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 1vql_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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N 1.503 121.673 120.200 -0.050 0.000 2.414 2 E HA 0.411 4.761 4.350 0.000 0.000 0.263 2 E C -0.149 176.421 176.600 -0.049 0.000 1.000 2 E CA -0.053 56.314 56.400 -0.056 0.000 0.914 2 E CB 1.066 30.714 29.700 -0.087 0.000 0.948 2 E HN 0.628 nan 8.360 nan 0.000 0.444 3 A N 5.263 128.065 122.820 -0.031 0.000 2.587 3 A HA -0.113 4.207 4.320 0.000 0.000 0.235 3 A C 1.132 178.699 177.584 -0.029 0.000 1.044 3 A CA 0.103 52.129 52.037 -0.020 0.000 0.754 3 A CB 0.237 19.230 19.000 -0.012 0.000 0.968 3 A HN 0.936 nan 8.150 nan 0.000 0.509 4 L N 2.378 123.591 121.223 -0.017 0.000 2.056 4 L HA 0.051 4.391 4.340 0.000 0.000 0.207 4 L C 1.901 178.767 176.870 -0.007 0.000 1.078 4 L CA 2.011 56.842 54.840 -0.015 0.000 0.749 4 L CB -0.273 41.790 42.059 0.008 0.000 0.901 4 L HN 1.280 nan 8.230 nan 0.000 0.433 5 G N -1.174 107.626 108.800 0.001 0.000 2.184 5 G HA2 -0.088 3.872 3.960 0.000 0.000 0.206 5 G HA3 -0.088 3.872 3.960 0.000 0.000 0.206 5 G C 0.072 174.980 174.900 0.014 0.000 0.995 5 G CA 0.061 45.163 45.100 0.005 0.000 0.651 5 G HN 0.814 nan 8.290 nan 0.000 0.511 6 A N -0.594 122.238 122.820 0.020 0.000 2.612 6 A HA 0.649 4.969 4.320 0.000 0.000 0.293 6 A C -1.557 176.044 177.584 0.028 0.000 1.075 6 A CA -0.401 51.651 52.037 0.026 0.000 0.680 6 A CB 1.140 20.163 19.000 0.038 0.000 1.279 6 A HN 0.094 nan 8.150 nan 0.000 0.411 7 D N 0.998 121.415 120.400 0.028 0.000 2.225 7 D HA 0.480 5.120 4.640 0.000 0.000 0.248 7 D C -0.612 175.709 176.300 0.035 0.000 1.096 7 D CA 0.293 54.311 54.000 0.029 0.000 0.863 7 D CB 1.827 42.641 40.800 0.024 0.000 1.156 7 D HN 0.233 nan 8.370 nan 0.000 0.450 8 V N 2.169 122.106 119.914 0.037 0.000 2.555 8 V HA 0.297 4.417 4.120 0.000 0.000 0.302 8 V C 0.432 176.547 176.094 0.034 0.000 1.038 8 V CA -0.644 61.680 62.300 0.040 0.000 0.887 8 V CB 2.083 33.931 31.823 0.042 0.000 0.991 8 V HN 0.459 nan 8.190 nan 0.000 0.434 9 T N 4.100 118.673 114.554 0.033 0.000 2.832 9 T HA 0.292 4.642 4.350 0.000 0.000 0.313 9 T C -0.089 174.622 174.700 0.019 0.000 1.035 9 T CA -0.330 61.785 62.100 0.025 0.000 0.950 9 T CB 0.573 69.456 68.868 0.025 0.000 0.984 9 T HN 0.682 nan 8.240 nan 0.000 0.486 10 Q N 1.583 121.387 119.800 0.008 0.000 2.269 10 Q HA 0.269 4.609 4.340 0.000 0.000 0.300 10 Q C 1.354 177.347 176.000 -0.011 0.000 1.070 10 Q CA 0.400 56.195 55.803 -0.013 0.000 0.957 10 Q CB 0.289 29.000 28.738 -0.046 0.000 1.131 10 Q HN 0.836 nan 8.270 nan 0.000 0.377 11 G N 2.753 111.548 108.800 -0.009 0.000 3.126 11 G HA2 0.301 4.261 3.960 0.000 0.000 0.224 11 G HA3 0.301 4.261 3.960 0.000 0.000 0.224 11 G C -0.161 174.728 174.900 -0.017 0.000 1.142 11 G CA -0.108 44.989 45.100 -0.004 0.000 0.759 11 G HN 0.402 nan 8.290 nan 0.000 0.550 12 L N -0.226 120.976 121.223 -0.035 0.000 2.333 12 L HA 0.679 5.019 4.340 0.000 0.000 0.263 12 L C -0.500 176.331 176.870 -0.065 0.000 1.014 12 L CA -1.006 53.808 54.840 -0.044 0.000 0.820 12 L CB 2.312 44.343 42.059 -0.046 0.000 1.352 12 L HN -0.003 nan 8.230 nan 0.000 0.421 13 E N -0.026 120.140 120.200 -0.057 0.000 2.423 13 E HA 0.335 4.685 4.350 0.000 0.000 0.269 13 E C -1.390 175.177 176.600 -0.054 0.000 0.948 13 E CA -1.167 55.194 56.400 -0.066 0.000 0.802 13 E CB 2.428 32.103 29.700 -0.042 0.000 1.339 13 E HN 0.334 nan 8.360 nan 0.000 0.445 14 K N 0.107 120.478 120.400 -0.049 0.000 2.448 14 K HA 0.117 4.437 4.320 0.000 0.000 0.278 14 K C 0.667 177.255 176.600 -0.020 0.000 1.009 14 K CA 1.352 57.621 56.287 -0.030 0.000 0.995 14 K CB 0.022 32.513 32.500 -0.014 0.000 0.917 14 K HN 0.743 nan 8.250 nan 0.000 0.481 15 G N 2.100 110.890 108.800 -0.017 0.000 2.217 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 15 G C -0.050 174.841 174.900 -0.016 0.000 0.990 15 G CA 0.233 45.325 45.100 -0.013 0.000 0.627 15 G HN 0.639 nan 8.290 nan 0.000 0.522 16 S N 0.523 116.211 115.700 -0.021 0.000 2.572 16 S HA 0.542 5.012 4.470 0.000 0.000 0.279 16 S C 0.474 175.062 174.600 -0.020 0.000 1.341 16 S CA 0.002 58.190 58.200 -0.020 0.000 1.043 16 S CB 0.955 64.140 63.200 -0.025 0.000 0.887 16 S HN 0.445 nan 8.310 nan 0.000 0.516 17 L N 4.244 125.457 121.223 -0.017 0.000 2.287 17 L HA 0.622 4.962 4.340 0.000 0.000 0.287 17 L C 0.046 176.905 176.870 -0.019 0.000 1.022 17 L CA -0.433 54.397 54.840 -0.017 0.000 0.814 17 L CB 0.517 42.568 42.059 -0.013 0.000 1.217 17 L HN 0.618 nan 8.230 nan 