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 3gtt_1_D DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGCTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 M N 1.930 121.554 119.600 0.041 0.000 2.249 2 M HA 0.264 4.744 4.480 0.000 0.000 0.340 2 M C 0.358 176.698 176.300 0.066 0.000 1.166 2 M CA 1.162 56.489 55.300 0.045 0.000 1.115 2 M CB 0.502 33.125 32.600 0.039 0.000 1.606 2 M HN 0.569 nan 8.290 nan 0.000 0.448 3 K N 1.501 121.943 120.400 0.070 0.000 2.426 3 K HA 0.874 5.194 4.320 0.000 0.000 0.251 3 K C -1.332 175.332 176.600 0.107 0.000 0.941 3 K CA -0.858 55.495 56.287 0.109 0.000 0.808 3 K CB 2.381 34.942 32.500 0.102 0.000 1.265 3 K HN 0.730 nan 8.250 nan 0.000 0.432 4 A N 1.089 124.017 122.820 0.179 0.000 2.566 4 A HA 0.838 5.158 4.320 0.000 0.000 0.292 4 A C -1.686 176.085 177.584 0.312 0.000 1.112 4 A CA -0.743 51.366 52.037 0.121 0.000 0.707 4 A CB 2.070 20.993 19.000 -0.129 0.000 1.302 4 A HN 0.404 nan 8.150 nan 0.000 0.409 5 V N -0.600 119.433 119.914 0.198 0.000 2.932 5 V HA 0.652 4.772 4.120 0.000 0.000 0.307 5 V C -1.526 174.656 176.094 0.145 0.000 1.147 5 V CA -0.330 62.088 62.300 0.196 0.000 0.951 5 V CB 1.663 33.540 31.823 0.091 0.000 1.031 5 V HN 1.644 nan 8.190 nan 0.000 0.426 6 C N 6.122 125.518 119.300 0.160 0.000 2.446 6 C HA 0.772 5.232 4.460 0.000 0.000 0.329 6 C C -0.781 174.231 174.990 0.037 0.000 1.166 6 C CA -0.328 58.765 59.018 0.124 0.000 1.341 6 C CB 0.788 28.684 27.740 0.261 0.000 1.970 6 C HN 0.812 nan 8.230 nan 0.000 0.452 7 V N 7.701 127.623 119.914 0.014 0.000 2.350 7 V HA 0.392 4.512 4.120 0.000 0.000 0.276 7 V C 0.049 176.147 176.094 0.007 0.000 1.028 7 V CA -0.200 62.099 62.300 -0.002 0.000 0.860 7 V CB 1.240 33.059 31.823 -0.007 0.000 0.990 7 V HN 0.734 nan 8.190 nan 0.000 0.453 8 L N 6.160 127.388 121.223 0.008 0.000 2.289 8 L HA 0.622 4.962 4.340 0.000 0.000 0.285 8 L C 0.079 176.944 176.870 -0.008 0.000 1.049 8 L CA -0.336 54.509 54.840 0.008 0.000 0.804 8 L CB 0.933 43.008 42.059 0.026 0.000 1.195 8 L HN 0.555 nan 8.230 nan 0.000 0.428 9 K N 1.752 122.143 120.400 -0.015 0.000 2.508 9 K HA 0.813 5.133 4.320 0.000 0.000 0.260 9 K C -0.361 176.223 176.600 -0.026 0.000 0.949 9 K CA -0.771 55.505 56.287 -0.019 0.000 0.834 9 K CB 2.811 35.301 32.500 -0.016 0.000 1.365 9 K HN 0.739 nan 8.250 nan 0.000 0.437 10 G N -0.094 108.690 108.800 -0.027 0.000 2.846 10 G HA2 0.162 4.122 3.960 0.000 0.000 0.299 10 G HA3 0.162 4.122 3.960 0.000 0.000 0.299 10 G C -0.761 174.125 174.900 -0.022 0.000 1.242 10 G CA -0.349 44.733 45.100 -0.029 0.000 0.800 10 G HN 0.490 nan 8.290 nan 0.000 0.538 11 D N -0.245 120.142 120.400 -0.021 0.000 2.339 11 D HA 0.236 4.876 4.640 0.000 0.000 0.217 11 D C 1.222 177.514 176.300 -0.013 0.000 1.050 11 D CA 0.835 54.826 54.000 -0.015 0.000 0.856 11 D CB 1.079 41.872 40.800 -0.011 0.000 0.922 11 D HN 0.429 nan 8.370 nan 0.000 0.518 12 G N 0.716 109.506 108.800 -0.016 0.000 3.264 12 G HA2 0.333 4.293 3.960 0.000 0.000 0.168 12 G HA3 0.333 4.293 3.960 0.000 0.000 0.168 12 G C -1.664 173.225 174.900 -0.019 0.000 1.145 12 G CA -0.433 44.658 45.100 -0.015 0.000 0.855 12 G HN -0.109 nan 8.290 nan 0.000 0.629 13 P HA 0.188 nan 4.420 nan 0.000 0.224 13 P C 0.366 177.644 177.300 -0.035 0.000 1.157 13 P CA 0.077 63.162 63.100 -0.026 0.000 0.799 13 P CB 0.121 31.806 31.700 -0.025 0.000 0.809 14 V N 2.394 122.281 119.914 -0.046 0.000 2.572 14 V HA 0.176 4.296 4.120 0.000 0.000 0.291 14 V C 0.362 176.428 176.094 -0.045 0.000 1.039 14 V CA 0.278 62.542 62.300 -0.061 0.000 1.055 14 V CB -0.142 31.631 31.823 -0.083 0.000 0.969 14 V HN 0.290 nan 8.190 nan 0.000 0.482 15 Q N 3.568 123.342 119.800 -0.044 0.000 2.578 15 Q HA 0.807 5.147 4.340 0.000 0.000 0.284 15 Q C -0.612 175.368 176.000 -0.032 0.000 0.960 15 Q CA -0.761 55.023 55.803 -0.031 0.000 0.809 15 Q CB 2.391 31.115 28.738 -0.024 0.000 1.462 15 Q HN 0.852 nan 8.270 nan 0.000 0.392 16 G N 0.042 108.828 108.800 -0.023 0.000 2.488 16 G HA2 0.616 4.577 3.960 0.000 0.000 0.301 16 G HA3 0.616 4.577 3.960 0.000 0.000 0.301 16 G C -1.600 173.283 174.900 -0.028 0.000 1.339 16 G CA -0.533 44.550 45.100 -0.028 0.000 0.803 16 G HN 0.507 nan 8.290 nan 0.000 0.482 17 T N 1.305 115.829 114.554 -0.049 0.000 2.949 17 T HA 0.494 4.844 4.350 0.000 0.000 0.300 17 T C -0.571 174.021 174.700 -0.181 0.000 0.988 17 T CA -0.323 61.710 62.100 -0.111 0.000 0.993 17 T CB 0.915 69.713 68.868 -0.116 0.000 0.984 17 T HN 0.412 nan 8.240 nan 0.000 0.442 18 I N 4.094 124.556 120.570 -0.179 0.000 2.336 18 I HA 0.356 4.526 4.170 0.000 0.000 0.292 18 I C 0.309 176.203 176.117 -0.372 0.000 0.991 18 I CA -0.717 60.445 61.300 -0.232 0.000 1.227 18 I CB 1.075 39.000 38.000 -0.124 0.000 1.366 18 I HN 0.594 nan 8.210 nan 0.000 0.466 19 H N 6.043 125.009 119.070 -0.174 0.000 2.472 19 H HA 0.496 5.052 4.556 -0.000 0.000 0.338 19 H C -1.103 174.092 175.328 -0.222 0.000 1.133 19 H CA -0.305 55.713 56.048 -0.050 0.000 1.216 19 H CB 1.786 31.546 29.762 -0.003 0.000 1.497 19 H HN 0.262 nan 8.280 nan 0.000 0.500 20 F N 0.658 120.696 119.950 0.146 0.000 2.520 20 F HA 0.319 4.846 4.527 0.000 0.000 0.322 20 F C 0.417 176.269 175.800 0.087 0.000 1.103 20 F CA -0.763 57.297 58.000 0.099 0.000 0.926 20 F CB 2.009 41.048 39.000 0.065 0.000 1.154 