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 1jdv_1_C DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKGG IWITKEELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.020 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 P HA 0.014 nan 4.420 nan 0.000 0.261 3 P C 0.973 178.284 177.300 0.018 0.000 1.173 3 P CA -0.183 62.939 63.100 0.038 0.000 0.760 3 P CB 0.591 32.309 31.700 0.029 0.000 0.783 4 V N -0.828 119.095 119.914 0.015 0.000 3.528 4 V HA 0.161 4.281 4.120 0.000 0.000 0.294 4 V C 0.706 176.639 176.094 -0.268 0.000 1.404 4 V CA 0.738 62.965 62.300 -0.123 0.000 1.065 4 V CB -0.817 30.893 31.823 -0.188 0.000 0.904 4 V HN 0.491 nan 8.190 nan 0.000 0.435 5 H N 0.426 119.486 119.070 -0.018 0.000 2.373 5 H HA 0.503 5.059 4.556 0.000 0.000 0.290 5 H C 0.709 176.039 175.328 0.005 0.000 0.989 5 H CA 0.302 56.348 56.048 -0.004 0.000 1.250 5 H CB 0.492 30.201 29.762 -0.088 0.000 1.477 5 H HN 0.287 nan 8.280 nan 0.000 0.551 6 I N 3.105 123.729 120.570 0.091 0.000 2.282 6 I HA 0.093 4.263 4.170 0.000 0.000 0.290 6 I C -0.462 175.670 176.117 0.025 0.000 1.090 6 I CA -0.059 61.266 61.300 0.041 0.000 1.231 6 I CB 0.803 38.794 38.000 -0.014 0.000 1.434 6 I HN 0.137 nan 8.210 nan 0.000 0.487 7 L N 6.892 128.129 121.223 0.023 0.000 2.583 7 L HA 0.404 4.744 4.340 0.000 0.000 0.239 7 L C 0.746 177.616 176.870 -0.000 0.000 1.347 7 L CA -0.187 54.658 54.840 0.007 0.000 1.246 7 L CB -0.501 41.560 42.059 0.004 0.000 1.496 7 L HN 0.586 nan 8.230 nan 0.000 0.413 8 A N 1.442 124.261 122.820 -0.002 0.000 2.306 8 A HA 0.666 4.986 4.320 0.000 0.000 0.330 8 A C 0.004 177.585 177.584 -0.005 0.000 1.146 8 A CA -0.654 51.379 52.037 -0.007 0.000 0.827 8 A CB 1.103 20.097 19.000 -0.010 0.000 1.178 8 A HN 0.431 nan 8.150 nan 0.000 0.490 9 K N 0.635 121.032 120.400 -0.006 0.000 2.109 9 K HA 0.282 4.602 4.320 0.000 0.000 0.243 9 K C 0.002 176.600 176.600 -0.003 0.000 1.006 9 K CA -0.734 55.550 56.287 -0.004 0.000 0.917 9 K CB 0.820 33.317 32.500 -0.004 0.000 1.081 9 K HN 0.696 nan 8.250 nan 0.000 0.468 10 K N 0.456 120.856 120.400 -0.001 0.000 2.511 10 K HA -0.104 4.216 4.320 0.000 0.000 0.280 10 K C 0.576 177.174 176.600 -0.003 0.000 1.008 10 K CA 1.255 57.542 56.287 -0.001 0.000 1.050 10 K CB -0.137 32.363 32.500 0.001 0.000 0.889 10 K HN 0.786 nan 8.250 nan 0.000 0.484 11 G N 3.371 112.168 108.800 -0.005 0.000 2.184 11 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 11 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 11 G C 0.508 175.404 174.900 -0.007 0.000 0.975 11 G CA 0.666 45.762 45.100 -0.006 0.000 0.642 11 G HN 0.829 nan 8.290 nan 0.000 0.536 12 E N -0.821 119.374 120.200 -0.007 0.000 2.385 12 E HA 0.215 4.565 4.350 0.000 0.000 0.194 12 E C 0.664 177.260 176.600 -0.008 0.000 1.013 12 E CA 0.535 56.931 56.400 -0.006 0.000 0.866 12 E CB 0.571 30.267 29.700 -0.008 0.000 0.832 12 E HN 0.387 nan 8.360 nan 0.000 0.500 13 V N 1.745 121.651 119.914 -0.014 0.000 2.435 13 V HA 0.398 4.518 4.120 0.000 0.000 0.290 13 V C 0.222 176.294 176.094 -0.036 0.000 1.030 13 V CA -0.735 61.552 62.300 -0.022 0.000 0.881 13 V CB 1.314 33.122 31.823 -0.025 0.000 0.983 13 V HN 0.117 nan 8.190 nan 0.000 0.445 14 A N 3.314 126.110 122.820 -0.041 0.000 2.313 14 A HA 0.370 4.690 4.320 0.000 0.000 0.261 14 A C 1.052 178.572 177.584 -0.108 0.000 1.090 14 A CA -0.161 51.841 52.037 -0.057 0.000 0.807 14 A CB 0.205 19.179 19.000 -0.043 0.000 1.055 14 A HN 0.929 nan 8.150 nan 0.000 0.492 15 E N -0.124 120.009 120.200 -0.112 0.000 2.152 15 E HA -0.099 4.251 4.350 0.000 0.000 0.192 15 E C -0.009 176.442 176.600 -0.248 0.000 0.983 15 E CA 0.826 57.128 56.400 -0.164 0.000 0.818 15 E CB 0.056 29.689 29.700 -0.111 0.000 0.758 15 E HN 0.531 nan 8.360 nan 0.000 0.467 16 R N 0.501 120.891 120.500 -0.182 0.000 2.255 16 R HA 0.345 4.685 4.340 0.000 0.000 0.326 16 R C -1.100 175.100 176.300 -0.167 0.000 0.986 16 R CA -0.277 55.708 56.100 -0.192 0.000 0.847 16 R CB 1.851 32.085 30.300 -0.109 0.000 1.111 16 R HN -0.167 nan 8.270 nan 0.000 0.452 17 V N 4.278 124.069 119.914 -0.205 0.000 2.638 17 V HA 0.345 4.465 4.120 0.000 0.000 0.306 17 V C -0.587 175.527 176.094 0.033 0.000 1.052 17 V CA -0.911 61.345 62.300 -0.073 0.000 0.885 17 V CB 2.056 33.853 31.823 -0.044 0.000 0.999 17 V HN 0.630 nan 8.190 nan 0.000 0.424 18 L N 6.329 127.583 121.223 0.051 0.000 2.264 18 L HA 0.718 5.058 4.340 0.000 0.000 0.289 18 L C -0.352 176.605 176.870 0.144 0.000 1.044 18 L CA -0.468 54.422 54.840 0.084 0.000 0.807 18 L CB 1.324 43.400 42.059 0.029 0.000 1.192 18 L HN 0.691 nan 8.230 nan 0.000 0.425 19 V N 4.436 124.469 119.914 0.199 0.000 2.513 19 V HA 0.810 4.930 4.120 0.000 0.000 0.299 19 V C -0.377 175.841 176.094 0.207 0.000 1.035 19 V CA -0.490 61.944 62.300 0.223 0.000 0.889 19 V CB 1.500 33.492 31.823 0.281 0.000 0.988 19 V HN 0.582 nan 8.190 nan 0.000 0.440 20 V N 1.474 121.418 119.914 0.049 0.000 3.007 20 V HA 0.902 5.022 4.120 0.000 0.000 0.311 20 V C 0.892 176.638 176.094 -0.581 0.000 1.120 20 V CA 0.203 62.424 62.300 -0.131 0.000 0.980 20 V CB 1.431 33.237 31.823 -0.028 0.000 1.033 20 V HN 1.017 nan 8.190 nan 0.000 0.429 21 G N 0.568 108.962 108.800 -0.678 0.000 2.408 21 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 21 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 21 G C 0.333 175.064 174.900 -0.281 0.000 1.156 21 G CA 0.832 45.518 45.100 -0.691 0.000 0.793 21 G HN 0.829 nan 8.290 nan 0.000 0.535 22 D N 0.603 120.891 120.400 -0.186 0.000 2.316 22 D HA 0.231 4.871 4.640 0.000 0.000 0.245 22 D C -0.968 175.291 176.300 -0.069 0.000 1.171 22 D CA -2.518 51.415 54.000 -0.112 0.000 0.856 22 D CB 2.019 42.765 40.800 -0.091 0.000 1.090 22 D HN 0.032 nan 8.370 nan 0.000 0.476 23 P HA -0.075 nan 4.420 nan 0.000 0.220 23 P C 1.289 178.605 177.300 0.027 0.000 1.148 23 P CA 0.688 63.787 63.100 -0.001 0.000 0.803 23 P CB 0.251 31.931 31.700 -0.032 0.000 0.782 24 G N 0.457 109.253 108.800 -0.006 0.000 2.422 24 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 24 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 24 G C 1.901 176.799 174.900 -0.004 0.000 1.146 24 G CA 0.402 45.501 45.100 -0.002 0.000 0.769 24 G HN 0.261 nan 8.290 nan 0.000 0.547 25 R N 0.304 120.796 120.500 -0.012 0.000 2.119 25 R HA 0.180 4.520 4.340 0.000 0.000 0.222 25 R C 2.833 179.135 176.300 0.004 0.000 1.088 25 R CA 1.137 57.231 56.100 -0.010 0.000 0.984 25 R CB -0.256 30.029 30.300 -0.025 0.000 0.884 25 R HN 0.266 nan 8.270 nan 0.000 0.447 26 A N 1.144 123.982 122.820 0.031 0.000 1.877 26 A HA -0.202 4.118 4.320 0.000 0.000 0.216 26 A C 2.163 179.714 177.584 -0.055 0.000 1.186 26 A CA 1.489 53.568 52.037 0.070 0.000 0.620 26 A CB -0.547 18.564 19.000 0.185 0.000 0.822 26 A HN 0.368 nan 8.150 nan 0.000 0.443 27 R N -0.830 119.651 120.500 -0.032 0.000 2.070 27 R HA -0.142 4.198 4.340 0.000 0.000 0.233 27 R C 2.111 178.249 176.300 -0.270 0.000 1.137 27 R CA 1.749 57.690 56.100 -0.265 0.000 0.945 27 R CB -0.503 29.800 30.300 0.005 0.000 0.845 27 R HN 0.431 nan 8.270 nan 0.000 0.430 28 L N 1.162 122.315 121.223 -0.117 0.000 2.013 28 L HA -0.180 4.160 4.340 0.000 0.000 0.212 28 L C 2.001 178.817 176.870 -0.090 0.000 1.073 28 L CA 1.792 56.584 54.840 -0.081 0.000 0.753 28 L CB -0.429 41.612 42.059 -0.030 0.000 0.890 28 L HN 0.281 nan 8.230 nan 0.000 0.432 29 L N -0.545 120.632 121.223 -0.077 0.000 2.275 29 L HA -0.142 4.198 4.340 0.000 0.000 0.215 29 L C 2.603 179.406 176.870 -0.112 0.000 1.119 29 L CA 1.116 55.922 54.840 -0.056 0.000 0.790 29 L CB -0.784 41.274 42.059 -0.001 0.000 0.919 29 L HN 0.543 nan 8.230 nan 0.000 0.443 30 S N -1.026 114.531 115.700 -0.237 0.000 2.442 30 S HA -0.180 4.290 4.470 0.000 0.000 0.236 30 S C 1.961 176.463 174.600 -0.164 0.000 1.007 30 S CA 1.394 59.421 58.200 -0.288 0.000 0.965 30 S CB -0.916 61.824 63.200 -0.766 0.000 0.773 30 S HN 0.587 nan 8.310 nan 0.000 0.504 31 T N -0.075 114.398 114.554 -0.136 0.000 3.113 31 T HA 0.203 4.553 4.350 0.000 0.000 0.263 31 T C 1.373 176.061 174.700 -0.020 0.000 1.143 31 T CA 0.474 62.533 62.100 -0.068 0.000 1.090 31 T CB -0.628 68.206 68.868 -0.055 0.000 0.922 31 T HN 0.461 nan 8.240 nan 0.000 0.521 32 L N 0.035 121.252 121.223 -0.009 0.000 2.592 32 L HA 0.420 4.760 4.340 0.000 0.000 0.227 32 L C 