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 1vs8_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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 D N 2.215 122.608 120.400 -0.011 0.000 2.461 2 D HA -0.073 4.567 4.640 0.000 0.000 0.231 2 D C 0.461 176.729 176.300 -0.053 0.000 1.208 2 D CA 0.831 54.818 54.000 -0.022 0.000 0.879 2 D CB 0.749 41.538 40.800 -0.018 0.000 1.220 2 D HN 0.382 nan 8.370 nan 0.000 0.480 3 K N 1.573 121.946 120.400 -0.045 0.000 2.286 3 K HA -0.200 4.120 4.320 0.000 0.000 0.203 3 K C 1.791 178.345 176.600 -0.077 0.000 1.045 3 K CA 1.150 57.399 56.287 -0.064 0.000 0.935 3 K CB 0.171 32.653 32.500 -0.030 0.000 0.737 3 K HN 0.200 nan 8.250 nan 0.000 0.460 4 K N 0.196 120.561 120.400 -0.058 0.000 2.025 4 K HA -0.097 4.223 4.320 0.000 0.000 0.207 4 K C 2.031 178.586 176.600 -0.074 0.000 1.049 4 K CA 1.880 58.134 56.287 -0.054 0.000 0.933 4 K CB -0.548 31.931 32.500 -0.035 0.000 0.714 4 K HN 0.115 nan 8.250 nan 0.000 0.438 5 S N 0.014 115.665 115.700 -0.083 0.000 2.420 5 S HA -0.132 4.338 4.470 0.000 0.000 0.237 5 S C 1.844 176.347 174.600 -0.163 0.000 1.023 5 S CA 1.492 59.634 58.200 -0.097 0.000 0.991 5 S CB -0.205 62.945 63.200 -0.084 0.000 0.792 5 S HN 0.498 nan 8.310 nan 0.000 0.488 6 A N 1.703 124.390 122.820 -0.223 0.000 1.997 6 A HA 0.154 4.474 4.320 0.000 0.000 0.212 6 A C 2.006 179.487 177.584 -0.172 0.000 1.178 6 A CA 0.765 52.622 52.037 -0.301 0.000 0.698 6 A CB -0.480 18.259 19.000 -0.435 0.000 0.842 6 A HN 0.724 nan 8.150 nan 0.000 0.458 7 R N -0.011 120.418 120.500 -0.118 0.000 2.237 7 R HA 0.085 4.425 4.340 0.000 0.000 0.219 7 R C 1.310 177.576 176.300 -0.057 0.000 1.080 7 R CA 1.586 57.644 56.100 -0.071 0.000 0.995 7 R CB -0.438 29.832 30.300 -0.050 0.000 0.875 7 R HN 0.469 nan 8.270 nan 0.000 0.462 8 I N -0.013 120.518 120.570 -0.065 0.000 2.494 8 I HA -0.039 4.131 4.170 0.000 0.000 0.250 8 I C 2.774 178.866 176.117 -0.041 0.000 1.112 8 I CA 0.233 61.506 61.300 -0.046 0.000 1.438 8 I CB -0.238 37.737 38.000 -0.041 0.000 1.111 8 I HN 0.142 nan 8.210 nan 0.000 0.431 9 R N 1.544 122.009 120.500 -0.057 0.000 2.051 9 R HA -0.029 4.311 4.340 0.000 0.000 0.225 9 R C 2.104 178.389 176.300 -0.025 0.000 1.155 9 R CA 1.218 57.295 56.100 -0.038 0.000 0.945 9 R CB -0.370 29.901 30.300 -0.048 0.000 0.840 9 R HN 0.122 nan 8.270 nan 0.000 0.432 10 R N 0.927 121.403 120.500 -0.040 0.000 2.346 10 R HA 0.024 4.364 4.340 0.000 0.000 0.208 10 R C 1.263 177.560 176.300 -0.006 0.000 1.052 10 R CA 0.535 56.629 56.100 -0.009 0.000 1.116 10 R CB -0.050 30.239 30.300 -0.019 0.000 1.003 10 R HN 0.273 nan 8.270 nan 0.000 0.482 11 A N -0.489 122.322 122.820 -0.017 0.000 1.898 11 A HA -0.114 4.206 4.320 0.000 0.000 0.214 11 A C 2.116 179.693 177.584 -0.011 0.000 1.183 11 A CA 1.610 53.638 52.037 -0.015 0.000 0.622 11 A CB -0.558 18.430 19.000 -0.021 0.000 0.824 11 A HN 0.437 nan 8.150 nan 0.000 0.444 12 T N -0.840 113.709 114.554 -0.010 0.000 2.668 12 T HA -0.176 4.174 4.350 0.000 0.000 0.262 12 T C 2.040 176.729 174.700 -0.018 0.000 1.045 12 T CA 1.518 63.610 62.100 -0.013 0.000 1.152 12 T CB -0.393 68.469 68.868 -0.009 0.000 0.864 12 T HN 0.469 nan 8.240 nan 0.000 0.419 13 R N 0.730 121.230 120.500 -0.001 0.000 2.133 13 R HA -0.091 4.249 4.340 0.000 0.000 0.247 13 R C 2.825 179.105 176.300 -0.033 0.000 1.151 13 R CA 1.430 57.529 56.100 -0.002 0.000 0.971 13 R CB -0.802 29.552 30.300 0.089 0.000 0.866 13 R HN 0.578 nan 8.270 nan 0.000 0.447 14 A N 1.126 123.944 122.820 -0.004 0.000 1.877 14 A HA -0.161 4.159 4.320 0.000 0.000 0.216 14 A C 2.103 179.662 177.584 -0.042 0.000 1.186 14 A CA 1.179 53.210 52.037 -0.009 0.000 0.620 14 A CB -0.283 18.719 19.000 0.004 0.000 0.822 14 A HN 0.106 nan 8.150 nan 0.000 0.443 15 R N -0.913 119.564 120.500 -0.039 0.000 2.115 15 R HA -0.017 4.323 4.340 0.000 0.000 0.226 15 R C 2.123 178.383 176.300 -0.066 0.000 1.100 15 R CA 1.443 57.516 56.100 -0.044 0.000 0.980 15 R CB -0.601 29.680 30.300 -0.032 0.000 0.875 15 R HN 0.523 nan 8.270 nan 0.000 