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 2otl_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 1.185 121.349 120.200 -0.061 0.000 2.313 2 E HA 0.554 4.904 4.350 -0.000 0.000 0.276 2 E C -0.395 176.171 176.600 -0.056 0.000 1.031 2 E CA -0.203 56.159 56.400 -0.063 0.000 0.857 2 E CB 1.419 31.063 29.700 -0.093 0.000 1.040 2 E HN 0.597 nan 8.360 nan 0.000 0.408 3 A N 5.043 127.843 122.820 -0.034 0.000 2.584 3 A HA -0.090 4.230 4.320 -0.000 0.000 0.239 3 A C 1.089 178.655 177.584 -0.029 0.000 1.043 3 A CA 0.202 52.227 52.037 -0.021 0.000 0.756 3 A CB 0.146 19.139 19.000 -0.013 0.000 0.963 3 A HN 0.926 nan 8.150 nan 0.000 0.511 4 L N 2.480 123.693 121.223 -0.015 0.000 2.141 4 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 4 L C 1.992 178.860 176.870 -0.003 0.000 1.094 4 L CA 1.485 56.318 54.840 -0.011 0.000 0.763 4 L CB -0.419 41.647 42.059 0.011 0.000 0.908 4 L HN 1.265 nan 8.230 nan 0.000 0.437 5 G N -0.164 108.637 108.800 0.001 0.000 2.137 5 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.237 5 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.237 5 G C 0.071 174.979 174.900 0.013 0.000 1.002 5 G CA 0.173 45.276 45.100 0.004 0.000 0.702 5 G HN 0.720 nan 8.290 nan 0.000 0.515 6 A N -0.714 122.117 122.820 0.018 0.000 2.555 6 A HA 0.620 4.940 4.320 -0.000 0.000 0.297 6 A C -1.034 176.567 177.584 0.028 0.000 1.060 6 A CA -0.392 51.661 52.037 0.025 0.000 0.710 6 A CB 1.042 20.064 19.000 0.037 0.000 1.282 6 A HN 0.147 nan 8.150 nan 0.000 0.399 7 D N 0.841 121.257 120.400 0.026 0.000 2.308 7 D HA 0.475 5.115 4.640 -0.000 0.000 0.251 7 D C -0.357 175.963 176.300 0.033 0.000 1.127 7 D CA 0.529 54.546 54.000 0.027 0.000 0.876 7 D CB 1.463 42.277 40.800 0.022 0.000 1.176 7 D HN 0.249 nan 8.370 nan 0.000 0.446 8 V N 2.620 122.555 119.914 0.035 0.000 2.448 8 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 8 V C 0.226 176.339 176.094 0.031 0.000 1.025 8 V CA -0.747 61.576 62.300 0.038 0.000 0.859 8 V CB 2.002 33.850 31.823 0.041 0.000 0.988 8 V HN 0.489 nan 8.190 nan 0.000 0.431 9 T N 4.793 119.365 114.554 0.030 0.000 2.747 9 T HA 0.271 4.621 4.350 -0.000 0.000 0.301 9 T C 0.044 174.755 174.700 0.018 0.000 0.952 9 T CA -0.269 61.845 62.100 0.023 0.000 0.983 9 T CB 0.451 69.332 68.868 0.023 0.000 0.930 9 T HN 0.679 nan 8.240 nan 0.000 0.494 10 Q N 1.582 121.385 119.800 0.005 0.000 2.269 10 Q HA 0.297 4.637 4.340 -0.000 0.000 0.300 10 Q C 1.356 177.349 176.000 -0.012 0.000 1.070 10 Q CA 0.402 56.196 55.803 -0.015 0.000 0.957 10 Q CB 0.343 29.050 28.738 -0.052 0.000 1.131 10 Q HN 0.833 nan 8.270 nan 0.000 0.377 11 G N 2.655 111.450 108.800 -0.009 0.000 3.159 11 G HA2 0.269 4.229 3.960 -0.000 0.000 0.232 11 G HA3 0.269 4.229 3.960 -0.000 0.000 0.232 11 G C -0.102 174.789 174.900 -0.016 0.000 1.116 11 G CA -0.124 44.974 45.100 -0.003 0.000 0.767 11 G HN 0.390 nan 8.290 nan 0.000 0.547 12 L N -0.230 120.973 121.223 -0.034 0.000 2.303 12 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 12 L C -0.409 176.426 176.870 -0.058 0.000 1.011 12 L CA -0.945 53.870 54.840 -0.041 0.000 0.818 12 L CB 2.197 44.228 42.059 -0.046 0.000 1.326 12 L HN -0.029 nan 8.230 nan 0.000 0.435 13 E N 0.065 120.236 120.200 -0.048 0.000 2.416 13 E HA 0.265 4.615 4.350 -0.000 0.000 0.273 13 E C -1.392 175.183 176.600 -0.042 0.000 0.935 13 E CA -1.071 55.298 56.400 -0.051 0.000 0.784 13 E CB 2.946 32.630 29.700 -0.028 0.000 1.301 13 E HN 0.339 nan 8.360 nan 0.000 0.454 14 K N 0.195 120.574 120.400 -0.035 0.000 2.447 14 K HA 0.122 4.442 4.320 -0.000 0.000 0.281 14 K C 0.593 177.186 176.600 -0.012 0.000 1.031 14 K CA 1.360 57.636 56.287 -0.018 0.000 1.019 14 K CB -0.070 32.430 32.500 -0.000 0.000 0.918 14 K HN 0.738 nan 8.250 nan 0.000 0.476 15 G N 2.189 110.982 108.800 -0.012 0.000 2.195 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.224 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.224 15 G C -0.067 174.826 174.900 -0.012 0.000 0.990 15 G CA 0.037 45.131 45.100 -0.009 0.000 0.639 15 G HN 0.618 nan 8.290 nan 0.000 0.514 16 S N 0.773 116.463 115.700 -0.017 0.000 2.533 16 S HA 0.509 4.979 4.470 -0.000 0.000 0.282 16 S C 0.606 175.195 174.600 -0.019 0.000 1.304 16 S CA -0.059 58.130 58.200 -0.018 0.000 1.063 16 S CB 0.611 63.796 63.200 -0.024 0.000 0.881 16 S HN 0.389 nan 8.310 nan 0.000 0.493 17 L N 5.860 127.074 121.223 -0.016 0.000 2.255 17 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 17 L C 0.284 177.143 176.870 -0.019 0.000 1.046 17 L CA -0.313 54.517 54.840 -0.017 0.000 0.816 17 L CB 0.089 42.141 42.059 -0.012 0.000 1.197 17 L HN 0.611 