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 1xwv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFMKcPL VKGQQYDAKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL VGDNGVLAcA IATHAKIRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.237 176.300 -0.105 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 1 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 2 Q N 0.973 120.675 119.800 -0.163 0.000 2.337 2 Q HA 0.458 4.737 4.340 -0.101 0.000 0.270 2 Q C -0.540 175.374 176.000 -0.143 0.000 1.002 2 Q CA -0.265 55.464 55.803 -0.123 0.000 0.888 2 Q CB 0.885 29.555 28.738 -0.113 0.000 1.222 2 Q HN 0.408 nan 8.270 nan 0.000 0.400 3 V N 0.257 120.141 119.914 -0.050 0.000 3.001 3 V HA 0.503 4.563 4.120 -0.101 0.000 0.314 3 V C -0.977 175.137 176.094 0.034 0.000 1.099 3 V CA -1.180 61.117 62.300 -0.005 0.000 0.989 3 V CB 2.075 33.930 31.823 0.054 0.000 1.040 3 V HN 0.718 nan 8.190 nan 0.000 0.434 4 D N 2.367 122.810 120.400 0.071 0.000 2.312 4 D HA 0.572 5.152 4.640 -0.101 0.000 0.252 4 D C 0.098 176.477 176.300 0.131 0.000 1.150 4 D CA 0.311 54.372 54.000 0.103 0.000 0.870 4 D CB 1.537 42.418 40.800 0.136 0.000 1.153 4 D HN 1.008 nan 8.370 nan 0.000 0.457 5 V N -0.740 119.222 119.914 0.080 0.000 3.078 5 V HA 0.621 4.680 4.120 -0.101 0.000 0.311 5 V C -0.691 175.421 176.094 0.030 0.000 1.138 5 V CA -1.088 61.244 62.300 0.052 0.000 1.007 5 V CB 2.629 34.478 31.823 0.042 0.000 1.045 5 V HN 0.119 nan 8.190 nan 0.000 0.432 6 K N 1.864 122.267 120.400 0.006 0.000 2.185 6 K HA 0.443 4.703 4.320 -0.101 0.000 0.269 6 K C -0.819 175.778 176.600 -0.005 0.000 0.987 6 K CA -0.212 56.074 56.287 -0.001 0.000 0.865 6 K CB 1.723 34.212 32.500 -0.018 0.000 1.090 6 K HN 0.974 nan 8.250 nan 0.000 0.450 7 D N 2.243 122.643 120.400 -0.000 0.000 2.277 7 D HA 0.070 4.649 4.640 -0.101 0.000 0.249 7 D C 0.060 176.352 176.300 -0.012 0.000 1.134 7 D CA -0.337 53.661 54.000 -0.004 0.000 0.863 7 D CB 0.812 41.616 40.800 0.006 0.000 1.143 7 D HN 0.591 nan 8.370 nan 0.000 0.458 8 c N 2.826 121.413 118.600 -0.022 0.000 2.647 8 c HA 0.806 5.316 4.570 -0.101 0.000 0.296 8 c C 0.743 174.817 174.090 -0.027 0.000 1.403 8 c CA -0.431 55.883 56.329 -0.026 0.000 1.781 8 c CB -1.139 41.350 42.510 -0.035 0.000 2.464 8 c HN 0.532 nan 8.230 nan 0.000 0.559 9 A N 1.583 124.391 122.820 -0.021 0.000 3.077 9 A HA 0.505 4.765 4.320 -0.101 0.000 0.179 9 A C 0.269 177.850 177.584 -0.005 0.000 0.929 9 A CA -0.070 51.956 52.037 -0.018 0.000 1.294 9 A CB -0.054 18.930 19.000 -0.028 0.000 1.984 9 A HN 0.311 nan 8.150 nan 0.000 0.732 10 N N 0.682 119.385 118.700 0.004 0.000 2.480 10 N HA 0.091 4.770 4.740 -0.101 0.000 0.281 10 N C -0.808 174.717 175.510 0.025 0.000 1.381 10 N CA 0.066 53.124 53.050 0.014 0.000 0.903 10 N CB -0.103 38.393 38.487 0.016 0.000 1.274 10 N HN 0.460 nan 8.380 nan 0.000 0.505 11 N N 0.952 119.666 118.700 0.024 0.000 2.741 11 N HA -0.155 4.525 4.740 -0.101 0.000 0.250 11 N C 0.158 175.704 175.510 0.060 0.000 1.115 11 N CA 0.876 53.948 53.050 0.036 0.000 0.724 11 N CB -0.975 37.532 38.487 0.032 0.000 1.090 11 N HN 0.555 nan 8.380 nan 0.000 0.558 12 E N 0.200 120.445 120.200 0.074 0.000 2.150 12 E HA 0.054 4.343 4.350 -0.101 0.000 0.193 12 E C 0.954 177.669 176.600 0.192 0.000 0.985 12 E CA 0.615 57.097 56.400 0.137 0.000 0.814 12 E CB 0.218 30.015 29.700 0.160 0.000 0.752 12 E HN 0.421 nan 8.360 nan 0.000 0.466 13 I N 1.821 122.475 120.570 0.140 0.000 2.471 13 I HA -0.030 4.080 4.170 -0.101 0.000 0.286 13 I C 1.103 177.292 176.117 0.120 0.000 1.079 13 I CA 0.294 61.691 61.300 0.161 0.000 1.398 13 I CB 1.014 39.066 38.000 0.087 0.000 1.403 13 I HN 0.001 nan 8.210 nan 0.000 0.530 14 K N 4.785 125.261 120.400 0.128 0.000 2.308 14 K HA 0.191 4.450 4.320 -0.101 0.000 0.197 14 K C 0.511 177.148 176.600 0.061 0.000 1.049 14 K CA 0.470 56.804 56.287 0.079 0.000 0.991 14 K CB 0.719 33.257 32.500 0.064 0.000 0.836 14 K HN 0.476 nan 8.250 nan 0.000 0.500 15 K N 0.431 120.876 120.400 0.074 0.000 2.557 15 K HA 0.305 4.565 4.320 -0.101 0.000 0.257 15 K C -1.795 174.842 176.600 0.062 0.000 0.933 15 K CA -0.372 55.946 56.287 0.052 0.000 0.820 15 K CB 2.163 34.684 32.500 0.036 0.000 1.330 15 K HN -0.255 nan 8.250 nan 0.000 0.432 16 V N 4.731 124.672 119.914 0.045 0.000 2.588 16 V HA 0.554 4.613 4.120 -0.101 0.000 0.304 16 V C -0.564 175.543 176.094 0.022 0.000 1.042 16 V CA -0.710 61.619 62.300 0.048 0.000 0.877 16 V CB 1.824 33.680 31.823 0.056 