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 3kix_1_k DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.567 176.600 -0.056 0.000 0.988 11 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 11 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 12 R N 2.120 122.618 120.500 -0.004 0.000 2.585 12 R HA 0.002 4.342 4.340 -0.000 0.000 0.275 12 R C -0.835 175.497 176.300 0.053 0.000 1.018 12 R CA 1.103 57.218 56.100 0.024 0.000 1.072 12 R CB 0.347 30.673 30.300 0.043 0.000 0.953 12 R HN 0.305 nan 8.270 nan 0.000 0.419 13 Q N 1.968 121.798 119.800 0.050 0.000 2.462 13 Q HA 0.534 4.874 4.340 -0.000 0.000 0.285 13 Q C -1.566 174.474 176.000 0.067 0.000 1.035 13 Q CA -1.091 54.763 55.803 0.085 0.000 0.799 13 Q CB 2.639 31.407 28.738 0.050 0.000 1.452 13 Q HN 0.507 nan 8.270 nan 0.000 0.404 14 V N -3.234 116.727 119.914 0.079 0.000 3.178 14 V HA 0.872 4.992 4.120 -0.000 0.000 0.302 14 V C -0.710 175.414 176.094 0.051 0.000 1.262 14 V CA -0.349 61.982 62.300 0.052 0.000 1.030 14 V CB 1.548 33.397 31.823 0.044 0.000 1.074 14 V HN 0.937 nan 8.190 nan 0.000 0.438 15 A N 1.276 124.116 122.820 0.033 0.000 2.343 15 A HA 0.579 4.899 4.320 -0.000 0.000 0.223 15 A C 1.076 178.669 177.584 0.015 0.000 1.214 15 A CA 0.732 52.785 52.037 0.027 0.000 0.900 15 A CB 0.094 19.107 19.000 0.021 0.000 0.942 15 A HN 1.286 nan 8.150 nan 0.000 0.507 16 S N -0.022 115.686 115.700 0.013 0.000 2.577 16 S HA 0.613 5.083 4.470 -0.000 0.000 0.294 16 S C 0.303 174.903 174.600 0.000 0.000 1.161 16 S CA 0.105 58.307 58.200 0.003 0.000 1.143 16 S CB 0.163 63.365 63.200 0.003 0.000 0.991 16 S HN 0.673 nan 8.310 nan 0.000 0.475 17 G N 3.596 112.390 108.800 -0.010 0.000 3.253 17 G HA2 0.650 4.610 3.960 -0.000 0.000 0.175 17 G HA3 0.650 4.610 3.960 -0.000 0.000 0.175 17 G C -1.093 173.777 174.900 -0.049 0.000 1.098 17 G CA -0.673 44.416 45.100 -0.017 0.000 0.790 17 G HN 0.595 nan 8.290 nan 0.000 0.648 18 R N -1.306 119.152 120.500 -0.070 0.000 2.774 18 R HA 0.674 5.014 4.340 -0.000 0.000 0.272 18 R C -1.509 174.697 176.300 -0.156 0.000 1.000 18 R CA -0.686 55.321 56.100 -0.155 0.000 0.906 18 R CB 2.432 32.573 30.300 -0.264 0.000 1.227 18 R HN 0.724 nan 8.270 nan 0.000 0.468 19 A N 1.865 124.552 122.820 -0.222 0.000 2.335 19 A HA 0.574 4.894 4.320 -0.000 0.000 0.304 19 A C -1.645 175.825 177.584 -0.190 0.000 1.118 19 A CA -0.444 51.517 52.037 -0.126 0.000 0.757 19 A CB 0.648 19.611 19.000 -0.061 0.000 1.188 19 A HN 0.644 nan 8.150 nan 0.000 0.460 20 Y N 1.511 121.834 120.300 0.040 0.000 2.342 20 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 20 Y C -0.229 175.712 175.900 0.068 0.000 1.067 20 Y CA -0.473 57.657 58.100 0.050 0.000 1.128 20 Y CB 1.886 40.375 38.460 0.049 0.000 1.200 20 Y HN 0.515 nan 8.280 nan 0.000 0.464 21 I N 2.858 123.580 120.570 0.253 0.000 2.382 21 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 21 I C -0.830 175.402 176.117 0.192 0.000 1.002 21 I CA -0.665 60.741 61.300 0.176 0.000 1.135 21 I CB 1.090 39.149 38.000 0.098 0.000 1.288 21 I HN 0.510 nan 8.210 nan 0.000 0.448 22 H N 5.596 124.718 119.070 0.087 0.000 2.690 22 H HA 0.772 5.328 4.556 -0.000 0.000 0.280 22 H C -0.574 174.786 175.328 0.054 0.000 1.138 22 H CA -0.460 55.626 56.048 0.063 0.000 1.241 22 H CB 0.821 30.611 29.762 0.047 0.000 1.394 22 H HN 0.694 nan 8.280 nan 0.000 0.489 23 A N 4.005 126.740 122.820 -0.142 0.000 2.253 23 A HA 0.521 4.841 4.320 -0.000 0.000 0.316 23 A C -0.596 176.883 177.584 -0.175 0.000 1.327 23 A CA -0.339 51.632 52.037 -0.109 0.000 0.917 23 A CB 0.102 19.053 19.000 -0.082 0.000 1.162 23 A HN 0.684 nan 8.150 nan 0.000 0.535 24 S N 2.092 117.738 115.700 -0.090 0.000 2.733 24 S HA 0.471 4.941 4.470 -0.000 0.000 0.294 24 S C 0.343 175.018 174.600 0.125 0.000 1.149 24 S CA -0.612 57.603 58.200 0.025 0.000 1.034 24 S CB 0.144 63.365 63.200 0.035 0.000 1.015 24 S HN 0.551 nan 8.310 nan 0.000 0.486 25 Y N 2.540 122.844 120.300 0.007 0.000 2.624 25 Y HA -0.415 4.135 4.550 -0.000 0.000 0.241 25 Y C 2.540 178.455 175.900 0.026 0.000 1.418 25 Y CA 2.498 60.608 58.100 0.016 0.000 0.956 25 Y CB -0.726 37.747 38.460 0.022 0.000 0.745 25 Y HN 0.795 nan 8.280 