470 -0.000 0.000 0.286 124 S C -0.730 174.020 174.600 0.249 0.000 1.180 124 S CA -0.333 57.971 58.200 0.174 0.000 1.075 124 S CB 0.451 63.695 63.200 0.074 0.000 0.996 124 S HN 0.535 nan 8.310 nan 0.000 0.487 125 F N -0.004 119.948 119.950 0.004 0.000 2.664 125 F HA 0.673 5.200 4.527 0.000 0.000 0.317 125 F C -0.839 174.955 175.800 -0.009 0.000 1.108 125 F CA -1.650 56.343 58.000 -0.011 0.000 0.957 125 F CB 1.038 40.018 39.000 -0.033 0.000 1.365 125 F HN 0.266 nan 8.300 nan 0.000 0.475 126 M N 3.150 122.704 119.600 -0.077 0.000 2.251 126 M HA 0.340 4.820 4.480 -0.000 0.000 0.346 126 M C -0.879 175.226 176.300 -0.325 0.000 1.499 126 M CA 0.039 55.245 55.300 -0.156 0.000 1.128 126 M CB 0.369 32.970 32.600 0.002 0.000 1.809 126 M HN 0.701 nan 8.290 nan 0.000 0.464 127 c N 3.974 122.340 118.600 -0.390 0.000 2.832 127 c HA 0.335 4.905 4.570 -0.000 0.000 0.383 127 c C -1.338 172.650 174.090 -0.170 0.000 1.046 127 c CA -0.952 55.173 56.329 -0.340 0.000 1.242 127 c CB 1.418 43.495 42.510 -0.721 0.000 1.693 127 c HN 0.868 nan 8.230 nan 0.000 0.497 128 D N 6.677 127.031 120.400 -0.076 0.000 2.347 128 D HA 0.410 5.050 4.640 -0.000 0.000 0.235 128 D C -1.309 174.969 176.300 -0.038 0.000 1.149 128 D CA -1.878 52.092 54.000 -0.051 0.000 0.850 128 D CB 1.630 42.408 40.800 -0.036 0.000 1.061 128 D HN 0.526 nan 8.370 nan 0.000 0.487 129 P HA 0.042 nan 4.420 nan 0.000 0.253 129 P C -0.085 177.155 177.300 -0.099 0.000 1.260 129 P CA -0.202 62.867 63.100 -0.052 0.000 0.800 129 P CB -0.130 31.576 31.700 0.009 0.000 1.162 130 T N 0.858 115.370 114.554 -0.071 0.000 2.905 130 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 130 T C 1.526 176.168 174.700 -0.097 0.000 1.024 130 T CA 1.639 63.701 62.100 -0.064 0.000 1.151 130 T CB -0.190 68.652 68.868 -0.045 0.000 0.987 130 T HN 0.392 nan 8.240 nan 0.000 0.535 131 G N 2.149 110.899 108.800 -0.084 0.000 2.194 131 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 131 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 131 G C 1.102 175.925 174.900 -0.129 0.000 0.987 131 G CA 0.177 45.219 45.100 -0.097 0.000 0.635 131 G HN 0.687 nan 8.290 nan 0.000 0.520 132 V N 2.160 121.977 119.914 -0.161 0.000 2.568 132 V HA -0.039 4.081 4.120 -0.000 0.000 0.253 132 V C 1.982 178.063 176.094 -0.023 0.000 1.072 132 V CA 2.849 65.050 62.300 -0.166 0.000 1.084 132 V CB -0.180 31.563 31.823 -0.134 0.000 0.676 132 V HN 0.701 nan 8.190 nan 0.000 0.469 133 D N -0.259 120.136 120.400 -0.008 0.000 2.561 133 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 133 D C 0.390 176.684 176.300 -0.010 0.000 1.198 133 D CA 0.541 54.547 54.000 0.009 0.000 0.826 133 D CB -0.095 40.715 40.800 0.018 0.000 0.992 133 D HN 0.564 nan 8.370 nan 0.000 0.490 134 S N -1.920 113.764 115.700 -0.027 0.000 2.632 134 S HA 0.323 4.793 4.470 -0.000 0.000 0.289 134 S C 0.850 175.433 174.600 -0.028 0.000 1.115 134 S CA -0.828 57.355 58.200 -0.028 0.000 0.889 134 S CB 2.523 65.701 63.200 -0.037 0.000 1.116 