0.000 0.996 16 V HN 0.783 nan 8.190 nan 0.000 0.425 17 M N 4.377 123.986 119.600 0.014 0.000 2.464 17 M HA 0.742 5.161 4.480 -0.101 0.000 0.308 17 M C -1.411 174.868 176.300 -0.036 0.000 1.127 17 M CA -0.846 54.444 55.300 -0.015 0.000 0.913 17 M CB 2.596 35.184 32.600 -0.021 0.000 1.689 17 M HN 0.343 nan 8.290 nan 0.000 0.445 18 V N 1.455 121.338 119.914 -0.051 0.000 2.569 18 V HA 0.237 4.296 4.120 -0.101 0.000 0.301 18 V C -1.080 174.948 176.094 -0.110 0.000 1.044 18 V CA -0.979 61.245 62.300 -0.125 0.000 0.874 18 V CB 2.037 33.840 31.823 -0.034 0.000 1.002 18 V HN 0.733 nan 8.190 nan 0.000 0.424 19 D N 3.714 124.011 120.400 -0.171 0.000 2.472 19 D HA 0.405 4.985 4.640 -0.101 0.000 0.248 19 D C 1.223 177.509 176.300 -0.024 0.000 1.174 19 D CA 2.072 56.018 54.000 -0.089 0.000 0.883 19 D CB 0.976 41.714 40.800 -0.104 0.000 1.149 19 D HN 1.046 nan 8.370 nan 0.000 0.488 20 G N 1.375 110.192 108.800 0.027 0.000 2.176 20 G HA2 -0.265 3.634 3.960 -0.101 0.000 0.253 20 G HA3 -0.265 3.634 3.960 -0.101 0.000 0.253 20 G C 0.380 175.341 174.900 0.101 0.000 0.979 20 G CA 0.223 45.369 45.100 0.077 0.000 0.641 20 G HN 0.635 nan 8.290 nan 0.000 0.530 21 c N -0.817 117.837 118.600 0.091 0.000 2.595 21 c HA 0.900 5.410 4.570 -0.101 0.000 0.338 21 c C -0.024 174.146 174.090 0.132 0.000 1.219 21 c CA -0.576 55.822 56.329 0.116 0.000 1.811 21 c CB 1.725 44.310 42.510 0.125 0.000 2.313 21 c HN 0.592 nan 8.230 nan 0.000 0.499 22 H N -0.846 118.238 119.070 0.022 0.000 2.947 22 H HA 0.513 5.009 4.556 -0.100 0.000 0.354 22 H C 0.597 175.917 175.328 -0.013 0.000 1.085 22 H CA 0.948 57.000 56.048 0.007 0.000 1.253 22 H CB 1.215 30.978 29.762 0.002 0.000 1.757 22 H HN 1.042 nan 8.280 nan 0.000 0.523 23 G N 2.142 110.885 108.800 -0.096 0.000 2.698 23 G HA2 -0.424 3.476 3.960 -0.101 0.000 0.337 23 G HA3 -0.424 3.476 3.960 -0.101 0.000 0.337 23 G C 1.076 175.961 174.900 -0.025 0.000 1.286 23 G CA 1.195 46.290 45.100 -0.008 0.000 1.000 23 G HN 1.186 nan 8.290 nan 0.000 0.547 24 S N 0.666 116.316 115.700 -0.084 0.000 2.572 24 S HA 0.371 4.781 4.470 -0.101 0.000 0.228 24 S C 0.171 174.464 174.600 -0.512 0.000 0.963 24 S CA 0.699 58.674 58.200 -0.374 0.000 0.939 24 S CB 0.294 63.354 63.200 -0.233 0.000 0.804 24 S HN 0.522 nan 8.310 nan 0.000 0.480 25 D N 3.693 123.975 120.400 -0.197 0.000 2.368 25 D HA 0.326 4.905 4.640 -0.101 0.000 0.240 25 D C -2.541 173.692 176.300 -0.111 0.000 1.169 25 D CA -1.328 52.602 54.000 -0.118 0.000 0.906 25 D CB 0.095 40.890 40.800 -0.009 0.000 1.187 25 D HN 0.145 nan 8.370 nan 0.000 0.435 26 P HA 0.028 nan 4.420 nan 0.000 0.268 26 P C -0.539 176.796 177.300 0.059 0.000 1.204 26 P CA -0.200 62.926 63.100 0.043 0.000 0.768 26 P CB 0.464 32.187 31.700 0.039 0.000 0.842 27 c N 6.900 125.561 118.600 0.101 0.000 2.223 27 c HA 0.369 4.879 4.570 -0.101 0.000 0.324 27 c C -0.095 174.039 174.090 0.074 0.000 1.196 27 c CA -0.843 55.554 56.329 0.114 0.000 1.628 27 c CB -1.663 40.951 42.510 0.173 0.000 2.229 27 c HN 0.380 nan 8.230 nan 0.000 0.486 28 I N 7.530 128.115 120.570 0.025 0.000 2.452 28 I HA 0.246 4.355 4.170 -0.101 0.000 0.287 28 I C 0.432 176.453 176.117 -0.160 0.000 1.079 28 I CA -0.035 61.197 61.300 -0.113 0.000 1.387 28 I CB 0.350 38.222 38.000 -0.213 0.000 1.404 28 I HN 0.551 nan 8.210 nan 0.000 0.522 29 I N 6.491 126.960 120.570 -0.168 0.000 2.328 29 I HA 0.185 4.294 4.170 -0.101 0.000 0.287 29 I C 0.162 176.170 176.117 -0.181 0.000 1.012 29 I CA -0.548 60.702 61.300 -0.084 0.000 1.195 29 I CB 0.652 38.603 38.000 -0.082 0.000 1.350 29 I HN 0.382 nan 8.210 nan 0.000 0.464 30 H N 7.249 126.365 119.070 0.077 0.000 2.782 30 H HA 0.209 4.704 4.556 -0.101 0.000 0.285 30 H C 0.034 175.366 175.328 0.006 0.000 1.093 30 H CA -0.529 55.541 56.048 0.037 0.000 1.410 30 H CB 0.492 30.277 29.762 0.039 0.000 1.439 30 H HN 0.563 nan 8.280 nan 0.000 0.469 31 R N 0.971 121.511 120.500 0.066 0.000 2.623 31 R HA 0.263 4.542 4.340 -0.101 0.000 0.271 31 R C 0.704 177.002 176.300 -0.002 0.000 1.043 31 R CA 0.349 56.449 56.100 0.000 0.000 1.083 31 R CB 0.245 30.539 30.300 -0.010 0.000 0.974 31 R HN 0.788 nan 8.270 nan 0.000 0.436 32 G N 0.946 109.709 108.800 -0.062 0.000 2.157 32 G HA2 -0.271 3.629 3.960 -0.101 0.000 0.248 32 G HA3 -0.271 3.629 3.960 -0.101 0.000 0.248 32 G C -0.327 174.541 174.900 -0.053 0.000 0.979 32 G CA 0.427 45.490 45.100 -0.060 0.000 0.650 32 G HN 0.615 nan 8.290 nan 0.000 0.529 33 K N 0.400 120.776 120.400 -0.040 