nan 0.000 0.550 26 N N 0.182 119.007 118.700 0.208 0.000 2.416 26 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 26 N C -0.074 175.493 175.510 0.095 0.000 1.036 26 N CA 1.031 54.159 53.050 0.130 0.000 0.901 26 N CB 0.018 38.575 38.487 0.117 0.000 0.976 26 N HN 0.542 nan 8.380 nan 0.000 0.444 27 N N -1.904 116.857 118.700 0.101 0.000 3.046 27 N HA 0.245 4.985 4.740 -0.000 0.000 0.243 27 N C -2.065 173.505 175.510 0.101 0.000 1.452 27 N CA -0.415 52.692 53.050 0.095 0.000 0.882 27 N CB 1.432 39.985 38.487 0.111 0.000 1.425 27 N HN -0.252 nan 8.380 nan 0.000 0.517 28 T N 1.302 115.918 114.554 0.102 0.000 2.876 28 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 28 T C -1.092 173.695 174.700 0.145 0.000 1.014 28 T CA -0.476 61.688 62.100 0.108 0.000 0.986 28 T CB 0.703 69.608 68.868 0.062 0.000 1.021 28 T HN 0.475 nan 8.240 nan 0.000 0.458 29 I N 2.977 123.659 120.570 0.186 0.000 2.644 29 I HA 0.661 4.831 4.170 -0.000 0.000 0.291 29 I C -1.428 174.812 176.117 0.205 0.000 1.180 29 I CA -1.118 60.303 61.300 0.203 0.000 1.040 29 I CB 1.440 39.560 38.000 0.199 0.000 1.255 29 I HN 0.517 nan 8.210 nan 0.000 0.422 30 V N 2.959 122.986 119.914 0.188 0.000 2.555 30 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 30 V C -0.355 175.865 176.094 0.210 0.000 1.038 30 V CA -0.345 62.060 62.300 0.175 0.000 0.887 30 V CB 1.381 33.271 31.823 0.112 0.000 0.991 30 V HN 0.794 nan 8.190 nan 0.000 0.434 31 T N 4.834 119.524 114.554 0.226 0.000 2.861 31 T HA 0.714 5.064 4.350 -0.000 0.000 0.287 31 T C -0.745 174.076 174.700 0.202 0.000 1.003 31 T CA -0.391 61.859 62.100 0.250 0.000 0.977 31 T CB 1.099 70.100 68.868 0.221 0.000 0.996 31 T HN 0.674 nan 8.240 nan 0.000 0.448 32 I N 4.687 125.340 120.570 0.138 0.000 2.330 32 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 32 I C 1.091 177.244 176.117 0.061 0.000 1.001 32 I CA -0.540 60.798 61.300 0.064 0.000 1.193 32 I CB 1.657 39.657 38.000 -0.001 0.000 1.345 32 I HN 0.697 nan 8.210 nan 0.000 0.461 33 T N 1.199 115.799 114.554 0.075 0.000 2.893 33 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 33 T C -0.220 174.497 174.700 0.030 0.000 0.991 33 T CA -0.735 61.413 62.100 0.080 0.000 0.950 33 T CB 1.725 70.694 68.868 0.167 0.000 1.223 33 T HN 0.526 nan 8.240 nan 0.000 0.585 34 D N -0.691 119.733 120.400 0.038 0.000 2.560 34 D HA 0.409 5.048 4.640 -0.000 0.000 0.277 34 D C -1.980 174.334 176.300 0.024 0.000 1.194 34 D CA -2.045 51.971 54.000 0.028 0.000 1.092 34 D CB -0.597 40.225 40.800 0.037 0.000 1.169 34 D HN 0.245 nan 8.370 nan 0.000 0.607 35 P HA -0.045 nan 4.420 nan 0.000 0.218 35 P C 0.139 177.456 177.300 0.027 0.000 1.148 35 P CA 1.335 64.446 63.100 0.017 0.000 0.822 35 P CB 0.110 31.821 31.700 0.018 0.000 0.784 36 D N -2.587 117.836 120.400 0.038 0.000 2.363 36 D HA 0.214 4.854 4.640 -0.000 0.000 0.214 36 D C 1.199 177.542 176.300 0.071 0.000 1.093 36 D CA 0.471 54.499 54.000 0.047 0.000 0.837 36 D CB -0.186 40.635 40.800 0.036 0.000 0.948 36 D HN 0.061 nan 8.370 nan 0.000 0.507 37 G N 1.450 110.305 108.800 0.092 0.000 2.142 37 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 37 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 37 G C -0.102 174.861 174.900 0.106 0.000 1.015 37 G CA -0.558 44.636 45.100 0.156 0.000 0.716 37 G HN 0.208 nan 8.290 nan 0.000 0.508 38 N N 1.679 120.422 118.700 0.071 0.000 2.558 38 N HA 0.345 5.084 4.740 -0.000 0.000 0.233 38 N C -2.749 172.790 175.510 0.048 0.000 1.038 38 N CA -1.158 51.921 53.050 0.049 0.000 0.934 38 N CB 1.229 39.739 38.487 0.040 0.000 1.175 38 N HN 0.072 nan 8.380 nan 0.000 0.512 39 P HA -0.112 nan 4.420 nan 0.000 0.255 39 P C 0.779 178.093 177.300 0.022 0.000 1.141 39 P CA 0.338 63.472 63.100 0.058 0.000 0.767 39 P CB 0.441 32.173 31.700 0.054 0.000 0.726 40 I N 0.930 121.477 120.570 -0.040 0.000 3.081 40 I HA 0.141 4.311 4.170 -0.000 0.000 0.274 40 I C 1.084 177.009 176.117 -0.319 0.000 1.178 40 I CA 1.175 62.348 61.300 -0.211 0.000 1.460 40 I CB -0.660 37.159 38.000 -0.302 0.000 1.137 40 I HN 0.327 nan 8.210 nan 0.000 0.443 41 T N 1.378 115.848 114.554 -0.139 0.000 2.927 41 T HA 0.417 4.767 4.350 -0.000 0.000 0.350 41 