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 3bbx_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 0.256 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 0.174 120.662 120.400 0.147 0.000 2.388 2 D HA 0.213 4.853 4.640 -0.000 0.000 0.208 2 D C 1.165 177.511 176.300 0.078 0.000 1.035 2 D CA 0.642 54.725 54.000 0.138 0.000 0.875 2 D CB 0.131 41.004 40.800 0.123 0.000 0.984 2 D HN 0.458 nan 8.370 nan 0.000 0.508 3 K N 1.427 121.859 120.400 0.052 0.000 1.965 3 K HA -0.120 4.200 4.320 -0.000 0.000 0.218 3 K C 1.887 178.509 176.600 0.038 0.000 1.048 3 K CA 1.486 57.793 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 0.092 nan 8.250 nan 0.000 0.444 4 K N -0.345 120.079 120.400 0.041 0.000 2.160 4 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 4 K C 0.113 176.739 176.600 0.042 0.000 1.047 4 K CA 1.151 57.461 56.287 0.038 0.000 0.930 4 K CB 0.065 32.590 32.500 0.041 0.000 0.720 4 K HN 0.116 nan 8.250 nan 0.000 0.450 5 S N -4.480 111.254 115.700 0.058 0.000 2.656 5 S HA 0.575 5.045 4.470 -0.000 0.000 0.265 5 S C -1.393 173.245 174.600 0.063 0.000 1.132 5 S CA -0.336 57.894 58.200 0.051 0.000 0.819 5 S CB 1.397 64.621 63.200 0.041 0.000 1.119 5 S HN 0.167 nan 8.310 nan 0.000 0.476 6 A N 0.530 123.374 122.820 0.041 0.000 2.334 6 A HA 0.314 4.634 4.320 -0.000 0.000 0.184 6 A C 0.668 178.257 177.584 0.009 0.000 1.594 6 A CA -0.155 51.904 52.037 0.036 0.000 1.162 6 A CB 0.128 19.148 19.000 0.034 0.000 1.426 6 A HN 0.534 nan 8.150 nan 0.000 0.494 7 R N 0.373 120.877 120.500 0.008 0.000 3.425 7 R HA 0.140 4.480 4.340 -0.000 0.000 0.213 7 R C -0.821 175.470 176.300 -0.016 0.000 1.890 7 R CA 0.468 56.566 56.100 -0.003 0.000 1.589 7 R CB -0.995 29.306 30.300 0.002 0.000 1.095 7 R HN 0.374 nan 8.270 nan 0.000 0.547 8 I N -0.854 119.695 120.570 -0.034 0.000 2.797 8 I HA 0.185 4.355 4.170 -0.000 0.000 0.307 8 I C 1.735 177.797 176.117 -0.092 0.000 1.033 8 I CA -1.189 60.071 61.300 -0.066 0.000 1.071 8 I CB 1.655 39.598 38.000 -0.095 0.000 1.255 8 I HN -0.130 nan 8.210 nan 0.000 0.445 9 R N 2.322 122.766 120.500 -0.093 0.000 2.350 9 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 9 R C 1.777 178.011 176.300 -0.111 0.000 1.182 9 R CA 1.479 57.527 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 1.535 124.323 122.820 -0.053 0.000 2.169 11 A HA 0.002 4.322 4.320 -0.000 0.000 0.210 11 A C 2.188 179.768 177.584 -0.008 0.000 1.168 11 A CA 0.651 52.679 52.037 -0.015 0.000 0.813 11 A CB -0.324 18.670 19.000 -0.011 0.000 0.861 11 A HN 0.499 nan 8.150 nan 0.000 0.481 12 T N -0.534 114.009 114.554 -0.019 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 0.462 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 2.921 179.241 176.300 0.034 0.000 1.035 13 R CA 0.785 56.890 56.100 0.009 0.000 1.004 13 R CB -0.765 29.566 30.300 0.052 0.000 0.917 13 R HN 0.502 nan 8.270 nan 0.000 0.462 14 A N 1.175 124.032 122.820 0.061 0.000 2.084 14 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 14 A C 1.299 178.906 177.584 0.038 0.000 1.161 14 A CA 1.182 53.262 52.037 0.072 0.000 0.653 14 A CB -0.269 18.766 19.000 0.058 0.000 0.802 14 A HN 0.022 nan 8.150 nan 0.000 0.457 15 R N -0.431 120.077 120.500 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 -0.017 56.083 56.100 -0.001 0.000 1.518 15 R CB -0.361 29.935 30.300 -0.007 0.000 1.342 15 R HN 0.394 nan 8.270 nan 0.000 0.706 16 R N 0.480 120.968 120.500 -0.019 0.000 2.275 16 R HA 0.030 4.370 