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 3cqp_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGCTSAG PHFNPLSRKH GGPKDEERHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLACGVIGI DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.759 174.700 0.099 0.000 1.109 2 T CA 0.000 62.138 62.100 0.064 0.000 1.349 2 T CB 0.000 68.896 68.868 0.046 0.000 0.612 3 K N 0.734 121.191 120.400 0.094 0.000 2.375 3 K HA 0.921 5.241 4.320 -0.000 0.000 0.249 3 K C -0.838 175.818 176.600 0.093 0.000 0.942 3 K CA -0.920 55.443 56.287 0.127 0.000 0.806 3 K CB 2.568 35.144 32.500 0.127 0.000 1.227 3 K HN 0.757 nan 8.250 nan 0.000 0.430 4 A N 1.106 124.004 122.820 0.131 0.000 2.569 4 A HA 0.868 5.188 4.320 -0.000 0.000 0.290 4 A C -1.672 176.017 177.584 0.175 0.000 1.136 4 A CA -0.741 51.357 52.037 0.102 0.000 0.710 4 A CB 2.018 21.010 19.000 -0.014 0.000 1.303 4 A HN 0.409 nan 8.150 nan 0.000 0.413 5 V N -1.019 118.979 119.914 0.140 0.000 3.120 5 V HA 0.662 4.782 4.120 -0.000 0.000 0.303 5 V C -1.571 174.593 176.094 0.117 0.000 1.238 5 V CA -0.236 62.127 62.300 0.105 0.000 1.008 5 V CB 1.846 33.666 31.823 -0.005 0.000 1.064 5 V HN 1.784 nan 8.190 nan 0.000 0.434 6 C N 5.057 124.420 119.300 0.105 0.000 2.551 6 C HA 0.763 5.223 4.460 -0.000 0.000 0.332 6 C C -0.847 174.162 174.990 0.031 0.000 1.139 6 C CA -0.344 58.728 59.018 0.090 0.000 1.328 6 C CB 0.874 28.726 27.740 0.187 0.000 1.903 6 C HN 0.811 nan 8.230 nan 0.000 0.459 7 V N 7.607 127.530 119.914 0.014 0.000 2.348 7 V HA 0.328 4.448 4.120 -0.000 0.000 0.270 7 V C 0.133 176.230 176.094 0.005 0.000 1.037 7 V CA -0.090 62.210 62.300 -0.000 0.000 0.872 7 V CB 0.939 32.757 31.823 -0.007 0.000 1.002 7 V HN 0.733 nan 8.190 nan 0.000 0.464 8 L N 7.064 128.291 121.223 0.006 0.000 2.290 8 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 8 L C 0.248 177.113 176.870 -0.010 0.000 1.078 8 L CA -0.093 54.751 54.840 0.006 0.000 0.815 8 L CB 0.691 42.764 42.059 0.024 0.000 1.162 8 L HN 0.709 nan 8.230 nan 0.000 0.435 9 K N 1.874 122.265 120.400 -0.015 0.000 2.512 9 K HA 0.947 5.267 4.320 -0.000 0.000 0.263 9 K C -0.718 175.866 176.600 -0.026 0.000 0.966 9 K CA -0.959 55.316 56.287 -0.020 0.000 0.851 9 K CB 2.582 35.072 32.500 -0.017 0.000 1.395 9 K HN 0.566 nan 8.250 nan 0.000 0.440 10 G N 0.145 108.930 108.800 -0.026 0.000 2.645 10 G HA2 0.203 4.163 3.960 -0.000 0.000 0.292 10 G HA3 0.203 4.163 3.960 -0.000 0.000 0.292 10 G C -0.736 174.151 174.900 -0.022 0.000 1.415 10 G CA -0.611 44.472 45.100 -0.028 0.000 0.785 10 G HN 0.529 nan 8.290 nan 0.000 0.483 11 D N -0.308 120.080 120.400 -0.020 0.000 2.178 11 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 11 D C 1.792 178.084 176.300 -0.013 0.000 0.980 11 D CA 1.588 55.579 54.000 -0.014 0.000 0.842 11 D CB -0.089 40.705 40.800 -0.011 0.000 0.948 11 D HN 0.468 nan 8.370 nan 0.000 0.472 12 G N 0.555 109.346 108.800 -0.016 0.000 2.531 12 G HA2 0.235 4.195 3.960 -0.000 0.000 0.253 12 G HA3 0.235 4.195 3.960 -0.000 0.000 0.253 12 G C -1.587 173.302 174.900 -0.018 0.000 1.439 12 G CA -0.382 44.709 45.100 -0.014 0.000 1.056 12 G HN -0.009 nan 8.290 nan 0.000 0.555 13 P HA 0.094 nan 4.420 nan 0.000 0.245 13 P C 0.259 177.540 177.300 -0.033 0.000 1.212 13 P CA -0.019 63.067 63.100 -0.023 0.000 0.774 13 P CB 0.092 31.780 31.700 -0.020 0.000 0.999 14 V N 2.641 122.531 119.914 -0.040 0.000 2.521 14 V HA 0.113 4.233 4.120 -0.000 0.000 0.286 14 V C 0.603 176.671 176.094 -0.044 0.000 1.034 14 V CA 0.423 62.690 62.300 -0.056 0.000 1.045 14 V CB -0.317 31.463 31.823 -0.071 0.000 0.974 14 V HN 0.331 nan 8.190 nan 0.000 0.480 15 Q N 3.962 123.734 119.800 -0.046 0.000 2.575 15 Q HA 0.839 5.179 4.340 -0.000 0.000 0.290 15 Q C -0.555 175.422 176.000 -0.039 0.000 0.963 15 Q CA -0.680 55.102 55.803 -0.035 0.000 0.783 15 Q CB 2.550 31.271 28.738 -0.029 0.000 1.467 15 Q HN 0.847 nan 8.270 nan 0.000 0.402 16 G N 0.279 109.060 108.800 -0.031 0.000 2.342 16 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 16 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 16 G C -1.910 172.969 174.900 -0.035 0.000 1.313 16 G CA -0.823 44.254 45.100 -0.038 0.000 0.830 16 G HN 0.583 nan 8.290 nan 0.000 0.506 17 I N 0.584 121.121 120.570 -0.056 0.000 2.569 17 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 17 I C -0.961 175.074 176.117 -0.136 0.000 1.088 17 I CA -0.831 60.423 61.300 -0.076 0.000 1.047 17 I CB 2.146 40.097 38.000 -0.080 0.000 1.237 17 I HN 0.193 nan 8.210 nan 0.000 0.421 18 I N 5.474 125.952 120.570 -0.154 0.000 2.465 18 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 18 I C -0.497 175.332 176.117 -0.480 0.000 1.014 18 I CA -0.652 60.465 61.300 -0.304 0.000 1.093 18 I CB 1.753 39.653 38.000 -0.166 0.000 1.267 18 I HN 0.538 nan 8.210 nan 0.000 0.431 19 N N 5.670 123.853 118.700 -0.861 0.000 2.456 19 N HA 0.601 5.341 4.740 -0.000 0.000 0.296 19 N C -1.258 173.643 175.510 -1.015 0.000 1.102 19 N CA -0.275 52.163 53.050 -1.020 0.000 0.924 19 N CB 2.238 39.579 38.487 -1.909 0.000 1.186 19 N HN 0.236 nan 8.380 nan 0.000 0.492 20 F N 0.153 119.908 119.950 -0.325 0.000 2.551 20 F HA 0.381 4.908 4.527 -0.000 0.000 0.316 20 F C 0.366 176.247 175.800 0.135 0.000 1.089 20 F CA -0.720 57.269 58.000 -0.018 0.000 0.915 20 F CB 2.164 41.162 39.000 -0.004 0.000 1.186 20 F HN 0.324 