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 2aw4_1_O DATA FIRST_RESID 1 DATA SEQUENCE MDKKSARIRR ATRARRKLQE LGATRLVVHR TPRHIYAQVI APNGSEVLVA DATA SEQUENCE ASTVEKAIAE QLKYTGNKDA AAAVGKAVAE RALEKGIKDV SFDRSGFQYH DATA SEQUENCE GRVQALADAA REAGLQF 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 0.000 176.454 176.300 0.257 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 D N 0.179 120.667 120.400 0.147 0.000 2.388 2 D HA 0.213 4.853 4.640 -0.000 0.000 0.208 2 D C 1.167 177.514 176.300 0.078 0.000 1.035 2 D CA 0.649 54.731 54.000 0.138 0.000 0.875 2 D CB 0.127 41.001 40.800 0.123 0.000 0.984 2 D HN 0.459 nan 8.370 nan 0.000 0.508 3 K N 1.424 121.856 120.400 0.052 0.000 1.965 3 K HA -0.120 4.200 4.320 -0.000 0.000 0.218 3 K C 1.887 178.510 176.600 0.038 0.000 1.048 3 K CA 1.488 57.795 56.287 0.034 0.000 0.960 3 K CB -0.412 32.099 32.500 0.019 0.000 0.732 3 K HN 0.093 nan 8.250 nan 0.000 0.444 4 K N -0.347 120.078 120.400 0.041 0.000 2.160 4 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 4 K C 0.111 176.736 176.600 0.042 0.000 1.047 4 K CA 1.146 57.456 56.287 0.038 0.000 0.930 4 K CB 0.066 32.591 32.500 0.041 0.000 0.720 4 K HN 0.115 nan 8.250 nan 0.000 0.450 5 S N -4.474 111.261 115.700 0.058 0.000 2.656 5 S HA 0.575 5.045 4.470 -0.000 0.000 0.265 5 S C -1.394 173.244 174.600 0.063 0.000 1.132 5 S CA -0.336 57.894 58.200 0.051 0.000 0.819 5 S CB 1.399 64.623 63.200 0.041 0.000 1.119 5 S HN 0.167 nan 8.310 nan 0.000 0.476 6 A N 0.529 123.373 122.820 0.041 0.000 2.334 6 A HA 0.314 4.634 4.320 -0.000 0.000 0.184 6 A C 0.667 178.256 177.584 0.009 0.000 1.594 6 A CA -0.155 51.904 52.037 0.035 0.000 1.162 6 A CB 0.129 19.149 19.000 0.034 0.000 1.426 6 A HN 0.534 nan 8.150 nan 0.000 0.494 7 R N 0.373 120.878 120.500 0.008 0.000 3.425 7 R HA 0.141 4.481 4.340 -0.000 0.000 0.213 7 R C -0.820 175.471 176.300 -0.016 0.000 1.890 7 R CA 0.468 56.566 56.100 -0.003 0.000 1.589 7 R CB -0.993 29.308 30.300 0.002 0.000 1.095 7 R HN 0.374 nan 8.270 nan 0.000 0.547 8 I N -0.854 119.696 120.570 -0.034 0.000 2.797 8 I HA 0.185 4.355 4.170 -0.000 0.000 0.307 8 I C 1.736 177.798 176.117 -0.092 0.000 1.033 8 I CA -1.191 60.069 61.300 -0.066 0.000 1.071 8 I CB 1.653 39.596 38.000 -0.096 0.000 1.255 8 I HN -0.130 nan 8.210 nan 0.000 0.445 9 R N 2.319 122.763 120.500 -0.093 0.000 2.350 9 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 9 R C 1.777 178.010 176.300 -0.112 0.000 1.182 9 R CA 1.480 57.528 56.100 -0.086 0.000 1.030 9 R CB -0.286 29.969 30.300 -0.076 0.000 0.861 9 R HN 0.526 nan 8.270 nan 0.000 0.483 10 R N -1.241 119.147 120.500 -0.187 0.000 2.200 10 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 10 R C 1.687 177.939 176.300 -0.081 0.000 1.127 10 R CA 1.471 57.442 56.100 -0.215 0.000 0.989 10 R CB -0.216 29.855 30.300 -0.382 0.000 0.869 10 R HN 0.120 nan 8.270 nan 0.000 0.459 11 A N 1.534 124.322 122.820 -0.054 0.000 2.169 11 A HA 0.002 4.322 4.320 -0.000 0.000 0.210 11 A C 2.189 179.768 177.584 -0.008 0.000 1.168 11 A CA 0.651 52.679 52.037 -0.015 0.000 0.813 11 A CB -0.323 18.671 19.000 -0.011 0.000 0.861 11 A HN 0.499 nan 8.150 nan 0.000 0.481 12 T N -0.536 114.007 114.554 -0.020 0.000 2.653 12 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 12 T C 1.861 176.555 174.700 -0.011 0.000 1.035 12 T CA 1.914 64.004 62.100 -0.017 0.000 1.154 12 T CB -0.317 68.537 68.868 -0.024 0.000 0.862 12 T HN 0.463 nan 8.240 nan 0.000 0.441 13 R N 1.379 121.883 120.500 0.006 0.000 2.173 13 R HA 0.549 4.889 4.340 -0.000 0.000 0.208 13 R C 2.922 179.242 176.300 0.034 0.000 1.035 13 R CA 0.786 56.891 56.100 0.009 0.000 1.004 13 R CB -0.767 29.564 30.300 0.052 0.000 0.917 13 R HN 0.501 nan 8.270 nan 0.000 0.462 14 A N 1.177 124.033 122.820 0.061 0.000 2.084 14 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 14 A C 1.301 178.908 177.584 0.038 0.000 1.161 14 A CA 1.184 53.264 52.037 0.072 0.000 0.653 14 A CB -0.270 18.765 19.000 0.058 0.000 0.802 14 A HN 0.022 nan 8.150 nan 0.000 0.457 15 R N -0.434 120.074 120.500 0.013 0.000 4.263 15 R HA 0.170 4.510 4.340 -0.000 0.000 0.248 15 R C 0.900 177.189 176.300 -0.018 0.000 1.796 15 R CA -0.018 56.082 56.100 -0.001 0.000 1.518 15 R CB -0.360 29.936 30.300 -0.007 0.000 1.342 15 R HN 0.393 nan 8.270 nan 0.000 0.706 16 R N 0.482 120.971 120.500 -0.019 0.000 2.275 16 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 16 R C 1.871 178.151 176.300 -0.033 0.000 0.989 16 R CA 0.744 56.811 56.100 -0.056 0.000 1.016 16 R CB -0.072 30.175 30.300 -0.089 0.000 0.918 16 R HN 0.097 nan 8.270 nan 0.000 0.473 17 K N 0.639 121.033 120.400 -0.010 0.000 2.113 17 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 17 K C 0.105 176.697 176.600 -0.012 0.000 1.047 17 K CA 1.204 57.489 56.287 -0.004 0.000 0.928 17 K CB -0.388 32.114 32.500 0.003 0.000 0.716 17 K HN 0.200 nan 8.250 nan 0.000 0.446 18 L N -0.545 120.667 121.223 -0.017 0.000 2.395 18 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 18 L C 0.867 177.721 176.870 -0.026 0.000 1.133 18 L CA -0.051 54.778 54.840 -0.019 0.000 0.812 18 L CB 0.952 43.000 42.059 -0.018 0.000 1.125 18 L HN 0.505 nan 8.230 nan 0.000 0.452 19 Q N -0.404 119.382 119.800 -0.023 0.000 2.027 19 Q HA -0.344 3.996 4.340 -0.000 0.000 0.183 19 Q C 1.510 177.493 176.000 -0.028 0.000 2.910 19 Q CA 2.213 58.000 55.803 -0.026 0.000 0.257 19 Q CB -1.170 27.548 28.738 -0.032 0.000 0.393 19 Q HN 0.908 nan 8.270 nan 0.000 0.385 20 E N 1.611 121.787 120.200 -0.040 0.000 2.171 20 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 20 E C 1.807 178.392 176.600 -0.026 0.000 0.997 20 E CA 1.255 57.629 56.400 -0.043 0.000 0.810 20 E CB -0.440 29.217 29.700 -0.072 0.000 0.738 20 E HN 0.510 nan 8.360 nan 0.000 0.467 21 L N -0.199 121.012 121.223 -0.020 0.000 3.799 21 L HA -0.404 3.936 4.340 -0.000 0.000 0.053 21 L C 2.011 178.879 176.870 -0.003 0.000 3.965 21 L CA 2.895 57.729 54.840 -0.009 0.000 1.118 21 L CB -1.824 40.230 42.059 -0.008 0.000 3.270 21 L HN 0.367 nan 8.230 nan 0.000 0.734 22 G N 0.162 108.960 108.800 -0.003 0.000 2.626 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.224 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.224 22 G C 0.797 175.702 174.900 0.007 0.000 1.095 22 G CA 1.433 46.534 45.100 0.001 0.000 0.738 22 G HN 1.198 nan 8.290 nan 0.000 0.600 23 A N 1.015 123.837 122.820 0.003 0.000 2.563 23 A HA 0.446 4.766 4.320 -0.000 0.000 0.256 23 A C 1.051 178.663 177.584 0.046 0.000 1.056 23 A CA 0.848 52.894 52.037 0.014 0.000 0.775 23 A CB -0.373 18.615 19.000 -0.019 0.000 0.973 23 A HN 0.750 nan 8.150 nan 0.000 0.516 24 T N 1.471 116.064 114.554 0.066 0.000 2.934 24 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 24 T C 0.155 174.951 174.700 0.159 0.000 1.005 24 T CA -0.906 61.244 62.100 0.083 0.000 1.041 24 T CB 1.208 70.106 68.868 0.050 0.000 1.042 24 T HN 0.888 nan 8.240 nan 0.000 0.505 25 R N 1.319 121.911 120.500 0.154 0.000 2.960 25 R HA 0.609 4.949 4.340 -0.000 0.000 0.249 25 R C -0.590 175.757 176.300 0.079 0.000 1.192 25 R CA -0.986 55.229 56.100 0.192 0.000 1.035 25 R CB 0.402 30.848 30.300 0.243 0.000 1.234 25 R HN 0.554 nan 8.270 nan 0.000 0.493 26 L N -0.188 121.047 121.223 0.019 0.000 2.609 26 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 26 L C 1.252 178.139 176.870 0.027 0.000 1.064 26 L CA 0.805 55.652 54.840 0.012 0.000 0.873 26 L CB 0.102 42.154 42.059 -0.012 0.000 1.139 26 L HN 0.814 nan 8.230 nan 0.000 0.490 27 V N -2.174 117.753 119.914 0.023 0.000 0.631 27 V HA -0.395 3.725 4.120 -0.000 0.000 0.092 27 V C 0.651 176.791 176.094 0.077 0.000 1.502 27 V CA 0.879 63.208 62.300 0.049 0.000 3.284 27 V CB -1.538 30.306 31.823 0.036 0.000 0.547 27 V HN 0.010 nan 8.190 nan 0.000 0.554 28 V N 0.465 120.438 119.914 0.098 0.000 3.576 28 V HA -0.055 4.065 4.120 -0.000 0.000 0.511 28 V C -0.467 175.773 176.094 0.244 0.000 0.682 28 V CA 1.169 63.559 62.300 0.150 0.000 2.064 28 V CB -0.539 31.351 31.823 0.111 0.000 2.487 28 V HN 1.237 nan 8.190 nan 0.000 0.511 29 H N 3.332 122.480 119.070 0.130 0.000 2.834 29 H HA 0.714 5.270 4.556 -0.000 0.000 0.369 29 H C 0.563 175.967 175.328 0.127 0.000 1.174 29 H CA -0.498 55.615 56.048 0.108 0.000 1.165 29 H CB 1.769 31.568 29.762 0.062 0.000 1.820 29 H HN 0.580 nan 8.280 nan 