134 S HN -0.026 nan 8.310 nan 0.000 0.486 135 E N 0.652 120.839 120.200 -0.022 0.000 2.118 135 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 135 E C 1.453 178.036 176.600 -0.028 0.000 0.992 135 E CA 1.710 58.098 56.400 -0.019 0.000 0.804 135 E CB -0.052 29.640 29.700 -0.015 0.000 0.741 135 E HN 0.758 nan 8.360 nan 0.000 0.458 136 E N 0.120 120.298 120.200 -0.037 0.000 2.274 136 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 136 E C 1.289 177.846 176.600 -0.072 0.000 0.996 136 E CA 0.793 57.166 56.400 -0.045 0.000 0.840 136 E CB -0.529 29.145 29.700 -0.042 0.000 0.772 136 E HN 0.287 nan 8.360 nan 0.000 0.491 137 G N 1.283 110.026 108.800 -0.095 0.000 2.750 137 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.228 137 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.228 137 G C -0.208 174.538 174.900 -0.255 0.000 1.367 137 G CA 0.065 45.059 45.100 -0.176 0.000 0.871 137 G HN 0.722 nan 8.290 nan 0.000 0.560 138 A N -1.119 121.403 122.820 -0.497 0.000 2.311 138 A HA 0.934 5.254 4.320 -0.000 0.000 0.334 138 A C 0.241 177.605 177.584 -0.368 0.000 1.139 138 A CA 0.585 52.327 52.037 -0.491 0.000 0.830 138 A CB 1.633 20.215 19.000 -0.695 0.000 1.234 138 A HN 1.597 nan 8.150 nan 0.000 0.483 139 T N 0.599 115.079 114.554 -0.123 0.000 2.841 139 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 139 T C -0.820 173.958 174.700 0.131 0.000 0.991 139 T CA -0.191 61.934 62.100 0.042 0.000 0.966 139 T CB 0.703 69.584 68.868 0.022 0.000 0.962 139 T HN 0.744 nan 8.240 nan 0.000 0.438 140 c N 2.132 120.889 118.600 0.262 0.000 2.971 140 c HA 1.022 5.592 4.570 -0.000 0.000 0.310 140 c C -0.221 174.020 174.090 0.252 0.000 1.285 140 c CA -0.583 55.913 56.329 0.280 0.000 1.593 140 c CB 1.468 44.210 42.510 0.387 0.000 2.076 140 c HN 1.079 nan 8.230 nan 0.000 0.472 141 A N 0.459 123.436 122.820 0.262 0.000 2.549 141 A HA 0.867 5.187 4.320 -0.000 0.000 0.297 141 A C -1.560 176.072 177.584 0.081 0.000 1.061 141 A CA -0.448 51.655 52.037 0.110 0.000 0.690 141 A CB 1.612 20.649 19.000 0.062 0.000 1.287 141 A HN 1.479 nan 8.150 nan 0.000 0.402 142 V N 1.831 121.650 119.914 -0.159 0.000 2.733 142 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 142 V C -1.072 174.820 176.094 -0.336 0.000 1.084 142 V CA -0.724 61.400 62.300 -0.295 0.000 0.905 142 V CB 1.953 33.360 31.823 -0.693 0.000 1.010 142 V HN 0.918 nan 8.190 nan 0.000 0.424 143 K N 5.574 125.795 120.400 -0.299 0.000 2.143 143 K HA 0.617 4.937 4.320 -0.000 0.000 0.272 143 K C -1.483 174.701 176.600 -0.694 0.000 1.001 143 K CA -0.120 55.993 56.287 -0.289 0.000 0.915 143 K CB 1.509 33.959 32.500 -0.082 0.000 1.047 143 K HN 0.559 nan 8.250 nan 0.000 0.458 144 F N 0.247 119.954 119.950 -0.405 0.000 2.520 144 F HA 0.598 5.125 4.527 -0.000 0.000 0.322 144 F C 0.659 176.199 175.800 -0.433 0.000 1.103 144 F CA -0.419 57.344 58.000 -0.396 0.000 0.926 144 F CB 2.518 41.493 39.000 -0.041 0.000 1.154 144 F HN 0.662 nan 8.300 nan 0.000 0.453 