nan 8.300 nan 0.000 0.456 21 E N 2.165 122.641 120.200 0.460 0.000 2.304 21 E HA 0.301 4.651 4.350 -0.000 0.000 0.277 21 E C -1.830 174.919 176.600 0.248 0.000 0.898 21 E CA -0.692 55.924 56.400 0.360 0.000 0.764 21 E CB 2.063 32.026 29.700 0.439 0.000 1.216 21 E HN 0.720 nan 8.360 nan 0.000 0.419 22 Q N 4.183 124.086 119.800 0.173 0.000 2.337 22 Q HA 0.270 4.610 4.340 -0.000 0.000 0.264 22 Q C -0.086 175.968 176.000 0.089 0.000 1.007 22 Q CA -0.356 55.521 55.803 0.122 0.000 0.727 22 Q CB 1.190 29.992 28.738 0.107 0.000 1.256 22 Q HN 0.538 nan 8.270 nan 0.000 0.467 23 K N 1.603 122.047 120.400 0.073 0.000 2.155 23 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 23 K C -0.309 176.316 176.600 0.042 0.000 1.052 23 K CA 1.081 57.400 56.287 0.052 0.000 0.948 23 K CB 0.377 32.900 32.500 0.038 0.000 0.728 23 K HN 0.561 nan 8.250 nan 0.000 0.448 24 E N -0.854 119.371 120.200 0.042 0.000 2.343 24 E HA 0.108 4.458 4.350 -0.000 0.000 0.270 24 E C -0.015 176.606 176.600 0.035 0.000 0.895 24 E CA -0.349 56.071 56.400 0.033 0.000 0.767 24 E CB 1.897 31.613 29.700 0.027 0.000 1.248 24 E HN -0.175 nan 8.360 nan 0.000 0.440 25 S N 1.988 117.704 115.700 0.027 0.000 2.381 25 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 25 S C 0.688 175.305 174.600 0.028 0.000 1.052 25 S CA 2.025 60.240 58.200 0.025 0.000 1.068 25 S CB -0.315 62.895 63.200 0.017 0.000 0.918 25 S HN 0.589 nan 8.310 nan 0.000 0.448 26 N N 0.452 119.168 118.700 0.028 0.000 2.401 26 N HA 0.320 5.060 4.740 -0.000 0.000 0.264 26 N C -0.005 175.526 175.510 0.036 0.000 1.238 26 N CA -0.159 52.910 53.050 0.031 0.000 0.889 26 N CB 0.912 39.413 38.487 0.024 0.000 1.196 26 N HN 0.389 nan 8.380 nan 0.000 0.511 27 G N 1.248 110.073 108.800 0.041 0.000 2.502 27 G HA2 0.344 4.304 3.960 -0.000 0.000 0.305 27 G HA3 0.344 4.304 3.960 -0.000 0.000 0.305 27 G C -2.404 172.530 174.900 0.057 0.000 1.190 27 G CA -0.968 44.159 45.100 0.044 0.000 0.933 27 G HN -0.068 nan 8.290 nan 0.000 0.503 28 P HA 0.175 nan 4.420 nan 0.000 0.270 28 P C -0.579 176.781 177.300 0.099 0.000 1.223 28 P CA -0.194 62.949 63.100 0.072 0.000 0.785 28 P CB 1.226 32.961 31.700 0.059 0.000 0.923 29 V N 3.406 123.398 119.914 0.129 0.000 2.347 29 V HA 0.194 4.314 4.120 -0.000 0.000 0.280 29 V C 0.637 176.855 176.094 0.205 0.000 1.021 29 V CA -0.678 61.733 62.300 0.185 0.000 0.847 29 V CB 1.075 33.032 31.823 0.223 0.000 0.990 29 V HN 0.420 nan 8.190 nan 0.000 0.444 30 K N 3.838 124.375 120.400 0.228 0.000 2.276 30 K HA 0.512 4.832 4.320 -0.000 0.000 0.283 30 K C -0.697 176.123 176.600 0.366 0.000 1.044 30 K CA -0.266 56.173 56.287 0.253 0.000 0.944 30 K CB 1.881 34.487 32.500 0.177 0.000 1.012 30 K HN 0.421 nan 8.250 nan 0.000 0.472 31 V N 4.206 124.285 119.914 0.274 0.000 2.407 31 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 31 V C -0.850 175.359 176.094 0.192 0.000 1.018 31 V CA -0.892 61.439 62.300 0.052 0.000 0.842 31 V CB 0.730 32.547 31.823 -0.009 0.000 0.996 31 V HN 0.924 nan 8.190 nan 0.000 0.426 32 W N 3.749 124.938 121.300 -0.185 0.000 3.213 32 W HA 0.937 5.597 4.660 -0.000 0.000 0.318 32 W C -0.116 176.329 176.519 -0.123 0.000 1.248 32 W CA -0.036 57.237 57.345 -0.120 0.000 1.187 32 W CB 1.357 30.773 29.460 -0.075 0.000 1.403 32 W HN 0.988 nan 8.180 nan 0.000 0.556 33 G N 0.990 109.759 108.800 -0.052 0.000 2.398 33 G HA2 0.540 4.500 3.960 -0.000 0.000 0.251 33 G HA3 0.540 4.500 3.960 -0.000 0.000 0.251 33 G C -1.025 173.838 174.900 -0.062 0.000 1.277 33 G CA -0.203 44.815 45.100 -0.135 0.000 0.927 33 G HN 1.669 nan 8.290 nan 0.000 0.477 34 S N -1.245 114.404 115.700 -0.086 0.000 2.570 34 S HA 0.816 5.286 4.470 -0.000 0.000 0.270 34 S C -1.229 173.319 174.600 -0.088 0.000 1.149 34 S CA -0.778 57.375 58.200 -0.078 0.000 0.837 34 S CB 1.958 65.131 63.200 -0.044 0.000 1.124 34 S HN 1.124 nan 8.310 nan 0.000 0.465 35 I N 1.464 121.974 120.570 -0.100 0.000 2.619 35 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 35 I C -0.499 175.562 176.117 -0.093 0.000 1.100 35 I CA -0.735 60.506 61.300 -0.097 0.000 1.043 35 I CB 2.433 40.357 38.000 -0.126 0.000 1.239 35 I HN 0.924 nan 8.210 nan 0.000 0.420 36 K N 2.674 123.027 120.400 -0.077 0.000 2.331 36 K HA 0.856 5.176 4.320 -0.000 0.000 0.238 36 K C 0.591 177.146 176.600 -0.075 0.000 1.058 36 K CA -0.414 55.831 56.287 -0.070 0.000 0.871 36 K CB 1.837 34.309 32.500 -0.047 0.000 1.292 36 K HN 0.733 nan 8.250 nan 0.000 0.470 37 G N -0.050 108.713 108.800 -0.061 0.000 2.159 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 37 G C -0.231 174.625 174.900 -0.073 0.000 0.977 37 G CA 0.362 45.429 45.100 -0.054 0.000 0.652 37 G HN 0.339 nan 8.290 nan 0.000 0.531 38 L N 1.512 122.667 121.223 -0.114 0.000 2.399 38 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 38 L C 1.483 178.340 176.870 -0.022 0.000 1.114 38 L CA -0.289 54.441 54.840 -0.184 0.000 0.804 38 L CB 1.061 42.876 42.059 -0.407 0.000 1.146 38 L HN 0.332 nan 8.230 nan 0.000 0.451 39 T N -1.428 113.188 114.554 0.103 0.000 2.916 39 T HA 0.069 4.419 4.350 -0.000 0.000 0.303 39 T C 0.079 174.923 174.700 0.240 0.000 1.025 39 T CA -0.738 61.465 62.100 0.171 0.000 1.142 39 T CB 0.788 69.763 68.868 0.177 0.000 0.947 39 T HN 0.648 nan 8.240 nan 0.000 0.544 40 E N 1.574 121.844 120.200 0.117 0.000 2.529 40 E HA 0.347 4.697 4.350 -0.000 