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 3kc4_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.304 176.300 0.007 0.000 0.893 12 R CA 0.000 56.132 56.100 0.054 0.000 0.921 12 R CB 0.000 30.430 30.300 0.217 0.000 0.687 13 K N 1.164 121.591 120.400 0.044 0.000 2.617 13 K HA 0.462 4.782 4.320 -0.000 0.000 0.293 13 K C -1.281 175.379 176.600 0.100 0.000 1.034 13 K CA -0.803 55.479 56.287 -0.008 0.000 0.884 13 K CB 1.798 34.203 32.500 -0.158 0.000 1.541 13 K HN 0.294 nan 8.250 nan 0.000 0.409 14 Q N -1.048 118.791 119.800 0.064 0.000 2.605 14 Q HA 0.705 5.045 4.340 -0.000 0.000 0.296 14 Q C -0.528 175.503 176.000 0.053 0.000 1.056 14 Q CA -0.941 54.916 55.803 0.090 0.000 0.778 14 Q CB 1.856 30.629 28.738 0.059 0.000 1.497 14 Q HN 0.318 nan 8.270 nan 0.000 0.443 15 V N -1.054 118.888 119.914 0.046 0.000 4.197 15 V HA 0.199 4.319 4.120 -0.000 0.000 0.176 15 V C -0.162 175.931 176.094 -0.001 0.000 1.208 15 V CA 0.269 62.578 62.300 0.014 0.000 1.306 15 V CB 0.001 31.831 31.823 0.012 0.000 1.585 15 V HN 0.944 nan 8.190 nan 0.000 0.552 16 S N 0.722 116.418 115.700 -0.006 0.000 3.561 16 S HA -0.240 4.230 4.470 -0.000 0.000 0.318 16 S C 0.205 174.804 174.600 -0.002 0.000 1.181 16 S CA 1.174 59.377 58.200 0.005 0.000 0.916 16 S CB -1.079 62.133 63.200 0.020 0.000 0.966 16 S HN 0.876 nan 8.310 nan 0.000 0.550 17 D N -1.669 118.717 120.400 -0.022 0.000 3.531 17 D HA 0.148 4.788 4.640 -0.000 0.000 0.443 17 D C 0.511 176.781 176.300 -0.049 0.000 0.722 17 D CA 0.507 54.492 54.000 -0.024 0.000 0.931 17 D CB -0.573 40.218 40.800 -0.015 0.000 1.666 17 D HN 0.597 nan 8.370 nan 0.000 0.244 18 G N 1.402 110.162 108.800 -0.067 0.000 2.225 18 G HA2 0.297 4.257 3.960 -0.000 0.000 0.245 18 G HA3 0.297 4.257 3.960 -0.000 0.000 0.245 18 G C 0.635 175.462 174.900 -0.120 0.000 1.249 18 G CA 0.254 45.302 45.100 -0.086 0.000 0.919 18 G HN 0.453 nan 8.290 nan 0.000 0.486 19 V N 1.609 121.428 119.914 -0.158 0.000 2.585 19 V HA 0.596 4.716 4.120 -0.000 0.000 0.296 19 V C 0.650 176.558 176.094 -0.311 0.000 1.035 19 V CA -0.249 61.899 62.300 -0.253 0.000 1.084 19 V CB 0.642 32.261 31.823 -0.340 0.000 0.953 19 V HN 1.186 nan 8.190 nan 0.000 0.483 20 A N 4.754 127.429 122.820 -0.242 0.000 2.294 20 A HA 0.576 4.896 4.320 -0.000 0.000 0.316 20 A C -0.165 177.321 177.584 -0.164 0.000 1.359 20 A CA -0.514 51.425 52.037 -0.163 0.000 0.956 20 A CB -0.515 18.434 19.000 -0.084 0.000 1.155 20 A HN 1.090 nan 8.150 nan 0.000 0.544 21 H N 1.487 120.552 119.070 -0.010 0.000 2.548 21 H HA 0.599 5.155 4.556 0.000 0.000 0.331 21 H C 0.056 175.379 175.328 -0.008 0.000 1.093 21 H CA 0.185 56.224 56.048 -0.014 0.000 1.367 21 H CB 1.171 30.927 29.762 -0.011 0.000 1.455 21 H HN 0.738 nan 8.280 nan 0.000 0.519 22 I N -0.588 120.053 120.570 0.118 0.000 2.692 22 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 22 I C -1.305 174.815 176.117 0.005 0.000 1.200 22 I CA -0.951 60.380 61.300 0.051 0.000 1.036 22 I CB 2.485 40.488 38.000 0.006 0.000 1.258 22 I HN 0.569 nan 8.210 nan 0.000 0.421 23 H N 5.687 124.759 119.070 0.003 0.000 2.638 23 H HA 0.632 5.188 4.556 0.000 0.000 0.303 23 H C -1.029 174.279 175.328 -0.033 0.000 1.034 23 H CA -0.446 55.593 56.048 -0.015 0.000 1.225 23 H CB 1.895 31.644 29.762 -0.022 0.000 1.394 23 H HN 0.889 nan 8.280 nan 0.000 0.477 24 A N 5.166 127.819 122.820 -0.279 0.000 2.798 24 A HA 0.363 4.683 4.320 -0.000 0.000 0.316 24 A C 0.009 177.528 177.584 -0.109 0.000 1.506 24 A CA -0.537 51.411 52.037 -0.149 0.000 1.162 24 A CB -0.314 18.565 19.000 -0.202 0.000 1.138 24 A HN 0.608 nan 8.150 nan 0.000 0.532 25 S N 0.887 116.651 115.700 0.106 0.000 2.610 25 S HA 0.495 4.965 4.470 -0.000 0.000 0.273 25 S C 0.483 175.024 174.600 -0.098 0.000 1.274 25 S CA -0.456 57.846 58.200 0.171 0.000 1.023 25 S CB 0.533 63.837 63.200 0.173 0.000 0.962 25 S HN 0.472 nan 8.310 nan 0.000 0.523 26 F N 1.539 121.543 119.950 0.091 0.000 2.146 26 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 26 F C 2.197 178.019 175.800 0.037 0.000 1.096 26 F CA 1.261 59.291 58.000 