0.000 2.480 33 K HA 0.541 4.800 4.320 -0.101 0.000 0.258 33 K C -2.809 173.788 176.600 -0.004 0.000 0.990 33 K CA -2.111 54.170 56.287 -0.010 0.000 0.857 33 K CB 3.039 35.565 32.500 0.044 0.000 1.384 33 K HN -0.021 nan 8.250 nan 0.000 0.446 34 P HA 0.021 nan 4.420 nan 0.000 0.271 34 P C -1.152 176.250 177.300 0.171 0.000 1.216 34 P CA 0.080 63.212 63.100 0.054 0.000 0.771 34 P CB 0.289 32.001 31.700 0.020 0.000 0.864 35 F N 2.987 122.991 119.950 0.089 0.000 2.467 35 F HA 0.463 4.922 4.527 -0.113 0.000 0.336 35 F C -0.784 175.124 175.800 0.180 0.000 1.123 35 F CA -0.129 57.966 58.000 0.159 0.000 0.964 35 F CB 1.619 40.776 39.000 0.262 0.000 1.136 35 F HN 0.116 nan 8.300 nan 0.000 0.447 36 T N 7.707 121.962 114.554 -0.498 0.000 2.824 36 T HA 0.658 4.948 4.350 -0.101 0.000 0.282 36 T C -0.740 173.663 174.700 -0.496 0.000 0.993 36 T CA -0.570 61.323 62.100 -0.344 0.000 0.967 36 T CB 1.346 70.109 68.868 -0.175 0.000 0.960 36 T HN 0.698 nan 8.240 nan 0.000 0.441 37 L N 0.449 121.520 121.223 -0.254 0.000 2.303 37 L HA 0.985 5.265 4.340 -0.101 0.000 0.256 37 L C -0.922 175.927 176.870 -0.034 0.000 1.034 37 L CA -1.010 53.738 54.840 -0.153 0.000 0.832 37 L CB 2.499 44.533 42.059 -0.042 0.000 1.403 37 L HN 0.620 nan 8.230 nan 0.000 0.419 38 E N 0.907 121.107 120.200 0.000 0.000 2.321 38 E HA 0.747 5.037 4.350 -0.101 0.000 0.281 38 E C -2.020 174.626 176.600 0.076 0.000 0.910 38 E CA -0.772 55.652 56.400 0.040 0.000 0.770 38 E CB 2.352 32.061 29.700 0.014 0.000 1.225 38 E HN 1.060 nan 8.360 nan 0.000 0.417 39 A N 4.763 127.664 122.820 0.136 0.000 2.422 39 A HA 0.650 4.910 4.320 -0.101 0.000 0.302 39 A C -1.472 176.259 177.584 0.245 0.000 1.041 39 A CA -0.662 51.475 52.037 0.167 0.000 0.708 39 A CB 1.002 20.102 19.000 0.165 0.000 1.257 39 A HN 0.568 nan 8.150 nan 0.000 0.414 40 L N 2.462 123.806 121.223 0.201 0.000 2.309 40 L HA 0.813 5.093 4.340 -0.101 0.000 0.282 40 L C -0.667 176.369 176.870 0.275 0.000 1.036 40 L CA -0.524 54.424 54.840 0.180 0.000 0.806 40 L CB 1.257 43.363 42.059 0.078 0.000 1.220 40 L HN 0.807 nan 8.230 nan 0.000 0.429 41 F N -0.460 119.547 119.950 0.095 0.000 2.654 41 F HA 0.561 5.041 4.527 -0.078 0.000 0.308 41 F C -1.314 174.553 175.800 0.112 0.000 1.108 41 F CA -1.267 56.787 58.000 0.089 0.000 0.957 41 F CB 1.140 40.194 39.000 0.089 0.000 1.309 41 F HN 0.189 nan 8.300 nan 0.000 0.446 42 D N 2.302 122.789 120.400 0.145 0.000 2.198 42 D HA 0.506 5.086 4.640 -0.101 0.000 0.245 42 D C -0.227 176.201 176.300 0.213 0.000 1.079 42 D CA -0.005 54.026 54.000 0.050 0.000 0.854 42 D CB 1.903 42.739 40.800 0.060 0.000 1.148 42 D HN 0.932 nan 8.370 nan 0.000 0.456 43 A N 2.435 125.355 122.820 0.167 0.000 2.454 43 A HA 0.128 4.388 4.320 -0.101 0.000 0.260 43 A C 0.917 178.604 177.584 0.172 0.000 1.106 43 A CA -0.419 51.776 52.037 0.264 0.000 0.780 43 A CB -0.029 19.127 19.000 0.260 0.000 1.044 43 A HN 0.581 nan 8.150 nan 0.000 0.498 44 N N 0.973 119.767 118.700 0.157 0.000 2.268 44 N HA 0.093 4.772 4.740 -0.101 0.000 0.204 44 N C -0.020 175.529 175.510 0.065 0.000 1.124 44 N CA 0.292 53.399 53.050 0.095 0.000 0.838 44 N CB 0.088 38.623 38.487 0.080 0.000 0.994 44 N HN 0.820 nan 8.380 nan 0.000 0.489 45 Q N -1.841 118.000 119.800 0.068 0.000 2.756 45 Q HA 0.320 4.599 4.340 -0.101 0.000 0.295 45 Q C -1.907 174.119 176.000 0.042 0.000 0.903 45 Q CA -0.933 54.896 55.803 0.043 0.000 0.768 45 Q CB 0.335 29.089 28.738 0.027 0.000 1.472 45 Q HN -0.128 nan 8.270 nan 0.000 0.416 46 N N 1.028 119.745 118.700 0.027 0.000 2.419 46 N HA 0.446 5.126 4.740 -0.101 0.000 0.264 46 N C -1.321 174.191 175.510 0.004 0.000 1.031 46 N CA 0.116 53.179 53.050 0.022 0.000 0.951 46 N CB 1.865 40.363 38.487 0.019 0.000 1.101 46 N HN 0.621 nan 8.380 nan 0.000 0.488 47 T N 0.278 114.825 114.554 -0.011 0.000 2.956 47 T HA 0.272 4.561 4.350 -0.101 0.000 0.312 47 T C 0.531 175.205 174.700 -0.043 0.000 1.151 47 T CA -0.602 61.481 62.100 -0.028 0.000 1.024 47 T CB 1.104 69.951 68.868 -0.035 0.000 1.140 47 T HN 0.360 nan 8.240 nan 0.000 0.473 48 K N 1.331 121.709 120.400 -0.038 0.000 2.243 48 K HA 0.131 4.390 4.320 -0.101 0.000 0.201 48 K C 0.894 177.459 176.600 -0.058 0.000 1.051 48 K CA 0.682 56.946 56.287 -0.039 0.000 0.970 48 K CB 0.180 32.664 32.500 -0.026 0.000 0.755 48 K HN 0.768 nan 8.250 nan 0.000 0.465 49 T N -1.894 112.619 114.554 -0.067 0.000 2.932 49 T HA 0.734 5.024 4.350 -0.101 0.000 0.289 49 T C -0.939 173.695 174.700 -0.110 