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 1vq6_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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N 1.014 121.195 120.200 -0.032 0.000 2.301 2 E HA 0.602 4.952 4.350 -0.000 0.000 0.275 2 E C -0.481 176.118 176.600 -0.002 0.000 1.030 2 E CA -0.262 56.124 56.400 -0.024 0.000 0.852 2 E CB 1.654 31.326 29.700 -0.047 0.000 1.060 2 E HN 0.577 nan 8.360 nan 0.000 0.401 3 A N 3.930 126.755 122.820 0.007 0.000 2.586 3 A HA -0.077 4.243 4.320 -0.000 0.000 0.231 3 A C 0.847 178.447 177.584 0.026 0.000 1.055 3 A CA 0.305 52.353 52.037 0.019 0.000 0.756 3 A CB 0.233 19.243 19.000 0.017 0.000 0.988 3 A HN 0.848 nan 8.150 nan 0.000 0.509 4 L N 1.637 122.884 121.223 0.040 0.000 2.375 4 L HA 0.177 4.517 4.340 -0.000 0.000 0.215 4 L C 1.796 178.693 176.870 0.045 0.000 1.108 4 L CA 0.987 55.858 54.840 0.052 0.000 0.830 4 L CB -0.260 41.837 42.059 0.064 0.000 0.959 4 L HN 1.244 nan 8.230 nan 0.000 0.457 5 G N 0.749 109.571 108.800 0.036 0.000 2.182 5 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.248 5 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.248 5 G C 0.061 174.982 174.900 0.035 0.000 1.042 5 G CA 0.241 45.360 45.100 0.031 0.000 0.775 5 G HN 0.666 nan 8.290 nan 0.000 0.501 6 A N -0.769 122.074 122.820 0.039 0.000 2.573 6 A HA 0.588 4.908 4.320 -0.000 0.000 0.299 6 A C -1.046 176.563 177.584 0.040 0.000 1.060 6 A CA -0.448 51.613 52.037 0.041 0.000 0.736 6 A CB 0.976 20.007 19.000 0.052 0.000 1.280 6 A HN 0.155 nan 8.150 nan 0.000 0.401 7 D N 1.047 121.468 120.400 0.036 0.000 2.264 7 D HA 0.509 5.149 4.640 -0.000 0.000 0.250 7 D C -0.146 176.176 176.300 0.036 0.000 1.113 7 D CA 0.340 54.360 54.000 0.033 0.000 0.871 7 D CB 1.632 42.449 40.800 0.027 0.000 1.167 7 D HN 0.301 nan 8.370 nan 0.000 0.447 8 V N 1.874 121.808 119.914 0.034 0.000 2.628 8 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 8 V C 0.336 176.443 176.094 0.021 0.000 1.045 8 V CA -0.719 61.599 62.300 0.031 0.000 0.905 8 V CB 2.201 34.041 31.823 0.028 0.000 0.997 8 V HN 0.473 nan 8.190 nan 0.000 0.436 9 T N 3.436 118.001 114.554 0.018 0.000 2.947 9 T HA 0.289 4.639 4.350 -0.000 0.000 0.337 9 T C -0.173 174.526 174.700 -0.002 0.000 1.139 9 T CA -0.344 61.762 62.100 0.010 0.000 0.992 9 T CB 0.567 69.443 68.868 0.014 0.000 1.043 9 T HN 0.691 nan 8.240 nan 0.000 0.498 10 Q N 1.473 121.262 119.800 -0.020 0.000 2.398 10 Q HA 0.195 4.535 4.340 -0.000 0.000 0.329 10 Q C 1.355 177.335 176.000 -0.033 0.000 1.079 10 Q CA 0.559 56.336 55.803 -0.044 0.000 1.041 10 Q CB 0.219 28.905 28.738 -0.087 0.000 1.084 10 Q HN 0.823 nan 8.270 nan 0.000 0.386 11 G N 2.837 111.618 108.800 -0.031 0.000 3.159 11 G HA2 0.281 4.241 3.960 -0.000 0.000 0.232 11 G HA3 0.281 4.241 3.960 -0.000 0.000 0.232 11 G C -0.128 174.753 174.900 -0.031 0.000 1.116 11 G CA -0.138 44.950 45.100 -0.020 0.000 0.767 11 G HN 0.396 nan 8.290 nan 0.000 0.547 12 L N -0.205 120.988 121.223 -0.050 0.000 2.301 12 L HA 0.685 5.025 4.340 -0.000 0.000 0.264 12 L C -0.476 176.355 176.870 -0.065 0.000 1.016 12 L CA -0.928 53.880 54.840 -0.053 0.000 0.821 12 L CB 2.273 44.296 42.059 -0.060 0.000 1.346 12 L HN -0.015 nan 8.230 nan 0.000 0.429 13 E N 0.157 120.326 120.200 -0.051 0.000 2.410 13 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 13 E C -1.335 175.244 176.600 -0.036 0.000 0.937 13 E CA -1.071 55.300 56.400 -0.048 0.000 0.793 13 E CB 2.964 32.647 29.700 -0.027 0.000 1.314 13 E HN 0.336 nan 8.360 nan 0.000 0.447 14 K N 0.153 120.538 120.400 -0.024 0.000 2.484 14 K HA 0.086 4.406 4.320 -0.000 0.000 0.280 14 K C 0.650 177.246 176.600 -0.007 0.000 1.013 14 K CA 1.412 57.694 56.287 -0.008 0.000 1.029 14 K CB 0.052 32.559 32.500 0.011 0.000 0.902 14 K HN 0.748 nan 8.250 nan 0.000 0.481 15 G N 2.227 111.022 108.800 -0.007 0.000 2.213 15 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 15 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 15 G C -0.139 174.755 174.900 -0.011 0.000 0.991 15 G CA 0.215 45.311 45.100 -0.006 0.000 0.629 15 G HN 0.656 nan 8.290 nan 0.000 0.517 16 S N 0.623 116.313 115.700 -0.016 0.000 2.579 16 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 16 S C 0.363 174.951 174.600 -0.020 0.000 1.345 16 S CA -0.078 58.111 58.200 -0.019 0.000 1.031 16 S CB 1.289 64.474 63.200 -0.025 0.000 0.892 16 S HN 0.456 nan 8.310 nan 0.000 0.529 17 L N 3.574 124.786 121.223 -0.018 0.000 2.277 17 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 17 L C 0.033 176.890 176.870 -0.023 0.000 1.028 17 L CA -0.417 54.411 54.840 -0.019 0.000 0.835 17 L CB 0.202 