0.051 0.000 1.275 26 F CB -0.288 38.735 39.000 0.040 0.000 1.008 26 F HN 0.536 nan 8.300 nan 0.000 0.480 27 N N -0.704 118.114 118.700 0.198 0.000 2.268 27 N HA 0.069 4.809 4.740 -0.000 0.000 0.204 27 N C -0.509 175.048 175.510 0.078 0.000 1.124 27 N CA -0.003 53.120 53.050 0.120 0.000 0.838 27 N CB 0.074 38.613 38.487 0.086 0.000 0.994 27 N HN 0.125 nan 8.380 nan 0.000 0.489 28 N N -2.193 116.548 118.700 0.067 0.000 3.261 28 N HA 0.357 5.097 4.740 -0.000 0.000 0.248 28 N C -2.075 173.457 175.510 0.037 0.000 1.498 28 N CA -0.433 52.648 53.050 0.053 0.000 0.884 28 N CB 1.687 40.200 38.487 0.044 0.000 1.428 28 N HN -0.222 nan 8.380 nan 0.000 0.517 29 T N 0.928 115.508 114.554 0.043 0.000 3.071 29 T HA 0.513 4.863 4.350 -0.000 0.000 0.311 29 T C -1.113 173.629 174.700 0.071 0.000 1.042 29 T CA -0.446 61.672 62.100 0.031 0.000 1.028 29 T CB 0.664 69.525 68.868 -0.013 0.000 1.068 29 T HN 0.264 nan 8.240 nan 0.000 0.451 30 I N 3.174 123.793 120.570 0.082 0.000 2.525 30 I HA 0.631 4.801 4.170 -0.000 0.000 0.301 30 I C -0.265 175.910 176.117 0.097 0.000 0.992 30 I CA -0.904 60.457 61.300 0.102 0.000 1.162 30 I CB 1.932 39.985 38.000 0.088 0.000 1.332 30 I HN 0.333 nan 8.210 nan 0.000 0.458 31 V N 4.380 124.381 119.914 0.146 0.000 2.577 31 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 31 V C -0.381 175.822 176.094 0.183 0.000 1.042 31 V CA -0.426 61.951 62.300 0.129 0.000 0.872 31 V CB 2.169 34.064 31.823 0.120 0.000 0.998 31 V HN 0.858 nan 8.190 nan 0.000 0.423 32 T N 5.475 120.114 114.554 0.142 0.000 2.991 32 T HA 0.603 4.953 4.350 -0.000 0.000 0.303 32 T C -0.589 174.183 174.700 0.121 0.000 1.015 32 T CA -0.280 61.920 62.100 0.167 0.000 1.007 32 T CB 1.429 70.375 68.868 0.131 0.000 1.034 32 T HN 0.410 nan 8.240 nan 0.000 0.446 33 I N 3.879 124.519 120.570 0.116 0.000 2.312 33 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 33 I C 0.828 176.988 176.117 0.070 0.000 1.008 33 I CA -0.619 60.713 61.300 0.052 0.000 1.226 33 I CB 1.249 39.269 38.000 0.033 0.000 1.371 33 I HN 0.679 nan 8.210 nan 0.000 0.468 34 T N 0.494 115.072 114.554 0.039 0.000 2.940 34 T HA 0.331 4.681 4.350 -0.000 0.000 0.288 34 T C -0.527 174.163 174.700 -0.017 0.000 1.033 34 T CA -0.887 61.242 62.100 0.049 0.000 1.033 34 T CB 2.275 71.228 68.868 0.141 0.000 1.079 34 T HN 0.376 nan 8.240 nan 0.000 0.496 35 D N 0.841 121.235 120.400 -0.009 0.000 2.347 35 D HA 0.218 4.858 4.640 -0.000 0.000 0.235 35 D C 0.332 176.616 176.300 -0.027 0.000 1.149 35 D CA -0.334 53.650 54.000 -0.027 0.000 0.850 35 D CB 0.035 40.820 40.800 -0.025 0.000 1.061 35 D HN 0.673 nan 8.370 nan 0.000 0.487 36 R N 2.908 123.378 120.500 -0.051 0.000 3.333 36 R HA -0.225 4.115 4.340 -0.000 0.000 0.256 36 R C -0.301 175.982 176.300 -0.028 0.000 1.010 36 R CA 0.612 56.684 56.100 -0.047 0.000 0.680 36 R CB -1.461 28.823 30.300 -0.028 0.000 1.102 36 R HN 0.759 nan 8.270 nan 0.000 0.440 37 Q N -1.246 118.529 119.800 -0.043 0.000 3.195 37 Q HA -0.097 4.243 4.340 -0.000 0.000 0.038 37 Q C -0.112 175.962 176.000 0.123 0.000 1.688 37 Q CA 1.381 57.230 55.803 0.077 0.000 0.257 37 Q CB -0.381 28.424 28.738 0.112 0.000 0.583 37 Q HN 1.147 nan 8.270 nan 0.000 0.322 38 G N 3.228 112.173 108.800 0.242 0.000 2.722 38 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 38 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 38 G C -0.708 174.233 174.900 0.068 0.000 1.282 38 G CA 0.048 45.218 45.100 0.117 0.000 0.817 38 G HN 1.571 nan 8.290 nan 0.000 0.605 39 N N -2.089 116.633 118.700 0.037 0.000 2.411 39 N HA 0.180 4.920 4.740 -0.000 0.000 0.286 39 N C 0.558 176.090 175.510 0.038 0.000 1.382 39 N CA 1.518 54.581 53.050 0.021 0.000 0.630 39 N CB -1.069 37.422 38.487 0.007 0.000 0.904 39 N HN 2.219 nan 8.380 nan 0.000 0.516 40 A N 1.476 124.320 122.820 0.040 0.000 2.555 40 A HA 0.346 4.666 4.320 -0.000 0.000 0.233 40 A C 1.303 178.929 177.584 0.069 0.000 1.060 40 A CA 0.539 52.615 52.037 0.064 0.000 0.759 40 A CB 0.251 19.277 19.000 0.043 0.000 0.995 40 A HN 0.611 nan 8.150 nan 0.000 0.506 41 L N 0.992 122.275 