0.000 1.039 49 T CA -1.119 60.928 62.100 -0.088 0.000 1.024 49 T CB 2.259 71.081 68.868 -0.076 0.000 1.090 49 T HN 0.008 nan 8.240 nan 0.000 0.496 50 A N 1.751 124.487 122.820 -0.141 0.000 2.497 50 A HA 0.683 4.943 4.320 -0.101 0.000 0.280 50 A C -0.645 176.835 177.584 -0.174 0.000 1.065 50 A CA -0.884 51.057 52.037 -0.159 0.000 0.781 50 A CB 1.080 19.964 19.000 -0.193 0.000 1.289 50 A HN 0.956 nan 8.150 nan 0.000 0.415 51 K N 3.423 123.736 120.400 -0.146 0.000 2.376 51 K HA 0.690 4.950 4.320 -0.101 0.000 0.257 51 K C -1.165 175.358 176.600 -0.129 0.000 0.939 51 K CA -0.619 55.586 56.287 -0.137 0.000 0.809 51 K CB 1.067 33.499 32.500 -0.113 0.000 1.121 51 K HN 0.671 nan 8.250 nan 0.000 0.425 52 I N 3.759 124.256 120.570 -0.121 0.000 2.416 52 I HA 0.110 4.220 4.170 -0.101 0.000 0.288 52 I C -0.108 175.933 176.117 -0.127 0.000 1.051 52 I CA 0.080 61.306 61.300 -0.123 0.000 1.375 52 I CB 1.001 38.928 38.000 -0.121 0.000 1.407 52 I HN 0.538 nan 8.210 nan 0.000 0.516 53 E N 7.083 127.206 120.200 -0.128 0.000 2.191 53 E HA 0.545 4.835 4.350 -0.101 0.000 0.263 53 E C -0.992 175.528 176.600 -0.133 0.000 0.881 53 E CA -0.585 55.744 56.400 -0.119 0.000 0.757 53 E CB 2.975 32.616 29.700 -0.098 0.000 1.147 53 E HN 0.484 nan 8.360 nan 0.000 0.414 54 I N 2.322 122.803 120.570 -0.148 0.000 2.608 54 I HA 0.415 4.524 4.170 -0.101 0.000 0.295 54 I C -1.374 174.658 176.117 -0.142 0.000 1.049 54 I CA -0.669 60.532 61.300 -0.166 0.000 1.063 54 I CB 1.173 39.029 38.000 -0.240 0.000 1.248 54 I HN 0.348 nan 8.210 nan 0.000 0.424 55 K N 6.016 126.340 120.400 -0.126 0.000 2.378 55 K HA 0.815 5.075 4.320 -0.101 0.000 0.252 55 K C -1.466 175.070 176.600 -0.106 0.000 0.931 55 K CA -0.780 55.446 56.287 -0.103 0.000 0.794 55 K CB 2.300 34.751 32.500 -0.081 0.000 1.181 55 K HN 0.622 nan 8.250 nan 0.000 0.425 56 A N 1.179 123.943 122.820 -0.095 0.000 2.422 56 A HA 0.626 4.886 4.320 -0.101 0.000 0.302 56 A C -1.031 176.516 177.584 -0.061 0.000 1.041 56 A CA -0.736 51.248 52.037 -0.088 0.000 0.708 56 A CB 1.524 20.462 19.000 -0.104 0.000 1.257 56 A HN 0.622 nan 8.150 nan 0.000 0.414 57 S N 1.660 117.327 115.700 -0.054 0.000 2.561 57 S HA 0.727 5.136 4.470 -0.101 0.000 0.303 57 S C -1.263 173.315 174.600 -0.035 0.000 1.110 57 S CA -0.582 57.593 58.200 -0.041 0.000 1.034 57 S CB 0.880 64.057 63.200 -0.039 0.000 1.010 57 S HN 0.536 nan 8.310 nan 0.000 0.482 58 L N 3.190 124.397 121.223 -0.026 0.000 2.305 58 L HA 0.520 4.800 4.340 -0.101 0.000 0.284 58 L C 0.228 177.088 176.870 -0.017 0.000 1.013 58 L CA 0.290 55.117 54.840 -0.020 0.000 0.819 58 L CB 0.591 42.642 42.059 -0.013 0.000 1.227 58 L HN 0.845 nan 8.230 nan 0.000 0.417 59 D N 3.653 124.043 120.400 -0.016 0.000 2.701 59 D HA -0.245 4.335 4.640 -0.101 0.000 0.235 59 D C 1.197 177.488 176.300 -0.014 0.000 1.155 59 D CA 1.237 55.230 54.000 -0.013 0.000 0.649 59 D CB -0.541 40.254 40.800 -0.009 0.000 1.050 59 D HN 1.117 nan 8.370 nan 0.000 0.425 60 G N -1.029 107.760 108.800 -0.018 0.000 2.225 60 G HA2 -0.329 3.570 3.960 -0.101 0.000 0.254 60 G HA3 -0.329 3.570 3.960 -0.101 0.000 0.254 60 G C 0.337 175.226 174.900 -0.018 0.000 0.988 60 G CA 0.324 45.413 45.100 -0.018 0.000 0.625 60 G HN 0.451 nan 8.290 nan 0.000 0.527 61 L N 1.841 123.054 121.223 -0.017 0.000 2.264 61 L HA 0.415 4.694 4.340 -0.101 0.000 0.289 61 L C 0.525 177.384 176.870 -0.019 0.000 1.044 61 L CA -0.835 53.995 54.840 -0.016 0.000 0.807 61 L CB 1.095 43.147 42.059 -0.011 0.000 1.192 61 L HN 0.122 nan 8.230 nan 0.000 0.425 62 E N 4.030 124.217 120.200 -0.021 0.000 2.392 62 E HA 0.247 4.537 4.350 -0.101 0.000 0.264 62 E C -0.631 175.956 176.600 -0.022 0.000 1.024 62 E CA 0.219 56.603 56.400 -0.027 0.000 0.903 62 E CB 2.249 31.932 29.700 -0.028 0.000 0.963 62 E HN 0.442 nan 8.360 nan 0.000 0.432 63 I N 1.322 121.877 120.570 -0.025 0.000 2.865 63 I HA 0.166 4.275 4.170 -0.101 0.000 0.302 63 I C -1.109 174.995 176.117 -0.022 0.000 1.140 63 I CA -0.889 60.402 61.300 -0.015 0.000 1.021 63 I CB 2.378 40.375 38.000 -0.005 0.000 1.233 63 I HN 0.309 nan 8.210 nan 0.000 0.427 64 D N 4.667 125.062 120.400 -0.008 0.000 2.317 64 D HA 0.270 4.849 4.640 -0.101 0.000 0.252 64 D C -0.786 175.515 176.300 0.001 0.000 1.174 64 D CA 0.060 54.053 54.000 -0.012 0.000 0.866 64 D CB 1.211 42.013 40.800 0.003 0.000 1.127 64 D HN 0.182 nan 8.370 nan 0.000 0.467 65 V N 7.453 127.337 119.914 -0.050 0.000 2.322 65 V HA 0.281 4.340 4.120 -0.101 0.000 0.258 65 V C -1.550 174.527 176.094 -0.029 0.000 1.074 65 V CA -1.173 61.078 62.300 -0.081 0.000 0.909 65 V CB 0.356 31.995 31.823 -0.307 0.000 1.090 65 V HN 0.594 nan 8.190 nan 0.000 0.486 66 P HA 0.279 nan 4.420 nan 0.000 0.276 66 P C 0.727 178.214 177.300 0.313 0.000 1.252 66 P CA 0.406 63.612 63.100 0.176 0.000 0.802 66 P CB 1.226 33.031 31.700 0.174 0.000 1.035 67 G N 0.506 109.447 108.800 0.236 0.000 2.225 67 G HA2 -0.233 3.667 3.960 -0.101 0.000 0.267 67 G HA3 -0.233 3.667 3.960 -0.101 0.000 0.267 67 G C -0.197 174.899 174.900 0.326 0.000 1.024 67 G CA -0.071 45.207 45.100 0.297 0.000 0.784 67 G HN 0.445 nan 8.290 nan 0.000 0.507 68 I N 0.697 121.350 120.570 0.139 0.000 2.354 68 I HA 0.322 4.431 4.170 -0.101 0.000 0.292 68 I C 0.040 176.218 176.117 0.101 0.000 0.989 68 I CA -1.358 59.975 61.300 0.055 0.000 1.188 68 I CB 1.725 39.548 38.000 -0.295 0.000 1.342 68 I HN 0.100 nan 8.210 nan 0.000 0.457 69 D N 4.463 125.013 120.400 0.250 0.000 2.344 69 D HA 0.006 4.585 4.640 -0.101 0.000 0.253 69 D C 1.213 177.594 176.300 0.134 0.000 1.255 69 D CA 0.051 54.190 54.000 0.231 0.000 0.894 69 D CB 0.899 41.919 40.800 0.368 0.000 1.067 69 D HN 0.676 nan 8.370 nan 0.000 0.492 70 T N 0.881 115.446 114.554 0.019 0.000 3.160 70 T HA -0.066 4.223 4.350 -0.101 0.000 0.257 70 T C 0.799 175.436 174.700 -0.106 0.000 1.147 70 T CA -0.351 61.718 62.100 -0.052 0.000 1.064 70 T CB -0.154 68.670 68.868 -0.074 0.000 0.949 70 T HN 0.154 nan 8.240 nan 0.000 0.526 71 N N 1.260 119.852 118.700 -0.181 0.000 2.645 71 N HA 0.526 5.206 4.740 -0.101 0.000 0.233 71 N C 1.047 176.349 175.510 -0.347 0.000 1.058 71 N CA -0.126 52.683 53.050 -0.401 0.000 0.942 71 N CB 0.875 38.806 38.487 -0.926 0.000 1.210 71 N HN 0.271 nan 8.380 nan 0.000 0.512 72 A N 2.272 124.889 122.820 -0.339 0.000 2.125 72 A HA -0.109 4.151 4.320 -0.101 0.000 0.219 72 A C 1.998 179.147 177.584 -0.725 0.000 1.156 72 A CA 0.778 52.381 52.037 -0.724 0.000 0.671 72 A CB -0.489 18.145 19.000 -0.610 0.000 0.794 72 A HN 0.755 nan 8.150 nan 0.000 0.459 73 c N -1.139 117.236 118.600 -0.376 0.000 2.491 73 c HA 0.009 4.518 4.570 -0.101 0.000 0.277 73 c C 2.009 176.087 174.090 -0.018 0.000 1.455 73 c CA 0.486 56.691 56.329 -0.206 0.000 1.758 73 c CB -2.052 40.386 42.510 -0.120 0.000 1.745 73 c HN 0.710 nan 8.230 nan 0.000 0.558 74 H N -0.708 118.305 119.070 -0.094 0.000 2.555 74 H HA -0.026 4.492 4.556 -0.064 0.000 0.269 74 H C 1.552 176.967 175.328 0.145 0.000 0.988 74 H CA 1.232 57.306 56.048 0.043 0.000 1.178 74 H CB 0.163 29.991 29.762 0.110 0.000 1.373 74 H HN 0.720 nan 8.280 nan 0.000 0.588 75 F N -2.168 117.888 119.950 0.176 0.000 2.915 75 F HA 0.425 4.865 4.527 -0.145 0.000 0.347 75 F C -0.388 175.479 175.800 0.113 0.000 1.104 75 F CA -0.559 57.519 58.000 0.129 0.000 1.126 75 F CB 0.178 39.258 39.000 0.134 0.000 1.145 75 F HN -0.183 nan 8.300 nan 0.000 0.541 76 M N 0.978 120.542 119.600 -0.061 0.000 2.777 76 M HA 0.422 4.842 4.480 -0.101 0.000 0.307 76 M C -0.581 175.731 176.300 0.019 0.000 1.228 76 M CA -0.791 54.521 55.300 0.020 0.000 0.871 76 M CB 2.400 34.909 32.600 -0.150 0.000 1.721 76 M HN -0.197 nan 8.290 nan 0.000 0.487 77 K N 1.283 121.731 120.400 0.079 0.000 2.244 77 K HA 0.354 4.613 4.320 -0.101 0.000 0.263 77 K C -1.279 175.331 176.600 0.018 0.000 1.103 77 K CA -0.327 56.004 56.287 0.074 0.000 0.966 77 K CB 0.079 32.658 32.500 0.130 0.000 1.429 77 K HN 0.596 nan 8.250 nan 0.000 0.434 78 c N 3.393 121.970 118.600 -0.037 0.000 2.459 78 c HA 0.377 4.886 4.570 -0.101 0.000 0.374 78 c C -1.293 172.787 174.090 -0.016 0.000 1.241 78 c CA -1.384 54.906 56.329 -0.065 0.000 2.352 78 c CB 0.050 42.507 42.510 -0.088 0.000 2.490 78 c HN 0.669 nan 8.230 nan 0.000 0.583 79 P HA 0.246 nan 4.420 nan 0.000 0.271 79 P C -1.107 176.169 177.300 -0.040 0.000 1.218 79 P CA 0.030 63.109 63.100 -0.034 0.000 0.780 79 P CB 0.505 32.198 31.700 -0.012 0.000 0.901 80 L N 1.499 122.655 121.223 -0.111 0.000 2.371 80 L HA 0.304 4.583 4.340 -0.101 0.000 0.272 80 L C 0.312 177.208 176.870 0.043 0.000 1.124 80 L CA -0.935 53.805 54.840 -0.166 0.000 0.816 80 L CB 0.918 42.768 42.059 -0.349 0.000 1.129 80 L HN 0.125 nan 8.230 nan 0.000 0.448 81 V N 2.698 122.738 119.914 0.211 0.000 2.398 81 V HA 0.185 4.245 4.120 -0.101 0.000 0.286 81 V C 0.340 176.521 176.094 0.144 0.000 1.026 81 V CA -0.924 61.465 62.300 0.150 0.000 0.868 81 V CB 1.451 33.349 31.823 0.125 0.000 0.982 81 V HN 0.644 nan 8.190 nan 0.000 0.443 82 K