145 G N 0.353 108.974 108.800 -0.298 0.000 2.495 145 G HA2 0.377 4.337 3.960 -0.000 0.000 0.294 145 G HA3 0.377 4.337 3.960 -0.000 0.000 0.294 145 G C -1.591 173.504 174.900 0.325 0.000 1.397 145 G CA -0.892 44.239 45.100 0.053 0.000 0.790 145 G HN 0.581 nan 8.290 nan 0.000 0.486 146 S N -0.587 115.338 115.700 0.376 0.000 2.560 146 S HA 0.100 4.570 4.470 -0.000 0.000 0.284 146 S C 1.020 175.941 174.600 0.534 0.000 1.327 146 S CA -0.036 58.423 58.200 0.432 0.000 1.055 146 S CB 0.249 63.702 63.200 0.422 0.000 0.868 146 S HN 0.551 nan 8.310 nan 0.000 0.506 147 W N 4.226 125.690 121.300 0.273 0.000 2.443 147 W HA -0.024 4.636 4.660 -0.000 0.000 0.296 147 W C 1.439 178.009 176.519 0.084 0.000 1.202 147 W CA 1.517 58.962 57.345 0.166 0.000 1.312 147 W CB 0.010 29.534 29.460 0.107 0.000 1.120 147 W HN 0.720 nan 8.180 nan 0.000 0.536 148 V N -3.262 116.754 119.914 0.169 0.000 3.604 148 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 148 V C -0.493 175.506 176.094 -0.157 0.000 1.399 148 V CA -0.081 62.176 62.300 -0.070 0.000 1.034 148 V CB -0.800 30.943 31.823 -0.133 0.000 0.824 148 V HN -0.036 nan 8.190 nan 0.000 0.439 149 Y N 2.567 122.958 120.300 0.152 0.000 2.330 149 Y HA 0.704 5.254 4.550 -0.000 0.000 0.336 149 Y C 1.077 177.029 175.900 0.088 0.000 1.036 149 Y CA -0.020 58.153 58.100 0.120 0.000 1.125 149 Y CB 1.657 40.201 38.460 0.139 0.000 1.194 149 Y HN 0.302 nan 8.280 nan 0.000 0.469 150 S N 0.894 116.668 115.700 0.123 0.000 2.641 150 S HA 0.286 4.756 4.470 -0.000 0.000 0.261 150 S C 1.522 176.030 174.600 -0.155 0.000 1.257 150 S CA -0.227 57.829 58.200 -0.240 0.000 0.983 150 S CB 0.928 63.787 63.200 -0.568 0.000 0.990 150 S HN 0.921 nan 8.310 nan 0.000 0.572 151 G N -0.425 108.155 108.800 -0.367 0.000 2.535 151 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 151 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 151 G C 0.682 175.529 174.900 -0.089 0.000 1.122 151 G CA 0.180 45.149 45.100 -0.220 0.000 0.769 151 G HN 0.596 nan 8.290 nan 0.000 0.549 152 F N 0.609 120.506 119.950 -0.088 0.000 2.502 152 F HA 0.187 4.714 4.527 0.000 0.000 0.298 152 F C 2.326 178.120 175.800 -0.010 0.000 1.111 152 F CA 0.592 58.568 58.000 -0.041 0.000 1.445 152 F CB 0.145 39.120 39.000 -0.043 0.000 1.081 152 F HN 0.207 nan 8.300 nan 0.000 0.558 153 E N -0.829 119.485 120.200 0.189 0.000 2.306 153 E HA 0.282 4.632 4.350 -0.000 0.000 0.201 153 E C 0.159 176.764 176.600 0.009 0.000 0.874 153 E CA 0.417 56.884 56.400 0.112 0.000 0.972 153 E CB 0.834 30.674 29.700 0.234 0.000 0.957 153 E HN 0.068 nan 8.360 nan 0.000 0.492 154 I N 1.502 122.101 120.570 0.048 0.000 2.447 154 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 154 I C -0.996 175.155 176.117 0.058 0.000 1.023 154 I CA -0.918 60.401 61.300 0.032 0.000 1.083 154 I CB 1.768 39.803 38.000 0.057 0.000 1.245 154 I HN -0.049 nan 8.210 nan 0.000 0.434 155 D N 6.379 126.811 120.400 0.053 0.000 2.268 155 D HA 0.657 5.297 4.640 -0.000 0.000 0.249 