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 1ol0_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFS SYAXSWFRQA PGKEREIVSA DATA SEQUENCE VSGSGGSTYY ADSVRGRFTI SRDNSKNTLY LQXNSLRAED TAVYYcAREP DATA SEQUENCE RIPRPPSFDY WGQGTLVTVS S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 V N 2.574 122.409 119.914 -0.132 0.000 2.446 2 V HA 0.169 4.289 4.120 -0.001 0.000 0.276 2 V C -0.399 175.605 176.094 -0.150 0.000 1.030 2 V CA 0.446 62.603 62.300 -0.238 0.000 1.033 2 V CB 0.335 31.590 31.823 -0.945 0.000 0.993 2 V HN 0.667 nan 8.190 nan 0.000 0.477 3 Q N 5.578 125.366 119.800 -0.019 0.000 2.394 3 Q HA 0.771 5.110 4.340 -0.001 0.000 0.273 3 Q C -1.297 174.732 176.000 0.048 0.000 1.089 3 Q CA -0.791 55.018 55.803 0.010 0.000 0.812 3 Q CB 2.893 31.638 28.738 0.011 0.000 1.353 3 Q HN 0.558 nan 8.270 nan 0.000 0.438 4 L N 1.888 123.143 121.223 0.053 0.000 2.415 4 L HA 0.504 4.844 4.340 -0.001 0.000 0.268 4 L C -1.169 175.735 176.870 0.055 0.000 0.984 4 L CA -0.957 53.917 54.840 0.056 0.000 0.853 4 L CB 1.852 43.952 42.059 0.068 0.000 1.215 4 L HN 0.401 nan 8.230 nan 0.000 0.419 5 V N 2.581 122.512 119.914 0.028 0.000 2.328 5 V HA 0.258 4.378 4.120 -0.001 0.000 0.278 5 V C 0.179 176.305 176.094 0.054 0.000 1.021 5 V CA -0.522 61.801 62.300 0.039 0.000 0.838 5 V CB 1.582 33.414 31.823 0.016 0.000 0.999 5 V HN 0.693 nan 8.190 nan 0.000 0.447 6 E N 3.829 124.085 120.200 0.092 0.000 2.249 6 E HA 0.637 4.987 4.350 -0.001 0.000 0.280 6 E C -0.217 176.454 176.600 0.117 0.000 1.016 6 E CA -0.198 56.287 56.400 0.142 0.000 0.830 6 E CB 1.277 31.092 29.700 0.192 0.000 1.081 6 E HN 0.850 nan 8.360 nan 0.000 0.395 7 S N 2.314 118.090 115.700 0.128 0.000 2.607 7 S HA 0.886 5.355 4.470 -0.001 0.000 0.273 7 S C 0.171 174.813 174.600 0.069 0.000 1.148 7 S CA -0.173 58.076 58.200 0.082 0.000 0.833 7 S CB 1.586 64.821 63.200 0.058 0.000 1.130 7 S HN 1.035 nan 8.310 nan 0.000 0.470 8 G N 0.089 108.907 108.800 0.030 0.000 2.451 8 G HA2 0.432 4.391 3.960 -0.001 0.000 0.208 8 G HA3 0.432 4.391 3.960 -0.001 0.000 0.208 8 G C 0.801 175.679 174.900 -0.036 0.000 1.248 8 G CA 0.475 45.570 45.100 -0.008 0.000 0.989 8 G HN 2.825 nan 8.290 nan 0.000 0.559 9 G N -1.567 107.177 108.800 -0.092 0.000 2.553 9 G HA2 0.430 4.390 3.960 -0.001 0.000 0.242 9 G HA3 0.430 4.390 3.960 -0.001 0.000 0.242 9 G C 1.173 176.031 174.900 -0.070 0.000 1.277 9 G CA 1.582 46.614 45.100 -0.113 0.000 0.910 9 G HN 3.332 nan 8.290 nan 0.000 0.576 10 G N -2.292 106.480 108.800 -0.047 0.000 2.466 10 G HA2 0.296 4.255 3.960 -0.001 0.000 0.218 10 G HA3 0.296 4.255 3.960 -0.001 0.000 0.218 10 G C -0.520 174.364 174.900 -0.027 0.000 1.237 10 G CA 0.274 45.358 45.100 -0.027 0.000 0.954 10 G HN 1.930 nan 8.290 nan 0.000 0.580 11 L N 0.500 121.710 121.223 -0.021 0.000 2.322 11 L HA 0.903 5.243 4.340 -0.001 0.000 0.279 11 L C 0.078 176.935 176.870 -0.022 0.000 1.036 11 L CA -0.622 54.210 54.840 -0.014 0.000 0.807 11 L CB 1.092 43.147 42.059 -0.007 0.000 1.226 11 L HN 1.315 nan 8.230 nan 0.000 0.433 12 V N 4.732 124.635 119.914 -0.018 0.000 3.048 12 V HA 0.355 4.475 4.120 -0.001 0.000 0.303 12 V C -0.701 175.387 176.094 -0.010 0.000 1.214 12 V CA -0.729 61.558 62.300 -0.022 0.000 0.984 12 V CB 2.323 34.123 31.823 -0.039 0.000 1.054 12 V HN 0.902 nan 8.190 nan 0.000 0.430 13 Q N 5.484 125.278 119.800 -0.009 0.000 2.417 13 Q HA 0.441 4.780 4.340 -0.001 0.000 0.241 13 Q C -2.656 173.344 176.000 0.001 0.000 1.008 13 Q CA -1.668 54.133 55.803 -0.002 0.000 0.901 13 Q CB 0.386 29.122 28.738 -0.004 0.000 1.259 13 Q HN 0.498 nan 8.270 nan 0.000 0.489 14 P HA 0.058 nan 4.420 nan 0.000 0.266 14 P C 0.521 177.825 177.300 0.007 0.000 1.195 14 P CA 1.598 64.706 63.100 0.012 0.000 0.768 14 P CB 0.244 31.951 31.700 0.013 0.000 0.838 15 G N 1.390 110.196 108.800 0.010 0.000 2.225 15 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.254 15 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.254 15 G C 0.661 175.560 