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 3gzo_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 T N -1.818 112.765 114.554 0.048 0.000 2.971 2 T HA 0.375 4.725 4.350 0.000 0.000 0.252 2 T C 0.465 175.225 174.700 0.100 0.000 1.022 2 T CA 0.543 62.685 62.100 0.070 0.000 0.980 2 T CB -0.060 68.848 68.868 0.066 0.000 1.044 2 T HN 0.570 nan 8.240 nan 0.000 0.501 3 K N 0.813 121.266 120.400 0.088 0.000 2.316 3 K HA 0.821 5.142 4.320 0.000 0.000 0.251 3 K C -1.240 175.407 176.600 0.078 0.000 0.934 3 K CA -0.813 55.541 56.287 0.112 0.000 0.802 3 K CB 2.451 35.017 32.500 0.109 0.000 1.171 3 K HN 0.285 nan 8.250 nan 0.000 0.426 4 A N 1.306 124.193 122.820 0.111 0.000 2.569 4 A HA 0.847 5.167 4.320 0.000 0.000 0.290 4 A C -1.684 175.995 177.584 0.159 0.000 1.136 4 A CA -0.710 51.361 52.037 0.057 0.000 0.710 4 A CB 2.025 20.963 19.000 -0.103 0.000 1.303 4 A HN 0.421 nan 8.150 nan 0.000 0.413 5 V N -1.018 118.961 119.914 0.108 0.000 3.204 5 V HA 0.676 4.796 4.120 0.000 0.000 0.298 5 V C -1.623 174.535 176.094 0.107 0.000 1.328 5 V CA -0.194 62.182 62.300 0.127 0.000 1.035 5 V CB 1.848 33.680 31.823 0.015 0.000 1.095 5 V HN 1.844 nan 8.190 nan 0.000 0.442 6 C N 4.822 124.199 119.300 0.128 0.000 2.642 6 C HA 0.761 5.221 4.460 0.000 0.000 0.344 6 C C -0.948 174.065 174.990 0.039 0.000 1.110 6 C CA -0.323 58.751 59.018 0.092 0.000 1.298 6 C CB 0.859 28.712 27.740 0.188 0.000 1.827 6 C HN 0.837 nan 8.230 nan 0.000 0.467 7 V N 7.422 127.343 119.914 0.012 0.000 2.364 7 V HA 0.376 4.496 4.120 0.000 0.000 0.272 7 V C 0.091 176.184 176.094 -0.002 0.000 1.036 7 V CA -0.129 62.170 62.300 -0.003 0.000 0.880 7 V CB 1.187 33.004 31.823 -0.011 0.000 0.991 7 V HN 0.743 nan 8.190 nan 0.000 0.460 8 L N 6.123 127.346 121.223 -0.000 0.000 2.292 8 L HA 0.629 4.969 4.340 0.000 0.000 0.284 8 L C 0.051 176.911 176.870 -0.016 0.000 1.065 8 L CA -0.045 54.793 54.840 -0.003 0.000 0.806 8 L CB 1.073 43.141 42.059 0.014 0.000 1.175 8 L HN 0.599 nan 8.230 nan 0.000 0.431 9 K N 2.165 122.551 120.400 -0.024 0.000 2.527 9 K HA 0.791 5.111 4.320 0.000 0.000 0.260 9 K C -1.143 175.438 176.600 -0.032 0.000 0.937 9 K CA -0.487 55.784 56.287 -0.026 0.000 0.826 9 K CB 2.642 35.129 32.500 -0.022 0.000 1.359 9 K HN 0.684 nan 8.250 nan 0.000 0.434 10 G N 0.847 109.629 108.800 -0.030 0.000 2.749 10 G HA2 0.222 4.182 3.960 0.000 0.000 0.300 10 G HA3 0.222 4.182 3.960 0.000 0.000 0.300 10 G C -0.724 174.163 174.900 -0.022 0.000 1.352 10 G CA -0.460 44.622 45.100 -0.030 0.000 0.789 10 G HN 0.581 nan 8.290 nan 0.000 0.509 11 D N -0.264 120.124 120.400 -0.019 0.000 2.349 11 D HA 0.187 4.828 4.640 0.000 0.000 0.224 11 D C 1.297 177.591 176.300 -0.010 0.000 1.029 11 D CA 0.913 54.905 54.000 -0.013 0.000 0.879 11 D CB 0.665 41.460 40.800 -0.009 0.000 0.906 11 D HN 0.446 nan 8.370 nan 0.000 0.528 12 G N 0.607 109.399 108.800 -0.013 0.000 3.119 12 G HA2 0.357 4.317 3.960 0.000 0.000 0.206 12 G HA3 0.357 4.317 3.960 0.000 0.000 0.206 12 G C -1.788 173.103 174.900 -0.015 0.000 1.313 12 G CA -0.612 44.481 45.100 -0.011 0.000 1.010 12 G HN -0.135 nan 8.290 nan 0.000 0.578 13 P HA 0.130 nan 4.420 nan 0.000 0.231 13 P C 0.424 177.708 177.300 -0.027 0.000 1.168 13 P CA -0.041 63.049 63.100 -0.018 0.000 0.779 13 P CB 0.079 31.771 31.700 -0.015 0.000 0.844 14 V N 2.609 122.502 119.914 -0.035 0.000 2.493 14 V HA 0.048 4.168 4.120 0.000 0.000 0.292 14 V C 0.519 176.589 176.094 -0.040 0.000 1.016 14 V CA 0.558 62.828 62.300 -0.050 0.000 1.097 14 V CB -0.826 30.956 31.823 -0.068 0.000 0.947 14 V HN 0.309 nan 8.190 nan 0.000 0.479 15 Q N 3.910 123.686 119.800 -0.039 0.000 2.435 15 Q HA 0.849 5.190 4.340 0.000 0.000 0.282 15 Q C -0.502 175.479 176.000 -0.031 0.000 1.020 15 Q CA -0.814 54.971 55.803 -0.030 0.000 0.820 15 Q CB 2.655 31.378 28.738 -0.025 0.000 1.436 15 Q HN 0.764 nan 8.270 nan 0.000 0.395 16 G N 0.619 109.405 108.800 -0.024 0.000 2.548 16 G HA2 0.611 4.571 3.960 0.000 0.000 0.301 16 G HA3 0.611 4.571 3.960 0.000 0.000 0.301 16 G C -1.791 173.093 174.900 -0.026 0.000 1.349 16 G CA -0.843 44.241 45.100 -0.027 0.000 0.792 16 G HN 0.554 nan 8.290 nan 0.000 0.481 17 I N 0.821 121.364 120.570 -0.045 0.000 2.499 17 I HA 0.415 4.585 4.170 0.000 0.000 0.288 17 I C -0.944 175.102 176.117 -0.119 0.000 1.048 17 I CA -0.782 60.480 61.300 -0.064 0.000 1.062 17 I CB 2.031 39.988 38.000 -0.073 0.000 1.238 17 I HN 0.153 nan 8.210 nan 0.000 0.426 18 I N 5.136 125.634 120.570 -0.119 0.000 2.433 18 I HA 0.370 4.540 4.170 0.000 0.000 0.292 18 I C -0.447 175.431 176.117 -0.398 0.000 1.001 18 I CA -0.667 60.478 61.300 -0.258 0.000 1.119 18 I CB 1.652 39.576 38.000 -0.127 0.000 1.289 18 I HN 0.577 nan 8.210 nan 0.000 0.438 19 N N 5.335 123.556 118.700 -0.799 0.000 2.466 19 N HA 0.696 5.436 4.740 0.000 0.000 0.294 19 N C -1.296 173.666 175.510 -0.913 0.000 1.129 19 N CA -0.351 52.172 53.050 -0.879 0.000 0.931 19 N CB 1.555 39.100 38.487 -1.569 0.000 1.193 19 N HN 0.230 nan 8.380 nan 0.000 0.500 20 F N -0.022 119.762 119.950 -0.277 0.000 2.551 20 F HA 0.482 5.009 4.527 0.000 0.000 0.316 20 F C 0.035 175.920 175.800 0.142 0.000 1.089 20 F CA -0.783 57.218 58.000 0.002 0.000 0.915 20 F CB 2.018 41.025 39.000 0.012 0.000 1.186 20 F HN 0.372 nan 8.300 nan 