T C -2.241 172.489 174.700 0.050 0.000 1.746 41 T CA -0.738 61.298 62.100 -0.107 0.000 1.081 41 T CB 1.224 69.920 68.868 -0.285 0.000 1.551 41 T HN 0.304 nan 8.240 nan 0.000 0.489 42 W N 1.303 122.565 121.300 -0.063 0.000 3.060 42 W HA 0.873 5.533 4.660 0.000 0.000 0.346 42 W C -1.121 175.383 176.519 -0.024 0.000 1.194 42 W CA -1.102 56.224 57.345 -0.031 0.000 1.105 42 W CB 0.858 30.304 29.460 -0.022 0.000 1.487 42 W HN 0.886 nan 8.180 nan 0.000 0.592 43 S N 0.350 116.110 115.700 0.101 0.000 2.597 43 S HA 0.598 5.068 4.470 -0.000 0.000 0.274 43 S C -1.101 173.613 174.600 0.190 0.000 1.132 43 S CA 0.128 58.273 58.200 -0.093 0.000 0.835 43 S CB 1.015 64.115 63.200 -0.166 0.000 1.092 43 S HN 1.126 nan 8.310 nan 0.000 0.457 44 S N 0.982 116.770 115.700 0.147 0.000 2.688 44 S HA 0.655 5.125 4.470 -0.000 0.000 0.275 44 S C 1.078 175.745 174.600 0.111 0.000 1.175 44 S CA -0.126 58.180 58.200 0.177 0.000 0.818 44 S CB 0.575 63.938 63.200 0.271 0.000 1.157 44 S HN 1.419 nan 8.310 nan 0.000 0.482 45 G N -0.114 108.759 108.800 0.121 0.000 2.498 45 G HA2 0.178 4.138 3.960 -0.000 0.000 0.219 45 G HA3 0.178 4.138 3.960 -0.000 0.000 0.219 45 G C 1.085 176.071 174.900 0.143 0.000 1.119 45 G CA 0.794 45.971 45.100 0.130 0.000 0.766 45 G HN 1.172 nan 8.290 nan 0.000 0.552 46 G N 0.256 109.139 108.800 0.138 0.000 2.426 46 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.214 46 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.214 46 G C 1.684 176.635 174.900 0.085 0.000 1.156 46 G CA 0.869 46.047 45.100 0.129 0.000 0.802 46 G HN 0.265 nan 8.290 nan 0.000 0.534 47 V N 1.924 121.875 119.914 0.062 0.000 2.380 47 V HA -0.104 4.016 4.120 -0.000 0.000 0.251 47 V C 1.576 177.629 176.094 -0.067 0.000 1.063 47 V CA 0.636 62.904 62.300 -0.054 0.000 1.055 47 V CB -0.564 31.155 31.823 -0.175 0.000 0.657 47 V HN 0.180 nan 8.190 nan 0.000 0.455 48 I N 0.595 121.135 120.570 -0.050 0.000 3.079 48 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 48 I C 1.859 177.921 176.117 -0.092 0.000 1.094 48 I CA 0.421 61.658 61.300 -0.104 0.000 1.295 48 I CB 0.046 37.967 38.000 -0.132 0.000 1.443 48 I HN 0.184 nan 8.210 nan 0.000 0.607 49 G N 2.675 111.367 108.800 -0.179 0.000 2.807 49 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.207 49 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.207 49 G C 0.434 175.307 174.900 -0.044 0.000 1.151 49 G CA 0.102 45.125 45.100 -0.128 0.000 0.800 49 G HN 0.503 nan 8.290 nan 0.000 0.523 50 Y N -0.323 119.992 120.300 0.024 0.000 2.301 50 Y HA 0.448 4.998 4.550 -0.000 0.000 0.325 50 Y C 0.693 176.616 175.900 0.039 0.000 1.203 50 Y CA -0.693 57.429 58.100 0.037 0.000 1.255 50 Y CB 1.276 39.760 38.460 0.039 0.000 1.232 50 Y HN -0.049 nan 8.280 nan 0.000 0.501 51 K N 1.136 121.681 120.400 0.242 0.000 2.512 51 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 51 K C 0.097 176.744 176.600 0.078 0.000 0.966 51 K CA 0.175 56.540 56.287 0.131 0.000 0.851 51 K CB 1.954 34.519 32.500 0.107 0.000 1.395 51 K HN 0.803 nan 8.250 nan 0.000 0.440 52 G N 1.337 110.174 108.800 0.062 0.000 2.523 52 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.271 52 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.271 52 G C 0.714 175.632 174.900 0.029 0.000 1.146 52 G CA 0.715 45.839 45.100 0.040 0.000 0.961 52 G HN 1.008 nan 8.290 nan 0.000 0.549 53 S N 0.480 116.185 115.700 0.008 0.000 2.421 53 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 53 S C 2.050 176.626 174.600 -0.041 0.000 1.035 53 S CA 1.252 59.452 58.200 0.000 0.000 0.953 53 S CB -0.199 63.002 63.200 0.001 0.000 0.810 53 S HN 0.810 nan 8.310 nan 0.000 0.497 54 R N 1.951 122.394 120.500 -0.095 0.000 2.261 54 R HA 0.010 4.350 4.340 -0.000 0.000 0.236 54 R C 1.844 177.988 176.300 -0.260 0.000 1.141 54 R CA 1.155 57.109 56.100 -0.243 0.000 1.001 54 R CB -0.477 29.600 30.300 -0.372 0.000 0.866 54 R HN 0.510 nan 8.270 nan 0.000 0.468 55 K N 0.167 120.520 120.400 -0.079 0.000 2.362 55 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 55 K C 1.942 178.559 176.600 0.028 0.000 1.046 55 K CA 1.059 57.363 56.287 0.029 0.000 0.952 55 K CB 0.073 32.624 32.500 0.085 0.000 0.753 