0.445 16 R N 0.877 121.328 120.500 -0.082 0.000 2.276 16 R HA 0.012 4.352 4.340 0.000 0.000 0.203 16 R C 1.633 177.829 176.300 -0.172 0.000 1.017 16 R CA 1.069 57.104 56.100 -0.108 0.000 1.010 16 R CB 0.103 30.342 30.300 -0.102 0.000 0.900 16 R HN -0.126 nan 8.270 nan 0.000 0.469 17 K N -0.227 120.059 120.400 -0.190 0.000 2.276 17 K HA 0.081 4.401 4.320 0.000 0.000 0.198 17 K C 1.691 178.200 176.600 -0.153 0.000 1.052 17 K CA 0.307 56.439 56.287 -0.259 0.000 0.984 17 K CB -0.201 32.131 32.500 -0.281 0.000 0.836 17 K HN 0.210 nan 8.250 nan 0.000 0.490 18 L N 1.430 122.596 121.223 -0.096 0.000 1.941 18 L HA -0.225 4.115 4.340 0.000 0.000 0.224 18 L C 0.663 177.496 176.870 -0.062 0.000 1.081 18 L CA 1.544 56.347 54.840 -0.063 0.000 0.784 18 L CB -0.166 41.866 42.059 -0.045 0.000 0.894 18 L HN 0.181 nan 8.230 nan 0.000 0.436 19 Q N 0.932 120.696 119.800 -0.059 0.000 3.026 19 Q HA 0.020 4.360 4.340 0.000 0.000 0.258 19 Q C 0.084 176.047 176.000 -0.062 0.000 1.388 19 Q CA 0.414 56.186 55.803 -0.051 0.000 1.000 19 Q CB 0.451 29.164 28.738 -0.041 0.000 1.634 19 Q HN 0.499 nan 8.270 nan 0.000 0.571 20 E N -0.123 120.037 120.200 -0.068 0.000 2.550 20 E HA 0.113 4.463 4.350 0.000 0.000 0.206 20 E C 1.034 177.604 176.600 -0.051 0.000 0.845 20 E CA -0.500 55.855 56.400 -0.074 0.000 1.461 20 E CB 0.267 29.895 29.700 -0.120 0.000 1.452 20 E HN 0.328 nan 8.360 nan 0.000 0.780 21 L N -0.166 121.031 121.223 -0.043 0.000 6.412 21 L HA -0.412 3.928 4.340 0.000 0.000 0.053 21 L C 1.480 178.338 176.870 -0.020 0.000 2.199 21 L CA 2.617 57.441 54.840 -0.026 0.000 1.611 21 L CB -1.526 40.521 42.059 -0.020 0.000 2.801 21 L HN 0.435 nan 8.230 nan 0.000 1.044 22 G N -0.786 108.008 108.800 -0.011 0.000 2.713 22 G HA2 -0.332 3.628 3.960 0.000 0.000 0.368 22 G HA3 -0.332 3.628 3.960 0.000 0.000 0.368 22 G C 0.858 175.762 174.900 0.007 0.000 1.095 22 G CA 2.773 47.872 45.100 -0.002 0.000 0.935 22 G HN 2.030 nan 8.290 nan 0.000 0.696 23 A N -1.473 121.353 122.820 0.010 0.000 2.529 23 A HA 0.597 4.917 4.320 0.000 0.000 0.243 23 A C 1.009 178.609 177.584 0.026 0.000 1.781 23 A CA 2.333 54.387 52.037 0.029 0.000 0.877 23 A CB -0.421 18.610 19.000 0.052 0.000 1.601 23 A HN 1.892 nan 8.150 nan 0.000 0.674 24 T N -2.532 112.050 114.554 0.046 0.000 2.754 24 T HA 0.548 4.898 4.350 0.000 0.000 0.296 24 T C -0.834 173.923 174.700 0.095 0.000 1.205 24 T CA -0.707 61.420 62.100 0.045 0.000 1.009 24 T CB 0.895 69.782 68.868 0.031 0.000 1.368 24 T HN 0.631 nan 8.240 nan 0.000 0.509 25 R N 0.647 121.197 120.500 0.084 0.000 2.674 25 R HA 0.826 5.166 4.340 0.000 0.000 0.266 25 R C -0.863 175.478 176.300 0.068 0.000 1.016 25 R CA -0.683 55.499 56.100 0.137 0.000 1.062 25 R CB 1.059 31.418 30.300 0.097 0.000 1.142 25 R HN 0.343 nan 8.270 nan 0.000 0.517 26 L N -0.887 120.370 121.223 0.055 0.000 2.532 26 L HA 0.451 4.791 4.340 0.000 0.000 0.245 26 L C 0.289 177.176 176.870 0.029 0.000 1.319 26 L CA -0.333 54.498 54.840 -0.014 0.000 1.365 26 L CB 1.568 43.539 42.059 -0.147 0.000 1.736 26 L HN 0.624 nan 8.230 nan 0.000 0.517 27 V N -5.845 114.085 119.914 0.026 0.000 5.138 27 V HA 0.311 4.431 4.120 0.000 0.000 0.125 27 V C -0.141 176.008 176.094 0.092 0.000 1.240 27 V CA 0.002 62.350 62.300 0.080 0.000 0.974 27 V CB 0.294 32.196 31.823 0.132 0.000 1.164 27 V HN 0.443 nan 8.190 nan 0.000 0.660 28 V N 3.904 123.891 119.914 0.122 0.000 5.406 28 V HA -0.178 3.942 4.120 0.000 0.000 0.323 28 V C 0.521 176.719 176.094 0.172 0.000 0.668 28 V CA 1.260 63.645 62.300 0.142 0.000 1.227 28 V CB -2.330 29.554 31.823 0.100 0.000 1.455 28 V HN 0.967 nan 8.190 nan 0.000 0.456 29 H N 4.997 124.145 119.070 0.130 0.000 2.408 29 H HA 0.488 5.044 4.556 0.000 0.000 0.345 29 H C 1.128 176.517 175.328 0.102 0.000 1.547 29 H CA 0.335 56.433 56.048 0.084 0.000 1.447 29 H CB 1.088 30.831 29.762 -0.032 0.000 1.686 29 H HN 0.684 nan 8.280 nan 0.000 0.625 30 R N -0.398 120.150 120.500 0.081 0.000 2.420 30 R HA 0.199 4.539 4.340 0.000 0.000 0.126 30 R C -0.305 176.069 176.300 0.123 