0.574 177.516 176.870 0.119 0.000 1.127 32 L CA -0.059 54.812 54.840 0.051 0.000 0.884 32 L CB -0.144 41.936 42.059 0.035 0.000 1.065 32 L HN 0.271 nan 8.230 nan 0.000 0.457 33 L N -0.681 120.584 121.223 0.069 0.000 2.365 33 L HA 0.345 4.685 4.340 0.000 0.000 0.267 33 L C -0.073 176.832 176.870 0.058 0.000 1.033 33 L CA -0.760 54.140 54.840 0.100 0.000 0.802 33 L CB 1.067 43.168 42.059 0.069 0.000 1.267 33 L HN 0.028 nan 8.230 nan 0.000 0.457 34 Q N 0.736 120.568 119.800 0.053 0.000 2.294 34 Q HA 0.211 4.551 4.340 0.000 0.000 0.257 34 Q C -0.730 175.287 176.000 0.029 0.000 0.955 34 Q CA -0.506 55.312 55.803 0.025 0.000 0.936 34 Q CB 0.460 29.203 28.738 0.009 0.000 1.188 34 Q HN 0.421 nan 8.270 nan 0.000 0.420 35 N N 2.030 120.745 118.700 0.024 0.000 2.629 35 N HA -0.137 4.604 4.740 0.000 0.000 0.278 35 N C -2.729 172.810 175.510 0.048 0.000 1.102 35 N CA 0.157 53.225 53.050 0.030 0.000 0.759 35 N CB -0.688 37.813 38.487 0.024 0.000 0.911 35 N HN 0.410 nan 8.380 nan 0.000 0.553 36 P HA 0.138 nan 4.420 nan 0.000 0.276 36 P C -0.598 176.787 177.300 0.142 0.000 1.230 36 P CA -0.042 63.119 63.100 0.102 0.000 0.776 36 P CB 0.704 32.447 31.700 0.072 0.000 0.888 37 K N 2.465 122.957 120.400 0.154 0.000 2.345 37 K HA 0.532 4.852 4.320 0.000 0.000 0.255 37 K C -0.977 175.676 176.600 0.089 0.000 0.934 37 K CA -1.179 55.175 56.287 0.113 0.000 0.801 37 K CB 1.281 33.815 32.500 0.056 0.000 1.137 37 K HN 0.138 nan 8.250 nan 0.000 0.424 38 L N 3.531 124.760 121.223 0.011 0.000 2.456 38 L HA 0.142 4.482 4.340 0.000 0.000 0.277 38 L C 0.348 177.127 176.870 -0.153 0.000 1.124 38 L CA 0.864 55.560 54.840 -0.240 0.000 0.880 38 L CB 0.671 42.583 42.059 -0.245 0.000 1.192 38 L HN 0.899 nan 8.230 nan 0.000 0.463 39 T N 3.235 117.692 114.554 -0.162 0.000 3.044 39 T HA 0.132 4.482 4.350 0.000 0.000 0.255 39 T C 0.353 175.004 174.700 -0.081 0.000 1.073 39 T CA 0.642 62.691 62.100 -0.085 0.000 1.125 39 T CB -0.226 68.612 68.868 -0.050 0.000 0.908 39 T HN 0.663 nan 8.240 nan 0.000 0.480 40 N N 0.657 119.286 118.700 -0.118 0.000 2.504 40 N HA 0.228 4.968 4.740 0.000 0.000 0.268 40 N C -0.621 174.841 175.510 -0.079 0.000 1.184 40 N CA -0.591 52.419 53.050 -0.066 0.000 0.875 40 N CB 1.473 39.950 38.487 -0.017 0.000 1.630 40 N HN 0.162 nan 8.380 nan 0.000 0.486 41 E N 0.472 120.653 120.200 -0.032 0.000 2.753 41 E HA 0.149 4.499 4.350 0.000 0.000 0.218 41 E C -0.703 175.908 176.600 0.018 0.000 0.956 41 E CA -0.500 55.885 56.400 -0.024 0.000 1.244 41 E CB -0.145 29.527 29.700 -0.048 0.000 1.114 41 E HN 0.434 nan 8.360 nan 0.000 0.530 42 N N 2.181 120.910 118.700 0.049 0.000 2.458 42 N HA -0.002 4.738 4.740 0.000 0.000 0.258 42 N C -0.007 175.586 175.510 0.138 0.000 1.219 42 N CA 0.417 53.510 53.050 0.071 0.000 0.902 42 N CB 0.309 38.838 38.487 0.069 0.000 1.076 42 N HN 0.240 nan 8.380 nan 0.000 0.455 43 R N 2.113 122.666 120.500 0.087 0.000 3.863 43 R HA -0.231 4.109 4.340 0.000 0.000 0.313 43 R C 0.953 177.175 176.300 -0.130 0.000 1.202 43 R CA 0.778 56.920 56.100 0.069 0.000 0.852 43 R CB -2.039 28.432 30.300 0.286 0.000 1.292 43 R HN 1.026 nan 8.270 nan 0.000 0.519 44 G N -0.799 107.939 108.800 -0.104 0.000 2.205 44 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 44 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 44 G C 0.160 174.928 174.900 -0.220 0.000 0.980 44 G CA 0.360 45.343 45.100 -0.196 0.000 0.632 44 G HN 0.327 nan 8.290 nan 0.000 0.533 45 F N 2.163 122.111 119.950 -0.003 0.000 2.600 45 F HA 0.457 4.984 4.527 0.000 0.000 0.345 45 F C 1.353 177.136 175.800 -0.028 0.000 1.271 45 F CA -0.458 57.538 58.000 -0.006 0.000 1.138 45 F CB 0.211 39.217 39.000 0.010 0.000 1.449 45 F HN -0.005 nan 8.300 nan 0.000 0.645 46 L N 3.624 124.900 121.223 0.089 0.000 2.416 46 L HA 0.336 4.676 4.340 0.000 0.000 0.272 46 L C -0.171 176.694 176.870 -0.008 0.000 1.161 46 L CA -0.465 54.366 54.840 -0.015 0.000 0.845 46 L CB 0.556 42.628 42.059 0.023 0.000 1.119 46 L HN 0.156 nan 8.230 nan 0.000 0.464 47 V N 3.503 123.315 119.914 -0.170 0.000 2.623 47 V HA 0.406 4.526 4.120 0.000 0.000 0.304 47 V C -0.923 175.026 176.094 -0.243 0.000 