0.000 0.558 30 R N -0.074 120.269 120.500 -0.261 0.000 1.986 30 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 30 R C -0.235 175.990 176.300 -0.125 0.000 1.376 30 R CA 0.803 56.804 56.100 -0.165 0.000 1.075 30 R CB -0.552 29.621 30.300 -0.213 0.000 0.925 30 R HN 0.778 nan 8.270 nan 0.000 0.475 31 T N 2.608 117.006 114.554 -0.261 0.000 1.910 31 T HA -0.130 4.220 4.350 -0.000 0.000 0.585 31 T C -2.017 172.713 174.700 0.050 0.000 0.906 31 T CA -0.066 61.988 62.100 -0.077 0.000 3.110 31 T CB -0.386 68.505 68.868 0.039 0.000 1.812 31 T HN 0.110 nan 8.240 nan 0.000 0.387 32 P HA -0.294 nan 4.420 nan 0.000 0.235 32 P C 1.724 179.054 177.300 0.050 0.000 1.116 32 P CA 2.450 65.560 63.100 0.018 0.000 0.991 32 P CB -0.029 31.675 31.700 0.006 0.000 0.764 33 R N -2.534 118.037 120.500 0.119 0.000 2.061 33 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 33 R C 1.295 177.595 176.300 0.001 0.000 1.140 33 R CA 1.332 57.479 56.100 0.079 0.000 0.940 33 R CB -0.547 29.858 30.300 0.175 0.000 0.839 33 R HN 0.432 nan 8.270 nan 0.000 0.429 34 H N -1.727 117.379 119.070 0.060 0.000 3.330 34 H HA 0.220 4.776 4.556 -0.000 0.000 0.229 34 H C 1.163 176.533 175.328 0.070 0.000 1.635 34 H CA -0.350 55.703 56.048 0.007 0.000 1.676 34 H CB 0.494 30.166 29.762 -0.151 0.000 1.440 34 H HN -0.004 nan 8.280 nan 0.000 0.967 35 I N -4.814 115.888 120.570 0.221 0.000 5.139 35 I HA 0.211 4.381 4.170 -0.000 0.000 0.334 35 I C -0.485 175.876 176.117 0.406 0.000 1.217 35 I CA -0.239 61.210 61.300 0.247 0.000 1.448 35 I CB -0.264 37.801 38.000 0.108 0.000 1.538 35 I HN 0.525 nan 8.210 nan 0.000 0.527 36 Y N 1.916 122.301 120.300 0.141 0.000 2.637 36 Y HA -0.016 4.534 4.550 -0.000 0.000 0.390 36 Y C 1.191 177.142 175.900 0.084 0.000 1.650 36 Y CA 1.607 59.771 58.100 0.106 0.000 1.402 36 Y CB -1.698 36.826 38.460 0.105 0.000 1.942 36 Y HN 0.652 nan 8.280 nan 0.000 0.305 37 A N -0.812 122.155 122.820 0.245 0.000 2.757 37 A HA 0.459 4.779 4.320 -0.000 0.000 0.124 37 A C -0.127 177.517 177.584 0.100 0.000 1.463 37 A CA 0.904 53.024 52.037 0.139 0.000 2.270 37 A CB -0.513 18.544 19.000 0.095 0.000 2.291 37 A HN 1.860 nan 8.150 nan 0.000 0.989 38 Q N -0.482 119.366 119.800 0.080 0.000 3.230 38 Q HA 0.043 4.383 4.340 -0.000 0.000 0.025 38 Q C -1.502 174.523 176.000 0.042 0.000 1.707 38 Q CA 0.587 56.424 55.803 0.056 0.000 0.242 38 Q CB -1.230 27.540 28.738 0.054 0.000 0.584 38 Q HN 1.373 nan 8.270 nan 0.000 0.322 39 V N 5.081 125.016 119.914 0.034 0.000 2.525 39 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 39 V C 0.093 176.203 176.094 0.027 0.000 1.034 39 V CA -0.400 61.919 62.300 0.031 0.000 0.863 39 V CB 1.514 33.352 31.823 0.025 0.000 0.999 39 V HN 0.720 nan 8.190 nan 0.000 0.423 40 I N 2.262 122.850 120.570 0.030 0.000 3.002 40 I HA 0.948 5.118 4.170 -0.000 0.000 0.310 40 I C 0.234 176.367 176.117 0.027 0.000 1.087 40 I CA -1.136 60.178 61.300 0.024 0.000 1.017 40 I CB 1.774 39.786 38.000 0.020 0.000 1.226 40 I HN 0.636 nan 8.210 nan 0.000 0.443 41 A N 4.840 127.673 122.820 0.021 0.000 2.425 41 A HA 0.465 4.785 4.320 -0.000 0.000 0.242 41 A C -1.360 176.239 177.584 0.025 0.000 1.077 41 A CA -0.654 51.395 52.037 0.020 0.000 0.781 41 A CB -0.967 18.041 19.000 0.013 0.000 1.020 41 A HN 0.794 nan 8.150 nan 0.000 0.494 42 P HA -0.254 nan 4.420 nan 0.000 0.216 42 P C 0.248 177.562 177.300 0.023 0.000 0.860 42 P CA 2.610 65.727 63.100 0.029 0.000 1.042 42 P CB 0.062 31.773 31.700 0.019 0.000 0.716 43 N N -3.097 115.613 118.700 0.015 0.000 2.149 43 N HA 0.124 4.864 4.740 -0.000 0.000 0.229 43 N C 1.701 177.215 175.510 0.008 0.000 1.284 43 N CA 0.697 53.754 53.050 0.012 0.000 0.864 43 N CB -0.870 37.623 38.487 0.009 0.000 1.169 43 N HN 0.227 nan 8.380 nan 0.000 0.478 44 G N -0.419 108.385 108.800 0.007 0.000 2.625 44 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.214 44 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.214 44 G C 0.307 175.210 174.900 0.005 0.000 1.132 44 G CA 0.850 45.953 45.100 0.005 0.000 0.782 44 G HN 0.255 nan 8.290 nan 0.000 0.538 45 S N -0.180 115.525 115.700 0.007 0.000 2.787 45 S HA 0.202 4.672 4.470 -0.000 