20 F HN 0.455 nan 8.300 nan 0.000 0.453 21 E N 1.975 122.312 120.200 0.228 0.000 2.260 21 E HA 0.290 4.640 4.350 0.000 0.000 0.266 21 E C -1.622 175.052 176.600 0.123 0.000 0.887 21 E CA -0.686 55.802 56.400 0.147 0.000 0.777 21 E CB 1.709 31.465 29.700 0.094 0.000 1.205 21 E HN 0.701 nan 8.360 nan 0.000 0.414 22 Q N 4.148 124.010 119.800 0.103 0.000 2.363 22 Q HA 0.200 4.540 4.340 0.000 0.000 0.265 22 Q C 0.227 176.262 176.000 0.059 0.000 1.032 22 Q CA -0.507 55.345 55.803 0.082 0.000 0.746 22 Q CB 1.188 29.975 28.738 0.082 0.000 1.237 22 Q HN 0.390 nan 8.270 nan 0.000 0.475 23 K N 2.356 122.786 120.400 0.050 0.000 2.160 23 K HA -0.041 4.279 4.320 0.000 0.000 0.206 23 K C -0.524 176.096 176.600 0.033 0.000 1.047 23 K CA 1.587 57.896 56.287 0.037 0.000 0.930 23 K CB 0.187 32.706 32.500 0.032 0.000 0.720 23 K HN 0.622 nan 8.250 nan 0.000 0.450 24 A N -2.036 120.805 122.820 0.035 0.000 2.569 24 A HA 0.379 4.699 4.320 0.000 0.000 0.292 24 A C -0.868 176.735 177.584 0.031 0.000 1.032 24 A CA -0.440 51.615 52.037 0.029 0.000 0.669 24 A CB 0.669 19.683 19.000 0.023 0.000 1.290 24 A HN -0.045 nan 8.150 nan 0.000 0.422 25 S N -0.387 115.329 115.700 0.027 0.000 2.561 25 S HA 0.391 4.861 4.470 0.000 0.000 0.294 25 S C 1.675 176.289 174.600 0.025 0.000 1.294 25 S CA 2.188 60.404 58.200 0.026 0.000 1.055 25 S CB 0.051 63.262 63.200 0.019 0.000 0.819 25 S HN 2.674 nan 8.310 nan 0.000 0.503 26 G N 3.596 112.413 108.800 0.028 0.000 2.304 26 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 26 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 26 G C 0.045 174.965 174.900 0.033 0.000 1.014 26 G CA 0.421 45.536 45.100 0.025 0.000 0.619 26 G HN 0.691 nan 8.290 nan 0.000 0.525 27 E N 1.736 121.958 120.200 0.037 0.000 2.392 27 E HA 0.384 4.734 4.350 0.000 0.000 0.256 27 E C -2.186 174.446 176.600 0.054 0.000 1.145 27 E CA -1.623 54.801 56.400 0.040 0.000 0.929 27 E CB 0.193 29.916 29.700 0.038 0.000 0.998 27 E HN 0.233 nan 8.360 nan 0.000 0.442 28 P HA 0.037 nan 4.420 nan 0.000 0.272 28 P C -0.607 176.741 177.300 0.080 0.000 1.223 28 P CA -0.187 62.953 63.100 0.066 0.000 0.784 28 P CB 0.500 32.233 31.700 0.056 0.000 0.923 29 V N 3.094 123.069 119.914 0.102 0.000 2.406 29 V HA 0.163 4.283 4.120 0.000 0.000 0.272 29 V C 0.335 176.498 176.094 0.116 0.000 1.043 29 V CA -0.463 61.916 62.300 0.131 0.000 0.915 29 V CB 1.323 33.255 31.823 0.182 0.000 0.988 29 V HN 0.222 nan 8.190 nan 0.000 0.466 30 V N 6.845 126.819 119.914 0.100 0.000 2.370 30 V HA 0.391 4.511 4.120 0.000 0.000 0.279 30 V C 0.083 176.197 176.094 0.034 0.000 1.029 30 V CA -0.370 61.967 62.300 0.062 0.000 0.870 30 V CB 1.321 33.170 31.823 0.044 0.000 0.984 30 V HN 0.619 nan 8.190 nan 0.000 0.451 31 L N 5.137 126.350 121.223 -0.018 0.000 2.325 31 L HA 0.790 5.130 4.340 0.000 0.000 0.279 31 L C 0.277 177.089 176.870 -0.097 0.000 1.054 31 L CA -0.084 54.664 54.840 -0.154 0.000 0.804 31 L CB 1.659 43.605 42.059 -0.187 0.000 1.200 31 L HN 0.780 nan 8.230 nan 0.000 0.436 32 S N 0.566 116.203 115.700 -0.105 0.000 2.651 32 S HA 1.010 5.480 4.470 0.000 0.000 0.279 32 S C -0.388 174.199 174.600 -0.022 0.000 1.148 32 S CA -0.141 58.031 58.200 -0.047 0.000 0.837 32 S CB 2.624 65.818 63.200 -0.010 0.000 1.138 32 S HN 1.162 nan 8.310 nan 0.000 0.478 33 G N -0.097 108.699 108.800 -0.006 0.000 2.350 33 G HA2 0.401 4.361 3.960 0.000 0.000 0.282 33 G HA3 0.401 4.361 3.960 0.000 0.000 0.282 33 G C -2.121 172.753 174.900 -0.042 0.000 1.314 33 G CA -0.404 44.703 45.100 0.013 0.000 0.915 33 G HN 0.957 nan 8.290 nan 0.000 0.499 34 Q N -0.861 118.909 119.800 -0.050 0.000 2.340 34 Q HA 0.716 5.056 4.340 0.000 0.000 0.276 34 Q C -1.541 174.413 176.000 -0.077 0.000 1.048 34 Q CA -0.827 54.938 55.803 -0.064 0.000 0.832 34 Q CB 2.138 30.857 28.738 -0.032 0.000 1.373 34 Q HN 0.659 nan 8.270 nan 0.000 0.409 35 I N 2.072 122.584 120.570 -0.098 0.000 2.608 35 I HA 0.574 4.744 4.170 0.000 0.000 0.295 35 I C -0.347 175.722 176.117 -0.080 0.000 1.049 35 I CA -0.704 60.540 61.300 -0.095 0.000 1.063 35 I CB 2.395 40.313 38.000 -0.137 0.000 1.248 35 I HN 0.758 nan 8.210 nan 0.000 0.424 36 T N -0.172 114.340 114.554 -0.069 0.000 2.901 36 T HA 0.669 5.019 4.350 0.000 0.000 0.293 36 T C 0.533 175.194 174.700 -0.065 0.000 1.084 36 T CA -0.166 61.899 62.100 -0.058 0.000 1.008 36 T CB 1.779 70.624 68.868 -0.039 0.000 1.170 36 T HN 1.135 nan 8.240 nan 0.000 0.509 37 G N 0.334 109.102 108.800 -0.054 0.000 2.143 37 G HA2 -0.184 3.776 3.960 0.000 0.000 0.249 37 G HA3 -0.184 3.776 3.960 0.000 0.000 0.249 37 G C -0.114 174.739 174.900 -0.079 0.000 0.981 37 G CA 0.182 45.250 45.100 -0.053 0.000 0.665 37 G HN 0.891 nan 8.290 nan 0.000 0.528 38 L N 1.750 122.909 121.223 -0.107 0.000 2.350 38 L HA 0.514 4.854 4.340 0.000 0.000 0.275 38 L C 1.565 178.414 176.870 -0.035 0.000 1.099 38 L CA -0.251 54.477 54.840 -0.187 0.000 0.808 38 L CB 1.134 43.013 42.059 -0.301 0.000 1.149 38 L HN 0.369 nan 8.230 nan 0.000 0.442 39 T N -0.923 113.658 114.554 0.045 0.000 2.932 39 T HA 0.053 4.403 4.350 0.000 0.000 0.312 39 T C 0.110 174.953 174.700 0.240 0.000 1.071 39 T CA -0.727 61.461 62.100 0.146 0.000 1.128 39 T CB 0.824 69.793 68.868 0.169 0.000 0.984 39 T HN 0.673 nan 8.240 nan 0.000 0.549 40 E N 1.082 121.354 120.200 