nan 8.230 nan 0.000 0.427 18 I N -0.876 119.679 120.570 -0.025 0.000 3.237 18 I HA 0.636 4.806 4.170 -0.000 0.000 0.308 18 I C -0.180 175.919 176.117 -0.030 0.000 1.093 18 I CA -0.748 60.534 61.300 -0.029 0.000 1.001 18 I CB 2.111 40.087 38.000 -0.040 0.000 1.245 18 I HN 0.227 nan 8.210 nan 0.000 0.485 19 T N 1.214 115.747 114.554 -0.035 0.000 2.837 19 T HA 0.221 4.571 4.350 -0.000 0.000 0.285 19 T C -0.513 174.161 174.700 -0.044 0.000 0.984 19 T CA -0.310 61.770 62.100 -0.034 0.000 1.049 19 T CB 1.001 69.851 68.868 -0.029 0.000 0.947 19 T HN 0.661 nan 8.240 nan 0.000 0.472 20 C N 4.187 123.463 119.300 -0.039 0.000 2.227 20 C HA 0.607 5.067 4.460 -0.000 0.000 0.333 20 C C 1.294 176.259 174.990 -0.042 0.000 1.145 20 C CA -0.852 58.139 59.018 -0.044 0.000 1.643 20 C CB -2.226 25.491 27.740 -0.038 0.000 2.185 20 C HN 0.982 nan 8.230 nan 0.000 0.497 21 A N 5.337 128.127 122.820 -0.051 0.000 3.029 21 A HA 0.433 4.753 4.320 -0.000 0.000 0.251 21 A C 0.114 177.675 177.584 -0.038 0.000 1.749 21 A CA 0.187 52.197 52.037 -0.044 0.000 1.386 21 A CB -0.665 18.302 19.000 -0.056 0.000 1.043 21 A HN 1.003 nan 8.150 nan 0.000 0.638 22 D N -1.899 118.482 120.400 -0.032 0.000 2.692 22 D HA 0.107 4.747 4.640 -0.000 0.000 0.290 22 D C -0.312 175.975 176.300 -0.022 0.000 1.281 22 D CA -0.556 53.428 54.000 -0.027 0.000 0.804 22 D CB -0.038 40.742 40.800 -0.033 0.000 1.331 22 D HN 0.004 nan 8.370 nan 0.000 0.432 23 N N -0.986 117.702 118.700 -0.019 0.000 2.327 23 N HA 0.008 4.748 4.740 -0.000 0.000 0.231 23 N C 0.861 176.361 175.510 -0.016 0.000 1.130 23 N CA 0.379 53.420 53.050 -0.015 0.000 0.845 23 N CB -0.384 38.096 38.487 -0.012 0.000 1.073 23 N HN 0.548 nan 8.380 nan 0.000 0.496 24 T N -3.970 110.572 114.554 -0.020 0.000 2.867 24 T HA 0.140 4.490 4.350 -0.000 0.000 0.268 24 T C 1.543 176.233 174.700 -0.017 0.000 1.057 24 T CA 1.368 63.456 62.100 -0.020 0.000 1.136 24 T CB -0.344 68.509 68.868 -0.025 0.000 0.874 24 T HN 0.420 nan 8.240 nan 0.000 0.466 25 G N 0.744 109.535 108.800 -0.016 0.000 2.255 25 G HA2 0.145 4.105 3.960 -0.000 0.000 0.196 25 G HA3 0.145 4.105 3.960 -0.000 0.000 0.196 25 G C 0.162 175.053 174.900 -0.015 0.000 0.998 25 G CA -0.201 44.891 45.100 -0.014 0.000 0.656 25 G HN 1.102 nan 8.290 nan 0.000 0.490 26 A N 0.413 123.222 122.820 -0.018 0.000 2.260 26 A HA 0.824 5.144 4.320 -0.000 0.000 0.308 26 A C 1.065 178.637 177.584 -0.021 0.000 1.254 26 A CA 0.167 52.192 52.037 -0.020 0.000 0.874 26 A CB 0.577 19.563 19.000 -0.024 0.000 1.153 26 A HN 0.352 nan 8.150 nan 0.000 0.527 27 R N 1.310 121.799 120.500 -0.018 0.000 2.072 27 R HA 0.127 4.467 4.340 -0.000 0.000 0.214 27 R C 0.477 176.766 176.300 -0.020 0.000 1.168 27 R CA 0.583 56.672 56.100 -0.017 0.000 1.020 27 R CB 0.135 30.427 30.300 -0.013 0.000 0.914 27 R HN 0.822 nan 8.270 nan 0.000 0.449 28 E N 1.169 121.358 120.200 -0.018 0.000 2.179 28 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 28 E C -1.139 175.448 176.600 -0.022 0.000 0.945 28 E CA -0.338 56.050 56.400 -0.019 0.000 0.792 28 E CB 1.078 30.769 29.700 -0.015 0.000 1.125 28 E HN 0.027 nan 8.360 nan 0.000 0.397 29 L N 3.616 124.824 121.223 -0.026 0.000 2.333 29 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 29 L C -0.301 176.554 176.870 -0.025 0.000 1.010 29 L CA -0.941 53.882 54.840 -0.028 0.000 0.818 29 L CB 1.859 43.896 42.059 -0.037 0.000 1.306 29 L HN 0.468 nan 8.230 nan 0.000 0.430 30 K N 1.905 122.292 120.400 -0.023 0.000 2.413 30 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 30 K C -1.203 175.385 176.600 -0.021 0.000 0.946 30 K CA -0.604 55.671 56.287 -0.020 0.000 0.823 30 K CB 1.831 34.322 32.500 -0.015 0.000 1.109 30 K HN 0.356 nan 8.250 nan 0.000 0.427 31 V N 6.669 126.568 119.914 -0.024 0.000 2.529 31 V HA 0.031 4.151 4.120 -0.000 0.000 0.292 31 V C 1.296 177.380 176.094 -0.016 0.000 1.028 31 V CA 0.352 62.637 62.300 -0.025 0.000 1.074 31 V CB 0.685 32.488 31.823 -0.033 0.000 0.958 31 V HN 0.849 nan 8.190 nan 0.000 0.481 32 I N 2.001 122.564 120.570 -0.010 0.000 3.194 32 I HA 0.140 4.310 4.170 -0.000 0.000 0.271 32 I C 0.821 176.943 176.117 0.008 0.000 1.150 32 I CA 0.669 61.969 61.300 -0.001 0.000 1.440 32 I CB 0.722 38.723 38.000 0.002 0.000 1.276 32 I HN 0.631 nan 8.210 nan 0.000 0.457 33 S N -0.424 115.284 115.700 0.013 0.000 2.607 33 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 33 S C -0.857 173.763 174.600 0.033 0.000 1.148 33 S CA -0.496 57.722 58.200 0.032 0.000 0.833 33 S CB 3.030 66.257 63.200 0.045 0.000 1.130 33 S HN -0.169 nan 8.310 nan 0.000 0.470 34 V N 2.264 122.212 119.914 0.057 0.000 