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 0.745 56.811 56.100 -0.056 0.000 1.016 16 R CB -0.071 30.176 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 -0.151 4.169 4.320 -0.000 0.000 0.208 17 K C 0.106 176.699 176.600 -0.012 0.000 1.047 17 K CA 1.205 57.490 56.287 -0.004 0.000 0.928 17 K CB -0.389 32.113 32.500 0.003 0.000 0.716 17 K HN 0.200 nan 8.250 nan 0.000 0.446 18 L N -0.548 120.664 121.223 -0.017 0.000 2.395 18 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 18 L C 0.868 177.722 176.870 -0.026 0.000 1.133 18 L CA -0.049 54.780 54.840 -0.019 0.000 0.812 18 L CB 0.949 42.997 42.059 -0.018 0.000 1.125 18 L HN 0.506 nan 8.230 nan 0.000 0.452 19 Q N -0.408 119.378 119.800 -0.023 0.000 1.907 19 Q HA -0.344 3.996 4.340 -0.000 0.000 0.186 19 Q C 1.510 177.493 176.000 -0.028 0.000 2.907 19 Q CA 2.216 58.004 55.803 -0.026 0.000 0.280 19 Q CB -1.170 27.549 28.738 -0.032 0.000 0.444 19 Q HN 0.908 nan 8.270 nan 0.000 0.393 20 E N 1.608 121.784 120.200 -0.040 0.000 2.171 20 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 20 E C 1.807 178.391 176.600 -0.026 0.000 0.997 20 E CA 1.252 57.626 56.400 -0.043 0.000 0.810 20 E CB -0.439 29.218 29.700 -0.072 0.000 0.738 20 E HN 0.510 nan 8.360 nan 0.000 0.467 21 L N -0.196 121.014 121.223 -0.020 0.000 3.799 21 L HA -0.404 3.936 4.340 -0.000 0.000 0.053 21 L C 2.010 178.878 176.870 -0.003 0.000 3.965 21 L CA 2.894 57.729 54.840 -0.009 0.000 1.118 21 L CB -1.825 40.229 42.059 -0.008 0.000 3.270 21 L HN 0.367 nan 8.230 nan 0.000 0.734 22 G N 0.166 108.964 108.800 -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 0.797 175.701 174.900 0.007 0.000 1.095 22 G CA 1.432 46.533 45.100 0.001 0.000 0.738 22 G HN 1.199 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 0.447 4.767 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 0.845 52.890 52.037 0.014 0.000 0.775 23 A CB -0.371 18.618 19.000 -0.019 0.000 0.973 23 A HN 0.748 nan 8.150 nan 0.000 0.516 24 T N 1.468 116.062 114.554 0.066 0.000 2.934 24 T HA 0.730 5.080 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 -0.905 61.245 62.100 0.083 0.000 1.041 24 T CB 1.205 70.103 68.868 0.050 0.000 1.042 24 T HN 0.888 nan 8.240 nan 0.000 0.505 25 R N 1.317 121.909 120.500 0.154 0.000 2.960 25 R HA 0.609 4.949 4.340 -0.000 0.000 0.249 25 R C -0.593 175.754 176.300 0.079 0.000 1.192 25 R CA -0.986 55.229 56.100 0.192 0.000 1.035 25 R CB 0.407 30.852 30.300 0.243 0.000 1.234 25 R HN 0.555 nan 8.270 nan 0.000 0.493 26 L N -0.183 121.052 121.223 0.019 0.000 2.609 26 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 26 L C 1.251 178.138 176.870 0.027 0.000 1.064 26 L CA 0.802 55.650 54.840 0.012 0.000 0.873 26 L CB 0.104 42.156 42.059 -0.012 0.000 1.139 26 L HN 0.814 nan 8.230 nan 0.000 0.490 27 V N -2.173 117.754 119.914 0.023 0.000 0.631 27 V HA -0.396 3.724 4.120 -0.000 0.000 0.092 27 V C 0.655 176.795 176.094 0.077 0.000 1.502 27 V CA 0.882 63.211 62.300 0.049 0.000 3.284 27 V CB -1.540 30.304 31.823 0.036 0.000 0.547 27 V HN 0.010 nan 8.190 nan 0.000 0.554 28 V N 0.466 120.439 119.914 0.098 0.000 3.576 28 V HA -0.056 4.064 4.120 -0.000 0.000 0.511 28 V C -0.464 175.776 176.094 0.244 0.000 0.682 28 V CA 1.172 63.562 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 1.236 nan 8.190 nan 0.000 0.511 29 H N 3.330 122.478 119.070 0.130 0.000 2.834 29 H HA 0.715 5.271 4.556 -0.000 0.000 0.369 29 H C 0.562 175.966 175.328 0.127 0.000 