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 2xux_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 2.135 123.358 121.223 -0.000 0.000 2.435 6 L HA 0.308 4.648 4.340 -0.000 0.000 0.258 6 L C 1.992 178.862 176.870 -0.000 0.000 1.257 6 L CA 0.589 55.429 54.840 -0.000 0.000 0.823 6 L CB 0.273 42.331 42.059 -0.000 0.000 1.111 6 L HN 0.650 nan 8.230 nan 0.000 0.543 7 R N 0.424 120.924 120.500 -0.000 0.000 2.055 7 R HA 0.050 4.390 4.340 -0.000 0.000 0.228 7 R C -1.322 174.978 176.300 -0.001 0.000 1.143 7 R CA 1.057 57.157 56.100 -0.001 0.000 0.945 7 R CB -1.268 29.032 30.300 -0.001 0.000 0.841 7 R HN 0.569 nan 8.270 nan 0.000 0.429 8 P HA 0.152 nan 4.420 nan 0.000 0.249 8 P C -1.047 176.253 177.300 -0.001 0.000 1.686 8 P CA 0.382 63.482 63.100 -0.001 0.000 0.873 8 P CB 0.081 31.781 31.700 -0.001 0.000 1.828 9 N N -0.687 118.013 118.700 -0.001 0.000 2.257 9 N HA 0.124 4.864 4.740 -0.000 0.000 0.200 9 N C -1.113 174.397 175.510 -0.001 0.000 1.163 9 N CA -0.030 53.020 53.050 -0.001 0.000 0.891 9 N CB -0.452 38.035 38.487 -0.000 0.000 1.067 9 N HN 0.356 nan 8.380 nan 0.000 0.497 10 P HA 0.570 nan 4.420 nan 0.000 0.338 10 P C -0.344 176.955 177.300 -0.001 0.000 1.273 10 P CA -0.416 62.684 63.100 -0.000 0.000 0.778 10 P CB 1.072 32.771 31.700 -0.000 0.000 1.452 11 G N -1.072 107.728 108.800 -0.000 0.000 3.002 11 G HA2 0.411 4.371 3.960 -0.000 0.000 0.224 11 G HA3 0.411 4.371 3.960 -0.000 0.000 0.224 11 G C 0.161 175.061 174.900 -0.001 0.000 1.013 11 G CA 0.259 45.359 45.100 -0.001 0.000 1.200 11 G HN 0.908 nan 8.290 nan 0.000 0.589 12 A N 0.359 123.178 122.820 -0.000 0.000 1.371 12 A HA -0.069 4.251 4.320 -0.000 0.000 0.173 12 A C 0.975 178.559 177.584 -0.000 0.000 1.184 12 A CA 1.230 53.267 52.037 -0.000 0.000 0.625 12 A CB -0.949 18.051 19.000 -0.000 0.000 1.069 12 A HN 2.470 nan 8.150 nan 0.000 0.142 13 N N 2.084 120.784 118.700 -0.000 0.000 3.127 13 N HA 0.296 5.035 4.740 -0.000 0.000 0.317 13 N C 0.611 176.121 175.510 0.000 0.000 1.242 13 N CA 0.187 53.237 53.050 0.000 0.000 1.203 13 N CB -0.027 38.461 38.487 0.000 0.000 1.462 13 N HN 0.889 nan 8.380 nan 0.000 0.546 14 K N -0.380 120.020 120.400 -0.000 0.000 9.996 14 K HA -0.226 4.094 4.320 -0.000 0.000 0.474 14 K C -0.475 176.125 176.600 -0.000 0.000 0.771 14 K CA 0.715 57.002 56.287 -0.000 0.000 1.797 14 K CB -0.974 31.525 32.500 -0.000 0.000 0.688 14 K HN 0.231 nan 8.250 nan 0.000 1.063 15 R N 2.553 123.053 120.500 0.000 0.000 2.606 15 R HA 0.039 4.379 4.340 -0.000 0.000 0.276 15 R C 1.051 177.352 176.300 0.001 0.000 1.416 15 R CA 0.742 56.842 56.100 0.001 0.000 1.064 15 R CB 0.086 30.386 30.300 0.001 0.000 1.117 15 R HN 0.358 nan 8.270 nan 0.000 0.543 16 R N 0.554 121.055 120.500 0.001 0.000 2.470 16 R HA 0.087 4.427 4.340 -0.000 0.000 0.210 16 R C 0.389 176.690 176.300 0.001 0.000 0.873 16 R CA -0.236 55.864 56.100 0.001 0.000 1.015 16 R CB -0.222 30.078 30.300 0.000 0.000 1.348 16 R HN 0.185 nan 8.270 nan 0.000 0.650 17 K N 1.643 122.043 120.400 0.000 0.000 3.529 17 K HA -0.255 4.065 4.320 -0.000 0.000 0.269 17 K C 0.330 176.931 176.600 0.001 0.000 0.818 17 K CA 0.394 56.681 56.287 0.000 0.000 0.606 17 K CB -0.290 32.210 32.500 0.001 0.000 1.633 17 K HN 0.200 nan 8.250 nan 0.000 0.454 18 R N 0.536 121.037 120.500 0.001 0.000 2.355 18 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 18 R C 0.384 176.685 176.300 0.001 0.000 1.107 18 R CA 1.187 57.288 56.100 0.001 0.000 1.021 18 R CB -0.519 29.782 30.300 0.001 0.000 0.852 18 R HN 0.369 nan 8.270 nan 0.000 0.475 19 V N -0.417 119.497 119.914 -0.000 0.000 2.421 19 V HA 0.423 4.543 4.120 -0.000 0.000 0.271 19 V C 0.750 176.845 176.094 0.001 0.000 1.031 19 V CA -0.443 61.856 62.300 -0.001 0.000 1.032 19 V CB 0.626 32.446 31.823 -0.004 0.000 1.009 19 V HN 0.116 nan 8.190 nan 0.000 0.477 20 G N 4.151 112.952 108.800 0.003 0.000 2.511 20 G HA2 0.475 4.434 3.960 -0.000 0.000 0.316 20 G HA3 0.475 4.434 3.960 -0.000 0.000 0.316 20 G C -0.318 174.586 174.900 0.006 0.000 1.210 20 G CA -1.262 43.842 45.100 0.007 0.000 0.969 20 G HN 0.880 nan 8.290 nan 0.000 0.492 21 R N 0.160 120.666 120.500 0.010 0.000 2.248 21 R HA 0.341 4.681 4.340 -0.000 0.000 0.337 21 R C 0.416 176.722 176.300 0.011 0.000 1.085 21 R CA -0.091 56.014 56.100 0.009 0.000 0.934 21 R CB -0.106 30.201 30.300 0.012 0.000 1.034 21 R HN 0.495 nan 8.270 nan 0.000 0.465 22 G N 4.141 112.945 108.800 0.006 0.000 2.338 22 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 22 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 22 G C -2.247 172.660 174.900 0.012 0.000 1.140 22 G CA -1.166 43.939 45.100 0.009 0.000 0.860 22 G HN 0.537 nan 8.290 nan 0.000 0.470 23 P HA 0.263 nan 4.420 nan 0.000 0.304 23 P C 0.253 177.565 177.300 0.020 0.000 1.747 23 P CA -0.220 62.892 63.100 0.019 0.000 1.355 23 P CB 1.278 32.991 31.700 0.023 0.000 1.657 24 G N 0.532 109.342 108.800 0.017 0.000 2.716 24 G HA2 0.535 4.495 3.960 -0.000 0.000 0.333 24 G HA3 0.535 4.495 3.960 -0.000 0.000 0.333 24 G C -0.570 174.341 174.900 0.019 