155 D C -0.922 175.419 176.300 0.067 0.000 1.008 155 D CA -0.129 53.902 54.000 0.052 0.000 0.939 155 D CB 1.638 42.467 40.800 0.048 0.000 1.170 155 D HN 0.283 nan 8.370 nan 0.000 0.468 156 L N 1.432 122.694 121.223 0.065 0.000 2.341 156 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 156 L C -0.033 176.871 176.870 0.057 0.000 1.009 156 L CA -0.911 53.971 54.840 0.071 0.000 0.819 156 L CB 1.901 44.008 42.059 0.080 0.000 1.323 156 L HN 0.457 nan 8.230 nan 0.000 0.425 157 K N -0.594 119.839 120.400 0.054 0.000 2.548 157 K HA 0.750 5.070 4.320 -0.000 0.000 0.282 157 K C -1.197 175.423 176.600 0.033 0.000 1.006 157 K CA -0.820 55.492 56.287 0.042 0.000 0.892 157 K CB 2.117 34.640 32.500 0.037 0.000 1.499 157 K HN 0.561 nan 8.250 nan 0.000 0.433 158 T N -2.205 112.365 114.554 0.027 0.000 2.932 158 T HA 0.334 4.684 4.350 -0.000 0.000 0.289 158 T C -0.266 174.441 174.700 0.012 0.000 1.039 158 T CA -0.735 61.376 62.100 0.018 0.000 1.024 158 T CB 1.529 70.414 68.868 0.028 0.000 1.090 158 T HN 0.520 nan 8.240 nan 0.000 0.496 159 D N 0.309 120.712 120.400 0.004 0.000 2.305 159 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 159 D C 0.625 176.928 176.300 0.005 0.000 0.974 159 D CA 0.840 54.842 54.000 0.002 0.000 0.871 159 D CB 0.714 41.511 40.800 -0.005 0.000 0.947 159 D HN 0.684 nan 8.370 nan 0.000 0.516 160 T N -0.864 113.695 114.554 0.009 0.000 2.889 160 T HA 0.184 4.534 4.350 -0.000 0.000 0.315 160 T C -0.901 173.809 174.700 0.017 0.000 1.291 160 T CA -0.633 61.474 62.100 0.011 0.000 1.028 160 T CB 1.612 70.486 68.868 0.010 0.000 1.235 160 T HN -0.366 nan 8.240 nan 0.000 0.491 161 D N 1.106 121.515 120.400 0.016 0.000 2.347 161 D HA 0.117 4.757 4.640 -0.000 0.000 0.213 161 D C 0.359 176.668 176.300 0.015 0.000 0.985 161 D CA 0.437 54.448 54.000 0.018 0.000 0.879 161 D CB 0.301 41.109 40.800 0.014 0.000 0.919 161 D HN 0.221 nan 8.370 nan 0.000 0.526 162 Q N 0.946 120.754 119.800 0.014 0.000 2.296 162 Q HA 0.238 4.578 4.340 -0.000 0.000 0.257 162 Q C -0.286 175.724 176.000 0.017 0.000 0.942 162 Q CA -0.429 55.380 55.803 0.010 0.000 0.939 162 Q CB 1.857 30.600 28.738 0.007 0.000 1.198 162 Q HN 0.014 nan 8.270 nan 0.000 0.429 163 V N 3.023 122.945 119.914 0.014 0.000 2.599 163 V HA -0.086 4.034 4.120 -0.000 0.000 0.300 163 V C 0.644 176.754 176.094 0.026 0.000 1.034 163 V CA -0.037 62.279 62.300 0.027 0.000 1.115 163 V CB 0.650 32.472 31.823 -0.002 0.000 0.934 163 V HN 0.635 nan 8.190 nan 0.000 0.485 164 D N 4.466 124.890 120.400 0.040 0.000 2.382 164 D HA 0.070 4.710 4.640 -0.000 0.000 0.259 164 D C 0.488 176.815 176.300 0.045 0.000 1.224 164 D CA 0.365 54.388 54.000 0.038 0.000 0.894 164 D CB 0.769 41.594 40.800 0.041 0.000 1.127 164 D HN 0.478 nan 8.370 nan 0.000 0.487 165 L N 2.881 124.130 121.223 0.043 0.000 2.728 165 L HA 0.018 4.358 4.340 -0.000 0.000 0.238 165 L C 2.047 178.973 176.870 0.095 0.000 1.143 165 L CA -0.081 54.799 54.840 0.066 0.000 0.937 165 L CB 0.118 42.184 