1.174 29 H CA -0.497 55.616 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 -0.080 120.263 120.500 -0.260 0.000 1.986 30 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 30 R C -0.237 175.988 176.300 -0.125 0.000 1.376 30 R CA 0.801 56.802 56.100 -0.165 0.000 1.075 30 R CB -0.551 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 -0.260 0.000 1.910 31 T HA -0.130 4.220 4.350 -0.000 0.000 0.585 31 T C -2.018 172.712 174.700 0.050 0.000 0.906 31 T CA -0.065 61.989 62.100 -0.078 0.000 3.110 31 T CB -0.387 68.504 68.868 0.038 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 1.723 179.054 177.300 0.051 0.000 1.116 32 P CA 2.451 65.562 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 -2.539 118.033 120.500 0.119 0.000 2.061 33 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 33 R C 1.293 177.594 176.300 0.001 0.000 1.140 33 R CA 1.329 57.477 56.100 0.080 0.000 0.940 33 R CB -0.545 29.860 30.300 0.175 0.000 0.839 33 R HN 0.432 nan 8.270 nan 0.000 0.429 34 H N -1.726 117.381 119.070 0.060 0.000 3.330 34 H HA 0.219 4.775 4.556 -0.000 0.000 0.229 34 H C 1.160 176.531 175.328 0.070 0.000 1.635 34 H CA -0.353 55.700 56.048 0.007 0.000 1.676 34 H CB 0.495 30.167 29.762 -0.150 0.000 1.440 34 H HN -0.004 nan 8.280 nan 0.000 0.967 35 I N -4.809 115.893 120.570 0.221 0.000 5.139 35 I HA 0.211 4.381 4.170 -0.000 0.000 0.334 35 I C -0.484 175.876 176.117 0.405 0.000 1.217 35 I CA -0.239 61.209 61.300 0.247 0.000 1.448 35 I CB -0.269 37.796 38.000 0.108 0.000 1.538 35 I HN 0.525 nan 8.210 nan 0.000 0.527 36 Y N 1.917 122.302 120.300 0.141 0.000 2.637 36 Y HA -0.017 4.533 4.550 -0.000 0.000 0.390 36 Y C 1.194 177.145 175.900 0.084 0.000 1.650 36 Y CA 1.613 59.776 58.100 0.106 0.000 1.402 36 Y CB -1.694 36.829 38.460 0.105 0.000 1.942 36 Y HN 0.651 nan 8.280 nan 0.000 0.305 37 A N -0.814 122.153 122.820 0.245 0.000 2.757 37 A HA 0.459 4.779 4.320 -0.000 0.000 0.124 37 A C -0.126 177.518 177.584 0.100 0.000 1.463 37 A CA 0.900 53.021 52.037 0.139 0.000 2.270 37 A CB -0.512 18.545 19.000 0.095 0.000 2.291 37 A HN 1.857 nan 8.150 nan 0.000 0.989 38 Q N -0.480 119.368 119.800 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 0.588 56.425 55.803 0.056 0.000 0.242 38 Q CB -1.229 27.541 28.738 0.054 0.000 0.584 38 Q HN 1.371 nan 8.270 nan 0.000 0.322 39 V N 5.082 125.016 119.914 0.034 0.000 2.525 39 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 39 V C 0.091 176.201 176.094 0.027 0.000 1.034 39 V CA -0.400 61.919 62.300 0.031 0.000 0.863 39 V CB 1.516 33.355 31.823 0.025 0.000 0.999 39 V HN 0.720 nan 8.190 nan 0.000 0.423 40 I N 2.261 122.849 120.570 0.029 0.000 3.002 40 I HA 0.948 5.118 4.170 -0.000 0.000 0.310 40 I C 0.232 176.365 176.117 0.027 0.000 1.087 40 I CA -1.134 60.181 61.300 0.024 0.000 1.017 40 I CB 1.776 39.788 38.000 0.020 0.000 1.226 40 I HN 0.637 nan 8.210 nan 0.000 0.443 41 A N 4.872 127.705 122.820 0.021 0.000 2.425 41 A HA 0.464 4.784 4.320 -0.000 0.000 0.242 41 A C -1.358 176.241 177.584 0.025 0.000 1.077 41 A CA -0.650 51.399 52.037 0.020 0.000 0.781 41 A CB -0.968 18.040 19.000 0.013 0.000 1.020 41 A HN 0.794 nan 8.150 nan 0.000 0.494 42 P HA -0.255 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 2.613 65.730 63.100 0.029 0.000 1.042 42 P CB 0.061 31.772 31.700 0.019 0.000 0.716 43 N N -3.098 115.611 118.700 0.015 0.000 2.149 43 N HA 0.125 4.865 4.740 -0.000 0.000 0.229 43 N C 1.700 177.215 175.510 0.008 0.000 