2.350 34 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 34 V C -0.194 175.990 176.094 0.150 0.000 1.014 34 V CA -0.660 61.678 62.300 0.064 0.000 0.831 34 V CB 0.716 32.505 31.823 -0.055 0.000 1.000 34 V HN 0.969 nan 8.190 nan 0.000 0.433 35 H N 3.957 123.064 119.070 0.062 0.000 3.140 35 H HA 0.308 4.864 4.556 0.000 0.000 0.316 35 H C 1.389 176.781 175.328 0.105 0.000 0.986 35 H CA 2.063 58.155 56.048 0.073 0.000 1.397 35 H CB 0.570 30.367 29.762 0.058 0.000 1.377 35 H HN 1.055 nan 8.280 nan 0.000 0.585 36 G N 3.113 111.755 108.800 -0.263 0.000 2.189 36 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 36 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 36 G C -0.110 174.817 174.900 0.045 0.000 0.975 36 G CA 0.571 45.611 45.100 -0.100 0.000 0.644 36 G HN 0.758 nan 8.290 nan 0.000 0.537 37 Y N 2.028 122.306 120.300 -0.037 0.000 2.323 37 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 37 Y C 0.357 176.245 175.900 -0.021 0.000 1.092 37 Y CA -0.579 57.514 58.100 -0.012 0.000 1.150 37 Y CB 1.668 40.133 38.460 0.008 0.000 1.200 37 Y HN 0.577 nan 8.280 nan 0.000 0.472 38 S N 3.754 119.008 115.700 -0.744 0.000 2.614 38 S HA 0.743 5.213 4.470 -0.000 0.000 0.288 38 S C -0.127 173.948 174.600 -0.875 0.000 1.137 38 S CA -0.369 57.496 58.200 -0.558 0.000 0.992 38 S CB 1.267 64.302 63.200 -0.276 0.000 1.026 38 S HN 1.020 nan 8.310 nan 0.000 0.486 39 G N 1.051 109.502 108.800 -0.582 0.000 2.928 39 G HA2 0.673 4.633 3.960 -0.000 0.000 0.163 39 G HA3 0.673 4.633 3.960 -0.000 0.000 0.163 39 G C -0.309 174.504 174.900 -0.144 0.000 1.573 39 G CA -0.223 44.683 45.100 -0.323 0.000 1.084 39 G HN 1.010 nan 8.290 nan 0.000 0.569 40 T N -1.283 113.247 114.554 -0.040 0.000 2.853 40 T HA 0.385 4.735 4.350 -0.000 0.000 0.311 40 T C -0.819 173.881 174.700 0.000 0.000 1.307 40 T CA -0.660 61.425 62.100 -0.025 0.000 1.019 40 T CB 1.441 70.301 68.868 -0.014 0.000 1.264 40 T HN 0.527 nan 8.240 nan 0.000 0.497 41 K N 2.639 123.038 120.400 -0.003 0.000 2.511 41 K HA -0.107 4.213 4.320 -0.000 0.000 0.277 41 K C 0.510 177.117 176.600 0.013 0.000 1.025 41 K CA 0.974 57.263 56.287 0.004 0.000 1.112 41 K CB 0.005 32.505 32.500 0.000 0.000 0.859 41 K HN 0.697 nan 8.250 nan 0.000 0.485 42 N N 0.769 119.479 118.700 0.016 0.000 2.951 42 N HA -0.243 4.497 4.740 -0.000 0.000 0.218 42 N C -0.211 175.317 175.510 0.030 0.000 0.858 42 N CA 1.308 54.370 53.050 0.020 0.000 1.050 42 N CB -0.865 37.631 38.487 0.015 0.000 1.012 42 N HN 0.734 nan 8.380 nan 0.000 0.611 43 R N 2.079 122.603 120.500 0.040 0.000 2.370 43 R HA 0.240 4.580 4.340 -0.000 0.000 0.309 43 R C 0.149 176.495 176.300 0.077 0.000 1.059 43 R CA -0.147 55.990 56.100 0.061 0.000 0.981 43 R CB 0.239 30.588 30.300 0.082 0.000 0.972 43 R HN 0.142 nan 8.270 nan 0.000 0.437 44 L N 7.814 129.073 121.223 0.060 0.000 2.361 44 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 44 L C -1.604 175.305 176.870 0.064 0.000 1.113 44 L CA -2.047 52.824 54.840 0.051 0.000 0.849 44 L CB 0.599 42.672 42.059 0.024 0.000 1.155 44 L HN 0.525 nan 8.230 nan 0.000 0.452 45 P HA -0.044 nan 4.420 nan 0.000 0.258 45 P C -0.938 176.250 177.300 -0.187 0.000 1.172 45 P CA 0.195 63.334 63.100 0.064 0.000 0.762 45 P CB 0.155 31.931 31.700 0.127 0.000 0.764 46 K N 2.262 122.391 120.400 -0.452 0.000 2.138 46 K HA 0.790 5.110 4.320 -0.000 0.000 0.263 46 K C -0.740 175.617 176.600 -0.405 0.000 0.965 46 K CA -1.092 54.984 56.287 -0.350 0.000 0.868 46 K CB 1.743 34.116 32.500 -0.211 0.000 1.083 46 K HN 0.356 nan 8.250 nan 0.000 0.443 47 A N 1.976 124.670 122.820 -0.211 0.000 2.414 47 A HA 0.797 5.117 4.320 -0.000 0.000 0.306 47 A C -0.570 176.963 177.584 -0.084 0.000 1.054 47 A CA -0.473 51.474 52.037 -0.150 0.000 0.724 47 A CB 1.874 20.806 19.000 -0.113 0.000 1.267 47 A HN 0.898 nan 8.150 nan 0.000 0.418 48 G N -0.289 108.478 108.800 -0.054 0.000 2.949 48 G HA2 0.564 4.524 3.960 -0.000 0.000 0.285 48 G HA3 0.564 4.524 3.960 -0.000 0.000 0.285 48 G C -0.875 174.020 174.900 -0.008 0.000 1.395 48 G CA -0.864 44.222 45.100 -0.023 0.000 0.901 48 G HN 1.179 nan 8.290 nan 0.000 0.519 49 L N 0.594 121.820 121.223 0.004 0.000 2.513 49 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 49 L C 1.357 178.253 176.870 0.043 0.000 1.187 49 L CA 1.846 56.688 54.840 0.004 0.000 0.895 49 L CB 0.402 42.474 42.059 0.021 0.000 1.147 49 L HN 1.525 nan 8.230 nan 0.000 0.483 50 G N 2.333 111.176 108.800 0.070 0.000 2.176 50 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 50 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 50 G C -0.089 174.941 174.900 0.218 0.000 