0.120 0.000 2.442 40 E HA 0.393 4.743 4.350 0.000 0.000 0.262 40 E C 0.804 177.435 176.600 0.052 0.000 1.004 40 E CA 0.633 57.083 56.400 0.084 0.000 0.928 40 E CB -0.558 29.165 29.700 0.038 0.000 0.937 40 E HN 1.185 nan 8.360 nan 0.000 0.446 41 G N 2.788 111.600 108.800 0.020 0.000 2.396 41 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 41 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 41 G C -1.089 173.723 174.900 -0.146 0.000 1.248 41 G CA -0.577 44.480 45.100 -0.072 0.000 1.033 41 G HN 0.602 nan 8.290 nan 0.000 0.502 42 Q N 0.481 120.145 119.800 -0.228 0.000 2.243 42 Q HA 0.517 4.857 4.340 0.000 0.000 0.252 42 Q C -0.707 175.056 176.000 -0.394 0.000 0.909 42 Q CA -0.383 55.306 55.803 -0.190 0.000 0.922 42 Q CB 1.146 29.833 28.738 -0.085 0.000 1.215 42 Q HN 0.579 nan 8.270 nan 0.000 0.427 43 H N 0.557 119.641 119.070 0.023 0.000 2.589 43 H HA 0.237 4.793 4.556 0.000 0.000 0.351 43 H C 0.020 175.396 175.328 0.080 0.000 1.074 43 H CA -0.651 55.433 56.048 0.059 0.000 1.203 43 H CB 1.703 31.494 29.762 0.047 0.000 1.558 43 H HN 0.864 nan 8.280 nan 0.000 0.522 44 G N 1.556 110.482 108.800 0.211 0.000 2.474 44 G HA2 0.107 4.067 3.960 0.000 0.000 0.233 44 G HA3 0.107 4.067 3.960 0.000 0.000 0.233 44 G C -0.907 174.007 174.900 0.024 0.000 1.278 44 G CA 0.196 45.346 45.100 0.083 0.000 0.861 44 G HN 0.410 nan 8.290 nan 0.000 0.567 45 F N 2.336 121.938 119.950 -0.579 0.000 2.828 45 F HA 0.457 4.984 4.527 -0.000 0.000 0.355 45 F C -0.480 175.077 175.800 -0.406 0.000 1.200 45 F CA -1.041 56.758 58.000 -0.335 0.000 1.062 45 F CB 1.052 39.981 39.000 -0.117 0.000 1.351 45 F HN 0.609 nan 8.300 nan 0.000 0.504 46 H N 2.978 121.967 119.070 -0.135 0.000 2.768 46 H HA 0.637 5.193 4.556 -0.000 0.000 0.371 46 H C -1.075 174.152 175.328 -0.169 0.000 1.151 46 H CA -1.410 54.501 56.048 -0.228 0.000 1.165 46 H CB 2.177 31.671 29.762 -0.446 0.000 1.722 46 H HN 0.202 nan 8.280 nan 0.000 0.543 47 V N 3.465 123.352 119.914 -0.045 0.000 2.408 47 V HA 0.063 4.183 4.120 0.000 0.000 0.267 47 V C 0.332 176.434 176.094 0.014 0.000 1.047 47 V CA -0.254 62.042 62.300 -0.007 0.000 0.937 47 V CB -0.180 31.634 31.823 -0.016 0.000 0.999 47 V HN 0.732 nan 8.190 nan 0.000 0.472 48 H N 3.055 122.133 119.070 0.013 0.000 2.496 48 H HA 0.205 4.761 4.556 0.000 0.000 0.342 48 H C 0.751 176.023 175.328 -0.094 0.000 1.170 48 H CA -0.408 55.664 56.048 0.040 0.000 1.274 48 H CB 2.034 31.841 29.762 0.075 0.000 1.538 48 H HN 0.654 nan 8.280 nan 0.000 0.542 49 Q N 1.450 121.204 119.800 -0.075 0.000 2.061 49 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 49 Q C -0.456 175.270 176.000 -0.456 0.000 0.984 49 Q CA 1.666 57.253 55.803 -0.360 0.000 0.846 49 Q CB 0.246 28.573 28.738 -0.684 0.000 0.902 49 Q HN 0.421 nan 8.270 nan 0.000 0.421 50 Y N -1.592 118.711 120.300 0.005 0.000 2.409 50 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 50 Y C 0.648 176.524 175.900 -0.041 0.000 1.033 50 Y CA -1.122 56.960 58.100 -0.030 0.000 1.094 50 Y CB 1.632 40.089 38.460 -0.005 0.000 1.210 50 Y HN -0.037 nan 8.280 nan 0.000 0.456 51 G N 1.609 110.472 108.800 0.104 0.000 3.581 51 G HA2 0.072 4.032 3.960 0.000 0.000 0.255 51 G HA3 0.072 4.032 3.960 0.000 0.000 0.255 51 G C -0.708 174.214 174.900 0.036 0.000 1.121 51 G CA -0.148 44.970 45.100 0.031 0.000 1.739 51 G HN 0.490 nan 8.290 nan 0.000 0.646 52 D N 0.297 120.736 120.400 0.066 0.000 2.414 52 D HA 0.141 4.781 4.640 0.000 0.000 0.232 52 D C 0.210 176.519 176.300 0.014 0.000 1.070 52 D CA -0.739 53.276 54.000 0.024 0.000 0.839 52 D CB 1.221 42.022 40.800 0.003 0.000 1.079 52 D HN 0.085 nan 8.370 nan 0.000 0.521 53 N N 1.888 120.585 118.700 -0.004 0.000 2.234 53 N HA -0.032 4.708 4.740 0.000 0.000 0.227 53 N C 1.213 176.715 175.510 -0.013 0.000 1.151 53 N CA 0.305 53.349 53.050 -0.010 0.000 0.865 53 N CB 0.335 38.814 38.487 -0.014 0.000 1.066 53 N HN 0.382 nan 8.380 nan 0.000 0.515 54 T N -2.749 111.795 114.554 -0.015 0.000 2.929 54 T HA -0.075 4.275 4.350 0.000 0.000 0.271 54 T C 0.777 175.469 174.700 -0.014 0.000 1.085 54 T CA 1.134 63.223 62.100 -0.018 0.000 1.125 54 T CB -0.048 68.805 68.868 -0.025 0.000 0.874 54 T HN 0.029 nan 8.240 nan 0.000 0.494 55 Q N 0.678 120.471 119.800 -0.011 0.000 2.719 55 Q HA 0.545 4.885 4.340 0.000 0.000 0.376 55 Q C 0.773 176.767 176.000 -0.010 0.000 0.856 55 Q CA 0.296 56.093 55.803 -0.009 0.000 1.038 55 Q CB 0.767 29.502 28.738 -0.005 0.000 1.418 55 Q HN 0.618 nan 8.270 nan 0.000 0.395 56 G N -0.182 108.609 108.800 -0.014 0.000 2.582 56 G HA2 -0.379 3.581 3.960 0.000 0.000 0.288 56 G HA3 -0.379 3.581 3.960 0.000 0.000 0.288 56 G C 0.956 175.838 174.900 -0.030 0.000 1.247 56 G CA 0.088 45.175 45.100 -0.021 0.000 0.972 56 G HN 0.513 nan 8.290 nan 0.000 0.557 57 C N 0.206 119.478 119.300 -0.047 0.000 2.514 57 C HA 0.221 4.681 4.460 0.000 0.000 0.271 57 C C 3.068 178.016 174.990 -0.070 0.000 1.399 57 C CA 1.513 60.481 59.018 -0.083 0.000 1.765 57 C CB -1.378 26.285 27.740 -0.128 0.000 1.893 57 C HN 0.818 nan 8.230 nan 0.000 0.531 58 T N 1.908 116.446 114.554 -0.027 0.000 2.788 58 T HA -0.140 4.210 4.350 0.000 0.000 0.268 58 T C 1.907 176.626 174.700 0.033 0.000 1.044 58 T CA 2.053 64.156 62.100 0.005 0.000 1.139 58 T CB -0.318 68.558 68.868 0.013 0.000 0.867 58 T