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 1wjg_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKTILLAYDG SEHARRAAEV AKAEAEAHGA RLIVVHAYEP VPDYLGEPFF DATA SEQUENCE EEALRRRLER AEGVLEEARA LTGVPKEDAL LLEGVPAEAI LQAARAEKAD DATA SEQUENCE LIVMGTRGLG ALGSLFLGSQ SQRVVAEAPC PVLLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.760 175.800 -0.066 0.000 0.967 2 F CA 0.000 57.901 58.000 -0.165 0.000 1.383 2 F CB 0.000 38.715 39.000 -0.475 0.000 1.145 3 K N 0.210 120.703 120.400 0.155 0.000 2.335 3 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 3 K C 0.371 177.007 176.600 0.060 0.000 1.058 3 K CA 0.809 57.153 56.287 0.094 0.000 0.988 3 K CB 0.663 33.204 32.500 0.068 0.000 0.880 3 K HN 0.554 nan 8.250 nan 0.000 0.513 4 T N -1.228 113.347 114.554 0.036 0.000 2.937 4 T HA 0.620 4.969 4.350 -0.000 0.000 0.297 4 T C -0.423 174.243 174.700 -0.056 0.000 0.991 4 T CA -0.710 61.389 62.100 -0.002 0.000 0.990 4 T CB 0.925 69.792 68.868 -0.001 0.000 0.991 4 T HN -0.105 nan 8.240 nan 0.000 0.440 5 I N 3.563 124.091 120.570 -0.069 0.000 2.404 5 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 5 I C -0.883 175.185 176.117 -0.082 0.000 0.992 5 I CA -1.266 59.958 61.300 -0.127 0.000 1.149 5 I CB 1.961 39.883 38.000 -0.130 0.000 1.315 5 I HN 0.500 nan 8.210 nan 0.000 0.446 6 L N 7.603 128.770 121.223 -0.093 0.000 2.313 6 L HA 0.561 4.901 4.340 -0.000 0.000 0.283 6 L C -1.151 175.696 176.870 -0.039 0.000 1.013 6 L CA -0.505 54.304 54.840 -0.051 0.000 0.816 6 L CB 1.546 43.578 42.059 -0.045 0.000 1.236 6 L HN 0.498 nan 8.230 nan 0.000 0.419 7 L N 5.546 126.766 121.223 -0.006 0.000 2.287 7 L HA 0.844 5.183 4.340 -0.000 0.000 0.287 7 L C -0.335 176.577 176.870 0.069 0.000 1.022 7 L CA -0.172 54.684 54.840 0.027 0.000 0.814 7 L CB 1.327 43.410 42.059 0.040 0.000 1.217 7 L HN 0.768 nan 8.230 nan 0.000 0.420 8 A N 5.026 127.889 122.820 0.071 0.000 2.289 8 A HA 0.461 4.781 4.320 -0.000 0.000 0.298 8 A C -1.457 176.229 177.584 0.171 0.000 1.208 8 A CA -0.210 51.886 52.037 0.098 0.000 0.845 8 A CB -0.054 18.973 19.000 0.045 0.000 1.125 8 A HN 0.763 nan 8.150 nan 0.000 0.517 9 Y N 2.859 123.203 120.300 0.074 0.000 2.326 9 Y HA 0.411 4.961 4.550 -0.000 0.000 0.329 9 Y C 0.016 175.989 175.900 0.121 0.000 0.973 9 Y CA -0.909 57.227 58.100 0.061 0.000 1.162 9 Y CB 1.731 40.201 38.460 0.018 0.000 1.147 9 Y HN 0.776 nan 8.280 nan 0.000 0.456 10 D N 2.338 122.590 120.400 -0.248 0.000 2.398 10 D HA 0.225 4.865 4.640 -0.000 0.000 0.210 10 D C 1.538 177.627 176.300 -0.351 0.000 1.094 10 D CA 0.509 54.450 54.000 -0.098 0.000 0.839 10 D CB 0.520 41.326 40.800 0.009 0.000 0.963 10 D HN 0.881 nan 8.370 nan 0.000 0.506 11 G N 0.383 108.645 108.800 -0.896 0.000 2.199 11 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 11 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 11 G C 0.536 175.222 174.900 -0.357 0.000 0.982 11 G CA 0.462 45.209 45.100 -0.587 0.000 0.632 11 G HN 0.840 nan 8.290 nan 0.000 0.529 12 S N -0.212 115.300 115.700 -0.313 0.000 2.617 12 S HA 0.548 5.018 4.470 -0.000 0.000 0.259 12 S C 1.194 175.672 174.600 -0.203 0.000 1.301 12 S CA 0.381 58.473 58.200 -0.180 0.000 0.984 12 S CB 1.397 64.559 63.200 -0.063 0.000 0.954 12 S HN 0.121 nan 8.310 nan 0.000 0.572 13 E N 0.560 120.620 120.200 -0.234 0.000 2.153 13 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 13 E C 1.915 178.394 176.600 -0.202 0.000 0.988 13 E CA 1.176 57.442 56.400 -0.223 0.000 0.811 13 E CB -0.515 29.024 29.700 -0.269 0.000 0.746 13 E HN 0.703 nan 8.360 nan 0.000 0.466 14 H N 0.340 119.367 119.070 -0.072 0.000 2.319 14 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 14 H C 2.026 177.312 175.328 -0.071 0.000 1.092 14 H CA 1.448 57.458 56.048 -0.063 0.000 1.302 14 H CB -0.337 29.383 29.762 -0.069 0.000 1.373 14 H HN 0.176 nan 8.280 nan 0.000 0.497 15 A N 1.560 124.363 122.820 -0.028 0.000 1.930 15 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 15 A C 2.522 180.122 177.584 0.026 0.000 1.175 15 A CA 1.018 52.980 52.037 -0.125 0.000 0.627 15 A CB -0.323 18.335 19.000 -0.570 0.000 0.815 15 A HN 0.270 nan 8.150 nan 0.000 0.443 16 R N -0.636 119.875 120.500 0.018 0.000 2.081 16 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 16 R C 2.382 178.741 176.300 0.099 0.000 1.131 16 R CA 1.433 57.621 56.100 0.146 0.000 0.960 16 R CB -0.294 30.052 30.300 0.077 0.000 0.856 16 R HN 0.508 nan 8.270 nan 0.000 0.436 17 R N 0.149 120.681 120.500 0.054 0.000 2.092 17 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 17 R C 2.290 178.627 176.300 0.061 0.000 1.119 17 R CA 1.188 57.317 56.100 0.049 0.000 0.970 17 R CB -0.269 30.055 30.300 0.040 0.000 0.864 17 R HN 0.171 nan 8.270 nan 0.000 0.440 18 A N 1.301 124.164 122.820 0.073 0.000 1.933 18 