0.000 0.259 40 E C 0.816 177.461 176.600 0.075 0.000 0.966 40 E CA 0.889 57.341 56.400 0.087 0.000 0.937 40 E CB -0.592 29.134 29.700 0.043 0.000 0.923 40 E HN 1.122 nan 8.360 nan 0.000 0.468 41 G N 2.747 111.586 108.800 0.065 0.000 2.318 41 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.367 41 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.367 41 G C -1.017 173.869 174.900 -0.025 0.000 1.260 41 G CA -0.533 44.563 45.100 -0.006 0.000 1.055 41 G HN 0.529 nan 8.290 nan 0.000 0.484 42 L N 1.272 122.420 121.223 -0.125 0.000 2.312 42 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 42 L C -0.118 176.571 176.870 -0.302 0.000 1.070 42 L CA -0.713 54.063 54.840 -0.105 0.000 0.805 42 L CB 1.245 43.273 42.059 -0.050 0.000 1.174 42 L HN 0.537 nan 8.230 nan 0.000 0.434 43 H N 1.617 120.701 119.070 0.024 0.000 2.689 43 H HA 0.219 4.775 4.556 -0.000 0.000 0.346 43 H C 0.064 175.438 175.328 0.076 0.000 1.037 43 H CA -0.592 55.491 56.048 0.058 0.000 1.234 43 H CB 2.164 31.951 29.762 0.041 0.000 1.572 43 H HN 0.802 nan 8.280 nan 0.000 0.524 44 G N 1.780 110.694 108.800 0.190 0.000 2.414 44 G HA2 0.144 4.104 3.960 -0.000 0.000 0.236 44 G HA3 0.144 4.104 3.960 -0.000 0.000 0.236 44 G C -0.927 173.983 174.900 0.017 0.000 1.293 44 G CA 0.193 45.329 45.100 0.060 0.000 0.869 44 G HN 0.395 nan 8.290 nan 0.000 0.556 45 F N 2.464 122.096 119.950 -0.530 0.000 2.745 45 F HA 0.473 5.000 4.527 -0.000 0.000 0.343 45 F C -0.547 175.022 175.800 -0.386 0.000 1.196 45 F CA -1.037 56.783 58.000 -0.300 0.000 1.021 45 F CB 1.084 40.036 39.000 -0.081 0.000 1.297 45 F HN 0.642 nan 8.300 nan 0.000 0.486 46 H N 2.821 121.857 119.070 -0.056 0.000 2.895 46 H HA 0.673 5.229 4.556 -0.000 0.000 0.373 46 H C -1.215 174.073 175.328 -0.066 0.000 1.174 46 H CA -1.416 54.548 56.048 -0.139 0.000 1.144 46 H CB 2.039 31.608 29.762 -0.321 0.000 1.793 46 H HN 0.214 nan 8.280 nan 0.000 0.551 47 V N 2.778 122.730 119.914 0.063 0.000 2.461 47 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 47 V C 0.239 176.419 176.094 0.142 0.000 1.047 47 V CA -0.335 62.018 62.300 0.088 0.000 0.955 47 V CB 0.209 32.055 31.823 0.038 0.000 0.988 47 V HN 0.725 nan 8.190 nan 0.000 0.471 48 H N 2.581 121.673 119.070 0.036 0.000 2.496 48 H HA 0.233 4.789 4.556 -0.000 0.000 0.342 48 H C 0.856 176.138 175.328 -0.076 0.000 1.170 48 H CA -0.450 55.630 56.048 0.052 0.000 1.274 48 H CB 2.226 32.043 29.762 0.092 0.000 1.538 48 H HN 0.760 nan 8.280 nan 0.000 0.542 49 E N 1.773 121.922 120.200 -0.085 0.000 2.058 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 49 E C -0.446 175.822 176.600 -0.553 0.000 0.997 49 E CA 1.227 57.375 56.400 -0.419 0.000 0.801 49 E CB 0.228 29.447 29.700 -0.803 0.000 0.746 49 E HN 0.246 nan 8.360 nan 0.000 0.450 50 F N -0.914 119.052 119.950 0.027 0.000 2.450 50 F HA 0.418 4.945 4.527 -0.000 0.000 0.332 50 F C 1.017 176.799 175.800 -0.029 0.000 1.093 50 F CA -0.713 57.279 58.000 -0.014 0.000 1.003 50 F CB 1.739 40.744 39.000 0.008 0.000 1.151 50 F HN -0.128 nan 8.300 nan 0.000 0.474 51 G N 0.880 109.763 108.800 0.138 0.000 3.530 51 G HA2 0.050 4.010 3.960 -0.000 0.000 0.269 51 G HA3 0.050 4.010 3.960 -0.000 0.000 0.269 51 G C -0.667 174.266 174.900 0.055 0.000 1.314 51 G CA -0.110 45.021 45.100 0.051 0.000 1.441 51 G HN 0.496 nan 8.290 nan 0.000 0.595 52 D N 0.144 120.597 120.400 0.090 0.000 2.427 52 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 52 D C 0.301 176.618 176.300 0.029 0.000 1.076 52 D CA -0.492 53.532 54.000 0.039 0.000 0.849 52 D CB 0.389 41.197 40.800 0.012 0.000 1.052 52 D HN 0.195 nan 8.370 nan 0.000 0.515 53 N N 1.820 120.525 118.700 0.007 0.000 2.328 53 N HA -0.009 4.730 4.740 -0.000 0.000 0.247 53 N C 1.183 176.688 175.510 -0.008 0.000 1.165 53 N CA 0.002 53.051 53.050 -0.001 0.000 0.873 53 N CB 0.772 39.255 38.487 -0.007 0.000 1.125 53 N HN 0.411 nan 8.380 nan 0.000 0.513 54 T N -2.581 111.966 114.554 -0.010 0.000 2.962 54 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 54 T C 1.310 176.002 174.700 -0.013 0.000 1.088 54 T CA 0.528 62.619 62.100 -0.015 0.000 1.127 54 T CB 0.083 68.939 68.868 -0.021 0.000 0.883 54 T HN 0.091 nan 8.240 nan 0.000 0.493 55 A N 0.443 123.257 122.820 -0.010 0.000 2.793 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.301 55 A C 1.250 178.829 177.584 -0.008 0.000 1.172 55 A CA 0.017 52.049 52.037 -0.008 0.000 0.973 55 A CB -0.843 18.154 19.000 -0.006 0.000 1.164 55 A HN 1.136 nan 8.150 nan 0.000 0.542 56 G N -0.775 108.018 108.800 -0.011 0.000 2.539 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 56 G C 1.019 175.906 174.900 -0.022 0.000 1.233 56 G CA 0.028 45.118 45.100 -0.018 0.000 0.936 56 G HN 0.805 nan 8.290 nan 0.000 0.571 57 C N 0.650 119.927 119.300 -0.039 0.000 2.448 57 C HA 0.137 4.597 4.460 -0.000 0.000 0.280 57 C C 3.132 178.094 174.990 -0.047 0.000 1.398 57 C CA 1.802 60.780 59.018 -0.068 0.000 1.774 57 C CB -1.628 26.044 27.740 -0.113 0.000 1.888 57 C HN 0.858 nan 8.230 nan 0.000 0.519 58 T N 1.859 116.404 114.554 -0.015 0.000 2.699 58 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 58 T C 1.839 176.567 174.700 0.047 0.000 1.036 58 T CA 2.123 64.233 62.100 0.017 0.000 1.147 58 T CB -0.457 68.420 68.868 0.016 0.000 0.862 58 T HN 0.761 nan 8.240 nan 0.000 0.446 59 S N 1.473 117.195 115.700 0.037 