121.223 0.099 0.000 2.688 41 L HA 0.444 4.784 4.340 -0.000 0.000 0.216 41 L C 1.077 178.021 176.870 0.123 0.000 1.036 41 L CA 0.512 55.397 54.840 0.075 0.000 0.906 41 L CB 0.075 42.159 42.059 0.042 0.000 1.501 41 L HN 0.842 nan 8.230 nan 0.000 0.489 42 G N -0.955 107.950 108.800 0.174 0.000 2.660 42 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 42 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 42 G C -2.464 172.610 174.900 0.290 0.000 1.432 42 G CA -0.332 44.869 45.100 0.169 0.000 0.807 42 G HN 0.104 nan 8.290 nan 0.000 0.485 43 W N -1.155 120.162 121.300 0.028 0.000 2.982 43 W HA 0.804 5.464 4.660 -0.000 0.000 0.344 43 W C -0.972 175.562 176.519 0.025 0.000 1.215 43 W CA -0.910 56.450 57.345 0.026 0.000 1.182 43 W CB 0.931 30.408 29.460 0.027 0.000 1.437 43 W HN 1.700 nan 8.180 nan 0.000 0.570 44 A N 0.727 123.709 122.820 0.271 0.000 2.540 44 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 44 A C -1.394 176.338 177.584 0.248 0.000 1.083 44 A CA -0.026 52.039 52.037 0.046 0.000 0.650 44 A CB 1.280 20.273 19.000 -0.012 0.000 1.292 44 A HN 1.160 nan 8.150 nan 0.000 0.435 45 T N -1.677 112.970 114.554 0.155 0.000 2.802 45 T HA 0.594 4.944 4.350 -0.000 0.000 0.311 45 T C 0.954 175.721 174.700 0.111 0.000 1.405 45 T CA 0.774 62.979 62.100 0.174 0.000 1.016 45 T CB 1.217 70.247 68.868 0.270 0.000 1.352 45 T HN 2.107 nan 8.240 nan 0.000 0.498 46 A N 1.301 124.168 122.820 0.077 0.000 1.933 46 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 46 A C 2.245 179.928 177.584 0.166 0.000 1.175 46 A CA 2.363 54.426 52.037 0.043 0.000 0.628 46 A CB -1.328 17.627 19.000 -0.074 0.000 0.814 46 A HN 1.140 nan 8.150 nan 0.000 0.444 47 G N -1.066 107.833 108.800 0.165 0.000 2.484 47 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 47 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 47 G C 1.334 176.342 174.900 0.180 0.000 1.130 47 G CA 1.134 46.353 45.100 0.199 0.000 0.784 47 G HN 0.680 nan 8.290 nan 0.000 0.543 48 G N 0.332 109.219 108.800 0.146 0.000 2.492 48 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 48 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 48 G C 1.946 176.899 174.900 0.089 0.000 1.147 48 G CA 1.041 46.191 45.100 0.082 0.000 0.809 48 G HN 0.357 nan 8.290 nan 0.000 0.533 49 S N -0.009 115.787 115.700 0.161 0.000 2.399 49 S HA 0.227 4.697 4.470 -0.000 0.000 0.231 49 S C 1.387 176.121 174.600 0.224 0.000 1.022 49 S CA 1.187 59.518 58.200 0.218 0.000 0.983 49 S CB -0.144 63.247 63.200 0.318 0.000 0.803 49 S HN 1.344 nan 8.310 nan 0.000 0.480 50 G N 0.509 109.466 108.800 0.262 0.000 2.766 50 G HA2 0.015 3.975 3.960 -0.000 0.000 0.208 50 G HA3 0.015 3.975 3.960 -0.000 0.000 0.208 50 G C -0.660 174.145 174.900 -0.157 0.000 0.991 50 G CA -0.969 44.142 45.100 0.019 0.000 1.212 50 G HN 0.259 nan 8.290 nan 0.000 0.617 51 F N 0.069 120.049 119.950 0.051 0.000 2.626 51 F HA 0.654 5.180 4.527 -0.000 0.000 0.311 51 F C 1.122 176.952 175.800 0.051 0.000 1.088 51 F CA -1.328 56.707 58.000 0.058 0.000 0.949 51 F CB 1.385 40.429 39.000 0.074 0.000 1.322 51 F HN 0.268 nan 8.300 nan 0.000 0.461 52 R N 0.189 120.834 120.500 0.242 0.000 2.973 52 R HA 0.082 4.422 4.340 -0.000 0.000 0.277 52 R C 1.174 177.552 176.300 0.130 0.000 1.000 52 R CA 0.564 56.750 56.100 0.143 0.000 1.175 52 R CB -0.209 30.163 30.300 0.120 0.000 1.113 52 R HN 0.956 nan 8.270 nan 0.000 0.495 53 G N -0.498 108.357 108.800 0.091 0.000 2.744 53 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 53 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 53 G C 0.187 175.133 174.900 0.077 0.000 1.143 53 G CA 0.158 45.305 45.100 0.079 0.000 0.788 53 G HN 0.435 nan 8.290 nan 0.000 0.534 54 S N -0.721 115.030 115.700 0.084 0.000 2.617 54 S HA 0.429 4.899 4.470 -0.000 0.000 0.237 54 S C 0.516 175.175 174.600 0.098 0.000 1.142 54 S CA -0.620 57.628 58.200 0.080 0.000 1.167 54 S CB 0.738 63.977 63.200 0.065 0.000 1.068 54 S HN 0.389 nan 8.310 nan 0.000 0.470 55 R N 1.621 122.194 120.500 0.122 0.000 2.424 55 R HA 0.063 4.403 4.340 -0.000 0.000 0.300 55 