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 18 A C 2.350 179.984 177.584 0.082 0.000 1.175 18 A CA 1.583 53.661 52.037 0.069 0.000 0.628 18 A CB -0.494 18.546 19.000 0.066 0.000 0.814 18 A HN 0.383 nan 8.150 nan 0.000 0.444 19 A N -0.299 122.595 122.820 0.124 0.000 1.902 19 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 19 A C 2.034 179.649 177.584 0.053 0.000 1.181 19 A CA 1.787 53.885 52.037 0.102 0.000 0.623 19 A CB -0.550 18.528 19.000 0.129 0.000 0.818 19 A HN 0.659 nan 8.150 nan 0.000 0.443 20 E N -0.244 119.988 120.200 0.053 0.000 2.077 20 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 20 E C 1.889 178.511 176.600 0.036 0.000 0.989 20 E CA 1.477 57.899 56.400 0.036 0.000 0.800 20 E CB -0.116 29.605 29.700 0.035 0.000 0.746 20 E HN 0.332 nan 8.360 nan 0.000 0.452 21 V N 1.158 121.096 119.914 0.040 0.000 2.307 21 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 21 V C 2.460 178.578 176.094 0.040 0.000 1.045 21 V CA 1.789 64.113 62.300 0.040 0.000 1.024 21 V CB -0.787 31.059 31.823 0.038 0.000 0.651 21 V HN 0.437 nan 8.190 nan 0.000 0.449 22 A N -0.180 122.659 122.820 0.032 0.000 1.908 22 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 22 A C 2.347 179.947 177.584 0.027 0.000 1.181 22 A CA 2.348 54.397 52.037 0.020 0.000 0.627 22 A CB -0.529 18.479 19.000 0.013 0.000 0.818 22 A HN 0.538 nan 8.150 nan 0.000 0.445 23 K N -0.398 120.017 120.400 0.025 0.000 2.057 23 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 23 K C 2.149 178.771 176.600 0.037 0.000 1.049 23 K CA 1.275 57.575 56.287 0.023 0.000 0.931 23 K CB -0.335 32.172 32.500 0.013 0.000 0.714 23 K HN 0.368 nan 8.250 nan 0.000 0.440 24 A N 0.943 123.788 122.820 0.043 0.000 1.898 24 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 24 A C 1.970 179.603 177.584 0.083 0.000 1.181 24 A CA 1.825 53.892 52.037 0.051 0.000 0.620 24 A CB -0.546 18.482 19.000 0.045 0.000 0.819 24 A HN 0.476 nan 8.150 nan 0.000 0.442 25 E N 0.242 120.505 120.200 0.105 0.000 2.051 25 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 25 E C 2.052 178.794 176.600 0.237 0.000 0.991 25 E CA 1.624 58.139 56.400 0.193 0.000 0.799 25 E CB -0.441 29.336 29.700 0.129 0.000 0.748 25 E HN 0.476 nan 8.360 nan 0.000 0.449 26 A N 0.842 123.739 122.820 0.129 0.000 1.902 26 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 26 A C 2.215 179.869 177.584 0.117 0.000 1.181 26 A CA 1.671 53.777 52.037 0.115 0.000 0.623 26 A CB -0.638 18.395 19.000 0.056 0.000 0.818 26 A HN 0.292 nan 8.150 nan 0.000 0.443 27 E N 0.402 120.652 120.200 0.084 0.000 2.077 27 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 27 E C 2.168 178.799 176.600 0.052 0.000 0.989 27 E CA 1.283 57.717 56.400 0.056 0.000 0.800 27 E CB -0.304 29.419 29.700 0.037 0.000 0.746 27 E HN 0.470 nan 8.360 nan 0.000 0.452 28 A N 0.464 123.319 122.820 0.058 0.000 1.930 28 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 28 A C 1.890 179.418 177.584 -0.093 0.000 1.175 28 A CA 1.223 53.244 52.037 -0.026 0.000 0.627 28 A CB -0.575 18.394 19.000 -0.052 0.000 0.815 28 A HN 0.314 nan 8.150 nan 0.000 0.443 29 H N -1.462 117.647 119.070 0.065 0.000 2.575 29 H HA 0.213 4.769 4.556 -0.000 0.000 0.267 29 H C 1.518 176.879 175.328 0.054 0.000 0.966 29 H CA 0.522 56.612 56.048 0.071 0.000 1.165 29 H CB 0.210 30.056 29.762 0.141 0.000 1.433 29 H HN 0.615 nan 8.280 nan 0.000 0.544 30 G N 1.413 110.297 108.800 0.140 0.000 2.221 30 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 30 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 30 G C 0.300 175.259 174.900 0.098 0.000 1.041 30 G CA 0.401 45.555 45.100 0.090 0.000 0.807 30 G HN 0.653 nan 8.290 nan 0.000 0.502 31 A N -0.674 122.220 122.820 0.123 0.000 2.269 31 A HA 0.862 5.182 4.320 -0.000 0.000 0.319 31 A C 0.644 178.261 177.584 0.055 0.000 1.110 31 A CA -0.108 51.985 52.037 0.093 0.000 0.847 31 A CB 0.675 19.740 19.000 0.107 0.000 1.161 31 A HN 0.784 nan 8.150 nan 0.000 0.497 32 R N 1.079 121.601 120.500 0.037 0.000 2.340 32 R HA 0.434 4.774 4.340 -0.000 0.000 0.300 32 R C -1.157 175.148 176.300 0.009 0.000 1.069 32 R CA -0.260 55.852 56.100 0.020 0.000 0.984 32 R CB 0.329 30.638 30.300 0.015 0.000 1.003 32 R HN 0.690 nan 8.270 nan 0.000 0.459 33 L N 6.996 128.221 121.223 0.004 0.000 2.272 33 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 33 L C -0.906 175.958 176.870 -0.011 0.000 1.032 33 L CA -0.709 54.127 54.840 -0.007 0.000 0.810 33 L CB 1.140 43.196 42.059 -0.004 0.000 1.205 33 L HN 0.706 nan 8.230 nan 0.000 0.422 34 I N 5.246 125.807 120.570 -0.014 0.000 2.378 34 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 34 I C -0.350 175.764 176.117 -0.005 0.000 0.992 34 I CA -0.703 60.592 61.300 -0.009 0.000 1.154 34 I CB 1.985 39.980 38.000 -0.007 0.000 1.315 34 I HN 0.213 nan 