1.284 43 N CA 0.697 53.754 53.050 0.012 0.000 0.864 43 N CB -0.868 37.624 38.487 0.009 0.000 1.169 43 N HN 0.228 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 0.308 175.211 174.900 0.005 0.000 1.132 44 G CA 0.851 45.955 45.100 0.005 0.000 0.782 44 G HN 0.255 nan 8.290 nan 0.000 0.538 45 S N -0.179 115.525 115.700 0.007 0.000 2.787 45 S HA 0.203 4.673 4.470 -0.000 0.000 0.140 45 S C 0.652 175.257 174.600 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 0.906 121.110 120.200 0.008 0.000 2.472 46 E HA -0.038 4.312 4.350 -0.000 0.000 0.200 46 E C 1.680 178.284 176.600 0.007 0.000 1.046 46 E CA 0.851 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 -0.481 119.437 119.914 0.006 0.000 3.394 47 V HA 0.199 4.319 4.120 -0.000 0.000 0.340 47 V C 0.592 176.690 176.094 0.007 0.000 1.174 47 V CA 0.170 62.474 62.300 0.006 0.000 1.368 47 V CB -1.432 30.394 31.823 0.005 0.000 1.111 47 V HN 0.010 nan 8.190 nan 0.000 0.420 48 L N -0.171 121.058 121.223 0.009 0.000 2.341 48 L HA 0.959 5.299 4.340 -0.000 0.000 0.254 48 L C -0.715 176.163 176.870 0.014 0.000 1.040 48 L CA -0.725 54.122 54.840 0.011 0.000 0.837 48 L CB 2.398 44.464 42.059 0.011 0.000 1.425 48 L HN 0.102 nan 8.230 nan 0.000 0.414 49 V N 0.026 119.949 119.914 0.015 0.000 3.276 49 V HA 0.825 4.945 4.120 -0.000 0.000 0.288 49 V C -1.291 174.815 176.094 0.021 0.000 1.727 49 V CA 0.228 62.540 62.300 0.020 0.000 1.022 49 V CB 1.774 33.609 31.823 0.020 0.000 1.162 49 V HN 1.050 nan 8.190 nan 0.000 0.483 50 A N 0.735 123.572 122.820 0.027 0.000 3.389 50 A HA 1.118 5.438 4.320 -0.000 0.000 0.179 50 A C -0.231 177.372 177.584 0.031 0.000 0.848 50 A CA 0.105 52.159 52.037 0.027 0.000 1.090 50 A CB 0.745 19.763 19.000 0.030 0.000 1.808 50 A HN 2.485 nan 8.150 nan 0.000 0.715 51 A N -0.919 121.922 122.820 0.035 0.000 2.549 51 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 51 A C 0.262 177.868 177.584 0.036 0.000 1.061 51 A CA 0.402 52.459 52.037 0.033 0.000 0.690 51 A CB 0.772 19.783 19.000 0.019 0.000 1.287 51 A HN 1.689 nan 8.150 nan 0.000 0.402 52 S N 0.539 116.251 115.700 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 59.370 58.200 -0.034 0.000 1.904 52 S CB -1.013 62.099 63.200 -0.146 0.000 0.492 52 S HN 1.482 nan 8.310 nan 0.000 0.431 53 T N -0.397 114.072 114.554 -0.142 0.000 3.054 53 T HA 0.175 4.525 4.350 -0.000 0.000 0.259 53 T C 0.798 175.478 174.700 -0.034 0.000 1.092 53 T CA 0.312 62.369 62.100 -0.072 0.000 1.121 53 T CB -1.477 67.351 68.868 -0.066 0.000 0.912 53 T HN 1.552 nan 8.240 nan 0.000 0.489 54 V N 1.671 121.563 119.914 -0.036 0.000 5.791 54 V HA -0.326 3.794 4.120 -0.000 0.000 0.239 54 V C 1.218 177.302 176.094 -0.015 0.000 0.714 54 V CA 0.535 62.825 62.300 -0.015 0.000 0.851 54 V CB -2.752 29.066 31.823 -0.008 0.000 0.957 54 V HN 0.784 nan 8.190 nan 0.000 0.419 55 E N 2.551 122.745 120.200 -0.010 0.000 2.028 55 E HA -0.257 4.093 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 57.903 56.400 -0.014 0.000 0.882 55 E CB -0.084 29.615 29.700 -0.002 0.000 0.794 55 E HN 0.800 nan 8.360 nan 0.000 0.488 56 K N 1.452 121.841 120.400 -0.019 0.000 2.484 56 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 56 K C -0.169 176.413 176.600 -0.029 0.000 1.013 56 K CA 0.957 57.230 56.287 -0.024 0.000 1.029 56 K CB 1.180 33.670 32.500 -0.016 0.000 0.902 56 K HN 0.434 nan 8.250 nan 0.000 0.481 57 A N 3.825 126.620 122.820 -0.041 0.000 1.889 57 A HA 0.026 4.346 4.320 -0.000 