HN 0.763 nan 8.240 nan 0.000 0.454 59 S N 1.318 117.035 115.700 0.028 0.000 2.607 59 S HA 0.296 4.767 4.470 0.000 0.000 0.224 59 S C 2.126 176.798 174.600 0.121 0.000 0.969 59 S CA 0.388 58.620 58.200 0.053 0.000 0.927 59 S CB -0.284 62.926 63.200 0.017 0.000 0.772 59 S HN 0.481 nan 8.310 nan 0.000 0.533 60 A N 1.483 124.361 122.820 0.097 0.000 2.168 60 A HA 0.493 4.813 4.320 0.000 0.000 0.215 60 A C 1.596 179.326 177.584 0.242 0.000 1.152 60 A CA 0.686 52.807 52.037 0.140 0.000 0.716 60 A CB -1.246 17.752 19.000 -0.003 0.000 0.794 60 A HN 1.351 nan 8.150 nan 0.000 0.465 61 G N -0.822 108.133 108.800 0.258 0.000 2.593 61 G HA2 -0.155 3.805 3.960 0.000 0.000 0.237 61 G HA3 -0.155 3.805 3.960 0.000 0.000 0.237 61 G C -2.665 172.392 174.900 0.262 0.000 1.312 61 G CA -0.164 45.080 45.100 0.240 0.000 0.896 61 G HN 0.543 nan 8.290 nan 0.000 0.574 62 P HA 0.359 nan 4.420 nan 0.000 0.287 62 P C -0.187 177.066 177.300 -0.077 0.000 1.296 62 P CA -0.595 62.520 63.100 0.025 0.000 0.811 62 P CB 0.436 32.064 31.700 -0.121 0.000 1.211 63 H N -0.781 118.056 119.070 -0.388 0.000 3.038 63 H HA -0.053 4.503 4.556 0.000 0.000 0.338 63 H C 0.057 175.219 175.328 -0.277 0.000 1.041 63 H CA -0.551 55.234 56.048 -0.439 0.000 1.394 63 H CB -0.138 29.477 29.762 -0.244 0.000 1.357 63 H HN 0.283 nan 8.280 nan 0.000 0.600 64 F N 3.693 123.519 119.950 -0.207 0.000 2.519 64 F HA -0.047 4.480 4.527 -0.000 0.000 0.381 64 F C 0.166 175.814 175.800 -0.253 0.000 1.076 64 F CA -0.376 57.482 58.000 -0.236 0.000 1.095 64 F CB -0.379 38.498 39.000 -0.205 0.000 1.046 64 F HN 0.458 nan 8.300 nan 0.000 0.559 65 N N 7.845 126.209 118.700 -0.560 0.000 2.750 65 N HA 0.371 5.111 4.740 0.000 0.000 0.253 65 N C -2.191 172.979 175.510 -0.566 0.000 1.408 65 N CA -1.803 50.901 53.050 -0.576 0.000 0.780 65 N CB 0.834 38.989 38.487 -0.553 0.000 1.191 65 N HN 0.168 nan 8.380 nan 0.000 0.511 66 P HA -0.026 nan 4.420 nan 0.000 0.219 66 P C 0.186 177.312 177.300 -0.290 0.000 1.150 66 P CA 1.180 63.922 63.100 -0.596 0.000 0.814 66 P CB 0.200 31.406 31.700 -0.824 0.000 0.787 67 H N -1.258 117.709 119.070 -0.171 0.000 2.537 67 H HA 0.300 4.856 4.556 -0.000 0.000 0.295 67 H C 0.488 175.782 175.328 -0.057 0.000 1.054 67 H CA -0.551 55.451 56.048 -0.078 0.000 1.156 67 H CB -0.744 28.991 29.762 -0.046 0.000 1.468 67 H HN -0.065 nan 8.280 nan 0.000 0.551 68 S N 0.628 116.324 115.700 -0.007 0.000 3.405 68 S HA -0.225 4.245 4.470 0.000 0.000 0.378 68 S C 0.879 175.506 174.600 0.046 0.000 1.012 68 S CA 0.782 58.977 58.200 -0.007 0.000 1.144 68 S CB -0.975 62.225 63.200 -0.000 0.000 0.903 68 S HN 0.544 nan 8.310 nan 0.000 0.470 69 K N 0.565 121.021 120.400 0.092 0.000 2.318 69 K HA 0.380 4.700 4.320 0.000 0.000 0.243 69 K C 0.566 177.271 176.600 0.174 0.000 1.047 69 K CA -0.399 55.954 56.287 0.110 0.000 0.937 69 K CB 0.465 33.021 32.500 0.094 0.000 1.225 69 K HN 0.139 nan 8.250 nan 0.000 0.506 70 K N 0.513 120.949 120.400 0.061 0.000 2.123 70 K HA 0.141 4.461 4.320 0.000 0.000 0.248 70 K C -0.531 175.858 176.600 -0.352 0.000 0.969 70 K CA -0.651 55.643 56.287 0.011 0.000 0.882 70 K CB 1.068 33.567 32.500 -0.001 0.000 1.080 70 K HN 0.465 nan 8.250 nan 0.000 0.441 71 H N -0.379 118.321 119.070 -0.616 0.000 2.972 71 H HA 0.229 4.785 4.556 0.000 0.000 0.343 71 H C -0.005 175.108 175.328 -0.358 0.000 1.054 71 H CA 1.194 56.765 56.048 -0.795 0.000 1.412 71 H CB 0.508 30.051 29.762 -0.365 0.000 1.385 71 H HN 0.677 nan 8.280 nan 0.000 0.600 72 G N 1.899 110.152 108.800 -0.910 0.000 2.749 72 G HA2 0.494 4.454 3.960 0.000 0.000 0.300 72 G HA3 0.494 4.454 3.960 0.000 0.000 0.300 72 G C -0.381 174.214 174.900 -0.508 0.000 1.352 72 G CA -0.548 44.244 45.100 -0.513 0.000 0.789 72 G HN 0.907 nan 8.290 nan 0.000 0.509 73 G N -0.947 107.721 108.800 -0.221 0.000 2.547 73 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 73 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 73 G C -1.357 173.488 174.900 -0.091 0.000 1.211 73 G CA -0.886 44.145 45.100 -0.115 0.000 0.950 73 G HN 0.322 nan 8.290 nan 0.000 0.504 74 P HA -0.084 nan 4.420 nan 0.000 0.215 74 P C 1.936 179.230 177.300 -0.009 0.000 1.153 74 P CA 2.104 65.199 63.100 -0.009 0.000 0.853 74 P CB 0.184 31.899 31.700 0.024 0.000 0.788 75 A N -1.108 121.707 122.820 -0.009 0.000 2.067 75 A HA -0.055 4.265 4.320 0.000 0.000 0.217 75 A C 0.888 178.464 177.584 -0.014 0.000 1.156 75 A CA 0.744 52.778 52.037 -0.005 0.000 0.683 75 A CB -1.001 17.998 19.000 -0.001 0.000 0.808 75 A HN 0.105 nan 8.150 nan 0.000 0.455 76 D N 0.233 120.614 120.400 -0.031 0.000 2.399 76 D HA 0.080 4.720 4.640 0.000 0.000 0.241 76 D C 0.898 177.179 176.300 -0.032 0.000 1.133 76 D CA -0.098 53.879 54.000 -0.038 0.000 0.890 76 D CB 0.639 41.400 40.800 -0.065 0.000 1.201 76 D HN 0.249 nan 8.370 nan 0.000 0.432 77 E N 0.774 120.960 120.200 -0.024 0.000 2.028 77 E HA -0.118 4.232 4.350 0.000 0.000 0.191 77 E C 0.015 176.603 176.600 -0.020 0.000 0.988 77 E CA 0.877 57.268 56.400 -0.015 0.000 0.799 77 E CB 0.259 29.952 29.700 -0.011 0.000 0.755 77 E HN 0.404 nan 8.360 nan 0.000 0.447 78 E N 1.652 121.831 120.200 -0.035 0.000 2.070 78 E HA 0.086 4.437 4.350 0.000 0.000 0.282 78 E C -0.076 176.463 176.600 -0.102 0.000 1.104 78 E CA 0.187 56.558 56.400 -0.048 0.000 0.876 