8.210 nan 0.000 0.448 35 V N 6.904 126.816 119.914 -0.003 0.000 2.547 35 V HA 0.528 4.647 4.120 -0.000 0.000 0.299 35 V C -0.279 175.838 176.094 0.040 0.000 1.040 35 V CA -0.706 61.599 62.300 0.008 0.000 0.913 35 V CB 2.310 34.110 31.823 -0.038 0.000 0.992 35 V HN 0.490 nan 8.190 nan 0.000 0.449 36 V N 3.657 123.621 119.914 0.084 0.000 2.760 36 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 36 V C -1.585 174.637 176.094 0.213 0.000 1.077 36 V CA -0.387 61.981 62.300 0.113 0.000 0.910 36 V CB 2.150 34.013 31.823 0.067 0.000 1.008 36 V HN 1.051 nan 8.190 nan 0.000 0.424 37 H N 4.675 123.808 119.070 0.105 0.000 2.689 37 H HA 0.851 5.407 4.556 -0.000 0.000 0.346 37 H C -0.469 174.941 175.328 0.137 0.000 1.037 37 H CA 0.304 56.436 56.048 0.140 0.000 1.234 37 H CB 1.835 31.698 29.762 0.170 0.000 1.572 37 H HN 0.977 nan 8.280 nan 0.000 0.524 38 A N 4.553 127.158 122.820 -0.358 0.000 2.337 38 A HA 0.604 4.924 4.320 -0.000 0.000 0.329 38 A C -1.599 175.734 177.584 -0.419 0.000 1.146 38 A CA -0.667 51.190 52.037 -0.301 0.000 0.800 38 A CB 0.424 19.326 19.000 -0.164 0.000 1.220 38 A HN 0.715 nan 8.150 nan 0.000 0.472 39 Y N -0.240 119.859 120.300 -0.336 0.000 2.499 39 Y HA 0.710 5.260 4.550 0.000 0.000 0.347 39 Y C -0.254 175.581 175.900 -0.110 0.000 0.987 39 Y CA -1.345 56.623 58.100 -0.219 0.000 1.044 39 Y CB 1.121 39.488 38.460 -0.155 0.000 1.245 39 Y HN 0.540 nan 8.280 nan 0.000 0.461 40 E N 3.868 124.052 120.200 -0.028 0.000 2.338 40 E HA 0.251 4.601 4.350 -0.000 0.000 0.272 40 E C -2.493 174.090 176.600 -0.029 0.000 1.029 40 E CA -1.672 54.685 56.400 -0.071 0.000 0.872 40 E CB 0.993 30.689 29.700 -0.006 0.000 1.015 40 E HN 0.525 nan 8.360 nan 0.000 0.417 41 P HA 0.012 nan 4.420 nan 0.000 0.271 41 P C -0.375 176.930 177.300 0.009 0.000 1.218 41 P CA -0.265 62.822 63.100 -0.023 0.000 0.780 41 P CB 0.562 32.241 31.700 -0.036 0.000 0.901 42 V N 5.552 125.457 119.914 -0.015 0.000 2.673 42 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 42 V C -1.809 174.295 176.094 0.016 0.000 1.046 42 V CA -0.880 61.366 62.300 -0.090 0.000 1.126 42 V CB -0.366 31.239 31.823 -0.363 0.000 0.934 42 V HN 0.595 nan 8.190 nan 0.000 0.487 43 P HA 0.057 nan 4.420 nan 0.000 0.263 43 P C 0.229 177.481 177.300 -0.080 0.000 1.195 43 P CA 0.073 63.048 63.100 -0.209 0.000 0.762 43 P CB 0.370 31.624 31.700 -0.743 0.000 0.799 44 D N 1.707 122.124 120.400 0.030 0.000 2.350 44 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 44 D C 1.488 177.773 176.300 -0.024 0.000 0.968 44 D CA 1.117 55.108 54.000 -0.015 0.000 0.894 44 D CB -0.298 40.483 40.800 -0.032 0.000 0.909 44 D HN 0.558 nan 8.370 nan 0.000 0.520 45 Y N -0.218 120.128 120.300 0.077 0.000 2.509 45 Y HA 0.134 4.683 4.550 -0.000 0.000 0.293 45 Y C 0.701 176.656 175.900 0.092 0.000 1.133 45 Y CA -0.195 57.939 58.100 0.057 0.000 1.283 45 Y CB -0.913 37.576 38.460 0.049 0.000 1.001 45 Y HN -0.189 nan 8.280 nan 0.000 0.555 46 L N 2.037 123.282 121.223 0.037 0.000 2.410 46 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 46 L C 1.167 178.178 176.870 0.235 0.000 1.152 46 L CA 0.072 55.028 54.840 0.193 0.000 0.855 46 L CB 0.478 42.647 42.059 0.184 0.000 1.129 46 L HN 0.413 nan 8.230 nan 0.000 0.463 47 G N 2.192 111.165 108.800 0.289 0.000 2.588 47 G HA2 0.332 4.292 3.960 -0.000 0.000 0.281 47 G HA3 0.332 4.292 3.960 -0.000 0.000 0.281 47 G C -0.533 174.476 174.900 0.182 0.000 1.236 47 G CA -0.508 44.716 45.100 0.208 0.000 0.969 47 G HN 0.537 nan 8.290 nan 0.000 0.504 48 E N 0.320 120.541 120.200 0.034 0.000 2.354 48 E HA 0.269 4.619 4.350 -0.000 0.000 0.269 48 E C -1.317 175.075 176.600 -0.346 0.000 1.036 48 E CA -1.417 54.937 56.400 -0.078 0.000 0.876 48 E CB 1.556 31.220 29.700 -0.061 0.000 1.009 48 E HN 0.261 nan 8.360 nan 0.000 0.416 49 P HA 0.105 nan 4.420 nan 0.000 0.268 49 P C 0.351 177.519 177.300 -0.219 0.000 1.329 49 P CA 0.189 63.109 63.100 -0.300 0.000 0.899 49 P CB 0.225 31.762 31.700 -0.271 0.000 1.378 50 F N -0.710 119.287 119.950 0.080 0.000 2.126 50 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 50 F C 2.274 178.117 175.800 0.071 0.000 1.096 50 F CA 0.910 58.949 58.000 0.065 0.000 1.255 50 F CB -1.076 37.965 39.000 0.068 0.000 0.997 50 F HN -0.103 nan 8.300 nan 0.000 0.479 51 F N 1.644 121.667 119.950 0.122 0.000 2.102 51 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 51 F C 2.142 177.954 175.800 0.021 0.000 1.105 51 F CA 1.699 59.726 58.000 0.046 0.000 1.239 51 F CB -0.363 38.647 39.000 0.017 0.000 0.991 51 F HN -0.156 nan 8.300 nan 0.000 0.474 52 E N 0.579 120.863 120.200 0.141 0.000 2.077 52 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 52 E C 2.064 178.625 176.600 -0.066 0.000 0.989 52 E CA 1.771 58.187 56.400 0.026 0.000 0.800 52 E CB -0.352 29.401 29.700 0.089 0.000 