42.253 42.059 -0.014 0.000 1.215 17 L HN 0.638 nan 8.230 nan 0.000 0.425 18 I N -1.079 119.473 120.570 -0.030 0.000 3.100 18 I HA 0.634 4.804 4.170 -0.000 0.000 0.312 18 I C 0.030 176.125 176.117 -0.037 0.000 1.063 18 I CA -0.649 60.629 61.300 -0.037 0.000 1.031 18 I CB 2.037 40.006 38.000 -0.051 0.000 1.243 18 I HN 0.235 nan 8.210 nan 0.000 0.483 19 T N 1.526 116.055 114.554 -0.041 0.000 2.909 19 T HA 0.178 4.528 4.350 -0.000 0.000 0.289 19 T C -0.464 174.206 174.700 -0.050 0.000 1.005 19 T CA -0.256 61.821 62.100 -0.039 0.000 1.084 19 T CB 0.967 69.815 68.868 -0.034 0.000 0.975 19 T HN 0.659 nan 8.240 nan 0.000 0.509 20 C N 3.821 123.096 119.300 -0.042 0.000 2.200 20 C HA 0.633 5.093 4.460 -0.000 0.000 0.328 20 C C 1.098 176.062 174.990 -0.044 0.000 1.148 20 C CA -0.880 58.111 59.018 -0.046 0.000 1.624 20 C CB -2.060 25.659 27.740 -0.036 0.000 2.167 20 C HN 0.954 nan 8.230 nan 0.000 0.484 21 A N 5.467 128.253 122.820 -0.056 0.000 3.063 21 A HA 0.506 4.826 4.320 -0.000 0.000 0.263 21 A C 0.011 177.569 177.584 -0.043 0.000 1.736 21 A CA 0.096 52.102 52.037 -0.051 0.000 1.408 21 A CB -0.546 18.414 19.000 -0.067 0.000 1.108 21 A HN 1.015 nan 8.150 nan 0.000 0.621 22 D N -1.250 119.130 120.400 -0.033 0.000 2.769 22 D HA 0.043 4.683 4.640 -0.000 0.000 0.309 22 D C -0.402 175.886 176.300 -0.020 0.000 1.315 22 D CA -0.376 53.608 54.000 -0.027 0.000 0.780 22 D CB -0.014 40.768 40.800 -0.030 0.000 1.312 22 D HN 0.037 nan 8.370 nan 0.000 0.437 23 N N -0.931 117.759 118.700 -0.016 0.000 2.273 23 N HA 0.017 4.757 4.740 -0.000 0.000 0.231 23 N C 0.775 176.278 175.510 -0.011 0.000 1.134 23 N CA 0.351 53.394 53.050 -0.012 0.000 0.856 23 N CB -0.056 38.426 38.487 -0.009 0.000 1.068 23 N HN 0.542 nan 8.380 nan 0.000 0.510 24 T N -3.563 110.983 114.554 -0.014 0.000 2.977 24 T HA 0.101 4.451 4.350 -0.000 0.000 0.271 24 T C 1.544 176.238 174.700 -0.010 0.000 1.105 24 T CA 1.395 63.488 62.100 -0.012 0.000 1.116 24 T CB -0.378 68.481 68.868 -0.015 0.000 0.878 24 T HN 0.436 nan 8.240 nan 0.000 0.509 25 G N 0.652 109.446 108.800 -0.011 0.000 2.184 25 G HA2 0.084 4.044 3.960 -0.000 0.000 0.206 25 G HA3 0.084 4.044 3.960 -0.000 0.000 0.206 25 G C 0.161 175.055 174.900 -0.011 0.000 0.995 25 G CA -0.220 44.874 45.100 -0.009 0.000 0.651 25 G HN 1.173 nan 8.290 nan 0.000 0.511 26 A N 0.324 123.136 122.820 -0.013 0.000 2.276 26 A HA 0.813 5.133 4.320 -0.000 0.000 0.300 26 A C 1.103 178.677 177.584 -0.017 0.000 1.235 26 A CA 0.283 52.311 52.037 -0.015 0.000 0.867 26 A CB 0.476 19.465 19.000 -0.018 0.000 1.137 26 A HN 0.393 nan 8.150 nan 0.000 0.527 27 R N 1.448 121.939 120.500 -0.015 0.000 2.051 27 R HA 0.138 4.478 4.340 -0.000 0.000 0.218 27 R C 0.529 176.817 176.300 -0.019 0.000 1.188 27 R CA 0.586 56.676 56.100 -0.016 0.000 0.992 27 R CB 0.099 30.391 30.300 -0.012 0.000 0.883 27 R HN 0.817 nan 8.270 nan 0.000 0.444 28 E N 1.281 121.470 120.200 -0.017 0.000 2.179 28 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 28 E C -1.134 175.454 176.600 -0.020 0.000 0.945 28 E CA -0.344 56.045 56.400 -0.019 0.000 0.792 28 E CB 1.102 30.794 29.700 -0.015 0.000 1.125 28 E HN 0.045 nan 8.360 nan 0.000 0.397 29 L N 3.630 124.838 121.223 -0.024 0.000 2.342 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 29 L C -0.253 176.603 176.870 -0.022 0.000 1.008 29 L CA -0.959 53.867 54.840 -0.025 0.000 0.818 29 L CB 1.851 43.890 42.059 -0.033 0.000 1.296 29 L HN 0.479 nan 8.230 nan 0.000 0.427 30 K N 2.065 122.454 120.400 -0.018 0.000 2.394 30 K HA 0.444 4.763 4.320 -0.000 0.000 0.260 30 K C -1.173 175.418 176.600 -0.015 0.000 0.967 30 K CA -0.590 55.688 56.287 -0.015 0.000 0.855 30 K CB 1.740 34.234 32.500 -0.010 0.000 1.101 30 K HN 0.369 nan 8.250 nan 0.000 0.433 31 V N 6.724 126.627 119.914 -0.018 0.000 2.529 31 V HA 0.018 4.138 4.120 -0.000 0.000 0.292 31 V C 1.299 177.389 176.094 -0.007 0.000 1.028 31 V CA 0.376 62.666 62.300 -0.017 0.000 1.074 31 V CB 0.614 32.421 31.823 -0.027 0.000 0.958 31 V HN 0.844 nan 8.190 nan 0.000 0.481 32 I N 2.095 122.666 120.570 0.002 0.000 3.445 32 I HA 0.143 4.313 4.170 -0.000 0.000 0.288 32 I C 0.779 176.908 176.117 0.021 0.000 1.198 32 I CA 0.639 61.946 61.300 0.011 0.000 1.417 32 I CB 0.674 38.682 38.000 0.013 0.000 1.205 32 I HN 0.655 nan 8.210 nan 0.000 0.448 33 S N -0.578 115.138 115.700 0.027 0.000 2.615 33 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 33 S C -0.928 173.702 174.600 0.050 0.000 1.161 33 S CA -0.527 57.701 58.200 0.046 0.000 0.817 33 S CB 2.973 66.207 63.200 0.057 0.000 1.131 33 S HN -0.201 nan 8.310 nan 0.000 0.467 34 V N 2.112 122.072 