N 3.086 123.538 120.400 0.086 0.000 2.466 82 K HA 0.245 4.504 4.320 -0.101 0.000 0.278 82 K C 1.238 177.871 176.600 0.056 0.000 1.048 82 K CA 1.267 57.597 56.287 0.072 0.000 1.088 82 K CB -0.083 32.446 32.500 0.047 0.000 0.884 82 K HN 1.136 nan 8.250 nan 0.000 0.478 83 G N 2.471 111.304 108.800 0.055 0.000 2.217 83 G HA2 -0.305 3.595 3.960 -0.101 0.000 0.246 83 G HA3 -0.305 3.595 3.960 -0.101 0.000 0.246 83 G C 0.090 174.977 174.900 -0.021 0.000 0.990 83 G CA 0.309 45.421 45.100 0.020 0.000 0.627 83 G HN 0.650 nan 8.290 nan 0.000 0.522 84 Q N 0.370 120.154 119.800 -0.026 0.000 2.306 84 Q HA 0.556 4.836 4.340 -0.101 0.000 0.241 84 Q C 0.149 175.952 176.000 -0.329 0.000 0.948 84 Q CA -0.416 55.273 55.803 -0.189 0.000 0.886 84 Q CB 0.593 29.178 28.738 -0.255 0.000 1.227 84 Q HN 0.459 nan 8.270 nan 0.000 0.457 85 Q N 2.079 121.600 119.800 -0.465 0.000 2.271 85 Q HA 0.280 4.559 4.340 -0.101 0.000 0.258 85 Q C -1.821 173.735 176.000 -0.741 0.000 0.936 85 Q CA -0.387 55.143 55.803 -0.455 0.000 0.909 85 Q CB 0.761 29.346 28.738 -0.255 0.000 1.253 85 Q HN 0.561 nan 8.270 nan 0.000 0.440 86 Y N 1.531 121.527 120.300 -0.507 0.000 2.446 86 Y HA 0.275 4.774 4.550 -0.085 0.000 0.338 86 Y C -0.527 175.235 175.900 -0.231 0.000 1.055 86 Y CA -0.972 56.875 58.100 -0.422 0.000 1.101 86 Y CB 1.786 39.878 38.460 -0.613 0.000 1.221 86 Y HN 0.634 nan 8.280 nan 0.000 0.460 87 D N 2.086 122.552 120.400 0.111 0.000 2.473 87 D HA 0.510 5.089 4.640 -0.101 0.000 0.226 87 D C -1.064 175.410 176.300 0.290 0.000 1.089 87 D CA -0.247 53.847 54.000 0.156 0.000 0.883 87 D CB 0.464 41.316 40.800 0.087 0.000 1.029 87 D HN 0.621 nan 8.370 nan 0.000 0.517 88 A N 4.195 127.246 122.820 0.386 0.000 2.260 88 A HA 0.593 4.852 4.320 -0.101 0.000 0.308 88 A C -0.102 177.621 177.584 0.232 0.000 1.254 88 A CA -0.505 51.836 52.037 0.507 0.000 0.874 88 A CB 0.472 19.850 19.000 0.631 0.000 1.153 88 A HN 0.504 nan 8.150 nan 0.000 0.527 89 K N 1.043 121.452 120.400 0.014 0.000 2.371 89 K HA 0.594 4.853 4.320 -0.101 0.000 0.251 89 K C -1.888 174.511 176.600 -0.335 0.000 0.934 89 K CA -0.455 55.763 56.287 -0.115 0.000 0.798 89 K CB 2.383 34.829 32.500 -0.090 0.000 1.204 89 K HN 0.694 nan 8.250 nan 0.000 0.427 90 Y N 0.082 120.226 120.300 -0.260 0.000 2.513 90 Y HA 0.301 4.816 4.550 -0.058 0.000 0.340 90 Y C -1.319 174.543 175.900 -0.063 0.000 1.055 90 Y CA -0.425 57.537 58.100 -0.230 0.000 1.020 90 Y CB 2.496 40.864 38.460 -0.155 0.000 1.301 90 Y HN 0.486 nan 8.280 nan 0.000 0.453 91 T N 5.108 119.435 114.554 -0.378 0.000 2.847 91 T HA 0.229 4.518 4.350 -0.101 0.000 0.291 91 T C -1.931 172.857 174.700 0.146 0.000 0.998 91 T CA -0.327 61.749 62.100 -0.039 0.000 0.967 91 T CB 0.446 69.245 68.868 -0.114 0.000 0.954 91 T HN 0.539 nan 8.240 nan 0.000 0.441 92 W N 4.120 125.578 121.300 0.264 0.000 2.632 92 W HA 0.590 5.211 4.660 -0.064 0.000 0.328 92 W C -0.749 175.901 176.519 0.219 0.000 1.044 92 W CA -0.969 56.576 57.345 0.333 0.000 1.225 92 W CB 1.004 30.738 29.460 0.456 0.000 1.396 92 W HN 0.361 nan 8.180 nan 0.000 0.499 93 N N 3.964 122.433 118.700 -0.385 0.000 2.406 93 N HA 0.184 4.864 4.740 -0.101 0.000 0.251 93 N C -1.055 173.833 175.510 -1.037 0.000 1.069 93 N CA -0.129 52.636 53.050 -0.476 0.000 0.947 93 N CB 0.958 39.284 38.487 -0.267 0.000 1.111 93 N HN 0.234 nan 8.380 nan 0.000 0.497 94 V N 6.586 126.017 119.914 -0.805 0.000 2.446 94 V HA 0.171 4.230 4.120 -0.101 0.000 0.276 94 V C -1.731 174.068 176.094 -0.492 0.000 1.030 94 V CA -1.279 60.481 62.300 -0.900 0.000 1.033 94 V CB 0.489 32.082 31.823 -0.384 0.000 0.993 94 V HN 0.586 nan 8.190 nan 0.000 0.477 95 P HA 0.014 nan 4.420 nan 0.000 0.265 95 P C 0.449 177.683 177.300 -0.110 0.000 1.193 95 P CA -0.172 62.816 63.100 -0.185 0.000 0.765 95 P CB 0.879 32.526 31.700 -0.088 0.000 0.823 96 K N 3.849 124.203 120.400 -0.076 0.000 2.281 96 K HA -0.151 4.109 4.320 -0.101 0.000 0.203 96 K C 1.368 177.954 176.600 -0.024 0.000 1.046 96 K CA 1.610 57.872 56.287 -0.042 0.000 0.938 96 K CB -0.959 31.522 32.500 -0.032 0.000 0.737 96 K HN 0.517 nan 8.250 nan 0.000 0.458 97 I N -1.941 118.617 120.570 -0.021 0.000 3.875 97 I HA 0.371 4.481 4.170 -0.101 0.000 0.329 97 I C 0.222 176.339 176.117 0.001 0.000 1.295 97 I CA -0.651 60.645 61.300 -0.006 0.000 1.129 97 I CB -0.326 37.673 38.000 -0.001 0.000 1.008 97 I HN 0.013 nan 8.210 nan 0.000 0.413 98 A N 2.297 125.115 122.820 -0.002 0.000 2.511 98 A HA 0.458 4.717 4.320 -0.101 