0.000 1.168 24 G CA -0.377 44.733 45.100 0.017 0.000 1.064 24 G HN 0.170 nan 8.290 nan 0.000 0.479 25 S N -0.007 115.710 115.700 0.027 0.000 2.597 25 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 25 S C 0.852 175.483 174.600 0.050 0.000 1.132 25 S CA -0.061 58.161 58.200 0.036 0.000 0.835 25 S CB 1.096 64.319 63.200 0.038 0.000 1.092 25 S HN 0.891 nan 8.310 nan 0.000 0.457 26 G N -0.309 108.525 108.800 0.057 0.000 2.471 26 G HA2 0.087 4.046 3.960 -0.000 0.000 0.219 26 G HA3 0.087 4.046 3.960 -0.000 0.000 0.219 26 G C 0.372 175.328 174.900 0.092 0.000 1.125 26 G CA 0.799 45.933 45.100 0.055 0.000 0.775 26 G HN 0.984 nan 8.290 nan 0.000 0.548 27 H N -1.785 117.282 119.070 -0.005 0.000 2.609 27 H HA 0.515 5.071 4.556 -0.000 0.000 0.344 27 H C 0.624 175.947 175.328 -0.008 0.000 1.040 27 H CA -0.222 55.822 56.048 -0.006 0.000 1.216 27 H CB 1.380 31.139 29.762 -0.006 0.000 1.529 27 H HN 0.259 nan 8.280 nan 0.000 0.519 28 G N 3.965 113.018 108.800 0.421 0.000 2.344 28 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 28 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 28 G C -1.238 173.723 174.900 0.101 0.000 1.293 28 G CA -0.673 44.601 45.100 0.290 0.000 1.305 28 G HN 0.509 nan 8.290 nan 0.000 0.484 29 K N 2.335 122.770 120.400 0.059 0.000 2.354 29 K HA 0.714 5.034 4.320 -0.000 0.000 0.257 29 K C -0.155 176.461 176.600 0.027 0.000 1.062 29 K CA 0.027 56.328 56.287 0.022 0.000 0.971 29 K CB 1.349 33.853 32.500 0.007 0.000 1.305 29 K HN 0.583 nan 8.250 nan 0.000 0.449 30 T N -0.150 114.416 114.554 0.020 0.000 0.000 30 T HA 0.617 4.967 4.350 -0.000 0.000 0.000 30 T C 1.118 175.825 174.700 0.012 0.000 0.000 30 T CA -0.326 61.785 62.100 0.018 0.000 0.000 30 T CB 1.538 70.415 68.868 0.015 0.000 0.000 30 T HN 0.433 nan 8.240 nan 0.000 0.000 31 A N 1.284 124.111 122.820 0.011 0.000 2.710 31 A HA -0.372 3.948 4.320 -0.000 0.000 0.309 31 A C 2.154 179.746 177.584 0.013 0.000 4.150 31 A CA 4.108 56.151 52.037 0.010 0.000 0.983 31 A CB -2.765 16.238 19.000 0.006 0.000 0.655 31 A HN 1.425 nan 8.150 nan 0.000 0.407 32 T N -2.735 111.827 114.554 0.013 0.000 2.869 32 T HA 0.107 4.457 4.350 -0.000 0.000 0.270 32 T C 0.875 175.592 174.700 0.028 0.000 1.082 32 T CA 1.789 63.900 62.100 0.019 0.000 1.123 32 T CB -0.337 68.542 68.868 0.019 0.000 0.856 32 T HN 1.605 nan 8.240 nan 0.000 0.499 33 R N 0.484 120.998 120.500 0.024 0.000 1.113 33 R HA 0.004 4.343 4.340 -0.000 0.000 0.421 33 R C 0.461 176.784 176.300 0.037 0.000 1.359 33 R CA 0.659 56.776 56.100 0.029 0.000 1.299 33 R CB -1.278 29.043 30.300 0.035 0.000 3.643 33 R HN 0.808 nan 8.270 nan 0.000 0.496 34 G N 3.945 112.756 108.800 0.018 0.000 2.368 34 G HA2 0.125 4.085 3.960 -0.000 0.000 0.247 34 G HA3 0.125 4.085 3.960 -0.000 0.000 0.247 34 G C -0.318 174.620 174.900 0.062 0.000 0.855 34 G CA 1.153 46.235 45.100 -0.029 0.000 0.943 34 G HN 0.931 nan 8.290 nan 0.000 0.374 35 H N 0.431 119.506 119.070 0.008 0.000 3.367 35 H HA -0.192 4.364 4.556 -0.000 0.000 0.169 35 H C 1.162 176.493 175.328 0.005 0.000 0.986 35 H CA 0.873 56.925 56.048 0.007 0.000 1.289 35 H CB -0.710 29.057 29.762 0.007 0.000 1.824 35 H HN 1.134 nan 8.280 nan 0.000 0.302 36 K N -1.949 118.539 120.400 0.148 0.000 1.667 36 K HA -0.165 4.155 4.320 -0.000 0.000 0.669 36 K C 0.933 177.562 176.600 0.048 0.000 1.959 36 K CA 1.763 58.093 56.287 0.072 0.000 0.980 36 K CB -1.691 30.845 32.500 0.061 0.000 1.773 36 K HN 1.691 nan 8.250 nan 0.000 0.520 37 G N 0.532 109.351 108.800 0.032 0.000 2.157 37 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.239 37 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.239 37 G C 0.387 175.296 174.900 0.014 0.000 0.982 37 G CA 1.417 46.529 45.100 0.021 0.000 0.650 37 G HN 0.675 nan 8.290 nan 0.000 0.527 38 Q N -1.783 118.026 119.800 0.014 0.000 2.418 38 Q HA 0.763 5.103 4.340 -0.000 0.000 0.176 38 Q C 0.382 176.385 176.000 0.005 0.000 0.747 38 Q CA -0.112 55.697 55.803 0.009 0.000 0.776 38 Q CB 0.826 29.569 28.738 0.009 0.000 1.118 38 Q HN 0.115 nan 8.270 nan 0.000 0.570 39 K N -0.689 119.712 120.400 0.003 0.000 2.927 39 K HA 0.094 4.414 4.320 -0.000 0.000 0.305 39 K C -1.283 175.314 176.600 -0.005 0.000 1.129 39 K CA 0.486 56.772 56.287 -0.001 0.000 0.898 39 K CB 1.346 33.844 32.500 -0.003 0.000 1.401 39 K HN 0.426 nan 8.250 nan 0.000 0.372 40 S N 1.101 116.796 115.700 -0.008 0.000 3.696 40 S HA -0.133 4.336 4.470 -0.000 0.000 0.302 40 S C -0.963 173.631 174.600 -0.011 0.000 1.182 40 S CA 1.203 59.395 58.200 -0.013 0.000 0.857 40 S CB -0.561 62.629 63.200 -0.016 0.000 0.960 40 S HN 0.408 nan 8.310 nan 0.000 0.559 41 R N 0.702 121.198 120.500 -0.007 0.000 2.734 41 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 41 R C 0.198 176.498 176.300 -0.001 0.000 1.785 41 R CA 0.169 56.266 56.100 -0.005 0.000 1.461 41 R CB 0.040 30.341 30.300 0.001 0.000 1.308 41 R HN 0.337 nan 8.270 nan 0.000 0.586 42 S N -1.857 113.841 115.700 -0.004 0.000 2.475 42 S HA 0.236 4.706 4.470 -0.000 0.000 0.270 42 S C 0.940 175.539 174.600 -0.002 