174.900 -0.003 0.000 0.988 15 G CA -0.072 45.031 45.100 0.005 0.000 0.625 15 G HN 0.895 nan 8.290 nan 0.000 0.527 16 G N -0.358 108.437 108.800 -0.008 0.000 2.616 16 G HA2 0.574 4.534 3.960 -0.001 0.000 0.268 16 G HA3 0.574 4.534 3.960 -0.001 0.000 0.268 16 G C 0.008 174.887 174.900 -0.034 0.000 1.213 16 G CA 0.761 45.848 45.100 -0.021 0.000 0.926 16 G HN 0.943 nan 8.290 nan 0.000 0.523 17 S N -1.079 114.589 115.700 -0.053 0.000 2.536 17 S HA 0.731 5.201 4.470 -0.001 0.000 0.298 17 S C -0.674 173.859 174.600 -0.111 0.000 1.083 17 S CA -0.453 57.697 58.200 -0.083 0.000 0.995 17 S CB 1.579 64.735 63.200 -0.073 0.000 1.058 17 S HN 0.447 nan 8.310 nan 0.000 0.488 18 L N 1.634 122.755 121.223 -0.169 0.000 2.466 18 L HA 0.591 4.931 4.340 -0.001 0.000 0.258 18 L C -0.624 176.104 176.870 -0.237 0.000 0.973 18 L CA -0.621 54.105 54.840 -0.189 0.000 0.826 18 L CB 2.481 44.404 42.059 -0.226 0.000 1.372 18 L HN 0.513 nan 8.230 nan 0.000 0.409 19 R N 2.483 122.872 120.500 -0.185 0.000 2.494 19 R HA 0.714 5.054 4.340 -0.001 0.000 0.305 19 R C -1.627 174.575 176.300 -0.165 0.000 0.959 19 R CA -0.569 55.426 56.100 -0.176 0.000 0.864 19 R CB 1.504 31.756 30.300 -0.080 0.000 1.159 19 R HN 0.552 nan 8.270 nan 0.000 0.446 20 L N 2.097 123.167 121.223 -0.254 0.000 2.334 20 L HA 0.528 4.867 4.340 -0.001 0.000 0.275 20 L C -0.185 176.716 176.870 0.051 0.000 1.036 20 L CA -0.667 54.056 54.840 -0.194 0.000 0.807 20 L CB 2.153 43.904 42.059 -0.513 0.000 1.231 20 L HN 0.647 nan 8.230 nan 0.000 0.438 21 S N 0.166 115.995 115.700 0.213 0.000 2.599 21 S HA 0.557 5.027 4.470 -0.001 0.000 0.287 21 S C -1.482 173.284 174.600 0.276 0.000 1.105 21 S CA -0.534 57.804 58.200 0.231 0.000 0.899 21 S CB 2.209 65.480 63.200 0.119 0.000 1.100 21 S HN 0.673 nan 8.310 nan 0.000 0.482 22 c N 2.688 121.347 118.600 0.098 0.000 2.522 22 c HA 0.775 5.344 4.570 -0.001 0.000 0.344 22 c C -0.279 173.742 174.090 -0.115 0.000 1.104 22 c CA -0.378 55.961 56.329 0.017 0.000 1.317 22 c CB -0.723 41.743 42.510 -0.074 0.000 1.896 22 c HN 0.964 nan 8.230 nan 0.000 0.443 23 A N 4.619 127.376 122.820 -0.103 0.000 2.252 23 A HA 0.787 5.107 4.320 -0.001 0.000 0.309 23 A C 0.242 177.723 177.584 -0.171 0.000 1.285 23 A CA 0.137 52.068 52.037 -0.177 0.000 0.900 23 A CB 0.495 19.423 19.000 -0.121 0.000 1.157 23 A HN 1.667 nan 8.150 nan 0.000 0.536 24 A N 2.694 125.332 122.820 -0.303 0.000 2.312 24 A HA 0.852 5.172 4.320 -0.001 0.000 0.328 24 A C 0.336 177.723 177.584 -0.328 0.000 1.158 24 A CA 0.156 52.049 52.037 -0.241 0.000 0.821 24 A CB 0.664 19.497 19.000 -0.279 0.000 1.170 24 A HN 1.976 nan 8.150 nan 0.000 0.490 25 S N -0.267 115.310 115.700 -0.206 0.000 2.596 25 S HA 0.733 5.202 4.470 -0.001 0.000 0.270 25 S C 0.338 174.889 174.600 -0.081 0.000 1.155 25 S CA 0.071 58.141 58.200 -0.216 0.000 0.827 25 S CB 1.084 64.208 63.200 -0.127 0.000 1.130 25 S HN 2.600 nan 8.310 nan 0.000 0.467 26 G N 0.065 108.819 108.800 -0.077 0.000 2.157 26 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.248 26 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.248 26 G C -0.255 174.737 174.900 0.154 0.000 0.979 26 G CA 0.551 45.671 45.100 0.033 0.000 0.650 26 G HN 1.989 nan 8.290 nan 0.000 0.529 27 F N -2.423 117.480 119.950 -0.079 0.000 2.741 27 F HA 0.723 5.249 4.527 -0.001 0.000 0.313 27 F C -0.138 175.704 175.800 0.071 0.000 1.153 27 F CA -1.058 56.919 58.000 -0.037 0.000 0.931 27 F CB 0.452 39.336 39.000 -0.193 0.000 1.335 27 F HN 0.003 nan 8.300 nan 0.000 0.460 28 T N 3.387 118.106 114.554 0.274 0.000 2.840 28 T HA 0.069 4.419 4.350 -0.001 0.000 0.276 28 T C 0.698 175.591 174.700 0.322 0.000 0.912 28 T CA 0.109 62.331 62.100 0.203 0.000 1.116 28 T CB -0.422 68.570 68.868 0.206 0.000 0.895 28 T HN 0.578 nan 8.240 nan 0.000 0.570 29 F N 3.880 123.736 119.950 -0.156 0.000 2.095 29 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 29 F C 2.507 178.411 175.800 0.173 0.000 1.104 29 F CA 2.056 59.972 58.000 -0.139 0.000 