0.986 50 G CA 0.021 45.218 45.100 0.161 0.000 0.643 50 G HN 0.641 nan 8.290 nan 0.000 0.522 51 D N 0.184 120.655 120.400 0.119 0.000 2.229 51 D HA 0.476 5.116 4.640 -0.000 0.000 0.249 51 D C 0.221 176.547 176.300 0.044 0.000 1.027 51 D CA -0.190 53.874 54.000 0.106 0.000 0.923 51 D CB 1.454 42.278 40.800 0.040 0.000 1.174 51 D HN 0.254 nan 8.370 nan 0.000 0.443 52 K N 2.476 122.910 120.400 0.057 0.000 2.292 52 K HA 0.350 4.670 4.320 -0.000 0.000 0.270 52 K C -0.177 176.420 176.600 -0.005 0.000 1.062 52 K CA -0.471 55.773 56.287 -0.071 0.000 0.916 52 K CB 0.109 32.539 32.500 -0.116 0.000 1.166 52 K HN 0.448 nan 8.250 nan 0.000 0.458 53 I N -0.077 120.466 120.570 -0.045 0.000 2.793 53 I HA 0.470 4.640 4.170 -0.000 0.000 0.313 53 I C -0.360 175.745 176.117 -0.019 0.000 0.998 53 I CA -0.783 60.508 61.300 -0.015 0.000 1.140 53 I CB 2.003 39.980 38.000 -0.037 0.000 1.327 53 I HN 0.243 nan 8.210 nan 0.000 0.491 54 T N 3.477 118.033 114.554 0.003 0.000 2.837 54 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 54 T C -0.152 174.540 174.700 -0.014 0.000 0.984 54 T CA -0.388 61.712 62.100 0.001 0.000 1.049 54 T CB 1.679 70.560 68.868 0.021 0.000 0.947 54 T HN 0.457 nan 8.240 nan 0.000 0.472 55 V N 1.472 121.373 119.914 -0.021 0.000 3.102 55 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 55 V C -0.235 175.848 176.094 -0.019 0.000 1.135 55 V CA -1.003 61.283 62.300 -0.024 0.000 1.022 55 V CB 2.293 34.094 31.823 -0.036 0.000 1.056 55 V HN 0.839 nan 8.190 nan 0.000 0.436 56 S N 0.702 116.391 115.700 -0.018 0.000 2.503 56 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 56 S C -0.924 173.666 174.600 -0.017 0.000 1.087 56 S CA -0.481 57.710 58.200 -0.015 0.000 1.042 56 S CB 1.708 64.901 63.200 -0.011 0.000 1.043 56 S HN 0.547 nan 8.310 nan 0.000 0.489 57 V N 5.683 125.587 119.914 -0.016 0.000 2.389 57 V HA 0.220 4.340 4.120 -0.000 0.000 0.264 57 V C 1.181 177.266 176.094 -0.014 0.000 1.049 57 V CA -0.067 62.223 62.300 -0.017 0.000 0.932 57 V CB 0.428 32.241 31.823 -0.017 0.000 1.011 57 V HN 1.086 nan 8.190 nan 0.000 0.475 58 T N 3.873 118.418 114.554 -0.014 0.000 2.852 58 T HA 0.070 4.420 4.350 -0.000 0.000 0.256 58 T C 0.684 175.377 174.700 -0.011 0.000 1.038 58 T CA 0.969 63.062 62.100 -0.012 0.000 1.141 58 T CB 0.126 68.987 68.868 -0.012 0.000 0.869 58 T HN 0.531 nan 8.240 nan 0.000 0.439 59 K N -0.218 120.175 120.400 -0.012 0.000 2.395 59 K HA 0.622 4.942 4.320 -0.000 0.000 0.247 59 K C -0.158 176.435 176.600 -0.012 0.000 0.973 59 K CA -0.658 55.622 56.287 -0.011 0.000 0.828 59 K CB 2.485 34.980 32.500 -0.010 0.000 1.272 59 K HN 0.347 nan 8.250 nan 0.000 0.439 60 G N -0.070 108.724 108.800 -0.010 0.000 2.315 60 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.296 60 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.296 60 G C -0.847 174.048 174.900 -0.009 0.000 1.289 60 G CA -0.675 44.419 45.100 -0.010 0.000 0.996 60 G HN 0.663 nan 8.290 nan 0.000 0.487 61 T N -0.256 114.293 114.554 -0.009 0.000 2.928 61 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 61 T C -1.046 173.649 174.700 -0.008 0.000 1.035 61 T CA 0.029 62.124 62.100 -0.008 0.000 1.145 61 T CB 1.323 70.186 68.868 -0.008 0.000 0.963 61 T HN 0.301 nan 8.240 nan 0.000 0.545 62 P HA -0.184 nan 4.420 nan 0.000 0.218 62 P C 1.572 178.868 177.300 -0.006 0.000 1.150 62 P CA 1.111 64.208 63.100 -0.006 0.000 0.841 62 P CB 0.112 31.809 31.700 -0.005 0.000 0.784 63 E N -1.253 118.943 120.200 -0.007 0.000 2.028 63 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 63 E C 1.895 178.490 176.600 -0.009 0.000 0.988 63 E CA 1.208 57.604 56.400 -0.007 0.000 0.799 63 E CB -0.697 28.998 29.700 -0.007 0.000 0.755 63 E HN 0.282 nan 8.360 nan 0.000 0.447 64 M N 0.321 119.915 119.600 -0.010 0.000 2.349 64 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 64 M C 1.270 177.563 176.300 -0.012 0.000 1.076 64 M CA 0.300 55.593 55.300 -0.012 0.000 1.126 64 M CB -0.571 32.021 32.600 -0.014 0.000 1.392 64 M HN -0.078 nan 8.290 nan 0.000 0.440 65 R N 1.353 121.847 120.500 -0.010 0.000 2.585 65 R HA -0.034 4.306 4.340 -0.000 0.000 0.275 65 R C 0.332 176.627 176.300 -0.009 0.000 1.018 65 R CA 0.600 56.695 56.100 -0.010 0.000 1.072 65 R CB 0.314 30.609 30.300 -0.008 0.000 0.953 65 R HN 0.303 nan 8.270 nan 0.000 0.419 66 R N 0.802 121.297 120.500 -0.009 0.000 3.892 66 R HA -0.210 4.130 4.340 -0.000 0.000 0.441 66 R C -0.503 175.793 176.300 -0.008 0.000 1.052 66 R CA 1.128 57.224 56.100 -0.008 0.000 1.190 66 R CB -0.976 29.320 30.300 -0.006 0.000 1.808 66 R HN 0.731 nan 8.270 nan 0.000 0.538 67 Q N 0.261 