0.000 0.456 21 E N 1.900 122.369 120.200 0.449 0.000 2.321 21 E HA 0.344 4.694 4.350 0.000 0.000 0.278 21 E C -1.884 174.862 176.600 0.244 0.000 0.902 21 E CA -0.690 55.917 56.400 0.346 0.000 0.758 21 E CB 2.120 32.064 29.700 0.407 0.000 1.213 21 E HN 0.723 nan 8.360 nan 0.000 0.426 22 Q N 4.077 123.982 119.800 0.174 0.000 2.303 22 Q HA 0.286 4.626 4.340 0.000 0.000 0.267 22 Q C -0.330 175.725 176.000 0.092 0.000 1.011 22 Q CA -0.380 55.499 55.803 0.127 0.000 0.740 22 Q CB 1.285 30.093 28.738 0.117 0.000 1.250 22 Q HN 0.574 nan 8.270 nan 0.000 0.458 23 K N 1.572 122.017 120.400 0.074 0.000 2.243 23 K HA 0.006 4.326 4.320 0.000 0.000 0.201 23 K C -0.023 176.603 176.600 0.044 0.000 1.051 23 K CA 0.724 57.043 56.287 0.054 0.000 0.970 23 K CB 0.468 32.992 32.500 0.041 0.000 0.755 23 K HN 0.332 nan 8.250 nan 0.000 0.465 24 E N -0.570 119.657 120.200 0.044 0.000 2.222 24 E HA 0.105 4.455 4.350 0.000 0.000 0.267 24 E C 0.240 176.862 176.600 0.037 0.000 0.884 24 E CA -0.331 56.090 56.400 0.035 0.000 0.764 24 E CB 1.520 31.237 29.700 0.029 0.000 1.169 24 E HN 0.027 nan 8.360 nan 0.000 0.413 25 S N 3.226 118.943 115.700 0.029 0.000 2.400 25 S HA -0.214 4.257 4.470 0.000 0.000 0.232 25 S C 1.161 175.775 174.600 0.024 0.000 1.025 25 S CA 1.485 59.701 58.200 0.026 0.000 0.993 25 S CB -0.300 62.911 63.200 0.018 0.000 0.808 25 S HN 0.658 nan 8.310 nan 0.000 0.478 26 N N 1.777 120.488 118.700 0.019 0.000 2.220 26 N HA 0.202 4.942 4.740 0.000 0.000 0.195 26 N C 0.728 176.254 175.510 0.027 0.000 1.123 26 N CA 0.410 53.468 53.050 0.013 0.000 0.874 26 N CB -0.609 37.878 38.487 0.000 0.000 0.995 26 N HN 0.409 nan 8.380 nan 0.000 0.498 27 G N 1.241 110.063 108.800 0.037 0.000 2.621 27 G HA2 0.420 4.381 3.960 0.000 0.000 0.271 27 G HA3 0.420 4.381 3.960 0.000 0.000 0.271 27 G C -2.657 172.281 174.900 0.063 0.000 1.236 27 G CA -0.889 44.237 45.100 0.044 0.000 0.958 27 G HN 0.110 nan 8.290 nan 0.000 0.512 28 P HA 0.301 nan 4.420 nan 0.000 0.274 28 P C -0.569 176.796 177.300 0.107 0.000 1.231 28 P CA -0.450 62.700 63.100 0.082 0.000 0.790 28 P CB 1.223 32.962 31.700 0.066 0.000 0.951 29 V N 2.691 122.689 119.914 0.140 0.000 2.370 29 V HA 0.265 4.385 4.120 0.000 0.000 0.283 29 V C 0.564 176.777 176.094 0.197 0.000 1.023 29 V CA -0.644 61.770 62.300 0.190 0.000 0.857 29 V CB 0.959 32.928 31.823 0.244 0.000 0.985 29 V HN 0.466 nan 8.190 nan 0.000 0.443 30 K N 4.316 124.845 120.400 0.215 0.000 2.312 30 K HA 0.515 4.835 4.320 0.000 0.000 0.287 30 K C -1.089 175.726 176.600 0.358 0.000 1.062 30 K CA -0.281 56.145 56.287 0.231 0.000 0.934 30 K CB 1.004 33.591 32.500 0.145 0.000 1.027 30 K HN 0.512 nan 8.250 nan 0.000 0.478 31 V N 6.271 126.336 119.914 0.251 0.000 2.409 31 V HA 0.568 4.688 4.120 0.000 0.000 0.291 31 V C -0.930 175.285 176.094 0.202 0.000 1.020 31 V CA -0.561 61.764 62.300 0.042 0.000 0.848 31 V CB 0.313 32.103 31.823 -0.055 0.000 0.990 31 V HN 0.969 nan 8.190 nan 0.000 0.430 32 W N 3.597 124.771 121.300 -0.210 0.000 3.066 32 W HA 0.910 5.571 4.660 0.001 0.000 0.330 32 W C -0.162 176.280 176.519 -0.128 0.000 1.253 32 W CA -0.031 57.233 57.345 -0.135 0.000 1.187 32 W CB 1.134 30.543 29.460 -0.086 0.000 1.434 32 W HN 1.029 nan 8.180 nan 0.000 0.572 33 G N 0.424 109.182 108.800 -0.070 0.000 2.373 33 G HA2 0.441 4.401 3.960 0.000 0.000 0.250 33 G HA3 0.441 4.401 3.960 0.000 0.000 0.250 33 G C -1.503 173.360 174.900 -0.061 0.000 1.304 33 G CA -0.216 44.788 45.100 -0.161 0.000 0.948 33 G HN 1.224 nan 8.290 nan 0.000 0.474 34 S N -1.070 114.584 115.700 -0.077 0.000 2.533 34 S HA 0.758 5.228 4.470 0.000 0.000 0.271 34 S C -1.318 173.243 174.600 -0.064 0.000 1.143 34 S CA -0.617 57.548 58.200 -0.059 0.000 0.891 34 S CB 1.109 64.291 63.200 -0.030 0.000 1.105 34 S HN 0.828 nan 8.310 nan 0.000 0.468 35 I N 3.993 124.519 120.570 -0.072 0.000 2.533 35 I HA 0.484 4.654 4.170 0.000 0.000 0.290 35 I C -0.324 175.755 176.117 -0.064 0.000 1.056 35 I CA -0.809 60.450 61.300 -0.068 0.000 1.057 35 I CB 2.186 40.135 38.000 -0.085 0.000 1.240 35 I HN 0.611 nan 8.210 nan 0.000 0.423 36 K N 2.770 123.138 120.400 -0.053 0.000 2.313 36 K HA 0.834 5.154 4.320 0.000 0.000 0.235 36 K C 0.653 177.222 176.600 -0.052 0.000 1.035 36 K CA -0.587 55.673 56.287 -0.046 0.000 0.868 36 K CB 1.518 34.000 32.500 -0.031 0.000 1.232 36 K HN 0.726 nan 8.250 nan 0.000 0.459 37 G N -0.234 108.542 108.800 -0.041 0.000 2.160 37 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 37 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 37 G C -0.723 174.144 174.900 -0.055 0.000 1.008 37 G CA 0.201 45.278 45.100 -0.038 0.000 0.724 37 G HN 0.299 nan 8.290 nan 0.000 0.514 38 L N 1.964 123.142 121.223 -0.075 0.000 2.295 38 L HA 0.669 5.009 4.340 0.000 0.000 0.285 38 L C 1.330 178.192 176.870 -0.013 0.000 1.035 38 L CA -0.139 54.618 54.840 -0.138 0.000 0.806 38 L CB 1.235 43.150 42.059 -0.240 0.000 1.214 38 L HN 0.431 nan 8.230 nan 0.000 0.426 39 T N 1.152 115.748 114.554 0.070 0.000 2.928 39 T HA 0.166 4.516 4.350 0.000 0.000 0.305 39 T C 0.264 175.111 174.700 0.246 0.000 1.035 39 T CA -0.689 61.506 62.100 0.158 0.000 1.145 39 T CB -0.001 68.972 68.868 0.174 0.000 0.963 39 T HN 0.684 nan 8.240 nan 0.000 0.545 40 E N 2.206 122.480 120.200 0.125 0.000 