78 E CB 0.336 30.009 29.700 -0.044 0.000 1.055 78 E HN 0.226 nan 8.360 nan 0.000 0.401 79 R N 1.303 121.741 120.500 -0.104 0.000 2.716 79 R HA 0.421 4.761 4.340 0.000 0.000 0.271 79 R C -0.618 175.610 176.300 -0.121 0.000 1.028 79 R CA -0.869 55.108 56.100 -0.205 0.000 0.883 79 R CB 0.908 31.105 30.300 -0.171 0.000 1.250 79 R HN 0.334 nan 8.270 nan 0.000 0.465 80 H N -0.028 118.968 119.070 -0.123 0.000 2.707 80 H HA 0.078 4.634 4.556 0.000 0.000 0.359 80 H C 1.126 176.345 175.328 -0.182 0.000 1.113 80 H CA -0.665 55.293 56.048 -0.150 0.000 1.422 80 H CB 1.498 31.210 29.762 -0.083 0.000 1.443 80 H HN 0.282 nan 8.280 nan 0.000 0.591 81 V N 2.515 122.325 119.914 -0.173 0.000 2.380 81 V HA -0.221 3.899 4.120 0.000 0.000 0.251 81 V C 2.223 178.281 176.094 -0.059 0.000 1.063 81 V CA 2.280 64.437 62.300 -0.238 0.000 1.055 81 V CB -0.648 30.811 31.823 -0.608 0.000 0.657 81 V HN 1.063 nan 8.190 nan 0.000 0.455 82 G N -0.573 108.229 108.800 0.003 0.000 3.210 82 G HA2 -0.019 3.941 3.960 0.000 0.000 0.220 82 G HA3 -0.019 3.941 3.960 0.000 0.000 0.220 82 G C -0.024 174.867 174.900 -0.016 0.000 1.200 82 G CA -0.161 44.957 45.100 0.031 0.000 0.834 82 G HN 0.423 nan 8.290 nan 0.000 0.524 83 D N 0.910 121.299 120.400 -0.018 0.000 2.483 83 D HA 0.212 4.852 4.640 0.000 0.000 0.220 83 D C 1.152 177.478 176.300 0.044 0.000 1.173 83 D CA -0.077 53.908 54.000 -0.025 0.000 0.964 83 D CB 1.095 41.785 40.800 -0.184 0.000 1.046 83 D HN 0.135 nan 8.370 nan 0.000 0.517 84 L N 1.051 122.348 121.223 0.124 0.000 2.700 84 L HA 0.242 4.582 4.340 0.000 0.000 0.234 84 L C 1.526 178.493 176.870 0.161 0.000 1.156 84 L CA -0.257 54.659 54.840 0.126 0.000 0.946 84 L CB -0.269 41.867 42.059 0.128 0.000 1.216 84 L HN 0.490 nan 8.230 nan 0.000 0.493 85 G N 1.152 110.051 108.800 0.166 0.000 2.527 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 85 G C -0.179 174.809 174.900 0.145 0.000 1.175 85 G CA -0.308 44.883 45.100 0.152 0.000 0.962 85 G HN 0.345 nan 8.290 nan 0.000 0.560 86 N N -0.046 118.719 118.700 0.109 0.000 2.404 86 N HA 0.607 5.347 4.740 0.000 0.000 0.297 86 N C 0.013 175.539 175.510 0.027 0.000 1.163 86 N CA 0.147 53.245 53.050 0.081 0.000 0.864 86 N CB 2.413 40.931 38.487 0.052 0.000 1.247 86 N HN 1.160 nan 8.380 nan 0.000 0.510 87 V N -1.711 118.188 119.914 -0.025 0.000 2.881 87 V HA 0.715 4.835 4.120 0.000 0.000 0.316 87 V C -0.125 175.953 176.094 -0.028 0.000 1.070 87 V CA -0.474 61.752 62.300 -0.123 0.000 0.976 87 V CB 1.632 33.236 31.823 -0.365 0.000 1.038 87 V HN 0.582 nan 8.190 nan 0.000 0.446 88 T N 2.749 117.280 114.554 -0.038 0.000 2.815 88 T HA 0.777 5.127 4.350 0.000 0.000 0.289 88 T C -0.076 174.632 174.700 0.012 0.000 1.000 88 T CA 0.054 62.156 62.100 0.002 0.000 0.958 88 T CB 1.210 70.069 68.868 -0.015 0.000 0.944 88 T HN 1.329 nan 8.240 nan 0.000 0.442 89 A N 2.772 125.634 122.820 0.070 0.000 2.301 89 A HA 0.828 5.148 4.320 0.000 0.000 0.312 89 A C 0.839 178.445 177.584 0.036 0.000 1.182 89 A CA -0.587 51.481 52.037 0.052 0.000 0.826 89 A CB 0.487 19.546 19.000 0.098 0.000 1.134 89 A HN 0.929 nan 8.150 nan 0.000 0.501 90 G N 0.510 109.318 108.800 0.013 0.000 2.588 90 G HA2 0.326 4.286 3.960 0.000 0.000 0.278 90 G HA3 0.326 4.286 3.960 0.000 0.000 0.278 90 G C 0.646 175.555 174.900 0.015 0.000 1.307 90 G CA -0.410 44.696 45.100 0.009 0.000 1.016 90 G HN 0.795 nan 8.290 nan 0.000 0.503 91 K N -0.852 119.554 120.400 0.010 0.000 2.103 91 K HA -0.131 4.189 4.320 0.000 0.000 0.207 91 K C 1.974 178.579 176.600 0.008 0.000 1.048 91 K CA 1.275 57.569 56.287 0.011 0.000 0.930 91 K CB -0.114 32.390 32.500 0.007 0.000 0.716 91 K HN 0.443 nan 8.250 nan 0.000 0.444 92 D N -0.284 120.117 120.400 0.003 0.000 2.248 92 D HA -0.225 4.415 4.640 0.000 0.000 0.191 92 D C 1.389 177.687 176.300 -0.004 0.000 1.013 92 D CA 2.144 56.142 54.000 -0.002 0.000 0.883 92 D CB -0.250 40.546 40.800 -0.006 0.000 0.915 92 D HN 0.491 nan 8.370 nan 0.000 0.448 93 G N -1.886 106.915 108.800 0.001 0.000 2.195 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 93 G C 0.287 175.173 174.900 -0.023 0.000 0.984 93 G CA 0.382 45.478 45.100 -0.007 0.000 0.633 93 G HN 0.408 nan 8.290 nan 0.000 0.525 94 V N 1.566 121.467 119.914 -0.020 0.000 2.406 94 V HA 0.698 4.818 4.120 0.000 0.000 0.272 94 V C 0.701 176.773 176.094 -0.036 0.000 1.043 94 V CA 0.024 62.304 62.300 -0.032 0.000 0.915 94 V CB 1.296 33.103 31.823 -0.026 0.000 0.988 94 V HN 1.116 nan 8.190 nan 0.000 0.466 95 A N 5.211 127.995 122.820 -0.060 0.000 2.271 95 A HA 0.579 4.899 4.320 0.000 0.000 0.317 95 A C 0.015 177.543 177.584 -0.094 0.000 1.245 95 A CA -0.693 51.298 52.037 -0.077 0.000 0.857 95 A CB 0.220 19.155 19.000 -0.109 0.000 1.175 95 A HN 0.761 nan 8.150 nan 0.000 0.512 96 N N 2.405 121.058 118.700 -0.078 0.000 2.437 96 N HA 0.264 5.004 4.740 0.000 0.000 0.243 96 N C -0.414 175.035 175.510 -0.101 0.000 1.041 96 N CA -0.073 52.932 53.050 -0.076 0.000 0.940 96 N CB 1.605 40.062 38.487 -0.049 0.000 1.133 96 N HN 0.358 nan 8.380 nan 0.000 0.506 97 V N 1.321 121.152 119.914 -0.138 0.000 2.686 97 V HA 0.279 4.399 4.120 0.000 0.000 0.295 97 V C 0.742 176.772 176.094 -0.107 0.000 1.055 97 V CA -0.015 62.178 62.300 -0.178 0.000 1.050 97 V CB 1.313 32.966 31.823 -0.284 0.000 0.984 97 V HN 0.664 