1.232 29 F CB -0.561 38.262 39.000 -0.295 0.000 0.987 29 F HN 0.568 nan 8.300 nan 0.000 0.475 30 S N -1.365 114.375 115.700 0.067 0.000 2.507 30 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 30 S C 1.863 176.443 174.600 -0.034 0.000 0.988 30 S CA 1.091 59.263 58.200 -0.046 0.000 0.944 30 S CB -0.799 62.419 63.200 0.031 0.000 0.762 30 S HN 0.327 nan 8.310 nan 0.000 0.526 31 S N 0.199 115.924 115.700 0.042 0.000 2.562 31 S HA 0.254 4.724 4.470 -0.001 0.000 0.221 31 S C -0.537 173.871 174.600 -0.321 0.000 0.975 31 S CA 0.037 58.161 58.200 -0.125 0.000 0.918 31 S CB -0.195 62.902 63.200 -0.170 0.000 0.772 31 S HN 0.662 nan 8.310 nan 0.000 0.531 32 Y N 0.586 120.860 120.300 -0.044 0.000 2.409 32 Y HA 0.660 5.210 4.550 -0.001 0.000 0.343 32 Y C 0.408 176.221 175.900 -0.145 0.000 0.973 32 Y CA -1.442 56.613 58.100 -0.076 0.000 1.064 32 Y CB 0.841 39.271 38.460 -0.050 0.000 1.207 32 Y HN 0.014 nan 8.280 nan 0.000 0.452 36 W N 0.505 121.979 121.300 0.289 0.000 2.656 36 W HA 0.798 5.457 4.660 -0.001 0.000 0.327 36 W C -1.113 175.619 176.519 0.355 0.000 1.041 36 W CA -0.492 57.092 57.345 0.399 0.000 1.229 36 W CB 1.382 31.051 29.460 0.348 0.000 1.397 36 W HN 0.583 nan 8.180 nan 0.000 0.479 37 F N 2.088 122.415 119.950 0.629 0.000 2.598 37 F HA 0.694 5.221 4.527 -0.001 0.000 0.327 37 F C 0.260 176.291 175.800 0.384 0.000 1.057 37 F CA -1.434 56.851 58.000 0.474 0.000 0.957 37 F CB 1.962 41.250 39.000 0.481 0.000 1.278 37 F HN 0.257 nan 8.300 nan 0.000 0.484 38 R N 1.344 122.047 120.500 0.339 0.000 2.740 38 R HA 0.580 4.920 4.340 -0.001 0.000 0.273 38 R C -1.853 174.513 176.300 0.110 0.000 0.998 38 R CA -1.008 55.100 56.100 0.013 0.000 0.900 38 R CB 2.322 32.253 30.300 -0.616 0.000 1.223 38 R HN 0.565 nan 8.270 nan 0.000 0.466 39 Q N 2.281 122.137 119.800 0.093 0.000 2.310 39 Q HA 0.553 4.893 4.340 -0.001 0.000 0.270 39 Q C -1.703 174.319 176.000 0.036 0.000 1.025 39 Q CA -0.437 55.425 55.803 0.098 0.000 0.772 39 Q CB 2.303 31.142 28.738 0.168 0.000 1.253 39 Q HN 0.828 nan 8.270 nan 0.000 0.450 40 A N 4.936 127.773 122.820 0.029 0.000 2.311 40 A HA 0.815 5.135 4.320 -0.001 0.000 0.334 40 A C -2.482 175.121 177.584 0.031 0.000 1.139 40 A CA -1.685 50.369 52.037 0.028 0.000 0.830 40 A CB 0.628 19.645 19.000 0.028 0.000 1.234 40 A HN 0.587 nan 8.150 nan 0.000 0.483 41 P HA 0.243 nan 4.420 nan 0.000 0.264 41 P C 0.964 178.277 177.300 0.022 0.000 1.193 41 P CA 1.919 65.034 63.100 0.026 0.000 0.763 41 P CB 0.533 32.249 31.700 0.026 0.000 0.810 42 G N 1.315 110.126 108.800 0.018 0.000 2.184 42 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.264 42 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.264 42 G C 0.118 175.028 174.900 0.015 0.000 0.975 42 G CA 0.121 45.230 45.100 0.015 0.000 0.642 42 G HN 0.541 nan 8.290 nan 0.000 0.536 43 K N 0.298 120.710 120.400 0.019 0.000 2.350 43 K HA 0.548 4.867 4.320 -0.001 0.000 0.241 43 K C -0.033 176.580 176.600 0.022 0.000 0.994 43 K CA -0.886 55.414 56.287 0.022 0.000 0.839 43 K CB 1.566 34.083 32.500 0.027 0.000 1.244 43 K HN 0.310 nan 8.250 nan 0.000 0.443 44 E N 1.437 121.652 120.200 0.024 0.000 2.366 44 E HA 0.059 4.409 4.350 -0.001 0.000 0.266 44 E C -0.106 176.522 176.600 0.047 0.000 1.051 44 E CA -0.298 56.115 56.400 0.022 0.000 0.884 44 E CB 1.024 30.739 29.700 0.027 0.000 1.006 44 E HN 0.213 nan 8.360 nan 0.000 0.417 45 R N 2.327 122.848 120.500 0.034 0.000 2.585 45 R HA -0.051 4.289 4.340 -0.001 0.000 0.275 45 R C -0.353 176.081 176.300 0.223 0.000 1.018 45 R CA 0.583 56.739 56.100 0.094 0.000 1.072 45 R CB 0.328 30.591 30.300 -0.060 0.000 0.953 45 R HN 0.564 nan 8.270 nan 0.000 0.419 46 E N 4.205 124.583 120.200 0.297 0.000 2.317 46 E HA 0.249 4.598 4.350 -0.001 0.000 0.270 46 E C -0.662 176.002 176.600 0.106 0.000 0.885 46 E CA -0.943 55.605 56.400 0.246 0.000 0.760 46 E CB 1.454 31.222 29.700 0.113 0.000 1.227 46 E HN 0.544 nan 8.360 nan 0.000 0.434 47 I N 2.793 123.214 120.570 -0.248 0.000 