0.000 1.026 42 S CA 0.194 58.393 58.200 -0.001 0.000 1.437 42 S CB 1.485 64.683 63.200 -0.002 0.000 1.215 42 S HN 0.531 nan 8.310 nan 0.000 0.648 43 G N 0.451 109.248 108.800 -0.005 0.000 4.791 43 G HA2 0.529 4.489 3.960 -0.000 0.000 0.219 43 G HA3 0.529 4.489 3.960 -0.000 0.000 0.219 43 G C 0.202 175.099 174.900 -0.005 0.000 0.699 43 G CA 0.451 45.549 45.100 -0.004 0.000 1.017 43 G HN 1.318 nan 8.290 nan 0.000 0.670 44 G N -0.609 108.186 108.800 -0.008 0.000 2.453 44 G HA2 0.383 4.343 3.960 -0.000 0.000 0.665 44 G HA3 0.383 4.343 3.960 -0.000 0.000 0.665 44 G C -0.802 174.090 174.900 -0.013 0.000 1.411 44 G CA -0.199 44.895 45.100 -0.008 0.000 0.889 44 G HN 0.886 nan 8.290 nan 0.000 0.651 45 L N 0.362 121.579 121.223 -0.011 0.000 2.985 45 L HA 0.841 5.180 4.340 -0.000 0.000 0.201 45 L C 1.971 178.831 176.870 -0.016 0.000 1.291 45 L CA -0.130 54.701 54.840 -0.014 0.000 1.141 45 L CB 0.549 42.604 42.059 -0.007 0.000 2.131 45 L HN 0.688 nan 8.230 nan 0.000 0.538 46 K N -1.165 119.223 120.400 -0.020 0.000 2.121 46 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 46 K C 0.808 177.467 176.600 0.098 0.000 1.041 46 K CA 1.418 57.685 56.287 -0.033 0.000 0.969 46 K CB 0.064 32.475 32.500 -0.148 0.000 0.799 46 K HN 0.680 nan 8.250 nan 0.000 0.456 47 D N -2.233 118.249 120.400 0.136 0.000 2.797 47 D HA 0.149 4.789 4.640 -0.000 0.000 0.151 47 D C -1.214 175.137 176.300 0.086 0.000 1.472 47 D CA 0.031 54.136 54.000 0.175 0.000 1.553 47 D CB -0.260 40.732 40.800 0.321 0.000 1.590 47 D HN -0.069 nan 8.370 nan 0.000 0.217 48 P HA 0.311 nan 4.420 nan 0.000 0.204 48 P C 0.581 177.931 177.300 0.082 0.000 1.180 48 P CA 0.410 63.568 63.100 0.097 0.000 0.897 48 P CB 0.936 32.669 31.700 0.055 0.000 0.737 49 R N -0.995 119.526 120.500 0.035 0.000 2.596 49 R HA -0.334 4.005 4.340 -0.000 0.000 0.204 49 R C 2.139 178.435 176.300 -0.007 0.000 0.897 49 R CA 2.710 58.813 56.100 0.005 0.000 1.038 49 R CB -1.600 28.690 30.300 -0.017 0.000 0.574 49 R HN 0.319 nan 8.270 nan 0.000 0.452 50 R N 0.243 120.715 120.500 -0.046 0.000 2.156 50 R HA 0.157 4.497 4.340 -0.000 0.000 0.207 50 R C 0.702 176.981 176.300 -0.035 0.000 1.040 50 R CA 0.439 56.476 56.100 -0.104 0.000 1.013 50 R CB 0.060 30.202 30.300 -0.264 0.000 0.931 50 R HN 0.046 nan 8.270 nan 0.000 0.465 51 F N 2.318 122.264 119.950 -0.005 0.000 2.348 51 F HA 0.259 4.786 4.527 -0.000 0.000 0.308 51 F C 0.759 176.556 175.800 -0.005 0.000 1.175 51 F CA -0.891 57.106 58.000 -0.005 0.000 1.080 51 F CB 0.345 39.341 39.000 -0.006 0.000 1.341 51 F HN 0.013 nan 8.300 nan 0.000 0.518 52 E N -0.048 120.311 120.200 0.265 0.000 9.134 52 E HA -0.198 4.151 4.350 -0.000 0.000 0.331 52 E C 0.833 177.471 176.600 0.062 0.000 1.429 52 E CA 1.595 58.041 56.400 0.077 0.000 2.486 52 E CB -1.130 28.566 29.700 -0.007 0.000 1.103 52 E HN 0.944 nan 8.360 nan 0.000 0.403 53 G N -1.341 107.473 108.800 0.023 0.000 2.699 53 G HA2 0.075 4.035 3.960 -0.000 0.000 0.198 53 G HA3 0.075 4.035 3.960 -0.000 0.000 0.198 53 G C 0.922 175.826 174.900 0.007 0.000 1.033 53 G CA 0.702 45.813 45.100 0.017 0.000 0.728 53 G HN 1.705 nan 8.290 nan 0.000 0.484 54 G N -0.205 108.602 108.800 0.013 0.000 2.163 54 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.213 54 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.213 54 G C 0.343 175.252 174.900 0.016 0.000 0.991 54 G CA 1.242 46.343 45.100 0.002 0.000 0.653 54 G HN 1.123 nan 8.290 nan 0.000 0.518 55 R N 0.228 120.744 120.500 0.027 0.000 2.867 55 R HA 0.641 4.980 4.340 -0.000 0.000 0.227 55 R C 0.444 176.766 176.300 0.037 0.000 1.372 55 R CA 0.125 56.241 56.100 0.027 0.000 1.083 55 R CB 0.291 30.603 30.300 0.021 0.000 1.596 55 R HN 0.077 nan 8.270 nan 0.000 0.522 56 S N 1.615 117.332 115.700 0.029 0.000 3.593 56 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 56 S C 0.780 175.397 174.600 0.030 0.000 1.333 56 S CA 0.532 58.750 58.200 0.029 0.000 1.164 56 S CB -1.006 62.206 63.200 0.019 0.000 1.281 56 S HN 0.784 nan 8.310 nan 0.000 0.457 57 T N 0.133 114.714 114.554 0.044 0.000 8.522 57 T HA -0.384 3.966 4.350 -0.000 0.000 0.276 57 T C 0.978 175.691 174.700 0.022 0.000 1.619 57 T CA 2.456 64.580 62.100 0.040 0.000 1.664 57 T CB -1.239 67.647 68.868 0.031 0.000 1.951 57 T HN 0.518 nan 8.240 nan 0.000 0.595 58 T N 0.093 114.654 114.554 0.011 0.000 5.134 58 T HA 0.256 4.605 4.350 -0.000 0.000 0.324 58 T C 0.471 175.171 174.700 -0.001 0.000 0.908 58 T CA 0.262 62.365 62.100 0.005 0.000 0.526 58 T CB -0.441 68.428 68.868 0.002 0.000 0.705 58 T HN 0.630 nan 8.240 nan 0.000 0.406 59 L N 2.388 123.610 121.223 -0.001 0.000 2.682 59 L HA 0.391 4.731 4.340 -0.000 0.000 0.240 59 L C 1.230 178.099 176.870 -0.001 0.000 1.178 59 L CA 0.237 55.074 54.840 -0.006 0.000 0.970 59 L CB -0.376 41.678 42.059 -0.009 0.000 1.179 59 L HN 0.321 nan 8.230 nan 0.000 0.435 60 M N -0.412 119.189 119.600 0.001 0.000 2.551 60 M HA 0.291 4.771 4.480 -0.000 0.000 0.252 60 M C -0.375 175.925 176.300 -0.000 0.000 1.219 60 M CA -0.256 55.045 55.300 0.002 0.000 0.978 