0.000 0.420 18 I N -1.341 119.215 120.570 -0.024 0.000 3.145 18 I HA 0.576 4.746 4.170 0.000 0.000 0.313 18 I C -0.210 175.890 176.117 -0.028 0.000 1.122 18 I CA -0.711 60.572 61.300 -0.027 0.000 0.987 18 I CB 2.294 40.272 38.000 -0.036 0.000 1.236 18 I HN 0.231 nan 8.210 nan 0.000 0.453 19 T N 1.962 116.498 114.554 -0.030 0.000 2.869 19 T HA 0.135 4.485 4.350 0.000 0.000 0.295 19 T C -0.414 174.263 174.700 -0.039 0.000 0.987 19 T CA -0.079 62.004 62.100 -0.029 0.000 1.109 19 T CB 0.512 69.366 68.868 -0.024 0.000 0.932 19 T HN 0.642 nan 8.240 nan 0.000 0.518 20 C N 4.793 124.072 119.300 -0.035 0.000 2.168 20 C HA 0.629 5.089 4.460 0.000 0.000 0.333 20 C C 1.236 176.203 174.990 -0.039 0.000 1.106 20 C CA -1.019 57.974 59.018 -0.041 0.000 1.574 20 C CB -2.102 25.616 27.740 -0.036 0.000 2.055 20 C HN 0.941 nan 8.230 nan 0.000 0.473 21 A N 5.231 128.023 122.820 -0.046 0.000 3.029 21 A HA 0.432 4.752 4.320 0.000 0.000 0.251 21 A C 0.231 177.793 177.584 -0.037 0.000 1.749 21 A CA 0.202 52.215 52.037 -0.040 0.000 1.386 21 A CB -0.643 18.327 19.000 -0.050 0.000 1.043 21 A HN 1.004 nan 8.150 nan 0.000 0.638 22 D N -1.581 118.800 120.400 -0.032 0.000 2.946 22 D HA 0.172 4.812 4.640 0.000 0.000 0.337 22 D C -0.406 175.880 176.300 -0.022 0.000 1.332 22 D CA -0.377 53.606 54.000 -0.028 0.000 0.935 22 D CB 0.077 40.855 40.800 -0.036 0.000 1.440 22 D HN 0.009 nan 8.370 nan 0.000 0.540 23 N N -1.111 117.577 118.700 -0.020 0.000 2.480 23 N HA 0.086 4.826 4.740 0.000 0.000 0.281 23 N C 0.426 175.926 175.510 -0.017 0.000 1.381 23 N CA -0.028 53.012 53.050 -0.016 0.000 0.903 23 N CB 0.041 38.521 38.487 -0.013 0.000 1.274 23 N HN 0.490 nan 8.380 nan 0.000 0.505 24 T N -4.390 110.151 114.554 -0.021 0.000 3.023 24 T HA 0.249 4.599 4.350 0.000 0.000 0.266 24 T C 1.465 176.154 174.700 -0.018 0.000 1.093 24 T CA 1.011 63.097 62.100 -0.022 0.000 1.129 24 T CB -0.112 68.740 68.868 -0.027 0.000 0.899 24 T HN 0.428 nan 8.240 nan 0.000 0.491 25 G N 0.883 109.673 108.800 -0.017 0.000 2.211 25 G HA2 0.085 4.045 3.960 0.000 0.000 0.201 25 G HA3 0.085 4.045 3.960 0.000 0.000 0.201 25 G C 0.175 175.065 174.900 -0.016 0.000 0.997 25 G CA -0.246 44.845 45.100 -0.015 0.000 0.652 25 G HN 1.089 nan 8.290 nan 0.000 0.500 26 A N 0.232 123.041 122.820 -0.019 0.000 2.289 26 A HA 0.819 5.139 4.320 0.000 0.000 0.298 26 A C 1.081 178.653 177.584 -0.020 0.000 1.208 26 A CA 0.183 52.208 52.037 -0.020 0.000 0.845 26 A CB 0.565 19.550 19.000 -0.025 0.000 1.125 26 A HN 0.341 nan 8.150 nan 0.000 0.517 27 R N 0.875 121.365 120.500 -0.017 0.000 2.123 27 R HA 0.136 4.476 4.340 0.000 0.000 0.209 27 R C 0.370 176.659 176.300 -0.018 0.000 1.078 27 R CA 0.642 56.732 56.100 -0.016 0.000 1.028 27 R CB 0.385 30.677 30.300 -0.012 0.000 0.939 27 R HN 0.839 nan 8.270 nan 0.000 0.463 28 E N 0.962 121.152 120.200 -0.018 0.000 2.248 28 E HA 0.372 4.722 4.350 0.000 0.000 0.267 28 E C -1.359 175.228 176.600 -0.021 0.000 0.877 28 E CA -0.410 55.979 56.400 -0.019 0.000 0.759 28 E CB 1.431 31.122 29.700 -0.014 0.000 1.182 28 E HN -0.013 nan 8.360 nan 0.000 0.418 29 L N 3.524 124.733 121.223 -0.025 0.000 2.346 29 L HA 0.540 4.880 4.340 0.000 0.000 0.274 29 L C -0.285 176.570 176.870 -0.025 0.000 1.007 29 L CA -0.948 53.876 54.840 -0.027 0.000 0.818 29 L CB 1.887 43.925 42.059 -0.035 0.000 1.284 29 L HN 0.424 nan 8.230 nan 0.000 0.424 30 K N 2.128 122.514 120.400 -0.022 0.000 2.323 30 K HA 0.487 4.807 4.320 0.000 0.000 0.259 30 K C -1.120 175.467 176.600 -0.022 0.000 0.947 30 K CA -0.604 55.671 56.287 -0.020 0.000 0.819 30 K CB 1.932 34.423 32.500 -0.015 0.000 1.109 30 K HN 0.372 nan 8.250 nan 0.000 0.429 31 V N 6.758 126.657 119.914 -0.024 0.000 2.521 31 V HA 0.042 4.162 4.120 0.000 0.000 0.286 31 V C 1.237 177.320 176.094 -0.018 0.000 1.034 31 V CA 0.339 62.623 62.300 -0.026 0.000 1.045 31 V CB 0.748 32.550 31.823 -0.035 0.000 0.974 31 V HN 0.841 nan 8.190 nan 0.000 0.480 32 I N 2.149 122.712 120.570 -0.012 0.000 3.443 32 I HA 0.154 4.324 4.170 0.000 0.000 0.277 32 I C 0.751 176.871 176.117 0.005 0.000 1.169 32 I CA 0.632 61.930 61.300 -0.003 0.000 1.419 32 I CB 0.720 38.721 38.000 0.001 0.000 1.331 32 I HN 0.615 nan 8.210 nan 0.000 0.458 33 S N -0.386 115.320 115.700 0.009 0.000 2.596 33 S HA 0.526 4.996 4.470 0.000 0.000 0.270 33 S C -0.875 173.742 174.600 0.029 0.000 1.155 33 S CA -0.507 57.709 58.200 0.026 0.000 0.827 33 S CB 3.031 66.259 63.200 0.046 0.000 1.130 33 S HN -0.176 nan 8.310 nan 0.000 0.467 34 V N 2.330 122.272 119.914 0.046 