55 K HN 0.310 nan 8.250 nan 0.000 0.466 56 G N 0.912 109.712 108.800 0.000 0.000 2.683 56 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.213 56 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.213 56 G C 0.584 175.481 174.900 -0.005 0.000 1.142 56 G CA -0.090 45.017 45.100 0.013 0.000 0.793 56 G HN 0.210 nan 8.290 nan 0.000 0.534 57 T N 2.002 116.539 114.554 -0.027 0.000 2.939 57 T HA 0.110 4.460 4.350 -0.000 0.000 0.319 57 T C -0.486 174.237 174.700 0.038 0.000 1.082 57 T CA -0.527 61.571 62.100 -0.004 0.000 1.133 57 T CB 1.332 70.190 68.868 -0.016 0.000 1.019 57 T HN 0.019 nan 8.240 nan 0.000 0.548 58 P HA -0.075 nan 4.420 nan 0.000 0.223 58 P C 1.017 178.382 177.300 0.109 0.000 1.151 58 P CA 0.820 63.953 63.100 0.055 0.000 0.787 58 P CB -0.081 31.643 31.700 0.039 0.000 0.788 59 Y N 1.823 122.144 120.300 0.035 0.000 2.184 59 Y HA 0.055 4.605 4.550 -0.000 0.000 0.290 59 Y C 2.551 178.522 175.900 0.118 0.000 1.129 59 Y CA 1.474 59.616 58.100 0.070 0.000 1.144 59 Y CB -1.158 37.354 38.460 0.088 0.000 0.995 59 Y HN -0.072 nan 8.280 nan 0.000 0.513 60 A N 0.849 123.672 122.820 0.005 0.000 1.972 60 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 60 A C 2.394 179.945 177.584 -0.054 0.000 1.169 60 A CA 1.774 53.810 52.037 -0.001 0.000 0.635 60 A CB -1.456 17.694 19.000 0.250 0.000 0.810 60 A HN 0.629 nan 8.150 nan 0.000 0.446 61 A N -0.808 122.004 122.820 -0.013 0.000 2.019 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 61 A C 2.120 179.683 177.584 -0.035 0.000 1.164 61 A CA 1.686 53.721 52.037 -0.004 0.000 0.644 61 A CB -0.444 18.563 19.000 0.012 0.000 0.805 61 A HN 0.714 nan 8.150 nan 0.000 0.449 62 Q N -0.477 119.277 119.800 -0.077 0.000 1.941 62 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 62 Q C 1.884 177.808 176.000 -0.126 0.000 0.982 62 Q CA 1.236 56.990 55.803 -0.081 0.000 0.839 62 Q CB -0.241 28.455 28.738 -0.071 0.000 0.904 62 Q HN 0.443 nan 8.270 nan 0.000 0.427 63 L N 0.823 121.897 121.223 -0.248 0.000 2.064 63 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 63 L C 2.507 179.301 176.870 -0.126 0.000 1.077 63 L CA 2.055 56.764 54.840 -0.219 0.000 0.766 63 L CB -1.915 39.955 42.059 -0.314 0.000 0.890 63 L HN 0.440 nan 8.230 nan 0.000 0.435 64 A N 0.052 122.818 122.820 -0.091 0.000 1.829 64 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 64 A C 2.543 180.105 177.584 -0.037 0.000 1.207 64 A CA 2.385 54.395 52.037 -0.045 0.000 0.622 64 A CB -1.094 17.909 19.000 0.005 0.000 0.846 64 A HN 0.412 nan 8.150 nan 0.000 0.447 65 A N -0.657 122.152 122.820 -0.019 0.000 2.009 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 65 A C 2.159 179.727 177.584 -0.026 0.000 1.175 65 A CA 1.956 53.986 52.037 -0.010 0.000 0.651 65 A CB -0.771 18.226 19.000 -0.004 0.000 0.815 65 A HN 0.527 nan 8.150 nan 0.000 0.459 66 L N -1.018 120.180 121.223 -0.042 0.000 1.960 66 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 66 L C 2.520 179.358 176.870 -0.052 0.000 1.090 66 L CA 1.577 56.391 54.840 -0.044 0.000 0.759 66 L CB -0.888 41.140 42.059 -0.052 0.000 0.892 66 L HN 0.458 nan 8.230 nan 0.000 0.436 67 D N 0.353 120.710 120.400 -0.071 0.000 2.280 67 D HA -0.219 4.421 4.640 -0.000 0.000 0.206 67 D C 1.861 178.105 176.300 -0.094 0.000 0.988 67 D CA 1.399 55.348 54.000 -0.086 0.000 0.886 67 D CB 0.381 41.115 40.800 -0.111 0.000 0.914 67 D HN 0.363 nan 8.370 nan 0.000 0.473 68 A N 0.886 123.658 122.820 -0.079 0.000 1.840 68 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 68 A C 2.490 180.041 177.584 -0.054 0.000 1.198 68 A CA 2.071 54.066 52.037 -0.071 0.000 0.608 68 A CB -0.913 18.071 19.000 -0.027 0.000 0.839 68 A HN 0.308 nan 8.150 nan 0.000 0.443 69 A N -0.255 122.543 122.820 -0.036 0.000 1.873 69 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 69 A C 2.122 179.692 177.584 -0.023 0.000 1.186 69 A CA 2.010 54.032 52.037 -0.025 0.000 0.616 69 A CB -0.559 18.431 19.000 -0.018 0.000 0.823 69 A HN 0.533 nan 8.150 nan 0.000 0.442 70 K N -0.066 120.317 120.400 -0.028 0.000 2.127 70 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 70 K C 1.979 178.572 176.600 -0.012 0.000 1.047 70 K CA 2.031 