0.746 52 E HN 0.570 nan 8.360 nan 0.000 0.452 53 E N 0.274 120.458 120.200 -0.026 0.000 2.077 53 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 53 E C 2.060 178.627 176.600 -0.055 0.000 0.989 53 E CA 0.990 57.378 56.400 -0.020 0.000 0.800 53 E CB -0.177 29.543 29.700 0.034 0.000 0.746 53 E HN 0.273 nan 8.360 nan 0.000 0.452 54 A N 1.177 123.948 122.820 -0.082 0.000 1.930 54 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 54 A C 2.151 179.617 177.584 -0.196 0.000 1.175 54 A CA 0.852 52.817 52.037 -0.121 0.000 0.627 54 A CB -0.457 18.466 19.000 -0.129 0.000 0.815 54 A HN 0.183 nan 8.150 nan 0.000 0.443 55 L N -0.064 120.967 121.223 -0.320 0.000 2.017 55 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 55 L C 2.523 179.294 176.870 -0.165 0.000 1.073 55 L CA 1.951 56.603 54.840 -0.312 0.000 0.745 55 L CB -0.544 41.265 42.059 -0.418 0.000 0.894 55 L HN 0.347 nan 8.230 nan 0.000 0.432 56 R N -1.029 119.395 120.500 -0.126 0.000 2.073 56 R HA -0.128 4.211 4.340 -0.000 0.000 0.234 56 R C 2.366 178.613 176.300 -0.088 0.000 1.134 56 R CA 1.666 57.714 56.100 -0.087 0.000 0.952 56 R CB -0.364 29.900 30.300 -0.059 0.000 0.850 56 R HN 0.377 nan 8.270 nan 0.000 0.433 57 R N 0.037 120.489 120.500 -0.080 0.000 2.081 57 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 57 R C 2.358 178.607 176.300 -0.084 0.000 1.131 57 R CA 1.305 57.365 56.100 -0.067 0.000 0.960 57 R CB -0.274 29.997 30.300 -0.047 0.000 0.856 57 R HN 0.007 nan 8.270 nan 0.000 0.436 58 R N 1.250 121.690 120.500 -0.099 0.000 2.083 58 R HA -0.152 4.187 4.340 -0.000 0.000 0.237 58 R C 2.059 178.225 176.300 -0.223 0.000 1.137 58 R CA 1.400 57.435 56.100 -0.108 0.000 0.951 58 R CB -0.804 29.454 30.300 -0.070 0.000 0.851 58 R HN 0.162 nan 8.270 nan 0.000 0.434 59 L N 0.967 122.034 121.223 -0.259 0.000 2.093 59 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 59 L C 1.769 178.501 176.870 -0.230 0.000 1.085 59 L CA 1.861 56.485 54.840 -0.360 0.000 0.755 59 L CB -0.520 41.395 42.059 -0.240 0.000 0.904 59 L HN 0.314 nan 8.230 nan 0.000 0.435 60 E N -0.906 119.209 120.200 -0.141 0.000 2.051 60 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 60 E C 2.174 178.727 176.600 -0.078 0.000 0.991 60 E CA 0.931 57.275 56.400 -0.092 0.000 0.799 60 E CB -0.068 29.593 29.700 -0.065 0.000 0.748 60 E HN 0.378 nan 8.360 nan 0.000 0.449 61 R N 0.353 120.809 120.500 -0.075 0.000 2.092 61 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 61 R C 2.194 178.481 176.300 -0.022 0.000 1.119 61 R CA 1.093 57.169 56.100 -0.041 0.000 0.970 61 R CB -0.812 29.474 30.300 -0.023 0.000 0.864 61 R HN 0.150 nan 8.270 nan 0.000 0.440 62 A N 1.467 124.252 122.820 -0.059 0.000 1.877 62 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 62 A C 2.036 179.657 177.584 0.061 0.000 1.186 62 A CA 1.491 53.551 52.037 0.038 0.000 0.620 62 A CB -0.371 18.423 19.000 -0.343 0.000 0.822 62 A HN 0.368 nan 8.150 nan 0.000 0.443 63 E N -0.700 119.471 120.200 -0.048 0.000 2.150 63 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 63 E C 2.093 178.680 176.600 -0.021 0.000 0.985 63 E CA 0.661 57.047 56.400 -0.025 0.000 0.814 63 E CB -0.330 29.340 29.700 -0.051 0.000 0.752 63 E HN 0.619 nan 8.360 nan 0.000 0.466 64 G N 0.861 109.643 108.800 -0.030 0.000 2.418 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 64 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 64 G C 1.735 176.613 174.900 -0.036 0.000 1.158 64 G CA 0.613 45.694 45.100 -0.032 0.000 0.771 64 G HN 0.118 nan 8.290 nan 0.000 0.545 65 V N 0.647 120.530 119.914 -0.052 0.000 2.295 65 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 65 V C 2.676 178.720 176.094 -0.083 0.000 1.049 65 V CA 1.598 63.846 62.300 -0.088 0.000 1.024 65 V CB -0.403 31.223 31.823 -0.329 0.000 0.648 65 V HN 0.344 nan 8.190 nan 0.000 0.447 66 L N 0.048 121.229 121.223 -0.071 0.000 2.083 66 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 66 L C 2.443 179.250 176.870 -0.106 0.000 1.083 66 L CA 1.861 56.675 54.840 -0.043 0.000 0.752 66 L CB -0.806 41.296 42.059 0.072 0.000 0.899 66 L HN 0.291 nan 8.230 nan 0.000 0.433 67 E N -0.093 120.062 120.200 -0.075 0.000 2.077 67 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 67 E C 2.048 178.579 176.600 -0.115 0.000 0.989 67 E CA 1.297 57.650 56.400 -0.079 0.000 0.800 67 E CB -0.106 29.564 29.700 -0.051 0.000 0.746 67 E HN 0.650 nan 8.360 nan 0.000 0.452 68 E N 0.599 120.728 120.200 -0.119 0.000 2.085 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 68 E C 2.064 178.493 176.600 -0.285 0.000 0.994 68 E CA 1.033 57.355 56.400 -0.128 0.000 0.801 68 E CB -0.116 29.566 29.700 -0.031 0.000 0.743 68 E HN 0.173 nan 8.360 nan 0.000 0.453 69 A N 1.661 124.147 122.820 -0.558 0.000 1.902 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 