2.692 47 I HA -0.054 4.116 4.170 -0.001 0.000 0.284 47 I C 0.004 176.005 176.117 -0.192 0.000 1.159 47 I CA 0.062 60.886 61.300 -0.793 0.000 1.423 47 I CB 0.922 38.538 38.000 -0.640 0.000 1.380 47 I HN 0.578 nan 8.210 nan 0.000 0.580 48 V N 5.005 124.864 119.914 -0.091 0.000 2.854 48 V HA 0.193 4.313 4.120 -0.001 0.000 0.236 48 V C 0.446 176.636 176.094 0.160 0.000 1.157 48 V CA 0.664 63.048 62.300 0.139 0.000 1.187 48 V CB 0.625 32.664 31.823 0.360 0.000 0.949 48 V HN 0.791 nan 8.190 nan 0.000 0.488 49 S N -1.463 114.351 115.700 0.190 0.000 2.565 49 S HA 0.811 5.281 4.470 -0.001 0.000 0.269 49 S C -1.455 173.235 174.600 0.149 0.000 1.153 49 S CA 0.197 58.455 58.200 0.098 0.000 0.835 49 S CB 1.848 65.121 63.200 0.121 0.000 1.122 49 S HN 0.762 nan 8.310 nan 0.000 0.462 50 A N 1.265 124.128 122.820 0.072 0.000 2.587 50 A HA 0.905 5.224 4.320 -0.001 0.000 0.293 50 A C -1.390 176.211 177.584 0.028 0.000 1.087 50 A CA -0.603 51.483 52.037 0.082 0.000 0.692 50 A CB 1.656 20.705 19.000 0.082 0.000 1.291 50 A HN 1.541 nan 8.150 nan 0.000 0.407 51 V N 1.126 121.060 119.914 0.033 0.000 2.851 51 V HA 0.662 4.781 4.120 -0.001 0.000 0.307 51 V C 0.230 176.322 176.094 -0.003 0.000 1.129 51 V CA 0.170 62.485 62.300 0.024 0.000 0.932 51 V CB 2.188 34.047 31.823 0.060 0.000 1.024 51 V HN 1.822 nan 8.190 nan 0.000 0.426 52 S N 4.478 120.175 115.700 -0.005 0.000 2.589 52 S HA 0.360 4.829 4.470 -0.001 0.000 0.265 52 S C 1.526 176.094 174.600 -0.053 0.000 1.342 52 S CA 0.321 58.505 58.200 -0.026 0.000 1.005 52 S CB 1.204 64.395 63.200 -0.016 0.000 0.909 52 S HN 1.747 nan 8.310 nan 0.000 0.555 53 G N 1.330 110.086 108.800 -0.074 0.000 2.574 53 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.220 53 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.220 53 G C 1.674 176.521 174.900 -0.088 0.000 1.173 53 G CA 1.437 46.473 45.100 -0.106 0.000 0.772 53 G HN 1.253 nan 8.290 nan 0.000 0.585 54 S N -0.621 115.053 115.700 -0.043 0.000 2.489 54 S HA 0.336 4.806 4.470 -0.001 0.000 0.228 54 S C 1.997 176.604 174.600 0.012 0.000 0.995 54 S CA 1.018 59.211 58.200 -0.012 0.000 0.934 54 S CB -0.055 63.143 63.200 -0.004 0.000 0.771 54 S HN 1.774 nan 8.310 nan 0.000 0.522 55 G N 0.222 109.028 108.800 0.011 0.000 2.175 55 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 55 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 55 G C 0.888 175.816 174.900 0.048 0.000 0.982 55 G CA 0.097 45.223 45.100 0.043 0.000 0.641 55 G HN 1.045 nan 8.290 nan 0.000 0.527 56 G N -0.475 108.344 108.800 0.032 0.000 2.650 56 G HA2 0.393 4.353 3.960 -0.001 0.000 0.214 56 G HA3 0.393 4.353 3.960 -0.001 0.000 0.214 56 G C 0.517 175.440 174.900 0.038 0.000 1.136 56 G CA 1.444 46.565 45.100 0.035 0.000 0.789 56 G HN 1.035 nan 8.290 nan 0.000 0.536 57 S N -0.527 115.195 115.700 0.036 0.000 2.571 57 S HA 0.613 5.083 4.470 -0.001 0.000 0.284 57 S C -0.345 174.280 174.600 0.042 0.000 1.128 57 S CA -0.640 57.584 58.200 0.041 0.000 0.970 57 S CB 2.113 65.330 63.200 0.029 0.000 1.039 57 S HN 0.433 nan 8.310 nan 0.000 0.485 58 T N 0.182 114.766 114.554 0.050 0.000 2.906 58 T HA 0.766 5.116 4.350 -0.001 0.000 0.295 58 T C -1.459 173.245 174.700 0.007 0.000 1.075 58 T CA -0.747 61.348 62.100 -0.007 0.000 1.005 58 T CB 1.626 70.472 68.868 -0.037 0.000 1.136 58 T HN 0.542 nan 8.240 nan 0.000 0.498 59 Y N 0.826 120.963 120.300 -0.273 0.000 2.457 59 Y HA 0.658 5.208 4.550 -0.001 0.000 0.343 59 Y C -2.258 173.359 175.900 -0.470 0.000 0.994 59 Y CA -1.656 56.314 58.100 -0.217 0.000 1.031 59 Y CB 1.755 40.147 38.460 -0.113 0.000 1.246 59 Y HN 0.802 nan 8.280 nan 0.000 0.449 60 Y N 3.746 123.459 120.300 -0.979 0.000 2.391 60 Y HA 0.725 5.275 4.550 -0.001 0.000 0.341 60 Y C 0.220 175.544 175.900 -0.959 0.000 0.965 60 Y CA -1.013 56.655 58.100 -0.720 0.000 1.067 60 Y CB 1.812 40.089 38.460 -0.304 0.000 1.199 60 Y HN 0.864 nan 8.280 nan 0.000 0.450 61 A N 1.698 124.296 122.820 -0.369 0.000 2.483 61 A HA 0.064 4.384 