0.000 0.140 45 S C 0.653 175.258 174.600 0.009 0.000 1.240 45 S CA -0.511 57.693 58.200 0.007 0.000 1.163 45 S CB 0.019 63.223 63.200 0.007 0.000 1.652 45 S HN 0.159 nan 8.310 nan 0.000 0.443 46 E N 0.905 121.110 120.200 0.008 0.000 2.472 46 E HA -0.038 4.312 4.350 -0.000 0.000 0.200 46 E C 1.678 178.282 176.600 0.007 0.000 1.046 46 E CA 0.852 57.256 56.400 0.008 0.000 0.871 46 E CB -0.267 29.436 29.700 0.005 0.000 0.806 46 E HN 0.730 nan 8.360 nan 0.000 0.533 47 V N -0.479 119.439 119.914 0.006 0.000 3.394 47 V HA 0.200 4.320 4.120 -0.000 0.000 0.340 47 V C 0.590 176.688 176.094 0.007 0.000 1.174 47 V CA 0.167 62.471 62.300 0.006 0.000 1.368 47 V CB -1.431 30.395 31.823 0.005 0.000 1.111 47 V HN 0.010 nan 8.190 nan 0.000 0.420 48 L N -0.166 121.063 121.223 0.009 0.000 2.341 48 L HA 0.959 5.299 4.340 -0.000 0.000 0.254 48 L C -0.717 176.161 176.870 0.014 0.000 1.040 48 L CA -0.725 54.122 54.840 0.011 0.000 0.837 48 L CB 2.399 44.465 42.059 0.012 0.000 1.425 48 L HN 0.102 nan 8.230 nan 0.000 0.414 49 V N 0.021 119.944 119.914 0.015 0.000 3.276 49 V HA 0.825 4.945 4.120 -0.000 0.000 0.288 49 V C -1.294 174.813 176.094 0.021 0.000 1.727 49 V CA 0.227 62.539 62.300 0.020 0.000 1.022 49 V CB 1.773 33.608 31.823 0.020 0.000 1.162 49 V HN 1.051 nan 8.190 nan 0.000 0.483 50 A N 0.733 123.569 122.820 0.027 0.000 3.389 50 A HA 1.118 5.438 4.320 -0.000 0.000 0.179 50 A C -0.234 177.368 177.584 0.031 0.000 0.848 50 A CA 0.104 52.157 52.037 0.027 0.000 1.090 50 A CB 0.747 19.766 19.000 0.030 0.000 1.808 50 A HN 2.485 nan 8.150 nan 0.000 0.715 51 A N -0.917 121.924 122.820 0.035 0.000 2.549 51 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 51 A C 0.263 177.869 177.584 0.036 0.000 1.061 51 A CA 0.402 52.458 52.037 0.033 0.000 0.690 51 A CB 0.774 19.786 19.000 0.019 0.000 1.287 51 A HN 1.690 nan 8.150 nan 0.000 0.402 52 S N 0.538 116.251 115.700 0.021 0.000 2.702 52 S HA 0.169 4.639 4.470 -0.000 0.000 0.166 52 S C 1.524 176.081 174.600 -0.072 0.000 1.143 52 S CA 1.190 59.369 58.200 -0.034 0.000 1.904 52 S CB -1.014 62.098 63.200 -0.146 0.000 0.492 52 S HN 1.481 nan 8.310 nan 0.000 0.431 53 T N -0.394 114.074 114.554 -0.142 0.000 3.054 53 T HA 0.175 4.525 4.350 -0.000 0.000 0.259 53 T C 0.798 175.477 174.700 -0.034 0.000 1.092 53 T CA 0.312 62.368 62.100 -0.072 0.000 1.121 53 T CB -1.479 67.349 68.868 -0.067 0.000 0.912 53 T HN 1.551 nan 8.240 nan 0.000 0.489 54 V N 1.675 121.568 119.914 -0.036 0.000 5.791 54 V HA -0.326 3.794 4.120 -0.000 0.000 0.239 54 V C 1.219 177.304 176.094 -0.015 0.000 0.714 54 V CA 0.533 62.824 62.300 -0.015 0.000 0.851 54 V CB -2.749 29.069 31.823 -0.008 0.000 0.957 54 V HN 0.784 nan 8.190 nan 0.000 0.419 55 E N 2.560 122.754 120.200 -0.010 0.000 2.028 55 E HA -0.258 4.092 4.350 -0.000 0.000 0.217 55 E C 1.260 177.845 176.600 -0.025 0.000 1.039 55 E CA 1.512 57.904 56.400 -0.014 0.000 0.882 55 E CB -0.084 29.614 29.700 -0.002 0.000 0.794 55 E HN 0.800 nan 8.360 nan 0.000 0.488 56 K N 1.454 121.842 120.400 -0.019 0.000 2.484 56 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 56 K C -0.169 176.414 176.600 -0.029 0.000 1.013 56 K CA 0.958 57.230 56.287 -0.024 0.000 1.029 56 K CB 1.178 33.669 32.500 -0.016 0.000 0.902 56 K HN 0.434 nan 8.250 nan 0.000 0.481 57 A N 3.823 126.619 122.820 -0.041 0.000 1.889 57 A HA 0.027 4.347 4.320 -0.000 0.000 0.204 57 A C 1.183 178.733 177.584 -0.056 0.000 1.739 57 A CA 0.376 52.387 52.037 -0.043 0.000 1.589 57 A CB -0.418 18.553 19.000 -0.050 0.000 1.485 57 A HN 0.684 nan 8.150 nan 0.000 0.472 58 I N -3.082 117.439 120.570 -0.081 0.000 3.673 58 I HA 0.736 4.906 4.170 -0.000 0.000 0.281 58 I C 1.469 177.541 176.117 -0.076 0.000 1.182 58 I CA 0.653 61.901 61.300 -0.086 0.000 1.391 58 I CB 0.391 38.314 38.000 -0.129 0.000 1.383 58 I HN 0.346 nan 8.210 nan 0.000 0.456 59 A N 2.162 124.931 122.820 -0.085 0.000 3.515 59 A HA 0.456 4.776 4.320 -0.000 0.000 0.195 59 A C 1.438 178.992 177.584 -0.050 0.000 1.726 59 A CA 0.731 52.728 52.037 -0.066 0.000 1.882 59 A CB -0.214 18.741 19.000 -0.076 0.000 1.472 59 A HN 0.469 nan 8.150 nan 0.000 0.476 60 E N -1.641 118.533 