60 M CB -0.382 32.221 32.600 0.004 0.000 1.533 60 M HN 0.139 nan 8.290 nan 0.000 0.474 61 R N 2.441 122.939 120.500 -0.003 0.000 2.255 61 R HA 0.602 4.942 4.340 -0.000 0.000 0.326 61 R C -0.096 176.201 176.300 -0.005 0.000 0.986 61 R CA -0.588 55.510 56.100 -0.004 0.000 0.847 61 R CB 0.128 30.424 30.300 -0.005 0.000 1.111 61 R HN 0.435 nan 8.270 nan 0.000 0.452 62 L N 0.790 122.011 121.223 -0.003 0.000 2.456 62 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 62 L C -1.671 175.197 176.870 -0.005 0.000 1.189 62 L CA -1.655 53.182 54.840 -0.004 0.000 0.846 62 L CB 0.022 42.080 42.059 -0.002 0.000 1.111 62 L HN 0.536 nan 8.230 nan 0.000 0.475 63 P HA 0.135 nan 4.420 nan 0.000 0.274 63 P C -0.236 177.061 177.300 -0.005 0.000 1.504 63 P CA -0.455 62.641 63.100 -0.006 0.000 1.011 63 P CB 1.242 32.937 31.700 -0.008 0.000 1.366 64 K N 3.564 123.961 120.400 -0.004 0.000 2.486 64 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 64 K C 0.816 177.414 176.600 -0.004 0.000 1.033 64 K CA 0.076 56.361 56.287 -0.003 0.000 1.004 64 K CB 0.145 32.643 32.500 -0.002 0.000 0.798 64 K HN 0.254 nan 8.250 nan 0.000 0.495 65 R N 1.484 121.982 120.500 -0.005 0.000 4.860 65 R HA 0.070 4.410 4.340 -0.000 0.000 0.191 65 R C -0.014 176.282 176.300 -0.006 0.000 1.936 65 R CA -0.128 55.968 56.100 -0.006 0.000 1.609 65 R CB -0.541 29.755 30.300 -0.007 0.000 1.392 65 R HN 0.177 nan 8.270 nan 0.000 0.844 66 G N 1.116 109.913 108.800 -0.005 0.000 2.554 66 G HA2 0.154 4.114 3.960 -0.000 0.000 0.238 66 G HA3 0.154 4.114 3.960 -0.000 0.000 0.238 66 G C -0.071 174.825 174.900 -0.006 0.000 1.259 66 G CA -0.150 44.947 45.100 -0.006 0.000 0.843 66 G HN 0.677 nan 8.290 nan 0.000 0.582 67 M N 0.318 119.913 119.600 -0.007 0.000 4.041 67 M HA -0.148 4.332 4.480 -0.000 0.000 0.157 67 M C -0.642 175.652 176.300 -0.011 0.000 1.531 67 M CA 0.431 55.726 55.300 -0.009 0.000 1.095 67 M CB -0.849 31.747 32.600 -0.008 0.000 1.346 67 M HN 0.672 nan 8.290 nan 0.000 0.198 68 Q N 3.867 123.660 119.800 -0.012 0.000 2.781 68 Q HA 0.529 4.869 4.340 -0.000 0.000 0.316 68 Q C 0.035 176.026 176.000 -0.015 0.000 0.768 68 Q CA -0.105 55.690 55.803 -0.014 0.000 1.035 68 Q CB 1.583 30.314 28.738 -0.013 0.000 1.466 68 Q HN 1.427 nan 8.270 nan 0.000 0.379 69 G N 0.955 109.745 108.800 -0.016 0.000 2.862 69 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 69 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 69 G C -0.616 174.274 174.900 -0.015 0.000 1.134 69 G CA -0.748 44.341 45.100 -0.018 0.000 0.791 69 G HN 0.154 nan 8.290 nan 0.000 0.592 70 Q N -0.552 119.238 119.800 -0.016 0.000 2.315 70 Q HA 0.682 5.022 4.340 -0.000 0.000 0.166 70 Q C 1.838 177.829 176.000 -0.015 0.000 1.056 70 Q CA 0.354 56.148 55.803 -0.014 0.000 1.061 70 Q CB 0.774 29.504 28.738 -0.014 0.000 1.981 70 Q HN 1.247 nan 8.270 nan 0.000 0.530 71 V N -0.051 119.855 119.914 -0.014 0.000 3.125 71 V HA 0.067 4.187 4.120 -0.000 0.000 0.249 71 V C -1.330 174.755 176.094 -0.015 0.000 1.113 71 V CA 0.262 62.554 62.300 -0.014 0.000 1.106 71 V CB -0.794 31.022 31.823 -0.012 0.000 0.768 71 V HN 0.652 nan 8.190 nan 0.000 0.468 72 P HA 0.175 nan 4.420 nan 0.000 0.218 72 P C 0.703 177.990 177.300 -0.021 0.000 1.148 72 P CA 1.672 64.761 63.100 -0.018 0.000 0.822 72 P CB -0.155 31.534 31.700 -0.018 0.000 0.784 73 G N -1.206 107.580 108.800 -0.023 0.000 2.302 73 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.264 73 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.264 73 G C -1.633 173.249 174.900 -0.030 0.000 1.335 73 G CA -0.626 44.458 45.100 -0.026 0.000 0.982 73 G HN 0.232 nan 8.290 nan 0.000 0.473 74 E N -0.156 120.022 120.200 -0.036 0.000 2.283 74 E HA 0.482 4.831 4.350 -0.000 0.000 0.278 74 E C -0.409 176.162 176.600 -0.048 0.000 1.027 74 E CA -0.739 55.636 56.400 -0.042 0.000 0.843 74 E CB 0.669 30.340 29.700 -0.048 0.000 1.062 74 E HN 0.300 nan 8.360 nan 0.000 0.401 75 I N 4.015 124.556 120.570 -0.048 0.000 2.496 75 I HA 0.059 4.228 4.170 -0.000 0.000 0.285 75 I C 0.394 176.467 176.117 -0.073 0.000 1.080 75 I CA -0.068 61.201 61.300 -0.053 0.000 1.404 75 I CB 0.606 38.579 38.000 -0.045 0.000 1.403 75 I HN 0.447 nan 8.210 nan 0.000 0.539 76 K N 7.369 127.720 120.400 -0.082 0.000 2.412 76 K HA 0.252 4.572 4.320 -0.000 0.000 0.284 76 K C -0.045 176.477 176.600 -0.130 0.000 1.046 76 K CA 0.163 56.379 56.287 -0.118 0.000 0.999 76 K CB 0.235 32.665 32.500 -0.116 0.000 0.941 76 K HN 0.743 nan 8.250 nan 0.000 0.474 77 R N 3.317 123.715 120.500 -0.170 0.000 2.846 77 R HA 0.602 4.941 4.340 -0.000 0.000 0.263 77 R C -2.554 173.608 176.300 -0.229 0.000 1.080 77 R CA -1.735 54.269 56.100 -0.160 0.000 0.961 77 R CB 0.488 30.719 30.300 -0.115 0.000 1.231 77 R HN 0.338 nan 8.270 nan 0.000 0.465 78 P HA 0.145 nan 4.420 nan 0.000 0.275 78 P C -1.153 175.924 177.300 -0.371 0.000 1.276 78 P CA -0.258 62.725 63.100 -0.196 0.000 0.782 78 P CB 0.726 32.334 31.700 -0.154 0.000 0.851 79 R N 2.525 122.856 120.500 -0.282 0.000 2.553 79 R HA 0.609 4.949 4.340 -0.000 0.000 0.263 