R C -0.096 176.287 176.300 0.137 0.000 0.730 55 R CA 0.075 56.262 56.100 0.144 0.000 0.969 55 R CB 0.136 30.575 30.300 0.233 0.000 1.669 55 R HN 0.232 nan 8.270 nan 0.000 0.500 56 K N 0.059 120.534 120.400 0.124 0.000 3.277 56 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 56 K C -0.074 176.549 176.600 0.039 0.000 1.182 56 K CA 0.094 56.449 56.287 0.113 0.000 1.219 56 K CB 0.821 33.394 32.500 0.122 0.000 1.373 56 K HN -0.061 nan 8.250 nan 0.000 0.392 57 S N -0.393 115.286 115.700 -0.036 0.000 4.074 57 S HA -0.044 4.426 4.470 -0.000 0.000 0.220 57 S C -0.041 174.480 174.600 -0.131 0.000 1.164 57 S CA 0.178 58.346 58.200 -0.052 0.000 1.020 57 S CB 0.090 63.290 63.200 0.001 0.000 1.299 57 S HN 0.719 nan 8.310 nan 0.000 0.509 58 T N 2.878 117.344 114.554 -0.147 0.000 2.785 58 T HA -0.052 4.298 4.350 -0.000 0.000 0.339 58 T C -1.996 172.628 174.700 -0.127 0.000 1.047 58 T CA 0.089 62.118 62.100 -0.118 0.000 1.135 58 T CB -0.565 68.240 68.868 -0.104 0.000 1.085 58 T HN 0.014 nan 8.240 nan 0.000 0.510 59 P HA -0.033 nan 4.420 nan 0.000 0.215 59 P C 1.368 178.626 177.300 -0.071 0.000 1.153 59 P CA 0.891 63.965 63.100 -0.044 0.000 0.853 59 P CB -0.160 31.552 31.700 0.021 0.000 0.788 60 F N 0.661 120.536 119.950 -0.125 0.000 2.043 60 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 60 F C 2.352 178.030 175.800 -0.204 0.000 1.121 60 F CA 1.955 59.895 58.000 -0.100 0.000 1.199 60 F CB -0.861 38.128 39.000 -0.019 0.000 0.968 60 F HN -0.139 nan 8.300 nan 0.000 0.478 61 A N -0.147 122.348 122.820 -0.542 0.000 1.986 61 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 61 A C 2.253 179.617 177.584 -0.365 0.000 1.171 61 A CA 1.815 53.328 52.037 -0.873 0.000 0.640 61 A CB -1.449 16.697 19.000 -1.424 0.000 0.811 61 A HN 0.498 nan 8.150 nan 0.000 0.451 62 A N -0.787 121.872 122.820 -0.270 0.000 1.968 62 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 62 A C 2.057 179.557 177.584 -0.140 0.000 1.169 62 A CA 1.464 53.403 52.037 -0.163 0.000 0.638 62 A CB -0.460 18.461 19.000 -0.131 0.000 0.812 62 A HN 0.656 nan 8.150 nan 0.000 0.446 63 Q N -0.135 119.547 119.800 -0.197 0.000 1.985 63 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 63 Q C 2.039 177.963 176.000 -0.126 0.000 0.996 63 Q CA 2.196 57.887 55.803 -0.186 0.000 0.851 63 Q CB -0.666 27.877 28.738 -0.326 0.000 0.921 63 Q HN 0.477 nan 8.270 nan 0.000 0.418 64 V N 0.844 120.682 119.914 -0.126 0.000 2.439 64 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 64 V C 2.062 178.156 176.094 0.000 0.000 1.074 64 V CA 1.913 64.198 62.300 -0.025 0.000 1.076 64 V CB -1.197 30.681 31.823 0.092 0.000 0.664 64 V HN 0.453 nan 8.190 nan 0.000 0.461 65 A N -0.250 122.556 122.820 -0.022 0.000 1.924 65 A HA 0.342 4.662 4.320 -0.000 0.000 0.211 65 A C 2.378 179.968 177.584 0.009 0.000 1.198 65 A CA 1.105 53.144 52.037 0.004 0.000 0.657 65 A CB -0.673 18.321 19.000 -0.010 0.000 0.852 65 A HN 0.541 nan 8.150 nan 0.000 0.454 66 A N 0.986 123.803 122.820 -0.006 0.000 2.032 66 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 66 A C 1.883 179.488 177.584 0.034 0.000 1.165 66 A CA 1.870 53.914 52.037 0.011 0.000 0.645 66 A CB -0.521 18.479 19.000 -0.001 0.000 0.807 66 A HN 0.783 nan 8.150 nan 0.000 0.453 67 E N -1.300 118.917 120.200 0.028 0.000 2.251 67 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 67 E C 2.131 178.750 176.600 0.032 0.000 0.964 67 E CA 0.186 56.614 56.400 0.046 0.000 0.868 67 E CB -0.312 29.404 29.700 0.026 0.000 0.828 67 E HN 0.501 nan 8.360 nan 0.000 0.481 68 R N 0.855 121.366 120.500 0.018 0.000 2.080 68 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 68 R C 2.391 178.687 176.300 -0.007 0.000 1.137 68 R CA 1.884 57.987 56.100 0.005 0.000 0.943 68 R CB -0.677 29.626 30.300 0.004 0.000 0.846 68 R HN 0.314 nan 8.270 nan 0.000 0.431 69 C N 0.020 119.320 119.300 -0.000 0.000 2.413 69 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 69 C C 2.830 177.817 174.990 -0.005 0.000 1.265 69 C CA 0.968 59.986 59.018 -0.001 0.000 1.752 69 C CB -1.029 26.731 27.740 