58.305 56.287 -0.021 0.000 0.927 70 K CB -0.156 32.324 32.500 -0.033 0.000 0.716 70 K HN 0.489 nan 8.250 nan 0.000 0.450 71 K N -0.582 119.799 120.400 -0.032 0.000 2.062 71 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 71 K C 2.100 178.709 176.600 0.016 0.000 1.051 71 K CA 0.933 57.208 56.287 -0.019 0.000 0.941 71 K CB -0.034 32.411 32.500 -0.092 0.000 0.719 71 K HN 0.182 nan 8.250 nan 0.000 0.440 72 A N 1.352 124.156 122.820 -0.027 0.000 2.019 72 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 72 A C 2.085 179.704 177.584 0.058 0.000 1.164 72 A CA 1.197 53.224 52.037 -0.017 0.000 0.644 72 A CB -0.356 18.624 19.000 -0.034 0.000 0.805 72 A HN 0.133 nan 8.150 nan 0.000 0.449 73 M N -0.368 119.259 119.600 0.045 0.000 2.086 73 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 73 M C 2.574 178.921 176.300 0.078 0.000 1.067 73 M CA 1.654 56.982 55.300 0.047 0.000 1.116 73 M CB -1.472 31.142 32.600 0.024 0.000 1.348 73 M HN 0.476 nan 8.290 nan 0.000 0.407 74 A N -0.353 122.530 122.820 0.104 0.000 1.917 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 74 A C 1.715 179.375 177.584 0.127 0.000 1.182 74 A CA 1.646 53.749 52.037 0.110 0.000 0.633 74 A CB -1.189 17.896 19.000 0.142 0.000 0.819 74 A HN 0.514 nan 8.150 nan 0.000 0.448 75 Y N -0.342 119.953 120.300 -0.008 0.000 2.553 75 Y HA 0.324 4.873 4.550 -0.000 0.000 0.303 75 Y C 1.693 177.592 175.900 -0.002 0.000 1.194 75 Y CA 0.058 58.157 58.100 -0.002 0.000 1.305 75 Y CB -0.551 37.911 38.460 0.003 0.000 1.045 75 Y HN 0.495 nan 8.280 nan 0.000 0.514 76 G N 0.633 109.507 108.800 0.123 0.000 2.248 76 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 76 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 76 G C -0.105 174.834 174.900 0.064 0.000 1.082 76 G CA 0.049 45.190 45.100 0.068 0.000 0.863 76 G HN 0.201 nan 8.290 nan 0.000 0.495 77 M N -0.089 119.550 119.600 0.064 0.000 2.277 77 M HA 0.629 5.109 4.480 -0.000 0.000 0.350 77 M C 1.030 177.343 176.300 0.022 0.000 1.180 77 M CA 0.132 55.455 55.300 0.038 0.000 1.103 77 M CB 1.092 33.708 32.600 0.027 0.000 1.577 77 M HN 0.342 nan 8.290 nan 0.000 0.459 78 Q N 1.045 120.852 119.800 0.013 0.000 2.361 78 Q HA 0.276 4.616 4.340 -0.000 0.000 0.182 78 Q C -0.344 175.655 176.000 -0.000 0.000 0.650 78 Q CA -0.019 55.788 55.803 0.007 0.000 0.842 78 Q CB 0.270 29.012 28.738 0.007 0.000 1.211 78 Q HN 0.774 nan 8.270 nan 0.000 0.502 79 S N 1.706 117.405 115.700 -0.002 0.000 2.457 79 S HA 0.601 5.071 4.470 -0.000 0.000 0.289 79 S C -0.215 174.377 174.600 -0.015 0.000 1.163 79 S CA -0.616 57.579 58.200 -0.008 0.000 1.078 79 S CB 1.271 64.467 63.200 -0.006 0.000 0.987 79 S HN 0.249 nan 8.310 nan 0.000 0.482 80 V N -0.244 119.656 119.914 -0.023 0.000 2.777 80 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 80 V C -1.425 174.638 176.094 -0.051 0.000 1.112 80 V CA -1.163 61.113 62.300 -0.039 0.000 0.917 80 V CB 1.269 33.068 31.823 -0.040 0.000 1.018 80 V HN 0.765 nan 8.190 nan 0.000 0.426 81 D N 2.623 122.981 120.400 -0.070 0.000 2.302 81 D HA 0.575 5.215 4.640 -0.000 0.000 0.248 81 D C -0.214 176.017 176.300 -0.115 0.000 1.094 81 D CA -0.150 53.803 54.000 -0.079 0.000 0.897 81 D CB 2.021 42.773 40.800 -0.079 0.000 1.200 81 D HN 0.529 nan 8.370 nan 0.000 0.429 82 V N 2.857 122.717 119.914 -0.090 0.000 2.483 82 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 82 V C -0.084 175.955 176.094 -0.092 0.000 1.035 82 V CA -0.614 61.629 62.300 -0.095 0.000 0.896 82 V CB 1.285 33.081 31.823 -0.045 0.000 0.986 82 V HN 0.466 nan 8.190 nan 0.000 0.447 83 I N 5.708 126.210 120.570 -0.113 0.000 2.468 83 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 83 I C -0.404 175.775 176.117 0.104 0.000 1.038 83 I CA -0.765 60.525 61.300 -0.018 0.000 1.083 83 I CB 2.038 40.004 38.000 -0.058 0.000 1.223 83 I HN 0.486 nan 8.210 nan 0.000 0.443 84 V N 4.061 124.027 119.914 0.086 0.000 2.617 84 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 84 V C -0.323 175.826 176.094 0.092 0.000 1.048 84 V CA -0.494 61.858 62.300 0.087 0.000 0.964 84 V CB 1.695 33.543 31.823 0.041 0.000 1.004 84 V HN 0.767 nan 8.190 nan 0.000 0.466 85 R N 2.459 123.004 120.500 