2.452 40 E HA 0.420 4.770 4.350 0.000 0.000 0.261 40 E C 0.738 177.384 176.600 0.077 0.000 0.987 40 E CA -0.438 56.020 56.400 0.096 0.000 0.926 40 E CB -0.263 29.466 29.700 0.047 0.000 0.934 40 E HN 1.253 nan 8.360 nan 0.000 0.452 41 G N 1.526 110.359 108.800 0.055 0.000 2.352 41 G HA2 -0.046 3.914 3.960 0.000 0.000 0.324 41 G HA3 -0.046 3.914 3.960 0.000 0.000 0.324 41 G C -1.247 173.605 174.900 -0.081 0.000 1.249 41 G CA -0.610 44.472 45.100 -0.029 0.000 1.053 41 G HN 0.451 nan 8.290 nan 0.000 0.492 42 L N 1.847 122.964 121.223 -0.177 0.000 2.349 42 L HA 0.611 4.951 4.340 0.000 0.000 0.275 42 L C 0.382 177.029 176.870 -0.370 0.000 1.115 42 L CA -0.122 54.625 54.840 -0.154 0.000 0.820 42 L CB 1.083 43.096 42.059 -0.076 0.000 1.135 42 L HN 0.594 nan 8.230 nan 0.000 0.445 43 H N 1.563 120.658 119.070 0.041 0.000 2.759 43 H HA 0.362 4.918 4.556 0.000 0.000 0.354 43 H C 0.034 175.430 175.328 0.114 0.000 1.074 43 H CA -0.782 55.318 56.048 0.087 0.000 1.226 43 H CB 1.828 31.635 29.762 0.074 0.000 1.648 43 H HN 0.739 nan 8.280 nan 0.000 0.529 44 G N 1.472 110.441 108.800 0.281 0.000 2.414 44 G HA2 0.190 4.150 3.960 0.000 0.000 0.236 44 G HA3 0.190 4.150 3.960 0.000 0.000 0.236 44 G C -0.974 173.990 174.900 0.106 0.000 1.293 44 G CA 0.152 45.361 45.100 0.181 0.000 0.869 44 G HN 0.401 nan 8.290 nan 0.000 0.556 45 F N 2.478 122.060 119.950 -0.614 0.000 2.828 45 F HA 0.458 4.985 4.527 0.000 0.000 0.355 45 F C -0.726 174.760 175.800 -0.523 0.000 1.200 45 F CA -0.936 56.849 58.000 -0.358 0.000 1.062 45 F CB 1.095 40.013 39.000 -0.136 0.000 1.351 45 F HN 0.623 nan 8.300 nan 0.000 0.504 46 H N 2.823 121.835 119.070 -0.097 0.000 2.851 46 H HA 0.628 5.184 4.556 0.000 0.000 0.372 46 H C -1.159 174.112 175.328 -0.094 0.000 1.158 46 H CA -1.305 54.642 56.048 -0.170 0.000 1.159 46 H CB 1.940 31.435 29.762 -0.445 0.000 1.757 46 H HN 0.199 nan 8.280 nan 0.000 0.546 47 V N 3.349 123.287 119.914 0.040 0.000 2.408 47 V HA 0.080 4.201 4.120 0.000 0.000 0.267 47 V C 0.346 176.517 176.094 0.129 0.000 1.047 47 V CA -0.234 62.111 62.300 0.075 0.000 0.937 47 V CB -0.270 31.582 31.823 0.048 0.000 0.999 47 V HN 0.741 nan 8.190 nan 0.000 0.472 48 H N 2.866 121.947 119.070 0.019 0.000 2.495 48 H HA 0.202 4.758 4.556 0.000 0.000 0.350 48 H C 0.932 176.196 175.328 -0.107 0.000 1.202 48 H CA -0.405 55.661 56.048 0.031 0.000 1.322 48 H CB 2.058 31.858 29.762 0.062 0.000 1.544 48 H HN 0.728 nan 8.280 nan 0.000 0.565 49 E N 1.662 121.792 120.200 -0.116 0.000 2.051 49 E HA -0.121 4.229 4.350 0.000 0.000 0.192 49 E C -0.463 175.814 176.600 -0.538 0.000 0.991 49 E CA 1.095 57.233 56.400 -0.436 0.000 0.799 49 E CB 0.234 29.450 29.700 -0.807 0.000 0.748 49 E HN 0.257 nan 8.360 nan 0.000 0.449 50 F N -0.657 119.296 119.950 0.006 0.000 2.443 50 F HA 0.411 4.938 4.527 0.000 0.000 0.335 50 F C 0.992 176.763 175.800 -0.048 0.000 1.104 50 F CA -0.790 57.190 58.000 -0.033 0.000 1.013 50 F CB 1.686 40.680 39.000 -0.010 0.000 1.136 50 F HN -0.132 nan 8.300 nan 0.000 0.470 51 G N 1.138 110.007 108.800 0.114 0.000 3.471 51 G HA2 0.060 4.020 3.960 0.000 0.000 0.254 51 G HA3 0.060 4.020 3.960 0.000 0.000 0.254 51 G C -0.670 174.256 174.900 0.043 0.000 1.199 51 G CA -0.074 45.047 45.100 0.034 0.000 1.683 51 G HN 0.512 nan 8.290 nan 0.000 0.625 52 D N 0.163 120.612 120.400 0.081 0.000 2.414 52 D HA 0.214 4.854 4.640 0.000 0.000 0.232 52 D C 0.133 176.445 176.300 0.020 0.000 1.070 52 D CA -0.714 53.306 54.000 0.034 0.000 0.839 52 D CB 0.898 41.705 40.800 0.011 0.000 1.079 52 D HN -0.027 nan 8.370 nan 0.000 0.521 53 N N 1.723 120.421 118.700 -0.003 0.000 2.235 53 N HA -0.005 4.735 4.740 0.000 0.000 0.231 53 N C 1.412 176.912 175.510 -0.016 0.000 1.177 53 N CA 0.157 53.199 53.050 -0.012 0.000 0.874 53 N CB 0.757 39.232 38.487 -0.021 0.000 1.097 53 N HN 0.525 nan 8.380 nan 0.000 0.518 54 T N -2.146 112.397 114.554 -0.017 0.000 2.759 54 T HA -0.109 4.241 4.350 0.000 0.000 0.269 54 T C 1.308 175.998 174.700 -0.017 0.000 1.042 54 T CA 1.219 63.307 62.100 -0.020 0.000 1.140 54 T CB -0.061 68.792 68.868 -0.026 0.000 0.864 54 T HN 0.113 nan 8.240 nan 0.000 0.455 55 A N 0.848 123.659 122.820 -0.014 0.000 2.842 55 A HA 0.719 5.039 4.320 0.000 0.000 0.298 55 A C 1.251 178.829 177.584 -0.011 0.000 1.293 55 A CA 0.104 52.134 52.037 -0.011 0.000 0.959 55 A CB -1.000 17.995 19.000 -0.008 0.000 1.119 55 A HN 1.277 nan 8.150 nan 0.000 0.564 56 G N -0.989 107.802 108.800 -0.016 0.000 2.598 56 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 56 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 56 G C 0.983 175.865 174.900 -0.030 0.000 1.302 56 G CA -0.172 44.915 45.100 -0.022 0.000 0.903 56 G HN 0.765 nan 8.290 nan 0.000 0.575 57 C N 0.216 119.488 119.300 -0.047 0.000 2.419 57 C HA 0.028 4.488 4.460 0.000 0.000 0.281 57 C C 3.186 178.140 174.990 -0.060 0.000 1.336 57 C CA 2.060 61.030 59.018 -0.081 0.000 1.770 57 C CB -1.708 25.959 27.740 -0.120 0.000 1.929 57 C HN 0.880 nan 8.230 nan 0.000 0.509 58 T N 1.291 115.833 114.554 -0.020 0.000 2.759 58 T HA -0.150 4.200 4.350 0.000 0.000 0.269 58 T C 1.804 176.528 174.700 0.041 0.000 1.042 58 T CA 1.911 64.020 62.100 0.014 0.000 1.140 58 T CB -0.365 68.514 68.868 0.019 0.000 0.864 58 T HN 0.659 nan 8.240 nan 