119.914 0.076 0.000 2.378 34 V HA 0.346 4.466 4.120 -0.000 0.000 0.288 34 V C -0.305 175.877 176.094 0.147 0.000 1.016 34 V CA -0.611 61.738 62.300 0.082 0.000 0.840 34 V CB 1.020 32.839 31.823 -0.007 0.000 0.994 34 V HN 0.952 nan 8.190 nan 0.000 0.431 35 H N 3.843 122.958 119.070 0.075 0.000 3.034 35 H HA 0.357 4.913 4.556 0.000 0.000 0.324 35 H C 1.336 176.728 175.328 0.106 0.000 1.015 35 H CA 1.909 58.007 56.048 0.083 0.000 1.429 35 H CB 0.650 30.458 29.762 0.076 0.000 1.429 35 H HN 1.017 nan 8.280 nan 0.000 0.585 36 G N 3.002 111.575 108.800 -0.378 0.000 2.212 36 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.266 36 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.266 36 G C -0.020 174.886 174.900 0.010 0.000 0.978 36 G CA 0.550 45.547 45.100 -0.172 0.000 0.632 36 G HN 0.740 nan 8.290 nan 0.000 0.537 37 Y N 2.001 122.264 120.300 -0.062 0.000 2.307 37 Y HA 0.543 5.093 4.550 0.000 0.000 0.324 37 Y C 0.429 176.310 175.900 -0.032 0.000 1.238 37 Y CA -0.598 57.485 58.100 -0.027 0.000 1.280 37 Y CB 1.660 40.117 38.460 -0.005 0.000 1.248 37 Y HN 0.711 nan 8.280 nan 0.000 0.508 38 S N 3.272 118.412 115.700 -0.933 0.000 2.653 38 S HA 0.573 5.043 4.470 -0.000 0.000 0.268 38 S C -0.221 173.800 174.600 -0.965 0.000 1.153 38 S CA -0.409 57.394 58.200 -0.662 0.000 1.036 38 S CB 0.665 63.674 63.200 -0.319 0.000 1.103 38 S HN 1.076 nan 8.310 nan 0.000 0.466 39 G N 1.508 109.868 108.800 -0.734 0.000 2.935 39 G HA2 0.605 4.565 3.960 -0.000 0.000 0.157 39 G HA3 0.605 4.565 3.960 -0.000 0.000 0.157 39 G C -0.111 174.698 174.900 -0.151 0.000 1.712 39 G CA 0.121 45.011 45.100 -0.351 0.000 1.071 39 G HN 1.050 nan 8.290 nan 0.000 0.539 40 T N -1.376 113.156 114.554 -0.037 0.000 2.853 40 T HA 0.389 4.739 4.350 -0.000 0.000 0.311 40 T C -0.747 173.953 174.700 -0.000 0.000 1.307 40 T CA -0.667 61.419 62.100 -0.023 0.000 1.019 40 T CB 1.422 70.286 68.868 -0.007 0.000 1.264 40 T HN 0.543 nan 8.240 nan 0.000 0.497 41 K N 2.691 123.088 120.400 -0.005 0.000 2.513 41 K HA -0.113 4.207 4.320 -0.000 0.000 0.275 41 K C 0.494 177.101 176.600 0.012 0.000 1.025 41 K CA 1.007 57.295 56.287 0.002 0.000 1.125 41 K CB -0.010 32.490 32.500 -0.001 0.000 0.843 41 K HN 0.689 nan 8.250 nan 0.000 0.486 42 N N 0.849 119.558 118.700 0.015 0.000 2.961 42 N HA -0.243 4.497 4.740 -0.000 0.000 0.223 42 N C -0.247 175.280 175.510 0.028 0.000 0.866 42 N CA 1.270 54.331 53.050 0.019 0.000 1.030 42 N CB -0.897 37.599 38.487 0.014 0.000 1.037 42 N HN 0.726 nan 8.380 nan 0.000 0.608 43 R N 2.106 122.629 120.500 0.039 0.000 2.370 43 R HA 0.214 4.554 4.340 -0.000 0.000 0.309 43 R C 0.238 176.582 176.300 0.074 0.000 1.059 43 R CA -0.135 56.001 56.100 0.059 0.000 0.981 43 R CB 0.221 30.570 30.300 0.082 0.000 0.972 43 R HN 0.137 nan 8.270 nan 0.000 0.437 44 L N 8.023 129.279 121.223 0.056 0.000 2.433 44 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 44 L C -1.578 175.331 176.870 0.064 0.000 1.128 44 L CA -1.919 52.950 54.840 0.049 0.000 0.875 44 L CB 0.425 42.498 42.059 0.024 0.000 1.171 44 L HN 0.515 nan 8.230 nan 0.000 0.463 45 P HA -0.032 nan 4.420 nan 0.000 0.258 45 P C -0.862 176.363 177.300 -0.126 0.000 1.172 45 P CA 0.163 63.329 63.100 0.109 0.000 0.762 45 P CB 0.207 32.022 31.700 0.193 0.000 0.764 46 K N 2.356 122.533 120.400 -0.372 0.000 2.110 46 K HA 0.802 5.122 4.320 -0.000 0.000 0.263 46 K C -0.690 175.674 176.600 -0.394 0.000 0.975 46 K CA -1.116 54.972 56.287 -0.332 0.000 0.895 46 K CB 1.649 34.001 32.500 -0.248 0.000 1.060 46 K HN 0.368 nan 8.250 nan 0.000 0.448 47 A N 1.484 124.176 122.820 -0.213 0.000 2.449 47 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 47 A C -0.657 176.863 177.584 -0.107 0.000 1.048 47 A CA -0.432 51.509 52.037 -0.159 0.000 0.708 47 A CB 1.927 20.859 19.000 -0.113 0.000 1.274 47 A HN 0.898 nan 8.150 nan 0.000 0.410 48 G N -0.167 108.582 108.800 -0.084 0.000 2.866 48 G HA2 0.552 4.512 3.960 -0.000 0.000 0.289 48 G HA3 0.552 4.512 3.960 -0.000 0.000 0.289 48 G C -0.837 174.028 174.900 -0.058 0.000 1.396 48 G CA -0.914 44.150 45.100 -0.060 0.000 0.848 48 G HN 0.836 nan 8.290 nan 0.000 0.515 49 L N 0.765 121.957 121.223 -0.052 0.000 2.601 49 L HA 0.294 4.633 4.340 -0.000 0.000 0.277 49 L C 1.594 178.445 176.870 -0.031 0.000 1.219 49 L CA 1.908 56.707 54.840 -0.069 0.000 0.915 49 L CB 0.499 42.533 42.059 -0.042 0.000 1.160 49 L HN 1.380 nan 8.230 nan 0.000 0.494 50 G N 2.423 111.188 108.800 -0.059 0.000 2.175 50 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 50 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 50 G C 0.040 174.998 174.900 