69 A C 2.141 179.495 177.584 -0.384 0.000 1.181 69 A CA 1.617 53.146 52.037 -0.848 0.000 0.623 69 A CB -0.504 17.839 19.000 -1.094 0.000 0.818 69 A HN 0.101 nan 8.150 nan 0.000 0.443 70 R N -0.451 119.902 120.500 -0.245 0.000 2.092 70 R HA -0.046 4.293 4.340 -0.000 0.000 0.231 70 R C 2.202 178.434 176.300 -0.113 0.000 1.119 70 R CA 1.313 57.328 56.100 -0.142 0.000 0.970 70 R CB -0.353 29.889 30.300 -0.096 0.000 0.864 70 R HN 0.428 nan 8.270 nan 0.000 0.440 71 A N 0.774 123.526 122.820 -0.114 0.000 1.969 71 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 71 A C 2.093 179.632 177.584 -0.075 0.000 1.169 71 A CA 0.855 52.844 52.037 -0.079 0.000 0.635 71 A CB -0.294 18.666 19.000 -0.066 0.000 0.810 71 A HN 0.333 nan 8.150 nan 0.000 0.445 72 L N -0.428 120.731 121.223 -0.107 0.000 2.109 72 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 72 L C 2.797 179.629 176.870 -0.064 0.000 1.086 72 L CA 1.755 56.547 54.840 -0.081 0.000 0.760 72 L CB -0.346 41.652 42.059 -0.102 0.000 0.910 72 L HN 0.634 nan 8.230 nan 0.000 0.437 73 T N -4.856 109.648 114.554 -0.083 0.000 3.037 73 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 73 T C 1.486 176.162 174.700 -0.041 0.000 1.073 73 T CA 0.471 62.537 62.100 -0.055 0.000 1.091 73 T CB 0.563 69.392 68.868 -0.064 0.000 0.935 73 T HN 0.377 nan 8.240 nan 0.000 0.488 74 G N 1.728 110.500 108.800 -0.047 0.000 2.153 74 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 74 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 74 G C 0.220 175.102 174.900 -0.029 0.000 0.994 74 G CA 0.278 45.358 45.100 -0.034 0.000 0.698 74 G HN 1.474 nan 8.290 nan 0.000 0.521 75 V N -1.904 117.988 119.914 -0.035 0.000 3.003 75 V HA 0.745 4.865 4.120 -0.000 0.000 0.305 75 V C -0.874 175.205 176.094 -0.025 0.000 1.078 75 V CA -1.652 60.632 62.300 -0.026 0.000 1.083 75 V CB 1.035 32.841 31.823 -0.029 0.000 1.039 75 V HN 0.213 nan 8.190 nan 0.000 0.481 76 P HA 0.230 nan 4.420 nan 0.000 0.274 76 P C 0.264 177.555 177.300 -0.015 0.000 1.237 76 P CA -0.399 62.692 63.100 -0.014 0.000 0.793 76 P CB 0.865 32.560 31.700 -0.008 0.000 0.977 77 K N 1.101 121.493 120.400 -0.014 0.000 2.113 77 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 77 K C 1.886 178.483 176.600 -0.006 0.000 1.047 77 K CA 2.268 58.548 56.287 -0.012 0.000 0.928 77 K CB -0.185 32.309 32.500 -0.010 0.000 0.716 77 K HN 0.639 nan 8.250 nan 0.000 0.446 78 E N 0.682 120.879 120.200 -0.004 0.000 2.268 78 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 78 E C 0.556 177.157 176.600 0.001 0.000 0.995 78 E CA 1.212 57.612 56.400 0.000 0.000 0.836 78 E CB 0.032 29.732 29.700 0.000 0.000 0.763 78 E HN 0.181 nan 8.360 nan 0.000 0.491 79 D N 0.751 121.150 120.400 -0.003 0.000 2.368 79 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 79 D C -0.573 175.724 176.300 -0.005 0.000 1.112 79 D CA 0.169 54.167 54.000 -0.003 0.000 0.834 79 D CB 0.933 41.729 40.800 -0.006 0.000 0.953 79 D HN 0.258 nan 8.370 nan 0.000 0.505 80 A N 1.192 124.011 122.820 -0.003 0.000 2.293 80 A HA 0.562 4.882 4.320 -0.000 0.000 0.312 80 A C -0.270 177.327 177.584 0.021 0.000 1.309 80 A CA -0.526 51.511 52.037 -0.000 0.000 0.839 80 A CB 0.290 19.281 19.000 -0.016 0.000 1.155 80 A HN 0.106 nan 8.150 nan 0.000 0.501 81 L N 2.235 123.481 121.223 0.037 0.000 2.334 81 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 81 L C -0.607 176.313 176.870 0.084 0.000 1.036 81 L CA -0.966 53.904 54.840 0.050 0.000 0.807 81 L CB 1.603 43.684 42.059 0.036 0.000 1.231 81 L HN 0.594 nan 8.230 nan 0.000 0.438 82 L N 3.699 124.977 121.223 0.091 0.000 2.356 82 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 82 L C -1.150 175.792 176.870 0.119 0.000 0.996 82 L CA -0.182 54.741 54.840 0.139 0.000 0.822 82 L CB 1.478 43.631 42.059 0.156 0.000 1.256 82 L HN 0.363 nan 8.230 nan 0.000 0.413 83 L N 4.174 125.440 121.223 0.071 0.000 2.362 83 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 83 L C -0.224 176.498 176.870 -0.247 0.000 0.998 83 L CA -0.379 54.438 54.840 -0.039 0.000 0.820 83 L CB 1.921 43.946 42.059 -0.057 0.000 1.270 83 L HN 0.689 nan 8.230 nan 0.000 0.415 84 E N 1.705 121.676 120.200 -0.381 0.000 2.167 84 E HA 0.563 4.913 4.350 -0.000 0.000 0.284 84 E C -0.017 176.320 176.600 -0.439 0.000 1.016 84 E CA -0.069 55.843 56.400 -0.814 0.000 0.817 84 E CB 1.301 30.611 29.700 -0.650 0.000 1.080 84 E HN 0.832 nan 8.360 nan 0.000 0.397 85 G N 1.734 110.279 108.800 -0.426 0.000 2.325 85 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.285 85 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.285 85 G C -1.042 173.754 174.900 -0.174 0.000 1.303 85 G CA -0.552 44.411 45.100 -0.228 0.000 0.970 85 G HN 0.432 nan 8.290 nan 0.000 0.490 86 V N 2.372 122.220 119.914 -0.109 0.000 2.521 