4.320 -0.001 0.000 0.238 61 A C 0.810 178.328 177.584 -0.111 0.000 1.070 61 A CA -0.122 51.831 52.037 -0.139 0.000 0.770 61 A CB 0.186 19.181 19.000 -0.009 0.000 1.008 61 A HN 0.887 nan 8.150 nan 0.000 0.497 62 D N 1.080 121.446 120.400 -0.057 0.000 2.182 62 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 62 D C 2.268 178.515 176.300 -0.088 0.000 0.986 62 D CA 2.023 55.988 54.000 -0.058 0.000 0.847 62 D CB -0.229 40.559 40.800 -0.020 0.000 0.942 62 D HN 0.683 nan 8.370 nan 0.000 0.467 63 S N -0.177 115.467 115.700 -0.093 0.000 2.474 63 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 63 S C 1.834 176.295 174.600 -0.231 0.000 0.997 63 S CA 1.003 59.129 58.200 -0.123 0.000 0.949 63 S CB -0.211 62.932 63.200 -0.094 0.000 0.766 63 S HN 0.252 nan 8.310 nan 0.000 0.517 64 V N -2.750 116.982 119.914 -0.302 0.000 3.477 64 V HA 0.437 4.557 4.120 -0.001 0.000 0.297 64 V C 0.391 176.267 176.094 -0.363 0.000 1.433 64 V CA -0.848 61.118 62.300 -0.555 0.000 1.052 64 V CB -0.664 30.577 31.823 -0.970 0.000 0.895 64 V HN 0.169 nan 8.190 nan 0.000 0.438 65 R N 1.452 121.808 120.500 -0.240 0.000 2.538 65 R HA 0.393 4.733 4.340 -0.001 0.000 0.282 65 R C 1.572 177.735 176.300 -0.227 0.000 1.009 65 R CA 1.264 57.215 56.100 -0.249 0.000 1.063 65 R CB 0.286 30.490 30.300 -0.160 0.000 0.945 65 R HN 0.750 nan 8.270 nan 0.000 0.414 66 G N 2.577 111.210 108.800 -0.278 0.000 2.347 66 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.247 66 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.247 66 G C 1.040 175.874 174.900 -0.111 0.000 1.037 66 G CA 0.491 45.485 45.100 -0.178 0.000 0.622 66 G HN 0.629 nan 8.290 nan 0.000 0.521 67 R N -1.020 119.436 120.500 -0.072 0.000 2.156 67 R HA 0.356 4.696 4.340 -0.001 0.000 0.207 67 R C 0.219 176.699 176.300 0.299 0.000 1.040 67 R CA 0.477 56.628 56.100 0.084 0.000 1.013 67 R CB 0.194 30.551 30.300 0.094 0.000 0.931 67 R HN 0.294 nan 8.270 nan 0.000 0.465 68 F N 0.353 120.221 119.950 -0.138 0.000 2.480 68 F HA 0.398 4.925 4.527 -0.001 0.000 0.329 68 F C 0.118 175.858 175.800 -0.100 0.000 1.091 68 F CA -1.153 56.803 58.000 -0.074 0.000 0.972 68 F CB 2.072 41.091 39.000 0.032 0.000 1.150 68 F HN -0.324 nan 8.300 nan 0.000 0.467 69 T N 4.252 118.915 114.554 0.183 0.000 2.881 69 T HA 0.470 4.820 4.350 -0.001 0.000 0.291 69 T C -0.536 174.351 174.700 0.311 0.000 0.990 69 T CA -0.396 61.849 62.100 0.243 0.000 0.976 69 T CB 1.519 70.447 68.868 0.101 0.000 0.970 69 T HN 0.480 nan 8.240 nan 0.000 0.438 70 I N 3.551 124.395 120.570 0.457 0.000 2.499 70 I HA 0.665 4.835 4.170 -0.001 0.000 0.296 70 I C 0.014 176.322 176.117 0.318 0.000 0.992 70 I CA 0.228 61.745 61.300 0.363 0.000 1.297 70 I CB 0.753 38.939 38.000 0.309 0.000 1.410 70 I HN 0.825 nan 8.210 nan 0.000 0.507 71 S N 6.647 122.568 115.700 0.367 0.000 2.588 71 S HA 0.706 5.176 4.470 -0.001 0.000 0.269 71 S C -1.103 173.765 174.600 0.447 0.000 1.157 71 S CA -1.101 57.302 58.200 0.339 0.000 0.824 71 S CB 2.007 65.366 63.200 0.266 0.000 1.126 71 S HN 0.856 nan 8.310 nan 0.000 0.464 72 R N 0.196 120.926 120.500 0.384 0.000 2.740 72 R HA 0.677 5.017 4.340 -0.001 0.000 0.273 72 R C -2.144 174.397 176.300 0.401 0.000 0.998 72 R CA -0.739 55.614 56.100 0.423 0.000 0.900 72 R CB 1.608 32.112 30.300 0.340 0.000 1.223 72 R HN 0.615 nan 8.270 nan 0.000 0.466 73 D N 1.316 121.968 120.400 0.421 0.000 2.440 73 D HA 0.203 4.843 4.640 -0.001 0.000 0.239 73 D C -0.546 175.923 176.300 0.281 0.000 1.084 73 D CA -0.502 53.681 54.000 0.304 0.000 0.843 73 D CB 1.321 42.298 40.800 0.295 0.000 1.097 73 D HN 0.494 nan 8.370 nan 0.000 0.531 74 N N 1.388 120.244 118.700 0.260 0.000 2.383 74 N HA 0.025 4.764 4.740 -0.001 0.000 0.192 74 N C 0.869 176.473 175.510 0.158 0.000 1.141 74 N CA 0.171 53.396 53.050 0.292 0.000 0.851 74 N CB 0.628 39.239 38.487 0.206 0.000 0.976 74 N HN 0.216 nan 8.380 nan 0.000 0.465 75 S N 0.043 115.799 115.700 0.093 0.000 2.506 75 S HA 0.154 4.624 4.470 -0.001 0.000 