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 3iq3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcNPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADP c 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.691 174.600 0.152 0.000 1.055 1 S CA 0.000 58.265 58.200 0.108 0.000 1.107 1 S CB 0.000 63.241 63.200 0.069 0.000 0.593 2 L N 0.339 121.658 121.223 0.160 0.000 2.191 2 L HA 0.087 4.866 4.340 0.732 0.000 0.212 2 L C 2.272 179.216 176.870 0.125 0.000 1.103 2 L CA 1.572 56.509 54.840 0.162 0.000 0.769 2 L CB -0.544 41.605 42.059 0.150 0.000 0.908 2 L HN 0.709 nan 8.230 nan 0.000 0.438 3 F N 1.254 121.216 119.950 0.020 0.000 2.102 3 F HA -0.246 4.720 4.527 0.732 0.000 0.298 3 F C 2.318 178.123 175.800 0.007 0.000 1.105 3 F CA 1.842 59.844 58.000 0.003 0.000 1.239 3 F CB 0.040 39.026 39.000 -0.023 0.000 0.991 3 F HN -0.009 nan 8.300 nan 0.000 0.474 4 E N 0.427 120.661 120.200 0.057 0.000 2.077 4 E HA -0.198 4.591 4.350 0.732 0.000 0.193 4 E C 1.953 178.523 176.600 -0.050 0.000 0.989 4 E CA 1.323 57.717 56.400 -0.010 0.000 0.800 4 E CB -0.612 28.913 29.700 -0.292 0.000 0.746 4 E HN 0.422 nan 8.360 nan 0.000 0.452 5 L N 0.425 121.660 121.223 0.021 0.000 1.989 5 L HA -0.080 4.700 4.340 0.732 0.000 0.211 5 L C 2.135 178.948 176.870 -0.095 0.000 1.071 5 L CA 2.491 57.340 54.840 0.016 0.000 0.749 5 L CB -1.141 40.989 42.059 0.118 0.000 0.890 5 L HN 0.180 nan 8.230 nan 0.000 0.431 6 G N -0.957 107.772 108.800 -0.119 0.000 2.418 6 G HA2 -0.334 4.065 3.960 0.732 0.000 0.217 6 G HA3 -0.334 4.065 3.960 0.732 0.000 0.217 6 G C 1.737 176.509 174.900 -0.212 0.000 1.158 6 G CA 0.884 45.896 45.100 -0.147 0.000 0.771 6 G HN 0.463 nan 8.290 nan 0.000 0.545 7 K N -0.382 119.815 120.400 -0.339 0.000 2.057 7 K HA 0.011 4.770 4.320 0.732 0.000 0.207 7 K C 2.601 179.121 176.600 -0.133 0.000 1.049 7 K CA 1.144 57.260 56.287 -0.284 0.000 0.931 7 K CB -0.212 32.081 32.500 -0.345 0.000 0.714 7 K HN 0.299 nan 8.250 nan 0.000 0.440 8 M N 0.338 119.874 119.600 -0.106 0.000 2.175 8 M HA -0.147 4.772 4.480 0.732 0.000 0.264 8 M C 2.075 178.307 176.300 -0.113 0.000 1.063 8 M CA 1.413 56.649 55.300 -0.107 0.000 1.119 8 M CB -0.172 32.306 32.600 -0.204 0.000 1.377 8 M HN 0.175 nan 8.290 nan 0.000 0.415 9 I N -0.046 120.439 120.570 -0.142 0.000 2.252 9 I HA -0.288 4.321 4.170 0.732 0.000 0.245 9 I C 2.388 178.447 176.117 -0.097 0.000 1.102 9 I CA 0.816 62.024 61.300 -0.153 0.000 1.385 9 I CB -0.368 37.528 38.000 -0.173 0.000 1.064 9 I HN 0.267 nan 8.210 nan 0.000 0.414 10 L N 0.774 121.938 121.223 -0.098 0.000 2.017 10 L HA -0.258 4.521 4.340 0.732 0.000 0.208 10 L C 2.470 179.266 176.870 -0.123 0.000 1.073 10 L CA 1.918 56.702 54.840 -0.094 0.000 0.745 10 L CB -0.709 41.278 42.059 -0.120 0.000 0.894 10 L HN 0.229 nan 8.230 nan 0.000 0.432 11 Q N -0.869 118.822 119.800 -0.183 0.000 2.084 11 Q HA -0.180 4.600 4.340 0.732 0.000 0.202 11 Q C 2.109 178.069 176.000 -0.066 0.000 0.978 11 Q CA 1.659 57.282 55.803 -0.300 0.000 0.844 11 Q CB -0.122 28.282 28.738 -0.556 0.000 0.898 11 Q HN 0.559 nan 8.270 nan 0.000 0.426 12 E N -0.202 120.006 120.200 0.013 0.000 2.028 12 E HA -0.116 4.673 4.350 0.732 0.000 0.190 12 E C 2.215 178.834 176.600 0.031 0.000 0.984 12 E CA 1.893 58.339 56.400 0.075 0.000 0.800 12 E CB -0.195 29.519 29.700 0.023 0.000 0.758 12 E HN 0.482 nan 8.360 nan 0.000 0.448 13 T N -3.030 111.517 114.554 -0.011 0.000 3.054 13 T HA 0.186 4.975 4.350 0.732 0.000 0.259 13 T C 1.604 176.301 174.700 -0.005 0.000 1.092 13 T CA 1.078 63.178 62.100 -0.000 0.000 1.121 13 T CB 0.259 69.149 68.868 0.036 0.000 0.912 13 T HN 0.284 nan 8.240 nan 0.000 0.489 14 G N 1.461 110.250 108.800 -0.019 0.000 2.184 14 G HA2 -0.213 4.186 3.960 0.732 0.000 0.264 14 G HA3 -0.213 4.186 3.960 0.732 0.000 0.264 14 G C -0.010 174.867 174.900 -0.039 0.000 0.975 14 G CA 0.224 45.306 45.100 -0.031 0.000 0.642 14 G HN 0.625 nan 8.290 nan 0.000 0.536 15 K N 0.652 121.037 120.400 -0.026 0.000 2.138 15 K HA 0.313 5.072 4.320 0.732 0.000 0.263 15 K C 0.169 176.758 176.600 -0.019 0.000 0.965 15 K CA -1.088 55.173 56.287 -0.043 0.000 0.868 15 K CB 1.006 33.467 32.500 -0.066 