0.000 0.242 98 A C -2.245 175.345 177.584 0.010 0.000 1.069 98 A CA -0.741 51.305 52.037 0.016 0.000 0.763 98 A CB -0.772 18.240 19.000 0.021 0.000 1.001 98 A HN 0.223 nan 8.150 nan 0.000 0.498 99 P HA 0.147 nan 4.420 nan 0.000 0.271 99 P C -0.472 176.830 177.300 0.003 0.000 1.216 99 P CA -0.019 63.085 63.100 0.007 0.000 0.771 99 P CB 0.525 32.229 31.700 0.007 0.000 0.864 100 K N 1.611 122.012 120.400 0.002 0.000 2.326 100 K HA 0.443 4.702 4.320 -0.101 0.000 0.275 100 K C 0.238 176.836 176.600 -0.003 0.000 1.018 100 K CA 0.181 56.467 56.287 -0.001 0.000 0.962 100 K CB 0.455 32.956 32.500 0.002 0.000 0.953 100 K HN 0.357 nan 8.250 nan 0.000 0.475 101 S N 0.980 116.675 115.700 -0.007 0.000 2.537 101 S HA 0.161 4.570 4.470 -0.101 0.000 0.271 101 S C -0.651 173.945 174.600 -0.007 0.000 1.148 101 S CA -0.696 57.500 58.200 -0.007 0.000 0.868 101 S CB 1.239 64.434 63.200 -0.009 0.000 1.115 101 S HN 0.582 nan 8.310 nan 0.000 0.461 102 E N 2.161 122.359 120.200 -0.003 0.000 2.501 102 E HA 0.239 4.528 4.350 -0.101 0.000 0.201 102 E C -0.781 175.821 176.600 0.003 0.000 1.016 102 E CA 0.131 56.533 56.400 0.002 0.000 0.920 102 E CB 0.215 29.919 29.700 0.006 0.000 1.023 102 E HN 0.572 nan 8.360 nan 0.000 0.474 103 N N 0.143 118.840 118.700 -0.005 0.000 2.727 103 N HA 0.189 4.868 4.740 -0.101 0.000 0.252 103 N C -1.254 174.244 175.510 -0.021 0.000 1.283 103 N CA -0.100 52.944 53.050 -0.011 0.000 0.782 103 N CB 1.879 40.359 38.487 -0.010 0.000 1.199 103 N HN -0.233 nan 8.380 nan 0.000 0.520 104 V N 0.952 120.851 119.914 -0.026 0.000 2.581 104 V HA 0.604 4.663 4.120 -0.101 0.000 0.303 104 V C -0.194 175.868 176.094 -0.053 0.000 1.041 104 V CA -0.787 61.490 62.300 -0.038 0.000 0.907 104 V CB 2.094 33.893 31.823 -0.040 0.000 0.994 104 V HN 0.106 nan 8.190 nan 0.000 0.442 105 V N 4.519 124.398 119.914 -0.058 0.000 2.525 105 V HA 0.520 4.579 4.120 -0.101 0.000 0.299 105 V C -0.607 175.443 176.094 -0.073 0.000 1.034 105 V CA -0.502 61.757 62.300 -0.068 0.000 0.863 105 V CB 2.036 33.821 31.823 -0.063 0.000 0.999 105 V HN 0.611 nan 8.190 nan 0.000 0.423 106 V N 3.493 123.360 119.914 -0.079 0.000 2.540 106 V HA 0.589 4.649 4.120 -0.101 0.000 0.302 106 V C 0.028 176.072 176.094 -0.082 0.000 1.035 106 V CA -0.335 61.910 62.300 -0.091 0.000 0.873 106 V CB 2.249 34.009 31.823 -0.105 0.000 0.992 106 V HN 0.889 nan 8.190 nan 0.000 0.428 107 T N 4.211 118.711 114.554 -0.089 0.000 2.786 107 T HA 0.583 4.872 4.350 -0.101 0.000 0.283 107 T C -0.505 174.136 174.700 -0.098 0.000 0.992 107 T CA -0.369 61.682 62.100 -0.082 0.000 0.954 107 T CB 1.499 70.322 68.868 -0.074 0.000 0.934 107 T HN 0.358 nan 8.240 nan 0.000 0.440 108 V N 4.269 124.128 119.914 -0.093 0.000 2.378 108 V HA 0.494 4.554 4.120 -0.101 0.000 0.288 108 V C 0.055 176.083 176.094 -0.109 0.000 1.016 108 V CA -0.853 61.381 62.300 -0.110 0.000 0.840 108 V CB 1.584 33.344 31.823 -0.104 0.000 0.994 108 V HN 0.684 nan 8.190 nan 0.000 0.431 109 K N 3.478 123.808 120.400 -0.116 0.000 2.207 109 K HA 0.746 5.006 4.320 -0.101 0.000 0.255 109 K C -1.524 174.991 176.600 -0.140 0.000 0.941 109 K CA -0.835 55.381 56.287 -0.119 0.000 0.825 109 K CB 1.888 34.329 32.500 -0.099 0.000 1.119 109 K HN 0.483 nan 8.250 nan 0.000 0.430 110 L N 4.295 125.416 121.223 -0.170 0.000 2.356 110 L HA 0.468 4.748 4.340 -0.101 0.000 0.277 110 L C -1.523 175.251 176.870 -0.160 0.000 0.996 110 L CA -0.582 54.142 54.840 -0.194 0.000 0.822 110 L CB 1.857 43.728 42.059 -0.312 0.000 1.256 110 L HN 0.345 nan 8.230 nan 0.000 0.413 111 V N 4.180 124.016 119.914 -0.130 0.000 2.604 111 V HA 0.906 4.965 4.120 -0.101 0.000 0.305 111 V C 0.473 176.513 176.094 -0.090 0.000 1.043 111 V CA -0.269 61.972 62.300 -0.099 0.000 0.888 111 V CB 1.268 33.041 31.823 -0.083 0.000 0.995 111 V HN 0.864 nan 8.190 nan 0.000 0.429 112 G N 0.986 109.744 108.800 -0.069 0.000 2.938 112 G HA2 0.414 4.313 3.960 -0.101 0.000 0.258 112 G HA3 0.414 4.313 3.960 -0.101 0.000 0.258 112 G C 0.098 174.969 174.900 -0.047 0.000 1.356 112 G CA -0.281 44.783 45.100 -0.059 0.000 1.052 112 G HN 0.582 nan 8.290 nan 0.000 0.550 113 D N 0.179 120.556 120.400 -0.039 0.000 2.178 113 D HA -0.091 4.489 4.640 -0.101 0.000 0.201 113 D C 0.798 177.083 176.300 -0.024 0.000 0.980 113 D CA 1.008 54.990 54.000 -0.031 0.000 0.842 113 D CB 0.155 40.940 40.800 -0.025 0.000 0.948 113 D HN 0.310 nan 8.370 nan 0.000 0.472 114 N N 0.309 118.997 118.700 -0.020 0.000 2.458 114 N HA 0.355 5.034 