1.054 47 V CA -0.670 61.582 62.300 -0.080 0.000 0.882 47 V CB 1.672 33.479 31.823 -0.026 0.000 1.002 47 V HN 0.413 nan 8.190 nan 0.000 0.424 48 Y N 1.461 121.778 120.300 0.028 0.000 2.509 48 Y HA 0.769 5.319 4.550 0.000 0.000 0.341 48 Y C 0.542 176.451 175.900 0.016 0.000 1.038 48 Y CA -0.722 57.390 58.100 0.021 0.000 1.089 48 Y CB 2.541 41.014 38.460 0.021 0.000 1.241 48 Y HN 0.530 nan 8.280 nan 0.000 0.468 49 T N 1.345 115.997 114.554 0.164 0.000 2.921 49 T HA 0.743 5.093 4.350 0.000 0.000 0.297 49 T C -0.176 174.577 174.700 0.089 0.000 1.013 49 T CA -0.711 61.446 62.100 0.094 0.000 0.990 49 T CB 1.588 70.485 68.868 0.047 0.000 1.023 49 T HN 0.998 nan 8.240 nan 0.000 0.447 50 G N 1.976 110.819 108.800 0.072 0.000 2.664 50 G HA2 0.663 4.623 3.960 0.000 0.000 0.303 50 G HA3 0.663 4.623 3.960 0.000 0.000 0.303 50 G C -1.914 173.022 174.900 0.059 0.000 1.243 50 G CA -0.810 44.329 45.100 0.064 0.000 0.826 50 G HN 0.567 nan 8.290 nan 0.000 0.498 51 K N -0.755 119.683 120.400 0.064 0.000 2.318 51 K HA 0.594 4.914 4.320 0.000 0.000 0.249 51 K C -2.063 174.612 176.600 0.125 0.000 0.942 51 K CA -0.730 55.600 56.287 0.071 0.000 0.808 51 K CB 2.859 35.378 32.500 0.031 0.000 1.189 51 K HN 0.485 nan 8.250 nan 0.000 0.428 52 Y N 1.874 122.161 120.300 -0.022 0.000 2.386 52 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 52 Y C -0.495 175.386 175.900 -0.032 0.000 1.002 52 Y CA -0.722 57.360 58.100 -0.030 0.000 1.068 52 Y CB 1.158 39.596 38.460 -0.037 0.000 1.203 52 Y HN 0.742 nan 8.280 nan 0.000 0.443 53 N N 3.875 122.276 118.700 -0.497 0.000 2.725 53 N HA -0.208 4.532 4.740 0.000 0.000 0.249 53 N C 0.915 176.347 175.510 -0.130 0.000 1.103 53 N CA 1.774 54.634 53.050 -0.316 0.000 0.707 53 N CB -1.228 37.120 38.487 -0.233 0.000 1.043 53 N HN 1.474 nan 8.380 nan 0.000 0.553 54 G N -1.076 107.666 108.800 -0.097 0.000 2.168 54 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 54 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 54 G C -0.125 174.766 174.900 -0.015 0.000 0.977 54 G CA 0.858 45.930 45.100 -0.047 0.000 0.659 54 G HN 0.598 nan 8.290 nan 0.000 0.533 55 E N 0.629 120.834 120.200 0.009 0.000 2.179 55 E HA 0.637 4.987 4.350 0.000 0.000 0.275 55 E C 0.359 176.984 176.600 0.041 0.000 0.945 55 E CA -0.240 56.175 56.400 0.026 0.000 0.792 55 E CB 0.820 30.544 29.700 0.040 0.000 1.125 55 E HN 0.090 nan 8.360 nan 0.000 0.397 56 T N 2.873 117.441 114.554 0.022 0.000 2.851 56 T HA 0.455 4.805 4.350 0.000 0.000 0.298 56 T C -0.405 174.304 174.700 0.015 0.000 0.977 56 T CA -0.251 61.862 62.100 0.020 0.000 1.126 56 T CB 0.218 69.090 68.868 0.006 0.000 0.916 56 T HN 0.391 nan 8.240 nan 0.000 0.529 57 V N 0.264 120.191 119.914 0.022 0.000 3.216 57 V HA 0.910 5.030 4.120 0.000 0.000 0.302 57 V C -0.719 175.384 176.094 0.016 0.000 1.286 57 V CA -0.957 61.346 62.300 0.004 0.000 1.048 57 V CB 2.339 34.163 31.823 0.001 0.000 1.081 57 V HN 0.744 nan 8.190 nan 0.000 0.442 58 S N 1.389 117.092 115.700 0.006 0.000 2.568 58 S HA 0.837 5.307 4.470 0.000 0.000 0.293 58 S C -0.799 173.833 174.600 0.054 0.000 1.089 58 S CA -0.596 57.627 58.200 0.038 0.000 0.945 58 S CB 1.619 64.832 63.200 0.022 0.000 1.077 58 S HN 0.763 nan 8.310 nan 0.000 0.485 59 I N 1.954 122.588 120.570 0.107 0.000 2.418 59 I HA 0.649 4.819 4.170 0.000 0.000 0.287 59 I C -0.226 175.989 176.117 0.163 0.000 1.008 59 I CA -0.554 60.820 61.300 0.124 0.000 1.104 59 I CB 1.550 39.621 38.000 0.119 0.000 1.264 59 I HN 0.689 nan 8.210 nan 0.000 0.438 60 A N 4.113 127.016 122.820 0.139 0.000 2.380 60 A HA 0.833 5.153 4.320 0.000 0.000 0.315 60 A C -0.385 177.277 177.584 0.129 0.000 1.101 60 A CA -0.533 51.584 52.037 0.134 0.000 0.771 60 A CB 1.543 20.610 19.000 0.112 0.000 1.287 60 A HN 0.564 nan 8.150 nan 0.000 0.436 61 T N 1.196 115.839 114.554 0.150 0.000 2.845 61 T HA 0.434 4.784 4.350 0.000 0.000 0.288 61 T C 0.548 175.411 174.700 0.272 0.000 0.980 61 T CA 0.269 62.449 62.100 0.134 0.000 1.071 61 T CB 0.483 69.440 68.868 0.148 0.000 0.941 61 T HN 0.847 nan 8.240 nan 0.000 0.487 62 H N 0.307 119.501 119.070 0.207 0.000 2.893 62 H HA 0.543 5.099 4.556 0.000 