0.000 1.871 30 R CA 0.231 56.391 56.100 0.099 0.000 1.558 30 R CB -0.702 29.636 30.300 0.063 0.000 1.338 30 R HN 0.679 nan 8.270 nan 0.000 0.471 31 T N 2.054 116.663 114.554 0.091 0.000 0.541 31 T HA -0.051 4.299 4.350 0.000 0.000 0.774 31 T C -2.443 172.278 174.700 0.036 0.000 0.992 31 T CA 0.332 62.466 62.100 0.057 0.000 4.077 31 T CB -0.503 68.379 68.868 0.023 0.000 2.303 31 T HN 0.291 nan 8.240 nan 0.000 0.398 32 P HA -0.093 nan 4.420 nan 0.000 0.224 32 P C 0.482 177.776 177.300 -0.010 0.000 1.142 32 P CA 1.390 64.486 63.100 -0.006 0.000 0.778 32 P CB 0.095 31.786 31.700 -0.014 0.000 0.764 33 R N -2.909 117.579 120.500 -0.019 0.000 2.680 33 R HA 0.462 4.802 4.340 0.000 0.000 0.269 33 R C -1.166 175.182 176.300 0.079 0.000 1.026 33 R CA -0.937 55.130 56.100 -0.055 0.000 0.889 33 R CB 0.493 30.626 30.300 -0.278 0.000 1.241 33 R HN 0.064 nan 8.270 nan 0.000 0.463 34 H N 0.707 119.875 119.070 0.164 0.000 3.643 34 H HA -0.129 4.427 4.556 0.000 0.000 0.298 34 H C 0.316 175.867 175.328 0.372 0.000 0.802 34 H CA 0.284 56.463 56.048 0.219 0.000 0.890 34 H CB -0.108 29.797 29.762 0.239 0.000 1.436 34 H HN 0.704 nan 8.280 nan 0.000 0.324 35 I N 2.916 123.704 120.570 0.363 0.000 2.614 35 I HA -0.108 4.062 4.170 0.000 0.000 0.258 35 I C 0.274 176.664 176.117 0.455 0.000 1.189 35 I CA 1.174 62.664 61.300 0.317 0.000 1.462 35 I CB -0.102 38.006 38.000 0.180 0.000 1.092 35 I HN 0.593 nan 8.210 nan 0.000 0.442 36 Y N -0.235 120.139 120.300 0.124 0.000 2.502 36 Y HA 0.050 4.600 4.550 0.000 0.000 0.036 36 Y C 0.237 176.189 175.900 0.086 0.000 1.697 36 Y CA 0.002 58.157 58.100 0.093 0.000 1.422 36 Y CB -1.572 36.950 38.460 0.102 0.000 2.067 36 Y HN 0.422 nan 8.280 nan 0.000 0.253 37 A N 0.575 123.521 122.820 0.210 0.000 2.489 37 A HA 0.717 5.037 4.320 0.000 0.000 0.293 37 A C -1.339 176.300 177.584 0.092 0.000 1.004 37 A CA -0.007 52.110 52.037 0.133 0.000 0.626 37 A CB 1.984 21.033 19.000 0.083 0.000 1.345 37 A HN 1.595 nan 8.150 nan 0.000 0.447 38 Q N -0.527 119.315 119.800 0.068 0.000 2.960 38 Q HA 0.341 4.681 4.340 0.000 0.000 0.206 38 Q C -2.243 173.779 176.000 0.036 0.000 0.959 38 Q CA 0.025 55.857 55.803 0.049 0.000 1.181 38 Q CB 1.027 29.801 28.738 0.060 0.000 1.778 38 Q HN 2.091 nan 8.270 nan 0.000 0.567 39 V N 6.855 126.784 119.914 0.024 0.000 2.174 39 V HA 0.417 4.537 4.120 0.000 0.000 0.259 39 V C 0.099 176.206 176.094 0.023 0.000 1.261 39 V CA -0.564 61.746 62.300 0.016 0.000 1.137 39 V CB -0.411 31.418 31.823 0.009 0.000 1.290 39 V HN 0.680 nan 8.190 nan 0.000 0.486 40 I N 3.303 123.891 120.570 0.031 0.000 2.813 40 I HA 0.416 4.586 4.170 0.000 0.000 0.287 40 I C 0.901 177.034 176.117 0.027 0.000 1.196 40 I CA 0.253 61.571 61.300 0.030 0.000 1.421 40 I CB -0.128 37.893 38.000 0.035 0.000 1.365 40 I HN 0.497 nan 8.210 nan 0.000 0.591 41 A N 6.370 129.202 122.820 0.020 0.000 2.455 41 A HA 0.218 4.538 4.320 0.000 0.000 0.244 41 A C -1.171 176.422 177.584 0.015 0.000 1.099 41 A CA -0.517 51.529 52.037 0.016 0.000 0.786 41 A CB -0.946 18.061 19.000 0.011 0.000 1.051 41 A HN 0.720 nan 8.150 nan 0.000 0.508 42 P HA -0.155 nan 4.420 nan 0.000 0.214 42 P C 0.906 178.205 177.300 -0.002 0.000 1.169 42 P CA 1.928 65.028 63.100 0.000 0.000 0.908 42 P CB 0.232 31.929 31.700 -0.006 0.000 0.791 43 N N -2.171 116.528 118.700 -0.001 0.000 2.504 43 N HA 0.111 4.851 4.740 0.000 0.000 0.115 43 N C 0.534 176.046 175.510 0.002 0.000 1.699 43 N CA 0.280 53.329 53.050 -0.002 0.000 1.209 43 N CB -0.477 38.007 38.487 -0.006 0.000 0.989 43 N HN -0.068 nan 8.380 nan 0.000 0.366 44 G N -0.408 108.392 108.800 0.001 0.000 2.667 44 G HA2 0.335 4.295 3.960 0.000 0.000 0.250 44 G HA3 0.335 4.295 3.960 0.000 0.000 0.250 44 G C -0.163 174.739 174.900 0.004 0.000 1.212 44 G CA 0.573 45.675 45.100 0.002 0.000 0.874 44 G HN 0.553 nan 8.290 nan 0.000 0.561 45 S N -0.949 114.754 115.700 0.004 0.000 3.711 45 S HA -0.133 4.337 4.470 0.000 0.000 0.374 45 S C 0.462 175.066 174.600 0.007 0.000 0.969 45 S CA 1.074 59.277 58.200 0.005 0.000 1.198 