0.000 1.083 15 K HN 0.204 nan 8.250 nan 0.000 0.443 16 N N 4.218 122.895 118.700 -0.038 0.000 2.411 16 N HA -0.042 5.137 4.740 0.732 0.000 0.265 16 N C -1.678 173.839 175.510 0.013 0.000 1.266 16 N CA -0.804 52.235 53.050 -0.018 0.000 0.889 16 N CB 0.802 39.277 38.487 -0.020 0.000 1.069 16 N HN 0.189 nan 8.380 nan 0.000 0.476 17 P HA -0.061 nan 4.420 nan 0.000 0.217 17 P C 0.886 178.263 177.300 0.128 0.000 1.151 17 P CA 1.066 64.250 63.100 0.140 0.000 0.828 17 P CB 0.066 31.807 31.700 0.067 0.000 0.788 18 A N 0.614 123.481 122.820 0.077 0.000 1.877 18 A HA -0.202 4.557 4.320 0.732 0.000 0.216 18 A C 2.395 180.026 177.584 0.077 0.000 1.186 18 A CA 2.045 54.136 52.037 0.090 0.000 0.620 18 A CB -1.246 17.805 19.000 0.084 0.000 0.822 18 A HN 0.138 nan 8.150 nan 0.000 0.443 19 K N -0.627 119.797 120.400 0.039 0.000 2.057 19 K HA -0.075 4.684 4.320 0.732 0.000 0.206 19 K C 2.197 178.759 176.600 -0.063 0.000 1.050 19 K CA 1.609 57.917 56.287 0.034 0.000 0.935 19 K CB -0.148 32.361 32.500 0.014 0.000 0.715 19 K HN 0.409 nan 8.250 nan 0.000 0.439 20 S N -0.750 114.819 115.700 -0.219 0.000 2.406 20 S HA -0.012 4.897 4.470 0.732 0.000 0.224 20 S C 0.721 174.960 174.600 -0.601 0.000 1.030 20 S CA 0.699 58.564 58.200 -0.558 0.000 0.958 20 S CB 0.029 62.549 63.200 -1.133 0.000 0.811 20 S HN 0.365 nan 8.310 nan 0.000 0.489 21 Y N -0.293 120.044 120.300 0.062 0.000 2.563 21 Y HA 0.384 5.375 4.550 0.735 0.000 0.250 21 Y C 2.021 177.963 175.900 0.070 0.000 1.126 21 Y CA -0.526 57.609 58.100 0.059 0.000 1.231 21 Y CB -0.459 37.988 38.460 -0.022 0.000 1.288 21 Y HN 0.219 nan 8.280 nan 0.000 0.537 22 G N 0.874 109.769 108.800 0.158 0.000 2.471 22 G HA2 0.169 4.568 3.960 0.732 0.000 0.219 22 G HA3 0.169 4.568 3.960 0.732 0.000 0.219 22 G C 0.549 175.542 174.900 0.154 0.000 1.125 22 G CA 0.824 46.016 45.100 0.155 0.000 0.775 22 G HN 0.319 nan 8.290 nan 0.000 0.548 23 A N -1.129 121.750 122.820 0.099 0.000 2.741 23 A HA 0.543 5.302 4.320 0.732 0.000 0.298 23 A C -1.764 175.822 177.584 0.004 0.000 1.153 23 A CA -0.515 51.573 52.037 0.085 0.000 0.816 23 A CB 0.343 19.444 19.000 0.168 0.000 1.396 23 A HN 0.300 nan 8.150 nan 0.000 0.407 24 Y N 1.836 122.128 120.300 -0.015 0.000 2.373 24 Y HA 0.531 5.509 4.550 0.714 0.000 0.336 24 Y C 0.772 176.657 175.900 -0.025 0.000 0.979 24 Y CA 0.554 58.632 58.100 -0.037 0.000 1.080 24 Y CB 1.505 39.970 38.460 0.008 0.000 1.190 24 Y HN 1.913 nan 8.280 nan 0.000 0.446 25 G N 2.859 111.414 108.800 -0.407 0.000 2.582 25 G HA2 -0.341 4.058 3.960 0.732 0.000 0.288 25 G HA3 -0.341 4.058 3.960 0.732 0.000 0.288 25 G C 0.638 175.459 174.900 -0.131 0.000 1.247 25 G CA 0.220 45.039 45.100 -0.469 0.000 0.972 25 G HN 0.907 nan 8.290 nan 0.000 0.557 26 c N 0.032 118.557 118.600 -0.125 0.000 2.926 26 c HA 0.359 5.368 4.570 0.732 0.000 0.272 26 c C 2.064 176.200 174.090 0.078 0.000 1.249 26 c CA 0.888 57.233 56.329 0.027 0.000 1.691 26 c CB -1.256 41.249 42.510 -0.009 0.000 1.983 26 c HN 0.622 nan 8.230 nan 0.000 0.615 27 N N -1.537 117.216 118.700 0.088 0.000 2.218 27 N HA 0.105 5.284 4.740 0.732 0.000 0.224 27 N C -0.231 175.356 175.510 0.127 0.000 1.248 27 N CA 0.056 53.177 53.050 0.120 0.000 0.875 27 N CB 0.198 38.775 38.487 0.150 0.000 1.165 27 N HN 0.223 nan 8.380 nan 0.000 0.485 28 c N 1.566 120.264 118.600 0.162 0.000 2.373 28 c HA 0.619 5.628 4.570 0.732 0.000 0.354 28 c C 1.804 175.997 174.090 0.172 0.000 1.249 28 c CA 0.135 56.571 56.329 0.178 0.000 1.784 28 c CB -0.568 42.106 42.510 0.273 0.000 2.408 28 c HN 0.808 nan 8.230 nan 0.000 0.542 29 G N 2.886 111.774 108.800 0.148 0.000 2.779 29 G HA2 -0.275 4.124 3.960 0.732 0.000 0.230 29 G HA3 -0.275 4.124 3.960 0.732 0.000 0.230 29 G C 0.463 175.444 174.900 0.134 0.000 1.243 29 G CA 0.575 45.762 45.100 0.145 0.000 0.769 29 G HN 1.640 nan 8.290 nan 0.000 0.516 30 V N 1.037 121.032 119.914 0.135 0.000 3.230 30 V HA 0.437 4.996 4.120 0.732 0.000 0.302 30 V C 1.356 177.514 176.094 0.106 0.000 1.158 30 V CA -0.220 62.154 62.300 0.123 0.000 1.279 30 V CB 0.777 32.676 31.823 0.126 0.000 0.983 30 V HN 0.907 nan 8.190 nan 0.000 0.506 31 L N 4.961 126.240 121.223 0.094 