0.230 75 S C 1.554 176.146 174.600 -0.014 0.000 1.066 75 S CA 0.215 58.438 58.200 0.037 0.000 0.940 75 S CB 0.551 63.774 63.200 0.037 0.000 0.818 75 S HN 0.217 nan 8.310 nan 0.000 0.518 76 K N 1.432 121.821 120.400 -0.018 0.000 2.365 76 K HA 0.131 4.451 4.320 -0.001 0.000 0.199 76 K C -0.436 176.024 176.600 -0.234 0.000 1.045 76 K CA 0.259 56.500 56.287 -0.077 0.000 0.962 76 K CB -0.073 32.420 32.500 -0.012 0.000 0.759 76 K HN 0.138 nan 8.250 nan 0.000 0.469 77 N N 1.525 120.011 118.700 -0.357 0.000 2.696 77 N HA -0.128 4.612 4.740 -0.001 0.000 0.256 77 N C -1.306 173.511 175.510 -1.156 0.000 1.031 77 N CA 1.141 53.587 53.050 -1.006 0.000 0.730 77 N CB -1.532 36.481 38.487 -0.789 0.000 0.894 77 N HN 0.102 nan 8.380 nan 0.000 0.544 78 T N 0.376 114.467 114.554 -0.772 0.000 2.876 78 T HA 0.633 4.983 4.350 -0.001 0.000 0.289 78 T C -0.137 174.358 174.700 -0.342 0.000 1.014 78 T CA -0.632 61.137 62.100 -0.552 0.000 0.986 78 T CB 2.374 70.969 68.868 -0.456 0.000 1.021 78 T HN 0.203 nan 8.240 nan 0.000 0.458 79 L N 3.245 124.304 121.223 -0.273 0.000 2.334 79 L HA 0.724 5.064 4.340 -0.001 0.000 0.276 79 L C -1.778 175.031 176.870 -0.102 0.000 1.014 79 L CA -0.486 54.355 54.840 0.003 0.000 0.815 79 L CB 0.814 42.949 42.059 0.126 0.000 1.268 79 L HN 0.634 nan 8.230 nan 0.000 0.428 80 Y N 4.438 125.025 120.300 0.478 0.000 2.536 80 Y HA 0.700 5.250 4.550 -0.000 0.000 0.347 80 Y C -0.934 175.150 175.900 0.307 0.000 1.000 80 Y CA -0.953 57.370 58.100 0.372 0.000 1.051 80 Y CB 1.912 40.476 38.460 0.173 0.000 1.259 80 Y HN 0.467 nan 8.280 nan 0.000 0.468 81 L N 2.766 123.982 121.223 -0.011 0.000 2.406 81 L HA 0.502 4.841 4.340 -0.001 0.000 0.270 81 L C -0.664 176.002 176.870 -0.339 0.000 0.982 81 L CA -0.478 54.113 54.840 -0.414 0.000 0.843 81 L CB 1.244 42.506 42.059 -1.328 0.000 1.225 81 L HN 0.748 nan 8.230 nan 0.000 0.412 85 S N 0.180 115.897 115.700 0.028 0.000 3.631 85 S HA -0.183 4.287 4.470 -0.001 0.000 0.366 85 S C -0.169 174.470 174.600 0.066 0.000 0.993 85 S CA 0.263 58.484 58.200 0.036 0.000 1.167 85 S CB -1.354 61.862 63.200 0.026 0.000 0.909 85 S HN 0.364 nan 8.310 nan 0.000 0.478 86 L N 0.840 122.101 121.223 0.063 0.000 2.456 86 L HA 0.305 4.644 4.340 -0.001 0.000 0.272 86 L C 1.025 177.936 176.870 0.067 0.000 1.189 86 L CA 0.400 55.295 54.840 0.093 0.000 0.846 86 L CB 0.429 42.515 42.059 0.046 0.000 1.111 86 L HN 0.337 nan 8.230 nan 0.000 0.475 87 R N 1.403 121.952 120.500 0.082 0.000 2.854 87 R HA 0.497 4.837 4.340 -0.001 0.000 0.271 87 R C 0.709 177.048 176.300 0.064 0.000 0.996 87 R CA -0.374 55.759 56.100 0.056 0.000 0.961 87 R CB 1.308 31.634 30.300 0.043 0.000 1.182 87 R HN 0.685 nan 8.270 nan 0.000 0.479 88 A N 1.414 124.262 122.820 0.047 0.000 1.948 88 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 88 A C 1.667 179.287 177.584 0.060 0.000 1.177 88 A CA 2.134 54.200 52.037 0.048 0.000 0.636 88 A CB -0.709 18.311 19.000 0.033 0.000 0.815 88 A HN 0.903 nan 8.150 nan 0.000 0.449 89 E N -0.639 119.594 120.200 0.055 0.000 2.478 89 E HA -0.137 4.213 4.350 -0.001 0.000 0.198 89 E C 0.189 176.842 176.600 0.090 0.000 1.046 89 E CA 0.903 57.337 56.400 0.057 0.000 0.870 89 E CB -0.260 29.462 29.700 0.036 0.000 0.818 89 E HN 0.529 nan 8.360 nan 0.000 0.527 90 D N 1.386 121.866 120.400 0.133 0.000 2.355 90 D HA -0.016 4.624 4.640 -0.001 0.000 0.218 90 D C 0.026 176.496 176.300 0.283 0.000 1.004 90 D CA 0.434 54.579 54.000 0.242 0.000 0.880 90 D CB 0.098 41.087 40.800 0.314 0.000 0.911 90 D HN 0.058 nan 8.370 nan 0.000 0.528 91 T N 1.516 116.176 114.554 0.178 0.000 2.871 91 T HA 0.375 4.724 4.350 -0.001 0.000 0.296 91 T C 0.244 175.037 174.700 0.154 0.000 0.998 91 T CA 0.183 62.381 62.100 0.163 0.000 1.162 91 T CB 0.700 69.626 68.868 0.096 0.000 0.947 91 T HN 0.182 nan 8.240 nan 0.000 0.536 92 A N 3.060 125.994 122.820 0.190 0.000 2.522 92 A HA 0.546 4.865 4.320 -0.001 0.000 0.291 92 A C -1.055 176.590 177.584 0.102 0.000 1.039 92 A CA -0.847 