45 S CB -1.031 62.171 63.200 0.004 0.000 0.903 45 S HN 0.789 nan 8.310 nan 0.000 0.493 46 E N 0.247 120.452 120.200 0.009 0.000 2.651 46 E HA 0.169 4.519 4.350 0.000 0.000 0.236 46 E C 1.300 177.907 176.600 0.012 0.000 1.422 46 E CA 0.150 56.557 56.400 0.012 0.000 1.534 46 E CB -0.089 29.620 29.700 0.016 0.000 1.381 46 E HN 0.479 nan 8.360 nan 0.000 0.435 47 V N 0.231 120.151 119.914 0.009 0.000 2.688 47 V HA -0.151 3.969 4.120 0.000 0.000 0.256 47 V C 0.720 176.820 176.094 0.008 0.000 1.084 47 V CA 0.805 63.109 62.300 0.008 0.000 1.103 47 V CB -0.090 31.737 31.823 0.006 0.000 0.688 47 V HN 0.352 nan 8.190 nan 0.000 0.480 48 L N 0.481 121.710 121.223 0.010 0.000 2.485 48 L HA 0.209 4.550 4.340 0.000 0.000 0.275 48 L C 0.155 177.032 176.870 0.012 0.000 1.207 48 L CA 1.149 55.996 54.840 0.011 0.000 0.855 48 L CB 0.726 42.793 42.059 0.013 0.000 1.114 48 L HN 0.135 nan 8.230 nan 0.000 0.485 49 V N 2.595 122.515 119.914 0.010 0.000 3.102 49 V HA 0.954 5.074 4.120 0.000 0.000 0.312 49 V C -0.233 175.866 176.094 0.008 0.000 1.135 49 V CA 0.018 62.323 62.300 0.008 0.000 1.022 49 V CB 2.132 33.956 31.823 0.002 0.000 1.056 49 V HN 1.039 nan 8.190 nan 0.000 0.436 50 A N 2.530 125.354 122.820 0.006 0.000 3.005 50 A HA 1.052 5.372 4.320 0.000 0.000 0.282 50 A C 0.022 177.602 177.584 -0.006 0.000 1.218 50 A CA -0.086 51.955 52.037 0.006 0.000 0.703 50 A CB 0.709 19.719 19.000 0.017 0.000 1.387 50 A HN 1.908 nan 8.150 nan 0.000 0.592 51 A N -0.919 121.897 122.820 -0.006 0.000 2.388 51 A HA 0.883 5.203 4.320 0.000 0.000 0.280 51 A C 0.398 177.954 177.584 -0.047 0.000 1.377 51 A CA 0.250 52.272 52.037 -0.026 0.000 0.863 51 A CB 0.452 19.442 19.000 -0.018 0.000 1.416 51 A HN 2.411 nan 8.150 nan 0.000 0.517 52 S N -3.360 112.290 115.700 -0.082 0.000 2.712 52 S HA 0.305 4.775 4.470 0.000 0.000 0.279 52 S C -0.950 173.531 174.600 -0.199 0.000 1.025 52 S CA -0.032 58.077 58.200 -0.152 0.000 0.861 52 S CB 0.217 63.268 63.200 -0.249 0.000 1.091 52 S HN 0.939 nan 8.310 nan 0.000 0.457 53 T N 2.677 117.076 114.554 -0.258 0.000 3.945 53 T HA 0.467 4.817 4.350 0.000 0.000 0.306 53 T C 0.515 174.883 174.700 -0.554 0.000 1.475 53 T CA 0.706 62.618 62.100 -0.314 0.000 1.177 53 T CB -0.009 68.735 68.868 -0.206 0.000 1.272 53 T HN 1.108 nan 8.240 nan 0.000 0.930 54 V N 0.481 120.169 119.914 -0.378 0.000 5.101 54 V HA 0.038 4.158 4.120 0.000 0.000 0.610 54 V C 0.032 176.005 176.094 -0.201 0.000 2.130 54 V CA -0.087 62.015 62.300 -0.331 0.000 2.793 54 V CB 0.133 31.752 31.823 -0.341 0.000 1.016 54 V HN 0.415 nan 8.190 nan 0.000 0.439 55 E N 0.941 121.036 120.200 -0.175 0.000 3.218 55 E HA 0.390 4.740 4.350 0.000 0.000 0.265 55 E C 0.077 176.620 176.600 -0.095 0.000 1.393 55 E CA -0.423 55.906 56.400 -0.118 0.000 1.160 55 E CB 0.279 29.919 29.700 -0.101 0.000 1.272 55 E HN 0.226 nan 8.360 nan 0.000 0.720 56 K N -0.507 119.850 120.400 -0.071 0.000 4.444 56 K HA -0.180 4.140 4.320 0.000 0.000 0.281 56 K C -1.024 175.538 176.600 -0.063 0.000 0.817 56 K CA 0.765 57.017 56.287 -0.058 0.000 0.793 56 K CB -1.508 30.961 32.500 -0.052 0.000 1.784 56 K HN 0.482 nan 8.250 nan 0.000 0.424 57 A N 2.247 125.032 122.820 -0.059 0.000 2.287 57 A HA 0.803 5.123 4.320 0.000 0.000 0.317 57 A C 0.338 177.895 177.584 -0.045 0.000 1.220 57 A CA -0.680 51.323 52.037 -0.058 0.000 0.835 57 A CB 0.446 19.410 19.000 -0.061 0.000 1.180 57 A HN 0.554 nan 8.150 nan 0.000 0.500 58 I N -1.413 119.130 120.570 -0.045 0.000 3.784 58 I HA 0.763 4.933 4.170 0.000 0.000 0.282 58 I C 1.262 177.357 176.117 -0.038 0.000 1.135 58 I CA -0.582 60.697 61.300 -0.036 0.000 1.237 58 I CB 0.874 38.855 38.000 -0.032 0.000 1.324 58 I HN 0.447 nan 8.210 nan 0.000 0.437 59 A N 0.558 123.358 122.820 -0.032 0.000 1.883 59 A HA -0.109 4.211 4.320 0.000 0.000 0.217 59 A C 1.045 178.602 177.584 -0.044 0.000 1.186 59 A CA 1.919 53.937 52.037 -0.032 0.000 0.624 59 A CB -0.818 18.168 19.000 -0.025 0.000 0.822 59 A HN 0.762 nan 8.150 nan 0.000 0.444 60 E N 1.257 121.428 120.200 -0.048 0.000 