0.000 2.410 31 L HA 0.584 5.363 4.340 0.732 0.000 0.273 31 L C 0.861 177.776 176.870 0.076 0.000 1.144 31 L CA 1.908 56.797 54.840 0.081 0.000 0.863 31 L CB -0.342 41.758 42.059 0.068 0.000 1.140 31 L HN 1.583 nan 8.230 nan 0.000 0.463 32 G N 6.306 115.148 108.800 0.070 0.000 2.698 32 G HA2 -0.260 4.139 3.960 0.732 0.000 0.233 32 G HA3 -0.260 4.139 3.960 0.732 0.000 0.233 32 G C -0.318 174.625 174.900 0.073 0.000 1.352 32 G CA -0.301 44.835 45.100 0.061 0.000 0.879 32 G HN 0.796 nan 8.290 nan 0.000 0.567 33 R N -0.529 120.017 120.500 0.078 0.000 2.787 33 R HA 0.707 5.486 4.340 0.732 0.000 0.271 33 R C 0.441 176.822 176.300 0.135 0.000 0.993 33 R CA -0.075 56.101 56.100 0.126 0.000 0.993 33 R CB 1.871 32.253 30.300 0.136 0.000 1.155 33 R HN 1.238 nan 8.270 nan 0.000 0.486 34 G N 0.473 109.364 108.800 0.151 0.000 2.690 34 G HA2 0.242 4.641 3.960 0.732 0.000 0.291 34 G HA3 0.242 4.641 3.960 0.732 0.000 0.291 34 G C -1.505 173.411 174.900 0.027 0.000 1.403 34 G CA -0.830 44.321 45.100 0.086 0.000 0.864 34 G HN 0.421 nan 8.290 nan 0.000 0.480 35 K N 1.164 121.546 120.400 -0.030 0.000 2.466 35 K HA 0.142 4.901 4.320 0.732 0.000 0.278 35 K C -2.119 174.385 176.600 -0.160 0.000 1.048 35 K CA -0.662 55.550 56.287 -0.124 0.000 1.088 35 K CB 0.259 32.706 32.500 -0.088 0.000 0.884 35 K HN 0.039 nan 8.250 nan 0.000 0.478 36 P HA -0.029 nan 4.420 nan 0.000 0.265 36 P C -0.182 176.960 177.300 -0.262 0.000 1.193 36 P CA -0.119 62.852 63.100 -0.214 0.000 0.765 36 P CB 0.686 32.256 31.700 -0.216 0.000 0.823 37 K N 1.857 122.016 120.400 -0.402 0.000 2.228 37 K HA 0.014 4.773 4.320 0.732 0.000 0.202 37 K C 0.624 176.950 176.600 -0.456 0.000 1.051 37 K CA 1.335 57.248 56.287 -0.623 0.000 0.960 37 K CB -0.375 31.279 32.500 -1.410 0.000 0.743 37 K HN 0.677 nan 8.250 nan 0.000 0.458 38 D N -3.338 116.892 120.400 -0.283 0.000 2.879 38 D HA 0.176 5.255 4.640 0.732 0.000 0.346 38 D C 0.471 176.749 176.300 -0.036 0.000 1.390 38 D CA -0.020 53.919 54.000 -0.102 0.000 0.838 38 D CB 0.017 40.821 40.800 0.007 0.000 1.416 38 D HN -0.172 nan 8.370 nan 0.000 0.493 39 A N -0.215 122.612 122.820 0.011 0.000 1.902 39 A HA -0.053 4.706 4.320 0.732 0.000 0.217 39 A C 1.973 179.568 177.584 0.018 0.000 1.181 39 A CA 2.617 54.661 52.037 0.010 0.000 0.623 39 A CB -1.322 17.690 19.000 0.021 0.000 0.818 39 A HN 0.609 nan 8.150 nan 0.000 0.443 40 T N -0.122 114.458 114.554 0.044 0.000 2.665 40 T HA -0.178 4.611 4.350 0.732 0.000 0.268 40 T C 1.753 176.464 174.700 0.019 0.000 1.035 40 T CA 1.831 63.931 62.100 -0.000 0.000 1.151 40 T CB -0.399 68.403 68.868 -0.110 0.000 0.862 40 T HN 0.576 nan 8.240 nan 0.000 0.438 41 D N 0.500 120.965 120.400 0.108 0.000 2.144 41 D HA -0.049 5.030 4.640 0.732 0.000 0.200 41 D C 2.288 178.625 176.300 0.061 0.000 0.978 41 D CA 0.848 54.915 54.000 0.112 0.000 0.833 41 D CB -0.210 40.587 40.800 -0.004 0.000 0.961 41 D HN 0.244 nan 8.370 nan 0.000 0.470 42 R N -0.417 120.095 120.500 0.020 0.000 2.105 42 R HA -0.122 4.657 4.340 0.732 0.000 0.239 42 R C 2.310 178.666 176.300 0.093 0.000 1.135 42 R CA 1.498 57.623 56.100 0.041 0.000 0.967 42 R CB -0.443 29.848 30.300 -0.016 0.000 0.861 42 R HN 0.251 nan 8.270 nan 0.000 0.442 43 c N -0.478 118.138 118.600 0.028 0.000 2.413 43 c HA -0.169 4.840 4.570 0.732 0.000 0.276 43 c C 2.866 176.960 174.090 0.006 0.000 1.248 43 c CA 0.599 56.921 56.329 -0.012 0.000 1.742 43 c CB -1.013 41.439 42.510 -0.097 0.000 2.017 43 c HN 0.678 nan 8.230 nan 0.000 0.481 44 c N -1.054 117.559 118.600 0.021 0.000 2.457 44 c HA -0.080 4.929 4.570 0.732 0.000 0.278 44 c C 2.512 176.651 174.090 0.082 0.000 1.309 44 c CA 0.780 57.132 56.329 0.037 0.000 1.735 44 c CB -1.594 40.951 42.510 0.059 0.000 1.992 44 c HN 0.713 nan 8.230 nan 0.000 0.493 45 Y N 1.830 122.125 120.300 -0.009 0.000 2.097 45 Y HA -0.239 4.748 4.550 0.728 0.000 0.282 45 Y C 2.397 178.283 175.900 -0.024 0.000 1.152 45 Y CA 2.063 60.154 58.100 -0.016 0.000 1.136 45 Y CB -0.636 37.811 38.460 -0.021 0.000 0.975 45 Y HN 0.100 nan 8.280 nan 0.000 0.498 46 V N 0.763 120.720 119.914 0.072 0.000 2.332 46 V HA -0.376 4.183 4.120 0.732 0.000 0.248 46 V C 2.517 