42.059 0.011 0.000 1.225 165 L HN 0.325 nan 8.230 nan 0.000 0.507 166 S N -2.158 113.584 115.700 0.069 0.000 2.515 166 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 166 S C 1.467 176.113 174.600 0.077 0.000 0.987 166 S CA 0.631 58.871 58.200 0.068 0.000 0.936 166 S CB -0.006 63.225 63.200 0.052 0.000 0.766 166 S HN 0.266 nan 8.310 nan 0.000 0.528 167 S N 0.091 115.835 115.700 0.073 0.000 2.593 167 S HA 0.319 4.789 4.470 -0.000 0.000 0.236 167 S C -0.272 174.363 174.600 0.058 0.000 0.991 167 S CA -0.725 57.504 58.200 0.048 0.000 0.963 167 S CB -0.229 62.963 63.200 -0.014 0.000 0.865 167 S HN 0.635 nan 8.310 nan 0.000 0.488 168 Y N 2.762 123.070 120.300 0.014 0.000 2.526 168 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 168 Y C 0.087 176.046 175.900 0.099 0.000 1.156 168 Y CA -0.767 57.359 58.100 0.042 0.000 1.419 168 Y CB 0.122 38.601 38.460 0.032 0.000 1.250 168 Y HN 0.298 nan 8.280 nan 0.000 0.540 169 Y N 6.491 126.409 120.300 -0.637 0.000 2.605 169 Y HA 0.235 4.786 4.550 0.000 0.000 0.336 169 Y C 0.982 176.784 175.900 -0.164 0.000 1.111 169 Y CA -0.540 57.347 58.100 -0.354 0.000 1.422 169 Y CB 0.509 38.738 38.460 -0.385 0.000 1.193 169 Y HN 0.792 nan 8.280 nan 0.000 0.526 170 A N 3.661 126.310 122.820 -0.284 0.000 2.024 170 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 170 A C 1.721 179.045 177.584 -0.433 0.000 1.164 170 A CA 1.854 53.749 52.037 -0.236 0.000 0.643 170 A CB -0.356 18.576 19.000 -0.113 0.000 0.806 170 A HN 0.641 nan 8.150 nan 0.000 0.451 171 S N -0.474 114.606 115.700 -1.034 0.000 2.651 171 S HA 0.239 4.709 4.470 -0.000 0.000 0.246 171 S C 0.469 174.629 174.600 -0.735 0.000 1.039 171 S CA -0.033 57.701 58.200 -0.776 0.000 1.013 171 S CB -0.017 62.882 63.200 -0.501 0.000 0.861 171 S HN 0.510 nan 8.310 nan 0.000 0.485 172 S N 1.868 117.171 115.700 -0.662 0.000 2.566 172 S HA 0.068 4.538 4.470 -0.000 0.000 0.280 172 S C 1.429 175.998 174.600 -0.052 0.000 1.343 172 S CA -0.159 57.996 58.200 -0.075 0.000 1.036 172 S CB 0.406 63.663 63.200 0.094 0.000 0.866 172 S HN 0.210 nan 8.310 nan 0.000 0.526 173 K N 2.136 122.494 120.400 -0.069 0.000 2.280 173 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 173 K C -0.330 175.950 176.600 -0.534 0.000 1.047 173 K CA 1.263 57.343 56.287 -0.345 0.000 0.942 173 K CB -0.313 31.879 32.500 -0.513 0.000 0.739 173 K HN 0.653 nan 8.250 nan 0.000 0.457 174 Y N 1.304 121.716 120.300 0.187 0.000 2.376 174 Y HA 0.187 4.737 4.550 -0.000 0.000 0.340 174 Y C 0.178 176.234 175.900 0.259 0.000 0.965 174 Y CA -1.533 56.714 58.100 0.245 0.000 1.078 174 Y CB 1.238 39.898 38.460 0.332 0.000 1.193 174 Y HN -0.010 nan 8.280 nan 0.000 0.452 175 E N 2.809 123.186 120.200 0.295 0.000 2.277 175 E HA 0.465 4.814 4.350 -0.000 0.000 0.274 175 E C -0.900 175.747 176.600 0.079 0.000 1.022 175 E CA -0.742 55.750 56.400 0.153 0.000 0.853 175 E CB 1.359 31.111 29.700 0.086 0.000 1.086 175 E HN 0.344 nan 8.360 nan 0.000 0.397 176 I N 3.752 124.229 