0.075 0.000 2.564 85 R HA 0.712 5.052 4.340 -0.000 0.000 0.284 85 R C 0.009 176.276 176.300 -0.056 0.000 1.031 85 R CA -0.054 56.072 56.100 0.043 0.000 0.904 85 R CB 1.998 32.357 30.300 0.099 0.000 1.199 85 R HN 1.768 nan 8.270 nan 0.000 0.443 86 G N 0.994 109.765 108.800 -0.049 0.000 2.707 86 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 86 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 86 G C -0.949 173.914 174.900 -0.061 0.000 1.315 86 G CA -0.884 44.169 45.100 -0.078 0.000 0.832 86 G HN 0.483 nan 8.290 nan 0.000 0.573 87 T N 0.543 115.062 114.554 -0.059 0.000 2.841 87 T HA 0.889 5.239 4.350 -0.000 0.000 0.283 87 T C 0.579 175.069 174.700 -0.351 0.000 1.000 87 T CA 0.431 62.447 62.100 -0.141 0.000 0.977 87 T CB 1.752 70.570 68.868 -0.083 0.000 0.979 87 T HN 2.119 nan 8.240 nan 0.000 0.446 88 G N 0.070 108.676 108.800 -0.325 0.000 2.506 88 G HA2 0.606 4.566 3.960 -0.000 0.000 0.292 88 G HA3 0.606 4.566 3.960 -0.000 0.000 0.292 88 G C 0.429 175.196 174.900 -0.222 0.000 1.425 88 G CA -0.109 44.766 45.100 -0.376 0.000 0.788 88 G HN 0.744 nan 8.290 nan 0.000 0.490 89 A N -0.138 122.575 122.820 -0.178 0.000 1.862 89 A HA 0.286 4.606 4.320 -0.000 0.000 0.214 89 A C 2.127 179.677 177.584 -0.057 0.000 1.228 89 A CA 2.384 54.364 52.037 -0.095 0.000 0.665 89 A CB -1.228 17.737 19.000 -0.058 0.000 0.845 89 A HN 2.066 nan 8.150 nan 0.000 0.459 90 G N -1.028 107.753 108.800 -0.032 0.000 3.003 90 G HA2 0.341 4.301 3.960 -0.000 0.000 0.266 90 G HA3 0.341 4.301 3.960 -0.000 0.000 0.266 90 G C 0.756 175.646 174.900 -0.017 0.000 0.755 90 G CA 0.169 45.263 45.100 -0.009 0.000 2.061 90 G HN 0.450 nan 8.290 nan 0.000 0.599 91 R N 0.582 121.064 120.500 -0.031 0.000 2.055 91 R HA 0.118 4.458 4.340 -0.000 0.000 0.190 91 R C 1.707 177.999 176.300 -0.015 0.000 1.443 91 R CA 0.324 56.407 56.100 -0.029 0.000 1.188 91 R CB -0.271 29.995 30.300 -0.056 0.000 1.068 91 R HN 0.299 nan 8.270 nan 0.000 0.475 92 E N 1.016 121.205 120.200 -0.019 0.000 2.409 92 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 92 E C 1.643 178.241 176.600 -0.003 0.000 1.024 92 E CA 0.846 57.240 56.400 -0.010 0.000 0.861 92 E CB 0.182 29.874 29.700 -0.013 0.000 0.788 92 E HN 0.224 nan 8.360 nan 0.000 0.521 93 Q N -0.510 119.289 119.800 -0.002 0.000 2.165 93 Q HA 0.107 4.447 4.340 -0.000 0.000 0.197 93 Q C 1.975 177.981 176.000 0.010 0.000 0.952 93 Q CA 1.260 57.068 55.803 0.009 0.000 0.848 93 Q CB -0.202 28.546 28.738 0.016 0.000 0.931 93 Q HN 0.287 nan 8.270 nan 0.000 0.470 94 A N 1.174 123.998 122.820 0.007 0.000 1.978 94 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 94 A C 2.189 179.778 177.584 0.008 0.000 1.170 94 A CA 1.179 53.221 52.037 0.008 0.000 0.636 94 A CB -0.669 18.339 19.000 0.013 0.000 0.810 94 A HN 0.413 nan 8.150 nan 0.000 0.448 95 I N -0.768 119.806 120.570 0.007 0.000 2.045 95 I HA -0.344 3.826 4.170 -0.000 0.000 0.233 95 I C 2.751 178.870 176.117 0.003 0.000 1.048 95 I CA 1.975 63.278 61.300 0.005 0.000 1.313 95 I CB -0.526 37.476 38.000 0.003 0.000 1.043 95 I HN 0.312 nan 8.210 nan 0.000 0.393 96 R N 1.062 121.564 120.500 0.004 0.000 2.140 96 R HA -0.221 4.119 4.340 -0.000 0.000 0.250 96 R C 2.278 178.581 176.300 0.006 0.000 1.150 96 R CA 1.694 57.797 56.100 0.005 0.000 0.966 96 R CB -0.826 29.479 30.300 0.008 0.000 0.869 96 R HN 0.464 nan 8.270 nan 0.000 0.445 97 A N 0.703 123.527 122.820 0.007 0.000 2.194 97 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 97 A C 1.941 179.524 177.584 -0.001 0.000 1.162 97 A CA 1.181 53.220 52.037 0.005 0.000 0.674 97 A CB -0.382 18.619 19.000 0.001 0.000 0.789 97 A HN 0.224 nan 8.150 nan 0.000 0.470 98 L N -2.033 119.189 121.223 -0.001 0.000 2.276 98 L HA -0.095 4.245 4.340 -0.000 0.000 0.194 98 L C 2.703 179.570 176.870 -0.004 0.000 1.099 98 L CA 0.758 55.596 54.840 -0.005 0.000 0.800 98 L CB -0.892 41.164 42.059 -0.005 0.000 0.994 98 L HN 0.391 nan 8.230 nan 0.000 0.475 99 Q N 0.810 120.607 119.800 -0.004 0.000 2.007 99 Q HA -0.262 4.078 4.340 -0.000 0.000 0.214 99 Q C 1.237 177.236 176.000 -0.002 0.000 1.031 99 Q CA 2.021 57.822 55.803 -0.003 0.000 0.886 99 Q CB -0.583 28.154 28.738 -0.002 