0.000 2.378 34 V HA 0.342 4.462 4.120 0.000 0.000 0.288 34 V C -0.210 175.968 176.094 0.141 0.000 1.016 34 V CA -0.651 61.684 62.300 0.059 0.000 0.840 34 V CB 0.932 32.727 31.823 -0.046 0.000 0.994 34 V HN 0.952 nan 8.190 nan 0.000 0.431 35 H N 3.681 122.789 119.070 0.062 0.000 3.064 35 H HA 0.344 4.900 4.556 0.000 0.000 0.329 35 H C 1.378 176.769 175.328 0.105 0.000 1.020 35 H CA 1.937 58.029 56.048 0.074 0.000 1.402 35 H CB 0.700 30.499 29.762 0.062 0.000 1.379 35 H HN 1.017 nan 8.280 nan 0.000 0.594 36 G N 2.957 111.528 108.800 -0.382 0.000 2.220 36 G HA2 -0.354 3.606 3.960 0.000 0.000 0.269 36 G HA3 -0.354 3.606 3.960 0.000 0.000 0.269 36 G C 0.097 174.990 174.900 -0.012 0.000 0.977 36 G CA 0.625 45.610 45.100 -0.191 0.000 0.634 36 G HN 0.756 nan 8.290 nan 0.000 0.539 37 Y N 1.442 121.702 120.300 -0.066 0.000 2.304 37 Y HA 0.571 5.121 4.550 0.000 0.000 0.327 37 Y C 0.337 176.218 175.900 -0.032 0.000 1.209 37 Y CA -0.101 57.981 58.100 -0.030 0.000 1.299 37 Y CB 1.634 40.090 38.460 -0.006 0.000 1.249 37 Y HN 0.358 nan 8.280 nan 0.000 0.519 38 S N 4.222 119.383 115.700 -0.897 0.000 2.689 38 S HA 0.574 5.044 4.470 0.000 0.000 0.274 38 S C -0.138 173.926 174.600 -0.893 0.000 1.176 38 S CA -0.131 57.703 58.200 -0.611 0.000 1.014 38 S CB 0.154 63.171 63.200 -0.306 0.000 1.071 38 S HN 1.146 nan 8.310 nan 0.000 0.478 39 G N 1.983 110.438 108.800 -0.575 0.000 3.086 39 G HA2 0.619 4.579 3.960 0.000 0.000 0.159 39 G HA3 0.619 4.579 3.960 0.000 0.000 0.159 39 G C 0.005 174.838 174.900 -0.111 0.000 1.654 39 G CA 0.126 45.069 45.100 -0.261 0.000 1.078 39 G HN 0.853 nan 8.290 nan 0.000 0.558 40 T N -1.503 113.044 114.554 -0.012 0.000 2.792 40 T HA 0.406 4.756 4.350 0.000 0.000 0.303 40 T C -0.959 173.748 174.700 0.011 0.000 1.310 40 T CA -0.661 61.434 62.100 -0.010 0.000 1.007 40 T CB 1.457 70.323 68.868 -0.004 0.000 1.335 40 T HN 0.498 nan 8.240 nan 0.000 0.504 41 K N 2.164 122.567 120.400 0.005 0.000 2.504 41 K HA -0.045 4.275 4.320 0.000 0.000 0.278 41 K C 0.427 177.038 176.600 0.017 0.000 1.025 41 K CA 0.817 57.110 56.287 0.010 0.000 1.093 41 K CB -0.017 32.485 32.500 0.005 0.000 0.873 41 K HN 0.660 nan 8.250 nan 0.000 0.483 42 N N 0.858 119.570 118.700 0.020 0.000 2.961 42 N HA -0.242 4.498 4.740 0.000 0.000 0.223 42 N C -0.247 175.282 175.510 0.031 0.000 0.866 42 N CA 1.259 54.322 53.050 0.022 0.000 1.030 42 N CB -0.931 37.566 38.487 0.017 0.000 1.037 42 N HN 0.738 nan 8.380 nan 0.000 0.608 43 R N 2.053 122.579 120.500 0.044 0.000 2.401 43 R HA 0.251 4.591 4.340 0.000 0.000 0.299 43 R C 0.252 176.596 176.300 0.074 0.000 1.064 43 R CA -0.185 55.952 56.100 0.062 0.000 1.000 43 R CB 0.310 30.662 30.300 0.087 0.000 0.973 43 R HN 0.133 nan 8.270 nan 0.000 0.438 44 L N 7.417 128.671 121.223 0.052 0.000 2.360 44 L HA 0.277 4.617 4.340 0.000 0.000 0.276 44 L C -1.657 175.233 176.870 0.032 0.000 1.121 44 L CA -2.026 52.835 54.840 0.036 0.000 0.845 44 L CB 0.649 42.715 42.059 0.011 0.000 1.143 44 L HN 0.532 nan 8.230 nan 0.000 0.452 45 P HA 0.038 nan 4.420 nan 0.000 0.263 45 P C -1.038 176.108 177.300 -0.256 0.000 1.195 45 P CA -0.008 63.053 63.100 -0.065 0.000 0.762 45 P CB 0.374 32.095 31.700 0.034 0.000 0.799 46 K N 2.101 122.191 120.400 -0.516 0.000 2.156 46 K HA 0.854 5.174 4.320 0.000 0.000 0.254 46 K C -1.022 175.342 176.600 -0.394 0.000 0.950 46 K CA -1.124 54.950 56.287 -0.356 0.000 0.849 46 K CB 2.107 34.472 32.500 -0.225 0.000 1.100 46 K HN 0.371 nan 8.250 nan 0.000 0.434 47 A N 1.351 124.048 122.820 -0.205 0.000 2.498 47 A HA 0.857 5.177 4.320 0.000 0.000 0.298 47 A C -0.763 176.776 177.584 -0.075 0.000 1.075 47 A CA -0.391 51.563 52.037 -0.138 0.000 0.714 47 A CB 1.998 20.934 19.000 -0.105 0.000 1.299 47 A HN 0.938 nan 8.150 nan 0.000 0.407 48 G N -0.553 108.223 108.800 -0.041 0.000 2.749 48 G HA2 0.532 4.492 3.960 0.000 0.000 0.300 48 G HA3 0.532 4.492 3.960 0.000 0.000 0.300 48 G C -0.843 174.056 174.900 -0.002 0.000 1.352 48 G CA -0.912 44.178 45.100 -0.018 0.000 0.789 48 G HN 0.912 nan 8.290 nan 0.000 0.509 49 L N 1.018 122.243 121.223 0.003 0.000 2.706 49 L HA 0.188 4.528 4.340 0.000 0.000 0.282 49 L C 1.664 178.560 176.870 0.044 0.000 1.219 49 L CA 2.195 57.038 54.840 0.006 0.000 0.935 49 L CB 0.149 42.224 42.059 0.027 0.000 1.204 49 L HN 1.583 nan 8.230 nan 0.000 0.491 50 G N 2.569 111.412 108.800 0.072 0.000 2.234 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 50 G C 0.157 175.185 174.900 0.213 0.000 0.997 50 G CA -0.009 45.185 45.100 0.158 0.000 0.623 50 