0.000 0.204 57 A C 1.184 178.734 177.584 -0.056 0.000 1.739 57 A CA 0.376 52.386 52.037 -0.043 0.000 1.589 57 A CB -0.418 18.552 19.000 -0.050 0.000 1.485 57 A HN 0.684 nan 8.150 nan 0.000 0.472 58 I N -3.076 117.446 120.570 -0.081 0.000 3.673 58 I HA 0.736 4.906 4.170 -0.000 0.000 0.281 58 I C 1.471 177.543 176.117 -0.076 0.000 1.182 58 I CA 0.653 61.902 61.300 -0.086 0.000 1.391 58 I CB 0.387 38.309 38.000 -0.130 0.000 1.383 58 I HN 0.346 nan 8.210 nan 0.000 0.456 59 A N 2.159 124.928 122.820 -0.085 0.000 3.515 59 A HA 0.456 4.776 4.320 -0.000 0.000 0.195 59 A C 1.439 178.993 177.584 -0.050 0.000 1.726 59 A CA 0.731 52.728 52.037 -0.066 0.000 1.882 59 A CB -0.215 18.740 19.000 -0.076 0.000 1.472 59 A HN 0.470 nan 8.150 nan 0.000 0.476 60 E N -1.645 118.529 120.200 -0.044 0.000 2.444 60 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 60 E C 1.007 177.591 176.600 -0.028 0.000 0.847 60 E CA 0.218 56.600 56.400 -0.030 0.000 1.142 60 E CB -0.044 29.643 29.700 -0.021 0.000 1.125 60 E HN 0.535 nan 8.360 nan 0.000 0.521 61 Q N 1.876 121.657 119.800 -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 1.652 122.840 121.223 -0.060 0.000 3.634 62 L HA -0.178 4.162 4.340 -0.000 0.000 0.647 62 L C -0.493 176.309 176.870 -0.113 0.000 1.199 62 L CA 0.635 55.421 54.840 -0.090 0.000 1.027 62 L CB -0.722 41.311 42.059 -0.043 0.000 1.511 62 L HN 0.321 nan 8.230 nan 0.000 0.855 63 K N 3.662 123.966 120.400 -0.159 0.000 2.036 63 K HA 0.122 4.442 4.320 -0.000 0.000 0.246 63 K C -1.035 175.455 176.600 -0.184 0.000 1.148 63 K CA 0.736 56.938 56.287 -0.141 0.000 1.200 63 K CB -0.548 31.869 32.500 -0.139 0.000 0.964 63 K HN 0.471 nan 8.250 nan 0.000 0.364 64 Y N 1.091 121.367 120.300 -0.039 0.000 2.504 64 Y HA 0.273 4.823 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 2.417 40.851 38.460 -0.043 0.000 1.282 64 Y HN 0.334 nan 8.280 nan 0.000 0.454 65 T N 2.541 117.203 114.554 0.180 0.000 2.840 65 T HA 0.748 5.098 4.350 -0.000 0.000 0.287 65 T C -0.359 174.321 174.700 -0.035 0.000 0.991 65 T CA 0.430 62.556 62.100 0.043 0.000 0.964 65 T CB 0.876 69.768 68.868 0.039 0.000 0.954 65 T HN 1.162 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 -0.328 174.519 174.900 -0.090 0.000 1.282 66 G CA -0.112 44.939 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 0.735 176.195 175.510 -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 0.369 nan 8.380 nan 0.000 0.534 68 K N 1.206 121.552 120.400 -0.089 0.000 2.706 68 K HA 0.084 4.404 4.320 -0.000 0.000 0.290 68 K C 0.483 177.020 176.600 -0.105 0.000 1.063 68 K CA 0.396 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 -0.215 120.121 120.400 -0.106 0.000 2.354 69 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 69 D C 1.219 177.449 176.300 -0.117 0.000 0.970 69 D CA 1.246 55.182 54.000 -0.106 0.000 0.905 69 D CB -0.122 40.620 40.800 -0.097 0.000 0.903 69 D HN 0.466 nan 8.370 nan 0.000 0.508 70 A N 0.795 123.531 122.820 -0.140 0.000 1.832 70 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 70 A C 2.246 179.662 177.584 -0.280 0.000 1.242 70 A CA 1.476 53.392 52.037 -0.202 0.000 0.603 70 A CB -1.011 17.864 19.000 -0.209 0.000 0.902 70 A HN 0.213 nan 8.150 nan 0.000 0.455 71 A N -0.361 122.296 122.820 -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 1.993 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 1.079 nan 8.150 nan 0.000 0.443 72 A N 0.218 122.973 122.820 -0.107 0.000 1.883 72 A HA 0.064 