0.032 0.000 1.998 69 C HN 0.682 nan 8.230 nan 0.000 0.489 70 A N 0.372 123.191 122.820 -0.001 0.000 1.902 70 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 70 A C 1.803 179.386 177.584 -0.002 0.000 1.181 70 A CA 2.081 54.107 52.037 -0.017 0.000 0.623 70 A CB -0.664 18.364 19.000 0.047 0.000 0.818 70 A HN 0.649 nan 8.150 nan 0.000 0.443 71 D N 0.252 120.660 120.400 0.014 0.000 2.263 71 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 71 D C 1.631 177.911 176.300 -0.033 0.000 0.971 71 D CA 1.386 55.387 54.000 0.001 0.000 0.867 71 D CB -0.214 40.585 40.800 -0.000 0.000 0.929 71 D HN 0.482 nan 8.370 nan 0.000 0.492 72 A N 0.061 122.860 122.820 -0.035 0.000 2.348 72 A HA 0.261 4.581 4.320 -0.000 0.000 0.224 72 A C 1.566 179.124 177.584 -0.043 0.000 1.227 72 A CA 0.186 52.199 52.037 -0.040 0.000 0.885 72 A CB 0.337 19.316 19.000 -0.035 0.000 0.933 72 A HN 0.181 nan 8.150 nan 0.000 0.506 73 V N -5.047 114.817 119.914 -0.083 0.000 3.432 73 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 73 V C 1.449 177.318 176.094 -0.374 0.000 1.591 73 V CA 0.645 62.877 62.300 -0.115 0.000 1.069 73 V CB -0.251 31.635 31.823 0.105 0.000 0.892 73 V HN 0.100 nan 8.190 nan 0.000 0.436 74 K N 3.285 123.541 120.400 -0.240 0.000 2.173 74 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 74 K C 1.901 178.331 176.600 -0.284 0.000 1.046 74 K CA 2.549 58.725 56.287 -0.185 0.000 0.929 74 K CB -0.561 31.898 32.500 -0.068 0.000 0.720 74 K HN 0.885 nan 8.250 nan 0.000 0.453 75 E N -1.449 118.467 120.200 -0.472 0.000 2.396 75 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 75 E C 1.380 177.679 176.600 -0.501 0.000 1.023 75 E CA 1.206 57.330 56.400 -0.460 0.000 0.857 75 E CB -0.469 28.947 29.700 -0.474 0.000 0.775 75 E HN 0.562 nan 8.360 nan 0.000 0.525 76 Y N 1.377 121.673 120.300 -0.006 0.000 2.269 76 Y HA 0.197 4.747 4.550 -0.000 0.000 0.294 76 Y C 1.304 177.200 175.900 -0.006 0.000 1.120 76 Y CA 0.225 58.319 58.100 -0.009 0.000 1.159 76 Y CB 0.370 38.819 38.460 -0.018 0.000 1.024 76 Y HN 0.167 nan 8.280 nan 0.000 0.532 77 G N 1.225 110.038 108.800 0.022 0.000 3.363 77 G HA2 0.071 4.031 3.960 -0.000 0.000 0.685 77 G HA3 0.071 4.031 3.960 -0.000 0.000 0.685 77 G C -1.097 173.825 174.900 0.036 0.000 1.199 77 G CA -0.487 44.628 45.100 0.025 0.000 0.946 77 G HN 0.373 nan 8.290 nan 0.000 0.558 78 I N -0.358 120.243 120.570 0.051 0.000 2.827 78 I HA 0.913 5.083 4.170 -0.000 0.000 0.298 78 I C 0.187 176.437 176.117 0.222 0.000 1.235 78 I CA -1.228 60.096 61.300 0.041 0.000 1.021 78 I CB 2.510 40.400 38.000 -0.183 0.000 1.259 78 I HN 0.609 nan 8.210 nan 0.000 0.427 79 K N 1.320 121.863 120.400 0.238 0.000 2.564 79 K HA 0.272 4.592 4.320 -0.000 0.000 0.177 79 K C -1.132 175.603 176.600 0.226 0.000 1.518 79 K CA -0.215 56.255 56.287 0.306 0.000 1.076 79 K CB -0.095 32.491 32.500 0.143 0.000 1.335 79 K HN 0.770 nan 8.250 nan 0.000 0.571 80 N N 1.357 120.148 118.700 0.150 0.000 2.324 80 N HA 0.552 5.292 4.740 -0.000 0.000 0.285 80 N C -1.273 174.253 175.510 0.027 0.000 1.076 80 N CA -0.513 52.591 53.050 0.090 0.000 0.864 80 N CB 2.424 40.939 38.487 0.046 0.000 1.632 80 N HN -0.005 nan 8.380 nan 0.000 0.478 81 L N 0.701 121.936 121.223 0.019 0.000 2.505 81 L HA 0.360 4.700 4.340 -0.000 0.000 0.259 81 L C -1.022 175.834 176.870 -0.024 0.000 0.952 81 L CA -0.697 54.118 54.840 -0.042 0.000 0.840 81 L CB 2.698 44.700 42.059 -0.094 0.000 1.358 81 L HN 0.312 nan 8.230 nan 0.000 0.409 82 E N 2.877 123.047 120.200 -0.050 0.000 2.346 82 E HA 0.238 4.588 4.350 -0.000 0.000 0.239 82 E C -0.500 176.059 176.600 -0.068 0.000 0.943 82 E CA -0.430 55.943 56.400 -0.044 0.000 0.751 82 E CB 1.926 31.605 29.700 -0.035 0.000 1.241 82 E HN 0.412 nan 8.360 nan 0.000 0.423 83 V N 0.296 120.177 119.914 -0.055 0.000 2.617 83 V HA 0.188 4.308 4.120 -0.000 0.000 0.304 83 V C 0.350 176.409 176.094 -0.059 0.000 1.040 83 V CA 0.007 62.271 62.300 -0.061 0.000 1.149 83 V CB 0.240 32.042 31.823 -0.036 0.000 0.914 83 V HN 0.411 nan 8.190 nan 0.000 0.487 84 M N 6.722 126.281 119.600 -0.068 