G HN 0.616 nan 8.290 nan 0.000 0.514 51 D N 0.759 121.232 120.400 0.122 0.000 2.339 51 D HA 0.453 5.093 4.640 0.000 0.000 0.245 51 D C 0.411 176.766 176.300 0.093 0.000 1.115 51 D CA 0.115 54.189 54.000 0.123 0.000 0.917 51 D CB 1.372 42.209 40.800 0.061 0.000 1.192 51 D HN 0.394 nan 8.370 nan 0.000 0.428 52 K N 1.742 122.211 120.400 0.115 0.000 2.183 52 K HA 0.510 4.830 4.320 0.000 0.000 0.274 52 K C -0.432 176.188 176.600 0.034 0.000 1.009 52 K CA -0.540 55.748 56.287 0.001 0.000 0.888 52 K CB 0.613 33.100 32.500 -0.022 0.000 1.078 52 K HN 0.484 nan 8.250 nan 0.000 0.459 53 I N -0.621 119.935 120.570 -0.023 0.000 2.934 53 I HA 0.448 4.618 4.170 0.000 0.000 0.306 53 I C -0.681 175.429 176.117 -0.012 0.000 1.110 53 I CA -0.883 60.418 61.300 0.001 0.000 1.019 53 I CB 2.356 40.342 38.000 -0.023 0.000 1.227 53 I HN 0.333 nan 8.210 nan 0.000 0.434 54 T N 3.280 117.840 114.554 0.010 0.000 2.882 54 T HA 0.671 5.021 4.350 0.000 0.000 0.287 54 T C -0.223 174.470 174.700 -0.011 0.000 0.992 54 T CA -0.306 61.795 62.100 0.002 0.000 1.076 54 T CB 1.708 70.589 68.868 0.022 0.000 0.961 54 T HN 0.447 nan 8.240 nan 0.000 0.490 55 V N 1.758 121.660 119.914 -0.019 0.000 3.159 55 V HA 0.778 4.898 4.120 0.000 0.000 0.308 55 V C -0.466 175.617 176.094 -0.019 0.000 1.190 55 V CA -1.039 61.247 62.300 -0.022 0.000 1.037 55 V CB 2.526 34.329 31.823 -0.034 0.000 1.060 55 V HN 0.983 nan 8.190 nan 0.000 0.437 56 S N 0.574 116.263 115.700 -0.017 0.000 2.542 56 S HA 0.753 5.223 4.470 0.000 0.000 0.293 56 S C -1.002 173.588 174.600 -0.017 0.000 1.089 56 S CA -0.663 57.528 58.200 -0.015 0.000 0.961 56 S CB 1.829 65.023 63.200 -0.010 0.000 1.062 56 S HN 0.574 nan 8.310 nan 0.000 0.483 57 V N 3.935 123.839 119.914 -0.016 0.000 2.389 57 V HA 0.242 4.362 4.120 0.000 0.000 0.264 57 V C 1.095 177.180 176.094 -0.014 0.000 1.049 57 V CA -0.154 62.135 62.300 -0.017 0.000 0.932 57 V CB 0.225 32.038 31.823 -0.017 0.000 1.011 57 V HN 1.127 nan 8.190 nan 0.000 0.475 58 T N 3.839 118.385 114.554 -0.014 0.000 3.009 58 T HA 0.113 4.463 4.350 0.000 0.000 0.258 58 T C 0.628 175.322 174.700 -0.010 0.000 1.063 58 T CA 0.916 63.009 62.100 -0.011 0.000 1.139 58 T CB 0.077 68.938 68.868 -0.011 0.000 0.890 58 T HN 0.518 nan 8.240 nan 0.000 0.471 59 K N 0.099 120.492 120.400 -0.012 0.000 2.468 59 K HA 0.597 4.917 4.320 0.000 0.000 0.252 59 K C -0.301 176.292 176.600 -0.012 0.000 0.932 59 K CA -0.643 55.638 56.287 -0.011 0.000 0.794 59 K CB 2.594 35.088 32.500 -0.010 0.000 1.241 59 K HN 0.258 nan 8.250 nan 0.000 0.428 60 G N 0.293 109.087 108.800 -0.010 0.000 2.368 60 G HA2 0.013 3.973 3.960 0.000 0.000 0.269 60 G HA3 0.013 3.973 3.960 0.000 0.000 0.269 60 G C -0.949 173.946 174.900 -0.009 0.000 1.291 60 G CA -0.663 44.431 45.100 -0.011 0.000 0.903 60 G HN 0.550 nan 8.290 nan 0.000 0.483 61 T N -0.088 114.460 114.554 -0.010 0.000 2.918 61 T HA 0.485 4.835 4.350 0.000 0.000 0.302 61 T C -1.199 173.496 174.700 -0.008 0.000 1.045 61 T CA -0.281 61.813 62.100 -0.009 0.000 1.114 61 T CB 1.601 70.463 68.868 -0.009 0.000 0.965 61 T HN 0.206 nan 8.240 nan 0.000 0.540 62 P HA -0.179 nan 4.420 nan 0.000 0.217 62 P C 1.650 178.946 177.300 -0.007 0.000 1.158 62 P CA 1.177 64.273 63.100 -0.007 0.000 0.887 62 P CB 0.076 31.773 31.700 -0.006 0.000 0.792 63 E N -1.503 118.692 120.200 -0.007 0.000 2.153 63 E HA -0.130 4.220 4.350 0.000 0.000 0.194 63 E C 1.877 178.472 176.600 -0.009 0.000 0.988 63 E CA 1.128 57.523 56.400 -0.008 0.000 0.811 63 E CB -0.515 29.181 29.700 -0.008 0.000 0.746 63 E HN 0.287 nan 8.360 nan 0.000 0.466 64 M N 0.122 119.716 119.600 -0.011 0.000 2.248 64 M HA 0.024 4.504 4.480 0.000 0.000 0.265 64 M C 0.965 177.258 176.300 -0.012 0.000 1.079 64 M CA 0.473 55.766 55.300 -0.013 0.000 1.150 64 M CB -0.548 32.044 32.600 -0.015 0.000 1.366 64 M HN -0.112 nan 8.290 nan 0.000 0.433 65 R N 0.860 121.353 120.500 -0.011 0.000 2.619 65 R HA -0.099 4.241 4.340 0.000 0.000 0.268 65 R C 0.575 176.869 176.300 -0.009 0.000 0.990 65 R CA 0.573 56.667 56.100 -0.010 0.000 1.092 65 R CB 0.212 30.507 30.300 -0.008 0.000 0.935 65 R HN 0.311 nan 8.270 nan 0.000 0.415 66 R N -0.252 120.243 120.500 -0.009 0.000 3.977 66 R HA -0.262 4.078 4.340 0.000 0.000 0.428 66 R C -0.350 175.945 176.300 -0.009 0.000 1.079 66 R CA 1.332 57.427 56.100 -0.008 0.000 1.269 66 R CB -0.996 29.300 30.300 -0.006 0.000 1.856 66 R HN 0.690 nan 8.270 nan 0.000 0.551 67 Q N 1.000 120.794 119.800 -0.010 0.000 2.352 67 Q HA 0.284 4.624 4.340 0.000 0.000 0.260 67 Q C -0.332 