79 R C -0.470 175.657 176.300 -0.288 0.000 1.066 79 R CA -0.577 55.366 56.100 -0.261 0.000 1.135 79 R CB 0.422 30.641 30.300 -0.135 0.000 1.148 79 R HN 0.218 nan 8.270 nan 0.000 0.558 80 Y N -1.182 119.146 120.300 0.045 0.000 2.876 80 Y HA 0.428 4.978 4.550 -0.000 0.000 0.318 80 Y C -0.682 175.241 175.900 0.038 0.000 1.275 80 Y CA -1.146 56.976 58.100 0.036 0.000 1.144 80 Y CB 1.601 40.072 38.460 0.018 0.000 1.376 80 Y HN 0.686 nan 8.280 nan 0.000 0.589 81 Q N 0.029 119.993 119.800 0.273 0.000 2.869 81 Q HA 0.391 4.730 4.340 -0.000 0.000 0.213 81 Q C -0.825 175.224 176.000 0.081 0.000 0.762 81 Q CA 0.009 55.895 55.803 0.139 0.000 1.065 81 Q CB 0.262 29.072 28.738 0.121 0.000 1.594 81 Q HN 0.903 nan 8.270 nan 0.000 0.503 82 G N 0.845 109.675 108.800 0.051 0.000 2.720 82 G HA2 0.399 4.358 3.960 -0.000 0.000 0.237 82 G HA3 0.399 4.358 3.960 -0.000 0.000 0.237 82 G C -0.751 174.167 174.900 0.029 0.000 1.239 82 G CA 0.438 45.546 45.100 0.014 0.000 0.847 82 G HN 1.073 nan 8.290 nan 0.000 0.593 83 V N 1.428 121.356 119.914 0.024 0.000 2.809 83 V HA 0.303 4.422 4.120 -0.000 0.000 0.290 83 V C -0.753 175.366 176.094 0.043 0.000 1.305 83 V CA -1.040 61.285 62.300 0.042 0.000 0.939 83 V CB 1.165 33.020 31.823 0.054 0.000 1.081 83 V HN 0.910 nan 8.190 nan 0.000 0.439 84 N N 5.485 124.211 118.700 0.043 0.000 2.472 84 N HA 0.386 5.125 4.740 -0.000 0.000 0.277 84 N C 1.329 176.865 175.510 0.043 0.000 1.081 84 N CA -0.226 52.847 53.050 0.039 0.000 0.973 84 N CB 1.621 40.127 38.487 0.032 0.000 1.105 84 N HN 0.815 nan 8.380 nan 0.000 0.470 85 L N 1.318 122.562 121.223 0.036 0.000 2.551 85 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 85 L C 2.164 179.042 176.870 0.013 0.000 1.163 85 L CA 1.098 55.950 54.840 0.020 0.000 0.826 85 L CB -0.455 41.607 42.059 0.006 0.000 0.943 85 L HN 0.579 nan 8.230 nan 0.000 0.452 86 K N 1.032 121.445 120.400 0.022 0.000 1.973 86 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 86 K C 1.641 178.264 176.600 0.039 0.000 1.047 86 K CA 2.075 58.376 56.287 0.023 0.000 0.937 86 K CB -0.125 32.389 32.500 0.024 0.000 0.721 86 K HN 0.343 nan 8.250 nan 0.000 0.440 87 D N 0.713 121.145 120.400 0.054 0.000 2.224 87 D HA -0.114 4.525 4.640 -0.000 0.000 0.205 87 D C 1.861 178.237 176.300 0.127 0.000 0.965 87 D CA 0.567 54.615 54.000 0.081 0.000 0.852 87 D CB 0.075 40.922 40.800 0.077 0.000 0.947 87 D HN 0.190 nan 8.370 nan 0.000 0.494 88 L N 1.011 122.296 121.223 0.104 0.000 2.291 88 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 88 L C 1.638 178.494 176.870 -0.023 0.000 1.120 88 L CA 0.900 55.806 54.840 0.111 0.000 0.799 88 L CB -0.461 41.620 42.059 0.036 0.000 0.925 88 L HN -0.154 nan 8.230 nan 0.000 0.446 89 A N -0.080 122.735 122.820 -0.010 0.000 2.233 89 A HA 0.013 4.333 4.320 -0.000 0.000 0.230 89 A C 2.029 179.615 177.584 0.004 0.000 1.347 89 A CA 0.389 52.401 52.037 -0.042 0.000 1.087 89 A CB -0.872 18.119 19.000 -0.016 0.000 0.871 89 A HN 0.564 nan 8.150 nan 0.000 0.519 90 R N -0.190 120.359 120.500 0.082 0.000 1.855 90 R HA 0.215 4.555 4.340 -0.000 0.000 0.168 90 R C 0.469 176.873 176.300 0.174 0.000 1.791 90 R CA 0.263 56.470 56.100 0.178 0.000 1.428 90 R CB -0.407 30.084 30.300 0.319 0.000 1.037 90 R HN 0.447 nan 8.270 nan 0.000 0.483 91 F N 1.816 121.768 119.950 0.004 0.000 2.553 91 F HA 0.338 4.865 4.527 -0.000 0.000 0.356 91 F C -0.057 175.744 175.800 0.003 0.000 1.142 91 F CA -0.828 57.174 58.000 0.004 0.000 1.322 91 F CB 0.112 39.115 39.000 0.004 0.000 1.126 91 F HN 0.318 nan 8.300 nan 0.000 0.599 92 E N 0.255 120.423 120.200 -0.053 0.000 2.370 92 E HA 0.671 5.020 4.350 -0.000 0.000 0.259 92 E C 0.318 176.865 176.600 -0.087 0.000 0.947 92 E CA -0.392 55.920 56.400 -0.146 0.000 0.809 92 E CB 1.867 31.523 29.700 -0.073 0.000 1.300 92 E HN 1.001 nan 8.360 nan 0.000 0.419 93 G N 1.067 109.810 108.800 -0.096 0.000 2.222 93 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.218 93 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.218 93 G C -0.770 174.093 174.900 -0.061 0.000 1.450 93 G CA 0.046 45.115 45.100 -0.051 0.000 1.361 93 G HN 0.573 nan 8.290 nan 0.000 0.474 94 E N 0.213 120.389 120.200 -0.041 0.000 2.260 94 E HA 0.517 4.867 4.350 -0.000 0.000 0.266 94 E C -0.535 176.058 176.600 -0.012 0.000 0.887 94 E CA -0.638 55.741 56.400 -0.034 0.000 0.777 94 E CB 2.068 31.761 29.700 -0.011 0.000 1.205 94 E HN 1.048 nan 8.360 nan 0.000 0.414 95 V N 1.687 121.583 119.914 -0.030 0.000 2.394 95 V HA 0.786 4.905 4.120 -0.000 0.000 0.282 95 V C -0.205 175.920 176.094 0.053 0.000 1.031 95 V CA -0.207 62.106 62.300 0.022 0.000 0.881 95 V CB 0.823 32.606 31.823 -0.066 0.000 0.982 95 V HN 0.719 nan 8.190 nan 0.000 0.451 96 T N 2.546 117.150 114.554 0.084 0.000 2.894 96 T HA 0.679 5.029 4.350 -0.000 0.000 0.309 96 T C -3.163 171.562 174.700 0.041 0.000 1.208 96 T CA -2.070 60.052 62.100 0.036 0.000 1.016 96 T CB 1.929 70.810 68.868 0.020 0.000 1.192 96 T HN 0.498 nan 8.240 nan 0.000 0.491 97 P HA 0.224 nan 4.420 nan 0.000 0.269 97 P C 0.701 178.016 