0.000 0.270 62 H C 0.968 176.473 175.328 0.294 0.000 1.095 62 H CA -0.192 55.963 56.048 0.179 0.000 1.186 62 H CB -0.258 29.507 29.762 0.006 0.000 1.562 62 H HN 0.943 nan 8.280 nan 0.000 0.536 63 G N 0.803 109.774 108.800 0.284 0.000 2.698 63 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 63 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 63 G C -0.495 174.540 174.900 0.224 0.000 1.352 63 G CA -0.157 45.062 45.100 0.199 0.000 0.879 63 G HN 0.412 nan 8.290 nan 0.000 0.567 64 I N 1.964 122.602 120.570 0.114 0.000 2.336 64 I HA 0.593 4.763 4.170 0.000 0.000 0.292 64 I C 0.920 177.069 176.117 0.053 0.000 0.991 64 I CA 0.460 61.802 61.300 0.071 0.000 1.227 64 I CB 0.931 38.923 38.000 -0.013 0.000 1.366 64 I HN 2.057 nan 8.210 nan 0.000 0.466 65 G N 3.734 112.548 108.800 0.023 0.000 2.663 65 G HA2 -0.087 3.873 3.960 0.000 0.000 0.686 65 G HA3 -0.087 3.873 3.960 0.000 0.000 0.686 65 G C 0.541 175.401 174.900 -0.067 0.000 1.246 65 G CA -0.444 44.645 45.100 -0.019 0.000 0.795 65 G HN 0.946 nan 8.290 nan 0.000 0.627 66 G N 0.465 109.212 108.800 -0.089 0.000 2.491 66 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 66 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 66 G C 0.160 174.981 174.900 -0.131 0.000 1.180 66 G CA 2.147 47.160 45.100 -0.146 0.000 0.774 66 G HN 0.713 nan 8.290 nan 0.000 0.562 67 P HA -0.074 nan 4.420 nan 0.000 0.216 67 P C 2.257 179.517 177.300 -0.067 0.000 1.150 67 P CA 1.722 64.788 63.100 -0.057 0.000 0.837 67 P CB -0.033 31.655 31.700 -0.021 0.000 0.786 68 S N -1.075 114.602 115.700 -0.038 0.000 2.345 68 S HA -0.095 4.375 4.470 0.000 0.000 0.219 68 S C 1.840 176.382 174.600 -0.097 0.000 1.031 68 S CA 0.715 58.911 58.200 -0.008 0.000 0.984 68 S CB -0.962 62.316 63.200 0.130 0.000 0.874 68 S HN 0.001 nan 8.310 nan 0.000 0.451 69 I N 1.098 121.591 120.570 -0.128 0.000 2.493 69 I HA -0.089 4.081 4.170 0.000 0.000 0.254 69 I C 2.231 178.195 176.117 -0.256 0.000 1.160 69 I CA 1.085 62.237 61.300 -0.246 0.000 1.445 69 I CB -0.395 37.315 38.000 -0.483 0.000 1.086 69 I HN 0.401 nan 8.210 nan 0.000 0.433 70 A N 1.086 123.786 122.820 -0.199 0.000 1.873 70 A HA -0.167 4.153 4.320 0.000 0.000 0.215 70 A C 2.211 179.722 177.584 -0.121 0.000 1.186 70 A CA 1.548 53.501 52.037 -0.141 0.000 0.616 70 A CB -0.766 18.199 19.000 -0.058 0.000 0.823 70 A HN 0.483 nan 8.150 nan 0.000 0.442 71 I N -0.378 120.084 120.570 -0.180 0.000 2.179 71 I HA -0.217 3.953 4.170 0.000 0.000 0.242 71 I C 2.360 178.285 176.117 -0.319 0.000 1.088 71 I CA 1.181 62.322 61.300 -0.265 0.000 1.357 71 I CB -0.255 37.469 38.000 -0.460 0.000 1.051 71 I HN 0.159 nan 8.210 nan 0.000 0.409 72 V N 1.003 120.684 119.914 -0.389 0.000 2.343 72 V HA -0.273 3.847 4.120 0.000 0.000 0.247 72 V C 2.365 178.281 176.094 -0.297 0.000 1.051 72 V CA 1.649 63.715 62.300 -0.391 0.000 1.036 72 V CB -0.507 31.082 31.823 -0.391 0.000 0.654 72 V HN 0.361 nan 8.190 nan 0.000 0.451 73 L N -0.472 120.538 121.223 -0.354 0.000 2.046 73 L HA -0.151 4.189 4.340 0.000 0.000 0.208 73 L C 2.764 179.392 176.870 -0.403 0.000 1.077 73 L CA 1.444 55.934 54.840 -0.582 0.000 0.747 73 L CB -0.640 41.021 42.059 -0.664 0.000 0.896 73 L HN 0.351 nan 8.230 nan 0.000 0.432 74 E N 0.243 120.386 120.200 -0.095 0.000 2.051 74 E HA -0.216 4.134 4.350 0.000 0.000 0.192 74 E C 2.041 178.659 176.600 0.031 0.000 0.991 74 E CA 1.288 57.750 56.400 0.104 0.000 0.799 74 E CB -0.092 29.686 29.700 0.129 0.000 0.748 74 E HN 0.600 nan 8.360 nan 0.000 0.449 75 E N 0.578 120.753 120.200 -0.041 0.000 2.107 75 E HA -0.072 4.278 4.350 0.000 0.000 0.191 75 E C 2.395 178.978 176.600 -0.029 0.000 0.982 75 E CA 0.380 56.767 56.400 -0.021 0.000 0.809 75 E CB -0.059 29.621 29.700 -0.034 0.000 0.756 75 E HN 0.213 nan 8.360 nan 0.000 0.459 76 L N 0.720 121.905 121.223 -0.063 0.000 2.093 76 L HA -0.139 4.201 4.340 0.000 0.000 0.208 76 L C 2.597 179.454 176.870 -0.021 0.000 1.085 76 L CA 0.941 55.769 54.840 -0.021 0.000 0.755 76 L CB -0.445 41.645 42.059 0.051 0.000 0.904 76 L HN 0.129 nan 8.230 nan 0.000 0.435 77 A N -0.403 122.384 122.820 -0.054 0.000 1.969 77 A HA -0.190 4.130 4.320 