120.056 119.800 -0.010 0.000 2.260 67 Q HA 0.457 4.797 4.340 -0.000 0.000 0.238 67 Q C -0.309 175.685 176.000 -0.011 0.000 0.948 67 Q CA -0.385 55.413 55.803 -0.010 0.000 0.895 67 Q CB 2.055 30.787 28.738 -0.012 0.000 1.218 67 Q HN -0.080 nan 8.270 nan 0.000 0.470 68 V N 4.096 124.004 119.914 -0.009 0.000 2.293 68 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 68 V C -0.377 175.710 176.094 -0.012 0.000 1.021 68 V CA -0.224 62.071 62.300 -0.009 0.000 0.815 68 V CB 0.353 32.174 31.823 -0.004 0.000 1.025 68 V HN 0.535 nan 8.190 nan 0.000 0.448 69 L N 3.296 124.508 121.223 -0.018 0.000 2.279 69 L HA 0.686 5.026 4.340 -0.000 0.000 0.262 69 L C 0.047 176.898 176.870 -0.033 0.000 1.019 69 L CA -0.895 53.929 54.840 -0.025 0.000 0.823 69 L CB 2.045 44.085 42.059 -0.032 0.000 1.358 69 L HN 0.409 nan 8.230 nan 0.000 0.432 70 E N 0.099 120.272 120.200 -0.044 0.000 2.250 70 E HA 0.763 5.113 4.350 -0.000 0.000 0.269 70 E C -0.894 175.648 176.600 -0.098 0.000 1.018 70 E CA -0.614 55.748 56.400 -0.063 0.000 0.873 70 E CB 2.088 31.747 29.700 -0.068 0.000 1.134 70 E HN 0.630 nan 8.360 nan 0.000 0.403 71 A N 1.150 123.893 122.820 -0.128 0.000 2.599 71 A HA 0.591 4.911 4.320 -0.000 0.000 0.290 71 A C -1.531 175.909 177.584 -0.240 0.000 1.101 71 A CA -0.614 51.324 52.037 -0.166 0.000 0.674 71 A CB 1.428 20.358 19.000 -0.118 0.000 1.277 71 A HN 0.301 nan 8.150 nan 0.000 0.419 72 V N 0.658 120.399 119.914 -0.289 0.000 2.604 72 V HA 0.451 4.571 4.120 -0.000 0.000 0.305 72 V C -0.261 175.711 176.094 -0.202 0.000 1.043 72 V CA -0.660 61.420 62.300 -0.365 0.000 0.888 72 V CB 1.734 33.163 31.823 -0.657 0.000 0.995 72 V HN 0.708 nan 8.190 nan 0.000 0.429 73 V N 5.604 125.439 119.914 -0.133 0.000 2.439 73 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 73 V C 0.857 176.890 176.094 -0.102 0.000 1.040 73 V CA 0.294 62.533 62.300 -0.101 0.000 1.002 73 V CB 1.134 32.917 31.823 -0.068 0.000 1.000 73 V HN 0.737 nan 8.190 nan 0.000 0.477 74 V N 5.347 125.169 119.914 -0.153 0.000 3.085 74 V HA 0.238 4.358 4.120 -0.000 0.000 0.245 74 V C 0.951 176.792 176.094 -0.422 0.000 1.114 74 V CA 0.981 63.160 62.300 -0.201 0.000 1.108 74 V CB 0.161 31.883 31.823 -0.168 0.000 0.798 74 V HN 0.796 nan 8.190 nan 0.000 0.471 75 R N 0.165 120.392 120.500 -0.456 0.000 2.771 75 R HA 0.673 5.013 4.340 -0.000 0.000 0.274 75 R C -1.292 174.815 176.300 -0.321 0.000 0.987 75 R CA -0.544 55.093 56.100 -0.773 0.000 0.908 75 R CB 2.206 32.095 30.300 -0.685 0.000 1.213 75 R HN 0.416 nan 8.270 nan 0.000 0.468 76 Q N 0.679 120.394 119.800 -0.141 0.000 2.386 76 Q HA 0.375 4.715 4.340 -0.000 0.000 0.274 76 Q C -0.436 175.672 176.000 0.179 0.000 1.011 76 Q CA -0.989 54.836 55.803 0.036 0.000 0.867 76 Q CB 2.036 30.791 28.738 0.028 0.000 1.409 76 Q HN 0.441 nan 8.270 nan 0.000 0.395 77 R N 0.559 121.127 120.500 0.113 0.000 2.092 77 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 77 R C 0.267 176.621 176.300 0.089 0.000 1.119 77 R CA 0.992 57.158 56.100 0.109 0.000 0.970 77 R CB -0.029 30.309 30.300 0.063 0.000 0.864 77 R HN 0.458 nan 8.270 nan 0.000 0.440 78 K N 1.909 122.352 120.400 0.070 0.000 2.401 78 K HA 0.070 4.390 4.320 -0.000 0.000 0.278 78 K C -2.411 174.230 176.600 0.068 0.000 1.018 78 K CA -1.721 54.597 56.287 0.052 0.000 0.981 78 K CB 0.610 33.132 32.500 0.037 0.000 0.933 78 K HN -0.224 nan 8.250 nan 0.000 0.477 79 P HA 0.087 nan 4.420 nan 0.000 0.271 79 P C -0.753 176.576 177.300 0.049 0.000 1.238 79 P CA -0.035 63.087 63.100 0.037 0.000 0.794 79 P CB 0.338 32.045 31.700 0.013 0.000 0.959 80 I N -2.993 117.604 120.570 0.045 0.000 2.894 80 I HA 0.667 4.837 4.170 -0.000 0.000 0.302 80 I C -0.876 175.258 176.117 0.029 0.000 1.188 80 I CA -1.459 59.871 61.300 0.050 0.000 1.014 80 I CB 2.880 40.930 38.000 0.083 0.000 1.242 80 I HN 0.116 nan 8.210 nan 0.000 0.430 81 R N 3.527 124.043 120.500 0.026 0.000 2.532 81 R HA 0.618 4.958 4.340 -0.000 0.000 0.295 81 R C -0.891 175.419 176.300 0.017 0.000 0.968 81 R CA -0.698 55.411 56.100 0.016 0.000 0.916 81 R CB 1.607 31.915 30.300 0.013 0.000 1.124 81 R HN 0.776 nan 8.270 nan 0.000 0.463 82 R N 3.334 123.840 120.500 0.010 0.000 2.758 82 R HA 0.275 4.615 4.340 -0.000 0.000 0.265 82 R C -1.818 174.486 176.300 0.007 0.000 1.016 82 R CA -2.054 54.052 56.100 0.010 0.000 1.040 82 R CB 1.235 31.538 30.300 0.006 0.000 1.152 82 R HN 0.477 nan 8.270 nan 0.000 0.503 83 P HA -0.227 nan 4.420 nan 0.000 0.217 83 P C 0.463 177.765 177.300 0.003 0.000 1.148 83 P CA 1.434 64.536 63.100 0.005 0.000 0.834 83 P CB 0.083 31.786 31.700 0.004 0.000 0.783 84 D N -2.159 118.241 