4.740 -0.101 0.000 0.274 114 N C 0.794 176.294 175.510 -0.016 0.000 1.242 114 N CA 0.186 53.227 53.050 -0.015 0.000 0.904 114 N CB 1.545 40.028 38.487 -0.007 0.000 1.206 114 N HN 0.134 nan 8.380 nan 0.000 0.510 115 G N -0.309 108.476 108.800 -0.024 0.000 2.483 115 G HA2 -0.194 3.706 3.960 -0.101 0.000 0.521 115 G HA3 -0.194 3.706 3.960 -0.101 0.000 0.521 115 G C -0.836 174.043 174.900 -0.036 0.000 1.278 115 G CA -0.580 44.504 45.100 -0.027 0.000 0.965 115 G HN 0.141 nan 8.290 nan 0.000 0.504 116 V N 0.699 120.590 119.914 -0.039 0.000 2.673 116 V HA 0.403 4.462 4.120 -0.101 0.000 0.303 116 V C 1.555 177.619 176.094 -0.050 0.000 1.046 116 V CA 1.265 63.532 62.300 -0.054 0.000 1.126 116 V CB 0.793 32.584 31.823 -0.052 0.000 0.934 116 V HN 0.800 nan 8.190 nan 0.000 0.487 117 L N 5.787 126.960 121.223 -0.083 0.000 2.316 117 L HA 0.558 4.838 4.340 -0.101 0.000 0.207 117 L C 0.783 177.575 176.870 -0.130 0.000 1.070 117 L CA 0.949 55.742 54.840 -0.078 0.000 0.820 117 L CB 0.104 42.089 42.059 -0.123 0.000 0.992 117 L HN 0.828 nan 8.230 nan 0.000 0.466 118 A N -1.796 120.902 122.820 -0.203 0.000 2.601 118 A HA 0.605 4.864 4.320 -0.101 0.000 0.291 118 A C -1.933 175.557 177.584 -0.156 0.000 1.075 118 A CA -0.567 51.348 52.037 -0.203 0.000 0.671 118 A CB 1.602 20.356 19.000 -0.409 0.000 1.277 118 A HN -0.001 nan 8.150 nan 0.000 0.417 119 c N 0.519 119.054 118.600 -0.108 0.000 2.989 119 c HA 0.816 5.325 4.570 -0.101 0.000 0.397 119 c C -0.646 173.409 174.090 -0.059 0.000 1.022 119 c CA 0.633 56.911 56.329 -0.085 0.000 1.232 119 c CB 0.277 42.747 42.510 -0.067 0.000 1.638 119 c HN 2.194 nan 8.230 nan 0.000 0.534 120 A N 5.831 128.618 122.820 -0.056 0.000 2.486 120 A HA 0.893 5.152 4.320 -0.101 0.000 0.300 120 A C -1.376 176.185 177.584 -0.039 0.000 1.048 120 A CA -0.457 51.559 52.037 -0.034 0.000 0.696 120 A CB 1.077 20.066 19.000 -0.018 0.000 1.278 120 A HN 0.841 nan 8.150 nan 0.000 0.405 121 I N 1.634 122.183 120.570 -0.034 0.000 2.406 121 I HA 0.568 4.678 4.170 -0.101 0.000 0.290 121 I C 0.359 176.450 176.117 -0.044 0.000 0.999 121 I CA -0.488 60.785 61.300 -0.045 0.000 1.124 121 I CB 1.980 39.950 38.000 -0.050 0.000 1.289 121 I HN 0.742 nan 8.210 nan 0.000 0.441 122 A N 3.413 126.204 122.820 -0.048 0.000 2.303 122 A HA 0.601 4.860 4.320 -0.101 0.000 0.320 122 A C 0.493 178.015 177.584 -0.102 0.000 1.192 122 A CA -0.384 51.625 52.037 -0.046 0.000 0.821 122 A CB 0.627 19.629 19.000 0.004 0.000 1.188 122 A HN 0.815 nan 8.150 nan 0.000 0.492 123 T N -1.663 112.761 114.554 -0.216 0.000 3.040 123 T HA 0.164 4.454 4.350 -0.101 0.000 0.266 123 T C 0.543 175.062 174.700 -0.302 0.000 1.005 123 T CA 0.301 62.240 62.100 -0.268 0.000 0.906 123 T CB -0.234 68.447 68.868 -0.312 0.000 1.082 123 T HN 0.666 nan 8.240 nan 0.000 0.531 124 H N 1.225 120.304 119.070 0.014 0.000 2.551 124 H HA 0.589 5.084 4.556 -0.101 0.000 0.271 124 H C 1.249 176.588 175.328 0.018 0.000 0.984 124 H CA -0.114 55.946 56.048 0.020 0.000 1.164 124 H CB -0.009 29.774 29.762 0.034 0.000 1.437 124 H HN 0.548 nan 8.280 nan 0.000 0.550 125 A N 2.012 124.882 122.820 0.084 0.000 2.462 125 A HA 0.282 4.542 4.320 -0.101 0.000 0.243 125 A C 0.186 177.779 177.584 0.016 0.000 1.076 125 A CA 0.042 52.105 52.037 0.043 0.000 0.773 125 A CB 0.397 19.387 19.000 -0.017 0.000 1.010 125 A HN 0.059 nan 8.150 nan 0.000 0.493 126 K N 2.678 123.079 120.400 0.001 0.000 2.507 126 K HA 0.447 4.707 4.320 -0.101 0.000 0.252 126 K C -1.184 175.385 176.600 -0.051 0.000 0.943 126 K CA -0.142 56.135 56.287 -0.017 0.000 0.808 126 K CB 1.767 34.262 32.500 -0.008 0.000 1.142 126 K HN 0.626 nan 8.250 nan 0.000 0.426 127 I N 4.161 124.705 120.570 -0.044 0.000 2.304 127 I HA 0.324 4.433 4.170 -0.101 0.000 0.291 127 I C 0.400 176.492 176.117 -0.042 0.000 1.018 127 I CA -0.339 60.931 61.300 -0.050 0.000 1.260 127 I CB 0.646 38.629 38.000 -0.028 0.000 1.390 127 I HN 0.308 nan 8.210 nan 0.000 0.475 128 R N 3.699 124.162 120.500 -0.062 0.000 2.885 128 R HA 0.454 4.734 4.340 -0.101 0.000 0.260 128 R C -0.966 175.359 176.300 0.042 0.000 1.107 128 R CA -1.087 55.004 56.100 -0.016 0.000 0.978 128 R CB 1.290 31.576 30.300 -0.024 0.000 1.227 128 R HN 0.412 nan 8.270 nan 0.000 0.473 129 D N 0.000 120.450 120.400 0.084 0.000 6.856 129 D HA 0.000 4.579 4.640 -0.101 0.000 0.175 129 D CA 0.000 54.068 54.000 0.114 0.000 0.868 129 D CB 0.000 40.841 40.800 0.069 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683