120.570 -0.154 0.000 2.342 176 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 176 I C 0.982 177.059 176.117 -0.067 0.000 1.010 176 I CA -0.372 60.830 61.300 -0.165 0.000 1.308 176 I CB 0.824 38.564 38.000 -0.433 0.000 1.400 176 I HN 0.782 nan 8.210 nan 0.000 0.488 177 L N 4.337 125.560 121.223 0.000 0.000 2.298 177 L HA 0.085 4.425 4.340 -0.000 0.000 0.209 177 L C 0.558 177.421 176.870 -0.011 0.000 1.084 177 L CA 0.513 55.351 54.840 -0.003 0.000 0.816 177 L CB -0.052 42.012 42.059 0.009 0.000 0.967 177 L HN 0.814 nan 8.230 nan 0.000 0.460 178 S N -1.147 114.548 115.700 -0.008 0.000 2.586 178 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 178 S C -1.111 173.479 174.600 -0.016 0.000 1.131 178 S CA -0.461 57.730 58.200 -0.014 0.000 0.848 178 S CB 2.099 65.297 63.200 -0.003 0.000 1.091 178 S HN 0.073 nan 8.310 nan 0.000 0.453 179 A N 1.591 124.394 122.820 -0.028 0.000 2.442 179 A HA 0.846 5.166 4.320 -0.000 0.000 0.284 179 A C -0.213 177.352 177.584 -0.031 0.000 1.058 179 A CA -0.228 51.786 52.037 -0.038 0.000 0.738 179 A CB 1.078 20.040 19.000 -0.063 0.000 1.242 179 A HN 1.821 nan 8.150 nan 0.000 0.421 180 T N -0.067 114.467 114.554 -0.033 0.000 2.924 180 T HA 0.765 5.115 4.350 -0.000 0.000 0.291 180 T C -0.714 173.965 174.700 -0.034 0.000 1.045 180 T CA -0.664 61.424 62.100 -0.021 0.000 1.015 180 T CB 1.616 70.479 68.868 -0.009 0.000 1.103 180 T HN 0.926 nan 8.240 nan 0.000 0.496 181 Q N 0.706 120.503 119.800 -0.004 0.000 2.294 181 Q HA 0.590 4.930 4.340 -0.000 0.000 0.264 181 Q C -1.535 174.485 176.000 0.033 0.000 0.992 181 Q CA -0.886 54.926 55.803 0.015 0.000 0.747 181 Q CB 1.694 30.485 28.738 0.088 0.000 1.262 181 Q HN 0.616 nan 8.270 nan 0.000 0.452 182 T N 2.073 116.645 114.554 0.030 0.000 2.879 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 182 T C -0.648 174.076 174.700 0.041 0.000 0.993 182 T CA -0.718 61.400 62.100 0.031 0.000 0.975 182 T CB 1.534 70.414 68.868 0.020 0.000 0.981 182 T HN 0.566 nan 8.240 nan 0.000 0.439 183 R N 2.792 123.317 120.500 0.042 0.000 2.489 183 R HA 0.185 4.525 4.340 -0.000 0.000 0.287 183 R C -0.551 175.772 176.300 0.038 0.000 1.053 183 R CA 0.245 56.372 56.100 0.046 0.000 1.036 183 R CB 0.413 30.737 30.300 0.041 0.000 0.966 183 R HN 0.628 nan 8.270 nan 0.000 0.432 184 Q N 2.725 122.551 119.800 0.043 0.000 2.356 184 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 184 Q C -1.336 174.679 176.000 0.024 0.000 1.058 184 Q CA -1.051 54.771 55.803 0.033 0.000 0.802 184 Q CB 3.028 31.790 28.738 0.039 0.000 1.303 184 Q HN 0.361 nan 8.270 nan 0.000 0.444 185 V N 2.522 122.435 119.914 -0.002 0.000 2.459 185 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 185 V C -0.508 175.527 176.094 -0.098 0.000 1.029 185 V CA -0.694 61.574 62.300 -0.054 0.000 0.874 185 V CB 1.542 33.336 31.823 -0.049 0.000 0.985 185 V HN 0.695 nan 8.190 nan 0.000 0.438 186 Q N 3.846 123.535 119.800 -0.185 0.000 2.356 186 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 