120.400 0.001 0.000 2.336 84 D HA -0.001 4.639 4.640 -0.000 0.000 0.229 84 D C 1.402 177.701 176.300 -0.002 0.000 1.061 84 D CA 0.931 54.931 54.000 -0.001 0.000 0.875 84 D CB -0.314 40.484 40.800 -0.002 0.000 0.904 84 D HN 0.251 nan 8.370 nan 0.000 0.525 85 G N 0.445 109.244 108.800 -0.001 0.000 2.420 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 85 G C 0.594 175.491 174.900 -0.004 0.000 1.117 85 G CA 0.197 45.296 45.100 -0.001 0.000 0.657 85 G HN 0.449 nan 8.290 nan 0.000 0.512 86 T N 4.160 118.709 114.554 -0.007 0.000 2.933 86 T HA 0.399 4.749 4.350 -0.000 0.000 0.306 86 T C 0.690 175.381 174.700 -0.015 0.000 1.045 86 T CA 0.288 62.380 62.100 -0.014 0.000 1.143 86 T CB 0.673 69.531 68.868 -0.018 0.000 1.003 86 T HN 0.431 nan 8.240 nan 0.000 0.540 87 R N 1.671 122.159 120.500 -0.021 0.000 2.500 87 R HA 0.651 4.991 4.340 -0.000 0.000 0.277 87 R C -0.700 175.572 176.300 -0.047 0.000 1.026 87 R CA -0.696 55.391 56.100 -0.022 0.000 1.058 87 R CB 1.127 31.416 30.300 -0.018 0.000 1.078 87 R HN 0.405 nan 8.270 nan 0.000 0.509 88 V N 2.418 122.300 119.914 -0.054 0.000 2.638 88 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 88 V C -0.385 175.617 176.094 -0.153 0.000 1.052 88 V CA -0.896 61.326 62.300 -0.131 0.000 0.885 88 V CB 2.074 33.822 31.823 -0.126 0.000 0.999 88 V HN 0.767 nan 8.190 nan 0.000 0.424 89 K N 3.100 123.340 120.400 -0.267 0.000 2.508 89 K HA 0.786 5.106 4.320 -0.000 0.000 0.260 89 K C -1.672 174.706 176.600 -0.371 0.000 0.949 89 K CA -0.743 55.434 56.287 -0.183 0.000 0.834 89 K CB 2.335 34.807 32.500 -0.046 0.000 1.365 89 K HN 0.279 nan 8.250 nan 0.000 0.437 90 F N 0.551 120.502 119.950 0.001 0.000 2.461 90 F HA 0.271 4.798 4.527 -0.000 0.000 0.332 90 F C 1.756 177.555 175.800 -0.000 0.000 1.073 90 F CA -0.813 57.187 58.000 0.001 0.000 1.017 90 F CB 1.067 40.068 39.000 0.001 0.000 1.301 90 F HN 0.750 nan 8.300 nan 0.000 0.492 91 E N 0.427 120.752 120.200 0.207 0.000 2.435 91 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 91 E C -0.714 175.942 176.600 0.094 0.000 1.029 91 E CA 0.680 57.145 56.400 0.108 0.000 0.865 91 E CB -0.142 29.607 29.700 0.081 0.000 0.833 91 E HN 0.770 nan 8.360 nan 0.000 0.510 92 D N -1.160 119.310 120.400 0.117 0.000 2.713 92 D HA 0.130 4.770 4.640 -0.000 0.000 0.306 92 D C -0.854 175.467 176.300 0.034 0.000 1.299 92 D CA -0.731 53.304 54.000 0.058 0.000 0.823 92 D CB -0.161 40.657 40.800 0.030 0.000 1.353 92 D HN -0.191 nan 8.370 nan 0.000 0.447 93 N N -0.471 118.227 118.700 -0.003 0.000 2.408 93 N HA 0.676 5.416 4.740 -0.000 0.000 0.280 93 N C -0.930 174.543 175.510 -0.062 0.000 1.002 93 N CA -0.418 52.610 53.050 -0.037 0.000 0.907 93 N CB 1.859 40.331 38.487 -0.024 0.000 1.161 93 N HN 0.662 nan 8.380 nan 0.000 0.488 94 A N 0.752 123.509 122.820 -0.106 0.000 2.572 94 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 94 A C -1.386 176.127 177.584 -0.119 0.000 1.072 94 A CA -0.651 51.324 52.037 -0.103 0.000 0.691 94 A CB 1.695 20.634 19.000 -0.102 0.000 1.291 94 A HN 0.681 nan 8.150 nan 0.000 0.404 95 A N 0.165 122.926 122.820 -0.099 0.000 2.515 95 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 95 A C -1.373 176.152 177.584 -0.100 0.000 1.094 95 A CA -0.547 51.426 52.037 -0.107 0.000 0.718 95 A CB 1.574 20.514 19.000 -0.100 0.000 1.307 95 A HN 1.480 nan 8.150 nan 0.000 0.408 96 V N 2.301 122.145 119.914 -0.117 0.000 2.378 96 V HA 0.290 4.410 4.120 -0.000 0.000 0.288 96 V C -0.009 176.016 176.094 -0.116 0.000 1.016 96 V CA -0.289 61.948 62.300 -0.104 0.000 0.840 96 V CB 1.203 32.965 31.823 -0.101 0.000 0.994 96 V HN 0.750 nan 8.190 nan 0.000 0.431 97 I N 5.045 125.562 120.570 -0.089 0.000 2.845 97 I HA 0.079 4.249 4.170 -0.000 0.000 0.296 97 I C 0.001 176.062 176.117 -0.094 0.000 1.216 97 I CA 0.829 62.078 61.300 -0.085 0.000 1.438 97 I CB 0.500 38.464 38.000 -0.060 0.000 1.342 97 I HN 0.290 nan 8.210 nan 0.000 0.577 98 V N 5.142 124.993 119.914 -0.105 0.000 3.040 98 V HA 0.286 4.406 4.120 -0.000 0.000 0.312 98 V C -0.420 175.627 176.094 -0.078 0.000 1.115 98 V CA -0.698 61.537 62.300 -0.108 0.000 0.998 98 V CB 2.320 34.036 31.823 -0.179 0.000 1.042 98 V HN 0.902 nan 8.190 nan 0.000 0.433 99 D N 0.720 121.085 120.400 -0.059 0.000 2.530 99 D HA 0.225 4.865 4.640 -0.000 0.000 0.282 99 D C 0.834 177.111 176.300 -0.037 0.000 1.204 99 D CA -0.257 53.719 54.000 -0.040 0.000 1.093 99 D CB 0.512 41.297 40.800 -0.026 0.000 1.154 99 D HN 0.498 nan 8.370 nan 0.000 0.593 100 E N -1.055 119.133 120.200 -0.021 0.000 2.150 100 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 100 E C 0.970 177.565 