0.098 0.000 0.982 50 G CA -0.070 45.053 45.100 0.038 0.000 0.641 50 G HN 0.628 nan 8.290 nan 0.000 0.527 51 D N 0.422 120.830 120.400 0.012 0.000 2.225 51 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 51 D C 0.262 176.575 176.300 0.021 0.000 1.052 51 D CA -0.132 53.906 54.000 0.063 0.000 0.909 51 D CB 1.443 42.256 40.800 0.022 0.000 1.186 51 D HN 0.281 nan 8.370 nan 0.000 0.431 52 K N 2.371 122.846 120.400 0.125 0.000 2.248 52 K HA 0.393 4.713 4.320 -0.000 0.000 0.281 52 K C -0.325 176.326 176.600 0.084 0.000 1.054 52 K CA -0.455 55.877 56.287 0.076 0.000 0.903 52 K CB 0.365 32.926 32.500 0.103 0.000 1.077 52 K HN 0.472 nan 8.250 nan 0.000 0.474 53 I N 0.316 120.898 120.570 0.021 0.000 2.740 53 I HA 0.441 4.611 4.170 -0.000 0.000 0.303 53 I C -0.489 175.645 176.117 0.028 0.000 1.044 53 I CA -0.800 60.520 61.300 0.033 0.000 1.064 53 I CB 2.247 40.241 38.000 -0.010 0.000 1.249 53 I HN 0.307 nan 8.210 nan 0.000 0.433 54 T N 4.204 118.785 114.554 0.045 0.000 2.897 54 T HA 0.609 4.959 4.350 -0.000 0.000 0.294 54 T C -0.040 174.668 174.700 0.013 0.000 1.004 54 T CA -0.309 61.812 62.100 0.035 0.000 1.106 54 T CB 1.620 70.517 68.868 0.048 0.000 0.949 54 T HN 0.476 nan 8.240 nan 0.000 0.520 55 V N 1.396 121.313 119.914 0.005 0.000 3.188 55 V HA 0.788 4.908 4.120 -0.000 0.000 0.305 55 V C -0.535 175.557 176.094 -0.003 0.000 1.232 55 V CA -1.126 61.171 62.300 -0.005 0.000 1.043 55 V CB 2.463 34.276 31.823 -0.018 0.000 1.068 55 V HN 1.011 nan 8.190 nan 0.000 0.439 56 S N 0.356 116.052 115.700 -0.006 0.000 2.536 56 S HA 0.754 5.224 4.470 -0.000 0.000 0.287 56 S C -1.050 173.545 174.600 -0.009 0.000 1.101 56 S CA -0.670 57.527 58.200 -0.005 0.000 0.950 56 S CB 1.819 65.018 63.200 -0.002 0.000 1.056 56 S HN 0.622 nan 8.310 nan 0.000 0.481 57 V N 4.150 124.059 119.914 -0.008 0.000 2.405 57 V HA 0.227 4.347 4.120 -0.000 0.000 0.264 57 V C 1.169 177.258 176.094 -0.008 0.000 1.048 57 V CA -0.054 62.240 62.300 -0.010 0.000 0.966 57 V CB 0.271 32.089 31.823 -0.010 0.000 1.015 57 V HN 1.131 nan 8.190 nan 0.000 0.477 58 T N 3.888 118.437 114.554 -0.010 0.000 2.894 58 T HA 0.086 4.436 4.350 -0.000 0.000 0.258 58 T C 0.659 175.355 174.700 -0.008 0.000 1.043 58 T CA 0.912 63.007 62.100 -0.008 0.000 1.141 58 T CB 0.105 68.968 68.868 -0.009 0.000 0.873 58 T HN 0.522 nan 8.240 nan 0.000 0.449 59 K N 0.233 120.627 120.400 -0.009 0.000 2.371 59 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 59 K C -0.171 176.423 176.600 -0.009 0.000 0.934 59 K CA -0.660 55.622 56.287 -0.008 0.000 0.798 59 K CB 2.507 35.002 32.500 -0.008 0.000 1.204 59 K HN 0.323 nan 8.250 nan 0.000 0.427 60 G N 0.147 108.942 108.800 -0.007 0.000 2.350 60 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.276 60 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.276 60 G C -1.022 173.874 174.900 -0.006 0.000 1.313 60 G CA -0.761 44.334 45.100 -0.008 0.000 0.903 60 G HN 0.566 nan 8.290 nan 0.000 0.490 61 T N 0.053 114.603 114.554 -0.006 0.000 2.901 61 T HA 0.471 4.821 4.350 -0.000 0.000 0.301 61 T C -1.119 173.579 174.700 -0.004 0.000 1.012 61 T CA -0.280 61.817 62.100 -0.005 0.000 1.135 61 T CB 1.474 70.340 68.868 -0.005 0.000 0.936 61 T HN 0.234 nan 8.240 nan 0.000 0.539 62 P HA -0.219 nan 4.420 nan 0.000 0.219 62 P C 1.563 178.861 177.300 -0.003 0.000 1.153 62 P CA 1.253 64.352 63.100 -0.003 0.000 0.865 62 P CB 0.102 31.801 31.700 -0.002 0.000 0.788 63 E N -1.733 118.466 120.200 -0.003 0.000 2.150 63 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 63 E C 1.866 178.464 176.600 -0.003 0.000 0.985 63 E CA 1.064 57.462 56.400 -0.003 0.000 0.814 63 E CB -0.515 29.184 29.700 -0.003 0.000 0.752 63 E HN 0.302 nan 8.360 nan 0.000 0.466 64 M N 0.291 119.889 119.600 -0.004 0.000 2.394 64 M HA 0.039 4.519 4.480 -0.000 0.000 0.266 64 M C 0.884 177.181 176.300 -0.005 0.000 1.098 64 M CA 0.425 55.721 55.300 -0.005 0.000 1.149 64 M CB -0.328 32.268 32.600 -0.007 0.000 1.369 64 M HN -0.114 nan 8.290 nan 0.000 0.450 65 R N 0.660 121.157 120.500 -0.005 0.000 2.697 65 R HA -0.017 4.323 4.340 -0.000 0.000 0.265 65 R C 0.668 176.966 176.300 -0.003 0.000 1.009 65 R CA 0.349 56.446 56.100 -0.005 0.000 1.099 65 R CB 0.342 30.639 30.300 -0.004 0.000 0.965 65 R HN 0.285 nan 8.270 nan 0.000 0.428 66 R N -0.510 119.988 120.500 -0.003 0.000 3.862 66 R HA -0.245 4.095 4.340 -0.000 0.000 0.470 66 R C -0.364 175.935 176.300 -0.001 0.000 0.879 66 R CA 1.383 57.481 56.100 -0.002 0.000 1.508 66 R CB -1.069 29.231 30.300 -0.001 0.000 2.170 66 R HN 0.708 nan 8.270 nan 0.000 0.496 67 Q N 1.109 120.908 119.800 -0.002 0.000 2.364 67 