86 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 86 V C -0.656 175.393 176.094 -0.075 0.000 1.034 86 V CA 0.121 62.375 62.300 -0.077 0.000 1.045 86 V CB 1.237 33.029 31.823 -0.050 0.000 0.974 86 V HN 0.588 nan 8.190 nan 0.000 0.480 87 P HA -0.265 nan 4.420 nan 0.000 0.217 87 P C 1.580 178.857 177.300 -0.038 0.000 1.158 87 P CA 2.199 65.268 63.100 -0.052 0.000 0.887 87 P CB 0.201 31.883 31.700 -0.031 0.000 0.792 88 A N -0.229 122.571 122.820 -0.035 0.000 1.858 88 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 88 A C 2.374 179.939 177.584 -0.031 0.000 1.190 88 A CA 2.157 54.176 52.037 -0.030 0.000 0.617 88 A CB -1.455 17.528 19.000 -0.028 0.000 0.827 88 A HN 0.178 nan 8.150 nan 0.000 0.443 89 E N 0.514 120.693 120.200 -0.035 0.000 2.118 89 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 89 E C 1.888 178.466 176.600 -0.037 0.000 0.992 89 E CA 1.926 58.306 56.400 -0.035 0.000 0.804 89 E CB -0.506 29.170 29.700 -0.040 0.000 0.741 89 E HN 0.469 nan 8.360 nan 0.000 0.458 90 A N 0.354 123.146 122.820 -0.046 0.000 1.897 90 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 90 A C 2.397 179.965 177.584 -0.027 0.000 1.181 90 A CA 1.374 53.384 52.037 -0.045 0.000 0.620 90 A CB -0.642 18.319 19.000 -0.065 0.000 0.821 90 A HN 0.341 nan 8.150 nan 0.000 0.443 91 I N -0.351 120.206 120.570 -0.023 0.000 2.127 91 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 91 I C 2.188 178.294 176.117 -0.018 0.000 1.075 91 I CA 0.827 62.118 61.300 -0.015 0.000 1.334 91 I CB -0.322 37.670 38.000 -0.014 0.000 1.040 91 I HN 0.192 nan 8.210 nan 0.000 0.405 92 L N 0.383 121.593 121.223 -0.021 0.000 2.079 92 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 92 L C 2.524 179.383 176.870 -0.017 0.000 1.081 92 L CA 1.753 56.581 54.840 -0.020 0.000 0.752 92 L CB -1.444 40.603 42.059 -0.019 0.000 0.896 92 L HN 0.401 nan 8.230 nan 0.000 0.433 93 Q N -0.916 118.873 119.800 -0.019 0.000 2.046 93 Q HA -0.173 4.166 4.340 -0.000 0.000 0.200 93 Q C 2.204 178.196 176.000 -0.013 0.000 0.975 93 Q CA 1.855 57.648 55.803 -0.017 0.000 0.836 93 Q CB 0.060 28.785 28.738 -0.022 0.000 0.896 93 Q HN 0.482 nan 8.270 nan 0.000 0.428 94 A N 0.563 123.376 122.820 -0.012 0.000 1.930 94 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 94 A C 2.241 179.819 177.584 -0.010 0.000 1.175 94 A CA 1.487 53.520 52.037 -0.008 0.000 0.627 94 A CB -0.844 18.154 19.000 -0.002 0.000 0.815 94 A HN 0.535 nan 8.150 nan 0.000 0.443 95 A N -0.462 122.349 122.820 -0.015 0.000 1.908 95 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 95 A C 2.215 179.790 177.584 -0.015 0.000 1.181 95 A CA 2.060 54.085 52.037 -0.020 0.000 0.627 95 A CB -0.396 18.589 19.000 -0.025 0.000 0.818 95 A HN 0.381 nan 8.150 nan 0.000 0.445 96 R N -0.325 120.169 120.500 -0.011 0.000 2.057 96 R HA 0.088 4.427 4.340 -0.000 0.000 0.229 96 R C 2.399 178.696 176.300 -0.005 0.000 1.136 96 R CA 1.598 57.693 56.100 -0.007 0.000 0.952 96 R CB -1.138 29.158 30.300 -0.007 0.000 0.848 96 R HN 0.449 nan 8.270 nan 0.000 0.430 97 A N 0.737 123.554 122.820 -0.005 0.000 1.972 97 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 97 A C 1.461 179.044 177.584 -0.002 0.000 1.169 97 A CA 1.556 53.592 52.037 -0.003 0.000 0.635 97 A CB -0.246 18.752 19.000 -0.003 0.000 0.810 97 A HN 0.224 nan 8.150 nan 0.000 0.446 98 E N -0.537 119.661 120.200 -0.003 0.000 2.474 98 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 98 E C -0.324 176.274 176.600 -0.003 0.000 1.039 98 E CA 0.050 56.448 56.400 -0.003 0.000 0.881 98 E CB -0.027 29.669 29.700 -0.005 0.000 0.970 98 E HN 0.590 nan 8.360 nan 0.000 0.486 99 K N 0.510 120.909 120.400 -0.003 0.000 3.148 99 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 99 K C -0.066 176.532 176.600 -0.003 0.000 0.996 99 K CA 0.446 56.733 56.287 0.000 0.000 0.737 99 K CB -1.733 30.771 32.500 0.006 0.000 1.308 99 K HN 0.178 nan 8.250 nan 0.000 0.470 100 A N 0.893 123.704 122.820 -0.015 0.000 2.462 100 A HA 0.087 4.407 4.320 -0.000 0.000 0.243 100 A C 0.896 178.459 177.584 -0.036 0.000 1.076 100 A CA -0.033 51.983 52.037 -0.034 0.000 0.773 100 A CB 0.258 19.226 19.000 -0.053 0.000 1.010 100 A HN 0.323 nan 8.150 nan 0.000 0.493 101 D N -0.161 120.209 120.400 -0.051 0.000 2.389 101 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 101 D C -0.389 175.782 176.300 -0.215 0.000 1.055 101 D CA 0.587 54.580 54.000 -0.011 0.000 0.856 101 D CB 0.531 41.425 40.800 0.157 0.000 0.957 101 D HN 0.321 nan 8.370 nan 0.000 0.509 102 L N 0.588 121.590 121.223 -0.369 0.000 2.549 102 L HA 0.397 4.737 4.340 -0.000 0.000 0.259 102 L C -2.007 174.674 176.870 -0.315 0.000 0.934 102 L CA -0.530 53.978 54.840 -0.553 0.000 0.865 102 L CB 2.269 43.596 42.059 -1.220 0.000 1.352 102 L HN -0.247 nan 8.230 nan 0.000 0.410 