0.000 0.455 59 S N 1.712 117.429 115.700 0.030 0.000 2.507 59 S HA 0.118 4.588 4.470 0.000 0.000 0.235 59 S C 2.375 177.051 174.600 0.127 0.000 0.988 59 S CA 0.554 58.784 58.200 0.050 0.000 0.944 59 S CB -0.398 62.810 63.200 0.014 0.000 0.762 59 S HN 0.612 nan 8.310 nan 0.000 0.526 60 A N 1.319 124.205 122.820 0.110 0.000 2.172 60 A HA 0.442 4.762 4.320 0.000 0.000 0.216 60 A C 1.562 179.325 177.584 0.298 0.000 1.154 60 A CA 0.891 53.027 52.037 0.166 0.000 0.701 60 A CB -1.086 17.915 19.000 0.001 0.000 0.789 60 A HN 0.872 nan 8.150 nan 0.000 0.465 61 G N -1.087 107.893 108.800 0.299 0.000 2.553 61 G HA2 -0.151 3.809 3.960 0.000 0.000 0.242 61 G HA3 -0.151 3.809 3.960 0.000 0.000 0.242 61 G C -2.816 172.245 174.900 0.268 0.000 1.277 61 G CA -0.143 45.135 45.100 0.297 0.000 0.910 61 G HN 0.499 nan 8.290 nan 0.000 0.576 62 P HA 0.413 nan 4.420 nan 0.000 0.287 62 P C -0.259 176.939 177.300 -0.169 0.000 1.296 62 P CA -0.712 62.350 63.100 -0.064 0.000 0.811 62 P CB 0.230 31.821 31.700 -0.182 0.000 1.211 63 H N -0.724 118.037 119.070 -0.514 0.000 3.094 63 H HA -0.037 4.519 4.556 0.000 0.000 0.320 63 H C 0.054 175.210 175.328 -0.286 0.000 1.000 63 H CA -0.620 55.125 56.048 -0.506 0.000 1.413 63 H CB -0.182 29.355 29.762 -0.375 0.000 1.405 63 H HN 0.288 nan 8.280 nan 0.000 0.586 64 F N 3.844 123.682 119.950 -0.187 0.000 2.539 64 F HA -0.101 4.426 4.527 -0.000 0.000 0.393 64 F C 0.357 176.047 175.800 -0.184 0.000 1.032 64 F CA -0.133 57.750 58.000 -0.195 0.000 1.120 64 F CB -0.266 38.649 39.000 -0.140 0.000 1.014 64 F HN 0.518 nan 8.300 nan 0.000 0.546 65 N N 7.568 126.003 118.700 -0.443 0.000 2.687 65 N HA 0.339 5.079 4.740 0.000 0.000 0.275 65 N C -2.231 173.032 175.510 -0.411 0.000 1.789 65 N CA -1.581 51.199 53.050 -0.450 0.000 0.806 65 N CB 0.557 38.748 38.487 -0.493 0.000 1.256 65 N HN 0.151 nan 8.380 nan 0.000 0.500 66 P HA -0.055 nan 4.420 nan 0.000 0.216 66 P C 0.942 178.127 177.300 -0.192 0.000 1.150 66 P CA 1.039 63.923 63.100 -0.360 0.000 0.837 66 P CB 0.341 31.774 31.700 -0.445 0.000 0.786 67 L N -1.552 119.552 121.223 -0.198 0.000 2.612 67 L HA 0.123 4.463 4.340 0.000 0.000 0.230 67 L C 0.443 177.277 176.870 -0.058 0.000 1.140 67 L CA 0.156 54.942 54.840 -0.090 0.000 0.896 67 L CB -0.854 41.164 42.059 -0.068 0.000 1.065 67 L HN -0.065 nan 8.230 nan 0.000 0.447 68 S N -0.334 115.321 115.700 -0.075 0.000 3.521 68 S HA -0.202 4.268 4.470 0.000 0.000 0.328 68 S C 0.724 175.327 174.600 0.005 0.000 1.165 68 S CA 0.821 58.997 58.200 -0.041 0.000 0.941 68 S CB -1.228 61.955 63.200 -0.028 0.000 0.951 68 S HN 0.550 nan 8.310 nan 0.000 0.539 69 R N 0.873 121.396 120.500 0.039 0.000 2.571 69 R HA 0.459 4.799 4.340 0.000 0.000 0.259 69 R C 0.410 176.794 176.300 0.141 0.000 1.226 69 R CA -0.592 55.545 56.100 0.062 0.000 1.157 69 R CB 0.337 30.652 30.300 0.025 0.000 1.220 69 R HN 0.035 nan 8.270 nan 0.000 0.605 70 K N 0.860 121.276 120.400 0.025 0.000 2.095 70 K HA 0.145 4.465 4.320 0.000 0.000 0.252 70 K C -0.304 176.060 176.600 -0.392 0.000 0.977 70 K CA -0.686 55.583 56.287 -0.030 0.000 0.900 70 K CB 0.918 33.397 32.500 -0.034 0.000 1.060 70 K HN 0.493 nan 8.250 nan 0.000 0.449 71 H N -0.418 118.270 119.070 -0.636 0.000 2.848 71 H HA 0.321 4.877 4.556 0.001 0.000 0.341 71 H C 0.115 175.243 175.328 -0.332 0.000 1.060 71 H CA 1.058 56.635 56.048 -0.785 0.000 1.444 71 H CB 0.427 29.982 29.762 -0.345 0.000 1.446 71 H HN 0.723 nan 8.280 nan 0.000 0.583 72 G N 1.941 110.194 108.800 -0.911 0.000 2.815 72 G HA2 0.513 4.473 3.960 0.000 0.000 0.305 72 G HA3 0.513 4.473 3.960 0.000 0.000 0.305 72 G C -0.459 174.132 174.900 -0.514 0.000 1.277 72 G CA -0.502 44.229 45.100 -0.615 0.000 0.795 72 G HN 0.891 nan 8.290 nan 0.000 0.528 73 G N -0.955 107.701 108.800 -0.240 0.000 2.462 73 G HA2 0.554 4.514 3.960 0.000 0.000 0.319 73 G HA3 0.554 4.514 3.960 0.000 0.000 0.319 73 G C -1.402 173.467 174.900 -0.051 0.000 1.171 73 G CA -1.075 43.963 45.100 -0.104 0.000 0.920 73 G HN 0.284 nan 8.290 nan 0.000 0.499 74 P HA -0.093 nan 4.420 nan 0.000 0.216 74 P C 1.447 178.754 177.300 0.012 0.000 1.150 74 P CA 1.353 64.470 63.100 0.028 0.000 0.843 74 P CB 0.261 31.994 31.700 0.055 0.000 0.787 75 K N -1.344 119.057 120.400 0.000 0.000 2.365 75 K HA 0.012 4.332 4.320 0.000 0.000 0.197 75 K C 0.422 177.013 176.600 -0.015 0.000 1.042 75 K CA 0.237 56.523 56.287 -0.002 0.000 0.987 75 K CB -0.196 32.303 32.500 -0.001 0.000 0.779 75 K HN 0.198 nan 8.250 nan 0.000 0.484 76 D N 0.712 121.092 120.400 -0.035 0.000 2.362 76 D HA -0.058 4.582 4.640 0.000 0.000 0.242 76 D C 1.029 177.306 176.300 -0.038 0.000 1.132 76 D CA 0.232 54.204 54.000 -0.047 0.000 0.907 76 D CB 1.315 42.066 40.800 -0.082 0.000 1.195 76 D HN -0.018 nan 8.370 nan 0.000 0.429 77 E N 0.748 120.928 120.200 -0.033 0.000 2.076 77 E HA -0.151 4.199 4.350 0.000 0.000 0.190 77 E C 0.156 176.734 176.600 -0.036 0.000 0.979 77 E CA 0.790 57.175 56.400 -0.024 0.000 0.807 77 E CB 0.091 29.781 29.700 -0.016 0.000 0.761 77 E HN 0.312 nan 8.360 nan 0.000 0.454 78 E N 1.177 121.345 120.200 -0.053 0.000 1.893 78 E HA 0.150 4.500 4.350 0.000 0.000 0.269 78 E C -0.882 175.646 176.600 -0.121 0.000 1.129 78 E CA -0.204 56.154 56.400 -0.070 0.000 0.904 78 E CB -0.200 29.460 29.700 -0.066 0.000 1.077 78 E HN 0.231 nan 8.360 nan 0.000 0.407 79 R N 1.893 122.325 120.500 -0.113 0.000 2.680 79 R HA 0.429 4.769 4.340 0.000 0.000 0.269 79 R C -0.829 175.422 176.300 -0.081 0.000 1.026 79 R CA -0.930 55.070 56.100 -0.168 0.000 0.889 79 R CB 0.643 30.873 30.300 -0.117 0.000 1.241 79 R HN 0.337 nan 8.270 nan 0.000 0.463 80 H N 0.359 119.415 119.070 -0.023 0.000 2.790 80 H HA 0.007 4.563 4.556 0.000 0.000 0.358 80 H C 1.162 176.429 175.328 -0.102 0.000 1.103 80 H CA -0.437 55.575 56.048 -0.060 0.000 1.426 80 H CB 1.344 31.129 29.762 0.038 0.000 1.424 80 H HN 0.286 nan 8.280 nan 0.000 0.599 81 V N 2.944 122.787 119.914 -0.117 0.000 2.380 81 V HA -0.238 3.882 4.120 0.000 0.000 0.251 81 V C 2.256 178.356 176.094 0.010 0.000 1.063 81 V CA 2.379 64.566 62.300 -0.189 0.000 1.055 81 V CB -0.642 30.845 31.823 -0.561 0.000 0.657 81 V HN 1.072 nan 8.190 nan 0.000 0.455 82 G N -0.893 107.954 108.800 0.079 0.000 3.026 82 G HA2 -0.046 3.914 3.960 0.000 0.000 0.208 82 G HA3 -0.046 3.914 3.960 0.000 0.000 0.208 82 G C 0.087 175.056 174.900 0.116 0.000 1.169 82 G CA -0.121 45.063 45.100 0.141 0.000 0.788 82 G HN 0.442 nan 8.290 nan 0.000 0.533 83 D N 0.813 121.302 120.400 0.149 0.000 2.422 83 D HA 0.242 4.882 4.640 0.000 0.000 0.227 83 D C 0.921 177.315 176.300 0.156 0.000 1.190 83 D CA -0.023 54.100 54.000 0.205 0.000 0.905 83 D CB 1.237 42.129 40.800 0.154 0.000 1.034 83 D HN 0.115 nan 8.370 nan 0.000 0.507 84 L N 1.400 122.716 121.223 0.156 0.000 2.818 84 L HA 0.278 4.618 4.340 0.000 0.000 0.243 84 L C 1.530 178.509 176.870 0.182 0.000 1.185 84 L CA -0.370 54.569 54.840 0.165 0.000 0.988 84 L CB -0.146 42.035 42.059 0.202 0.000 1.292 84 L HN 0.523 nan 8.230 nan 0.000 0.519 85 G N 0.992 109.883 108.800 0.152 0.000 2.527 85 G HA2 -0.266 3.694 3.960 0.000 0.000 0.268 85 G HA3 -0.266 3.694 3.960 0.000 0.000 0.268 85 G C -0.181 174.785 174.900 0.109 0.000 1.175 85 G CA -0.345 44.832 45.100 0.128 0.000 0.962 85 G HN 0.320 nan 8.290 nan 0.000 0.560 86 N N 0.194 118.944 118.700 0.083 0.000 2.319 86 N HA 0.594 5.334 4.740 0.000 0.000 0.305 86 N C -0.017 175.485 175.510 -0.014 0.000 1.103 86 N CA 0.252 53.337 53.050 0.057 0.000 0.815 86 N CB 2.352 40.865 38.487 0.044 0.000 1.288 86 N HN 1.208 nan 8.380 nan 0.000 0.493 87 V N -1.106 118.771 119.914 -0.062 0.000 2.769 87 V HA 0.710 4.830 4.120 0.000 0.000 0.312 87 V C 0.008 176.087 176.094 -0.026 0.000 1.058 87 V CA -0.418 61.789 62.300 -0.154 0.000 0.952 87 V CB 1.688 33.260 31.823 -0.418 0.000 1.019 87 V HN 0.538 nan 8.190 nan 0.000 0.445 88 T N 3.324 117.859 114.554 -0.032 0.000 2.791 88 T HA 0.756 5.106 4.350 0.000 0.000 0.288 88 T C 0.028 174.744 174.700 0.027 0.000 0.999 88 T CA 0.107 62.216 62.100 0.016 0.000 0.952 88 T CB 1.157 70.021 68.868 -0.005 0.000 0.938 88 T HN 1.327 nan 8.240 nan 0.000 0.444 89 A N 3.532 126.405 122.820 0.089 0.000 2.309 89 A HA 0.629 4.949 4.320 0.000 0.000 0.298 89 A C 0.336 177.946 177.584 0.043 0.000 1.165 89 A CA -0.844 51.230 52.037 0.062 0.000 0.821 89 A CB 0.252 19.314 19.000 0.103 0.000 1.102 89 A HN 0.864 nan 8.150 nan 0.000 0.500 90 D N 1.113 121.525 120.400 0.019 0.000 2.478 90 D HA 0.161 4.801 4.640 0.000 0.000 0.269 90 D C 0.998 177.309 176.300 0.017 0.000 1.232 90 D CA -0.250 53.758 54.000 0.013 0.000 1.059 90 D CB 0.371 41.173 40.800 0.004 0.000 1.104 90 D HN 0.512 nan 8.370 nan 0.000 0.566 91 K N -1.261 119.147 120.400 0.012 0.000 2.360 91 K HA -0.107 4.213 4.320 0.000 0.000 0.201 91 K C 0.117 176.723 176.600 0.011 0.000 1.046 91 K CA 1.093 57.388 56.287 0.012 0.000 0.945 91 K CB -0.189 32.316 32.500 0.008 0.000 0.750 91 K HN 0.204 nan 8.250 nan 0.000 0.464 92 D N 0.385 120.789 120.400 0.007 0.000 2.342 92 D HA 0.189 4.829 4.640 0.000 0.000 0.221 92 D C 0.310 176.611 176.300 0.001 0.000 1.101 92 D CA 0.673 54.675 54.000 0.003 0.000 0.837 92 D CB 0.846 41.646 40.800 0.000 0.000 0.938 92 D HN 0.328 nan 8.370 nan 0.000 0.508 93 A N -0.647 122.177 122.820 0.006 0.000 2.952 93 A HA -0.199 4.121 4.320 0.000 0.000 0.252 93 A C 0.344 177.919 177.584 -0.015 0.000 1.323 93 A CA 0.508 52.546 52.037 0.002 0.000 0.957 93 A CB -1.954 17.044 19.000 -0.003 0.000 1.130 93 A HN 0.166 nan 8.150 nan 0.000 0.799 94 V N -0.133 119.774 119.914 -0.012 0.000 2.398 94 V HA 0.697 4.817 4.120 0.000 0.000 0.286 94 V C 0.562 176.640 176.094 -0.027 0.000 1.026 94 V CA 0.040 62.325 62.300 -0.024 0.000 0.868 94 V CB 1.586 33.398 31.823 -0.018 0.000 0.982 94 V HN 1.431 nan 8.190 nan 0.000 0.443 95 A N 3.681 126.471 122.820 -0.049 0.000 2.277 95 A HA 0.576 4.897 4.320 0.000 0.000 0.318 95 A C -0.429 177.108 177.584 -0.079 0.000 1.339 95 A CA -0.649 51.349 52.037 -0.065 0.000 0.875 95 A CB 0.148 19.092 19.000 -0.093 0.000 1.158 95 A HN 0.751 nan 8.150 nan 0.000 0.514 96 D N 1.879 122.244 120.400 -0.057 0.000 2.312 96 D HA 0.333 4.973 4.640 0.000 0.000 0.252 96 D C -0.233 176.024 176.300 -0.072 0.000 1.150 96 D CA 0.382 54.354 54.000 -0.046 0.000 0.870 96 D CB 1.770 42.561 40.800 -0.016 0.000 1.153 96 D HN 0.186 nan 8.370 nan 0.000 0.457 97 V N 1.878 121.743 119.914 -0.081 0.000 2.435 97 V HA 0.435 4.555 4.120 0.000 0.000 0.290 97 V C 0.210 176.301 176.094 -0.005 0.000 1.030 97 V CA -0.357 61.867 62.300 -0.128 0.000 0.881 97 V