Q HA 0.265 4.605 4.340 -0.000 0.000 0.267 67 Q C -0.223 175.777 176.000 -0.000 0.000 0.999 67 Q CA 0.159 55.961 55.803 -0.001 0.000 0.886 67 Q CB 1.291 30.028 28.738 -0.002 0.000 1.243 67 Q HN -0.053 nan 8.270 nan 0.000 0.415 68 V N 5.484 125.399 119.914 0.002 0.000 2.277 68 V HA 0.282 4.402 4.120 -0.000 0.000 0.269 68 V C -0.152 175.945 176.094 0.005 0.000 1.036 68 V CA -0.113 62.190 62.300 0.004 0.000 0.821 68 V CB -0.072 31.756 31.823 0.008 0.000 1.052 68 V HN 0.534 nan 8.190 nan 0.000 0.462 69 L N 3.086 124.310 121.223 0.001 0.000 2.271 69 L HA 0.707 5.047 4.340 -0.000 0.000 0.265 69 L C 0.158 177.028 176.870 0.000 0.000 1.013 69 L CA -0.936 53.904 54.840 0.000 0.000 0.820 69 L CB 1.655 43.710 42.059 -0.006 0.000 1.352 69 L HN 0.370 nan 8.230 nan 0.000 0.443 70 E N -0.228 119.971 120.200 -0.002 0.000 2.239 70 E HA 0.803 5.153 4.350 -0.000 0.000 0.261 70 E C -0.928 175.657 176.600 -0.026 0.000 1.016 70 E CA -0.721 55.677 56.400 -0.004 0.000 0.882 70 E CB 2.128 31.829 29.700 0.001 0.000 1.190 70 E HN 0.648 nan 8.360 nan 0.000 0.415 71 A N 0.491 123.285 122.820 -0.043 0.000 2.564 71 A HA 0.599 4.919 4.320 -0.000 0.000 0.291 71 A C -1.598 175.900 177.584 -0.143 0.000 1.102 71 A CA -0.614 51.372 52.037 -0.085 0.000 0.660 71 A CB 1.241 20.193 19.000 -0.080 0.000 1.283 71 A HN 0.271 nan 8.150 nan 0.000 0.430 72 V N 0.225 119.996 119.914 -0.239 0.000 2.680 72 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 72 V C -0.279 175.619 176.094 -0.327 0.000 1.052 72 V CA -0.723 61.326 62.300 -0.418 0.000 0.908 72 V CB 1.806 33.135 31.823 -0.823 0.000 1.001 72 V HN 0.731 nan 8.190 nan 0.000 0.431 73 V N 4.931 124.667 119.914 -0.298 0.000 2.405 73 V HA 0.113 4.233 4.120 -0.000 0.000 0.264 73 V C 0.926 176.860 176.094 -0.267 0.000 1.048 73 V CA 0.274 62.436 62.300 -0.230 0.000 0.966 73 V CB 1.009 32.732 31.823 -0.167 0.000 1.015 73 V HN 0.751 nan 8.190 nan 0.000 0.477 74 V N 5.403 125.155 119.914 -0.269 0.000 2.575 74 V HA 0.174 4.294 4.120 -0.000 0.000 0.242 74 V C 0.952 176.759 176.094 -0.478 0.000 1.045 74 V CA 1.177 63.295 62.300 -0.302 0.000 1.065 74 V CB -0.071 31.608 31.823 -0.240 0.000 0.717 74 V HN 0.812 nan 8.190 nan 0.000 0.467 75 R N 0.208 120.402 120.500 -0.509 0.000 2.698 75 R HA 0.637 4.977 4.340 -0.000 0.000 0.275 75 R C -1.256 174.798 176.300 -0.410 0.000 1.001 75 R CA -0.527 55.063 56.100 -0.850 0.000 0.896 75 R CB 2.043 31.877 30.300 -0.777 0.000 1.218 75 R HN 0.447 nan 8.270 nan 0.000 0.462 76 Q N 1.239 120.879 119.800 -0.267 0.000 2.340 76 Q HA 0.420 4.760 4.340 -0.000 0.000 0.276 76 Q C -0.266 175.821 176.000 0.146 0.000 1.048 76 Q CA -1.049 54.739 55.803 -0.025 0.000 0.832 76 Q CB 2.345 31.066 28.738 -0.029 0.000 1.373 76 Q HN 0.448 nan 8.270 nan 0.000 0.409 77 R N 0.655 121.213 120.500 0.096 0.000 2.096 77 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 77 R C 0.296 176.646 176.300 0.084 0.000 1.127 77 R CA 1.060 57.221 56.100 0.102 0.000 0.968 77 R CB -0.109 30.223 30.300 0.055 0.000 0.861 77 R HN 0.448 nan 8.270 nan 0.000 0.440 78 K N 2.052 122.489 120.400 0.061 0.000 2.412 78 K HA 0.073 4.393 4.320 -0.000 0.000 0.281 78 K C -2.414 174.226 176.600 0.066 0.000 1.027 78 K CA -1.797 54.517 56.287 0.046 0.000 0.989 78 K CB 0.602 33.117 32.500 0.026 0.000 0.935 78 K HN -0.218 nan 8.250 nan 0.000 0.475 79 P HA 0.057 nan 4.420 nan 0.000 0.270 79 P C -0.683 176.650 177.300 0.054 0.000 1.227 79 P CA 0.035 63.162 63.100 0.046 0.000 0.788 79 P CB 0.334 32.045 31.700 0.019 0.000 0.926 80 I N -2.749 117.856 120.570 0.057 0.000 2.969 80 I HA 0.678 4.848 4.170 -0.000 0.000 0.307 80 I C -0.749 175.391 176.117 0.038 0.000 1.149 80 I CA -1.507 59.827 61.300 0.057 0.000 1.008 80 I CB 2.863 40.916 38.000 0.089 0.000 1.232 80 I HN 0.092 nan 8.210 nan 0.000 0.435 81 R N 3.272 123.792 120.500 0.033 0.000 2.343 81 R HA 0.544 4.884 4.340 -0.000 0.000 0.320 81 R C -0.833 175.483 176.300 0.025 0.000 0.956 81 R CA -0.633 55.481 56.100 0.023 0.000 0.836 81 R CB 1.423 31.735 30.300 0.019 0.000 1.151 81 R HN 0.762 nan 8.270 nan 0.000 0.450 82 R N 4.113 124.625 120.500 0.020 0.000 2.528 82 R HA 0.199 4.539 4.340 -0.000 0.000 0.271 82 R C -1.684 174.625 176.300 0.016 0.000 1.056 82 R CA -1.884 54.228 56.100 0.021 0.000 1.117 82 R CB 0.822 31.132 30.300 0.017 0.000 1.085 82 R HN 0.470 nan 8.270 nan 0.000 0.530 83 P HA -0.236 nan 4.420 nan 0.000 0.218 83 P C 0.320 177.625 177.300 0.010 0.000 1.150 83 P CA 1.463 64.571 63.100 0.014 0.000 0.841 83 P CB 0.085 31.794 31.700 0.014 0.000 0.784 84 D N -2.120 118.284 120.400 0.008 0.000 2.319 84 D HA 0.056 4.696 4.640 -0.000 