0.000 0.992 99 Q HN 0.505 nan 8.270 nan 0.000 0.415 100 A N 0.673 123.494 122.820 0.001 0.000 3.051 100 A HA 0.192 4.512 4.320 -0.000 0.000 0.257 100 A C 0.951 178.536 177.584 0.001 0.000 1.785 100 A CA 0.444 52.482 52.037 0.002 0.000 1.420 100 A CB -0.433 18.570 19.000 0.006 0.000 1.063 100 A HN 0.435 nan 8.150 nan 0.000 0.630 101 S N -0.997 114.702 115.700 -0.001 0.000 3.019 101 S HA 0.500 4.970 4.470 -0.000 0.000 0.258 101 S C 1.091 175.690 174.600 -0.003 0.000 1.082 101 S CA 0.835 59.034 58.200 -0.003 0.000 0.836 101 S CB 0.219 63.415 63.200 -0.006 0.000 0.834 101 S HN 1.753 nan 8.310 nan 0.000 0.457 102 G N 1.017 109.815 108.800 -0.002 0.000 2.789 102 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 102 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 102 G C -0.600 174.299 174.900 -0.001 0.000 0.980 102 G CA -0.323 44.777 45.100 -0.001 0.000 0.848 102 G HN 0.340 nan 8.290 nan 0.000 0.591 103 L N 0.782 122.003 121.223 -0.003 0.000 2.333 103 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 103 L C 0.037 176.903 176.870 -0.006 0.000 1.010 103 L CA -0.689 54.148 54.840 -0.005 0.000 0.818 103 L CB 1.801 43.855 42.059 -0.009 0.000 1.306 103 L HN 0.302 nan 8.230 nan 0.000 0.430 104 Q N 1.672 121.467 119.800 -0.007 0.000 2.368 104 Q HA 0.311 4.651 4.340 -0.000 0.000 0.256 104 Q C -0.291 175.701 176.000 -0.012 0.000 0.980 104 Q CA -0.547 55.251 55.803 -0.008 0.000 0.887 104 Q CB 1.420 30.154 28.738 -0.006 0.000 1.221 104 Q HN 0.536 nan 8.270 nan 0.000 0.458 105 V N 2.795 122.702 119.914 -0.012 0.000 2.070 105 V HA 0.031 4.151 4.120 -0.000 0.000 0.239 105 V C 0.778 176.862 176.094 -0.017 0.000 1.472 105 V CA 0.095 62.385 62.300 -0.016 0.000 1.453 105 V CB -0.775 31.040 31.823 -0.013 0.000 1.503 105 V HN 0.798 nan 8.190 nan 0.000 0.501 106 K N 2.445 122.833 120.400 -0.019 0.000 2.448 106 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 106 K C 0.660 177.250 176.600 -0.017 0.000 1.045 106 K CA 1.263 57.540 56.287 -0.017 0.000 0.933 106 K CB -0.248 32.240 32.500 -0.020 0.000 0.755 106 K HN 1.085 nan 8.250 nan 0.000 0.481 107 S N -0.979 114.709 115.700 -0.020 0.000 2.858 107 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 107 S C -1.420 173.166 174.600 -0.023 0.000 0.807 107 S CA -1.198 56.992 58.200 -0.018 0.000 0.800 107 S CB -0.024 63.167 63.200 -0.016 0.000 1.005 107 S HN -0.016 nan 8.310 nan 0.000 0.520 108 I N 2.345 122.906 120.570 -0.016 0.000 2.378 108 I HA 0.728 4.898 4.170 -0.000 0.000 0.291 108 I C -0.400 175.713 176.117 -0.008 0.000 0.992 108 I CA -0.545 60.746 61.300 -0.015 0.000 1.154 108 I CB 1.685 39.680 38.000 -0.009 0.000 1.315 108 I HN 0.715 nan 8.210 nan 0.000 0.448 109 V N 4.662 124.572 119.914 -0.007 0.000 2.735 109 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 109 V C -0.777 175.331 176.094 0.024 0.000 1.061 109 V CA -0.854 61.451 62.300 0.008 0.000 0.913 109 V CB 2.247 34.075 31.823 0.009 0.000 1.005 109 V HN 0.745 nan 8.190 nan 0.000 0.428 110 D N 1.956 122.373 120.400 0.029 0.000 2.177 110 D HA 0.460 5.099 4.640 -0.000 0.000 0.247 110 D C -0.450 175.882 176.300 0.053 0.000 1.063 110 D CA -0.088 53.935 54.000 0.039 0.000 0.867 110 D CB 1.648 42.465 40.800 0.028 0.000 1.168 110 D HN 0.591 nan 8.370 nan 0.000 0.445 111 D N 2.540 122.982 120.400 0.070 0.000 2.940 111 D HA 0.113 4.752 4.640 -0.000 0.000 0.366 111 D C -0.846 175.497 176.300 0.072 0.000 1.446 111 D CA -0.335 53.712 54.000 0.078 0.000 0.780 111 D CB 0.148 41.014 40.800 0.110 0.000 1.206 111 D HN 0.262 nan 8.370 nan 0.000 0.454 112 T N 3.037 117.626 114.554 0.057 0.000 2.853 112 T HA 0.221 4.571 4.350 -0.000 0.000 0.298 112 T C -2.182 172.552 174.700 0.056 0.000 0.978 112 T CA -0.612 61.518 62.100 0.051 0.000 1.152 112 T CB 1.114 70.006 68.868 0.041 0.000 0.914 112 T HN 0.207 nan 8.240 nan 0.000 0.539 113 P HA 0.250 nan 4.420 nan 0.000 0.276 113 P C -0.864 176.472 177.300 0.060 0.000 1.264 113 P CA -0.280 62.851 63.100 0.051 0.000 0.769 113 P CB 0.766 32.489 31.700 0.039 0.000 0.840 114 V N 6.419 126.379 119.914 0.076 0.000 2.407 114 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 114 V C -2.295 173.876 176.094 0.128 0.000 