nan 8.190 nan 0.000 0.482 98 S N 5.052 120.700 115.700 -0.086 0.000 2.382 98 S HA 0.593 5.063 4.470 0.000 0.000 0.228 98 S C -1.140 173.447 174.600 -0.022 0.000 0.996 98 S CA -0.464 57.709 58.200 -0.046 0.000 1.094 98 S CB 0.084 63.264 63.200 -0.034 0.000 1.209 98 S HN 0.528 nan 8.310 nan 0.000 0.420 99 I N 2.805 123.374 120.570 -0.001 0.000 2.785 99 I HA 0.576 4.746 4.170 0.000 0.000 0.302 99 I C -0.319 175.822 176.117 0.041 0.000 1.069 99 I CA -0.673 60.647 61.300 0.034 0.000 1.045 99 I CB 2.298 40.348 38.000 0.084 0.000 1.236 99 I HN 0.539 nan 8.210 nan 0.000 0.429 100 E N 3.491 123.720 120.200 0.047 0.000 2.241 100 E HA 0.412 4.762 4.350 0.000 0.000 0.263 100 E C -1.922 174.715 176.600 0.062 0.000 0.882 100 E CA -0.511 55.921 56.400 0.053 0.000 0.769 100 E CB 1.996 31.720 29.700 0.039 0.000 1.185 100 E HN 0.593 nan 8.360 nan 0.000 0.415 101 D N 2.373 122.819 120.400 0.078 0.000 2.738 101 D HA 0.343 4.983 4.640 0.000 0.000 0.237 101 D C 0.158 176.509 176.300 0.085 0.000 1.123 101 D CA -0.459 53.589 54.000 0.080 0.000 0.856 101 D CB 1.307 42.163 40.800 0.093 0.000 1.552 101 D HN 0.374 nan 8.370 nan 0.000 0.480 102 R N 1.873 122.420 120.500 0.079 0.000 2.365 102 R HA 0.176 4.516 4.340 0.000 0.000 0.223 102 R C 1.117 177.486 176.300 0.114 0.000 0.899 102 R CA 0.082 56.232 56.100 0.084 0.000 1.059 102 R CB 0.626 30.963 30.300 0.063 0.000 1.086 102 R HN 0.269 nan 8.270 nan 0.000 0.522 103 V N 1.919 121.908 119.914 0.125 0.000 2.599 103 V HA 0.023 4.143 4.120 0.000 0.000 0.245 103 V C 1.288 177.526 176.094 0.240 0.000 1.046 103 V CA 0.706 63.118 62.300 0.186 0.000 1.065 103 V CB -0.173 31.720 31.823 0.118 0.000 0.703 103 V HN 0.211 nan 8.190 nan 0.000 0.464 104 I N -1.357 119.304 120.570 0.151 0.000 2.720 104 I HA 0.572 4.742 4.170 0.000 0.000 0.287 104 I C 0.042 176.261 176.117 0.169 0.000 1.090 104 I CA 0.450 61.841 61.300 0.151 0.000 1.384 104 I CB 1.099 39.172 38.000 0.122 0.000 1.420 104 I HN 0.037 nan 8.210 nan 0.000 0.575 105 S N 3.314 119.110 115.700 0.159 0.000 2.579 105 S HA 0.549 5.019 4.470 0.000 0.000 0.272 105 S C -0.019 174.618 174.600 0.062 0.000 1.141 105 S CA -0.884 57.389 58.200 0.120 0.000 0.843 105 S CB 1.589 64.868 63.200 0.132 0.000 1.122 105 S HN 0.708 nan 8.310 nan 0.000 0.468 106 L N 2.674 123.921 121.223 0.040 0.000 2.653 106 L HA 0.341 4.681 4.340 0.000 0.000 0.232 106 L C 0.124 176.993 176.870 -0.002 0.000 1.169 106 L CA -0.087 54.748 54.840 -0.009 0.000 0.951 106 L CB -0.502 41.558 42.059 0.001 0.000 1.181 106 L HN 0.644 nan 8.230 nan 0.000 0.460 107 S N -1.959 113.756 115.700 0.025 0.000 2.552 107 S HA 0.804 5.274 4.470 0.000 0.000 0.272 107 S C -0.229 174.399 174.600 0.046 0.000 1.150 107 S CA -0.265 57.950 58.200 0.025 0.000 0.849 107 S CB 2.150 65.364 63.200 0.022 0.000 1.113 107 S HN 0.342 nan 8.310 nan 0.000 0.458 108 G N 1.655 110.480 108.800 0.041 0.000 2.466 108 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 108 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 108 G C 0.332 175.281 174.900 0.081 0.000 1.237 108 G CA 0.418 45.548 45.100 0.050 0.000 0.954 108 G HN 0.884 nan 8.290 nan 0.000 0.580 109 E N -0.111 120.153 120.200 0.107 0.000 2.140 109 E HA 0.015 4.365 4.350 0.000 0.000 0.191 109 E C 1.839 178.635 176.600 0.327 0.000 0.973 109 E CA 0.996 57.503 56.400 0.178 0.000 0.829 109 E CB -0.175 29.624 29.700 0.165 0.000 0.781 109 E HN 0.702 nan 8.360 nan 0.000 0.466 110 H N 0.292 119.447 119.070 0.143 0.000 2.556 110 H HA 0.089 4.645 4.556 -0.000 0.000 0.273 110 H C 0.304 175.729 175.328 0.162 0.000 1.030 110 H CA -0.350 55.819 56.048 0.202 0.000 1.156 110 H CB 0.326 30.170 29.762 0.137 0.000 1.326 110 H HN -0.074 nan 8.280 nan 0.000 0.609 111 S N 1.294 117.101 115.700 0.179 0.000 2.525 111 S HA 0.018 4.488 4.470 0.000 0.000 0.285 111 S C 1.385 175.920 174.600 -0.108 0.000 1.283 111 S CA -0.494 57.724 58.200 0.031 0.000 1.072 111 S CB 0.103 63.304 63.200 0.002 0.000 0.867 111 S HN 0.511 nan 8.310 nan 0.000 0.492 112 I N 3.346 123.822 120.570 -0.157 0.000 3.956 112 I HA 0.382 4.552 4.170 0.000 0.000 0.333 112 I C -0.154 175.787 176.117 -0.292 0.000 1.302 112 I CA -0.563 60.565 61.300 -0.287 0.000 1.122 112 I CB 0.054 37.912 38.000 -0.237 0.000 1.013 112 I HN 0.366 nan 8.210 nan 0.000 0.405 113 I N 3.840 124.274 120.570 -0.226 0.000 2.741 113 I HA 0.099 4.269 4.170 0.000 0.000 0.288 113 I C 1.546 177.561 176.117 -0.170 0.000 1.192 113 I CA 1.334 62.517 61.300 -0.195 0.000 1.426 113 I CB -0.434 37.489 38.000 -0.128 0.000 1.367 113 I HN 0.630 nan 8.210 nan 0.000 0.563 114 G N 6.099 114.808 108.800 -0.152 0.000 2.176 114 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 114 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 114 G C 0.593 175.419 174.900 -0.123 0.000 0.979 114 G CA -0.129 44.903 45.100 -0.113 0.000 0.641 114 G HN 0.582 nan 8.290 nan 0.000 0.530 115 R N -0.488 119.901 120.500 -0.184 0.000 2.843 115 R HA 0.730 5.070 4.340 0.000 0.000 0.232 115 R C -0.415 175.813 176.300 -0.121 0.000 1.305 115 R CA -0.275 55.715 56.100 -0.184 0.000 1.096 115 R CB 0.691 30.785 30.300 -0.343 0.000 1.455 115 R HN 0.112 nan 8.270 nan 0.000 0.520 116 T N 1.474 115.987 114.554 -0.069 0.000 2.829 116 T HA 0.393 4.743 4.350 0.000 0.000 0.280 116 T C -0.462 174.240 