176.600 -0.008 0.000 0.985 100 E CA 0.712 57.104 56.400 -0.013 0.000 0.814 100 E CB -0.115 29.584 29.700 -0.003 0.000 0.752 100 E HN 0.353 nan 8.360 nan 0.000 0.466 101 N N 0.851 119.548 118.700 -0.005 0.000 2.383 101 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 101 N C -0.445 175.076 175.510 0.018 0.000 1.141 101 N CA 0.351 53.406 53.050 0.008 0.000 0.851 101 N CB 0.457 38.949 38.487 0.008 0.000 0.976 101 N HN 0.200 nan 8.380 nan 0.000 0.465 102 E N -0.094 120.106 120.200 -0.000 0.000 3.070 102 E HA -0.140 4.210 4.350 -0.000 0.000 0.285 102 E C -1.150 175.454 176.600 0.006 0.000 0.972 102 E CA 0.519 56.921 56.400 0.004 0.000 0.915 102 E CB -1.096 28.679 29.700 0.125 0.000 1.466 102 E HN 0.356 nan 8.360 nan 0.000 0.432 103 D N 1.371 121.766 120.400 -0.008 0.000 2.177 103 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 103 D C -2.132 174.151 176.300 -0.029 0.000 1.063 103 D CA -1.716 52.281 54.000 -0.006 0.000 0.867 103 D CB 0.961 41.760 40.800 -0.001 0.000 1.168 103 D HN -0.092 nan 8.370 nan 0.000 0.445 104 P HA -0.007 nan 4.420 nan 0.000 0.264 104 P C 0.682 177.962 177.300 -0.033 0.000 1.193 104 P CA -0.058 63.017 63.100 -0.041 0.000 0.763 104 P CB 1.350 33.031 31.700 -0.031 0.000 0.810 105 R N 2.997 123.473 120.500 -0.040 0.000 2.075 105 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 105 R C 1.300 177.585 176.300 -0.024 0.000 1.126 105 R CA 1.513 57.594 56.100 -0.031 0.000 0.963 105 R CB -0.592 29.687 30.300 -0.035 0.000 0.858 105 R HN 0.639 nan 8.270 nan 0.000 0.435 106 G N -1.463 107.321 108.800 -0.026 0.000 2.563 106 G HA2 0.147 4.107 3.960 -0.000 0.000 0.283 106 G HA3 0.147 4.107 3.960 -0.000 0.000 0.283 106 G C 0.209 175.099 174.900 -0.017 0.000 1.309 106 G CA -0.200 44.887 45.100 -0.021 0.000 1.022 106 G HN 0.192 nan 8.290 nan 0.000 0.501 107 T N -0.286 114.260 114.554 -0.013 0.000 3.033 107 T HA 0.170 4.520 4.350 -0.000 0.000 0.248 107 T C 0.553 175.248 174.700 -0.008 0.000 1.040 107 T CA 0.797 62.891 62.100 -0.009 0.000 1.133 107 T CB 0.039 68.903 68.868 -0.007 0.000 0.895 107 T HN 0.520 nan 8.240 nan 0.000 0.465 108 E N 0.852 121.046 120.200 -0.010 0.000 2.222 108 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 108 E C -1.254 175.339 176.600 -0.012 0.000 0.884 108 E CA -0.452 55.943 56.400 -0.008 0.000 0.764 108 E CB 2.156 31.852 29.700 -0.006 0.000 1.169 108 E HN 0.158 nan 8.360 nan 0.000 0.413 109 L N 3.588 124.805 121.223 -0.010 0.000 2.264 109 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 109 L C 0.128 176.992 176.870 -0.010 0.000 1.039 109 L CA -0.607 54.224 54.840 -0.014 0.000 0.829 109 L CB 0.296 42.347 42.059 -0.014 0.000 1.211 109 L HN 0.333 nan 8.230 nan 0.000 0.427 110 K N 2.083 122.475 120.400 -0.013 0.000 2.276 110 K HA 0.430 4.750 4.320 -0.000 0.000 0.259 110 K C 0.790 177.387 176.600 -0.005 0.000 1.001 110 K CA 0.218 56.501 56.287 -0.007 0.000 0.927 110 K CB 0.565 33.060 32.500 -0.009 0.000 0.969 110 K HN 0.742 nan 8.250 nan 0.000 0.490 111 G N 1.894 110.698 108.800 0.006 0.000 2.939 111 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.278 111 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.278 111 G C -2.396 172.519 174.900 0.026 0.000 1.487 111 G CA -0.876 44.235 45.100 0.018 0.000 0.935 111 G HN 0.476 nan 8.290 nan 0.000 0.553 112 P HA 0.612 nan 4.420 nan 0.000 0.275 112 P C 0.071 177.410 177.300 0.064 0.000 1.266 112 P CA -0.194 62.960 63.100 0.090 0.000 0.793 112 P CB 0.915 32.711 31.700 0.161 0.000 1.074 113 I N -1.205 119.421 120.570 0.093 0.000 2.994 113 I HA 0.431 4.601 4.170 -0.000 0.000 0.306 113 I C -0.202 175.997 176.117 0.135 0.000 1.195 113 I CA -1.433 59.883 61.300 0.027 0.000 1.001 113 I CB 2.236 40.239 38.000 0.006 0.000 1.244 113 I HN 0.303 nan 8.210 nan 0.000 0.437 114 A N 2.914 125.790 122.820 0.094 0.000 2.354 114 A HA 0.376 4.696 4.320 -0.000 0.000 0.269 114 A C 1.129 178.787 177.584 0.123 0.000 1.109 114 A CA -0.372 51.799 52.037 0.224 0.000 0.800 114 A CB 0.414 19.548 19.000 0.224 0.000 1.045 114 A HN 0.942 nan 8.150 nan 0.000 0.489 115 R N 1.199 121.768 120.500 0.115 0.000 2.096 115 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 115 R C 0.797 177.128 176.300 0.053 0.000 1.127 115 R CA 1.913 58.054 56.100 0.069 0.000 0.968 115 R CB -0.356 29.976 30.300 0.054 0.000 0.861 115 R HN 0.676 nan 8.270 nan 0.000 0.440 116 E N 0.989 121.226 120.200 0.061 0.000 2.209 116 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 116 E C 1.893 178.509 176.600 0.027 0.000 0.993 116 E CA 1.288 57.711 56.400 0.038 0.000 0.819 116 E CB -0.008 29.721 29.700 0.049 0.000 0.745 