186 Q C -1.365 174.369 176.000 -0.443 0.000 1.058 186 Q CA -0.738 54.897 55.803 -0.280 0.000 0.802 186 Q CB 2.868 31.417 28.738 -0.316 0.000 1.303 186 Q HN 0.734 nan 8.270 nan 0.000 0.444 187 H N 1.812 120.730 119.070 -0.253 0.000 2.505 187 H HA 0.342 4.898 4.556 -0.000 0.000 0.338 187 H C -1.034 174.138 175.328 -0.260 0.000 1.057 187 H CA -0.352 55.612 56.048 -0.141 0.000 1.202 187 H CB 1.032 30.757 29.762 -0.062 0.000 1.466 187 H HN 0.559 nan 8.280 nan 0.000 0.499 188 Y N 0.360 120.740 120.300 0.133 0.000 2.419 188 Y HA 0.008 4.558 4.550 -0.000 0.000 0.328 188 Y C 1.861 177.794 175.900 0.055 0.000 1.162 188 Y CA -0.541 57.586 58.100 0.046 0.000 1.174 188 Y CB 1.469 39.900 38.460 -0.049 0.000 1.228 188 Y HN 0.622 nan 8.280 nan 0.000 0.473 189 S N -0.790 115.022 115.700 0.185 0.000 2.399 189 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 189 S C 1.962 176.621 174.600 0.098 0.000 1.022 189 S CA 1.203 59.468 58.200 0.110 0.000 0.983 189 S CB -1.271 61.972 63.200 0.072 0.000 0.803 189 S HN 0.933 nan 8.310 nan 0.000 0.480 190 C N 1.069 120.425 119.300 0.094 0.000 2.413 190 C HA 0.185 4.645 4.460 -0.000 0.000 0.277 190 C C 1.231 176.268 174.990 0.078 0.000 1.265 190 C CA -0.808 58.238 59.018 0.046 0.000 1.752 190 C CB -1.983 25.740 27.740 -0.028 0.000 1.998 190 C HN 0.647 nan 8.230 nan 0.000 0.489 191 C N 0.989 120.375 119.300 0.143 0.000 2.547 191 C HA 0.513 4.973 4.460 -0.000 0.000 0.313 191 C C -1.061 174.059 174.990 0.215 0.000 1.191 191 C CA -0.628 58.502 59.018 0.187 0.000 1.474 191 C CB 1.607 29.505 27.740 0.263 0.000 2.081 191 C HN 0.385 nan 8.230 nan 0.000 0.476 192 P HA -0.008 nan 4.420 nan 0.000 0.227 192 P C 0.001 177.400 177.300 0.165 0.000 1.161 192 P CA 0.979 64.189 63.100 0.183 0.000 0.788 192 P CB 0.375 32.183 31.700 0.180 0.000 0.822 193 E N 2.401 122.636 120.200 0.059 0.000 2.366 193 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 193 E C -2.194 174.107 176.600 -0.499 0.000 1.051 193 E CA -2.317 53.829 56.400 -0.423 0.000 0.884 193 E CB -0.652 28.735 29.700 -0.522 0.000 1.006 193 E HN 0.259 nan 8.360 nan 0.000 0.417 194 P HA 0.098 nan 4.420 nan 0.000 0.278 194 P C -1.273 175.610 177.300 -0.694 0.000 1.238 194 P CA -0.208 62.469 63.100 -0.705 0.000 0.794 194 P CB 0.393 31.740 31.700 -0.588 0.000 0.955 195 Y N 1.636 121.779 120.300 -0.262 0.000 2.364 195 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 195 Y C 0.484 176.359 175.900 -0.042 0.000 0.975 195 Y CA -0.810 57.251 58.100 -0.066 0.000 1.089 195 Y CB 1.593 40.120 38.460 0.112 0.000 1.192 195 Y HN 0.121 nan 8.280 nan 0.000 0.454 196 I N 3.173 123.828 120.570 0.142 0.000 2.530 196 I HA 0.421 4.591 4.170 -0.000 0.000 0.297 196 I C -0.722 175.501 176.117 0.176 0.000 1.011 196 I CA -0.973 60.390 61.300 0.105 0.000 1.107 196 I CB 1.457 39.491 38.000 0.056 0.000 1.285 196 I HN 0.744 nan 8.210 nan 0.000 0.436 197 D N 3.455 123.935 120.400 0.134 0.000 2.596 197 D HA 0.596 5.236 4.640 -0.000 