120.200 -0.044 0.000 2.444 60 E HA 0.107 4.457 4.350 -0.000 0.000 0.203 60 E C 1.006 177.589 176.600 -0.028 0.000 0.847 60 E CA 0.219 56.601 56.400 -0.030 0.000 1.142 60 E CB -0.045 29.642 29.700 -0.021 0.000 1.125 60 E HN 0.535 nan 8.360 nan 0.000 0.521 61 Q N 1.876 121.658 119.800 -0.031 0.000 2.212 61 Q HA 0.290 4.630 4.340 -0.000 0.000 0.213 61 Q C -0.386 175.590 176.000 -0.039 0.000 0.874 61 Q CA -0.305 55.483 55.803 -0.025 0.000 0.965 61 Q CB 0.707 29.432 28.738 -0.021 0.000 1.074 61 Q HN 0.164 nan 8.270 nan 0.000 0.473 62 L N 1.651 122.838 121.223 -0.060 0.000 3.634 62 L HA -0.178 4.162 4.340 -0.000 0.000 0.647 62 L C -0.494 176.308 176.870 -0.113 0.000 1.199 62 L CA 0.635 55.421 54.840 -0.090 0.000 1.027 62 L CB -0.723 41.310 42.059 -0.043 0.000 1.511 62 L HN 0.322 nan 8.230 nan 0.000 0.855 63 K N 3.656 123.960 120.400 -0.160 0.000 2.036 63 K HA 0.123 4.443 4.320 -0.000 0.000 0.246 63 K C -1.036 175.454 176.600 -0.185 0.000 1.148 63 K CA 0.734 56.937 56.287 -0.141 0.000 1.200 63 K CB -0.546 31.871 32.500 -0.139 0.000 0.964 63 K HN 0.471 nan 8.250 nan 0.000 0.364 64 Y N 1.094 121.370 120.300 -0.039 0.000 2.504 64 Y HA 0.274 4.824 4.550 -0.000 0.000 0.344 64 Y C -0.377 175.495 175.900 -0.047 0.000 1.023 64 Y CA -1.249 56.827 58.100 -0.040 0.000 1.020 64 Y CB 2.418 40.852 38.460 -0.043 0.000 1.282 64 Y HN 0.335 nan 8.280 nan 0.000 0.454 65 T N 2.537 117.199 114.554 0.181 0.000 2.840 65 T HA 0.748 5.098 4.350 -0.000 0.000 0.287 65 T C -0.359 174.320 174.700 -0.035 0.000 0.991 65 T CA 0.430 62.556 62.100 0.043 0.000 0.964 65 T CB 0.878 69.769 68.868 0.039 0.000 0.954 65 T HN 1.163 nan 8.240 nan 0.000 0.438 66 G N 3.626 112.394 108.800 -0.054 0.000 2.343 66 G HA2 0.037 3.997 3.960 -0.000 0.000 0.465 66 G HA3 0.037 3.997 3.960 -0.000 0.000 0.465 66 G C -0.327 174.519 174.900 -0.090 0.000 1.282 66 G CA -0.111 44.940 45.100 -0.081 0.000 0.996 66 G HN 0.728 nan 8.290 nan 0.000 0.521 67 N N -1.144 117.501 118.700 -0.091 0.000 1.842 67 N HA 0.062 4.802 4.740 -0.000 0.000 0.226 67 N C 0.736 176.196 175.510 -0.083 0.000 1.431 67 N CA -0.349 52.652 53.050 -0.082 0.000 0.722 67 N CB 0.666 39.117 38.487 -0.059 0.000 1.040 67 N HN 0.370 nan 8.380 nan 0.000 0.534 68 K N 1.206 121.553 120.400 -0.089 0.000 2.706 68 K HA 0.084 4.404 4.320 -0.000 0.000 0.290 68 K C 0.484 177.020 176.600 -0.105 0.000 1.063 68 K CA 0.395 56.629 56.287 -0.089 0.000 0.967 68 K CB -0.016 32.434 32.500 -0.082 0.000 1.157 68 K HN -0.058 nan 8.250 nan 0.000 0.476 69 D N -0.216 120.121 120.400 -0.106 0.000 2.354 69 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 69 D C 1.220 177.450 176.300 -0.117 0.000 0.970 69 D CA 1.249 55.186 54.000 -0.106 0.000 0.905 69 D CB -0.123 40.619 40.800 -0.097 0.000 0.903 69 D HN 0.466 nan 8.370 nan 0.000 0.508 70 A N 0.793 123.529 122.820 -0.140 0.000 1.832 70 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 70 A C 2.246 179.661 177.584 -0.280 0.000 1.242 70 A CA 1.474 53.390 52.037 -0.202 0.000 0.603 70 A CB -1.009 17.865 19.000 -0.209 0.000 0.902 70 A HN 0.213 nan 8.150 nan 0.000 0.455 71 A N -0.358 122.299 122.820 -0.272 0.000 1.930 71 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 71 A C 2.480 179.981 177.584 -0.139 0.000 1.175 71 A CA 1.992 53.871 52.037 -0.264 0.000 0.627 71 A CB -1.067 17.826 19.000 -0.180 0.000 0.815 71 A HN 1.078 nan 8.150 nan 0.000 0.443 72 A N 0.218 122.974 122.820 -0.107 0.000 1.883 72 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 72 A C 2.537 180.091 177.584 -0.049 0.000 1.186 72 A CA 2.471 54.470 52.037 -0.065 0.000 0.624 72 A CB -1.228 17.729 19.000 -0.071 0.000 0.822 72 A HN 1.107 nan 8.150 nan 0.000 0.444 73 A N -0.046 122.734 122.820 -0.067 0.000 1.849 73 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 73 A C 2.307 179.885 177.584 -0.010 0.000 1.202 73 A CA 3.097 55.111 52.037 -0.039 0.000 0.629 73 A CB -1.586 17.383 19.000 -0.051 0.000 0.834 73 A HN 1.122 nan 8.150 nan 0.000 0.447 74 V N -1.186 118.720 119.914 -0.013 0.000 2.453 74 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 74 V C 2.485 178.614 176.094 0.058 0.000 1.068 74 V CA 1.924 64.262 