51.233 52.037 0.073 0.000 0.643 92 A CB 0.710 19.632 19.000 -0.130 0.000 1.310 92 A HN 0.566 nan 8.150 nan 0.000 0.436 93 V N 1.369 121.278 119.914 -0.008 0.000 2.461 93 V HA 0.390 4.510 4.120 -0.001 0.000 0.275 93 V C -0.860 175.102 176.094 -0.219 0.000 1.047 93 V CA 0.182 62.426 62.300 -0.094 0.000 0.955 93 V CB 0.284 31.992 31.823 -0.191 0.000 0.988 93 V HN 0.644 nan 8.190 nan 0.000 0.471 94 Y N 4.448 124.651 120.300 -0.162 0.000 2.342 94 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 94 Y C -0.343 175.550 175.900 -0.011 0.000 1.067 94 Y CA -0.524 57.613 58.100 0.062 0.000 1.128 94 Y CB 1.446 39.980 38.460 0.123 0.000 1.200 94 Y HN 0.535 nan 8.280 nan 0.000 0.464 95 Y N 1.371 122.023 120.300 0.586 0.000 2.425 95 Y HA 0.515 5.065 4.550 -0.001 0.000 0.344 95 Y C -0.040 176.203 175.900 0.573 0.000 0.969 95 Y CA -1.573 56.847 58.100 0.533 0.000 1.052 95 Y CB 1.251 39.972 38.460 0.435 0.000 1.215 95 Y HN 0.717 nan 8.280 nan 0.000 0.451 96 c N 0.745 119.555 118.600 0.351 0.000 2.364 96 c HA 1.004 5.573 4.570 -0.001 0.000 0.356 96 c C 0.122 174.223 174.090 0.018 0.000 1.201 96 c CA -0.646 55.538 56.329 -0.241 0.000 2.227 96 c CB 0.167 42.194 42.510 -0.805 0.000 2.387 96 c HN 1.022 nan 8.230 nan 0.000 0.546 97 A N 2.550 125.249 122.820 -0.201 0.000 2.486 97 A HA 0.792 5.112 4.320 -0.001 0.000 0.300 97 A C -0.624 176.770 177.584 -0.316 0.000 1.048 97 A CA -0.643 51.145 52.037 -0.416 0.000 0.696 97 A CB 1.091 19.535 19.000 -0.927 0.000 1.278 97 A HN 1.015 nan 8.150 nan 0.000 0.405 98 R N 1.872 122.175 120.500 -0.328 0.000 2.229 98 R HA 0.321 4.660 4.340 -0.001 0.000 0.328 98 R C -0.701 175.446 176.300 -0.254 0.000 1.009 98 R CA -0.193 55.743 56.100 -0.273 0.000 0.864 98 R CB 0.554 30.584 30.300 -0.450 0.000 1.085 98 R HN 0.839 nan 8.270 nan 0.000 0.453 99 E N 5.856 125.975 120.200 -0.135 0.000 2.354 99 E HA 0.168 4.518 4.350 -0.001 0.000 0.269 99 E C -2.037 174.584 176.600 0.036 0.000 1.036 99 E CA -1.687 54.668 56.400 -0.075 0.000 0.876 99 E CB 1.053 30.734 29.700 -0.032 0.000 1.009 99 E HN 0.498 nan 8.360 nan 0.000 0.416 100 P HA 0.092 nan 4.420 nan 0.000 0.276 100 P C -0.412 176.943 177.300 0.092 0.000 1.261 100 P CA -0.554 62.612 63.100 0.111 0.000 0.800 100 P CB 0.670 32.406 31.700 0.061 0.000 1.066 101 R N 0.742 121.302 120.500 0.099 0.000 2.585 101 R HA 0.106 4.446 4.340 -0.001 0.000 0.275 101 R C 0.145 176.378 176.300 -0.112 0.000 1.018 101 R CA 0.275 56.335 56.100 -0.066 0.000 1.072 101 R CB -1.216 29.052 30.300 -0.053 0.000 0.953 101 R HN 0.375 nan 8.270 nan 0.000 0.419 102 I N 6.988 127.485 120.570 -0.121 0.000 2.710 102 I HA 0.050 4.220 4.170 -0.001 0.000 0.286 102 I C -1.146 174.898 176.117 -0.122 0.000 1.181 102 I CA -0.954 60.279 61.300 -0.110 0.000 1.430 102 I CB 0.692 38.634 38.000 -0.097 0.000 1.367 102 I HN 0.662 nan 8.210 nan 0.000 0.577 103 P HA 0.300 nan 4.420 nan 0.000 0.253 103 P C -0.443 176.769 177.300 -0.147 0.000 1.863 103 P CA -0.461 62.571 63.100 -0.113 0.000 1.145 103 P CB 0.198 31.845 31.700 -0.088 0.000 1.666 104 R N 2.108 122.476 120.500 -0.219 0.000 2.623 104 R HA 0.249 4.588 4.340 -0.001 0.000 0.271 104 R C -1.810 174.408 176.300 -0.136 0.000 1.043 104 R CA -1.037 54.866 56.100 -0.328 0.000 1.083 104 R CB -0.109 29.807 30.300 -0.640 0.000 0.974 104 R HN 0.284 nan 8.270 nan 0.000 0.436 105 P HA 0.186 nan 4.420 nan 0.000 0.278 105 P C -2.311 175.053 177.300 0.106 0.000 1.266 105 P CA -1.810 61.318 63.100 0.046 0.000 0.807 105 P CB 0.482 32.228 31.700 0.076 0.000 1.094 106 P HA -0.134 nan 4.420 nan 0.000 0.224 106 P C 1.364 178.692 177.300 0.046 0.000 1.142 106 P CA 1.415 64.540 63.100 0.042 0.000 0.778 106 P CB -0.431 31.297 31.700 0.048 0.000 0.764 107 S N -2.464 113.288 115.700 0.087 0.000 2.515 107 S HA -0.041 4.429 4.470 -0.001 0.000 0.231 107 S C 1.155 175.688 174.600 -0.112 0.000 0.987 107 S CA 0.601 58.803 58.200 0.004 0.000 0.936 107 S CB -1.167 62.018 63.200 -0.024 0.000 0.766 107 S HN 0.066 nan 8.310 