177.300 0.026 0.000 1.211 97 P CA 0.776 63.882 63.100 0.010 0.000 0.781 97 P CB 0.327 32.014 31.700 -0.021 0.000 0.877 98 E N 0.242 120.461 120.200 0.032 0.000 4.386 98 E HA -0.271 4.079 4.350 -0.000 0.000 0.158 98 E C 0.998 177.611 176.600 0.022 0.000 1.059 98 E CA 1.573 57.989 56.400 0.025 0.000 2.597 98 E CB -2.089 27.623 29.700 0.021 0.000 1.637 98 E HN 0.262 nan 8.360 nan 0.000 0.562 99 L N 0.824 122.069 121.223 0.036 0.000 2.013 99 L HA -0.067 4.272 4.340 -0.000 0.000 0.212 99 L C 2.115 178.989 176.870 0.005 0.000 1.073 99 L CA 2.514 57.376 54.840 0.037 0.000 0.753 99 L CB -0.543 41.582 42.059 0.110 0.000 0.890 99 L HN 0.461 nan 8.230 nan 0.000 0.432 100 L N -0.387 120.866 121.223 0.049 0.000 2.072 100 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 100 L C 2.824 179.699 176.870 0.009 0.000 1.079 100 L CA 1.757 56.622 54.840 0.042 0.000 0.752 100 L CB -1.575 40.548 42.059 0.107 0.000 0.906 100 L HN 0.480 nan 8.230 nan 0.000 0.436 101 V N -1.428 118.499 119.914 0.022 0.000 2.594 101 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 101 V C 2.313 178.407 176.094 -0.000 0.000 1.069 101 V CA 1.624 63.937 62.300 0.020 0.000 1.082 101 V CB -0.881 30.961 31.823 0.031 0.000 0.680 101 V HN 0.437 nan 8.190 nan 0.000 0.469 102 R N -0.117 120.374 120.500 -0.015 0.000 2.359 102 R HA 0.471 4.811 4.340 -0.000 0.000 0.231 102 R C 1.378 177.637 176.300 -0.067 0.000 0.913 102 R CA 0.701 56.782 56.100 -0.032 0.000 1.075 102 R CB 0.234 30.517 30.300 -0.029 0.000 1.087 102 R HN 0.622 nan 8.270 nan 0.000 0.515 103 A N -0.669 122.097 122.820 -0.089 0.000 2.284 103 A HA 0.459 4.778 4.320 -0.000 0.000 0.219 103 A C 1.373 178.889 177.584 -0.113 0.000 2.353 103 A CA 0.400 52.339 52.037 -0.163 0.000 1.164 103 A CB -0.721 18.077 19.000 -0.338 0.000 1.293 103 A HN 0.340 nan 8.150 nan 0.000 0.586 104 G N -0.322 108.426 108.800 -0.087 0.000 2.593 104 G HA2 0.430 4.389 3.960 -0.000 0.000 0.212 104 G HA3 0.430 4.389 3.960 -0.000 0.000 0.212 104 G C 0.635 175.539 174.900 0.006 0.000 1.934 104 G CA 0.285 45.368 45.100 -0.028 0.000 0.861 104 G HN 0.291 nan 8.290 nan 0.000 0.629 105 L N -0.706 120.537 121.223 0.034 0.000 2.867 105 L HA 0.552 4.892 4.340 -0.000 0.000 0.158 105 L C 1.504 178.399 176.870 0.043 0.000 1.387 105 L CA -0.087 54.777 54.840 0.041 0.000 1.696 105 L CB -0.581 41.510 42.059 0.054 0.000 2.480 105 L HN 0.348 nan 8.230 nan 0.000 0.522 106 L N -1.823 119.433 121.223 0.056 0.000 4.065 106 L HA -0.374 3.966 4.340 -0.000 0.000 0.053 106 L C 0.386 177.290 176.870 0.056 0.000 4.034 106 L CA 2.184 57.063 54.840 0.065 0.000 0.961 106 L CB -1.506 40.593 42.059 0.068 0.000 3.355 106 L HN 0.884 nan 8.230 nan 0.000 0.893 107 K N 0.167 120.594 120.400 0.045 0.000 5.349 107 K HA -0.268 4.052 4.320 -0.000 0.000 0.360 107 K C 0.227 176.855 176.600 0.046 0.000 0.960 107 K CA 1.099 57.407 56.287 0.037 0.000 1.134 107 K CB -1.298 31.217 32.500 0.025 0.000 1.782 107 K HN 0.560 nan 8.250 nan 0.000 0.408 108 K N -0.294 120.138 120.400 0.054 0.000 3.185 108 K HA -0.217 4.102 4.320 -0.000 0.000 0.298 108 K C 1.178 177.833 176.600 0.092 0.000 1.178 108 K CA 1.591 57.919 56.287 0.068 0.000 0.882 108 K CB -1.729 30.801 32.500 0.049 0.000 1.218 108 K HN 0.868 nan 8.250 nan 0.000 0.454 109 G N -0.592 108.264 108.800 0.093 0.000 3.094 109 G HA2 0.029 3.989 3.960 -0.000 0.000 0.208 109 G HA3 0.029 3.989 3.960 -0.000 0.000 0.208 109 G C 0.404 175.410 174.900 0.177 0.000 1.189 109 G CA 0.484 45.648 45.100 0.107 0.000 0.856 109 G HN 0.387 nan 8.290 nan 0.000 0.510 110 Y N -0.756 119.544 120.300 0.000 0.000 2.887 110 Y HA -0.361 4.189 4.550 -0.000 0.000 0.467 110 Y C 1.202 177.092 175.900 -0.017 0.000 1.191 110 Y CA 1.147 59.230 58.100 -0.028 0.000 2.539 110 Y CB -0.873 37.535 38.460 -0.087 0.000 1.225 110 Y HN 0.354 nan 8.280 nan 0.000 0.630 111 R N 0.892 121.295 120.500 -0.162 0.000 2.715 111 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 111 R C -0.586 175.837 176.300 0.205 0.000 0.981 111 R CA 1.054 57.024 56.100 -0.216 0.000 1.105 111 R CB -0.279 29.970 30.300 -0.085 0.000 0.953 111 R HN 0.528 nan 8.270 nan 0.000 0.432 112 L N 1.967 123.445 121.223 0.424 0.000 2.516 112 L HA 0.443 4.782 4.340 -0.000 0.000 0.267 112 L C -1.414 175.506 176.870 0.084 0.000 0.957 112 L CA -0.548 54.455 54.840 0.271 0.000 0.860 112 L CB 1.694 43.875 42.059 0.203 0.000 1.265 112 L HN 0.701 nan 8.230 nan 0.000 0.403 113 K N 5.163 125.522 120.400 -0.069 0.000 2.397 113 K HA 0.577 4.897 4.320 -0.000 0.000 0.253 113 K C -1.175 175.335 176.600 -0.149 0.000 0.932 113 K CA -0.703 55.435 56.287 -0.248 0.000 0.795 113 K CB 2.281 34.505 32.500 -0.460 0.000 1.159 113 K HN 0.604 nan 8.250 nan 0.000 0.424 114 I N 5.902 126.378 120.570 -0.157 0.000 2.359 114 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 114 I C -1.185 174.978 176.117 0.077 0.000 0.987 114 I CA -0.197 61.109 61.300 0.010 0.000 1.225 114 I CB 0.849 38.935 38.000 0.144 0.000 1.366 114 I HN 0.777 nan 8.210 nan 0.000 0.466 115 L N 4.666 125.925 121.223 0.060 