0.000 2.182 84 M HA 0.313 4.793 4.480 -0.000 0.000 0.285 84 M C -0.393 175.897 176.300 -0.017 0.000 0.956 84 M CA -0.635 54.651 55.300 -0.023 0.000 0.878 84 M CB 0.907 33.523 32.600 0.025 0.000 1.373 84 M HN 0.873 nan 8.290 nan 0.000 0.393 85 V N 1.792 121.679 119.914 -0.045 0.000 2.540 85 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 85 V C 0.034 176.055 176.094 -0.121 0.000 1.024 85 V CA 0.076 62.325 62.300 -0.086 0.000 1.105 85 V CB -0.239 31.536 31.823 -0.081 0.000 0.938 85 V HN 0.751 nan 8.190 nan 0.000 0.482 86 K N 4.456 124.705 120.400 -0.251 0.000 2.668 86 K HA 0.666 4.986 4.320 -0.000 0.000 0.246 86 K C 0.068 176.185 176.600 -0.806 0.000 0.976 86 K CA -0.082 55.999 56.287 -0.344 0.000 0.902 86 K CB 1.648 34.020 32.500 -0.214 0.000 1.172 86 K HN 1.642 nan 8.250 nan 0.000 0.452 87 G N 4.017 112.593 108.800 -0.374 0.000 2.764 87 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 87 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 87 G C -2.778 172.030 174.900 -0.154 0.000 1.258 87 G CA -1.169 43.828 45.100 -0.173 0.000 0.846 87 G HN 0.342 nan 8.290 nan 0.000 0.596 88 P HA 0.545 nan 4.420 nan 0.000 0.272 88 P C 0.861 177.990 177.300 -0.285 0.000 1.240 88 P CA 1.368 64.453 63.100 -0.023 0.000 0.791 88 P CB 1.142 32.956 31.700 0.190 0.000 0.978 89 G N 0.200 108.582 108.800 -0.697 0.000 2.497 89 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 89 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 89 G C -3.297 171.150 174.900 -0.755 0.000 1.288 89 G CA -1.086 42.990 45.100 -1.707 0.000 0.899 89 G HN 0.382 nan 8.290 nan 0.000 0.608 90 P HA 0.276 nan 4.420 nan 0.000 0.261 90 P C 1.029 178.211 177.300 -0.198 0.000 1.158 90 P CA 2.627 65.555 63.100 -0.286 0.000 0.758 90 P CB 0.364 31.947 31.700 -0.195 0.000 0.763 91 G N 2.569 111.284 108.800 -0.143 0.000 2.145 91 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.145 91 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.145 91 G C 0.230 175.066 174.900 -0.106 0.000 1.017 91 G CA -0.571 44.467 45.100 -0.104 0.000 0.682 91 G HN 0.567 nan 8.290 nan 0.000 0.504 92 R N -0.207 120.226 120.500 -0.112 0.000 2.533 92 R HA 0.389 4.729 4.340 -0.000 0.000 0.268 92 R C 0.224 176.483 176.300 -0.069 0.000 1.303 92 R CA 0.300 56.345 56.100 -0.092 0.000 1.429 92 R CB 0.598 30.830 30.300 -0.114 0.000 1.361 92 R HN 0.439 nan 8.270 nan 0.000 0.745 93 E N -1.028 119.137 120.200 -0.057 0.000 3.377 93 E HA 0.082 4.432 4.350 -0.000 0.000 0.249 93 E C 0.519 177.095 176.600 -0.040 0.000 1.185 93 E CA 0.007 56.383 56.400 -0.040 0.000 1.577 93 E CB -0.259 29.421 29.700 -0.034 0.000 2.625 93 E HN 0.033 nan 8.360 nan 0.000 0.885 94 S N 0.424 116.093 115.700 -0.051 0.000 2.407 94 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 94 S C 1.679 176.238 174.600 -0.068 0.000 1.036 94 S CA 2.071 60.229 58.200 -0.070 0.000 1.013 94 S CB -0.315 62.823 63.200 -0.102 0.000 0.820 94 S HN 0.386 nan 8.310 nan 0.000 0.476 95 T N 2.007 116.527 114.554 -0.057 0.000 2.770 95 T HA 0.140 4.490 4.350 -0.000 0.000 0.258 95 T C 1.730 176.420 174.700 -0.016 0.000 1.039 95 T CA 0.855 62.932 62.100 -0.039 0.000 1.143 95 T CB -0.291 68.553 68.868 -0.039 0.000 0.866 95 T HN 0.298 nan 8.240 nan 0.000 0.428 96 I N 2.257 122.816 120.570 -0.019 0.000 2.064 96 I HA -0.361 3.809 4.170 -0.000 0.000 0.234 96 I C 2.859 178.977 176.117 0.001 0.000 1.019 96 I CA 1.999 63.296 61.300 -0.006 0.000 1.301 96 I CB -0.625 37.367 38.000 -0.014 0.000 1.017 96 I HN 0.297 nan 8.210 nan 0.000 0.392 97 R N 1.966 122.458 120.500 -0.012 0.000 2.119 97 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 97 R C 2.295 178.580 176.300 -0.025 0.000 1.146 97 R CA 1.801 57.890 56.100 -0.018 0.000 0.962 97 R CB -1.177 29.109 30.300 -0.022 0.000 0.863 97 R HN 0.421 nan 8.270 nan 0.000 0.442 98 A N 2.104 124.909 122.820 -0.025 0.000 1.883 98 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 98 A C 2.448 180.012 177.584 -0.033 0.000 1.186 98 A CA 1.485 53.502 52.037 -0.033 0.000 0.624 98 A CB -0.536 18.450 19.000 -0.024 0.000 0.822 98 A HN 