0.000 0.000 0.218 77 A C 2.259 179.875 177.584 0.054 0.000 1.169 77 A CA 1.375 53.385 52.037 -0.045 0.000 0.635 77 A CB -0.398 18.562 19.000 -0.066 0.000 0.810 77 A HN 0.335 nan 8.150 nan 0.000 0.445 78 M N -0.705 118.933 119.600 0.063 0.000 2.296 78 M HA -0.011 4.469 4.480 0.000 0.000 0.265 78 M C 1.393 177.713 176.300 0.034 0.000 1.064 78 M CA 1.076 56.415 55.300 0.065 0.000 1.109 78 M CB -0.252 32.384 32.600 0.059 0.000 1.396 78 M HN 0.319 nan 8.290 nan 0.000 0.430 79 L N -0.975 120.255 121.223 0.012 0.000 2.591 79 L HA 0.156 4.497 4.340 0.000 0.000 0.228 79 L C 1.325 178.188 176.870 -0.012 0.000 1.133 79 L CA 0.369 55.209 54.840 -0.000 0.000 0.880 79 L CB -0.173 41.882 42.059 -0.008 0.000 1.033 79 L HN 0.593 nan 8.230 nan 0.000 0.450 80 G N -0.680 108.111 108.800 -0.015 0.000 2.229 80 G HA2 -0.169 3.791 3.960 0.000 0.000 0.189 80 G HA3 -0.169 3.791 3.960 0.000 0.000 0.189 80 G C 0.325 175.172 174.900 -0.089 0.000 1.000 80 G CA -0.205 44.876 45.100 -0.032 0.000 0.663 80 G HN 0.383 nan 8.290 nan 0.000 0.493 81 A N 0.472 123.204 122.820 -0.147 0.000 2.371 81 A HA 0.674 4.994 4.320 0.000 0.000 0.257 81 A C 0.809 178.123 177.584 -0.449 0.000 1.089 81 A CA 0.862 52.696 52.037 -0.338 0.000 0.794 81 A CB 0.314 19.058 19.000 -0.427 0.000 1.029 81 A HN 1.266 nan 8.150 nan 0.000 0.488 82 N N -0.716 117.652 118.700 -0.553 0.000 1.986 82 N HA 0.180 4.920 4.740 0.000 0.000 0.227 82 N C -1.130 174.169 175.510 -0.351 0.000 1.387 82 N CA 0.054 52.896 53.050 -0.346 0.000 0.810 82 N CB 0.588 39.064 38.487 -0.018 0.000 1.140 82 N HN 0.257 nan 8.380 nan 0.000 0.504 83 V N 1.423 120.950 119.914 -0.645 0.000 2.483 83 V HA 0.562 4.682 4.120 0.000 0.000 0.297 83 V C -1.540 174.205 176.094 -0.581 0.000 1.027 83 V CA -0.564 61.513 62.300 -0.372 0.000 0.855 83 V CB 1.015 32.724 31.823 -0.191 0.000 0.995 83 V HN 0.074 nan 8.190 nan 0.000 0.424 84 F N 4.871 124.820 119.950 -0.001 0.000 2.518 84 F HA 0.663 5.190 4.527 0.000 0.000 0.323 84 F C -0.077 175.755 175.800 0.054 0.000 1.129 84 F CA -0.633 57.366 58.000 -0.001 0.000 0.920 84 F CB 1.886 40.868 39.000 -0.030 0.000 1.160 84 F HN 0.216 nan 8.300 nan 0.000 0.440 85 I N 3.490 124.194 120.570 0.223 0.000 2.411 85 I HA 0.370 4.540 4.170 0.000 0.000 0.284 85 I C -0.230 176.012 176.117 0.207 0.000 1.012 85 I CA -0.704 60.705 61.300 0.183 0.000 1.119 85 I CB 1.796 39.855 38.000 0.098 0.000 1.261 85 I HN 0.592 nan 8.210 nan 0.000 0.448 86 R N 5.437 126.069 120.500 0.219 0.000 2.390 86 R HA 0.240 4.580 4.340 0.000 0.000 0.291 86 R C -1.647 174.829 176.300 0.294 0.000 1.070 86 R CA -0.158 56.079 56.100 0.228 0.000 1.014 86 R CB 0.822 31.210 30.300 0.146 0.000 1.007 86 R HN 0.503 nan 8.270 nan 0.000 0.466 87 Y N 3.814 124.188 120.300 0.123 0.000 2.402 87 Y HA 0.511 5.061 4.550 0.000 0.000 0.325 87 Y C -0.631 175.331 175.900 0.103 0.000 1.009 87 Y CA -0.609 57.559 58.100 0.114 0.000 1.278 87 Y CB 1.222 39.742 38.460 0.100 0.000 1.105 87 Y HN 0.795 nan 8.280 nan 0.000 0.476 88 G N 1.970 110.744 108.800 -0.044 0.000 3.135 88 G HA2 0.587 4.547 3.960 0.000 0.000 0.278 88 G HA3 0.587 4.547 3.960 0.000 0.000 0.278 88 G C -0.931 173.885 174.900 -0.140 0.000 1.302 88 G CA -0.573 44.456 45.100 -0.118 0.000 0.880 88 G HN 0.543 nan 8.290 nan 0.000 0.574 89 T N -2.968 111.540 114.554 -0.076 0.000 2.950 89 T HA 0.744 5.094 4.350 0.000 0.000 0.288 89 T C -0.336 174.364 174.700 0.000 0.000 1.035 89 T CA -0.510 61.562 62.100 -0.046 0.000 1.028 89 T CB 2.003 70.845 68.868 -0.044 0.000 1.109 89 T HN 0.912 nan 8.240 nan 0.000 0.514 90 T N -0.936 113.625 114.554 0.012 0.000 2.769 90 T HA 0.654 5.004 4.350 0.000 0.000 0.306 90 T C -0.910 173.804 174.700 0.024 0.000 1.400 90 T CA -0.384 61.731 62.100 0.026 0.000 1.007 90 T CB 1.311 70.197 68.868 0.029 0.000 1.392 90 T HN 1.186 nan 8.240 nan 0.000 0.500 91 G N 1.129 109.944 108.800 0.026 0.000 2.417 91 G HA2 0.669 4.629 3.960 0.000 0.000 0.320 91 G HA3 0.669 4.629 3.960 0.000 0.000 0.320 91 G C -0.103 174.804 174.900 0.012 0.000 1.204 91 G CA -0.165 44.946 45.100 0.018 0.000 0.923 91 G HN 0.969 nan 8.290 nan 0.000 0.466 92 A N 2.073 124.879 122.820 -0.022 