175.661 176.000 -0.012 0.000 0.976 67 Q CA 0.044 55.840 55.803 -0.011 0.000 0.881 67 Q CB 1.456 30.186 28.738 -0.013 0.000 1.235 67 Q HN -0.057 nan 8.270 nan 0.000 0.419 68 V N 5.611 125.519 119.914 -0.011 0.000 2.348 68 V HA 0.362 4.482 4.120 0.000 0.000 0.270 68 V C -0.050 176.035 176.094 -0.014 0.000 1.037 68 V CA -0.128 62.166 62.300 -0.010 0.000 0.872 68 V CB 0.367 32.187 31.823 -0.005 0.000 1.002 68 V HN 0.574 nan 8.190 nan 0.000 0.464 69 L N 3.534 124.745 121.223 -0.020 0.000 2.277 69 L HA 0.660 5.000 4.340 0.000 0.000 0.254 69 L C -0.110 176.739 176.870 -0.036 0.000 1.044 69 L CA -0.902 53.921 54.840 -0.028 0.000 0.842 69 L CB 2.251 44.289 42.059 -0.035 0.000 1.422 69 L HN 0.426 nan 8.230 nan 0.000 0.422 70 E N 0.164 120.334 120.200 -0.050 0.000 2.242 70 E HA 0.726 5.076 4.350 0.000 0.000 0.275 70 E C -0.869 175.672 176.600 -0.099 0.000 1.002 70 E CA -0.485 55.873 56.400 -0.070 0.000 0.841 70 E CB 2.130 31.779 29.700 -0.086 0.000 1.109 70 E HN 0.616 nan 8.360 nan 0.000 0.394 71 A N 1.650 124.397 122.820 -0.121 0.000 2.567 71 A HA 0.690 5.010 4.320 0.000 0.000 0.289 71 A C -1.502 175.954 177.584 -0.213 0.000 1.177 71 A CA -0.574 51.372 52.037 -0.152 0.000 0.694 71 A CB 1.657 20.592 19.000 -0.109 0.000 1.292 71 A HN 0.327 nan 8.150 nan 0.000 0.425 72 V N 0.565 120.331 119.914 -0.247 0.000 2.577 72 V HA 0.402 4.522 4.120 0.000 0.000 0.303 72 V C -0.556 175.433 176.094 -0.175 0.000 1.042 72 V CA -0.579 61.537 62.300 -0.306 0.000 0.872 72 V CB 1.818 33.268 31.823 -0.621 0.000 0.998 72 V HN 0.747 nan 8.190 nan 0.000 0.423 73 V N 5.989 125.840 119.914 -0.106 0.000 2.470 73 V HA 0.140 4.260 4.120 0.000 0.000 0.276 73 V C 0.855 176.894 176.094 -0.092 0.000 1.040 73 V CA 0.293 62.541 62.300 -0.087 0.000 1.008 73 V CB 1.169 32.957 31.823 -0.058 0.000 0.990 73 V HN 0.721 nan 8.190 nan 0.000 0.477 74 V N 5.096 124.923 119.914 -0.144 0.000 3.379 74 V HA 0.262 4.382 4.120 0.000 0.000 0.249 74 V C 0.814 176.663 176.094 -0.408 0.000 1.184 74 V CA 0.755 62.939 62.300 -0.193 0.000 1.106 74 V CB 0.072 31.800 31.823 -0.158 0.000 0.826 74 V HN 0.838 nan 8.190 nan 0.000 0.465 75 R N 0.506 120.746 120.500 -0.433 0.000 2.740 75 R HA 0.685 5.025 4.340 0.000 0.000 0.273 75 R C -1.354 174.758 176.300 -0.313 0.000 0.998 75 R CA -0.559 55.097 56.100 -0.739 0.000 0.900 75 R CB 2.311 32.214 30.300 -0.662 0.000 1.223 75 R HN 0.402 nan 8.270 nan 0.000 0.466 76 Q N 0.474 120.187 119.800 -0.146 0.000 2.472 76 Q HA 0.408 4.748 4.340 0.000 0.000 0.281 76 Q C -0.487 175.615 176.000 0.170 0.000 0.997 76 Q CA -1.028 54.794 55.803 0.031 0.000 0.828 76 Q CB 1.978 30.727 28.738 0.019 0.000 1.443 76 Q HN 0.491 nan 8.270 nan 0.000 0.390 77 R N 0.267 120.831 120.500 0.108 0.000 2.119 77 R HA 0.061 4.401 4.340 0.000 0.000 0.222 77 R C 0.161 176.512 176.300 0.085 0.000 1.088 77 R CA 0.481 56.644 56.100 0.105 0.000 0.984 77 R CB 0.020 30.357 30.300 0.062 0.000 0.884 77 R HN 0.410 nan 8.270 nan 0.000 0.447 78 K N 2.250 122.691 120.400 0.068 0.000 2.368 78 K HA 0.095 4.415 4.320 0.000 0.000 0.282 78 K C -2.433 174.209 176.600 0.071 0.000 1.035 78 K CA -2.007 54.312 56.287 0.052 0.000 0.973 78 K CB 0.623 33.145 32.500 0.036 0.000 0.957 78 K HN -0.225 nan 8.250 nan 0.000 0.474 79 P HA 0.078 nan 4.420 nan 0.000 0.270 79 P C -0.698 176.635 177.300 0.056 0.000 1.227 79 P CA -0.025 63.103 63.100 0.047 0.000 0.788 79 P CB 0.346 32.058 31.700 0.021 0.000 0.926 80 I N -2.715 117.889 120.570 0.057 0.000 2.969 80 I HA 0.690 4.860 4.170 0.000 0.000 0.307 80 I C -0.765 175.375 176.117 0.037 0.000 1.149 80 I CA -1.516 59.819 61.300 0.057 0.000 1.008 80 I CB 2.871 40.923 38.000 0.087 0.000 1.232 80 I HN 0.094 nan 8.210 nan 0.000 0.435 81 R N 3.187 123.706 120.500 0.032 0.000 2.445 81 R HA 0.581 4.921 4.340 0.000 0.000 0.308 81 R C -0.903 175.410 176.300 0.022 0.000 0.961 81 R CA -0.651 55.462 56.100 0.021 0.000 0.862 81 R CB 1.546 31.856 30.300 0.017 0.000 1.144 81 R HN 0.763 nan 8.270 nan 0.000 0.447 82 R N 3.988 124.497 120.500 0.016 0.000 2.573 82 R HA 0.247 4.587 4.340 0.000 0.000 0.272 82 R C -1.738 174.569 176.300 0.010 0.000 1.009 82 R CA -2.006 54.104 56.100 0.016 0.000 1.059 82 R CB 1.035 31.342 30.300 0.013 0.000 1.112 82 R HN 0.472 nan 8.270 nan 0.000 0.517 83 P HA -0.254 nan 4.420 nan 0.000 0.218 83 P C 0.399 177.702 177.300 0.005 0.000 1.150 83 P CA 1.515 64.620 63.100 0.007 0.000 0.841 83 P CB 0.098 31.802 31.700 0.006 0.000 0.784 84 D N -2.217 118.185 120.400 0.003 0.000 2.319 84 D HA 0.040 4.680 4.640 0.000 