4.384 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 2.470 54.468 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 1.106 nan 8.150 nan 0.000 0.444 73 A N -0.045 122.735 122.820 -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 1.121 nan 8.150 nan 0.000 0.447 74 V N -1.185 118.722 119.914 -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 1.923 64.261 62.300 0.063 0.000 1.070 74 V CB -2.184 29.751 31.823 0.188 0.000 0.664 74 V HN 0.558 nan 8.190 nan 0.000 0.461 75 G N 0.395 109.212 108.800 0.029 0.000 2.485 75 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.221 75 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.221 75 G C 1.569 176.489 174.900 0.034 0.000 1.115 75 G CA 1.398 46.515 45.100 0.028 0.000 0.751 75 G HN 0.608 nan 8.290 nan 0.000 0.567 76 K N 0.482 120.903 120.400 0.034 0.000 2.190 76 K HA 0.471 4.791 4.320 -0.000 0.000 0.202 76 K C 2.641 179.264 176.600 0.038 0.000 1.045 76 K CA 1.163 57.473 56.287 0.039 0.000 0.976 76 K CB -0.761 31.763 32.500 0.040 0.000 0.849 76 K HN 0.070 nan 8.250 nan 0.000 0.468 77 A N 1.001 123.845 122.820 0.039 0.000 1.935 77 A HA -0.279 4.041 4.320 -0.000 0.000 0.224 77 A C 2.238 179.842 177.584 0.034 0.000 1.324 77 A CA 2.782 54.842 52.037 0.040 0.000 0.686 77 A CB -1.426 17.605 19.000 0.051 0.000 0.837 77 A HN 0.149 nan 8.150 nan 0.000 0.481 78 V N -0.503 119.432 119.914 0.034 0.000 2.233 78 V HA -0.271 3.849 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 2.381 64.697 62.300 0.025 0.000 1.010 78 V CB -1.613 30.223 31.823 0.021 0.000 0.637 78 V HN 0.727 nan 8.190 nan 0.000 0.444 79 A N -0.394 122.442 122.820 0.026 0.000 1.892 79 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 79 A C 2.285 179.881 177.584 0.019 0.000 1.188 79 A CA 2.117 54.169 52.037 0.025 0.000 0.631 79 A CB -0.569 18.450 19.000 0.033 0.000 0.822 79 A HN 0.581 nan 8.150 nan 0.000 0.447 80 E N 0.523 120.737 120.200 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 1.785 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 0.341 120.850 120.500 0.014 0.000 2.091 81 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 81 R C 2.449 178.754 176.300 0.008 0.000 1.136 81 R CA 1.373 57.480 56.100 0.011 0.000 0.959 81 R CB -0.667 29.641 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 1.809 179.396 177.584 0.006 0.000 1.164 82 A CA 0.910 52.951 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 0.926 122.152 121.223 0.005 0.000 2.978 83 L HA 0.066 4.406 4.340 -0.000 0.000 0.239 83 L C 1.892 178.760 176.870 -0.004 0.000 1.293 83 L CA -0.010 54.831 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 1.460 121.659 120.200 -0.003 0.000 2.147 84 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 84 E C 1.305 177.899 176.600 -0.010 0.000 1.005 84 E CA 1.810 58.207 56.400 -0.006 0.000 0.810 84 E CB -0.088 29.610 29.700 -0.002 0.000 0.736 84 E HN 0.448 nan 8.360 nan 0.000 0.460 85 K N 1.053 121.449 120.400 -0.007 0.000 1.987 85 K HA -0.087 4.233 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 1.750 58.032 56.287 -0.009 0.000 0.942 85 K CB -1.222 31.275 32.500 -0.005 0.000 0.722 85 K HN 0.327 nan 8.250 nan 0.000 0.444 86 G N 1.694 110.485 108.800 -0.015 0.000 2.479 86 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 86 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 86 G C 1.527 176.402 174.900 -0.041 0.000 1.115 86 G CA 1.118 46.205 45.100 -0.022 0.000 0.757 86 G HN 0.441 nan 