0.000 2.407 92 A HA 0.537 4.857 4.320 0.000 0.000 0.248 92 A C 0.878 178.433 177.584 -0.048 0.000 1.082 92 A CA -0.369 51.627 52.037 -0.068 0.000 0.785 92 A CB 0.471 19.385 19.000 -0.143 0.000 1.020 92 A HN 0.732 nan 8.150 nan 0.000 0.489 93 L N 1.987 123.171 121.223 -0.065 0.000 2.728 93 L HA 0.188 4.528 4.340 0.000 0.000 0.238 93 L C -0.233 176.578 176.870 -0.098 0.000 1.143 93 L CA 0.015 54.835 54.840 -0.032 0.000 0.937 93 L CB 0.044 42.108 42.059 0.009 0.000 1.225 93 L HN 0.619 nan 8.230 nan 0.000 0.507 94 V N -4.363 115.418 119.914 -0.221 0.000 2.735 94 V HA 0.453 4.573 4.120 0.000 0.000 0.310 94 V C -1.902 173.971 176.094 -0.368 0.000 1.061 94 V CA -1.589 60.513 62.300 -0.330 0.000 0.913 94 V CB 1.671 33.126 31.823 -0.614 0.000 1.005 94 V HN -0.175 nan 8.190 nan 0.000 0.428 95 P HA -0.156 nan 4.420 nan 0.000 0.220 95 P C 1.174 178.415 177.300 -0.098 0.000 1.148 95 P CA 1.599 64.633 63.100 -0.111 0.000 0.803 95 P CB -0.080 31.615 31.700 -0.008 0.000 0.782 96 Y N -1.136 119.120 120.300 -0.074 0.000 2.529 96 Y HA 0.349 4.899 4.550 0.000 0.000 0.290 96 Y C 0.936 176.752 175.900 -0.141 0.000 1.177 96 Y CA -0.962 57.092 58.100 -0.078 0.000 1.305 96 Y CB -1.181 37.248 38.460 -0.052 0.000 1.047 96 Y HN -0.214 nan 8.280 nan 0.000 0.522 97 I N 2.948 123.288 120.570 -0.384 0.000 2.304 97 I HA 0.143 4.313 4.170 0.000 0.000 0.291 97 I C -0.483 175.560 176.117 -0.124 0.000 1.018 97 I CA -0.517 60.574 61.300 -0.349 0.000 1.260 97 I CB 0.537 38.190 38.000 -0.579 0.000 1.390 97 I HN 0.181 nan 8.210 nan 0.000 0.475 98 N N 6.824 125.522 118.700 -0.003 0.000 2.513 98 N HA 0.384 5.124 4.740 0.000 0.000 0.274 98 N C -0.277 175.222 175.510 -0.018 0.000 1.189 98 N CA -0.517 52.531 53.050 -0.002 0.000 0.975 98 N CB 1.369 39.872 38.487 0.026 0.000 1.157 98 N HN 0.397 nan 8.380 nan 0.000 0.465 99 L N 0.318 121.520 121.223 -0.034 0.000 2.483 99 L HA 0.121 4.461 4.340 0.000 0.000 0.276 99 L C 1.669 178.503 176.870 -0.061 0.000 1.213 99 L CA 0.229 55.045 54.840 -0.040 0.000 0.843 99 L CB 0.024 42.068 42.059 -0.026 0.000 1.107 99 L HN 0.875 nan 8.230 nan 0.000 0.487 100 G N 1.187 109.931 108.800 -0.093 0.000 2.225 100 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 100 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 100 G C 0.300 174.996 174.900 -0.339 0.000 0.988 100 G CA -0.014 44.991 45.100 -0.158 0.000 0.625 100 G HN 0.660 nan 8.290 nan 0.000 0.527 101 E N -0.755 119.311 120.200 -0.222 0.000 2.385 101 E HA 0.577 4.927 4.350 0.000 0.000 0.254 101 E C -0.457 175.943 176.600 -0.333 0.000 1.228 101 E CA -0.395 55.878 56.400 -0.211 0.000 0.956 101 E CB 0.492 30.277 29.700 0.143 0.000 1.116 101 E HN 0.393 nan 8.360 nan 0.000 0.507 102 Y N -0.551 119.922 120.300 0.287 0.000 2.524 102 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 102 Y C -0.091 175.959 175.900 0.249 0.000 1.012 102 Y CA -0.818 57.430 58.100 0.247 0.000 1.068 102 Y CB 1.256 39.860 38.460 0.240 0.000 1.249 102 Y HN 0.213 nan 8.280 nan 0.000 0.468 103 I N 3.564 124.321 120.570 0.311 0.000 2.439 103 I HA 0.355 4.525 4.170 0.000 0.000 0.285 103 I C -0.998 175.194 176.117 0.125 0.000 1.021 103 I CA -0.464 60.980 61.300 0.240 0.000 1.091 103 I CB 1.402 39.512 38.000 0.183 0.000 1.242 103 I HN 0.463 nan 8.210 nan 0.000 0.439 104 I N 7.010 127.628 120.570 0.080 0.000 2.297 104 I HA 0.211 4.381 4.170 0.000 0.000 0.291 104 I C -0.032 176.129 176.117 0.073 0.000 1.033 104 I CA -0.719 60.566 61.300 -0.026 0.000 1.253 104 I CB 1.255 39.148 38.000 -0.178 0.000 1.396 104 I HN 0.201 nan 8.210 nan 0.000 0.476 105 V N 5.733 125.715 119.914 0.115 0.000 2.572 105 V HA 0.042 4.162 4.120 0.000 0.000 0.291 105 V C 1.285 177.455 176.094 0.126 0.000 1.039 105 V CA 0.148 62.556 62.300 0.181 0.000 1.055 105 V CB 0.936 32.947 31.823 0.312 0.000 0.969 105 V HN 0.915 nan 8.190 nan 0.000 0.482 106 T N 0.157 114.782 114.554 0.118 0.000 3.023 106 T HA 0.518 4.868 4.350 0.000 0.000 0.253 106 T C 0.604 175.335 174.700 0.052 0.000 1.038 106 T CA 0.373 62.507 62.100 0.055 0.000 0.962 106 T CB 0.578 69.495 68.868 0.082 0.000 1.018 106 T HN 1.166 nan 8.240 nan 0.000 0.521 107 G