CB 1.699 33.373 31.823 -0.250 0.000 0.983 97 V HN 0.509 nan 8.190 nan 0.000 0.445 98 S N 5.935 121.632 115.700 -0.005 0.000 2.737 98 S HA 0.712 5.182 4.470 0.000 0.000 0.269 98 S C -1.164 173.460 174.600 0.038 0.000 1.150 98 S CA -0.381 57.852 58.200 0.053 0.000 1.077 98 S CB 0.326 63.543 63.200 0.028 0.000 1.075 98 S HN 0.560 nan 8.310 nan 0.000 0.476 99 I N 3.015 123.631 120.570 0.077 0.000 2.686 99 I HA 0.482 4.652 4.170 0.000 0.000 0.295 99 I C -0.595 175.581 176.117 0.098 0.000 1.114 99 I CA -0.685 60.664 61.300 0.083 0.000 1.038 99 I CB 2.456 40.528 38.000 0.120 0.000 1.238 99 I HN 0.536 nan 8.210 nan 0.000 0.420 100 E N 3.844 124.093 120.200 0.081 0.000 2.199 100 E HA 0.480 4.831 4.350 0.000 0.000 0.265 100 E C -1.804 174.852 176.600 0.093 0.000 0.882 100 E CA -0.447 56.004 56.400 0.085 0.000 0.759 100 E CB 2.003 31.736 29.700 0.054 0.000 1.148 100 E HN 0.564 nan 8.360 nan 0.000 0.412 101 D N 1.440 121.909 120.400 0.114 0.000 2.934 101 D HA 0.252 4.892 4.640 0.000 0.000 0.230 101 D C -0.621 175.748 176.300 0.116 0.000 1.204 101 D CA -0.450 53.618 54.000 0.114 0.000 0.873 101 D CB 1.489 42.371 40.800 0.137 0.000 1.645 101 D HN 0.277 nan 8.370 nan 0.000 0.502 102 S N 1.265 117.024 115.700 0.099 0.000 2.663 102 S HA 0.170 4.640 4.470 0.000 0.000 0.243 102 S C 0.892 175.561 174.600 0.115 0.000 1.009 102 S CA -0.326 57.932 58.200 0.098 0.000 0.988 102 S CB 0.444 63.687 63.200 0.072 0.000 0.896 102 S HN 0.277 nan 8.310 nan 0.000 0.502 103 V N 2.226 122.216 119.914 0.128 0.000 2.492 103 V HA 0.255 4.376 4.120 0.000 0.000 0.241 103 V C 1.337 177.562 176.094 0.218 0.000 1.041 103 V CA 0.592 62.990 62.300 0.164 0.000 1.057 103 V CB -0.370 31.511 31.823 0.097 0.000 0.711 103 V HN 0.746 nan 8.190 nan 0.000 0.468 104 I N -0.803 119.870 120.570 0.172 0.000 2.892 104 I HA 0.409 4.580 4.170 0.000 0.000 0.287 104 I C 0.120 176.358 176.117 0.202 0.000 1.205 104 I CA 0.676 62.094 61.300 0.197 0.000 1.409 104 I CB 0.677 38.790 38.000 0.188 0.000 1.367 104 I HN 0.141 nan 8.210 nan 0.000 0.597 105 S N 3.803 119.622 115.700 0.198 0.000 2.618 105 S HA 0.575 5.046 4.470 0.000 0.000 0.277 105 S C -0.116 174.537 174.600 0.088 0.000 1.138 105 S CA -0.919 57.369 58.200 0.147 0.000 0.844 105 S CB 1.698 64.987 63.200 0.149 0.000 1.127 105 S HN 0.708 nan 8.310 nan 0.000 0.474 106 L N 2.656 123.917 121.223 0.063 0.000 2.872 106 L HA 0.396 4.736 4.340 0.000 0.000 0.245 106 L C -0.095 176.785 176.870 0.016 0.000 1.211 106 L CA -0.100 54.748 54.840 0.014 0.000 1.013 106 L CB -0.235 41.840 42.059 0.027 0.000 1.326 106 L HN 0.729 nan 8.230 nan 0.000 0.525 107 S N -2.021 113.701 115.700 0.036 0.000 2.614 107 S HA 0.682 5.152 4.470 0.000 0.000 0.280 107 S C -0.332 174.296 174.600 0.047 0.000 1.111 107 S CA -0.202 58.017 58.200 0.031 0.000 0.847 107 S CB 1.530 64.744 63.200 0.023 0.000 1.079 107 S HN 0.446 nan 8.310 nan 0.000 0.452 108 G N 1.762 110.588 108.800 0.043 0.000 2.587 108 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 108 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 108 G C -0.109 174.849 174.900 0.096 0.000 1.327 108 G CA 0.240 45.367 45.100 0.044 0.000 0.898 108 G HN 0.903 nan 8.290 nan 0.000 0.551 109 D N -0.300 120.161 120.400 0.101 0.000 2.312 109 D HA -0.039 4.602 4.640 0.000 0.000 0.211 109 D C 1.382 177.933 176.300 0.417 0.000 0.964 109 D CA 1.425 55.548 54.000 0.204 0.000 0.877 109 D CB 0.008 40.905 40.800 0.162 0.000 0.924 109 D HN 0.643 nan 8.370 nan 0.000 0.515 110 H N -0.492 118.670 119.070 0.154 0.000 2.549 110 H HA 0.136 4.692 4.556 0.000 0.000 0.279 110 H C 0.669 176.174 175.328 0.296 0.000 1.018 110 H CA -0.725 55.464 56.048 0.235 0.000 1.175 110 H CB 0.555 30.385 29.762 0.114 0.000 1.485 110 H HN 0.035 nan 8.280 nan 0.000 0.543 111 C N 2.467 121.933 119.300 0.277 0.000 2.596 111 C HA -0.006 4.454 4.460 0.000 0.000 0.414 111 C C 2.027 176.987 174.990 -0.050 0.000 1.396 111 C CA -0.026 59.049 59.018 0.095 0.000 1.698 111 C CB -1.179 26.583 27.740 0.037 0.000 2.572 111 C HN 0.659 nan 8.230 nan 0.000 0.604 112 I N 5.071 125.565 120.570 -0.126 0.000 4.018 112 I HA 0.338 4.508 4.170 0.000 0.000 0.337 112 I C 0.409 176.339 176.117 -0.312 0.000 1.327 112 I CA -0.298 60.828 61.300 -0.290 0.000 1.100 112 I CB -0.433 37.431 38.000 -0.227 0.000 1.025 112 I HN 0.384 nan 8.210 nan 0.000 0.396 113 I N 3.815 124.241 120.570 -0.240 0.000 2.775 113 I HA 0.038 4.208 4.170 0.000 0.000 0.290 113 I C 1.583 177.590 176.117 -0.183 0.000 1.203 113 I CA 1.639 62.816 61.300 -0.207 0.000 1.433 113 I CB -0.377 37.543 38.000 -0.134 0.000 1.354 113 I HN 0.638 nan 8.210 nan 0.000 0.579 114 G N 5.940 114.644 108.800 -0.159 0.000 2.184 114 G HA2 -0.269 3.692 3.960 0.000 0.000 0.264 114 G HA3 -0.269 3.692 3.960 0.000 0.000 0.264 114 G C 0.568 175.389 174.900 -0.132 0.000 0.975 114 G CA 0.037 45.066 45.100 -0.119 0.000 0.642 114 G HN 0.630 nan 8.290 nan 0.000 0.536 115 R N -0.715 119.667 120.500 -0.197 0.000 2.867 115 R HA 0.710 5.050 4.340 0.000 0.000 0.227 115 R C -0.504 175.718 176.300 -0.129 0.000 1.372 115 R CA -0.329 55.655 56.100 -0.194 0.000 1.083 115 R CB 0.627 30.710 30.300 -0.361 0.000 1.596 115 R HN 0.109 nan 8.270 nan 0.000 0.522 116 T N 1.750 116.256 114.554 -0.079 0.000 2.786 116 T HA 