0.294 nan 8.150 nan 0.000 0.444 99 L N -0.708 120.537 121.223 0.036 0.000 1.976 99 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 99 L C 2.389 179.290 176.870 0.052 0.000 1.071 99 L CA 1.900 56.834 54.840 0.156 0.000 0.746 99 L CB -1.023 41.187 42.059 0.251 0.000 0.890 99 L HN 0.433 nan 8.230 nan 0.000 0.432 100 N N 0.703 119.419 118.700 0.028 0.000 2.021 100 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 100 N C 1.418 176.863 175.510 -0.108 0.000 1.041 100 N CA 1.603 54.645 53.050 -0.014 0.000 0.862 100 N CB -0.378 38.100 38.487 -0.014 0.000 1.048 100 N HN 0.353 nan 8.380 nan 0.000 0.427 101 A N -0.636 122.115 122.820 -0.114 0.000 2.223 101 A HA 0.463 4.783 4.320 -0.000 0.000 0.222 101 A C 0.984 178.424 177.584 -0.239 0.000 1.317 101 A CA 0.672 52.623 52.037 -0.144 0.000 0.985 101 A CB -0.552 18.392 19.000 -0.093 0.000 0.858 101 A HN 0.367 nan 8.150 nan 0.000 0.496 102 A N -1.936 120.613 122.820 -0.452 0.000 2.605 102 A HA 0.506 4.826 4.320 -0.000 0.000 0.292 102 A C 1.327 178.183 177.584 -1.214 0.000 1.055 102 A CA 0.696 52.280 52.037 -0.756 0.000 0.969 102 A CB -0.526 17.991 19.000 -0.803 0.000 1.236 102 A HN 1.792 nan 8.150 nan 0.000 0.534 103 G N -0.860 107.545 108.800 -0.658 0.000 2.179 103 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 103 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 103 G C -0.227 174.526 174.900 -0.245 0.000 0.977 103 G CA 0.309 45.172 45.100 -0.395 0.000 0.641 103 G HN 0.460 nan 8.290 nan 0.000 0.533 104 F N 1.225 121.166 119.950 -0.015 0.000 2.411 104 F HA 0.556 5.083 4.527 0.000 0.000 0.355 104 F C 0.985 176.776 175.800 -0.015 0.000 1.117 104 F CA -1.810 56.181 58.000 -0.015 0.000 1.139 104 F CB 1.082 40.072 39.000 -0.016 0.000 1.120 104 F HN 0.037 nan 8.300 nan 0.000 0.493 105 R N 5.348 125.954 120.500 0.177 0.000 2.205 105 R HA 0.515 4.855 4.340 -0.000 0.000 0.342 105 R C -1.378 174.968 176.300 0.076 0.000 1.058 105 R CA -0.180 55.971 56.100 0.086 0.000 0.904 105 R CB -0.072 30.264 30.300 0.060 0.000 1.089 105 R HN 0.752 nan 8.270 nan 0.000 0.471 106 I N 4.650 125.255 120.570 0.058 0.000 2.420 106 I HA 0.139 4.309 4.170 -0.000 0.000 0.282 106 I C 1.048 177.179 176.117 0.022 0.000 1.019 106 I CA -0.350 60.974 61.300 0.041 0.000 1.130 106 I CB 2.315 40.344 38.000 0.049 0.000 1.262 106 I HN 0.604 nan 8.210 nan 0.000 0.454 107 T N 0.615 115.177 114.554 0.014 0.000 3.037 107 T HA 0.289 4.639 4.350 -0.000 0.000 0.251 107 T C 0.459 175.161 174.700 0.004 0.000 1.079 107 T CA 0.075 62.181 62.100 0.009 0.000 1.067 107 T CB -0.238 68.635 68.868 0.008 0.000 0.948 107 T HN 0.527 nan 8.240 nan 0.000 0.496 108 N N 0.155 118.856 118.700 0.002 0.000 2.308 108 N HA 0.593 5.333 4.740 -0.000 0.000 0.283 108 N C -1.821 173.686 175.510 -0.005 0.000 1.105 108 N CA -0.767 52.282 53.050 -0.002 0.000 0.840 108 N CB 2.409 40.895 38.487 -0.003 0.000 1.633 108 N HN 0.095 nan 8.380 nan 0.000 0.476 109 I N 1.424 121.991 120.570 -0.006 0.000 2.466 109 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 109 I C -0.278 175.833 176.117 -0.009 0.000 1.033 109 I CA -0.711 60.583 61.300 -0.010 0.000 1.123 109 I CB 1.331 39.325 38.000 -0.010 0.000 1.237 109 I HN 0.553 nan 8.210 nan 0.000 0.460 110 T N 0.307 114.855 114.554 -0.010 0.000 2.743 110 T HA 0.206 4.556 4.350 -0.000 0.000 0.293 110 T C -0.202 174.492 174.700 -0.010 0.000 0.945 110 T CA -0.723 61.373 62.100 -0.006 0.000 1.030 110 T CB 1.425 70.292 68.868 -0.002 0.000 0.912 110 T HN 0.393 nan 8.240 nan 0.000 0.483 111 D N 3.086 123.480 120.400 -0.010 0.000 2.412 111 D HA 0.220 4.860 4.640 -0.000 0.000 0.257 111 D C 0.088 176.385 176.300 -0.005 0.000 1.217 111 D CA -0.223 53.769 54.000 -0.014 0.000 0.897 111 D CB 0.360 41.153 40.800 -0.012 0.000 1.132 111 D HN 0.583 nan 8.370 nan 0.000 0.493 112 V N 1.891 121.800 119.914 -0.008 0.000 2.326 112 V HA 0.633 4.753 4.120 -0.000 0.000 0.281 112 V C -0.208 175.886 176.094 -0.001 0.000 1.015 112 V CA -0.623 61.681 62.300 0.006 0.000 0.823 112 V CB 1.302 33.139 31.823 0.024 0.000 1.009 112 V HN 0.470 nan 8.190 