8.290 nan 0.000 0.560 87 I N -0.172 120.370 120.570 -0.047 0.000 2.065 87 I HA -0.244 3.926 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 2.529 63.784 61.300 -0.075 0.000 1.299 87 I CB -0.606 37.360 38.000 -0.057 0.000 1.015 87 I HN 0.074 nan 8.210 nan 0.000 0.396 88 K N 0.400 120.766 120.400 -0.057 0.000 2.211 88 K HA -0.248 4.072 4.320 -0.000 0.000 0.204 88 K C 1.453 178.024 176.600 -0.049 0.000 1.047 88 K CA 1.918 58.176 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 0.371 120.745 120.400 -0.044 0.000 2.403 89 D HA -0.046 4.593 4.640 -0.000 0.000 0.227 89 D C -0.471 175.803 176.300 -0.043 0.000 0.995 89 D CA 0.585 54.565 54.000 -0.034 0.000 0.928 89 D CB -0.011 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 0.198 120.064 119.914 -0.079 0.000 3.814 90 V HA -0.259 3.861 4.120 -0.000 0.000 0.480 90 V C 1.009 177.065 176.094 -0.062 0.000 0.682 90 V CA 0.445 62.683 62.300 -0.104 0.000 1.959 90 V CB -1.627 30.167 31.823 -0.048 0.000 2.372 90 V HN 0.125 nan 8.190 nan 0.000 0.501 91 S N 3.278 118.920 115.700 -0.098 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 0.462 58.667 58.200 0.008 0.000 1.256 91 S CB 0.898 64.084 63.200 -0.023 0.000 0.951 91 S HN 1.646 nan 8.310 nan 0.000 0.506 92 F N 1.058 121.016 119.950 0.014 0.000 2.822 92 F HA 0.260 4.787 4.527 0.000 0.000 0.323 92 F C -2.564 173.319 175.800 0.138 0.000 1.133 92 F CA -1.030 57.051 58.000 0.134 0.000 0.941 92 F CB 0.773 39.835 39.000 0.102 0.000 1.263 92 F HN 0.596 nan 8.300 nan 0.000 0.451 93 D N 4.074 123.981 120.400 -0.822 0.000 2.505 93 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 93 D C -1.253 174.299 176.300 -1.247 0.000 1.082 93 D CA -0.636 53.010 54.000 -0.590 0.000 0.839 93 D CB 2.254 42.929 40.800 -0.208 0.000 1.317 93 D HN 0.797 nan 8.370 nan 0.000 0.497 94 R N 2.391 122.540 120.500 -0.586 0.000 2.215 94 R HA 0.292 4.632 4.340 -0.000 0.000 0.337 94 R C 0.849 177.131 176.300 -0.030 0.000 1.010 94 R CA -0.693 55.255 56.100 -0.252 0.000 0.871 94 R CB 1.311 31.711 30.300 0.167 0.000 1.134 94 R HN 0.374 nan 8.270 nan 0.000 0.477 95 S N 3.479 119.188 115.700 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 2.657 60.940 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 -1.056 107.832 108.800 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 46.095 45.100 0.187 0.000 0.841 96 G HN 0.661 nan 8.290 nan 0.000 0.530 97 F N -0.923 119.078 119.950 0.084 0.000 1.855 97 F HA 0.501 5.028 4.527 0.000 0.000 0.228 97 F C 0.560 176.408 175.800 0.080 0.000 1.236 97 F CA 0.437 58.478 58.000 0.069 0.000 1.308 97 F CB 0.401 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 -1.806 174.340 176.000 0.245 0.000 1.077 98 Q CA -0.673 55.276 55.803 0.243 0.000 0.820 98 Q CB 2.223 31.085 28.738 0.206 0.000 1.347 98 Q HN 0.369 nan 8.270 nan 0.000 0.444 99 Y N 3.949 124.317 120.300 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 -0.192 57.963 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 2.475 121.399 119.070 -0.243 0.000 3.079 100 H HA 0.437 4.993 4.556 -0.000 0.000 0.356 100 H C 0.604 175.816 175.328 -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 31.210 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 -0.967 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 -0.301 0.000 1.213 101 G CA 1.170 45.886 45.100 -0.641 0.000 0.980 101 G HN 0.779 nan 8.290 nan 0.000 0.548 102 R N 0.441 120.843 120.500 -0.162 0.000 2.143 102 R HA -0.181 4.159 