0.271 4.622 4.350 0.000 0.000 0.283 116 T C -0.924 173.760 174.700 -0.027 0.000 0.992 116 T CA -0.599 61.473 62.100 -0.046 0.000 0.954 116 T CB 1.044 69.895 68.868 -0.029 0.000 0.934 116 T HN 0.131 nan 8.240 nan 0.000 0.440 117 L N 5.556 126.750 121.223 -0.048 0.000 2.290 117 L HA 0.619 4.959 4.340 0.000 0.000 0.284 117 L C -0.865 175.953 176.870 -0.086 0.000 1.078 117 L CA -0.048 54.753 54.840 -0.065 0.000 0.815 117 L CB 0.587 42.632 42.059 -0.023 0.000 1.162 117 L HN 0.426 nan 8.230 nan 0.000 0.435 118 V N 5.878 125.738 119.914 -0.090 0.000 2.588 118 V HA 0.464 4.584 4.120 0.000 0.000 0.304 118 V C -0.566 175.481 176.094 -0.079 0.000 1.042 118 V CA -0.796 61.414 62.300 -0.149 0.000 0.877 118 V CB 1.958 33.562 31.823 -0.365 0.000 0.996 118 V HN 0.547 nan 8.190 nan 0.000 0.425 119 V N 5.097 124.975 119.914 -0.061 0.000 2.435 119 V HA 0.562 4.682 4.120 0.000 0.000 0.290 119 V C -0.340 175.723 176.094 -0.051 0.000 1.030 119 V CA -0.200 62.144 62.300 0.073 0.000 0.881 119 V CB 1.258 33.159 31.823 0.130 0.000 0.983 119 V HN 0.891 nan 8.190 nan 0.000 0.445 120 H N 3.742 122.937 119.070 0.209 0.000 2.544 120 H HA 0.295 4.851 4.556 -0.000 0.000 0.342 120 H C 0.674 176.176 175.328 0.291 0.000 1.185 120 H CA -0.044 56.144 56.048 0.233 0.000 1.264 120 H CB 1.990 31.928 29.762 0.293 0.000 1.607 120 H HN 0.828 nan 8.280 nan 0.000 0.550 121 E N 1.253 121.675 120.200 0.370 0.000 2.110 121 E HA -0.100 4.250 4.350 0.000 0.000 0.193 121 E C -0.359 176.409 176.600 0.279 0.000 0.988 121 E CA 1.177 57.761 56.400 0.306 0.000 0.804 121 E CB 0.386 30.205 29.700 0.198 0.000 0.745 121 E HN 0.418 nan 8.360 nan 0.000 0.458 122 K N -0.614 119.910 120.400 0.207 0.000 2.352 122 K HA 0.542 4.862 4.320 0.000 0.000 0.240 122 K C -0.868 175.750 176.600 0.029 0.000 1.017 122 K CA -0.612 55.707 56.287 0.053 0.000 0.851 122 K CB 1.739 34.274 32.500 0.059 0.000 1.261 122 K HN 0.040 nan 8.250 nan 0.000 0.451 123 A N 1.196 123.992 122.820 -0.042 0.000 2.520 123 A HA -0.021 4.299 4.320 0.000 0.000 0.235 123 A C -0.273 177.354 177.584 0.071 0.000 1.065 123 A CA 0.272 52.307 52.037 -0.002 0.000 0.764 123 A CB -0.033 18.954 19.000 -0.021 0.000 1.002 123 A HN 0.674 nan 8.150 nan 0.000 0.502 124 D N 1.005 121.476 120.400 0.118 0.000 2.280 124 D HA 0.217 4.858 4.640 0.000 0.000 0.243 124 D C 0.284 176.674 176.300 0.150 0.000 1.129 124 D CA -0.332 53.781 54.000 0.189 0.000 0.848 124 D CB 1.095 42.081 40.800 0.311 0.000 1.107 124 D HN 0.511 nan 8.370 nan 0.000 0.471 125 D N 3.956 124.442 120.400 0.142 0.000 2.336 125 D HA -0.046 4.594 4.640 0.000 0.000 0.229 125 D C 1.104 177.456 176.300 0.086 0.000 1.061 125 D CA -0.112 53.944 54.000 0.092 0.000 0.875 125 D CB -0.519 40.321 40.800 0.068 0.000 0.904 125 D HN 0.551 nan 8.370 nan 0.000 0.525 126 L N -1.264 120.038 121.223 0.131 0.000 4.232 126 L HA -0.210 4.130 4.340 0.000 0.000 0.415 126 L C 1.070 177.852 176.870 -0.147 0.000 1.168 126 L CA 0.218 55.037 54.840 -0.036 0.000 0.966 126 L CB -2.312 39.727 42.059 -0.032 0.000 2.052 126 L HN 0.450 nan 8.230 nan 0.000 0.887 127 G N 0.447 109.253 108.800 0.010 0.000 2.298 127 G HA2 -0.301 3.659 3.960 0.000 0.000 0.287 127 G HA3 -0.301 3.659 3.960 0.000 0.000 0.287 127 G C 0.426 175.320 174.900 -0.011 0.000 1.075 127 G CA 0.730 45.841 45.100 0.018 0.000 0.960 127 G HN 0.587 nan 8.290 nan 0.000 0.502 128 K N -1.133 119.274 120.400 0.012 0.000 2.586 128 K HA 0.244 4.564 4.320 0.000 0.000 0.198 128 K C 2.037 178.644 176.600 0.012 0.000 1.170 128 K CA 0.251 56.539 56.287 0.002 0.000 1.069 128 K CB 0.582 33.078 32.500 -0.007 0.000 0.944 128 K HN 0.310 nan 8.250 nan 0.000 0.572 129 G N 0.616 109.430 108.800 0.024 0.000 2.598 129 G HA2 0.033 3.993 3.960 0.000 0.000 0.215 129 G HA3 0.033 3.993 3.960 0.000 0.000 0.215 129 G C 0.903 175.811 174.900 0.013 0.000 1.131 129 G CA 0.631 45.744 45.100 0.022 0.000 0.785 129 G HN 0.375 nan 8.290 nan 0.000 0.539 130 G N -0.121 108.685 108.800 0.010 0.000 2.204 130 G HA2 -0.095 3.865 3.960 0.000 0.000 0.244 130 G HA3 -0.095 3.865 3.960 0.000 0.000 0.244 130 G C -0.109 174.794 174.900 0.005 0.000 1.062 130 G CA 0.400 45.503 45.100 0.005 0.000 0.798 130 G HN 1.275 nan 8.290 nan 0.000 0.496 131 N N -2.227 116.477 118.700 0.006 0.000 3.308 131 N HA 0.368 5.108 4.740 0.000 0.000 0.276 131 N C 0.444 175.956 175.510 0.003 0.000 1.533 131 N CA -0.236 52.816 53.050 0.004 0.000 0.878 131 N CB 0.267 38.756 38.487 0.003 0.000 1.566 131 N HN -0.008 nan 8.380 nan 0.000 0.546 132 E N -0.611 119.589 120.200 -0.001 0.000 2.076 132 E HA -0.144 4.206 4.350 0.000 0.000 0.190 132 E C 0.694 177.289 176.600 -0.009 0.000 0.979 132 E CA 0.838 57.236 56.400 -0.003 0.000 0.807 132 E CB 0.061 29.757 29.700 -0.006 0.000 0.761 132 E HN 0.596 nan 8.360 nan 0.000 0.454 133 E N 0.662 120.853 120.200 -0.014 0.000 2.086 133 E HA -0.216 4.134 4.350 0.000 0.000 0.200 133 E C 1.944 178.524 176.600 -0.033 0.000 1.012 133 E CA 1.580 57.961 56.400 -0.031 0.000 0.812 133 E CB -0.532 29.152 29.700 -0.026 0.000 0.743 133 E HN 0.131 nan 8.360 nan 0.000 0.453 134 S N -1.069 114.631 115.700 -0.000 0.000 2.400 134 S HA -0.164 4.306 4.470 0.000 0.000 0.232 134 S C 1.880 176.536 174.600 0.092 0.000 1.025 134 S CA 2.096 60.321 58.200 0.041 0.000 0.993 134 S CB -0.702 62.527 63.200 0.048 0.000 0.808 134 S HN 0.555 nan 8.310 nan 0.000 0.478 135 T N -1.979 112.602 114.554 0.046 0.000 3.118 135 T HA 0.232 4.582 4.350 0.000 0.000 0.260 135 T C 1.428 176.170 174.700 0.069 0.000 1.139 135 T CA 0.396 62.530 62.100 0.056 0.000 1.085 135 T CB -0.045 68.835 68.868 0.021 0.000 0.934 135 T HN 0.440 nan 8.240 nan 0.000 0.518 136 K N 0.773 121.171 120.400 -0.004 0.000 2.325 136 K HA 0.120 4.441 4.320 0.000 0.000 0.203 136 K C 2.079 178.476 176.600 -0.338 0.000 1.128 136 K CA 1.079 57.327 56.287 -0.065 0.000 0.931 136 K CB 0.475 32.915 32.500 -0.101 0.000 1.125 136 K HN 0.431 nan 8.250 nan 0.000 0.487 137 T N -2.968 111.327 114.554 -0.433 0.000 3.043 137 T HA 0.225 4.575 4.350 0.000 0.000 0.272 137 T C 1.251 175.584 174.700 -0.612 0.000 0.990 137 T CA 0.412 62.128 62.100 -0.640 0.000 0.897 137 T CB 0.949 69.589 68.868 -0.380 0.000 1.111 137 T HN 0.320 nan 8.240 nan 0.000 0.529 138 G N 2.726 111.241 108.800 -0.476 0.000 2.180 138 G HA2 -0.378 3.582 3.960 0.000 0.000 0.263 138 G HA3 -0.378 3.582 3.960 0.000 0.000 0.263 138 G C 0.507 175.416 174.900 0.015 0.000 0.989 138 G CA 0.266 45.373 45.100 0.011 0.000 0.692 138 G HN 0.651 nan 8.290 nan 0.000 0.526 139 N N -2.160 116.506 118.700 -0.057 0.000 2.714 139 N HA -0.285 4.455 4.740 0.000 0.000 0.250 139 N C 1.450 176.959 175.510 -0.001 0.000 1.117 139 N CA 1.449 54.487 53.050 -0.021 0.000 0.719 139 N CB -1.331 37.162 38.487 0.010 0.000 1.081 139 N HN 1.514 nan 8.380 nan 0.000 0.557 140 A N 0.073 122.873 122.820 -0.034 0.000 2.209 140 A HA 0.393 4.714 4.320 0.000 0.000 0.212 140 A C 1.581 179.211 177.584 0.077 0.000 1.158 140 A CA 1.764 53.814 52.037 0.022 0.000 0.742 140 A CB -0.264 18.744 19.000 0.012 0.000 0.790 140 A HN 1.130 nan 8.150 nan 0.000 0.472 141 G N -0.428 108.404 108.800 0.053 0.000 2.598 141 G HA2 -0.127 3.834 3.960 0.000 0.000 0.244 141 G HA3 -0.127 3.834 3.960 0.000 0.000 0.244 141 G C 0.405 175.465 174.900 0.268 0.000 1.302 141 G CA 0.380 45.556 45.100 0.128 0.000 0.903 141 G HN 1.744 nan 8.290 nan 0.000 0.575 142 S N -0.368 115.467 115.700 0.225 0.000 2.596 142 S HA 0.558 5.028 4.470 0.000 0.000 0.260 142 S C 0.448 175.189 174.600 0.235 0.000 1.336 142 S CA 0.425 58.750 58.200 0.209 0.000 0.993 142 S CB 0.912 64.181 63.200 0.116 0.000 0.923 142 S HN 0.834 nan 8.310 nan 0.000 0.567 143 R N 1.021 121.567 120.500 0.077 0.000 2.207 143 R HA 0.393 4.733 4.340 0.000 0.000 0.334 143 R C 0.467 176.725 176.300 -0.069 0.000 1.013 143 R CA -0.358 55.671 56.100 -0.120 0.000 0.858 143 R CB 0.578 30.770 30.300 -0.181 0.000 1.094 143 R HN 0.619 nan 8.270 nan 0.000 0.457 144 L N 1.329 122.510 121.223 -0.071 0.000 2.202 144 L HA 0.267 4.608 4.340 0.000 0.000 0.205 144 L C 0.776 177.610 176.870 -0.059 0.000 1.083 144 L CA 0.467 55.283 54.840 -0.041 0.000 0.790 144 L CB 0.073 42.112 42.059 -0.033 0.000 0.942 144 L HN 0.649 nan 8.230 nan 0.000 0.452 145 A N -1.019 121.751 122.820 -0.083 0.000 2.608 145 A HA 0.607 4.927 4.320 0.000 0.000 0.292 145 A C -1.111 176.421 177.584 -0.087 0.000 1.066 145 A CA -0.527 51.469 52.037 -0.069 0.000 0.676 145 A CB 1.193 20.164 19.000 -0.048 0.000 1.277 145 A HN 0.238 nan 8.150 nan 0.000 0.413 146 C N -0.954 118.302 119.300 -0.072 0.000 3.336 146 C HA 1.073 5.533 4.460 0.000 0.000 0.339 146 C C 0.118 175.080 174.990 -0.047 0.000 1.468 146 C CA -0.084 58.887 59.018 -0.079 0.000 1.287 146 C CB 1.198 28.865 27.740 -0.122 0.000 1.682 146 C HN 2.573 nan 8.230 nan 0.000 0.451 147 G N -0.313 108.462 108.800 -0.042 0.000 2.632 147 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 147 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 147 G C -1.726 173.152 174.900 -0.036 0.000 1.465 147 G CA -0.412 44.670 45.100 -0.030 0.000 0.824 147 G HN 1.314 nan 8.290 nan 0.000 0.509 148 V N 1.534 121.425 119.914 -0.038 0.000 2.530 148 V HA 0.291 4.411 4.120 0.000 0.000 0.282 148 V C 0.652 176.705 176.094 -0.069 0.000 1.048 148 V CA -0.309 61.958 62.300 -0.054 0.000 0.997 148 V CB 1.154 32.949 31.823 -0.046 0.000 0.987 148 V HN 0.539 nan 8.190 nan 0.000 0.477 149 I N 4.509 125.007 120.570 -0.119 0.000 2.452 149 I HA 0.447 4.617 4.170 0.000 0.000 0.287 149 I C 0.942 176.964 176.117 -0.158 0.000 1.079 149 I CA 0.570 61.760 61.300 -0.182 0.000 1.387 149 I CB 0.663 38.440 38.000 -0.371 0.000 1.404 149 I HN 0.744 nan 8.210 nan 0.000 0.522 150 G N 6.462 115.195 108.800 -0.111 0.000 2.481 150 G HA2 0.672 4.632 3.960 0.000 0.000 0.315 150 G HA3 0.672 4.632 3.960 0.000 0.000 0.315 150 G C -0.514 174.348 174.900 -0.064 0.000 1.231 150 G CA -0.835 44.218 45.100 -0.078 0.000 0.968 150 G HN 0.476 nan 8.290 nan 0.000 0.482 151 I N 1.019 121.559 120.570 -0.049 0.000 2.710 151 I HA 0.326 4.496 4.170 0.000 0.000 0.286 151 I C 0.912 177.023 176.117 -0.010 0.000 1.181 151 I CA 0.282 61.564 61.300 -0.029 0.000 1.430 151 I CB 0.971 38.958 38.000 -0.022 0.000 1.367 151 I HN 0.511 nan 8.210 nan 0.000 0.577 152 A N 5.846 128.670 122.820 0.007 0.000 2.384 152 A HA 0.511 4.831 4.320 0.000 0.000 0.312 152 A C -0.403 177.197 177.584 0.027 0.000 1.113 152 A CA -0.624 51.423 52.037 0.018 0.000 0.779 152 A CB 1.458 20.474 19.000 0.027 0.000 1.307 152 A HN 0.729 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481