103 I N 4.952 125.387 120.570 -0.225 0.000 2.378 103 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 103 I C -0.809 175.234 176.117 -0.124 0.000 0.992 103 I CA -0.969 60.249 61.300 -0.137 0.000 1.154 103 I CB 1.957 39.904 38.000 -0.088 0.000 1.315 103 I HN 0.289 nan 8.210 nan 0.000 0.448 104 V N 7.601 127.462 119.914 -0.089 0.000 2.448 104 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 104 V C -0.048 176.033 176.094 -0.022 0.000 1.025 104 V CA -0.449 61.816 62.300 -0.058 0.000 0.859 104 V CB 1.517 33.312 31.823 -0.047 0.000 0.988 104 V HN 0.813 nan 8.190 nan 0.000 0.431 105 M N 3.103 122.690 119.600 -0.022 0.000 2.682 105 M HA 0.790 5.270 4.480 -0.000 0.000 0.272 105 M C -0.133 176.153 176.300 -0.025 0.000 1.232 105 M CA -0.651 54.642 55.300 -0.013 0.000 0.849 105 M CB 1.936 34.521 32.600 -0.025 0.000 1.695 105 M HN 0.591 nan 8.290 nan 0.000 0.481 106 G N 0.551 109.336 108.800 -0.025 0.000 2.483 106 G HA2 0.412 4.372 3.960 -0.000 0.000 0.248 106 G HA3 0.412 4.372 3.960 -0.000 0.000 0.248 106 G C 0.371 175.194 174.900 -0.129 0.000 1.248 106 G CA -0.175 44.898 45.100 -0.046 0.000 0.838 106 G HN 0.859 nan 8.290 nan 0.000 0.566 107 T N 1.379 115.830 114.554 -0.171 0.000 2.788 107 T HA -0.045 4.304 4.350 -0.000 0.000 0.268 107 T C 1.336 175.854 174.700 -0.303 0.000 1.044 107 T CA 1.093 63.056 62.100 -0.229 0.000 1.139 107 T CB -0.049 68.689 68.868 -0.217 0.000 0.867 107 T HN 0.441 nan 8.240 nan 0.000 0.454 108 R N -0.466 119.772 120.500 -0.436 0.000 2.923 108 R HA 0.681 5.021 4.340 -0.000 0.000 0.252 108 R C -0.058 176.018 176.300 -0.375 0.000 1.130 108 R CA -0.690 55.129 56.100 -0.468 0.000 1.043 108 R CB 2.027 31.947 30.300 -0.633 0.000 1.205 108 R HN 0.338 nan 8.270 nan 0.000 0.495 109 G N 0.156 108.851 108.800 -0.175 0.000 2.428 109 G HA2 0.382 4.342 3.960 -0.000 0.000 0.304 109 G HA3 0.382 4.342 3.960 -0.000 0.000 0.304 109 G C -1.610 173.297 174.900 0.011 0.000 1.303 109 G CA -0.943 44.146 45.100 -0.019 0.000 0.825 109 G HN 0.486 nan 8.290 nan 0.000 0.484 110 L N -1.702 119.533 121.223 0.020 0.000 2.365 110 L HA 1.038 5.377 4.340 -0.000 0.000 0.267 110 L C 0.766 177.644 176.870 0.014 0.000 1.033 110 L CA -0.063 54.789 54.840 0.020 0.000 0.802 110 L CB 1.507 43.580 42.059 0.023 0.000 1.267 110 L HN 2.104 nan 8.230 nan 0.000 0.457 111 G N -0.844 107.965 108.800 0.016 0.000 2.265 111 G HA2 0.289 4.248 3.960 -0.000 0.000 0.246 111 G HA3 0.289 4.248 3.960 -0.000 0.000 0.246 111 G C 0.044 174.950 174.900 0.011 0.000 1.299 111 G CA 0.100 45.209 45.100 0.014 0.000 1.117 111 G HN 1.138 nan 8.290 nan 0.000 0.485 112 A N -0.255 122.569 122.820 0.007 0.000 2.546 112 A HA 0.385 4.705 4.320 -0.000 0.000 0.190 112 A C 1.915 179.503 177.584 0.007 0.000 1.102 112 A CA 2.009 54.051 52.037 0.008 0.000 0.909 112 A CB -1.015 17.988 19.000 0.005 0.000 0.818 112 A HN 1.183 nan 8.150 nan 0.000 0.557 113 L N -1.651 119.574 121.223 0.004 0.000 2.718 113 L HA 0.516 4.856 4.340 -0.000 0.000 0.152 113 L C 1.056 177.926 176.870 0.000 0.000 1.375 113 L CA 0.538 55.381 54.840 0.005 0.000 2.008 113 L CB -0.427 41.636 42.059 0.006 0.000 2.549 113 L HN 1.050 nan 8.230 nan 0.000 0.557 114 G N -0.438 108.362 108.800 0.001 0.000 2.640 114 G HA2 0.086 4.045 3.960 -0.000 0.000 0.686 114 G HA3 0.086 4.045 3.960 -0.000 0.000 0.686 114 G C -0.865 174.040 174.900 0.008 0.000 1.229 114 G CA -0.286 44.808 45.100 -0.009 0.000 0.796 114 G HN 0.815 nan 8.290 nan 0.000 0.654 115 S N 0.094 115.802 115.700 0.013 0.000 2.745 115 S HA 0.754 5.223 4.470 -0.000 0.000 0.306 115 S C 0.784 175.405 174.600 0.034 0.000 1.137 115 S CA -0.662 57.566 58.200 0.046 0.000 0.900 115 S CB 1.704 64.968 63.200 0.106 0.000 1.176 115 S HN 1.103 nan 8.310 nan 0.000 0.520 116 L N 0.429 121.689 121.223 0.062 0.000 2.456 116 L HA 0.229 4.569 4.340 -0.000 0.000 0.224 116 L C 1.618 178.539 176.870 0.086 0.000 1.148 116 L CA 1.067 55.939 54.840 0.054 0.000 0.825 116 L CB -1.473 40.623 42.059 0.063 0.000 0.937 116 L HN 0.810 nan 8.230 nan 0.000 0.450 117 F N -0.536 119.397 119.950 -0.028 0.000 2.123 117 F HA 0.188 4.715 4.527 -0.001 0.000 0.289 117 F C 0.715 176.488 175.800 -0.045 0.000 1.099 117 F CA 0.677 58.659 58.000 -0.030 0.000 1.234 117 F CB 0.277 39.265 39.000 -0.021 0.000 1.034 117 F HN -0.178 nan 8.300 nan 0.000 0.479 118 L N -0.252 120.713 121.223 -0.430 0.000 2.472 118 L HA 0.492 4.832 4.340 -0.000 0.000 0.260 118 L C -0.032 176.703 176.870 -0.226 0.000 0.963 118 L CA -0.936 53.596 54.840 -0.514 0.000 0.829 118 L CB 1.858 43.471 42.059 -0.743 0.000 1.348 118 L HN 0.148 nan 8.230 nan 0.000 0.408 119 G N 0.015 108.690 108.800 -0.207 0.000 2.569 119 G HA2 0.258 4.218 3.960 -0.000 0.000 0.249 119 G HA3 0.258 4.218 3.960 -0.000 0.000 0.249 119 G C 1.019 175.863 174.900 -0.093 0.000 1.216 119 G CA 