62.300 0.063 0.000 1.070 74 V CB -2.184 29.751 31.823 0.187 0.000 0.664 74 V HN 0.557 nan 8.190 nan 0.000 0.461 75 G N 0.392 109.210 108.800 0.029 0.000 2.485 75 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 75 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 75 G C 1.568 176.489 174.900 0.034 0.000 1.115 75 G CA 1.396 46.512 45.100 0.028 0.000 0.751 75 G HN 0.608 nan 8.290 nan 0.000 0.567 76 K N 0.487 120.907 120.400 0.034 0.000 2.190 76 K HA 0.470 4.790 4.320 -0.000 0.000 0.202 76 K C 2.642 179.265 176.600 0.038 0.000 1.045 76 K CA 1.163 57.474 56.287 0.039 0.000 0.976 76 K CB -0.763 31.761 32.500 0.040 0.000 0.849 76 K HN 0.070 nan 8.250 nan 0.000 0.468 77 A N 0.999 123.842 122.820 0.039 0.000 1.935 77 A HA -0.280 4.040 4.320 -0.000 0.000 0.224 77 A C 2.239 179.843 177.584 0.034 0.000 1.324 77 A CA 2.783 54.844 52.037 0.040 0.000 0.686 77 A CB -1.426 17.604 19.000 0.051 0.000 0.837 77 A HN 0.149 nan 8.150 nan 0.000 0.481 78 V N -0.505 119.430 119.914 0.034 0.000 2.233 78 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 78 V C 3.050 179.157 176.094 0.022 0.000 1.050 78 V CA 2.379 64.694 62.300 0.025 0.000 1.010 78 V CB -1.611 30.225 31.823 0.021 0.000 0.637 78 V HN 0.727 nan 8.190 nan 0.000 0.444 79 A N -0.396 122.440 122.820 0.026 0.000 1.892 79 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 79 A C 2.284 179.880 177.584 0.019 0.000 1.188 79 A CA 2.113 54.165 52.037 0.025 0.000 0.631 79 A CB -0.568 18.452 19.000 0.033 0.000 0.822 79 A HN 0.580 nan 8.150 nan 0.000 0.447 80 E N 0.527 120.740 120.200 0.022 0.000 2.002 80 E HA -0.243 4.107 4.350 -0.000 0.000 0.205 80 E C 2.264 178.871 176.600 0.011 0.000 1.020 80 E CA 1.786 58.196 56.400 0.017 0.000 0.856 80 E CB -0.422 29.293 29.700 0.025 0.000 0.788 80 E HN 0.671 nan 8.360 nan 0.000 0.477 81 R N 0.342 120.851 120.500 0.014 0.000 2.091 81 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 81 R C 2.450 178.755 176.300 0.008 0.000 1.136 81 R CA 1.379 57.486 56.100 0.011 0.000 0.959 81 R CB -0.669 29.639 30.300 0.013 0.000 0.856 81 R HN 0.215 nan 8.270 nan 0.000 0.437 82 A N 1.650 124.476 122.820 0.009 0.000 2.019 82 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 82 A C 1.808 179.396 177.584 0.006 0.000 1.164 82 A CA 0.909 52.950 52.037 0.007 0.000 0.644 82 A CB -0.195 18.811 19.000 0.009 0.000 0.805 82 A HN 0.198 nan 8.150 nan 0.000 0.449 83 L N 0.929 122.155 121.223 0.005 0.000 2.978 83 L HA 0.066 4.406 4.340 -0.000 0.000 0.239 83 L C 1.891 178.758 176.870 -0.004 0.000 1.293 83 L CA -0.011 54.830 54.840 0.002 0.000 1.085 83 L CB -0.090 41.971 42.059 0.003 0.000 1.432 83 L HN 0.540 nan 8.230 nan 0.000 0.512 84 E N 1.457 121.656 120.200 -0.003 0.000 2.147 84 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 84 E C 1.304 177.898 176.600 -0.010 0.000 1.005 84 E CA 1.807 58.204 56.400 -0.006 0.000 0.810 84 E CB -0.087 29.612 29.700 -0.002 0.000 0.736 84 E HN 0.449 nan 8.360 nan 0.000 0.460 85 K N 1.052 121.448 120.400 -0.007 0.000 1.987 85 K HA -0.086 4.234 4.320 -0.000 0.000 0.216 85 K C 2.535 179.126 176.600 -0.014 0.000 1.051 85 K CA 1.746 58.028 56.287 -0.009 0.000 0.942 85 K CB -1.218 31.278 32.500 -0.005 0.000 0.722 85 K HN 0.326 nan 8.250 nan 0.000 0.444 86 G N 1.702 110.493 108.800 -0.015 0.000 2.479 86 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 86 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 86 G C 1.527 176.403 174.900 -0.041 0.000 1.115 86 G CA 1.122 46.208 45.100 -0.022 0.000 0.757 86 G HN 0.441 nan 8.290 nan 0.000 0.560 87 I N -0.169 120.373 120.570 -0.047 0.000 2.065 87 I HA -0.246 3.924 4.170 -0.000 0.000 0.236 87 I C 2.382 178.446 176.117 -0.088 0.000 1.028 87 I CA 2.533 63.788 61.300 -0.075 0.000 1.299 87 I CB -0.608 37.358 38.000 -0.057 0.000 1.015 87 I HN 0.075 nan 8.210 nan 0.000 0.396 88 K N 0.397 120.763 120.400 -0.057 0.000 2.211 88 K HA -0.247 4.073 4.320 -0.000 0.000 0.204 88 K C 1.450 178.021 176.600 -0.049 0.000 1.047 88 K CA 1.917 58.175 56.287 -0.050 0.000 0.935 88 K CB -0.340 32.143 32.500 -0.028 0.000 0.728 88 K HN 0.447 nan 8.250 nan 0.000 0.452 89 D N 0.375 120.749 120.400 -0.044 0.000 2.403 89 D HA -0.046 4.594 4.640 -0.000 0.000 0.227 89 D C -0.474 175.800 176.300 -0.043 0.000 0.995 89 D CA 0.580 54.560 54.000 -0.034 0.000 0.928 89 D CB -0.012 40.774 40.800 -0.024 0.000 0.887 89 D HN 0.009 nan 8.370 nan 0.000 0.529 90 V N 0.201 120.067 119.914 -0.079 0.000 3.814 90 V HA -0.259 3.861 4.120 -0.000 0.000 0.480 90 V C 1.010 177.067 176.094 -0.062 0.000 0.682 90 V CA 0.447 62.685 62.300 -0.104 0.000 1.959 90 V CB -1.625 30.169 31.823 -0.048 0.000 2.372 90 V HN 0.125 nan 8.190 nan 0.000 0.501 91 S N 3.280 118.921 115.700 -0.097 0.000 2.713 91 S HA 0.965 5.435 4.470 -0.000 0.000 0.213 91 S C -0.293 174.401 174.600 0.156 0.000 1.176 91 S CA 0.461 58.667 58.200 0.009 0.000 1.256 91 S CB 0.897 64.084 63.200 -0.023 0.000 0.951 91 S HN 1.643 nan 8.310 nan 0.000 0.506 92 F N 1.059 121.018 119.950 0.014 0.000 2.822 92 F HA 0.260 4.787 4.527 -0.000 0.000 0.323 92 F C -2.563 173.319 175.800 0.138 0.000 1.133 92 F CA -1.030 57.051 58.000 0.134 0.000 0.941 92 F CB 0.775 39.837 39.000 0.102 0.000 1.263 92 F HN 0.596 nan 8.300 nan 0.000 0.451 93 D N 4.076 123.982 120.400 -0.823 0.000 2.505 93 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 93 D C -1.254 174.298 176.300 -1.247 0.000 1.082 93 D CA -0.635 53.011 54.000 -0.590 0.000 0.839 93 D CB 2.252 42.927 40.800 -0.208 0.000 1.317 93 D HN 0.796 nan 8.370 nan 0.000 0.497 94 R N 2.389 122.538 120.500 -0.586 0.000 2.215 94 R HA 0.293 4.633 4.340 -0.000 0.000 0.337 94 R C 0.848 177.130 176.300 -0.030 0.000 1.010 94 R CA -0.694 55.255 56.100 -0.252 0.000 0.871 94 R CB 1.313 31.714 30.300 0.167 0.000 1.134 94 R HN 0.374 nan 8.270 nan 0.000 0.477 95 S N 3.477 119.186 115.700 0.015 0.000 2.434 95 S HA -0.312 4.158 4.470 -0.000 0.000 0.250 95 S C 1.712 176.411 174.600 0.165 0.000 1.102 95 S CA 2.654 60.937 58.200 0.138 0.000 1.104 95 S CB -0.545 62.755 63.200 0.167 0.000 0.957 95 S HN 1.162 nan 8.310 nan 0.000 0.456 96 G N -1.055 107.833 108.800 0.147 0.000 3.078 96 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.227 96 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.227 96 G C 0.768 175.792 174.900 0.206 0.000 1.306 96 G CA 0.883 46.096 45.100 0.187 0.000 0.841 96 G HN 0.661 nan 8.290 nan 0.000 0.530 97 F N -0.925 119.075 119.950 0.084 0.000 1.855 97 F HA 0.501 5.028 4.527 -0.000 0.000 0.228 97 F C 0.557 176.406 175.800 0.080 0.000 1.236 97 F CA 0.438 58.479 58.000 0.069 0.000 1.308 97 F CB 0.402 39.431 39.000 0.049 0.000 1.877 97 F HN 0.109 nan 8.300 nan 0.000 0.272 98 Q N 0.034 120.037 119.800 0.338 0.000 2.377 98 Q HA 0.236 4.576 4.340 -0.000 0.000 0.271 98 Q C -1.807 174.340 176.000 0.245 0.000 1.077 98 Q CA -0.673 55.276 55.803 0.243 0.000 0.820 98 Q CB 2.225 31.087 28.738 0.206 0.000 1.347 98 Q HN 0.369 nan 8.270 nan 0.000 0.444 99 Y N 3.950 124.318 120.300 0.114 0.000 2.931 99 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 99 Y C -1.109 174.874 175.900 0.139 0.000 1.115 99 Y CA -0.191 57.964 58.100 0.091 0.000 1.283 99 Y CB -0.094 38.398 38.460 0.055 0.000 1.215 99 Y HN 0.515 nan 8.280 nan 0.000 0.534 100 H N 2.473 121.397 119.070 -0.242 0.000 3.079 100 H HA 0.437 4.993 4.556 -0.000 0.000 0.356 100 H C 0.605 175.816 175.328 -0.194 0.000 1.221 100 H CA 0.014 55.931 56.048 -0.219 0.000 1.185 100 H CB 1.491 31.212 29.762 -0.070 0.000 1.882 100 H HN 0.702 nan 8.280 nan 0.000 0.543 101 G N 4.610 112.830 108.800 -0.966 0.000 2.672 101 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.332 101 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.332 101 G C 1.336 176.056 174.900 -0.300 0.000 1.213 101 G CA 1.171 45.887 45.100 -0.640 0.000 0.980 101 G HN 0.780 nan 8.290 nan 0.000 0.548 102 R N 0.438 120.841 120.500 -0.162 0.000 2.143 102 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 102 R C 3.000 179.241 176.300 -0.097 0.000 1.126 102 R CA 3.973 60.015 56.100 -0.097 0.000 0.927 102 R CB -0.763 29.513 30.300 -0.039 0.000 0.860 102 R HN 1.058 nan 8.270 nan 0.000 0.433 103 V N -1.195 118.667 119.914 -0.087 0.000 2.594 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 103 V C 2.267 178.257 176.094 -0.173 0.000 1.069 