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 3.966 60.008 56.100 -0.097 0.000 0.927 102 R CB -0.760 29.517 30.300 -0.039 0.000 0.860 102 R HN 1.056 nan 8.270 nan 0.000 0.433 103 V N -1.200 118.662 119.914 -0.088 0.000 2.594 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 103 V C 2.267 178.258 176.094 -0.173 0.000 1.069 103 V CA 2.140 64.399 62.300 -0.069 0.000 1.082 103 V CB -0.801 31.020 31.823 -0.003 0.000 0.680 103 V HN 0.446 nan 8.190 nan 0.000 0.469 104 Q N 1.065 120.648 119.800 -0.361 0.000 2.020 104 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 104 Q C 2.314 178.185 176.000 -0.214 0.000 0.982 104 Q CA 2.369 57.874 55.803 -0.496 0.000 0.838 104 Q CB -0.571 27.816 28.738 -0.585 0.000 0.899 104 Q HN 0.688 nan 8.270 nan 0.000 0.423 105 A N 1.161 123.875 122.820 -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 1.310 53.282 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 -0.657 120.537 121.223 -0.049 0.000 2.023 106 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 106 L C 2.719 179.608 176.870 0.031 0.000 1.073 106 L CA 2.296 57.135 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 1.041 123.889 122.820 0.047 0.000 1.845 107 A HA -0.282 4.038 4.320 -0.000 0.000 0.215 107 A C 1.785 179.443 177.584 0.122 0.000 1.195 107 A CA 2.027 54.136 52.037 0.120 0.000 0.616 107 A CB -1.099 18.049 19.000 0.248 0.000 0.832 107 A HN 0.670 nan 8.150 nan 0.000 0.443 108 D N 0.255 120.707 120.400 0.087 0.000 2.182 108 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 108 D C 1.623 177.961 176.300 0.063 0.000 0.986 108 D CA 1.414 55.460 54.000 0.077 0.000 0.847 108 D CB -0.531 40.289 40.800 0.035 0.000 0.942 108 D HN 0.415 nan 8.370 nan 0.000 0.467 109 A N 0.408 123.252 122.820 0.040 0.000 2.076 109 A HA 0.088 4.408 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 1.988 54.045 52.037 0.032 0.000 0.653 109 A CB -0.746 18.264 19.000 0.017 0.000 0.801 109 A HN 0.416 nan 8.150 nan 0.000 0.455 110 A N -0.671 122.196 122.820 0.078 0.000 1.924 110 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 110 A C 2.079 179.732 177.584 0.115 0.000 1.198 110 A CA 0.710 52.799 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 -0.161 176.217 176.300 0.130 0.000 1.159 111 R CA 1.261 57.493 56.100 0.221 0.000 0.988 111 R CB -0.373 30.051 30.300 0.206 0.000 0.871 111 R HN 0.690 nan 8.270 nan 0.000 0.458 112 E N 1.024 121.276 120.200 0.087 0.000 2.105 112 E HA 0.281 4.631 4.350 -0.000 0.000 0.285 112 E C -0.152 176.477 176.600 0.048 0.000 1.055 112 E CA 0.201 56.637 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 0.199 nan 8.360 nan 0.000 0.398 113 A N 2.386 125.231 122.820 0.042 0.000 2.648 113 A HA 0.015 4.335 4.320 -0.000 0.000 0.297 113 A C 0.511 178.108 177.584 0.022 0.000 1.467 113 A CA 0.691 52.745 52.037 0.029 0.000 0.731 113 A CB -1.849 17.166 19.000 0.024 0.000 1.085 113 A HN 1.386 nan 8.150 nan 0.000 0.437 114 G N -1.746 107.066 108.800 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 -0.107 121.046 121.223 -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 41.893 42.059 -0.384 0.000 1.124 115 L HN 0.789 nan 8.230 nan 0.000 0.705 116 Q N 3.422 123.062 119.800 -0.268 0.000 2.296 116 Q HA 0.264 4.604 4.340 -0.000 0.000 0.263 116 Q C -0.393 175.468 176.000 -0.231 0.000 1.026 116 Q CA 0.327 56.041 55.803 -0.148 0.000 0.912 116 Q CB 0.619 29.321 28.738 -0.061 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