178.538 176.094 -0.121 0.000 1.055 46 V CA 2.433 64.714 62.300 -0.032 0.000 1.038 46 V CB -1.012 30.847 31.823 0.060 0.000 0.651 46 V HN 0.642 nan 8.190 nan 0.000 0.450 47 H N 0.419 119.363 119.070 -0.210 0.000 2.321 47 H HA -0.179 4.815 4.556 0.730 0.000 0.300 47 H C 2.465 177.527 175.328 -0.442 0.000 1.087 47 H CA 2.097 57.948 56.048 -0.329 0.000 1.319 47 H CB 0.186 29.739 29.762 -0.349 0.000 1.379 47 H HN 0.373 nan 8.280 nan 0.000 0.501 48 K N -0.204 119.957 120.400 -0.398 0.000 2.097 48 K HA -0.105 4.654 4.320 0.732 0.000 0.206 48 K C 2.513 178.938 176.600 -0.291 0.000 1.049 48 K CA 1.339 57.399 56.287 -0.380 0.000 0.933 48 K CB -0.017 32.358 32.500 -0.209 0.000 0.717 48 K HN 0.293 nan 8.250 nan 0.000 0.442 49 c N 0.028 118.413 118.600 -0.359 0.000 2.422 49 c HA -0.122 4.887 4.570 0.732 0.000 0.279 49 c C 2.899 176.894 174.090 -0.158 0.000 1.305 49 c CA 0.066 56.230 56.329 -0.274 0.000 1.757 49 c CB -0.906 41.392 42.510 -0.355 0.000 1.962 49 c HN 0.662 nan 8.230 nan 0.000 0.499 50 c N -0.254 118.242 118.600 -0.173 0.000 2.429 50 c HA -0.121 4.888 4.570 0.732 0.000 0.277 50 c C 2.620 176.723 174.090 0.021 0.000 1.262 50 c CA 0.970 57.246 56.329 -0.087 0.000 1.733 50 c CB -1.417 41.032 42.510 -0.101 0.000 2.010 50 c HN 0.648 nan 8.230 nan 0.000 0.483 51 Y N 1.323 121.479 120.300 -0.240 0.000 2.242 51 Y HA -0.045 4.943 4.550 0.730 0.000 0.291 51 Y C 2.523 178.344 175.900 -0.131 0.000 1.137 51 Y CA 1.247 59.225 58.100 -0.203 0.000 1.181 51 Y CB -0.778 37.533 38.460 -0.249 0.000 0.989 51 Y HN 0.424 nan 8.280 nan 0.000 0.527 52 K N 0.114 120.540 120.400 0.043 0.000 2.280 52 K HA -0.150 4.610 4.320 0.732 0.000 0.202 52 K C 1.856 178.447 176.600 -0.014 0.000 1.047 52 K CA 0.903 57.188 56.287 -0.003 0.000 0.942 52 K CB -0.047 32.434 32.500 -0.032 0.000 0.739 52 K HN 0.312 nan 8.250 nan 0.000 0.457 53 K N 0.681 121.072 120.400 -0.014 0.000 2.217 53 K HA 0.015 4.774 4.320 0.732 0.000 0.202 53 K C 0.705 177.293 176.600 -0.020 0.000 1.051 53 K CA 0.367 56.644 56.287 -0.018 0.000 0.952 53 K CB -0.051 32.439 32.500 -0.018 0.000 0.736 53 K HN 0.110 nan 8.250 nan 0.000 0.453 54 L N 2.318 123.526 121.223 -0.024 0.000 2.453 54 L HA 0.021 4.800 4.340 0.732 0.000 0.272 54 L C 0.455 177.301 176.870 -0.040 0.000 1.182 54 L CA 0.106 54.922 54.840 -0.041 0.000 0.858 54 L CB 0.372 42.386 42.059 -0.075 0.000 1.120 54 L HN 0.155 nan 8.230 nan 0.000 0.474 55 T N -1.167 113.366 114.554 -0.034 0.000 2.921 55 T HA 0.658 5.447 4.350 0.732 0.000 0.297 55 T C 0.422 175.106 174.700 -0.027 0.000 1.013 55 T CA -0.027 62.055 62.100 -0.029 0.000 0.990 55 T CB 1.995 70.850 68.868 -0.021 0.000 1.023 55 T HN 0.898 nan 8.240 nan 0.000 0.447 56 G N 0.954 109.739 108.800 -0.026 0.000 2.284 56 G HA2 -0.046 4.353 3.960 0.732 0.000 0.201 56 G HA3 -0.046 4.353 3.960 0.732 0.000 0.201 56 G C 0.290 175.178 174.900 -0.021 0.000 0.998 56 G CA 0.226 45.314 45.100 -0.020 0.000 0.651 56 G HN 2.052 nan 8.290 nan 0.000 0.489 57 c N -0.986 117.593 118.600 -0.034 0.000 3.311 57 c HA 0.824 5.833 4.570 0.732 0.000 0.325 57 c C -0.546 173.506 174.090 -0.062 0.000 1.352 57 c CA -1.038 55.270 56.329 -0.034 0.000 1.308 57 c CB 1.642 44.138 42.510 -0.023 0.000 1.619 57 c HN 0.468 nan 8.230 nan 0.000 0.469 58 N N 2.127 120.794 118.700 -0.055 0.000 2.485 58 N HA 0.418 5.598 4.740 0.732 0.000 0.243 58 N C -1.462 173.972 175.510 -0.127 0.000 0.987 58 N CA -1.930 51.072 53.050 -0.081 0.000 0.940 58 N CB 1.678 40.140 38.487 -0.041 0.000 1.122 58 N HN 0.570 nan 8.380 nan 0.000 0.509 59 P HA -0.106 nan 4.420 nan 0.000 0.218 59 P C 0.810 177.954 177.300 -0.261 0.000 1.149 59 P CA 1.090 63.881 63.100 -0.515 0.000 0.817 59 P CB 0.609 31.492 31.700 -1.362 0.000 0.785 60 K N 0.322 120.643 120.400 -0.133 0.000 2.076 60 K HA -0.066 4.694 4.320 0.732 0.000 0.204 60 K C 2.077 178.697 176.600 0.034 0.000 1.051 60 K CA 1.341 57.632 56.287 0.008 0.000 0.949 60 K CB -0.499 32.020 32.500 0.031 0.000 0.726 60 K HN 0.249 nan 8.250 nan 0.000 0.443 61 K N 0.426 120.832 120.400 0.010 0.000 2.313 61 K HA 0.010 4.769 4.320 0.732 0.000 0.197 61 K C -0.510 176.106 176.600 0.027 0.000 1.061 61 K CA 0.216 56.516 