0.000 2.607 59 S HA 0.315 4.785 4.470 -0.000 0.000 0.224 59 S C 2.123 176.804 174.600 0.135 0.000 0.969 59 S CA 0.386 58.620 58.200 0.056 0.000 0.927 59 S CB -0.373 62.836 63.200 0.014 0.000 0.772 59 S HN 0.525 nan 8.310 nan 0.000 0.533 60 A N 1.513 124.413 122.820 0.133 0.000 2.168 60 A HA 0.479 4.799 4.320 -0.000 0.000 0.215 60 A C 1.635 179.426 177.584 0.344 0.000 1.152 60 A CA 0.701 52.856 52.037 0.196 0.000 0.716 60 A CB -1.316 17.710 19.000 0.044 0.000 0.794 60 A HN 1.351 nan 8.150 nan 0.000 0.465 61 G N -0.764 108.248 108.800 0.355 0.000 2.598 61 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 61 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 61 G C -2.457 172.629 174.900 0.310 0.000 1.302 61 G CA -0.129 45.188 45.100 0.361 0.000 0.903 61 G HN 0.518 nan 8.290 nan 0.000 0.575 62 P HA 0.297 nan 4.420 nan 0.000 0.293 62 P C -0.044 177.147 177.300 -0.183 0.000 1.304 62 P CA -0.514 62.572 63.100 -0.023 0.000 0.767 62 P CB 0.253 31.874 31.700 -0.132 0.000 1.247 63 H N -1.036 117.704 119.070 -0.550 0.000 2.972 63 H HA -0.033 4.523 4.556 -0.000 0.000 0.343 63 H C 0.010 175.123 175.328 -0.358 0.000 1.054 63 H CA -0.522 55.173 56.048 -0.588 0.000 1.412 63 H CB -0.087 29.376 29.762 -0.498 0.000 1.385 63 H HN 0.285 nan 8.280 nan 0.000 0.600 64 F N 3.727 123.541 119.950 -0.227 0.000 2.519 64 F HA 0.008 4.535 4.527 -0.000 0.000 0.375 64 F C 0.156 175.849 175.800 -0.178 0.000 1.084 64 F CA -0.614 57.262 58.000 -0.207 0.000 1.147 64 F CB -0.109 38.803 39.000 -0.147 0.000 1.088 64 F HN 0.465 nan 8.300 nan 0.000 0.555 65 N N 8.033 126.418 118.700 -0.525 0.000 2.687 65 N HA 0.322 5.061 4.740 -0.000 0.000 0.275 65 N C -2.141 173.081 175.510 -0.481 0.000 1.789 65 N CA -1.573 51.189 53.050 -0.480 0.000 0.806 65 N CB 0.542 38.782 38.487 -0.412 0.000 1.256 65 N HN 0.266 nan 8.380 nan 0.000 0.500 66 P HA -0.041 nan 4.420 nan 0.000 0.226 66 P C 0.804 177.853 177.300 -0.418 0.000 1.153 66 P CA 0.719 63.493 63.100 -0.544 0.000 0.777 66 P CB 0.557 31.786 31.700 -0.785 0.000 0.794 67 L N -1.014 119.974 121.223 -0.392 0.000 2.607 67 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 67 L C 0.415 177.204 176.870 -0.135 0.000 1.123 67 L CA -0.029 54.669 54.840 -0.237 0.000 0.890 67 L CB -0.581 41.350 42.059 -0.212 0.000 1.103 67 L HN -0.160 nan 8.230 nan 0.000 0.468 68 S N 0.774 116.397 115.700 -0.129 0.000 3.628 68 S HA -0.177 4.293 4.470 -0.000 0.000 0.373 68 S C 0.450 175.034 174.600 -0.026 0.000 0.968 68 S CA 0.683 58.842 58.200 -0.068 0.000 1.215 68 S CB -1.074 62.093 63.200 -0.055 0.000 0.912 68 S HN 0.495 nan 8.310 nan 0.000 0.495 69 R N 0.324 120.829 120.500 0.008 0.000 2.810 69 R HA 0.545 4.885 4.340 -0.000 0.000 0.245 69 R C 0.217 176.550 176.300 0.054 0.000 1.168 69 R CA -1.012 55.093 56.100 0.008 0.000 1.096 69 R CB 0.836 31.111 30.300 -0.042 0.000 1.259 69 R HN 0.159 nan 8.270 nan 0.000 0.518 70 K N 0.499 120.864 120.400 -0.059 0.000 2.126 70 K HA 0.099 4.419 4.320 -0.000 0.000 0.257 70 K C -0.295 176.022 176.600 -0.472 0.000 1.007 70 K CA -0.442 55.772 56.287 -0.121 0.000 0.928 70 K CB 0.562 33.016 32.500 -0.077 0.000 1.013 70 K HN 0.426 nan 8.250 nan 0.000 0.473 71 H N -0.427 118.250 119.070 -0.655 0.000 2.897 71 H HA 0.192 4.748 4.556 -0.000 0.000 0.347 71 H C 0.270 175.395 175.328 -0.338 0.000 1.068 71 H CA 1.384 56.988 56.048 -0.740 0.000 1.426 71 H CB 0.548 30.143 29.762 -0.279 0.000 1.410 71 H HN 0.675 nan 8.280 nan 0.000 0.597 72 G N 1.268 109.535 108.800 -0.889 0.000 3.111 72 G HA2 0.491 4.451 3.960 -0.000 0.000 0.158 72 G HA3 0.491 4.451 3.960 -0.000 0.000 0.158 72 G C 0.212 174.797 174.900 -0.524 0.000 1.161 72 G CA -0.022 44.758 45.100 -0.533 0.000 1.025 72 G HN 1.012 nan 8.290 nan 0.000 0.619 73 G N -0.846 107.803 108.800 -0.250 0.000 4.359 73 G HA2 0.221 4.181 3.960 -0.000 0.000 0.184 73 G HA3 0.221 4.181 3.960 -0.000 0.000 0.184 73 G C -2.674 172.192 174.900 -0.056 0.000 1.095 73 G CA 0.257 45.283 45.100 -0.124 0.000 0.970 73 G HN 0.636 nan 8.290 nan 0.000 0.317 74 P HA 0.157 nan 4.420 nan 0.000 0.260 74 P C 0.668 177.950 177.300 -0.030 0.000 1.185 74 P CA 0.379 63.464 63.100 -0.026 0.000 0.763 74 P CB 0.827 32.511 31.700 -0.027 0.000 0.776 75 K N 2.456 122.850 120.400 -0.010 0.000 2.515 75 K HA -0.119 4.201 4.320 -0.000 0.000 0.196 75 K C 0.196 176.789 176.600 -0.012 0.000 1.038 75 K CA 1.151 57.434 56.287 -0.007 0.000 0.967 75 K CB -0.247 32.262 32.500 0.014 0.000 0.780 75 K HN 0.337 nan 8.250 nan 0.000 0.483 76 D N 0.549 120.940 120.400 -0.014 0.000 2.368 76 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 76 D C -0.266 176.020 176.300 -0.024 0.000 1.112 76 D CA -0.172 53.819 54.000 -0.015 0.000 0.834 76 D CB 0.201 40.996 40.800 -0.008 0.000 0.953 76 D HN 0.309 nan 8.370 nan 0.000 0.505 77 E N -0.003 120.175 120.200 -0.037 0.000 2.433 77 E HA 0.190 4.540 4.350 -0.000 0.000 0.273 77 E C -0.884 175.675 176.600 -0.068 0.000 0.950 77 E CA -1.052 55.319 56.400 -0.047 0.000 0.796 77 E CB 1.887 31.557 29.700 -0.049 0.000 1.330 77 E HN 0.100 nan 8.360 nan 0.000 0.455 78 E N 2.037 122.193 120.200 -0.074 0.000 2.529 78 E HA -0.054 4.296 4.350 -0.000 0.000 0.259 78 E C -0.677 175.834 176.600 -0.147 0.000 0.966 78 E CA 0.532 56.876 56.400 -0.095 0.000 0.937 78 E CB 0.427 30.076 29.700 -0.085 0.000 0.923 78 E HN 0.426 nan 8.360 nan 0.000 