174.700 0.004 0.000 0.999 116 T CA -0.629 61.458 62.100 -0.023 0.000 0.983 116 T CB 1.119 69.989 68.868 0.004 0.000 0.968 116 T HN 0.146 nan 8.240 nan 0.000 0.446 117 M N 3.791 123.384 119.600 -0.012 0.000 2.180 117 M HA 0.463 4.943 4.480 0.000 0.000 0.350 117 M C -0.296 175.983 176.300 -0.036 0.000 1.125 117 M CA -0.860 54.415 55.300 -0.042 0.000 1.031 117 M CB 1.060 33.651 32.600 -0.014 0.000 1.623 117 M HN 0.509 nan 8.290 nan 0.000 0.451 118 V N 3.911 123.807 119.914 -0.030 0.000 2.656 118 V HA 0.741 4.861 4.120 0.000 0.000 0.307 118 V C -1.237 174.835 176.094 -0.036 0.000 1.051 118 V CA -0.780 61.455 62.300 -0.107 0.000 0.893 118 V CB 2.122 33.726 31.823 -0.365 0.000 0.999 118 V HN 0.636 nan 8.190 nan 0.000 0.426 119 V N 6.344 126.271 119.914 0.022 0.000 2.481 119 V HA 0.608 4.728 4.120 0.000 0.000 0.286 119 V C -0.121 175.946 176.094 -0.044 0.000 1.042 119 V CA -0.127 62.254 62.300 0.135 0.000 0.928 119 V CB 1.133 33.050 31.823 0.156 0.000 0.986 119 V HN 1.079 nan 8.190 nan 0.000 0.462 120 H N 3.592 122.754 119.070 0.155 0.000 2.615 120 H HA 0.296 4.852 4.556 0.000 0.000 0.346 120 H C 0.656 176.103 175.328 0.198 0.000 1.200 120 H CA 0.144 56.294 56.048 0.170 0.000 1.264 120 H CB 1.904 31.800 29.762 0.224 0.000 1.699 120 H HN 0.856 nan 8.280 nan 0.000 0.567 121 E N 1.358 121.748 120.200 0.318 0.000 2.028 121 E HA -0.101 4.249 4.350 0.000 0.000 0.191 121 E C -0.291 176.500 176.600 0.318 0.000 0.988 121 E CA 1.110 57.669 56.400 0.266 0.000 0.799 121 E CB 0.317 30.123 29.700 0.177 0.000 0.755 121 E HN 0.406 nan 8.360 nan 0.000 0.447 122 K N 0.230 120.761 120.400 0.219 0.000 2.416 122 K HA 0.191 4.511 4.320 0.000 0.000 0.244 122 K C -0.273 176.360 176.600 0.054 0.000 1.044 122 K CA -0.749 55.593 56.287 0.092 0.000 0.972 122 K CB 0.906 33.444 32.500 0.064 0.000 1.286 122 K HN 0.002 nan 8.250 nan 0.000 0.500 123 Q N 1.375 121.162 119.800 -0.021 0.000 2.327 123 Q HA -0.010 4.330 4.340 0.000 0.000 0.254 123 Q C -0.894 175.139 176.000 0.056 0.000 0.952 123 Q CA -0.310 55.489 55.803 -0.007 0.000 0.884 123 Q CB 0.970 29.683 28.738 -0.040 0.000 1.224 123 Q HN 0.381 nan 8.270 nan 0.000 0.422 124 D N 2.516 122.979 120.400 0.105 0.000 2.343 124 D HA -0.026 4.614 4.640 0.000 0.000 0.255 124 D C -0.020 176.361 176.300 0.136 0.000 1.187 124 D CA -0.273 53.829 54.000 0.169 0.000 0.875 124 D CB 1.016 42.002 40.800 0.309 0.000 1.136 124 D HN 0.661 nan 8.370 nan 0.000 0.469 125 D N 3.659 124.126 120.400 0.112 0.000 2.349 125 D HA -0.068 4.572 4.640 0.000 0.000 0.224 125 D C 1.142 177.512 176.300 0.117 0.000 1.029 125 D CA -0.083 53.967 54.000 0.085 0.000 0.879 125 D CB -0.590 40.237 40.800 0.045 0.000 0.906 125 D HN 0.559 nan 8.370 nan 0.000 0.528 126 L N -1.161 120.192 121.223 0.217 0.000 3.843 126 L HA -0.207 4.133 4.340 0.000 0.000 0.411 126 L C 1.236 178.179 176.870 0.121 0.000 1.205 126 L CA 0.178 55.111 54.840 0.155 0.000 0.945 126 L CB -2.290 39.802 42.059 0.055 0.000 1.929 126 L HN 0.400 nan 8.230 nan 0.000 0.934 127 G N -0.515 108.446 108.800 0.269 0.000 2.143 127 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 127 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 127 G C 0.530 175.470 174.900 0.067 0.000 0.991 127 G CA 0.640 45.854 45.100 0.190 0.000 0.689 127 G HN 0.551 nan 8.290 nan 0.000 0.522 128 K N -0.140 120.292 120.400 0.053 0.000 2.537 128 K HA 0.358 4.678 4.320 0.000 0.000 0.206 128 K C 2.062 178.673 176.600 0.019 0.000 1.041 128 K CA 0.269 56.572 56.287 0.026 0.000 1.090 128 K CB 0.690 33.203 32.500 0.021 0.000 0.833 128 K HN 0.246 nan 8.250 nan 0.000 0.493 129 G N 0.430 109.241 108.800 0.019 0.000 2.572 129 G HA2 0.009 3.969 3.960 0.000 0.000 0.216 129 G HA3 0.009 3.969 3.960 0.000 0.000 0.216 129 G C 1.085 175.987 174.900 0.004 0.000 1.133 129 G CA 0.551 45.656 45.100 0.008 0.000 0.791 129 G HN 0.407 nan 8.290 nan 0.000 0.538 130 G N -0.186 108.616 108.800 0.004 0.000 2.179 130 G HA2 -0.300 3.661 3.960 0.000 0.000 0.260 130 G HA3 -0.300 3.661 3.960 0.000 0.000 0.260 130 G C 0.244 175.143 174.900 -0.002 0.000 0.977 130 G CA 0.716 45.816 45.100 0.001 0.000 0.641 130 G HN 1.033 nan 8.290 nan 0.000 0.533 131 N N -1.125 117.572 118.700 -0.005 0.000 2.531 131 N HA 0.604 5.344 4.740 0.000 0.000 0.290 131 N C 0.697 176.199 175.510 -0.013 0.000 1.257 131 N CA -0.301 52.744 53.050 -0.008 0.000 0.863 131 N CB 0.775 39.256 38.487 -0.010 0.000 1.320 131 N HN -0.001 nan 8.380 nan 0.000 0.538 132 E N -0.763 119.428 120.200 -0.015 0.000 2.107 132 E HA -0.162 4.189 4.350 0.000 0.000 0.191 132 E C 0.769 177.350 176.600 -0.032 0.000 0.982 132 E CA 0.759 57.148 56.400 -0.018 0.000 0.809 132 E CB 0.115 29.806 29.700 -0.015 0.000 0.756 132 E HN 0.530 nan 8.360 nan 0.000 0.459 133 E N 0.432 120.607 120.200 -0.040 0.000 2.058 133 E HA -0.177 4.173 4.350 0.000 0.000 0.194 133 E C 2.047 178.585 176.600 -0.103 0.000 0.997 133 E CA 0.829 57.188 56.400 -0.067 0.000 0.801 133 E CB -0.483 29.183 29.700 -0.056 0.000 0.746 133 E HN 0.083 nan 8.360 nan 0.000 0.450 134 S N 0.070 115.725 115.700 -0.075 0.000 2.380 134 S HA -0.206 4.264 4.470 0.000 0.000 0.229 134 S C 2.077 176.631 174.600 -0.077 0.000 1.043 134 S CA 2.550 60.703 58.200 -0.079 0.000 1.038 134 S CB -0.467 62.722 63.200 -0.018 0.000 0.872 134 S HN 0.511 