56.287 0.021 0.000 0.980 61 K CB 0.410 32.916 32.500 0.010 0.000 0.888 61 K HN -0.136 nan 8.250 nan 0.000 0.502 62 D N 2.567 122.987 120.400 0.033 0.000 2.343 62 D HA 0.085 5.164 4.640 0.732 0.000 0.255 62 D C -0.362 175.992 176.300 0.089 0.000 1.187 62 D CA 0.122 54.156 54.000 0.056 0.000 0.875 62 D CB 1.048 41.884 40.800 0.060 0.000 1.136 62 D HN 0.136 nan 8.370 nan 0.000 0.469 63 R N 1.868 122.393 120.500 0.042 0.000 2.582 63 R HA 0.403 5.182 4.340 0.732 0.000 0.271 63 R C -0.336 176.013 176.300 0.082 0.000 1.078 63 R CA -0.444 55.643 56.100 -0.023 0.000 1.127 63 R CB 0.577 30.847 30.300 -0.050 0.000 1.038 63 R HN 0.496 nan 8.270 nan 0.000 0.500 64 Y N -2.879 117.495 120.300 0.124 0.000 2.655 64 Y HA 0.475 5.464 4.550 0.730 0.000 0.336 64 Y C -0.959 175.046 175.900 0.175 0.000 1.154 64 Y CA -1.393 56.780 58.100 0.122 0.000 1.055 64 Y CB 1.015 39.544 38.460 0.114 0.000 1.295 64 Y HN 0.313 nan 8.280 nan 0.000 0.465 65 S N 1.738 117.680 115.700 0.404 0.000 2.499 65 S HA 0.574 5.483 4.470 0.732 0.000 0.279 65 S C -1.280 173.615 174.600 0.493 0.000 1.219 65 S CA -0.541 57.837 58.200 0.297 0.000 1.062 65 S CB -0.061 63.243 63.200 0.174 0.000 0.978 65 S HN 0.703 nan 8.310 nan 0.000 0.489 66 Y N -0.258 120.191 120.300 0.248 0.000 2.689 66 Y HA 0.834 5.823 4.550 0.731 0.000 0.333 66 Y C -0.659 175.350 175.900 0.182 0.000 1.190 66 Y CA -1.132 57.106 58.100 0.231 0.000 1.063 66 Y CB 0.654 39.296 38.460 0.305 0.000 1.294 66 Y HN 0.422 nan 8.280 nan 0.000 0.466 67 S N 0.781 116.618 115.700 0.228 0.000 2.634 67 S HA 0.366 5.275 4.470 0.732 0.000 0.296 67 S C -2.156 172.650 174.600 0.343 0.000 1.104 67 S CA -0.750 57.527 58.200 0.127 0.000 0.920 67 S CB 1.663 64.937 63.200 0.124 0.000 1.111 67 S HN 0.804 nan 8.310 nan 0.000 0.493 68 W N 2.938 124.259 121.300 0.035 0.000 2.296 68 W HA 0.432 5.533 4.660 0.734 0.000 0.316 68 W C -1.362 175.185 176.519 0.047 0.000 1.022 68 W CA -0.588 56.804 57.345 0.078 0.000 1.324 68 W CB 0.517 30.008 29.460 0.051 0.000 1.227 68 W HN 0.361 nan 8.180 nan 0.000 0.409 69 K N 5.675 125.969 120.400 -0.176 0.000 2.507 69 K HA 0.120 4.879 4.320 0.732 0.000 0.252 69 K C -0.342 176.068 176.600 -0.317 0.000 0.943 69 K CA -0.550 55.635 56.287 -0.170 0.000 0.808 69 K CB 1.631 34.096 32.500 -0.058 0.000 1.142 69 K HN 0.534 nan 8.250 nan 0.000 0.426 70 D N 2.879 123.105 120.400 -0.290 0.000 2.686 70 D HA -0.192 4.887 4.640 0.732 0.000 0.235 70 D C -0.526 175.491 176.300 -0.472 0.000 1.160 70 D CA 0.912 54.741 54.000 -0.284 0.000 0.645 70 D CB -0.598 40.100 40.800 -0.170 0.000 1.039 70 D HN 0.717 nan 8.370 nan 0.000 0.423 71 K N -1.769 118.097 120.400 -0.890 0.000 3.035 71 K HA -0.215 4.544 4.320 0.732 0.000 0.262 71 K C -0.283 175.586 176.600 -1.219 0.000 1.024 71 K CA 1.157 56.598 56.287 -1.410 0.000 0.748 71 K CB -1.636 30.568 32.500 -0.494 0.000 1.247 71 K HN 0.328 nan 8.250 nan 0.000 0.482 72 T N 0.515 114.466 114.554 -1.004 0.000 2.893 72 T HA 0.502 5.291 4.350 0.732 0.000 0.293 72 T C 0.278 174.859 174.700 -0.198 0.000 1.027 72 T CA -0.764 61.068 62.100 -0.446 0.000 0.988 72 T CB 1.678 70.403 68.868 -0.238 0.000 1.043 72 T HN 0.115 nan 8.240 nan 0.000 0.461 73 I N 2.768 123.391 120.570 0.089 0.000 2.452 73 I HA 0.219 4.828 4.170 0.732 0.000 0.287 73 I C -0.345 175.883 176.117 0.185 0.000 1.079 73 I CA -0.206 61.277 61.300 0.305 0.000 1.387 73 I CB 0.618 38.731 38.000 0.189 0.000 1.404 73 I HN 0.245 nan 8.210 nan 0.000 0.522 74 V N 6.822 126.901 119.914 0.274 0.000 2.326 74 V HA 0.186 4.745 4.120 0.732 0.000 0.281 74 V C 0.068 176.306 176.094 0.240 0.000 1.015 74 V CA -0.767 61.638 62.300 0.174 0.000 0.823 74 V CB 1.116 33.007 31.823 0.114 0.000 1.009 74 V HN 0.819 nan 8.190 nan 0.000 0.436 75 c N 4.026 122.721 118.600 0.158 0.000 2.611 75 c HA 0.388 5.397 4.570 0.732 0.000 0.416 75 c C 1.443 175.625 174.090 0.155 0.000 1.366 75 c CA 0.319 56.745 56.329 0.163 0.000 1.761 75 c CB -0.130 42.395 42.510 0.025 0.000 2.619 75 c HN 1.080 nan 8.230 nan 0.000 0.606 76 G N 3.346 112.266 108.800 0.201 0.000 4.912 76 G HA2 0.395 4.794 3.960 0.732 0.000 0.307 76 G HA3 0.395 4.794 3.960 0.732 0.000 0.307 76 G C -0.292 