103 V CA 2.144 64.402 62.300 -0.069 0.000 1.082 103 V CB -0.800 31.021 31.823 -0.003 0.000 0.680 103 V HN 0.447 nan 8.190 nan 0.000 0.469 104 Q N 1.063 120.647 119.800 -0.361 0.000 2.020 104 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 104 Q C 2.313 178.185 176.000 -0.214 0.000 0.982 104 Q CA 2.367 57.873 55.803 -0.496 0.000 0.838 104 Q CB -0.570 27.817 28.738 -0.585 0.000 0.899 104 Q HN 0.688 nan 8.270 nan 0.000 0.423 105 A N 1.161 123.874 122.820 -0.178 0.000 1.978 105 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 105 A C 2.023 179.572 177.584 -0.058 0.000 1.170 105 A CA 1.308 53.280 52.037 -0.108 0.000 0.636 105 A CB -0.783 18.150 19.000 -0.111 0.000 0.810 105 A HN 0.558 nan 8.150 nan 0.000 0.448 106 L N -0.653 120.541 121.223 -0.048 0.000 2.023 106 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 106 L C 2.719 179.607 176.870 0.031 0.000 1.073 106 L CA 2.297 57.136 54.840 -0.002 0.000 0.745 106 L CB -1.457 40.610 42.059 0.014 0.000 0.900 106 L HN 0.398 nan 8.230 nan 0.000 0.435 107 A N 1.040 123.888 122.820 0.047 0.000 1.845 107 A HA -0.282 4.038 4.320 -0.000 0.000 0.215 107 A C 1.785 179.442 177.584 0.122 0.000 1.195 107 A CA 2.025 54.134 52.037 0.120 0.000 0.616 107 A CB -1.099 18.050 19.000 0.248 0.000 0.832 107 A HN 0.669 nan 8.150 nan 0.000 0.443 108 D N 0.254 120.706 120.400 0.087 0.000 2.182 108 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 108 D C 1.621 177.959 176.300 0.063 0.000 0.986 108 D CA 1.410 55.456 54.000 0.077 0.000 0.847 108 D CB -0.528 40.292 40.800 0.035 0.000 0.942 108 D HN 0.415 nan 8.370 nan 0.000 0.467 109 A N 0.405 123.249 122.820 0.040 0.000 2.076 109 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 109 A C 2.338 179.953 177.584 0.052 0.000 1.160 109 A CA 1.979 54.035 52.037 0.032 0.000 0.653 109 A CB -0.743 18.267 19.000 0.017 0.000 0.801 109 A HN 0.415 nan 8.150 nan 0.000 0.455 110 A N -0.665 122.202 122.820 0.078 0.000 1.924 110 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 110 A C 2.079 179.731 177.584 0.115 0.000 1.198 110 A CA 0.709 52.798 52.037 0.087 0.000 0.657 110 A CB -0.344 18.715 19.000 0.098 0.000 0.852 110 A HN 0.444 nan 8.150 nan 0.000 0.454 111 R N 1.093 121.699 120.500 0.177 0.000 2.185 111 R HA -0.128 4.212 4.340 -0.000 0.000 0.247 111 R C -0.161 176.216 176.300 0.130 0.000 1.159 111 R CA 1.262 57.494 56.100 0.221 0.000 0.988 111 R CB -0.374 30.050 30.300 0.206 0.000 0.871 111 R HN 0.690 nan 8.270 nan 0.000 0.458 112 E N 1.025 121.277 120.200 0.087 0.000 2.105 112 E HA 0.281 4.631 4.350 -0.000 0.000 0.285 112 E C -0.151 176.478 176.600 0.048 0.000 1.055 112 E CA 0.201 56.636 56.400 0.059 0.000 0.843 112 E CB 0.979 30.705 29.700 0.043 0.000 1.067 112 E HN 0.200 nan 8.360 nan 0.000 0.398 113 A N 2.386 125.232 122.820 0.042 0.000 2.648 113 A HA 0.016 4.336 4.320 -0.000 0.000 0.297 113 A C 0.511 178.109 177.584 0.022 0.000 1.467 113 A CA 0.692 52.746 52.037 0.029 0.000 0.731 113 A CB -1.849 17.165 19.000 0.024 0.000 1.085 113 A HN 1.386 nan 8.150 nan 0.000 0.437 114 G N -1.742 107.070 108.800 0.020 0.000 2.325 114 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 114 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 114 G C -0.161 174.713 174.900 -0.043 0.000 1.448 114 G CA -0.288 44.809 45.100 -0.005 0.000 0.838 114 G HN 1.902 nan 8.290 nan 0.000 0.579 115 L N -0.104 121.049 121.223 -0.117 0.000 3.543 115 L HA -0.140 4.200 4.340 -0.000 0.000 0.591 115 L C 0.253 176.874 176.870 -0.415 0.000 1.028 115 L CA 0.088 54.742 54.840 -0.310 0.000 1.086 115 L CB 0.065 41.894 42.059 -0.384 0.000 1.124 115 L HN 0.789 nan 8.230 nan 0.000 0.705 116 Q N 3.424 123.064 119.800 -0.268 0.000 2.296 116 Q HA 0.264 4.604 4.340 -0.000 0.000 0.263 116 Q C -0.392 175.469 176.000 -0.232 0.000 1.026 116 Q CA 0.329 56.043 55.803 -0.148 0.000 0.912 116 Q CB 0.617 29.319 28.738 -0.062 0.000 1.198 116 Q HN 0.398 nan 8.270 nan 0.000 0.407 117 F N 0.000 119.971 119.950 0.035 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.024 58.000 0.040 0.000 1.383 117 F CB 0.000 39.027 39.000 0.044 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574