0.000 0.262 197 D C -1.395 174.954 176.300 0.081 0.000 1.210 197 D CA -0.627 53.434 54.000 0.101 0.000 0.873 197 D CB 2.079 42.933 40.800 0.090 0.000 1.408 197 D HN 0.121 nan 8.370 nan 0.000 0.441 198 V N 1.100 121.070 119.914 0.092 0.000 2.384 198 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 198 V C -0.597 175.562 176.094 0.108 0.000 1.020 198 V CA -0.805 61.564 62.300 0.116 0.000 0.850 198 V CB 1.042 32.967 31.823 0.169 0.000 0.987 198 V HN 0.626 nan 8.190 nan 0.000 0.436 199 N N 4.205 122.937 118.700 0.053 0.000 2.414 199 N HA 0.349 5.089 4.740 -0.000 0.000 0.256 199 N C -0.895 174.594 175.510 -0.035 0.000 1.029 199 N CA -0.375 52.681 53.050 0.011 0.000 0.948 199 N CB 1.243 39.737 38.487 0.012 0.000 1.102 199 N HN 0.581 nan 8.380 nan 0.000 0.496 200 L N 5.181 126.343 121.223 -0.102 0.000 2.260 200 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 200 L C -1.253 175.524 176.870 -0.155 0.000 1.057 200 L CA -0.442 54.263 54.840 -0.224 0.000 0.811 200 L CB 0.870 42.633 42.059 -0.494 0.000 1.184 200 L HN 0.281 nan 8.230 nan 0.000 0.429 201 V N 6.162 126.020 119.914 -0.094 0.000 2.409 201 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 201 V C -0.431 175.657 176.094 -0.011 0.000 1.020 201 V CA -0.635 61.649 62.300 -0.026 0.000 0.848 201 V CB 1.754 33.577 31.823 0.000 0.000 0.990 201 V HN 0.510 nan 8.190 nan 0.000 0.430 202 V N 4.915 124.858 119.914 0.047 0.000 2.487 202 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 202 V C -0.121 176.118 176.094 0.241 0.000 1.028 202 V CA -0.886 61.468 62.300 0.089 0.000 0.860 202 V CB 1.882 33.720 31.823 0.026 0.000 0.991 202 V HN 0.845 nan 8.190 nan 0.000 0.427 203 K N 5.653 126.166 120.400 0.188 0.000 2.235 203 K HA 0.733 5.053 4.320 -0.000 0.000 0.266 203 K C -1.262 175.485 176.600 0.244 0.000 0.980 203 K CA -0.395 55.995 56.287 0.171 0.000 0.849 203 K CB 1.099 33.631 32.500 0.053 0.000 1.098 203 K HN 0.638 nan 8.250 nan 0.000 0.445 204 F N 1.178 121.122 119.950 -0.011 0.000 2.686 204 F HA 0.632 5.159 4.527 0.000 0.000 0.311 204 F C -1.300 174.530 175.800 0.050 0.000 1.128 204 F CA -1.262 56.744 58.000 0.009 0.000 0.946 204 F CB 1.183 40.189 39.000 0.009 0.000 1.336 204 F HN 0.522 nan 8.300 nan 0.000 0.457 205 R N 0.062 120.660 120.500 0.164 0.000 2.734 205 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 205 R C -1.722 174.756 176.300 0.296 0.000 1.021 205 R CA -1.066 55.094 56.100 0.100 0.000 0.893 205 R CB 1.734 32.041 30.300 0.011 0.000 1.244 205 R HN 0.766 nan 8.270 nan 0.000 0.464 206 E N 1.669 122.014 120.200 0.242 0.000 2.414 206 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 206 E C -0.285 176.342 176.600 0.045 0.000 1.000 206 E CA 0.059 56.533 56.400 0.122 0.000 0.914 206 E CB 0.914 30.648 29.700 0.057 0.000 0.948 206 E HN 0.237 nan 8.360 nan 0.000 0.444 207 R N 0.000 120.491 120.500 -0.016 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 207 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535