0.000 0.230 84 D C 1.413 177.713 176.300 0.000 0.000 1.094 84 D CA 0.684 54.685 54.000 0.001 0.000 0.856 84 D CB -0.566 40.234 40.800 -0.000 0.000 0.915 84 D HN 0.261 nan 8.370 nan 0.000 0.517 85 G N 0.163 108.964 108.800 0.002 0.000 2.268 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.240 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.240 85 G C 0.575 175.474 174.900 -0.001 0.000 1.010 85 G CA 0.353 45.454 45.100 0.001 0.000 0.618 85 G HN 0.473 nan 8.290 nan 0.000 0.516 86 T N 3.555 118.107 114.554 -0.004 0.000 2.940 86 T HA 0.487 4.837 4.350 0.000 0.000 0.309 86 T C 0.618 175.313 174.700 -0.009 0.000 1.056 86 T CA 0.051 62.146 62.100 -0.009 0.000 1.137 86 T CB 0.934 69.793 68.868 -0.014 0.000 0.976 86 T HN 0.353 nan 8.240 nan 0.000 0.547 87 R N 1.625 122.117 120.500 -0.014 0.000 2.486 87 R HA 0.651 4.991 4.340 0.000 0.000 0.286 87 R C -0.831 175.449 176.300 -0.034 0.000 0.999 87 R CA -0.695 55.398 56.100 -0.012 0.000 0.993 87 R CB 1.238 31.533 30.300 -0.009 0.000 1.084 87 R HN 0.389 nan 8.270 nan 0.000 0.487 88 V N 2.860 122.754 119.914 -0.033 0.000 2.588 88 V HA 0.474 4.594 4.120 0.000 0.000 0.304 88 V C -0.322 175.712 176.094 -0.100 0.000 1.042 88 V CA -0.853 61.388 62.300 -0.099 0.000 0.877 88 V CB 2.077 33.845 31.823 -0.091 0.000 0.996 88 V HN 0.754 nan 8.190 nan 0.000 0.425 89 K N 3.157 123.429 120.400 -0.215 0.000 2.502 89 K HA 0.767 5.087 4.320 0.000 0.000 0.257 89 K C -1.698 174.722 176.600 -0.301 0.000 0.938 89 K CA -0.724 55.495 56.287 -0.114 0.000 0.819 89 K CB 2.290 34.778 32.500 -0.020 0.000 1.333 89 K HN 0.278 nan 8.250 nan 0.000 0.434 90 F N 0.630 120.581 119.950 0.003 0.000 2.461 90 F HA 0.278 4.805 4.527 -0.000 0.000 0.332 90 F C 1.841 177.642 175.800 0.001 0.000 1.073 90 F CA -0.904 57.098 58.000 0.002 0.000 1.017 90 F CB 0.996 39.997 39.000 0.003 0.000 1.301 90 F HN 0.753 nan 8.300 nan 0.000 0.492 91 E N 0.265 120.584 120.200 0.198 0.000 2.274 91 E HA -0.098 4.252 4.350 0.000 0.000 0.194 91 E C -0.436 176.220 176.600 0.093 0.000 0.996 91 E CA 0.975 57.438 56.400 0.105 0.000 0.840 91 E CB -0.084 29.664 29.700 0.081 0.000 0.772 91 E HN 0.774 nan 8.360 nan 0.000 0.491 92 D N -1.347 119.122 120.400 0.116 0.000 2.825 92 D HA 0.157 4.797 4.640 0.000 0.000 0.327 92 D C -0.725 175.598 176.300 0.038 0.000 1.277 92 D CA -0.730 53.306 54.000 0.060 0.000 0.950 92 D CB -0.029 40.791 40.800 0.034 0.000 1.438 92 D HN -0.204 nan 8.370 nan 0.000 0.526 93 N N -0.678 118.023 118.700 0.001 0.000 2.372 93 N HA 0.701 5.441 4.740 0.000 0.000 0.291 93 N C -1.032 174.446 175.510 -0.053 0.000 1.024 93 N CA -0.417 52.614 53.050 -0.032 0.000 0.873 93 N CB 1.885 40.358 38.487 -0.022 0.000 1.206 93 N HN 0.683 nan 8.380 nan 0.000 0.486 94 A N 0.523 123.289 122.820 -0.091 0.000 2.594 94 A HA 0.864 5.184 4.320 0.000 0.000 0.295 94 A C -1.499 176.021 177.584 -0.106 0.000 1.071 94 A CA -0.613 51.371 52.037 -0.089 0.000 0.685 94 A CB 1.526 20.473 19.000 -0.090 0.000 1.285 94 A HN 0.692 nan 8.150 nan 0.000 0.405 95 A N 0.185 122.951 122.820 -0.090 0.000 2.527 95 A HA 0.837 5.157 4.320 0.000 0.000 0.293 95 A C -1.331 176.195 177.584 -0.096 0.000 1.117 95 A CA -0.576 51.401 52.037 -0.100 0.000 0.723 95 A CB 1.544 20.489 19.000 -0.092 0.000 1.313 95 A HN 1.557 nan 8.150 nan 0.000 0.411 96 V N 1.917 121.762 119.914 -0.116 0.000 2.487 96 V HA 0.319 4.439 4.120 0.000 0.000 0.298 96 V C -0.063 175.957 176.094 -0.122 0.000 1.028 96 V CA -0.312 61.923 62.300 -0.108 0.000 0.860 96 V CB 1.392 33.149 31.823 -0.110 0.000 0.991 96 V HN 0.751 nan 8.190 nan 0.000 0.427 97 I N 4.659 125.173 120.570 -0.094 0.000 2.710 97 I HA 0.169 4.339 4.170 0.000 0.000 0.286 97 I C -0.046 176.007 176.117 -0.107 0.000 1.181 97 I CA 0.646 61.891 61.300 -0.093 0.000 1.430 97 I CB 0.882 38.843 38.000 -0.065 0.000 1.367 97 I HN 0.300 nan 8.210 nan 0.000 0.577 98 V N 5.307 125.148 119.914 -0.121 0.000 3.007 98 V HA 0.274 4.394 4.120 0.000 0.000 0.311 98 V C -0.680 175.356 176.094 -0.097 0.000 1.120 98 V CA -0.633 61.590 62.300 -0.129 0.000 0.980 98 V CB 2.484 34.178 31.823 -0.215 0.000 1.033 98 V HN 0.923 nan 8.190 nan 0.000 0.429 99 D N 1.276 121.631 120.400 -0.074 0.000 2.539 99 D HA 0.198 4.838 4.640 0.000 0.000 0.276 99 D C 0.872 177.141 176.300 -0.052 0.000 1.206 99 D CA -0.297 53.671 54.000 -0.053 0.000 1.081 99 D CB 0.471 41.250 40.800 -0.035 0.000 1.142 99 D HN 0.493 nan 8.370 nan 0.000 0.595 100 E N -1.202 118.977 120.200 -0.035 0.000 2.267 100 E HA -0.146 4.204 4.350 0.000 0.000 0.197 100 E C 0.518 