0.468 79 R N 2.638 123.040 120.500 -0.164 0.000 2.733 79 R HA 0.344 4.684 4.340 -0.000 0.000 0.272 79 R C -0.956 175.228 176.300 -0.194 0.000 1.029 79 R CA -0.979 54.973 56.100 -0.246 0.000 0.888 79 R CB 0.518 30.700 30.300 -0.196 0.000 1.251 79 R HN 0.513 nan 8.270 nan 0.000 0.464 80 H N -0.206 118.797 119.070 -0.112 0.000 2.707 80 H HA 0.058 4.614 4.556 -0.000 0.000 0.359 80 H C 1.183 176.424 175.328 -0.146 0.000 1.113 80 H CA -0.485 55.488 56.048 -0.125 0.000 1.422 80 H CB 1.397 31.135 29.762 -0.040 0.000 1.443 80 H HN 0.282 nan 8.280 nan 0.000 0.591 81 V N 2.633 122.483 119.914 -0.107 0.000 2.324 81 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 81 V C 2.336 178.448 176.094 0.031 0.000 1.060 81 V CA 2.361 64.596 62.300 -0.109 0.000 1.042 81 V CB -0.758 30.885 31.823 -0.300 0.000 0.650 81 V HN 1.085 nan 8.190 nan 0.000 0.450 82 G N -0.605 108.237 108.800 0.070 0.000 2.776 82 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 82 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 82 G C 0.217 175.155 174.900 0.063 0.000 1.145 82 G CA -0.028 45.142 45.100 0.116 0.000 0.791 82 G HN 0.472 nan 8.290 nan 0.000 0.530 83 D N 0.709 121.146 120.400 0.060 0.000 2.348 83 D HA 0.180 4.820 4.640 -0.000 0.000 0.259 83 D C 0.831 177.190 176.300 0.099 0.000 1.296 83 D CA 0.136 54.182 54.000 0.077 0.000 0.931 83 D CB 1.224 41.977 40.800 -0.080 0.000 1.067 83 D HN 0.117 nan 8.370 nan 0.000 0.503 84 L N 2.894 124.207 121.223 0.150 0.000 3.017 84 L HA 0.241 4.581 4.340 -0.000 0.000 0.255 84 L C 1.101 178.111 176.870 0.235 0.000 1.247 84 L CA -0.356 54.585 54.840 0.168 0.000 1.038 84 L CB -0.173 41.968 42.059 0.136 0.000 1.380 84 L HN 0.320 nan 8.230 nan 0.000 0.548 85 R N -0.078 120.538 120.500 0.194 0.000 3.974 85 R HA -0.194 4.146 4.340 -0.000 0.000 0.376 85 R C -0.177 176.228 176.300 0.175 0.000 0.241 85 R CA 1.271 57.471 56.100 0.166 0.000 1.218 85 R CB -0.790 29.578 30.300 0.113 0.000 1.032 85 R HN 0.292 nan 8.270 nan 0.000 0.547 86 N N 0.637 119.414 118.700 0.128 0.000 2.272 86 N HA 0.459 5.199 4.740 -0.000 0.000 0.305 86 N C -0.841 174.677 175.510 0.013 0.000 1.103 86 N CA -0.194 52.909 53.050 0.089 0.000 0.791 86 N CB 2.351 40.874 38.487 0.060 0.000 1.356 86 N HN 0.355 nan 8.380 nan 0.000 0.486 87 V N -0.986 118.893 119.914 -0.057 0.000 2.716 87 V HA 0.678 4.798 4.120 -0.000 0.000 0.304 87 V C 0.132 176.213 176.094 -0.021 0.000 1.053 87 V CA -0.282 61.925 62.300 -0.156 0.000 0.984 87 V CB 1.499 33.082 31.823 -0.401 0.000 1.021 87 V HN 0.551 nan 8.190 nan 0.000 0.467 88 T N 3.549 118.086 114.554 -0.029 0.000 2.791 88 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 88 T C 0.068 174.780 174.700 0.021 0.000 0.999 88 T CA 0.123 62.234 62.100 0.019 0.000 0.952 88 T CB 1.093 69.962 68.868 0.001 0.000 0.938 88 T HN 1.309 nan 8.240 nan 0.000 0.444 89 A N 3.622 126.490 122.820 0.081 0.000 2.331 89 A HA 0.596 4.916 4.320 -0.000 0.000 0.283 89 A C 0.479 178.084 177.584 0.034 0.000 1.142 89 A CA -0.823 51.242 52.037 0.046 0.000 0.812 89 A CB 0.210 19.253 19.000 0.071 0.000 1.074 89 A HN 0.862 nan 8.150 nan 0.000 0.497 90 D N 1.342 121.749 120.400 0.011 0.000 2.440 90 D HA 0.082 4.722 4.640 -0.000 0.000 0.269 90 D C 1.125 177.433 176.300 0.014 0.000 1.249 90 D CA -0.006 54.000 54.000 0.009 0.000 1.055 90 D CB 0.275 41.075 40.800 0.000 0.000 1.104 90 D HN 0.544 nan 8.370 nan 0.000 0.561 91 K N -1.188 119.218 120.400 0.009 0.000 2.280 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 91 K C 0.279 176.883 176.600 0.008 0.000 1.047 91 K CA 1.240 57.533 56.287 0.010 0.000 0.942 91 K CB -0.190 32.314 32.500 0.007 0.000 0.739 91 K HN 0.234 nan 8.250 nan 0.000 0.457 92 D N 0.359 120.760 120.400 0.003 0.000 2.339 92 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 92 D C 0.799 177.096 176.300 -0.005 0.000 1.050 92 D CA 0.808 54.807 54.000 -0.001 0.000 0.856 92 D CB 0.805 41.602 40.800 -0.005 0.000 0.922 92 D HN 0.532 nan 8.370 nan 0.000 0.518 93 G N 0.762 109.561 108.800 -0.002 0.000 2.143 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 93 G C 0.306 175.186 174.900 -0.034 0.000 0.981 93 G CA 0.123 45.215 45.100 -0.012 0.000 0.665 93 G HN 0.276 nan 8.290 nan 0.000 0.528 94 V N 0.685 120.582 119.914 -0.028 0.000 2.394 94 V HA 0.748 4.868 4.120 -0.000 0.000 0.282 94 V C 0.623 176.691 176.094 -0.044 0.000 1.031 94 V CA -0.127 62.149 62.300 -0.040 0.000 0.881 94 V CB 1.592 33.398 31.823 -0.029 0.000 0.982 94 V HN 1.137 nan 8.190 nan 0.000 0.451 95 A N 3.893 126.670 122.820 -0.071 0.000 2.273 95 A HA 0.548 4.868 4.320 -0.000 0.000 0.320 95 A C -0.321 177.207 177.584 -0.092 0.000 1.358 95 A CA -0.649 51.337 52.037 -0.084 0.000 0.910 95 A CB 0.087 19.013 19.000 -0.124 0.000 1.159 95 A HN 0.766 nan 8.150 nan 0.000 0.526 96 D N 1.936 122.298 120.400 -0.063 0.000 2.312 96 D HA 0.352 4.992 4.640 -0.000 0.000 0.252 96 D C -0.307 175.954 176.300 -0.066 0.000 1.150 96 D CA 0.347 54.318 54.000 -0.049 0.000 0.870 96 D CB 1.813 42.602 40.800 -0.019 0.000 1.153 96 D HN 0.190 nan 8.370 nan 0.000 0.457 97 V N 1.729 121.603 119.914 -0.067 0.000 2.417 97 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 97 V C 0.229 176.342 176.094 0.032 0.000 1.024 97 V CA -0.454 61.796 62.300 -0.083 0.000 0.861 97 V CB 1.744 33.451 31.823 -0.193 0.000 0.985 97 V HN 0.501 nan 8.190 nan 