0.000 2.441 115 L HA 1.156 5.496 4.340 -0.000 0.000 0.240 115 L C 0.030 176.927 176.870 0.044 0.000 1.145 115 L CA -0.648 54.225 54.840 0.055 0.000 1.025 115 L CB 0.978 43.047 42.059 0.017 0.000 1.585 115 L HN 1.057 nan 8.230 nan 0.000 0.410 116 G N -0.601 108.217 108.800 0.029 0.000 2.357 116 G HA2 0.162 4.122 3.960 -0.000 0.000 0.643 116 G HA3 0.162 4.122 3.960 -0.000 0.000 0.643 116 G C -1.634 173.275 174.900 0.015 0.000 1.358 116 G CA -0.459 44.654 45.100 0.023 0.000 0.986 116 G HN 0.848 nan 8.290 nan 0.000 0.620 117 E N -0.887 119.321 120.200 0.013 0.000 2.405 117 E HA 0.678 5.028 4.350 -0.000 0.000 0.249 117 E C 0.414 177.018 176.600 0.007 0.000 1.028 117 E CA -0.325 56.079 56.400 0.008 0.000 0.897 117 E CB 1.486 31.191 29.700 0.008 0.000 1.262 117 E HN 2.263 nan 8.360 nan 0.000 0.442 118 G N 1.769 110.572 108.800 0.004 0.000 3.399 118 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 118 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 118 G C -0.605 174.293 174.900 -0.003 0.000 0.952 118 G CA -0.688 44.413 45.100 0.003 0.000 0.793 118 G HN 0.295 nan 8.290 nan 0.000 0.492 119 E N 0.153 120.349 120.200 -0.007 0.000 2.653 119 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 119 E C 1.007 177.594 176.600 -0.021 0.000 0.949 119 E CA 1.080 57.472 56.400 -0.014 0.000 0.953 119 E CB 0.430 30.122 29.700 -0.013 0.000 0.925 119 E HN 1.424 nan 8.360 nan 0.000 0.475 120 A N 3.703 126.505 122.820 -0.030 0.000 2.304 120 A HA 0.376 4.696 4.320 -0.000 0.000 0.301 120 A C -0.034 177.521 177.584 -0.048 0.000 1.132 120 A CA -0.613 51.398 52.037 -0.043 0.000 0.819 120 A CB 0.593 19.562 19.000 -0.053 0.000 1.094 120 A HN 0.445 nan 8.150 nan 0.000 0.492 121 K N 2.251 122.615 120.400 -0.061 0.000 2.213 121 K HA 0.435 4.754 4.320 -0.000 0.000 0.270 121 K C -2.793 173.764 176.600 -0.072 0.000 1.002 121 K CA -1.688 54.561 56.287 -0.063 0.000 0.868 121 K CB 1.104 33.560 32.500 -0.074 0.000 1.093 121 K HN 0.368 nan 8.250 nan 0.000 0.454 122 P HA -0.028 nan 4.420 nan 0.000 0.261 122 P C -1.135 176.123 177.300 -0.070 0.000 1.183 122 P CA 0.191 63.253 63.100 -0.063 0.000 0.761 122 P CB 0.227 31.897 31.700 -0.050 0.000 0.785 123 L N -0.366 120.811 121.223 -0.077 0.000 3.085 123 L HA 0.449 4.789 4.340 -0.000 0.000 0.242 123 L C -1.664 175.159 176.870 -0.078 0.000 0.985 123 L CA -1.130 53.664 54.840 -0.077 0.000 1.052 123 L CB 0.687 42.691 42.059 -0.092 0.000 1.495 123 L HN -0.138 nan 8.230 nan 0.000 0.409 124 K N 1.139 121.501 120.400 -0.063 0.000 2.174 124 K HA 0.748 5.068 4.320 -0.000 0.000 0.275 124 K C -0.926 175.649 176.600 -0.042 0.000 1.015 124 K CA -0.512 55.743 56.287 -0.053 0.000 0.933 124 K CB 2.145 34.624 32.500 -0.035 0.000 1.025 124 K HN 0.675 nan 8.250 nan 0.000 0.463 125 V N 3.522 123.425 119.914 -0.019 0.000 2.462 125 V HA 0.211 4.330 4.120 -0.000 0.000 0.288 125 V C -1.063 175.099 176.094 0.112 0.000 1.020 125 V CA -0.802 61.519 62.300 0.035 0.000 0.857 125 V CB 1.686 33.546 31.823 0.061 0.000 1.013 125 V HN 0.405 nan 8.190 nan 0.000 0.431 126 V N 7.387 127.341 119.914 0.066 0.000 2.389 126 V HA 0.830 4.949 4.120 -0.000 0.000 0.264 126 V C 0.709 176.785 176.094 -0.029 0.000 1.049 126 V CA 0.728 63.052 62.300 0.039 0.000 0.932 126 V CB 0.221 32.038 31.823 -0.009 0.000 1.011 126 V HN 1.134 nan 8.190 nan 0.000 0.475 127 A N 3.467 126.250 122.820 -0.061 0.000 2.524 127 A HA 0.698 5.017 4.320 -0.000 0.000 0.289 127 A C 0.484 177.767 177.584 -0.502 0.000 1.248 127 A CA -0.476 51.363 52.037 -0.330 0.000 0.712 127 A CB 1.017 19.782 19.000 -0.390 0.000 1.312 127 A HN 0.700 nan 8.150 nan 0.000 0.441 128 H N -0.617 118.272 119.070 -0.302 0.000 2.451 128 H HA 0.497 5.053 4.556 -0.000 0.000 0.294 128 H C 0.714 175.830 175.328 -0.353 0.000 1.028 128 H CA 1.424 57.334 56.048 -0.230 0.000 1.349 128 H CB 0.531 30.238 29.762 -0.092 0.000 1.444 128 H HN 0.896 nan 8.280 nan 0.000 0.538 129 A N 0.342 122.862 122.820 -0.500 0.000 2.608 129 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 129 A C -1.906 175.211 177.584 -0.778 0.000 1.066 129 A CA -0.616 51.104 52.037 -0.528 0.000 0.676 129 A CB 0.954 19.794 19.000 -0.266 0.000 1.277 129 A HN 0.033 nan 8.150 nan 0.000 0.413 130 F N 0.955 120.873 119.950 -0.054 0.000 2.556 130 F HA 0.596 5.122 4.527 -0.000 0.000 0.314 130 F C 1.024 176.791 175.800 -0.054 0.000 1.106 130 F CA -0.267 57.701 58.000 -0.053 0.000 0.911 130 F CB 2.251 41.228 39.000 -0.038 0.000 1.190 130 F HN 0.695 nan 8.300 nan 0.000 0.448 131 S N 1.457 117.227 115.700 0.117 0.000 2.596 131 S HA 0.210 4.680 4.470 -0.000 0.000 0.260 131 S C 0.978 175.618 174.600 0.067 0.000 1.336 131 S CA -0.551 57.679 58.200 0.051 0.000 0.993 131 S CB 0.972 64.187 63.200 0.026 0.000 0.923 131 S HN 0.753 nan 8.310 nan 0.000 0.567 132 K N 0.755 121.177 120.400 0.036 0.000 2.001 132 K HA -0.087 4.232 4.320 -0.000 0.000 0.208 132 K C 2.661 179.272 176.600 0.020 0.000 1.048 132 K CA 1.345 57.649 56.287 0.029 0.000 0.932 132 K CB -0.598 31.912 32.500 0.017 0.000 0.715 132 K HN 0.649 nan 8.250 