nan 8.310 nan 0.000 0.456 135 T N -2.307 112.227 114.554 -0.033 0.000 3.072 135 T HA 0.161 4.511 4.350 0.000 0.000 0.266 135 T C 1.433 176.149 174.700 0.027 0.000 1.127 135 T CA 0.928 63.035 62.100 0.011 0.000 1.107 135 T CB -0.068 68.805 68.868 0.009 0.000 0.910 135 T HN 0.395 nan 8.240 nan 0.000 0.513 136 K N 0.847 121.209 120.400 -0.063 0.000 2.309 136 K HA 0.188 4.508 4.320 0.000 0.000 0.210 136 K C 2.401 178.817 176.600 -0.307 0.000 1.114 136 K CA 1.068 57.314 56.287 -0.068 0.000 0.912 136 K CB 0.213 32.649 32.500 -0.105 0.000 1.198 136 K HN 0.407 nan 8.250 nan 0.000 0.471 137 T N -3.216 111.065 114.554 -0.455 0.000 3.010 137 T HA 0.248 4.598 4.350 0.000 0.000 0.257 137 T C 1.255 175.549 174.700 -0.677 0.000 1.020 137 T CA 0.332 62.078 62.100 -0.591 0.000 0.938 137 T CB 0.853 69.522 68.868 -0.332 0.000 1.049 137 T HN 0.308 nan 8.240 nan 0.000 0.522 138 G N 2.627 110.961 108.800 -0.776 0.000 2.147 138 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 138 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 138 G C 0.389 175.189 174.900 -0.167 0.000 1.005 138 G CA 0.070 44.864 45.100 -0.510 0.000 0.713 138 G HN 0.609 nan 8.290 nan 0.000 0.515 139 N N -2.178 116.430 118.700 -0.154 0.000 2.714 139 N HA -0.297 4.443 4.740 0.000 0.000 0.250 139 N C 1.544 177.038 175.510 -0.026 0.000 1.117 139 N CA 1.491 54.501 53.050 -0.066 0.000 0.719 139 N CB -1.324 37.143 38.487 -0.033 0.000 1.081 139 N HN 1.568 nan 8.380 nan 0.000 0.557 140 A N 0.039 122.830 122.820 -0.049 0.000 2.172 140 A HA 0.342 4.662 4.320 0.000 0.000 0.216 140 A C 1.609 179.246 177.584 0.089 0.000 1.154 140 A CA 1.917 53.960 52.037 0.011 0.000 0.701 140 A CB -0.340 18.618 19.000 -0.071 0.000 0.789 140 A HN 1.208 nan 8.150 nan 0.000 0.465 141 G N -0.681 108.163 108.800 0.072 0.000 2.593 141 G HA2 -0.092 3.868 3.960 0.000 0.000 0.237 141 G HA3 -0.092 3.868 3.960 0.000 0.000 0.237 141 G C 0.418 175.468 174.900 0.249 0.000 1.312 141 G CA 0.479 45.659 45.100 0.134 0.000 0.896 141 G HN 1.787 nan 8.290 nan 0.000 0.574 142 S N -0.254 115.570 115.700 0.206 0.000 2.606 142 S HA 0.551 5.021 4.470 0.000 0.000 0.257 142 S C 0.487 175.206 174.600 0.198 0.000 1.327 142 S CA 0.477 58.787 58.200 0.184 0.000 0.984 142 S CB 0.787 64.048 63.200 0.101 0.000 0.941 142 S HN 0.852 nan 8.310 nan 0.000 0.576 143 R N 1.262 121.796 120.500 0.056 0.000 2.215 143 R HA 0.375 4.715 4.340 0.000 0.000 0.336 143 R C 0.421 176.671 176.300 -0.083 0.000 0.996 143 R CA -0.362 55.665 56.100 -0.120 0.000 0.847 143 R CB 0.528 30.725 30.300 -0.171 0.000 1.127 143 R HN 0.627 nan 8.270 nan 0.000 0.465 144 L N 1.156 122.328 121.223 -0.084 0.000 2.127 144 L HA 0.236 4.576 4.340 0.000 0.000 0.203 144 L C 0.903 177.735 176.870 -0.063 0.000 1.080 144 L CA 0.654 55.462 54.840 -0.054 0.000 0.768 144 L CB -0.010 42.019 42.059 -0.051 0.000 0.924 144 L HN 0.597 nan 8.230 nan 0.000 0.444 145 A N -1.014 121.759 122.820 -0.079 0.000 2.606 145 A HA 0.639 4.959 4.320 0.000 0.000 0.293 145 A C -1.114 176.430 177.584 -0.067 0.000 1.082 145 A CA -0.500 51.501 52.037 -0.060 0.000 0.685 145 A CB 1.398 20.375 19.000 -0.040 0.000 1.284 145 A HN 0.287 nan 8.150 nan 0.000 0.408 146 C N -1.224 118.046 119.300 -0.050 0.000 3.320 146 C HA 1.059 5.519 4.460 0.000 0.000 0.335 146 C C 0.072 175.049 174.990 -0.021 0.000 1.430 146 C CA -0.130 58.859 59.018 -0.047 0.000 1.271 146 C CB 1.198 28.883 27.740 -0.092 0.000 1.609 146 C HN 2.446 nan 8.230 nan 0.000 0.457 147 G N -0.214 108.579 108.800 -0.012 0.000 2.667 147 G HA2 0.612 4.572 3.960 0.000 0.000 0.294 147 G HA3 0.612 4.572 3.960 0.000 0.000 0.294 147 G C -1.546 173.346 174.900 -0.012 0.000 1.467 147 G CA -0.456 44.641 45.100 -0.006 0.000 0.852 147 G HN 1.308 nan 8.290 nan 0.000 0.521 148 V N 1.406 121.307 119.914 -0.020 0.000 2.614 148 V HA 0.273 4.393 4.120 0.000 0.000 0.291 148 V C 0.672 176.734 176.094 -0.053 0.000 1.049 148 V CA -0.303 61.974 62.300 -0.038 0.000 1.038 148 V CB 1.253 33.055 31.823 -0.035 0.000 0.980 148 V HN 0.545 nan 8.190 nan 0.000 0.481 149 I N 4.337 124.844 120.570 -0.106 0.000 2.363 149 I HA 0.370 4.540 4.170 0.000 0.000 0.292 149 I C 1.013 177.040 176.117 -0.151 0.000 1.075 149 I CA 0.520 61.712 61.300 -0.179 0.000 1.333 149 I CB 0.389 38.165 38.000 -0.374 0.000 1.415 149 I HN 0.751 nan 8.210 nan 0.000 0.502 150 G N 6.551 115.294 108.800 -0.094 0.000 2.417 150 G HA2 0.640 4.600 3.960 0.000 0.000 0.334 150 G HA3 0.640 4.600 3.960 0.000 0.000 0.334 150 G C -0.347 174.525 174.900 -0.047 0.000 1.150 150 G CA -0.802 44.261 45.100 -0.061 0.000 0.923 150 G HN 0.494 nan 8.290 nan 0.000 0.485 151 I N 1.410 121.960 120.570 -0.034 0.000 2.598 151 I HA 0.288 4.458 4.170 0.000 0.000 0.284 151 I C 0.941 177.070 176.117 0.018 0.000 1.140 151 I CA 0.304 61.597 61.300 -0.012 0.000 1.420 151 I CB 0.831 38.824 38.000 -0.011 0.000 1.387 151 I HN 0.491 nan 8.210 nan 0.000 0.553 152 A N 6.522 129.369 122.820 0.045 0.000 2.350 152 A HA 0.639 4.959 4.320 0.000 0.000 0.318 152 A C -0.382 177.237 177.584 0.058 0.000 1.132 152 A CA -0.711 51.367 52.037 0.067 0.000 0.811 152 A CB 1.213 20.285 19.000 0.119 0.000 1.313 152 A HN 0.738 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.832 119.800 0.054 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481