177.105 176.600 -0.021 0.000 0.998 100 E CA 0.737 57.121 56.400 -0.028 0.000 0.830 100 E CB -0.011 29.681 29.700 -0.014 0.000 0.751 100 E HN 0.333 nan 8.360 nan 0.000 0.491 101 N N 0.274 118.965 118.700 -0.016 0.000 2.236 101 N HA -0.002 4.739 4.740 0.000 0.000 0.196 101 N C -0.486 175.031 175.510 0.012 0.000 1.114 101 N CA 0.252 53.303 53.050 0.001 0.000 0.859 101 N CB 0.780 39.269 38.487 0.004 0.000 0.982 101 N HN 0.156 nan 8.380 nan 0.000 0.493 102 E N 0.030 120.220 120.200 -0.017 0.000 3.547 102 E HA -0.125 4.225 4.350 0.000 0.000 0.309 102 E C -1.138 175.447 176.600 -0.024 0.000 0.855 102 E CA 0.495 56.877 56.400 -0.029 0.000 1.122 102 E CB -1.216 28.546 29.700 0.104 0.000 1.569 102 E HN 0.329 nan 8.360 nan 0.000 0.429 103 D N 1.668 122.054 120.400 -0.023 0.000 2.210 103 D HA 0.190 4.830 4.640 0.000 0.000 0.249 103 D C -2.098 174.177 176.300 -0.042 0.000 1.078 103 D CA -1.580 52.410 54.000 -0.017 0.000 0.875 103 D CB 1.018 41.814 40.800 -0.006 0.000 1.175 103 D HN -0.079 nan 8.370 nan 0.000 0.440 104 P HA -0.006 nan 4.420 nan 0.000 0.264 104 P C 0.630 177.906 177.300 -0.040 0.000 1.193 104 P CA -0.038 63.031 63.100 -0.052 0.000 0.763 104 P CB 1.166 32.841 31.700 -0.041 0.000 0.810 105 R N 3.048 123.520 120.500 -0.046 0.000 2.115 105 R HA -0.031 4.309 4.340 0.000 0.000 0.230 105 R C 1.273 177.556 176.300 -0.028 0.000 1.111 105 R CA 1.270 57.348 56.100 -0.035 0.000 0.976 105 R CB -0.464 29.813 30.300 -0.038 0.000 0.870 105 R HN 0.631 nan 8.270 nan 0.000 0.445 106 G N -1.441 107.341 108.800 -0.031 0.000 2.588 106 G HA2 0.098 4.058 3.960 0.000 0.000 0.278 106 G HA3 0.098 4.058 3.960 0.000 0.000 0.278 106 G C 0.138 175.027 174.900 -0.019 0.000 1.307 106 G CA -0.271 44.815 45.100 -0.024 0.000 1.016 106 G HN 0.146 nan 8.290 nan 0.000 0.503 107 T N -0.385 114.160 114.554 -0.015 0.000 3.000 107 T HA 0.231 4.581 4.350 0.000 0.000 0.248 107 T C 0.443 175.138 174.700 -0.009 0.000 1.034 107 T CA 0.616 62.709 62.100 -0.010 0.000 1.060 107 T CB 0.037 68.900 68.868 -0.008 0.000 0.983 107 T HN 0.554 nan 8.240 nan 0.000 0.482 108 E N 0.445 120.639 120.200 -0.011 0.000 2.367 108 E HA 0.549 4.899 4.350 0.000 0.000 0.273 108 E C -1.385 175.208 176.600 -0.012 0.000 0.903 108 E CA -0.624 55.771 56.400 -0.008 0.000 0.764 108 E CB 2.460 32.157 29.700 -0.006 0.000 1.252 108 E HN 0.100 nan 8.360 nan 0.000 0.446 109 L N 1.633 122.850 121.223 -0.010 0.000 2.331 109 L HA 0.515 4.855 4.340 0.000 0.000 0.275 109 L C -0.300 176.565 176.870 -0.009 0.000 1.022 109 L CA -0.876 53.956 54.840 -0.014 0.000 0.812 109 L CB 1.235 43.286 42.059 -0.013 0.000 1.257 109 L HN 0.325 nan 8.230 nan 0.000 0.435 110 K N 1.581 121.974 120.400 -0.012 0.000 2.358 110 K HA 0.678 4.998 4.320 0.000 0.000 0.260 110 K C -0.025 176.575 176.600 -0.001 0.000 0.956 110 K CA -0.431 55.853 56.287 -0.005 0.000 0.834 110 K CB 1.929 34.424 32.500 -0.007 0.000 1.102 110 K HN 0.824 nan 8.250 nan 0.000 0.431 111 G N 3.422 112.229 108.800 0.012 0.000 2.757 111 G HA2 -0.163 3.797 3.960 0.000 0.000 0.638 111 G HA3 -0.163 3.797 3.960 0.000 0.000 0.638 111 G C -2.891 172.032 174.900 0.038 0.000 1.344 111 G CA -1.151 43.965 45.100 0.028 0.000 0.855 111 G HN 0.435 nan 8.290 nan 0.000 0.537 112 P HA 0.661 nan 4.420 nan 0.000 0.276 112 P C -0.162 177.185 177.300 0.077 0.000 1.252 112 P CA -0.329 62.839 63.100 0.112 0.000 0.802 112 P CB 1.114 32.931 31.700 0.194 0.000 1.035 113 I N -0.128 120.493 120.570 0.084 0.000 2.785 113 I HA 0.459 4.629 4.170 0.000 0.000 0.302 113 I C 0.207 176.392 176.117 0.114 0.000 1.069 113 I CA -1.428 59.876 61.300 0.006 0.000 1.045 113 I CB 2.218 40.221 38.000 0.006 0.000 1.236 113 I HN 0.327 nan 8.210 nan 0.000 0.429 114 A N 3.782 126.642 122.820 0.066 0.000 2.401 114 A HA 0.297 4.617 4.320 0.000 0.000 0.259 114 A C 1.313 178.970 177.584 0.122 0.000 1.103 114 A CA -0.406 51.763 52.037 0.220 0.000 0.789 114 A CB 0.328 19.454 19.000 0.210 0.000 1.035 114 A HN 0.961 nan 8.150 nan 0.000 0.491 115 R N 1.438 122.008 120.500 0.116 0.000 2.117 115 R HA -0.214 4.126 4.340 0.000 0.000 0.243 115 R C 0.795 177.127 176.300 0.053 0.000 1.143 115 R CA 2.124 58.267 56.100 0.071 0.000 0.968 115 R CB -0.430 29.904 30.300 0.056 0.000 0.863 115 R HN 0.689 nan 8.270 nan 0.000 0.444 116 E N 0.965 121.201 120.200 0.060 0.000 2.160 116 E HA -0.122 4.228 4.350 0.000 0.000 0.195 116 E C 2.007 178.623 176.600 0.027 0.000 0.991 116 E CA 1.590 58.012 56.400 0.037 0.000 0.810 116 E CB -0.084 29.644 29.700 0.047 0.000 0.742 116 E HN 0.227 nan 