2.400 60 E HA 0.374 4.724 4.350 0.000 0.000 0.232 60 E C -0.812 175.744 176.600 -0.073 0.000 0.988 60 E CA -0.507 55.853 56.400 -0.066 0.000 0.823 60 E CB 0.047 29.713 29.700 -0.056 0.000 1.246 60 E HN 0.627 nan 8.360 nan 0.000 0.441 61 Q N 0.558 120.308 119.800 -0.084 0.000 2.700 61 Q HA 0.210 4.550 4.340 0.000 0.000 0.191 61 Q C -0.052 175.887 176.000 -0.101 0.000 1.134 61 Q CA -0.595 55.156 55.803 -0.086 0.000 1.193 61 Q CB 0.273 28.957 28.738 -0.091 0.000 1.250 61 Q HN 0.385 nan 8.270 nan 0.000 0.670 62 L N 2.234 123.398 121.223 -0.099 0.000 2.667 62 L HA -0.115 4.225 4.340 0.000 0.000 0.278 62 L C 0.452 177.247 176.870 -0.125 0.000 1.217 62 L CA 0.727 55.511 54.840 -0.092 0.000 0.935 62 L CB -0.494 41.512 42.059 -0.088 0.000 1.193 62 L HN 0.391 nan 8.230 nan 0.000 0.493 63 K N 3.112 123.433 120.400 -0.132 0.000 2.410 63 K HA -0.017 4.303 4.320 0.000 0.000 0.259 63 K C -0.194 176.278 176.600 -0.213 0.000 1.099 63 K CA -0.058 56.074 56.287 -0.259 0.000 0.844 63 K CB -0.235 32.185 32.500 -0.134 0.000 1.096 63 K HN 0.259 nan 8.250 nan 0.000 0.504 64 Y N 0.794 121.097 120.300 0.006 0.000 2.810 64 Y HA -0.002 4.548 4.550 0.000 0.000 0.332 64 Y C 1.231 177.140 175.900 0.015 0.000 1.243 64 Y CA 0.356 58.464 58.100 0.013 0.000 1.537 64 Y CB -0.509 37.958 38.460 0.010 0.000 1.265 64 Y HN 0.599 nan 8.280 nan 0.000 0.572 65 T N -1.617 113.028 114.554 0.151 0.000 2.644 65 T HA 0.511 4.861 4.350 0.000 0.000 0.266 65 T C 0.732 175.498 174.700 0.110 0.000 1.726 65 T CA -0.417 61.747 62.100 0.107 0.000 0.981 65 T CB 0.409 69.319 68.868 0.070 0.000 2.082 65 T HN 1.194 nan 8.240 nan 0.000 0.412 66 G N 1.544 110.413 108.800 0.115 0.000 2.195 66 G HA2 -0.207 3.753 3.960 0.000 0.000 0.224 66 G HA3 -0.207 3.753 3.960 0.000 0.000 0.224 66 G C 0.134 175.100 174.900 0.111 0.000 0.990 66 G CA 0.693 45.889 45.100 0.160 0.000 0.639 66 G HN 1.134 nan 8.290 nan 0.000 0.514 67 N N -0.601 118.145 118.700 0.077 0.000 3.364 67 N HA 0.324 5.064 4.740 0.000 0.000 0.337 67 N C 1.178 176.711 175.510 0.037 0.000 1.448 67 N CA -0.247 52.832 53.050 0.048 0.000 0.645 67 N CB 0.058 38.564 38.487 0.032 0.000 1.938 67 N HN -0.006 nan 8.380 nan 0.000 0.541 68 K N 0.423 120.834 120.400 0.018 0.000 2.020 68 K HA -0.126 4.194 4.320 0.000 0.000 0.212 68 K C 1.252 177.860 176.600 0.014 0.000 1.050 68 K CA 1.948 58.239 56.287 0.006 0.000 0.929 68 K CB -0.374 32.123 32.500 -0.005 0.000 0.714 68 K HN 0.409 nan 8.250 nan 0.000 0.443 69 D N 0.435 120.847 120.400 0.021 0.000 2.149 69 D HA -0.162 4.478 4.640 0.000 0.000 0.198 69 D C 1.805 178.124 176.300 0.032 0.000 0.990 69 D CA 1.222 55.237 54.000 0.025 0.000 0.839 69 D CB -0.162 40.658 40.800 0.033 0.000 0.948 69 D HN 0.210 nan 8.370 nan 0.000 0.460 70 A N 1.574 124.420 122.820 0.044 0.000 1.849 70 A HA -0.181 4.139 4.320 0.000 0.000 0.217 70 A C 2.425 180.035 177.584 0.044 0.000 1.202 70 A CA 2.962 55.029 52.037 0.050 0.000 0.629 70 A CB -1.092 17.956 19.000 0.080 0.000 0.834 70 A HN 0.259 nan 8.150 nan 0.000 0.447 71 A N -0.390 122.460 122.820 0.050 0.000 1.892 71 A HA 0.056 4.376 4.320 0.000 0.000 0.218 71 A C 2.523 180.128 177.584 0.033 0.000 1.188 71 A CA 2.692 54.759 52.037 0.050 0.000 0.631 71 A CB -1.203 17.823 19.000 0.043 0.000 0.822 71 A HN 1.330 nan 8.150 nan 0.000 0.447 72 A N -0.734 122.097 122.820 0.019 0.000 2.070 72 A HA 0.205 4.525 4.320 0.000 0.000 0.220 72 A C 2.353 179.946 177.584 0.015 0.000 1.159 72 A CA 1.979 54.023 52.037 0.010 0.000 0.656 72 A CB -0.701 18.299 19.000 0.000 0.000 0.800 72 A HN 1.017 nan 8.150 nan 0.000 0.453 73 A N -0.190 122.641 122.820 0.018 0.000 1.878 73 A HA 0.121 4.441 4.320 0.000 0.000 0.213 73 A C 2.267 179.858 177.584 0.011 0.000 1.192 73 A CA 1.527 53.572 52.037 0.013 0.000 0.619 73 A CB -1.087 17.921 19.000 0.012 0.000 0.837 73 A HN 1.069 nan 8.150 nan 0.000 0.446 74 V N -1.464 118.460 119.914 0.015 0.000 2.515 74 V HA -0.021 4.099 4.120 0.000 0.000 0.250 74 V C 2.265 178.375 176.094 0.027 0.000 1.058 74 V CA 1.977 64.285 62.300 0.013 0.000 1.064 