0.000 0.230 84 D C 1.442 177.744 176.300 0.003 0.000 1.094 84 D CA 0.559 54.561 54.000 0.004 0.000 0.856 84 D CB -0.749 40.053 40.800 0.002 0.000 0.915 84 D HN 0.250 nan 8.370 nan 0.000 0.517 85 G N 0.045 108.847 108.800 0.005 0.000 2.284 85 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.247 85 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.247 85 G C 0.621 175.522 174.900 0.001 0.000 1.012 85 G CA 0.463 45.565 45.100 0.003 0.000 0.618 85 G HN 0.489 nan 8.290 nan 0.000 0.521 86 T N 3.285 117.837 114.554 -0.003 0.000 2.932 86 T HA 0.463 4.813 4.350 -0.000 0.000 0.312 86 T C 0.675 175.370 174.700 -0.009 0.000 1.071 86 T CA 0.135 62.229 62.100 -0.009 0.000 1.128 86 T CB 0.741 69.601 68.868 -0.014 0.000 0.984 86 T HN 0.353 nan 8.240 nan 0.000 0.549 87 R N 1.484 121.975 120.500 -0.015 0.000 2.540 87 R HA 0.680 5.020 4.340 -0.000 0.000 0.287 87 R C -0.893 175.384 176.300 -0.038 0.000 0.980 87 R CA -0.684 55.407 56.100 -0.015 0.000 0.966 87 R CB 1.349 31.642 30.300 -0.012 0.000 1.106 87 R HN 0.383 nan 8.270 nan 0.000 0.480 88 V N 2.233 122.124 119.914 -0.038 0.000 2.709 88 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 88 V C -0.414 175.617 176.094 -0.105 0.000 1.062 88 V CA -0.935 61.300 62.300 -0.109 0.000 0.901 88 V CB 2.160 33.922 31.823 -0.102 0.000 1.003 88 V HN 0.772 nan 8.190 nan 0.000 0.425 89 K N 2.829 123.092 120.400 -0.228 0.000 2.523 89 K HA 0.741 5.061 4.320 -0.000 0.000 0.257 89 K C -1.777 174.660 176.600 -0.272 0.000 0.932 89 K CA -0.710 55.513 56.287 -0.107 0.000 0.812 89 K CB 2.090 34.578 32.500 -0.020 0.000 1.326 89 K HN 0.284 nan 8.250 nan 0.000 0.433 90 F N 0.907 120.851 119.950 -0.010 0.000 2.457 90 F HA 0.276 4.803 4.527 -0.000 0.000 0.330 90 F C 1.903 177.696 175.800 -0.011 0.000 1.069 90 F CA -0.941 57.053 58.000 -0.011 0.000 1.009 90 F CB 0.996 39.988 39.000 -0.014 0.000 1.276 90 F HN 0.774 nan 8.300 nan 0.000 0.492 91 E N 0.382 120.691 120.200 0.182 0.000 2.204 91 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 91 E C -0.386 176.265 176.600 0.084 0.000 0.989 91 E CA 1.185 57.642 56.400 0.094 0.000 0.824 91 E CB -0.152 29.589 29.700 0.069 0.000 0.756 91 E HN 0.787 nan 8.360 nan 0.000 0.477 92 D N -1.353 119.109 120.400 0.104 0.000 2.812 92 D HA 0.171 4.811 4.640 -0.000 0.000 0.318 92 D C -0.757 175.556 176.300 0.021 0.000 1.234 92 D CA -0.770 53.259 54.000 0.048 0.000 0.989 92 D CB -0.094 40.720 40.800 0.022 0.000 1.442 92 D HN -0.189 nan 8.370 nan 0.000 0.537 93 N N -0.576 118.113 118.700 -0.018 0.000 2.392 93 N HA 0.680 5.420 4.740 -0.000 0.000 0.283 93 N C -1.026 174.436 175.510 -0.081 0.000 1.003 93 N CA -0.456 52.558 53.050 -0.059 0.000 0.892 93 N CB 1.887 40.347 38.487 -0.045 0.000 1.193 93 N HN 0.669 nan 8.380 nan 0.000 0.487 94 A N 0.691 123.434 122.820 -0.129 0.000 2.572 94 A HA 0.891 5.211 4.320 -0.000 0.000 0.295 94 A C -1.404 176.092 177.584 -0.147 0.000 1.072 94 A CA -0.626 51.338 52.037 -0.121 0.000 0.691 94 A CB 1.681 20.614 19.000 -0.111 0.000 1.291 94 A HN 0.686 nan 8.150 nan 0.000 0.404 95 A N 0.060 122.806 122.820 -0.122 0.000 2.527 95 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 95 A C -1.388 176.126 177.584 -0.117 0.000 1.117 95 A CA -0.568 51.386 52.037 -0.137 0.000 0.723 95 A CB 1.535 20.462 19.000 -0.122 0.000 1.313 95 A HN 1.535 nan 8.150 nan 0.000 0.411 96 V N 2.036 121.871 119.914 -0.132 0.000 2.444 96 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 96 V C 0.035 176.075 176.094 -0.090 0.000 1.022 96 V CA -0.322 61.917 62.300 -0.102 0.000 0.850 96 V CB 1.245 33.005 31.823 -0.106 0.000 0.992 96 V HN 0.767 nan 8.190 nan 0.000 0.426 97 I N 4.509 125.042 120.570 -0.062 0.000 2.932 97 I HA 0.131 4.301 4.170 -0.000 0.000 0.295 97 I C 0.051 176.145 176.117 -0.040 0.000 1.227 97 I CA 0.754 62.026 61.300 -0.046 0.000 1.429 97 I CB 0.480 38.461 38.000 -0.031 0.000 1.339 97 I HN 0.306 nan 8.210 nan 0.000 0.589 98 V N 3.357 123.253 119.914 -0.029 0.000 3.206 98 V HA 0.286 4.406 4.120 -0.000 0.000 0.305 98 V C -0.934 175.159 176.094 -0.002 0.000 1.257 98 V CA -0.687 61.605 62.300 -0.012 0.000 1.057 98 V CB 2.435 34.253 31.823 -0.008 0.000 1.075 98 V HN 0.958 nan 8.190 nan 0.000 0.443 99 D N -0.689 119.715 120.400 0.007 0.000 2.588 99 D HA 0.331 4.971 4.640 -0.000 0.000 0.268 99 D C 0.694 176.998 176.300 0.007 0.000 1.176 99 D CA -0.477 53.526 54.000 0.006 0.000 1.080 99 D CB 0.639 41.442 40.800 0.005 0.000 1.186 99 D HN 0.521 nan 8.370 nan 0.000 0.619 100 E N -0.949 119.254 120.200 0.004 0.000 2.209 100 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 100 E C 0.544 177.142 