1.018 114 V CA -2.262 60.098 62.300 0.099 0.000 0.842 114 V CB 1.628 33.515 31.823 0.107 0.000 0.996 114 V HN 0.493 nan 8.190 nan 0.000 0.426 115 P HA 0.394 nan 4.420 nan 0.000 0.285 115 P C -0.590 176.837 177.300 0.213 0.000 1.259 115 P CA -0.251 62.891 63.100 0.069 0.000 0.794 115 P CB 0.781 32.499 31.700 0.029 0.000 0.940 116 H N 1.514 120.593 119.070 0.014 0.000 2.933 116 H HA 0.155 4.711 4.556 -0.000 0.000 0.306 116 H C 0.034 175.369 175.328 0.011 0.000 1.142 116 H CA -0.391 55.664 56.048 0.012 0.000 1.193 116 H CB -1.612 28.155 29.762 0.010 0.000 1.330 116 H HN 0.567 nan 8.280 nan 0.000 0.585 117 N N -0.609 118.165 118.700 0.123 0.000 2.606 117 N HA -0.120 4.620 4.740 -0.000 0.000 0.274 117 N C 0.634 176.172 175.510 0.046 0.000 1.242 117 N CA 0.160 53.251 53.050 0.070 0.000 0.648 117 N CB -0.600 37.923 38.487 0.059 0.000 0.904 117 N HN 0.640 nan 8.380 nan 0.000 0.550 118 G N -0.089 108.728 108.800 0.028 0.000 2.621 118 G HA2 0.224 4.184 3.960 -0.000 0.000 0.209 118 G HA3 0.224 4.184 3.960 -0.000 0.000 0.209 118 G C 0.300 175.202 174.900 0.004 0.000 1.379 118 G CA 0.411 45.517 45.100 0.010 0.000 0.766 118 G HN 0.540 nan 8.290 nan 0.000 0.599 119 C N 1.082 120.382 119.300 -0.000 0.000 2.398 119 C HA 0.717 5.177 4.460 -0.000 0.000 0.364 119 C C 0.763 175.752 174.990 -0.000 0.000 1.219 119 C CA -0.969 58.045 59.018 -0.006 0.000 2.312 119 C CB 0.984 28.713 27.740 -0.018 0.000 2.428 119 C HN 0.604 nan 8.230 nan 0.000 0.564 120 R N 1.729 122.226 120.500 -0.004 0.000 2.594 120 R HA 0.395 4.735 4.340 -0.000 0.000 0.272 120 R C -2.429 173.866 176.300 -0.009 0.000 1.074 120 R CA -0.369 55.731 56.100 0.001 0.000 1.105 120 R CB 0.070 30.368 30.300 -0.002 0.000 1.008 120 R HN 0.522 nan 8.270 nan 0.000 0.472 121 P HA 0.247 nan 4.420 nan 0.000 0.281 121 P C -0.731 176.544 177.300 -0.042 0.000 1.281 121 P CA -0.695 62.399 63.100 -0.010 0.000 0.811 121 P CB 0.765 32.521 31.700 0.093 0.000 1.154 122 K N 0.183 120.502 120.400 -0.135 0.000 2.797 122 K HA 0.009 4.329 4.320 -0.000 0.000 0.307 122 K C 1.367 177.967 176.600 -0.000 0.000 1.072 122 K CA 0.206 56.425 56.287 -0.114 0.000 0.981 122 K CB -0.070 32.288 32.500 -0.237 0.000 1.078 122 K HN 0.313 nan 8.250 nan 0.000 0.459 123 K N 0.991 121.407 120.400 0.026 0.000 2.168 123 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 123 K C 1.956 178.630 176.600 0.124 0.000 1.049 123 K CA 0.748 57.071 56.287 0.059 0.000 0.974 123 K CB 0.149 32.669 32.500 0.034 0.000 0.792 123 K HN 0.229 nan 8.250 nan 0.000 0.463 124 K N -0.174 120.341 120.400 0.192 0.000 2.160 124 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 124 K C 1.540 178.314 176.600 0.291 0.000 1.047 124 K CA 1.464 57.904 56.287 0.255 0.000 0.930 124 K CB -0.041 32.686 32.500 0.378 0.000 0.720 124 K HN 0.115 nan 8.250 nan 0.000 0.450 125 F N -0.269 119.652 119.950 -0.048 0.000 2.619 125 F HA 0.135 4.662 4.527 -0.000 0.000 0.293 125 F C 1.935 177.716 175.800 -0.030 0.000 1.119 125 F CA 0.250 58.221 58.000 -0.047 0.000 1.445 125 F CB -0.099 38.872 39.000 -0.048 0.000 1.119 125 F HN -0.154 nan 8.300 nan 0.000 0.573 126 R N 0.794 121.394 120.500 0.167 0.000 2.320 126 R HA 0.017 4.357 4.340 -0.000 0.000 0.211 126 R C 1.582 177.911 176.300 0.048 0.000 0.931 126 R CA 0.035 56.187 56.100 0.087 0.000 1.071 126 R CB 0.025 30.361 30.300 0.060 0.000 1.025 126 R HN -0.083 nan 8.270 nan 0.000 0.495 127 K N 0.418 120.841 120.400 0.038 0.000 2.293 127 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 127 K C 0.713 177.317 176.600 0.007 0.000 1.045 127 K CA 0.919 57.214 56.287 0.013 0.000 0.933 127 K CB -0.285 32.210 32.500 -0.008 0.000 0.736 127 K HN 0.154 nan 8.250 nan 0.000 0.463 128 A N 2.318 125.144 122.820 0.010 0.000 2.981 128 A HA 0.087 4.407 4.320 -0.000 0.000 0.280 128 A C 0.675 178.267 177.584 0.014 0.000 1.797 128 A CA 0.090 52.132 52.037 0.008 0.000 1.456 128 A CB -0.446 18.561 19.000 0.012 0.000 1.057 128 A HN 0.150 nan 8.150 nan 0.000 0.602 129 S N 0.000 115.706 115.700 0.010 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.010 0.000 1.107 129 S CB 0.000 63.204 63.200 0.007 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517