nan 0.000 0.437 133 S N 1.277 116.986 115.700 0.015 0.000 2.365 133 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 133 S C 1.159 175.761 174.600 0.004 0.000 1.037 133 S CA 1.269 59.473 58.200 0.007 0.000 1.060 133 S CB -0.306 62.898 63.200 0.007 0.000 0.974 133 S HN 0.298 nan 8.310 nan 0.000 0.427 134 A N 1.912 124.743 122.820 0.018 0.000 2.915 134 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 134 A C 0.551 178.143 177.584 0.014 0.000 1.632 134 A CA -0.090 51.959 52.037 0.020 0.000 1.337 134 A CB -0.467 18.561 19.000 0.045 0.000 1.111 134 A HN 0.814 nan 8.150 nan 0.000 0.569 135 L N -0.000 121.191 121.223 -0.054 0.000 3.583 135 L HA 0.028 4.368 4.340 -0.000 0.000 0.402 135 L C 0.830 177.632 176.870 -0.113 0.000 0.981 135 L CA 0.801 55.556 54.840 -0.142 0.000 1.807 135 L CB -0.787 41.229 42.059 -0.071 0.000 2.565 135 L HN 0.486 nan 8.230 nan 0.000 0.547 136 E N 1.008 121.170 120.200 -0.062 0.000 2.122 136 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 136 E C 1.288 177.855 176.600 -0.055 0.000 0.977 136 E CA 0.664 57.034 56.400 -0.050 0.000 0.820 136 E CB 0.083 29.765 29.700 -0.029 0.000 0.770 136 E HN 0.433 nan 8.360 nan 0.000 0.462 137 K N 0.432 120.801 120.400 -0.051 0.000 2.574 137 K HA -0.017 4.302 4.320 -0.000 0.000 0.193 137 K C 1.213 177.773 176.600 -0.066 0.000 1.035 137 K CA 0.198 56.457 56.287 -0.047 0.000 0.982 137 K CB 0.158 32.637 32.500 -0.034 0.000 0.795 137 K HN -0.039 nan 8.250 nan 0.000 0.491 138 L N -0.239 120.928 121.223 -0.094 0.000 2.858 138 L HA 0.110 4.450 4.340 -0.000 0.000 0.251 138 L C 1.630 178.429 176.870 -0.117 0.000 1.149 138 L CA 0.420 55.186 54.840 -0.125 0.000 0.955 138 L CB 0.251 42.191 42.059 -0.199 0.000 1.289 138 L HN -0.142 nan 8.230 nan 0.000 0.542 139 K N 0.565 120.910 120.400 -0.093 0.000 2.057 139 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 139 K C 1.037 177.599 176.600 -0.063 0.000 1.050 139 K CA 1.033 57.274 56.287 -0.076 0.000 0.935 139 K CB -0.005 32.459 32.500 -0.059 0.000 0.715 139 K HN 0.296 nan 8.250 nan 0.000 0.439 140 A N 1.145 123.931 122.820 -0.057 0.000 3.048 140 A HA 0.455 4.774 4.320 -0.000 0.000 0.264 140 A C -0.445 177.107 177.584 -0.054 0.000 1.796 140 A CA 0.440 52.448 52.037 -0.048 0.000 1.445 140 A CB -1.166 17.810 19.000 -0.040 0.000 1.074 140 A HN 0.502 nan 8.150 nan 0.000 0.621 141 A N -0.486 122.299 122.820 -0.059 0.000 2.189 141 A HA 0.471 4.790 4.320 -0.000 0.000 0.563 141 A C 0.663 178.202 177.584 -0.076 0.000 0.534 141 A CA 0.570 52.571 52.037 -0.060 0.000 0.372 141 A CB -1.342 17.628 19.000 -0.050 0.000 3.240 141 A HN 2.901 nan 8.150 nan 0.000 0.455 142 G N -0.004 108.745 108.800 -0.085 0.000 2.313 142 G HA2 0.806 4.766 3.960 -0.000 0.000 0.296 142 G HA3 0.806 4.766 3.960 -0.000 0.000 0.296 142 G C 0.018 174.849 174.900 -0.115 0.000 1.356 142 G CA 0.583 45.620 45.100 -0.106 0.000 0.833 142 G HN 2.358 nan 8.290 nan 0.000 0.552 143 G N -1.344 107.379 108.800 -0.128 0.000 2.489 143 G HA2 0.608 4.567 3.960 -0.000 0.000 0.327 143 G HA3 0.608 4.567 3.960 -0.000 0.000 0.327 143 G C -0.546 174.236 174.900 -0.196 0.000 1.189 143 G CA -0.202 44.827 45.100 -0.119 0.000 0.962 143 G HN 0.591 nan 8.290 nan 0.000 0.486 144 E N 0.851 120.970 120.200 -0.136 0.000 3.588 144 E HA 0.273 4.623 4.350 -0.000 0.000 0.213 144 E C -2.265 174.395 176.600 0.100 0.000 1.168 144 E CA -1.410 54.910 56.400 -0.133 0.000 1.254 144 E CB 0.828 30.457 29.700 -0.117 0.000 1.302 144 E HN 0.179 nan 8.360 nan 0.000 0.429 145 P HA 0.112 nan 4.420 nan 0.000 0.272 145 P C -0.582 176.837 177.300 0.199 0.000 1.230 145 P CA -0.305 62.882 63.100 0.145 0.000 0.788 145 P CB 1.456 33.215 31.700 0.099 0.000 0.949 146 V N 1.757 121.722 119.914 0.086 0.000 3.554 146 V HA 0.223 4.343 4.120 -0.000 0.000 0.309 146 V C 1.184 177.286 176.094 0.013 0.000 1.435 146 V CA -0.596 61.733 62.300 0.049 0.000 0.978 146 V CB 0.526 32.399 31.823 0.083 0.000 1.144 146 V HN 0.552 nan 8.190 nan 0.000 0.479 147 L N 0.421 121.671 121.223 0.045 0.000 3.309 147 L HA -0.333 4.007 4.340 -0.000 0.000 0.206 147 L C 0.199 177.123 176.870 0.091 0.000 4.158 147 L CA 3.031 57.914 54.840 0.071 0.000 0.639 147 L CB -0.755 41.333 42.059 0.048 0.000 3.267 147 L HN 0.816 nan 8.230 nan 0.000 0.432 148 L N -2.848 118.396 121.223 0.034 0.000 0.584 148 L HA -0.179 4.161 4.340 -0.000 0.000 0.356 148 L C 0.813 177.704 176.870 0.035 0.000 0.944 148 L CA 0.980 55.831 54.840 0.019 0.000 1.223 148 L CB -0.930 41.109 42.059 -0.034 0.000 0.011 148 L HN 0.632 nan 8.230 nan 0.000 0.091 149 E N -0.839 119.373 120.200 0.021 0.000 2.360 149 E HA -0.269 4.081 4.350 -0.000 0.000 0.238 149 E C 0.521 177.131 176.600 0.016 0.000 1.186 149 E CA 0.648 57.059 56.400 0.017 0.000 0.719 149 E CB -0.452 29.258 29.700 0.017 0.000 1.236 149 E HN 0.998 nan 8.360 nan 0.000 0.386 150 A N 0.000 122.829 122.820 0.015 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.045 52.037 0.014 0.000 0.836 150 A CB 0.000 19.008 19.000 0.013 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486