nan 0.000 0.528 108 F N 1.900 121.771 119.950 -0.132 0.000 2.660 108 F HA 0.371 4.897 4.527 -0.001 0.000 0.302 108 F C 0.442 176.078 175.800 -0.273 0.000 1.103 108 F CA -1.222 56.664 58.000 -0.190 0.000 1.340 108 F CB -0.201 38.729 39.000 -0.117 0.000 1.048 108 F HN 0.029 nan 8.300 nan 0.000 0.551 109 D N -0.187 120.113 120.400 -0.166 0.000 2.423 109 D HA -0.032 4.608 4.640 -0.001 0.000 0.238 109 D C -0.560 175.451 176.300 -0.483 0.000 1.142 109 D CA 0.769 54.531 54.000 -0.396 0.000 0.884 109 D CB 0.446 40.806 40.800 -0.734 0.000 1.199 109 D HN 0.085 nan 8.370 nan 0.000 0.438 110 Y N 0.063 120.052 120.300 -0.518 0.000 2.409 110 Y HA 0.433 4.983 4.550 -0.001 0.000 0.339 110 Y C -0.311 175.322 175.900 -0.444 0.000 1.033 110 Y CA -0.698 57.182 58.100 -0.366 0.000 1.094 110 Y CB 1.278 39.559 38.460 -0.299 0.000 1.210 110 Y HN 0.305 nan 8.280 nan 0.000 0.456 111 W N 0.800 122.143 121.300 0.071 0.000 2.761 111 W HA 0.651 5.311 4.660 -0.001 0.000 0.340 111 W C 0.267 176.835 176.519 0.081 0.000 1.072 111 W CA -1.091 56.273 57.345 0.032 0.000 1.215 111 W CB 1.451 30.893 29.460 -0.030 0.000 1.420 111 W HN 0.696 nan 8.180 nan 0.000 0.519 112 G N 0.486 109.511 108.800 0.375 0.000 2.634 112 G HA2 0.105 4.064 3.960 -0.001 0.000 0.255 112 G HA3 0.105 4.064 3.960 -0.001 0.000 0.255 112 G C 0.311 175.414 174.900 0.339 0.000 1.205 112 G CA -0.423 44.847 45.100 0.284 0.000 0.884 112 G HN 0.667 nan 8.290 nan 0.000 0.549 113 Q N -0.243 119.694 119.800 0.228 0.000 2.369 113 Q HA 0.211 4.550 4.340 -0.001 0.000 0.206 113 Q C 1.210 177.320 176.000 0.183 0.000 0.963 113 Q CA 0.731 56.650 55.803 0.193 0.000 0.894 113 Q CB 0.093 28.902 28.738 0.118 0.000 0.965 113 Q HN 1.008 nan 8.270 nan 0.000 0.475 114 G N 0.448 109.313 108.800 0.108 0.000 2.697 114 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.686 114 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.686 114 G C -0.902 173.937 174.900 -0.102 0.000 1.179 114 G CA -0.336 44.616 45.100 -0.247 0.000 0.765 114 G HN 0.019 nan 8.290 nan 0.000 0.649 115 T N 0.766 115.260 114.554 -0.099 0.000 2.921 115 T HA 0.569 4.919 4.350 -0.001 0.000 0.297 115 T C -0.361 174.349 174.700 0.017 0.000 1.013 115 T CA -0.429 61.669 62.100 -0.003 0.000 0.990 115 T CB 1.252 70.152 68.868 0.054 0.000 1.023 115 T HN 1.585 nan 8.240 nan 0.000 0.447 116 L N 6.089 127.323 121.223 0.018 0.000 2.367 116 L HA 0.679 5.019 4.340 -0.001 0.000 0.275 116 L C -0.887 176.020 176.870 0.062 0.000 1.129 116 L CA 0.187 55.057 54.840 0.049 0.000 0.839 116 L CB 0.849 42.925 42.059 0.029 0.000 1.133 116 L HN 0.471 nan 8.230 nan 0.000 0.453 117 V N 4.434 124.421 119.914 0.121 0.000 2.444 117 V HA 0.487 4.606 4.120 -0.001 0.000 0.294 117 V C -0.157 175.990 176.094 0.089 0.000 1.022 117 V CA -0.482 61.850 62.300 0.055 0.000 0.850 117 V CB 1.723 33.521 31.823 -0.042 0.000 0.992 117 V HN 0.867 nan 8.190 nan 0.000 0.426 118 T N 4.493 119.073 114.554 0.043 0.000 2.786 118 T HA 0.506 4.855 4.350 -0.001 0.000 0.283 118 T C -0.388 174.331 174.700 0.031 0.000 0.992 118 T CA -0.373 61.754 62.100 0.045 0.000 0.954 118 T CB 1.508 70.395 68.868 0.031 0.000 0.934 118 T HN 0.316 nan 8.240 nan 0.000 0.440 119 V N 3.265 123.205 119.914 0.043 0.000 2.313 119 V HA 0.719 4.838 4.120 -0.001 0.000 0.278 119 V C 0.095 176.207 176.094 0.030 0.000 1.017 119 V CA -0.350 61.970 62.300 0.033 0.000 0.823 119 V CB 0.927 32.780 31.823 0.049 0.000 1.010 119 V HN 0.903 nan 8.190 nan 0.000 0.443 120 S N 2.735 118.446 115.700 0.019 0.000 2.565 120 S HA 0.636 5.106 4.470 -0.001 0.000 0.269 120 S C -0.170 174.436 174.600 0.010 0.000 1.153 120 S CA -0.430 57.780 58.200 0.017 0.000 0.835 120 S CB 2.232 65.443 63.200 0.017 0.000 1.122 120 S HN 0.623 nan 8.310 nan 0.000 0.462 121 S N 0.000 115.706 115.700 0.009 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 121 S CA 0.000 58.204 58.200 0.006 0.000 1.107 121 S CB 0.000 63.204 63.200 0.006 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517