176.600 -0.003 0.000 0.993 100 E CA 0.861 57.261 56.400 0.000 0.000 0.819 100 E CB -0.244 29.457 29.700 0.003 0.000 0.745 100 E HN 0.347 nan 8.360 nan 0.000 0.477 101 N N 0.688 119.390 118.700 0.003 0.000 2.235 101 N HA 0.009 4.749 4.740 -0.000 0.000 0.209 101 N C -0.663 174.857 175.510 0.016 0.000 1.122 101 N CA 0.216 53.267 53.050 0.002 0.000 0.845 101 N CB 0.678 39.166 38.487 0.001 0.000 1.004 101 N HN 0.176 nan 8.380 nan 0.000 0.499 102 E N 0.282 120.505 120.200 0.037 0.000 2.637 102 E HA -0.145 4.205 4.350 -0.000 0.000 0.265 102 E C -1.169 175.481 176.600 0.084 0.000 1.073 102 E CA 0.519 56.977 56.400 0.097 0.000 0.778 102 E CB -1.219 28.566 29.700 0.141 0.000 1.362 102 E HN 0.341 nan 8.360 nan 0.000 0.413 103 D N 1.626 122.052 120.400 0.043 0.000 2.274 103 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 103 D C -2.121 174.191 176.300 0.019 0.000 1.104 103 D CA -1.635 52.383 54.000 0.030 0.000 0.840 103 D CB 1.079 41.889 40.800 0.017 0.000 1.100 103 D HN -0.061 nan 8.370 nan 0.000 0.477 104 P HA -0.059 nan 4.420 nan 0.000 0.261 104 P C 0.809 178.107 177.300 -0.004 0.000 1.183 104 P CA 0.013 63.111 63.100 -0.003 0.000 0.761 104 P CB 1.149 32.845 31.700 -0.007 0.000 0.785 105 R N 3.169 123.664 120.500 -0.009 0.000 2.091 105 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 105 R C 1.334 177.629 176.300 -0.008 0.000 1.136 105 R CA 1.645 57.741 56.100 -0.007 0.000 0.959 105 R CB -0.522 29.772 30.300 -0.010 0.000 0.856 105 R HN 0.634 nan 8.270 nan 0.000 0.437 106 G N -1.547 107.246 108.800 -0.011 0.000 2.535 106 G HA2 0.122 4.082 3.960 -0.000 0.000 0.282 106 G HA3 0.122 4.082 3.960 -0.000 0.000 0.282 106 G C 0.242 175.137 174.900 -0.007 0.000 1.350 106 G CA -0.009 45.085 45.100 -0.010 0.000 1.039 106 G HN 0.225 nan 8.290 nan 0.000 0.509 107 T N -0.331 114.219 114.554 -0.007 0.000 3.018 107 T HA 0.215 4.565 4.350 -0.000 0.000 0.246 107 T C 0.299 174.996 174.700 -0.005 0.000 1.026 107 T CA 0.524 62.621 62.100 -0.004 0.000 1.081 107 T CB 0.161 69.028 68.868 -0.003 0.000 0.970 107 T HN 0.567 nan 8.240 nan 0.000 0.475 108 E N 1.291 121.487 120.200 -0.007 0.000 2.256 108 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 108 E C -1.325 175.269 176.600 -0.011 0.000 0.877 108 E CA -0.531 55.865 56.400 -0.007 0.000 0.757 108 E CB 2.228 31.925 29.700 -0.005 0.000 1.183 108 E HN 0.151 nan 8.360 nan 0.000 0.418 109 L N 3.533 124.749 121.223 -0.012 0.000 2.268 109 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 109 L C 0.287 177.148 176.870 -0.015 0.000 1.064 109 L CA -0.612 54.217 54.840 -0.019 0.000 0.824 109 L CB 0.069 42.114 42.059 -0.023 0.000 1.202 109 L HN 0.352 nan 8.230 nan 0.000 0.433 110 K N 2.212 122.602 120.400 -0.017 0.000 2.276 110 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 110 K C 0.835 177.430 176.600 -0.009 0.000 1.001 110 K CA 0.188 56.469 56.287 -0.011 0.000 0.927 110 K CB 0.460 32.952 32.500 -0.013 0.000 0.969 110 K HN 0.764 nan 8.250 nan 0.000 0.490 111 G N 1.793 110.594 108.800 0.002 0.000 2.914 111 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 111 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 111 G C -2.228 172.685 174.900 0.023 0.000 1.449 111 G CA -0.724 44.385 45.100 0.015 0.000 0.925 111 G HN 0.484 nan 8.290 nan 0.000 0.555 112 P HA 0.603 nan 4.420 nan 0.000 0.293 112 P C 0.189 177.522 177.300 0.054 0.000 1.298 112 P CA -0.149 63.001 63.100 0.082 0.000 0.757 112 P CB 0.770 32.562 31.700 0.153 0.000 1.262 113 I N -2.038 118.586 120.570 0.090 0.000 2.908 113 I HA 0.344 4.514 4.170 -0.000 0.000 0.300 113 I C -0.469 175.720 176.117 0.119 0.000 1.385 113 I CA -1.340 59.968 61.300 0.013 0.000 1.004 113 I CB 2.144 40.134 38.000 -0.017 0.000 1.309 113 I HN 0.297 nan 8.210 nan 0.000 0.449 114 A N 3.819 126.671 122.820 0.053 0.000 2.401 114 A HA 0.329 4.649 4.320 -0.000 0.000 0.259 114 A C 1.284 178.936 177.584 0.112 0.000 1.103 114 A CA -0.251 51.909 52.037 0.205 0.000 0.789 114 A CB 0.334 19.431 19.000 0.162 0.000 1.035 114 A HN 0.957 nan 8.150 nan 0.000 0.491 115 R N 1.395 121.966 120.500 0.118 0.000 2.105 115 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 115 R C 0.739 177.085 176.300 0.076 0.000 1.135 115 R CA 2.052 58.201 56.100 0.080 0.000 0.967 115 R CB -0.384 29.956 30.300 0.067 0.000 0.861 115 R HN 0.689 nan 8.270 nan 0.000 0.442 116 E N 1.014 121.264 120.200 0.083 0.000 2.204 116 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 116 E C 1.975 178.637 176.600 0.103 0.000 0.990 116 E CA 1.345 57.794 56.400 0.082 0.000 0.821 116 E CB -0.049 29.699 29.700 0.080 0.000 0.750 116 E HN 0.194 