0.000 0.436 98 S N 5.633 121.355 115.700 0.037 0.000 2.461 98 S HA 0.633 5.103 4.470 -0.000 0.000 0.216 98 S C -0.972 173.668 174.600 0.066 0.000 1.201 98 S CA -0.327 57.922 58.200 0.083 0.000 1.171 98 S CB 0.098 63.325 63.200 0.045 0.000 1.169 98 S HN 0.564 nan 8.310 nan 0.000 0.456 99 I N 2.698 123.330 120.570 0.102 0.000 2.646 99 I HA 0.530 4.700 4.170 -0.000 0.000 0.299 99 I C -0.180 176.005 176.117 0.113 0.000 1.036 99 I CA -0.644 60.718 61.300 0.103 0.000 1.074 99 I CB 2.144 40.229 38.000 0.142 0.000 1.258 99 I HN 0.491 nan 8.210 nan 0.000 0.430 100 E N 4.098 124.353 120.200 0.093 0.000 2.191 100 E HA 0.338 4.688 4.350 -0.000 0.000 0.263 100 E C -1.804 174.854 176.600 0.097 0.000 0.881 100 E CA -0.581 55.876 56.400 0.095 0.000 0.757 100 E CB 1.852 31.590 29.700 0.063 0.000 1.147 100 E HN 0.538 nan 8.360 nan 0.000 0.414 101 D N 1.557 122.028 120.400 0.118 0.000 2.350 101 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 101 D C 0.343 176.699 176.300 0.094 0.000 1.036 101 D CA -0.418 53.647 54.000 0.108 0.000 0.848 101 D CB 1.630 42.510 40.800 0.135 0.000 1.307 101 D HN 0.315 nan 8.370 nan 0.000 0.469 102 S N 1.135 116.877 115.700 0.071 0.000 2.524 102 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 102 S C 1.109 175.743 174.600 0.057 0.000 0.986 102 S CA -0.099 58.136 58.200 0.059 0.000 0.911 102 S CB 0.356 63.581 63.200 0.042 0.000 0.805 102 S HN 0.299 nan 8.310 nan 0.000 0.501 103 V N 2.287 122.238 119.914 0.061 0.000 2.788 103 V HA 0.334 4.454 4.120 -0.000 0.000 0.241 103 V C 1.274 177.413 176.094 0.075 0.000 1.083 103 V CA 0.259 62.590 62.300 0.052 0.000 1.103 103 V CB -0.331 31.508 31.823 0.027 0.000 0.800 103 V HN 0.672 nan 8.190 nan 0.000 0.476 104 I N 0.882 121.510 120.570 0.097 0.000 2.938 104 I HA 0.463 4.633 4.170 -0.000 0.000 0.285 104 I C 0.098 176.280 176.117 0.109 0.000 1.182 104 I CA 0.264 61.636 61.300 0.120 0.000 1.388 104 I CB 0.645 38.724 38.000 0.133 0.000 1.390 104 I HN 0.302 nan 8.210 nan 0.000 0.600 105 S N 3.968 119.727 115.700 0.099 0.000 2.570 105 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 105 S C -0.180 174.437 174.600 0.028 0.000 1.149 105 S CA -0.979 57.264 58.200 0.073 0.000 0.837 105 S CB 1.713 64.957 63.200 0.073 0.000 1.124 105 S HN 0.711 nan 8.310 nan 0.000 0.465 106 L N 1.163 122.398 121.223 0.020 0.000 2.693 106 L HA 0.356 4.695 4.340 -0.000 0.000 0.235 106 L C 0.689 177.552 176.870 -0.012 0.000 1.127 106 L CA 0.083 54.912 54.840 -0.020 0.000 0.914 106 L CB 0.139 42.200 42.059 0.004 0.000 1.193 106 L HN 0.904 nan 8.230 nan 0.000 0.502 107 S N -1.555 114.149 115.700 0.006 0.000 2.638 107 S HA 0.819 5.289 4.470 -0.000 0.000 0.274 107 S C 0.055 174.656 174.600 0.001 0.000 1.157 107 S CA -0.091 58.110 58.200 0.001 0.000 0.826 107 S CB 2.235 65.439 63.200 0.007 0.000 1.139 107 S HN 0.301 nan 8.310 nan 0.000 0.474 108 G N 1.281 110.075 108.800 -0.011 0.000 2.562 108 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.250 108 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.250 108 G C -1.046 173.823 174.900 -0.052 0.000 1.269 108 G CA 0.229 45.313 45.100 -0.028 0.000 0.919 108 G HN 1.021 nan 8.290 nan 0.000 0.574 109 D N 1.507 121.840 120.400 -0.111 0.000 2.414 109 D HA 0.434 5.073 4.640 -0.000 0.000 0.242 109 D C 0.988 177.184 176.300 -0.175 0.000 1.129 109 D CA 0.870 54.703 54.000 -0.278 0.000 0.885 109 D CB -0.015 40.507 40.800 -0.463 0.000 1.198 109 D HN 0.639 nan 8.370 nan 0.000 0.437 110 H N -1.608 117.531 119.070 0.115 0.000 2.770 110 H HA -0.182 4.374 4.556 -0.000 0.000 0.309 110 H C 0.511 176.000 175.328 0.268 0.000 1.206 110 H CA 0.424 56.612 56.048 0.233 0.000 1.147 110 H CB -2.338 27.482 29.762 0.097 0.000 1.422 110 H HN 0.521 nan 8.280 nan 0.000 0.420 111 C N -0.656 118.763 119.300 0.199 0.000 2.500 111 C HA 0.587 5.047 4.460 -0.000 0.000 0.367 111 C C 2.421 177.379 174.990 -0.053 0.000 1.283 111 C CA -0.217 58.848 59.018 0.079 0.000 2.456 111 C CB 0.127 27.869 27.740 0.002 0.000 2.457 111 C HN 0.602 nan 8.230 nan 0.000 0.632 112 I N -0.137 120.345 120.570 -0.146 0.000 3.956 112 I HA 0.354 4.524 4.170 -0.000 0.000 0.333 112 I C 0.200 176.114 176.117 -0.338 0.000 1.302 112 I CA -0.191 60.916 61.300 -0.322 0.000 1.122 112 I CB -0.460 37.373 38.000 -0.277 0.000 1.013 112 I HN 0.447 nan 8.210 nan 0.000 0.405 113 I N 3.806 124.227 120.570 -0.249 0.000 2.752 113 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 113 I C 1.550 177.558 176.117 -0.182 0.000 1.197 113 I CA 1.369 62.547 61.300 -0.204 0.000 1.432 113 I CB -0.380 37.541 38.000 -0.131 0.000 1.359 113 I HN 0.620 nan 8.210 nan 0.000 0.571 114 G N 6.030 114.737 108.800 -0.154 0.000 2.159 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 114 G C 0.555 175.380 174.900 -0.125 0.000 0.977 114 G CA -0.118 44.915 45.100 -0.112 0.000 0.652 114 G HN 0.606 nan 8.290 nan 0.000 0.531 115 R N -0.738 119.647 120.500 -0.191 0.000 2.867 115 R HA 0.724 5.064 4.340 -0.000 0.000 0.227 115 R C -0.514 175.715 176.300 -0.117 0.000 1.372 115 R CA -0.391 55.592 56.100 -0.194 0.000 1.083 115 R CB 0.686 30.754 30.300 -0.387 0.000 1.596 115 R HN 0.114 nan 8.270 nan 0.000 0.522 116 T N 1.580 116.097 114.554 -0.063 0.000 2.797 116 T HA 0.309 4.659 4.350 -0.000 0.000 0.279 116 T C -0.914 173.788 174.700 0.004 0.000 0.991 116 T CA -0.601 61.489 62.100 -0.017 0.000 0.979 116 T CB 1.166 70.040 68.868 0.010 0.000 0.943 116 T HN 0.147 nan 8.240 nan 0.000 0.444 117 L N 5.123 126.344 121.223 -0.003 0.000 2.276 117 L HA 0.657 4.997 4.340 -0.000 0.000 0.286 117 L C -0.937 175.927 176.870 -0.010 0.000 1.061 117 L CA -0.115 54.723 54.840 -0.005 0.000 0.807 117 L CB 0.753 42.841 42.059 0.048 0.000 1.177 117 L HN 0.427 nan 8.230 nan 0.000 0.429 118 V N 5.706 125.616 119.914 -0.006 0.000 2.588 118 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 118 V C -0.580 175.571 176.094 0.095 0.000 1.042 118 V CA -0.799 61.481 62.300 -0.033 0.000 0.877 118 V CB 1.927 33.617 31.823 -0.222 0.000 0.996 118 V HN 0.541 nan 8.190 nan 0.000 0.425 119 V N 4.801 124.767 119.914 0.086 0.000 2.435 119 V HA 0.572 4.691 4.120 -0.000 0.000 0.290 119 V C -0.379 175.744 176.094 0.048 0.000 1.030 119 V CA -0.189 62.223 62.300 0.187 0.000 0.881 119 V CB 1.381 33.300 31.823 0.159 0.000 0.983 119 V HN 0.907 nan 8.190 nan 0.000 0.445 120 H N 3.517 122.683 119.070 0.161 0.000 2.544 120 H HA 0.303 4.859 4.556 -0.000 0.000 0.342 120 H C 0.626 176.113 175.328 0.265 0.000 1.185 120 H CA -0.055 56.106 56.048 0.188 0.000 1.264 120 H CB 2.092 31.983 29.762 0.216 0.000 1.607 120 H HN 0.837 nan 8.280 nan 0.000 0.550 121 E N 1.249 121.650 120.200 0.336 0.000 2.051 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 121 E C -0.302 176.432 176.600 0.224 0.000 0.991 121 E CA 1.281 57.846 56.400 0.276 0.000 0.799 121 E CB 0.372 30.179 29.700 0.178 0.000 0.748 121 E HN 0.423 nan 8.360 nan 0.000 0.449 122 K N -0.807 119.686 120.400 0.154 0.000 2.346 122 K HA 0.561 4.881 4.320 -0.000 0.000 0.238 122 K C -0.906 175.688 176.600 -0.010 0.000 1.039 122 K CA -0.625 55.667 56.287 0.008 0.000 0.861 122 K CB 1.650 34.173 32.500 0.037 0.000 1.278 122 K HN 0.031 nan 8.250 nan 0.000 0.460 123 A N 1.136 123.924 122.820 -0.054 0.000 2.462 123 A HA 0.031 4.351 4.320 -0.000 0.000 0.243 123 A C -0.306 177.308 177.584 0.051 0.000 1.076 123 A CA 0.053 52.082 52.037 -0.013 0.000 0.773 123 A CB 0.044 19.028 19.000 -0.027 0.000 1.010 123 A HN 0.641 nan 8.150 nan 0.000 0.493 124 D N 1.297 121.756 120.400 0.097 0.000 2.317 124 D HA 0.136 4.776 4.640 -0.000 0.000 0.252 124 D C 0.263 176.647 176.300 0.139 0.000 1.174 124 D CA -0.151 53.949 54.000 0.168 0.000 0.866 124 D CB 1.049 42.022 40.800 0.288 0.000 1.127 124 D HN 0.555 nan 8.370 nan 0.000 0.467 125 D N 3.800 124.276 120.400 0.127 0.000 2.349 125 D HA -0.062 4.578 4.640 -0.000 0.000 0.224 125 D C 1.192 177.560 176.300 0.113 0.000 1.029 125 D CA -0.060 53.996 54.000 0.094 0.000 0.879 125 D CB -0.440 40.397 40.800 0.060 0.000 0.906 125 D HN 0.549 nan 8.370 nan 0.000 0.528 126 L N -1.279 120.056 121.223 0.188 0.000 4.089 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.408 126 L C 1.250 178.146 176.870 0.043 0.000 1.184 126 L CA 0.110 55.006 54.840 0.093 0.000 0.947 126 L CB -2.158 39.923 42.059 0.035 0.000 2.066 126 L HN 0.410 nan 8.230 nan 0.000 0.851 127 G N -0.291 108.624 108.800 0.192 0.000 2.168 127 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 127 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 127 G C 0.724 175.649 174.900 0.041 0.000 0.997 127 G CA 0.846 46.017 45.100 0.118 0.000 0.708 127 G HN 0.568 nan 8.290 nan 0.000 0.520 128 K N 0.058 120.482 120.400 0.040 0.000 2.393 128 K HA 0.299 4.619 4.320 -0.000 0.000 0.193 128 K C 1.822 178.432 176.600 0.017 0.000 1.026 128 K CA 0.273 56.571 56.287 0.019 0.000 1.064 128 K CB 0.478 32.987 32.500 0.016 0.000 0.833 128 K HN 0.409 nan 8.250 nan 0.000 0.521 129 G N 0.099 108.913 108.800 0.023 0.000 2.634 129 G HA2 0.244 4.204 3.960 -0.000 0.000 0.255 129 G HA3 0.244 4.204 3.960 -0.000 0.000 0.255 129 G C 0.416 175.321 174.900 0.009 0.000 1.205 129 G CA -0.464 44.645 45.100 0.015 0.000 0.884 129 G HN 0.230 nan 8.290 nan 0.000 0.549 130 G N -0.680 108.123 108.800 0.005 0.000 3.702 130 G HA2 0.351 4.311 3.960 -0.000 0.000 0.288 130 G HA3 0.351 4.311 3.960 -0.000 0.000 0.288 130 G C 0.205 175.105 174.900 0.000 0.000 1.193 130 G CA -0.382 44.719 45.100 0.002 0.000 0.952 130 G HN 0.828 nan 8.290 nan 0.000 0.544 131 N N -2.205 116.495 118.700 -0.000 0.000 2.380 131 N HA 0.330 5.070 4.740 -0.000 0.000 0.290 131 N C 0.667 176.173 175.510 -0.007 0.000 1.236 131 N CA -0.924 52.124 53.050 -0.003 0.000 0.780 131 N CB 1.409 39.894 38.487 -0.003 0.000 1.438 131 N HN -0.222 nan 8.380 nan 0.000 0.491 132 E N 0.140 120.334 120.200 -0.009 0.000 2.118 132 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 132 E C 0.728 177.314 176.600 -0.023 0.000 0.992 132 E CA 1.145 57.537 56.400 -0.013 0.000 0.804 132 E CB -0.054 29.638 29.700 -0.013 0.000 0.741 132 E HN 0.639 nan 8.360 nan 0.000 0.458 133 E N 0.603 120.786 120.200 -0.028 0.000 2.110 133 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 133 E C 2.089 178.650 176.600 -0.066 0.000 0.988 133 E CA 0.572 56.943 56.400 -0.049 0.000 0.804 133 E CB -0.272 29.405 29.700 -0.039 0.000 0.745 133 E HN 0.072 nan 8.360 nan 0.000 0.458 134 S N 0.334 116.015 115.700 -0.032 0.000 2.370 134 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 134 S C 2.137 176.747 174.600 0.017 0.000 1.033 134 S CA 2.184 60.380 58.200 -0.007 0.000 1.011 134 S CB -0.340 62.871 63.200 0.019 0.000 0.852 134 S HN 0.487 nan 8.310 nan 0.000 0.457 135 T N -1.608 112.951 114.554 0.008 0.000 3.113 135 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 135 T C 1.455 176.174 174.700 0.031 0.000 1.143 135 T CA 0.761 62.875 62.100 0.023 0.000 1.090 135 T CB -0.119 68.751 68.868 0.003 0.000 0.922 135 T HN 0.424 nan 8.240 nan 0.000 0.521 136 K N 0.330 120.710 120.400 -0.034 0.000 2.325 136 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 136 K C 2.100 178.531 176.600 -0.281 0.000 1.128 136 K CA 1.121 57.371 56.287 -0.061 0.000 0.931 136 K CB 0.592 33.036 32.500 -0.094 0.000 1.125 136 K HN 0.478 nan 8.250 nan 0.000 0.487 137 T N -3.720 110.566 114.554 -0.448 0.000 2.986 137 T HA 0.212 4.562 4.350 -0.000 0.000 0.264 137 T C 1.241 175.498 174.700 -0.739 0.000 0.964 137 T CA 0.402 62.098 62.100 -0.674 0.000 0.895 137 T CB 1.069 69.716 68.868 -0.368 0.000 1.163 137 T HN 0.272 nan 8.240 nan 0.000 0.517 138 G N 2.893 111.313 108.800 -0.632 0.000 2.153 138 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.252 138 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.252 138 G C 0.372 175.233 174.900 -0.065 0.000 0.994 138 G CA 0.145 45.113 45.100 -0.220 0.000 0.698 138 G HN 0.631 nan 8.290 nan 0.000 0.521 139 N N -2.098 116.546 118.700 -0.093 0.000 2.721 139 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 139 N C 1.407 176.921 175.510 0.007 0.000 1.072 139 N CA 1.364 54.396 53.050 -0.029 0.000 0.710 139 N CB -1.269 37.214 38.487 -0.006 0.000 0.993 139 N HN 1.506 nan 8.380 nan 0.000 0.547 140 A N -0.107 122.711 122.820 -0.003 0.000 2.206 140 A HA 0.410 4.730 4.320 -0.000 0.000 0.211 140 A C 1.570 179.246 177.584 0.153 0.000 1.158 140 A CA 1.602 53.664 52.037 0.043 0.000 0.761 140 A CB -0.161 18.820 19.000 -0.032 0.000 0.801 140 A HN 1.110 nan 8.150 nan 0.000 0.473 141 G N -0.327 108.563 108.800 0.151 0.000 2.598 141 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.244 141 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.244 141 G C 0.429 175.537 174.900 0.345 0.000 1.302 141 G CA 0.401 45.620 45.100 0.198 0.000 0.903 141 G HN 1.788 nan 8.290 nan 0.000 0.575 142 S N -0.288 115.548 115.700 0.227 0.000 2.589 142 S HA 0.519 4.989 4.470 -0.000 0.000 0.265 142 S C 0.509 175.148 174.600 0.065 0.000 1.342 142 S CA 0.566 58.858 58.200 0.153 0.000 1.005 142 S CB 0.788 64.037 63.200 0.082 0.000 0.909 142 S HN 0.826 nan 8.310 nan 0.000 0.555 143 R N 1.504 121.951 120.500 -0.089 0.000 2.198 143 R HA 0.379 4.719 4.340 -0.000 0.000 0.339 143 R C 0.446 176.659 176.300 -0.145 0.000 1.020 143 R CA -0.340 55.582 56.100 -0.296 0.000 0.864 143 R CB 0.552 30.681 30.300 -0.285 0.000 1.105 143 R HN 0.644 nan 8.270 nan 0.000 0.463 144 L N 1.373 122.523 121.223 -0.122 0.000 2.249 144 L HA 0.270 4.610 4.340 -0.000 0.000 0.207 144 L C 0.752 177.585 176.870 -0.063 0.000 1.090 144 L CA 0.436 55.241 54.840 -0.059 0.000 0.802 144 L CB 0.147 42.186 42.059 -0.033 0.000 0.947 144 L HN 0.634 nan 8.230 nan 0.000 0.453 145 A N -0.897 121.878 122.820 -0.075 0.000 2.604 145 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 145 A C -1.165 176.386 177.584 -0.057 0.000 1.067 145 A CA -0.570 51.434 52.037 -0.054 0.000 0.683 145 A CB 1.217 20.195 19.000 -0.037 0.000 1.281 145 A HN 0.232 nan 8.150 nan 0.000 0.407 146 C N -0.763 118.511 119.300 -0.044 0.000 3.321 146 C HA 1.063 5.523 4.460 -0.000 0.000 0.329 146 C C 0.092 175.071 174.990 -0.018 0.000 1.394 146 C CA -0.006 58.988 59.018 -0.040 0.000 1.291 146 C CB 1.222 28.913 27.740 -0.082 0.000 1.606 146 C HN 2.524 nan 8.230 nan 0.000 0.463 147 G N -0.161 108.635 108.800 -0.008 0.000 2.646 147 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 147 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 147 G C -1.665 173.233 174.900 -0.004 0.000 1.445 147 G CA -0.467 44.632 45.100 -0.002 0.000 0.814 147 G HN 1.324 nan 8.290 nan 0.000 0.495 148 V N 1.112 121.021 119.914 -0.010 0.000 2.583 148 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 148 V C 0.566 176.642 176.094 -0.030 0.000 1.051 148 V CA -0.325 61.961 62.300 -0.024 0.000 1.010 148 V CB 1.234 33.044 31.823 -0.023 0.000 0.988 148 V HN 0.532 nan 8.190 nan 0.000 0.478 149 I N 4.422 124.950 120.570 -0.072 0.000 2.436 149 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 149 I C 0.976 177.032 176.117 -0.101 0.000 1.083 149 I CA 0.623 61.858 61.300 -0.109 0.000 1.372 149 I CB 0.495 38.325 38.000 -0.283 0.000 1.408 149 I HN 0.743 nan 8.210 nan 0.000 0.516 150 G N 6.526 115.293 108.800 -0.054 0.000 2.473 150 G HA2 0.666 4.626 3.960 -0.000 0.000 0.321 150 G HA3 0.666 4.626 3.960 -0.000 0.000 0.321 150 G C -0.420 174.462 174.900 -0.031 0.000 1.200 150 G CA -0.848 44.227 45.100 -0.042 0.000 0.963 150 G HN 0.478 nan 8.290 nan 0.000 0.483 151 I N 1.232 121.786 120.570 -0.027 0.000 2.683 151 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 151 I C 0.957 177.078 176.117 0.006 0.000 1.175 151 I CA 0.196 61.489 61.300 -0.011 0.000 1.429 151 I CB 0.905 38.898 38.000 -0.011 0.000 1.371 151 I HN 0.495 nan 8.210 nan 0.000 0.569 152 A N 6.275 129.108 122.820 0.022 0.000 2.322 152 A HA 0.508 4.828 4.320 -0.000 0.000 0.327 152 A C -0.339 177.267 177.584 0.036 0.000 1.134 152 A CA -0.576 51.478 52.037 0.029 0.000 0.831 152 A CB 1.375 20.396 19.000 0.034 0.000 1.288 152 A HN 0.728 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481