74 V CB -1.728 30.105 31.823 0.016 0.000 0.675 74 V HN 0.380 nan 8.190 nan 0.000 0.461 75 G N 1.107 109.930 108.800 0.039 0.000 2.459 75 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 75 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 75 G C 1.563 176.490 174.900 0.046 0.000 1.183 75 G CA 1.171 46.304 45.100 0.055 0.000 0.776 75 G HN 0.601 nan 8.290 nan 0.000 0.552 76 K N 0.897 121.314 120.400 0.029 0.000 2.152 76 K HA 0.049 4.369 4.320 0.000 0.000 0.206 76 K C 2.757 179.369 176.600 0.020 0.000 1.048 76 K CA 1.128 57.428 56.287 0.021 0.000 0.933 76 K CB -0.213 32.294 32.500 0.012 0.000 0.721 76 K HN 0.312 nan 8.250 nan 0.000 0.447 77 A N 1.029 123.859 122.820 0.017 0.000 1.855 77 A HA -0.059 4.261 4.320 0.000 0.000 0.213 77 A C 2.406 179.999 177.584 0.016 0.000 1.195 77 A CA 1.044 53.087 52.037 0.010 0.000 0.610 77 A CB -0.698 18.302 19.000 -0.001 0.000 0.837 77 A HN 0.047 nan 8.150 nan 0.000 0.444 78 V N 0.439 120.367 119.914 0.024 0.000 2.439 78 V HA -0.336 3.784 4.120 0.000 0.000 0.253 78 V C 2.955 179.071 176.094 0.036 0.000 1.074 78 V CA 2.107 64.424 62.300 0.029 0.000 1.076 78 V CB -1.481 30.367 31.823 0.041 0.000 0.664 78 V HN 0.617 nan 8.190 nan 0.000 0.461 79 A N -0.516 122.331 122.820 0.046 0.000 1.855 79 A HA -0.216 4.104 4.320 0.000 0.000 0.215 79 A C 2.359 179.964 177.584 0.035 0.000 1.191 79 A CA 1.666 53.733 52.037 0.051 0.000 0.613 79 A CB -0.534 18.501 19.000 0.058 0.000 0.829 79 A HN 0.476 nan 8.150 nan 0.000 0.442 80 E N 0.315 120.530 120.200 0.025 0.000 2.085 80 E HA -0.208 4.142 4.350 0.000 0.000 0.194 80 E C 2.114 178.723 176.600 0.014 0.000 0.994 80 E CA 1.255 57.665 56.400 0.017 0.000 0.801 80 E CB -0.206 29.500 29.700 0.011 0.000 0.743 80 E HN 0.579 nan 8.360 nan 0.000 0.453 81 R N -0.092 120.415 120.500 0.013 0.000 2.285 81 R HA 0.013 4.353 4.340 0.000 0.000 0.213 81 R C 0.986 177.294 176.300 0.013 0.000 1.068 81 R CA 0.670 56.776 56.100 0.009 0.000 1.004 81 R CB -0.080 30.223 30.300 0.005 0.000 0.873 81 R HN -0.015 nan 8.270 nan 0.000 0.467 82 A N 0.862 123.694 122.820 0.020 0.000 3.056 82 A HA 0.191 4.511 4.320 0.000 0.000 0.274 82 A C 0.186 177.783 177.584 0.022 0.000 1.661 82 A CA 0.033 52.084 52.037 0.023 0.000 1.363 82 A CB -0.013 19.006 19.000 0.032 0.000 1.139 82 A HN 0.141 nan 8.150 nan 0.000 0.598 83 L N 0.145 121.377 121.223 0.016 0.000 3.259 83 L HA 0.287 4.627 4.340 0.000 0.000 0.292 83 L C 0.857 177.734 176.870 0.012 0.000 1.219 83 L CA 0.352 55.201 54.840 0.015 0.000 1.035 83 L CB 0.046 42.113 42.059 0.012 0.000 1.424 83 L HN 0.526 nan 8.230 nan 0.000 0.603 84 E N 0.091 120.298 120.200 0.012 0.000 3.368 84 E HA 0.042 4.392 4.350 0.000 0.000 0.320 84 E C 0.698 177.304 176.600 0.011 0.000 1.507 84 E CA 0.242 56.648 56.400 0.010 0.000 1.600 84 E CB 0.362 30.068 29.700 0.010 0.000 1.117 84 E HN -0.190 nan 8.360 nan 0.000 0.726 85 K N 0.702 121.108 120.400 0.009 0.000 3.225 85 K HA 0.179 4.499 4.320 0.000 0.000 0.282 85 K C 0.039 176.646 176.600 0.011 0.000 1.060 85 K CA 0.335 56.628 56.287 0.009 0.000 1.186 85 K CB -0.336 32.168 32.500 0.007 0.000 1.214 85 K HN 0.493 nan 8.250 nan 0.000 0.428 86 G N 0.030 108.838 108.800 0.014 0.000 3.319 86 G HA2 0.095 4.055 3.960 0.000 0.000 0.158 86 G HA3 0.095 4.055 3.960 0.000 0.000 0.158 86 G C 0.404 175.316 174.900 0.021 0.000 1.205 86 G CA 0.002 45.111 45.100 0.016 0.000 1.252 86 G HN 0.229 nan 8.290 nan 0.000 0.668 87 I N -1.392 119.192 120.570 0.024 0.000 3.318 87 I HA -0.196 3.974 4.170 0.000 0.000 0.253 87 I C -0.276 175.863 176.117 0.036 0.000 0.617 87 I CA 1.468 62.787 61.300 0.032 0.000 1.449 87 I CB -1.808 36.211 38.000 0.032 0.000 1.146 87 I HN 0.257 nan 8.210 nan 0.000 0.382 88 K N 2.106 122.525 120.400 0.031 0.000 2.179 88 K HA 0.234 4.554 4.320 0.000 0.000 0.238 88 K C 1.027 177.648 176.600 0.035 0.000 1.033 88 K CA 0.348 56.653 56.287 0.031 0.000 0.926 88 K CB 0.179 32.693 32.500 0.023 0.000 1.151 88 K HN 0.322 nan 8.250 nan 0.000 0.492 89 D N -0.416 120.005 120.400 0.035 0.000 3.039 89 D HA -0.207 4.433 4.640 0.000 0.000 0.222 89 D C -0.158 176.175 176.300 0.054 0.000 1.179 89 D CA 0.854 54.876 54.000 0.038 0.000 0.880 89 D CB -1.273 39.544 40.800 0.028 0.000 1.115 89 D HN 0.352 nan 8.370 nan 0.000 0.416 90 V N -1.615 118.338 119.914 0.066 0.000 3.665 90 V HA -0.263 3.857 4.120 0.000 0.000 0.523 90 V C 0.280 176.427 176.094 0.089 0.000 0.682 90 V CA 1.111 63.469 62.300 0.096 0.000 2.080 90 V CB -0.319 31.576 31.823 0.121 0.000 2.492 90 V HN 0.445 nan 8.190 nan 0.000 0.514 91 S N 1.144 116.903 115.700 0.097 0.000 2.503 91 S HA 0.803 5.273 4.470 0.000 0.000 0.301 91 S C -0.921 173.601 174.600 -0.129 0.000 1.087 91 S CA -0.492 57.712 58.200 0.007 0.000 1.042 91 S CB 1.212 64.394 63.200 -0.030 0.000 1.043 91 S HN 1.256 nan 8.310 nan 0.000 0.489 92 F N 3.445 123.240 119.950 -0.257 0.000 2.371 92 F HA 0.509 5.036 4.527 0.000 0.000 0.329 92 F C 0.092 175.577 175.800 -0.526 0.000 1.107 92 F CA -0.712 57.084 58.000 -0.339 0.000 1.137 92 F CB 0.952 39.855 39.000 -0.162 0.000 1.214 92 F HN 0.517 nan 8.300 nan 0.000 0.536 93 D N 4.190 123.473 120.400 -1.861 0.000 2.427 93 D HA 0.132 4.772 4.640 0.000 0.000 0.226 93 D C -0.749 174.678 176.300 -1.455 0.000 1.076 93 D CA -0.680 52.502 54.000 -1.363 0.000 0.849 93 D CB 0.762 41.040 40.800 -0.868 0.000 1.052 93 D HN 0.488 nan 8.370 nan 0.000 0.515 94 R N 2.709 122.795 120.500 -0.690 0.000 2.474 94 R HA 0.030 4.370 4.340 0.000 0.000 0.339 94 R C 1.008 177.254 176.300 -0.091 0.000 1.033 94 R CA 0.297 56.305 56.100 -0.153 0.000 0.997 94 R CB -0.645 29.686 30.300 0.052 0.000 0.963 94 R HN 0.244 nan 8.270 nan 0.000 0.438 95 S N 3.246 118.922 115.700 -0.040 0.000 2.399 95 S HA -0.266 4.204 4.470 0.000 0.000 0.235 95 S C 1.680 176.335 174.600 0.091 0.000 1.063 95 S CA 1.690 59.916 58.200 0.042 0.000 1.070 95 S CB -0.623 62.626 63.200 0.081 0.000 0.904 95 S HN 0.962 nan 8.310 nan 0.000 0.456 96 G N 0.810 109.650 108.800 0.067 0.000 4.982 96 G HA2 -0.394 3.566 3.960 0.000 0.000 0.351 96 G HA3 -0.394 3.566 3.960 0.000 0.000 0.351 96 G C 0.538 175.452 174.900 0.024 0.000 1.462 96 G CA 1.163 46.285 45.100 0.037 0.000 1.248 96 G HN 0.464 nan 8.290 nan 0.000 0.842 97 F N 0.284 120.228 119.950 -0.009 0.000 2.935 97 F HA 0.650 5.177 4.527 0.000 0.000 0.167 97 F C 1.660 177.490 175.800 0.049 0.000 1.379 97 F CA 0.729 58.728 58.000 -0.003 0.000 0.910 97 F CB -0.385 38.599 39.000 -0.026 0.000 2.105 97 F HN 0.349 nan 8.300 nan 0.000 0.514 98 Q N -0.314 119.836 119.800 0.583 0.000 2.985 98 Q HA 0.123 4.463 4.340 0.000 0.000 0.318 98 Q C -1.282 174.919 176.000 0.335 0.000 1.148 98 Q CA 0.211 56.226 55.803 0.353 0.000 0.375 98 Q CB 0.351 29.238 28.738 0.248 0.000 5.543 98 Q HN 0.524 nan 8.270 nan 0.000 0.322 99 Y N 0.186 120.543 120.300 0.095 0.000 2.637 99 Y HA 0.168 4.718 4.550 0.000 0.000 0.278 99 Y C -0.961 174.913 175.900 -0.043 0.000 1.032 99 Y CA 0.091 58.208 58.100 0.028 0.000 1.492 99 Y CB -0.403 38.061 38.460 0.006 0.000 1.169 99 Y HN 0.691 nan 8.280 nan 0.000 0.476 100 H N 0.379 119.329 119.070 -0.201 0.000 5.026 100 H HA 0.483 5.039 4.556 0.000 0.000 0.093 100 H C 1.441 176.643 175.328 -0.210 0.000 1.280 100 H CA 0.509 56.441 56.048 -0.194 0.000 0.638 100 H CB 0.202 29.907 29.762 -0.096 0.000 1.496 100 H HN 0.438 nan 8.280 nan 0.000 0.131 101 G N 0.568 109.391 108.800 0.038 0.000 2.622 101 G HA2 -0.122 3.838 3.960 0.000 0.000 0.156 101 G HA3 -0.122 3.838 3.960 0.000 0.000 0.156 101 G C 0.967 175.825 174.900 -0.068 0.000 1.775 101 G CA 0.639 45.721 45.100 -0.031 0.000 0.928 101 G HN 0.332 nan 8.290 nan 0.000 0.384 102 R N -0.602 119.866 120.500 -0.052 0.000 2.143 102 R HA -0.172 4.168 4.340 0.000 0.000 0.239 102 R C 2.607 178.885 176.300 -0.036 0.000 1.126 102 R CA 1.867 57.947 56.100 -0.032 0.000 0.927 102 R CB -1.323 28.969 30.300 -0.014 0.000 0.860 102 R HN 0.248 nan 8.270 nan 0.000 0.433 103 V N 1.161 121.049 119.914 -0.043 0.000 2.220 103 V HA -0.386 3.734 4.120 0.000 0.000 0.250 103 V C 2.612 178.658 176.094 -0.079 0.000 1.053 103 V CA 2.431 64.722 62.300 -0.015 0.000 1.019 103 V CB -0.868 30.965 31.823 0.016 0.000 0.646 103 V HN 0.496 nan 8.190 nan 0.000 0.455 104 Q N -0.011 119.612 119.800 -0.294 0.000 2.077 104 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 104 Q C 2.207 178.032 176.000 -0.292 0.000 0.989 104 Q CA 2.449 57.856 55.803 -0.659 0.000 0.853 104 Q CB -0.418 27.637 28.738 -1.138 0.000 0.907 104 Q HN 0.646 nan 8.270 nan 0.000 0.418 105 A N 1.284 123.992 122.820 -0.187 0.000 1.958 105 A HA -0.228 4.092 4.320 0.000 0.000 0.221 105 A C 2.057 179.616 177.584 -0.042 0.000 1.178 105 A CA 1.636 53.615 52.037 -0.097 0.000 0.642 105 A CB -0.886 18.078 19.000 -0.060 0.000 0.816 105 A HN 0.604 nan 8.150 nan 0.000 0.453 106 L N -0.950 120.266 121.223 -0.011 0.000 1.988 106 L HA -0.085 4.255 4.340 0.000 0.000 0.207 106 L C 2.865 179.785 176.870 0.083 0.000 1.071 106 L CA 1.588 56.454 54.840 0.043 0.000 0.744 106 L CB -0.544 41.557 42.059 0.070 0.000 0.893 106 L HN 0.382 nan 8.230 nan 0.000 0.433 107 A N 0.094 122.994 122.820 0.132 0.000 1.927 107 A HA -0.313 4.007 4.320 0.000 0.000 0.220 107 A C 1.810 179.428 177.584 0.057 0.000 1.185 107 A CA 2.285 54.483 52.037 0.269 0.000 0.639 107 A CB -0.953 18.319 19.000 0.454 0.000 0.820 107 A HN 0.620 nan 8.150 nan 0.000 0.451 108 D N 0.072 120.464 120.400 -0.015 0.000 2.123 108 D HA -0.083 4.557 4.640 0.000 0.000 0.196 108 D C 2.181 178.446 176.300 -0.057 0.000 0.992 108 D CA 1.618 55.574 54.000 -0.072 0.000 0.833 108 D CB -0.556 40.201 40.800 -0.072 0.000 0.954 108 D HN 0.485 nan 8.370 nan 0.000 0.455 109 A N 1.135 123.948 122.820 -0.013 0.000 1.873 109 A HA 0.016 4.336 4.320 0.000 0.000 0.215 109 A C 2.344 179.940 177.584 0.020 0.000 1.186 109 A CA 2.106 54.145 52.037 0.003 0.000 0.616 109 A CB -0.842 18.169 19.000 0.019 0.000 0.823 109 A HN 0.225 nan 8.150 nan 0.000 0.442 110 A N -0.375 122.489 122.820 0.073 0.000 2.032 110 A HA -0.205 4.115 4.320 0.000 0.000 0.221 110 A C 2.238 179.859 177.584 0.061 0.000 1.165 110 A CA 1.772 53.897 52.037 0.145 0.000 0.645 110 A CB -0.399 18.830 19.000 0.381 0.000 0.807 110 A HN 0.582 nan 8.150 nan 0.000 0.453 111 R N -1.212 119.227 120.500 -0.101 0.000 2.189 111 R HA 0.060 4.400 4.340 0.000 0.000 0.203 111 R C 1.866 178.111 176.300 -0.091 0.000 1.012 111 R CA 0.622 56.610 56.100 -0.186 0.000 1.015 111 R CB -0.176 29.899 30.300 -0.375 0.000 0.938 111 R HN 0.623 nan 8.270 nan 0.000 0.472 112 E N 0.732 120.894 120.200 -0.063 0.000 2.169 112 E HA -0.279 4.071 4.350 0.000 0.000 0.202 112 E C 1.498 178.084 176.600 -0.023 0.000 1.016 112 E CA 1.787 58.164 56.400 -0.039 0.000 0.817 112 E CB 0.015 29.701 29.700 -0.023 0.000 0.736 112 E HN 0.378 nan 8.360 nan 0.000 0.462 113 A N 0.234 123.047 122.820 -0.011 0.000 2.182 113 A HA 0.438 4.758 4.320 0.000 0.000 0.222 113 A C 1.215 178.802 177.584 0.005 0.000 1.904 113 A CA 0.618 52.656 52.037 0.001 0.000 0.808 113 A CB -0.332 18.674 19.000 0.011 0.000 1.404 113 A HN 0.283 nan 8.150 nan 0.000 0.587 114 G N -2.008 106.806 108.800 0.023 0.000 3.107 114 G HA2 0.565 4.525 3.960 0.000 0.000 0.232 114 G HA3 0.565 4.525 3.960 0.000 0.000 0.232 114 G C -0.517 174.419 174.900 0.061 0.000 1.339 114 G CA -0.531 44.591 45.100 0.037 0.000 1.033 114 G HN 0.988 nan 8.290 nan 0.000 0.567 115 L N -2.284 118.997 121.223 0.097 0.000 0.588 115 L HA -0.165 4.175 4.340 0.000 0.000 0.356 115 L C -1.087 175.859 176.870 0.126 0.000 0.998 115 L CA 0.210 55.159 54.840 0.182 0.000 1.223 115 L CB -0.378 41.892 42.059 0.353 0.000 0.010 115 L HN 0.633 nan 8.230 nan 0.000 0.092 116 Q N 1.990 121.916 119.800 0.210 0.000 2.589 116 Q HA 0.702 5.042 4.340 0.000 0.000 0.245 116 Q C -0.904 175.225 176.000 0.215 0.000 0.931 116 Q CA -0.281 55.580 55.803 0.096 0.000 0.730 116 Q CB 1.592 30.372 28.738 0.071 0.000 1.315 116 Q HN 0.383 nan 8.270 nan 0.000 0.469 117 F N 0.000 119.963 119.950 0.022 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.012 58.000 0.019 0.000 1.383 117 F CB 0.000 39.005 39.000 0.008 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574