8.360 nan 0.000 0.466 117 V N 0.607 120.557 119.914 0.060 0.000 2.667 117 V HA -0.182 3.938 4.120 0.000 0.000 0.252 117 V C 2.152 178.307 176.094 0.102 0.000 1.065 117 V CA 1.431 63.796 62.300 0.108 0.000 1.083 117 V CB -0.795 31.102 31.823 0.123 0.000 0.692 117 V HN 0.329 nan 8.190 nan 0.000 0.468 118 A N -0.554 122.304 122.820 0.063 0.000 1.858 118 A HA -0.290 4.030 4.320 0.000 0.000 0.216 118 A C 2.207 179.793 177.584 0.003 0.000 1.190 118 A CA 2.019 54.086 52.037 0.049 0.000 0.617 118 A CB -0.553 18.470 19.000 0.039 0.000 0.827 118 A HN 0.554 nan 8.150 nan 0.000 0.443 119 Q N -0.855 118.930 119.800 -0.025 0.000 2.012 119 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 119 Q C 2.487 178.401 176.000 -0.142 0.000 1.009 119 Q CA 2.220 57.985 55.803 -0.063 0.000 0.866 119 Q CB -0.247 28.454 28.738 -0.062 0.000 0.945 119 Q HN 0.615 nan 8.270 nan 0.000 0.414 120 R N -0.639 119.705 120.500 -0.260 0.000 2.080 120 R HA -0.116 4.224 4.340 0.000 0.000 0.236 120 R C 0.330 176.191 176.300 -0.732 0.000 1.137 120 R CA 1.100 56.840 56.100 -0.600 0.000 0.943 120 R CB -0.070 29.650 30.300 -0.967 0.000 0.846 120 R HN 0.131 nan 8.270 nan 0.000 0.431 121 F N -0.492 119.451 119.950 -0.010 0.000 2.366 121 F HA 0.298 4.825 4.527 -0.000 0.000 0.357 121 F C 1.322 177.115 175.800 -0.012 0.000 1.107 121 F CA -0.738 57.253 58.000 -0.015 0.000 1.208 121 F CB 1.206 40.192 39.000 -0.023 0.000 1.464 121 F HN 0.048 nan 8.300 nan 0.000 0.501 122 G N 0.994 109.842 108.800 0.080 0.000 2.491 122 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 122 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 122 G C 1.819 176.758 174.900 0.066 0.000 1.180 122 G CA 1.302 46.435 45.100 0.054 0.000 0.774 122 G HN 0.565 nan 8.290 nan 0.000 0.562 123 S N 0.117 115.861 115.700 0.073 0.000 2.400 123 S HA -0.087 4.383 4.470 0.000 0.000 0.232 123 S C 2.248 176.878 174.600 0.051 0.000 1.025 123 S CA 1.387 59.619 58.200 0.052 0.000 0.993 123 S CB -0.418 62.809 63.200 0.046 0.000 0.808 123 S HN 0.117 nan 8.310 nan 0.000 0.478 124 V N 2.353 122.316 119.914 0.083 0.000 2.358 124 V HA -0.090 4.030 4.120 0.000 0.000 0.246 124 V C 3.120 179.243 176.094 0.049 0.000 1.047 124 V CA 1.619 63.951 62.300 0.053 0.000 1.035 124 V CB -1.408 30.459 31.823 0.073 0.000 0.658 124 V HN 0.667 nan 8.190 nan 0.000 0.452 125 A N 0.590 123.452 122.820 0.069 0.000 1.902 125 A HA -0.173 4.147 4.320 0.000 0.000 0.217 125 A C 2.193 179.796 177.584 0.033 0.000 1.181 125 A CA 1.859 53.926 52.037 0.049 0.000 0.623 125 A CB -0.769 18.261 19.000 0.050 0.000 0.818 125 A HN 0.708 nan 8.150 nan 0.000 0.443 126 S N -1.069 114.649 115.700 0.030 0.000 3.009 126 S HA 0.467 4.937 4.470 0.000 0.000 0.243 126 S C 0.727 175.336 174.600 0.016 0.000 1.012 126 S CA 0.604 58.817 58.200 0.021 0.000 1.113 126 S CB -0.233 62.978 63.200 0.019 0.000 0.827 126 S HN 1.100 nan 8.310 nan 0.000 0.495 127 A N -0.407 122.422 122.820 0.015 0.000 2.644 127 A HA 0.751 5.071 4.320 0.000 0.000 0.193 127 A C 0.825 178.414 177.584 0.008 0.000 1.464 127 A CA 0.230 52.272 52.037 0.008 0.000 1.095 127 A CB -0.257 18.744 19.000 0.002 0.000 1.405 127 A HN 0.873 nan 8.150 nan 0.000 0.558 128 A N 0.234 123.063 122.820 0.014 0.000 2.425 128 A HA 0.511 4.831 4.320 0.000 0.000 0.249 128 A C 1.105 178.699 177.584 0.017 0.000 1.084 128 A CA 0.838 52.885 52.037 0.016 0.000 0.781 128 A CB 0.139 19.153 19.000 0.024 0.000 1.019 128 A HN 0.229 nan 8.150 nan 0.000 0.490 129 T N 1.841 116.405 114.554 0.018 0.000 2.983 129 T HA 0.185 4.535 4.350 0.000 0.000 0.250 129 T C 0.556 175.270 174.700 0.024 0.000 1.037 129 T CA 1.067 63.178 62.100 0.018 0.000 1.142 129 T CB -0.130 68.748 68.868 0.016 0.000 0.876 129 T HN 0.640 nan 8.240 nan 0.000 0.455 130 M N 1.107 120.726 119.600 0.032 0.000 2.326 130 M HA 0.520 5.000 4.480 0.000 0.000 0.306 130 M C -1.464 174.870 176.300 0.057 0.000 1.054 130 M CA -0.400 54.926 55.300 0.042 0.000 0.922 130 M CB 2.928 35.557 32.600 0.048 0.000 1.632 130 M HN -0.021 nan 8.290 nan 0.000 0.436 131 I N 3.440 124.045 120.570 0.058 0.000 2.439 131 I HA 0.507 4.677 4.170 0.000 0.000 0.283 131 I C -0.642 175.521 176.117 0.078 0.000 1.023 131 I CA -0.763 60.580 61.300 0.071 0.000 1.100 131 I CB 1.582 39.614 38.000 0.053 0.000 1.238 131 I HN 0.415 nan 8.210 nan 0.000 0.445 132 V N 0.000 119.985 119.914 0.118 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.354 62.300 0.091 0.000 1.235 132 V CB 0.000 31.869 31.823 0.077 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556