174.681 174.900 0.121 0.000 1.381 76 G CA -0.006 45.181 45.100 0.146 0.000 1.057 76 G HN 0.733 nan 8.290 nan 0.000 0.593 77 E N -0.207 120.044 120.200 0.085 0.000 2.317 77 E HA 0.234 5.023 4.350 0.732 0.000 0.270 77 E C -0.162 176.457 176.600 0.032 0.000 0.885 77 E CA -0.816 55.622 56.400 0.063 0.000 0.760 77 E CB 2.301 32.033 29.700 0.054 0.000 1.227 77 E HN 0.114 nan 8.360 nan 0.000 0.434 78 N N 1.016 119.733 118.700 0.028 0.000 2.414 78 N HA -0.064 5.115 4.740 0.732 0.000 0.177 78 N C 0.190 175.705 175.510 0.008 0.000 1.062 78 N CA 0.069 53.128 53.050 0.015 0.000 0.890 78 N CB 0.365 38.861 38.487 0.016 0.000 1.070 78 N HN 0.422 nan 8.380 nan 0.000 0.454 79 N N 1.432 120.140 118.700 0.013 0.000 2.365 79 N HA -0.053 5.126 4.740 0.732 0.000 0.265 79 N C -1.811 173.695 175.510 -0.006 0.000 1.288 79 N CA -0.766 52.288 53.050 0.007 0.000 0.869 79 N CB 1.174 39.671 38.487 0.016 0.000 1.071 79 N HN 0.110 nan 8.380 nan 0.000 0.480 80 P HA -0.098 nan 4.420 nan 0.000 0.215 80 P C 1.520 178.803 177.300 -0.030 0.000 1.153 80 P CA 0.696 63.785 63.100 -0.018 0.000 0.853 80 P CB 0.136 31.828 31.700 -0.014 0.000 0.788 81 c N -1.146 117.438 118.600 -0.027 0.000 2.453 81 c HA -0.054 4.955 4.570 0.732 0.000 0.277 81 c C 2.602 176.658 174.090 -0.057 0.000 1.262 81 c CA 0.630 56.936 56.329 -0.039 0.000 1.718 81 c CB -1.792 40.700 42.510 -0.031 0.000 2.031 81 c HN 0.084 nan 8.230 nan 0.000 0.480 82 L N 0.967 122.166 121.223 -0.039 0.000 2.141 82 L HA -0.097 4.683 4.340 0.732 0.000 0.209 82 L C 2.602 179.372 176.870 -0.168 0.000 1.094 82 L CA 1.552 56.356 54.840 -0.061 0.000 0.763 82 L CB -0.733 41.348 42.059 0.037 0.000 0.908 82 L HN 0.315 nan 8.230 nan 0.000 0.437 83 K N 0.610 120.948 120.400 -0.103 0.000 2.001 83 K HA -0.167 4.592 4.320 0.732 0.000 0.208 83 K C 1.958 178.475 176.600 -0.138 0.000 1.048 83 K CA 1.471 57.691 56.287 -0.112 0.000 0.932 83 K CB -0.166 32.303 32.500 -0.051 0.000 0.715 83 K HN 0.095 nan 8.250 nan 0.000 0.437 84 E N 0.499 120.640 120.200 -0.097 0.000 2.110 84 E HA -0.165 4.624 4.350 0.732 0.000 0.193 84 E C 1.971 178.514 176.600 -0.095 0.000 0.988 84 E CA 1.038 57.392 56.400 -0.077 0.000 0.804 84 E CB -0.429 29.242 29.700 -0.048 0.000 0.745 84 E HN 0.293 nan 8.360 nan 0.000 0.458 85 L N 0.889 122.026 121.223 -0.143 0.000 2.017 85 L HA -0.143 4.636 4.340 0.732 0.000 0.208 85 L C 2.565 179.275 176.870 -0.268 0.000 1.073 85 L CA 1.770 56.522 54.840 -0.146 0.000 0.745 85 L CB -1.018 40.942 42.059 -0.164 0.000 0.894 85 L HN 0.201 nan 8.230 nan 0.000 0.432 86 c N 0.101 118.303 118.600 -0.663 0.000 2.413 86 c HA -0.146 4.863 4.570 0.732 0.000 0.276 86 c C 2.722 176.644 174.090 -0.280 0.000 1.248 86 c CA 1.167 57.000 56.329 -0.827 0.000 1.742 86 c CB -0.963 41.022 42.510 -0.875 0.000 2.017 86 c HN 0.636 nan 8.230 nan 0.000 0.481 87 E N -0.268 119.826 120.200 -0.176 0.000 2.152 87 E HA -0.131 4.658 4.350 0.732 0.000 0.192 87 E C 2.267 178.851 176.600 -0.027 0.000 0.983 87 E CA 1.317 57.668 56.400 -0.082 0.000 0.818 87 E CB -0.643 29.021 29.700 -0.060 0.000 0.758 87 E HN 0.764 nan 8.360 nan 0.000 0.467 88 c N 1.385 119.994 118.600 0.016 0.000 2.432 88 c HA -0.131 4.878 4.570 0.732 0.000 0.277 88 c C 2.284 176.487 174.090 0.188 0.000 1.249 88 c CA 0.687 57.083 56.329 0.112 0.000 1.725 88 c CB -0.709 41.914 42.510 0.187 0.000 2.028 88 c HN 0.389 nan 8.230 nan 0.000 0.477 89 D N 0.430 120.937 120.400 0.179 0.000 2.097 89 D HA -0.112 4.967 4.640 0.732 0.000 0.197 89 D C 2.161 178.428 176.300 -0.055 0.000 0.984 89 D CA 1.029 55.108 54.000 0.133 0.000 0.826 89 D CB -0.490 40.448 40.800 0.229 0.000 0.973 89 D HN 0.521 nan 8.370 nan 0.000 0.460 90 K N 0.778 121.135 120.400 -0.072 0.000 2.032 90 K HA -0.157 4.602 4.320 0.732 0.000 0.209 90 K C 2.003 178.557 176.600 -0.077 0.000 1.048 90 K CA 1.520 57.751 56.287 -0.093 0.000 0.927 90 K CB -0.098 32.356 32.500 -0.078 0.000 0.712 90 K HN 0.026 nan 8.250 nan 0.000 0.441 91 A N 0.771 123.559 122.820 -0.053 0.000 1.908 91 A HA -0.141 4.618 4.320 0.732 0.000 0.218 91 A C 2.271 179.800 177.584 -0.092 0.000 1.181 91 A CA 1.768 53.775 52.037 -0.050 0.000 0.627 91 A CB -0.852 18.135 19.000 -0.021 0.000 0.818 91 A HN 0.276 nan 8.150 nan 0.000 0.445 92 V N -0.344 119.485 119.914 -0.142 0.000 2.427 92 V HA -0.131 4.428 4.120 0.732 0.000 0.248 92 V C 2.804 178.724 176.094 -0.290 0.000 1.051 92 V CA 2.160 64.298 62.300 -0.271 0.000 1.048 92 V CB -0.708 30.757 31.823 -0.597 0.000 0.666 92 V HN 0.611 nan 8.190 nan 0.000 0.456 93 A N -0.079 122.590 122.820 -0.253 0.000 1.877 93 A HA -0.170 4.589 4.320 0.732 0.000 0.216 93 A C 2.130 179.616 177.584 -0.162 0.000 1.186 93 A CA 2.182 54.083 52.037 -0.227 0.000 0.620 93 A CB -0.616 18.288 19.000 -0.160 0.000 0.822 93 A HN 0.564 nan 8.150 nan 0.000 0.443 94 I N -0.935 119.572 120.570 -0.105 0.000 2.179 94 I HA -0.314 4.295 4.170 0.732 0.000 0.242 94 I C 2.714 178.783 176.117 -0.080 0.000 1.088 94 I CA 1.355 62.617 61.300 -0.064 0.000 1.357 94 I CB -0.439 37.535 38.000 -0.043 0.000 1.051 94 I HN 0.556 nan 8.210 nan 0.000 0.409 95 c N 1.199 119.739 118.600 -0.100 0.000 2.413 95 c HA -0.167 4.842 4.570 0.732 0.000 0.276 95 c C 2.769 176.790 174.090 -0.114 0.000 1.248 95 c CA 0.958 57.233 56.329 -0.090 0.000 1.742 95 c CB -1.046 41.409 42.510 -0.091 0.000 2.017 95 c HN 0.397 nan 8.230 nan 0.000 0.481 96 L N 0.399 121.500 121.223 -0.205 0.000 2.046 96 L HA -0.128 4.651 4.340 0.732 0.000 0.208 96 L C 2.908 179.704 176.870 -0.124 0.000 1.077 96 L CA 1.974 56.651 54.840 -0.271 0.000 0.747 96 L CB -0.837 40.826 42.059 -0.661 0.000 0.896 96 L HN 0.403 nan 8.230 nan 0.000 0.432 97 R N 0.758 121.195 120.500 -0.105 0.000 2.083 97 R HA -0.199 4.580 4.340 0.732 0.000 0.237 97 R C 2.009 178.302 176.300 -0.012 0.000 1.137 97 R CA 1.788 57.865 56.100 -0.037 0.000 0.951 97 R CB -0.186 30.101 30.300 -0.022 0.000 0.851 97 R HN 0.386 nan 8.270 nan 0.000 0.434 98 E N -0.327 119.861 120.200 -0.020 0.000 2.333 98 E HA -0.116 4.673 4.350 0.732 0.000 0.198 98 E C 0.643 177.248 176.600 0.009 0.000 1.007 98 E CA 0.630 57.027 56.400 -0.006 0.000 0.845 98 E CB 0.065 29.757 29.700 -0.014 0.000 0.766 98 E HN 0.441 nan 8.360 nan 0.000 0.507 99 N N 0.011 118.720 118.700 0.016 0.000 2.200 99 N HA 0.111 5.290 4.740 0.732 0.000 0.224 99 N C 1.287 176.856 175.510 0.099 0.000 1.179 99 N CA -0.004 53.074 53.050 0.047 0.000 0.877 99 N CB 0.651 39.157 38.487 0.033 0.000 1.072 99 N HN 0.136 nan 8.380 nan 0.000 0.519 100 L N 0.409 121.684 121.223 0.087 0.000 2.187 100 L HA -0.107 4.672 4.340 0.732 0.000 0.213 100 L C 2.338 179.279 176.870 0.118 0.000 1.100 100 L CA 1.293 56.196 54.840 0.105 0.000 0.765 100 L CB -0.452 41.624 42.059 0.028 0.000 0.904 100 L HN 0.207 nan 8.230 nan 0.000 0.437 101 G N -0.973 107.877 108.800 0.082 0.000 2.448 101 G HA2 -0.245 4.154 3.960 0.732 0.000 0.219 101 G HA3 -0.245 4.154 3.960 0.732 0.000 0.219 101 G C 1.393 176.349 174.900 0.093 0.000 1.127 101 G CA 1.312 46.455 45.100 0.072 0.000 0.766 101 G HN 0.479 nan 8.290 nan 0.000 0.552 102 T N -3.758 110.867 114.554 0.118 0.000 3.085 102 T HA 0.259 5.048 4.350 0.732 0.000 0.264 102 T C 0.492 175.302 174.700 0.183 0.000 1.019 102 T CA -0.798 61.377 62.100 0.124 0.000 0.910 102 T CB -0.221 68.704 68.868 0.095 0.000 1.059 102 T HN 0.149 nan 8.240 nan 0.000 0.542 103 Y N 3.248 123.601 120.300 0.089 0.000 2.810 103 Y HA 0.297 5.277 4.550 0.717 0.000 0.332 103 Y C 0.072 176.075 175.900 0.171 0.000 1.243 103 Y CA -0.029 58.145 58.100 0.124 0.000 1.537 103 Y CB 0.283 38.757 38.460 0.023 0.000 1.265 103 Y HN 0.200 nan 8.280 nan 0.000 0.572 104 N N 5.573 124.209 118.700 -0.107 0.000 2.448 104 N HA 0.163 5.342 4.740 0.732 0.000 0.279 104 N C 0.002 175.356 175.510 -0.261 0.000 1.025 104 N CA -0.538 52.444 53.050 -0.114 0.000 0.898 104 N CB 1.361 39.739 38.487 -0.182 0.000 1.303 104 N HN 0.762 nan 8.380 nan 0.000 0.495 105 K N 1.702 122.056 120.400 -0.076 0.000 2.281 105 K HA -0.172 4.587 4.320 0.732 0.000 0.203 105 K C 1.336 177.835 176.600 -0.169 0.000 1.046 105 K CA 1.188 57.462 56.287 -0.022 0.000 0.938 105 K CB 0.194 32.742 32.500 0.081 0.000 0.737 105 K HN 0.596 nan 8.250 nan 0.000 0.458 106 K N -0.472 119.736 120.400 -0.319 0.000 2.362 106 K HA -0.148 4.611 4.320 0.732 0.000 0.200 106 K C 0.979 177.326 176.600 -0.420 0.000 1.046 106 K CA 1.325 