0.285 45.309 45.100 -0.127 0.000 0.845 119 G HN 0.800 nan 8.290 nan 0.000 0.568 120 S N 0.416 116.084 115.700 -0.054 0.000 2.383 120 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 120 S C 1.937 176.512 174.600 -0.041 0.000 1.030 120 S CA 1.454 59.633 58.200 -0.035 0.000 1.002 120 S CB -0.215 62.974 63.200 -0.018 0.000 0.829 120 S HN 0.557 nan 8.310 nan 0.000 0.467 121 Q N 1.986 121.757 119.800 -0.047 0.000 2.049 121 Q HA -0.015 4.324 4.340 -0.000 0.000 0.198 121 Q C 2.772 178.738 176.000 -0.056 0.000 0.971 121 Q CA 1.844 57.620 55.803 -0.044 0.000 0.833 121 Q CB -1.139 27.577 28.738 -0.037 0.000 0.896 121 Q HN 0.835 nan 8.270 nan 0.000 0.434 122 S N 0.538 116.190 115.700 -0.081 0.000 2.399 122 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 122 S C 1.989 176.534 174.600 -0.092 0.000 1.022 122 S CA 1.333 59.475 58.200 -0.097 0.000 0.983 122 S CB -0.269 62.846 63.200 -0.142 0.000 0.803 122 S HN 0.402 nan 8.310 nan 0.000 0.480 123 Q N 1.327 121.074 119.800 -0.089 0.000 2.079 123 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 123 Q C 2.373 178.356 176.000 -0.030 0.000 0.974 123 Q CA 1.391 57.159 55.803 -0.058 0.000 0.840 123 Q CB -0.128 28.590 28.738 -0.033 0.000 0.898 123 Q HN 0.614 nan 8.270 nan 0.000 0.430 124 R N -0.523 119.959 120.500 -0.029 0.000 2.092 124 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 124 R C 1.955 178.242 176.300 -0.022 0.000 1.119 124 R CA 1.381 57.469 56.100 -0.020 0.000 0.970 124 R CB -0.288 30.000 30.300 -0.020 0.000 0.864 124 R HN 0.178 nan 8.270 nan 0.000 0.440 125 V N -0.261 119.635 119.914 -0.031 0.000 2.307 125 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 125 V C 2.204 178.282 176.094 -0.027 0.000 1.045 125 V CA 1.627 63.909 62.300 -0.031 0.000 1.024 125 V CB -0.228 31.572 31.823 -0.038 0.000 0.651 125 V HN 0.194 nan 8.190 nan 0.000 0.449 126 V N 0.365 120.260 119.914 -0.031 0.000 2.490 126 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 126 V C 2.605 178.695 176.094 -0.006 0.000 1.061 126 V CA 1.905 64.193 62.300 -0.021 0.000 1.064 126 V CB -0.963 30.843 31.823 -0.027 0.000 0.670 126 V HN 0.556 nan 8.190 nan 0.000 0.461 127 A N -0.440 122.378 122.820 -0.004 0.000 1.930 127 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 127 A C 2.045 179.630 177.584 0.001 0.000 1.176 127 A CA 1.441 53.480 52.037 0.003 0.000 0.632 127 A CB -0.149 18.855 19.000 0.006 0.000 0.819 127 A HN 0.623 nan 8.150 nan 0.000 0.445 128 E N -0.847 119.350 120.200 -0.005 0.000 2.539 128 E HA 0.359 4.709 4.350 -0.000 0.000 0.215 128 E C 0.355 176.951 176.600 -0.007 0.000 0.965 128 E CA 0.089 56.486 56.400 -0.005 0.000 1.019 128 E CB 0.536 30.232 29.700 -0.007 0.000 1.059 128 E HN 0.476 nan 8.360 nan 0.000 0.496 129 A N 2.373 125.187 122.820 -0.011 0.000 2.450 129 A HA 0.236 4.556 4.320 -0.000 0.000 0.255 129 A C -1.648 175.932 177.584 -0.006 0.000 1.096 129 A CA -1.015 51.014 52.037 -0.013 0.000 0.778 129 A CB 0.189 19.175 19.000 -0.023 0.000 1.031 129 A HN -0.079 nan 8.150 nan 0.000 0.494 130 P HA -0.040 nan 4.420 nan 0.000 0.215 130 P C 0.746 178.051 177.300 0.010 0.000 1.157 130 P CA 0.987 64.089 63.100 0.004 0.000 0.859 130 P CB -0.265 31.438 31.700 0.004 0.000 0.786 131 C N -2.086 117.215 119.300 0.002 0.000 2.563 131 C HA 0.521 4.981 4.460 -0.000 0.000 0.358 131 C C -2.204 172.785 174.990 -0.002 0.000 1.336 131 C CA -2.244 56.779 59.018 0.007 0.000 2.454 131 C CB -0.569 27.158 27.740 -0.021 0.000 2.448 131 C HN 0.088 nan 8.230 nan 0.000 0.670 132 P HA 0.363 nan 4.420 nan 0.000 0.269 132 P C -0.926 176.338 177.300 -0.060 0.000 1.215 132 P CA -0.049 63.059 63.100 0.012 0.000 0.780 132 P CB 0.410 32.171 31.700 0.101 0.000 0.898 133 V N 3.558 123.448 119.914 -0.039 0.000 2.444 133 V HA 0.283 4.402 4.120 -0.000 0.000 0.294 133 V C -0.062 176.004 176.094 -0.045 0.000 1.022 133 V CA -0.582 61.682 62.300 -0.058 0.000 0.850 133 V CB 1.628 33.425 31.823 -0.044 0.000 0.992 133 V HN 0.429 nan 8.190 nan 0.000 0.426 134 L N 5.751 126.936 121.223 -0.063 0.000 2.259 134 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 134 L C -1.059 175.791 176.870 -0.033 0.000 1.051 134 L CA -0.631 54.187 54.840 -0.036 0.000 0.824 134 L CB 0.942 42.975 42.059 -0.043 0.000 1.206 134 L HN 0.455 nan 8.230 nan 0.000 0.429 135 L N 5.867 127.073 121.223 -0.028 0.000 2.265 135 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 135 L C 0.162 177.018 176.870 -0.024 0.000 1.058 135 L CA 0.230 55.045 54.840 -0.041 0.000 0.809 135 L CB 1.434 43.457 42.059 -0.060 0.000 1.179 135 L HN 0.370 nan 8.230 nan 0.000 0.429 136 V N 0.000 119.902 119.914 -0.020 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.303 62.300 0.005 0.000 1.235 136 V CB 0.000 31.836 31.823 0.022 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556