nan 8.360 nan 0.000 0.477 117 V N 0.851 120.823 119.914 0.097 0.000 2.407 117 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 117 V C 2.226 178.450 176.094 0.216 0.000 1.055 117 V CA 1.644 64.030 62.300 0.144 0.000 1.049 117 V CB -0.896 30.932 31.823 0.007 0.000 0.662 117 V HN 0.360 nan 8.190 nan 0.000 0.455 118 A N -0.618 122.277 122.820 0.125 0.000 1.865 118 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 118 A C 2.179 179.818 177.584 0.091 0.000 1.191 118 A CA 2.103 54.203 52.037 0.105 0.000 0.623 118 A CB -0.681 18.359 19.000 0.067 0.000 0.826 118 A HN 0.572 nan 8.150 nan 0.000 0.444 119 Q N -1.346 118.497 119.800 0.071 0.000 2.325 119 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 119 Q C 2.206 178.209 176.000 0.004 0.000 0.988 119 Q CA 1.681 57.506 55.803 0.037 0.000 0.887 119 Q CB -0.095 28.665 28.738 0.037 0.000 0.915 119 Q HN 0.633 nan 8.270 nan 0.000 0.440 120 R N -1.479 119.039 120.500 0.030 0.000 2.140 120 R HA 0.104 4.444 4.340 -0.000 0.000 0.200 120 R C -0.173 175.886 176.300 -0.402 0.000 1.069 120 R CA 0.136 56.122 56.100 -0.189 0.000 1.088 120 R CB 0.693 30.878 30.300 -0.192 0.000 1.012 120 R HN 0.009 nan 8.270 nan 0.000 0.500 121 F N 0.370 120.311 119.950 -0.015 0.000 2.319 121 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 121 F C 1.249 177.040 175.800 -0.015 0.000 1.100 121 F CA -0.895 57.093 58.000 -0.020 0.000 1.220 121 F CB 0.989 39.972 39.000 -0.027 0.000 1.506 121 F HN 0.067 nan 8.300 nan 0.000 0.512 122 G N 1.134 109.981 108.800 0.079 0.000 2.514 122 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 122 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 122 G C 1.844 176.780 174.900 0.059 0.000 1.198 122 G CA 1.308 46.441 45.100 0.054 0.000 0.780 122 G HN 0.560 nan 8.290 nan 0.000 0.565 123 S N 0.245 115.979 115.700 0.056 0.000 2.402 123 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 123 S C 2.270 176.900 174.600 0.049 0.000 1.030 123 S CA 1.702 59.928 58.200 0.045 0.000 1.003 123 S CB -0.557 62.666 63.200 0.040 0.000 0.813 123 S HN 0.151 nan 8.310 nan 0.000 0.477 124 V N 2.461 122.421 119.914 0.078 0.000 2.358 124 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 124 V C 3.156 179.272 176.094 0.036 0.000 1.047 124 V CA 1.462 63.791 62.300 0.048 0.000 1.035 124 V CB -1.609 30.242 31.823 0.048 0.000 0.658 124 V HN 0.676 nan 8.190 nan 0.000 0.452 125 A N 1.135 123.990 122.820 0.059 0.000 1.851 125 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 125 A C 2.280 179.882 177.584 0.030 0.000 1.195 125 A CA 2.182 54.245 52.037 0.045 0.000 0.622 125 A CB -1.006 18.028 19.000 0.056 0.000 0.831 125 A HN 0.709 nan 8.150 nan 0.000 0.444 126 S N -0.828 114.889 115.700 0.029 0.000 2.981 126 S HA 0.399 4.869 4.470 -0.000 0.000 0.235 126 S C 0.838 175.447 174.600 0.015 0.000 0.983 126 S CA 0.727 58.939 58.200 0.020 0.000 1.051 126 S CB -0.252 62.959 63.200 0.018 0.000 0.814 126 S HN 1.082 nan 8.310 nan 0.000 0.518 127 A N -0.254 122.575 122.820 0.014 0.000 2.548 127 A HA 0.767 5.087 4.320 -0.000 0.000 0.236 127 A C 0.877 178.464 177.584 0.005 0.000 1.246 127 A CA 0.187 52.229 52.037 0.008 0.000 0.993 127 A CB -0.104 18.899 19.000 0.005 0.000 1.209 127 A HN 0.793 nan 8.150 nan 0.000 0.570 128 A N 0.577 123.402 122.820 0.008 0.000 2.492 128 A HA 0.462 4.782 4.320 -0.000 0.000 0.254 128 A C 1.231 178.821 177.584 0.011 0.000 1.091 128 A CA 0.747 52.789 52.037 0.008 0.000 0.768 128 A CB -0.095 18.913 19.000 0.014 0.000 1.028 128 A HN 0.268 nan 8.150 nan 0.000 0.498 129 T N 2.674 117.234 114.554 0.009 0.000 2.770 129 T HA 0.054 4.404 4.350 -0.000 0.000 0.263 129 T C 0.714 175.424 174.700 0.017 0.000 1.039 129 T CA 1.383 63.490 62.100 0.011 0.000 1.142 129 T CB -0.210 68.663 68.868 0.009 0.000 0.868 129 T HN 0.683 nan 8.240 nan 0.000 0.435 130 M N 0.239 119.853 119.600 0.023 0.000 2.518 130 M HA 0.553 5.033 4.480 -0.000 0.000 0.300 130 M C -1.506 174.820 176.300 0.043 0.000 1.175 130 M CA -0.557 54.762 55.300 0.032 0.000 0.890 130 M CB 3.240 35.862 32.600 0.038 0.000 1.710 130 M HN -0.058 nan 8.290 nan 0.000 0.453 131 I N 2.305 122.904 120.570 0.047 0.000 2.529 131 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 131 I C -0.743 175.413 176.117 0.064 0.000 1.088 131 I CA -0.737 60.599 61.300 0.060 0.000 1.062 131 I CB 1.801 39.829 38.000 0.047 0.000 1.218 131 I HN 0.403 nan 8.210 nan 0.000 0.442 132 V N 0.000 119.971 119.914 0.096 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.339 62.300 0.066 0.000 1.235 132 V CB 0.000 31.851 31.823 0.047 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556