116 E HN 0.169 nan 8.360 nan 0.000 0.477 117 V N 0.611 120.560 119.914 0.057 0.000 2.626 117 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 117 V C 2.136 178.267 176.094 0.062 0.000 1.067 117 V CA 1.486 63.843 62.300 0.094 0.000 1.081 117 V CB -0.735 31.163 31.823 0.124 0.000 0.686 117 V HN 0.349 nan 8.190 nan 0.000 0.468 118 A N -0.495 122.346 122.820 0.035 0.000 1.858 118 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 118 A C 2.164 179.724 177.584 -0.040 0.000 1.190 118 A CA 1.856 53.902 52.037 0.015 0.000 0.617 118 A CB -0.544 18.467 19.000 0.018 0.000 0.827 118 A HN 0.568 nan 8.150 nan 0.000 0.443 119 Q N -1.134 118.631 119.800 -0.058 0.000 2.368 119 Q HA -0.165 4.175 4.340 -0.000 0.000 0.210 119 Q C 2.193 178.082 176.000 -0.185 0.000 0.982 119 Q CA 1.272 57.020 55.803 -0.092 0.000 0.884 119 Q CB -0.077 28.619 28.738 -0.071 0.000 0.933 119 Q HN 0.609 nan 8.270 nan 0.000 0.460 120 R N -1.040 119.273 120.500 -0.312 0.000 2.102 120 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 120 R C -0.002 175.785 176.300 -0.856 0.000 1.131 120 R CA 0.354 56.034 56.100 -0.700 0.000 1.054 120 R CB 0.572 30.218 30.300 -1.090 0.000 0.954 120 R HN 0.050 nan 8.270 nan 0.000 0.465 121 F N 0.203 120.142 119.950 -0.018 0.000 2.366 121 F HA 0.337 4.864 4.527 -0.000 0.000 0.357 121 F C 1.272 177.062 175.800 -0.017 0.000 1.107 121 F CA -0.794 57.193 58.000 -0.022 0.000 1.208 121 F CB 1.313 40.295 39.000 -0.030 0.000 1.464 121 F HN 0.092 nan 8.300 nan 0.000 0.501 122 G N 1.010 109.852 108.800 0.070 0.000 2.459 122 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 122 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 122 G C 1.856 176.792 174.900 0.058 0.000 1.183 122 G CA 1.317 46.444 45.100 0.045 0.000 0.776 122 G HN 0.569 nan 8.290 nan 0.000 0.552 123 S N 0.015 115.755 115.700 0.066 0.000 2.400 123 S HA -0.087 4.383 4.470 -0.000 0.000 0.232 123 S C 2.242 176.869 174.600 0.046 0.000 1.025 123 S CA 1.526 59.755 58.200 0.047 0.000 0.993 123 S CB -0.358 62.866 63.200 0.041 0.000 0.808 123 S HN 0.116 nan 8.310 nan 0.000 0.478 124 V N 2.056 122.014 119.914 0.073 0.000 2.407 124 V HA 0.011 4.131 4.120 -0.000 0.000 0.245 124 V C 3.112 179.235 176.094 0.048 0.000 1.041 124 V CA 1.372 63.702 62.300 0.051 0.000 1.040 124 V CB -1.348 30.513 31.823 0.063 0.000 0.671 124 V HN 0.664 nan 8.190 nan 0.000 0.455 125 A N 0.849 123.709 122.820 0.066 0.000 1.851 125 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 125 A C 2.098 179.701 177.584 0.031 0.000 1.195 125 A CA 2.043 54.109 52.037 0.048 0.000 0.622 125 A CB -0.889 18.138 19.000 0.045 0.000 0.831 125 A HN 0.686 nan 8.150 nan 0.000 0.444 126 S N -1.012 114.705 115.700 0.028 0.000 3.120 126 S HA 0.520 4.990 4.470 -0.000 0.000 0.259 126 S C 0.545 175.155 174.600 0.016 0.000 1.191 126 S CA 0.430 58.642 58.200 0.019 0.000 1.257 126 S CB -0.114 63.096 63.200 0.017 0.000 0.964 126 S HN 1.186 nan 8.310 nan 0.000 0.473 127 A N -0.488 122.341 122.820 0.016 0.000 2.733 127 A HA 0.741 5.061 4.320 -0.000 0.000 0.232 127 A C 0.631 178.220 177.584 0.008 0.000 1.251 127 A CA 0.178 52.221 52.037 0.009 0.000 1.015 127 A CB -0.007 18.997 19.000 0.006 0.000 1.291 127 A HN 0.816 nan 8.150 nan 0.000 0.595 128 A N 0.443 123.270 122.820 0.013 0.000 2.310 128 A HA 0.557 4.877 4.320 -0.000 0.000 0.299 128 A C 1.352 178.945 177.584 0.015 0.000 1.147 128 A CA 0.485 52.530 52.037 0.013 0.000 0.818 128 A CB 0.265 19.277 19.000 0.019 0.000 1.096 128 A HN 0.669 nan 8.150 nan 0.000 0.495 129 T N 0.426 114.989 114.554 0.014 0.000 2.809 129 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 129 T C 0.679 175.391 174.700 0.021 0.000 1.039 129 T CA 0.926 63.035 62.100 0.015 0.000 1.141 129 T CB -0.273 68.603 68.868 0.013 0.000 0.869 129 T HN 0.523 nan 8.240 nan 0.000 0.437 130 M N 0.823 120.440 119.600 0.028 0.000 2.465 130 M HA 0.580 5.060 4.480 -0.000 0.000 0.316 130 M C -1.365 174.965 176.300 0.050 0.000 1.121 130 M CA -0.643 54.680 55.300 0.038 0.000 0.934 130 M CB 3.015 35.642 32.600 0.045 0.000 1.692 130 M HN 0.048 nan 8.290 nan 0.000 0.444 131 I N 2.970 123.572 120.570 0.053 0.000 2.503 131 I HA 0.382 4.552 4.170 -0.000 0.000 0.282 131 I C -0.601 175.558 176.117 0.071 0.000 1.059 131 I CA -0.698 60.641 61.300 0.065 0.000 1.081 131 I CB 1.546 39.576 38.000 0.049 0.000 1.210 131 I HN 0.404 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.979 119.914 0.108 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.351 62.300 0.085 0.000 1.235 132 V CB 0.000 31.878 31.823 0.092 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556