nan 0.000 0.436 113 T N 6.926 121.485 114.554 0.009 0.000 3.031 113 T HA 0.591 4.941 4.350 -0.000 0.000 0.305 113 T C -2.896 171.819 174.700 0.025 0.000 0.985 113 T CA -0.524 61.589 62.100 0.021 0.000 1.008 113 T CB 2.224 71.105 68.868 0.022 0.000 1.005 113 T HN 0.732 nan 8.240 nan 0.000 0.444 114 P HA 0.644 nan 4.420 nan 0.000 0.295 114 P C -0.915 176.388 177.300 0.006 0.000 1.397 114 P CA -0.547 62.557 63.100 0.006 0.000 0.903 114 P CB 0.438 32.136 31.700 -0.003 0.000 1.028 115 I N 2.090 122.663 120.570 0.006 0.000 3.174 115 I HA 0.774 4.944 4.170 -0.000 0.000 0.313 115 I C -2.508 173.615 176.117 0.010 0.000 1.155 115 I CA -2.391 58.919 61.300 0.017 0.000 0.977 115 I CB 2.197 40.219 38.000 0.038 0.000 1.248 115 I HN 0.136 nan 8.210 nan 0.000 0.453 116 P HA 0.512 nan 4.420 nan 0.000 0.291 116 P C -0.884 176.513 177.300 0.162 0.000 1.304 116 P CA -0.462 62.643 63.100 0.007 0.000 0.929 116 P CB 1.830 33.535 31.700 0.009 0.000 1.317 117 H N -0.703 118.370 119.070 0.005 0.000 2.549 117 H HA 0.274 4.830 4.556 -0.000 0.000 0.279 117 H C -0.432 174.898 175.328 0.003 0.000 1.018 117 H CA -0.353 55.697 56.048 0.004 0.000 1.175 117 H CB -0.269 29.494 29.762 0.003 0.000 1.485 117 H HN 0.365 nan 8.280 nan 0.000 0.543 118 N N -0.749 118.012 118.700 0.102 0.000 4.180 118 N HA -0.063 4.677 4.740 -0.000 0.000 0.257 118 N C 0.741 176.271 175.510 0.034 0.000 2.147 118 N CA 0.614 53.698 53.050 0.056 0.000 2.625 118 N CB -0.949 37.569 38.487 0.052 0.000 0.493 118 N HN 0.460 nan 8.380 nan 0.000 0.530 119 G N -1.001 107.808 108.800 0.015 0.000 2.759 119 G HA2 0.408 4.368 3.960 -0.000 0.000 0.208 119 G HA3 0.408 4.368 3.960 -0.000 0.000 0.208 119 G C 0.285 175.186 174.900 0.003 0.000 1.076 119 G CA 0.623 45.726 45.100 0.004 0.000 0.789 119 G HN 0.653 nan 8.290 nan 0.000 0.546 120 C N -1.209 118.094 119.300 0.004 0.000 3.321 120 C HA 0.619 5.079 4.460 -0.000 0.000 0.329 120 C C -0.365 174.627 174.990 0.003 0.000 1.394 120 C CA -1.291 57.728 59.018 0.001 0.000 1.291 120 C CB 1.815 29.553 27.740 -0.003 0.000 1.606 120 C HN 0.369 nan 8.230 nan 0.000 0.463 121 R N 1.396 121.896 120.500 0.001 0.000 2.196 121 R HA 0.494 4.834 4.340 -0.000 0.000 0.340 121 R C -2.261 174.039 176.300 0.001 0.000 1.043 121 R CA -0.492 55.609 56.100 0.002 0.000 0.883 121 R CB 0.349 30.649 30.300 0.000 0.000 1.078 121 R HN 0.508 nan 8.270 nan 0.000 0.462 122 P HA 0.184 nan 4.420 nan 0.000 0.273 122 P C -2.402 174.897 177.300 -0.001 0.000 1.250 122 P CA -0.986 62.115 63.100 0.001 0.000 0.793 122 P CB 0.225 31.927 31.700 0.003 0.000 1.011 123 P HA 0.264 nan 4.420 nan 0.000 0.345 123 P C -0.312 176.985 177.300 -0.004 0.000 1.344 123 P CA 0.201 63.299 63.100 -0.004 0.000 0.803 123 P CB 0.955 32.652 31.700 -0.005 0.000 1.876 124 K N -1.383 119.014 120.400 -0.005 0.000 2.089 124 K HA 0.493 4.813 4.320 -0.000 0.000 0.312 124 K C -0.325 176.271 176.600 -0.008 0.000 0.959 124 K CA -0.323 55.961 56.287 -0.006 0.000 0.693 124 K CB -0.112 32.385 32.500 -0.005 0.000 3.498 124 K HN 0.434 nan 8.250 nan 0.000 1.230 125 K N 0.366 120.761 120.400 -0.007 0.000 10.727 125 K HA -0.025 4.295 4.320 -0.000 0.000 1.186 125 K C -1.167 175.428 176.600 -0.008 0.000 0.923 125 K CA -0.463 55.820 56.287 -0.008 0.000 0.690 125 K CB -0.264 32.231 32.500 -0.009 0.000 1.300 125 K HN 0.454 nan 8.250 nan 0.000 0.466 126 R N 0.893 121.388 120.500 -0.008 0.000 2.465 126 R HA -0.261 4.079 4.340 -0.000 0.000 0.274 126 R C 1.285 177.581 176.300 -0.008 0.000 0.938 126 R CA 2.036 58.132 56.100 -0.007 0.000 1.035 126 R CB -0.089 30.206 30.300 -0.009 0.000 0.832 126 R HN 0.745 nan 8.270 nan 0.000 0.427 127 R N 0.238 120.734 120.500 -0.006 0.000 2.576 127 R HA 0.179 4.519 4.340 -0.000 0.000 0.237 127 R C -0.228 176.069 176.300 -0.005 0.000 0.917 127 R CA -0.053 56.044 56.100 -0.006 0.000 1.002 127 R CB 0.746 31.043 30.300 -0.005 0.000 1.428 127 R HN 0.283 nan 8.270 nan 0.000 0.603 128 V N 0.000 119.912 119.914 -0.004 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 128 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556