57.393 56.287 -0.364 0.000 0.952 106 K CB -0.111 32.119 32.500 -0.450 0.000 0.753 106 K HN 0.245 nan 8.250 nan 0.000 0.466 107 Y N 1.331 121.382 120.300 -0.415 0.000 2.466 107 Y HA 0.186 5.168 4.550 0.720 0.000 0.272 107 Y C 0.356 175.865 175.900 -0.651 0.000 1.169 107 Y CA -0.916 56.791 58.100 -0.656 0.000 1.285 107 Y CB 0.372 38.060 38.460 -1.287 0.000 1.078 107 Y HN -0.155 nan 8.280 nan 0.000 0.523 108 R N 0.687 120.988 120.500 -0.332 0.000 2.449 108 R HA -0.021 4.758 4.340 0.732 0.000 0.296 108 R C -0.653 175.492 176.300 -0.258 0.000 1.047 108 R CA 0.249 56.123 56.100 -0.376 0.000 1.018 108 R CB -0.231 29.881 30.300 -0.313 0.000 0.962 108 R HN 0.432 nan 8.270 nan 0.000 0.428 109 Y N -1.433 118.916 120.300 0.082 0.000 3.929 109 Y HA -0.348 4.242 4.550 0.068 0.000 0.225 109 Y C 0.637 176.596 175.900 0.097 0.000 1.200 109 Y CA 0.231 58.381 58.100 0.083 0.000 1.791 109 Y CB -2.070 36.424 38.460 0.056 0.000 1.561 109 Y HN 0.693 nan 8.280 nan 0.000 0.657 110 H N 1.754 120.857 119.070 0.055 0.000 3.001 110 H HA 0.209 5.197 4.556 0.721 0.000 0.334 110 H C 0.237 175.648 175.328 0.139 0.000 1.034 110 H CA 0.355 56.453 56.048 0.084 0.000 1.420 110 H CB 0.565 30.337 29.762 0.017 0.000 1.405 110 H HN 0.313 nan 8.280 nan 0.000 0.593 111 L N 5.753 126.840 121.223 -0.227 0.000 2.290 111 L HA 0.006 4.785 4.340 0.732 0.000 0.284 111 L C 1.642 178.450 176.870 -0.103 0.000 1.078 111 L CA -0.413 54.376 54.840 -0.085 0.000 0.815 111 L CB 1.085 43.135 42.059 -0.015 0.000 1.162 111 L HN 0.603 nan 8.230 nan 0.000 0.435 112 K N 5.056 125.459 120.400 0.006 0.000 2.089 112 K HA -0.134 4.625 4.320 0.732 0.000 0.210 112 K C -0.703 175.891 176.600 -0.011 0.000 1.048 112 K CA 1.781 58.094 56.287 0.043 0.000 0.926 112 K CB -0.849 31.674 32.500 0.039 0.000 0.714 112 K HN 0.419 nan 8.250 nan 0.000 0.448 113 P HA -0.115 nan 4.420 nan 0.000 0.228 113 P C 0.476 177.626 177.300 -0.250 0.000 1.151 113 P CA 0.954 63.926 63.100 -0.214 0.000 0.770 113 P CB -0.055 31.439 31.700 -0.343 0.000 0.786 114 F N -0.584 119.333 119.950 -0.056 0.000 2.797 114 F HA 0.090 5.051 4.527 0.722 0.000 0.302 114 F C 1.356 177.249 175.800 0.155 0.000 1.130 114 F CA -0.411 57.595 58.000 0.009 0.000 1.387 114 F CB -0.681 38.256 39.000 -0.105 0.000 1.107 114 F HN -0.134 nan 8.300 nan 0.000 0.577 115 c N 1.490 120.258 118.600 0.279 0.000 2.415 115 c HA 0.353 5.362 4.570 0.732 0.000 0.369 115 c C 0.747 174.902 174.090 0.109 0.000 1.279 115 c CA -1.163 55.286 56.329 0.201 0.000 1.886 115 c CB -0.485 42.126 42.510 0.167 0.000 2.468 115 c HN 0.205 nan 8.230 nan 0.000 0.553 116 K N 1.660 122.108 120.400 0.079 0.000 2.126 116 K HA 0.238 4.997 4.320 0.732 0.000 0.257 116 K C 0.283 176.903 176.600 0.034 0.000 1.007 116 K CA -0.322 55.993 56.287 0.045 0.000 0.928 116 K CB 0.547 33.063 32.500 0.028 0.000 1.013 116 K HN 0.545 nan 8.250 nan 0.000 0.473 117 K N 1.199 121.616 120.400 0.029 0.000 2.489 117 K HA 0.053 4.812 4.320 0.732 0.000 0.278 117 K C -0.515 176.103 176.600 0.031 0.000 1.000 117 K CA -0.137 56.170 56.287 0.035 0.000 1.012 117 K CB 0.476 32.994 32.500 0.030 0.000 0.903 117 K HN 0.667 nan 8.250 nan 0.000 0.485 118 A N 4.148 127.008 122.820 0.065 0.000 2.386 118 A HA 0.099 4.858 4.320 0.732 0.000 0.248 118 A C -0.408 177.232 177.584 0.094 0.000 1.082 118 A CA -0.473 51.623 52.037 0.097 0.000 0.789 118 A CB 0.291 19.450 19.000 0.265 0.000 1.025 118 A HN 0.811 nan 8.150 nan 0.000 0.490 119 D N 1.494 121.929 120.400 0.059 0.000 2.382 119 D HA 0.324 5.403 4.640 0.732 0.000 0.240 119 D C -2.199 174.210 176.300 0.181 0.000 1.146 119 D CA -0.485 53.564 54.000 0.082 0.000 0.897 119 D CB 0.222 41.040 40.800 0.030 0.000 1.197 119 D HN 0.245 nan 8.370 nan 0.000 0.432 120 P HA 0.048 nan 4.420 nan 0.000 0.269 120 P C 0.062 177.427 177.300 0.109 0.000 1.209 120 P CA -0.373 62.783 63.100 0.093 0.000 0.776 120 P CB 0.502 32.233 31.700 0.053 0.000 0.876 121 c N 0.000 118.626 118.600 0.044 0.000 2.653 121 c HA 0.000 5.009 4.570 0.732 0.000 0.325 121 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 121 c CB 0.000 42.454 42.510 -0.094 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568