N -0.029 108.871 108.800 0.167 0.000 2.387 107 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 107 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 107 G C -2.098 173.005 174.900 0.338 0.000 1.509 107 G CA -0.396 44.839 45.100 0.224 0.000 0.806 107 G HN 0.601 nan 8.290 nan 0.000 0.546 108 A N 0.231 123.269 122.820 0.363 0.000 2.359 108 A HA 0.860 5.180 4.320 0.000 0.000 0.303 108 A C 0.032 177.793 177.584 0.295 0.000 1.066 108 A CA -0.344 51.858 52.037 0.276 0.000 0.730 108 A CB 1.559 20.673 19.000 0.191 0.000 1.211 108 A HN 1.227 nan 8.150 nan 0.000 0.439 109 S N 0.876 116.722 115.700 0.243 0.000 2.616 109 S HA 0.804 5.274 4.470 0.000 0.000 0.277 109 S C -0.734 174.052 174.600 0.310 0.000 1.234 109 S CA -0.133 58.216 58.200 0.249 0.000 1.028 109 S CB 0.632 63.986 63.200 0.257 0.000 0.988 109 S HN 1.021 nan 8.310 nan 0.000 0.522 110 Y N -1.169 119.185 120.300 0.089 0.000 2.677 110 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 110 Y C -1.225 174.735 175.900 0.099 0.000 1.196 110 Y CA -1.379 56.739 58.100 0.030 0.000 1.059 110 Y CB 0.495 38.807 38.460 -0.247 0.000 1.315 110 Y HN 0.389 nan 8.280 nan 0.000 0.455 111 N N 2.741 121.598 118.700 0.262 0.000 2.479 111 N HA 0.092 4.832 4.740 0.000 0.000 0.285 111 N C -0.520 175.070 175.510 0.133 0.000 1.075 111 N CA -0.488 52.669 53.050 0.178 0.000 0.967 111 N CB 1.554 40.213 38.487 0.287 0.000 1.137 111 N HN 0.796 nan 8.380 nan 0.000 0.472 112 Q N 1.634 121.454 119.800 0.032 0.000 2.474 112 Q HA 0.326 4.666 4.340 0.000 0.000 0.256 112 Q C 0.236 176.351 176.000 0.192 0.000 1.048 112 Q CA 0.197 56.059 55.803 0.098 0.000 0.922 112 Q CB 0.540 29.301 28.738 0.038 0.000 1.288 112 Q HN 0.791 nan 8.270 nan 0.000 0.484 113 G N 0.322 109.288 108.800 0.277 0.000 2.318 113 G HA2 0.221 4.181 3.960 0.000 0.000 0.367 113 G HA3 0.221 4.181 3.960 0.000 0.000 0.367 113 G C 0.455 175.576 174.900 0.367 0.000 1.260 113 G CA 0.126 45.380 45.100 0.257 0.000 1.055 113 G HN 1.336 nan 8.290 nan 0.000 0.484 114 G N -0.229 108.726 108.800 0.258 0.000 2.738 114 G HA2 -0.288 3.672 3.960 0.000 0.000 0.391 114 G HA3 -0.288 3.672 3.960 0.000 0.000 0.391 114 G C 1.807 176.837 174.900 0.217 0.000 1.049 114 G CA 2.569 47.803 45.100 0.224 0.000 0.855 114 G HN 1.987 nan 8.290 nan 0.000 0.757 115 L N -0.442 120.851 121.223 0.118 0.000 2.043 115 L HA -0.049 4.292 4.340 0.000 0.000 0.212 115 L C 2.914 179.784 176.870 0.001 0.000 1.075 115 L CA 2.685 57.510 54.840 -0.025 0.000 0.752 115 L CB -0.341 41.586 42.059 -0.221 0.000 0.891 115 L HN 0.447 nan 8.230 nan 0.000 0.432 116 F N -1.527 118.523 119.950 0.166 0.000 2.186 116 F HA -0.224 4.303 4.527 0.000 0.000 0.299 116 F C 2.330 178.259 175.800 0.215 0.000 1.090 116 F CA 1.556 59.655 58.000 0.166 0.000 1.307 116 F CB -0.878 38.212 39.000 0.150 0.000 1.019 116 F HN 0.141 nan 8.300 nan 0.000 0.489 117 Y N 1.105 121.568 120.300 0.273 0.000 2.242 117 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 117 Y C 2.319 178.278 175.900 0.098 0.000 1.137 117 Y CA 1.482 59.685 58.100 0.170 0.000 1.181 117 Y CB -0.669 37.873 38.460 0.136 0.000 0.989 117 Y HN 0.092 nan 8.280 nan 0.000 0.527 118 Q N -1.527 118.264 119.800 -0.015 0.000 2.119 118 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 118 Q C 1.789 177.657 176.000 -0.219 0.000 0.972 118 Q CA 1.792 57.472 55.803 -0.205 0.000 0.847 118 Q CB -0.233 28.394 28.738 -0.185 0.000 0.903 118 Q HN 0.557 nan 8.270 nan 0.000 0.433 119 Y N -0.225 120.013 120.300 -0.103 0.000 2.269 119 Y HA -0.035 4.515 4.550 0.000 0.000 0.294 119 Y C 1.832 177.687 175.900 -0.074 0.000 1.120 119 Y CA 0.775 58.815 58.100 -0.100 0.000 1.159 119 Y CB 0.224 38.612 38.460 -0.120 0.000 1.024 119 Y HN 0.014 nan 8.280 nan 0.000 0.532 120 L N -1.110 120.198 121.223 0.142 0.000 2.446 120 L HA 0.026 4.366 4.340 0.000 0.000 0.219 120 L C 0.975 177.859 176.870 0.022 0.000 1.116 120 L CA 0.634 55.534 54.840 0.100 0.000 0.844 120 L CB -0.137 42.024 42.059 0.172 0.000 0.970 120 L HN 0.148 nan 8.230 nan 0.000 0.457 121 R N -0.408 120.032 120.500 -0.099 0.000 3.840 121 R HA -0.183 4.157 4.340 0.000 0.000 0.464 121 R C -0.266 175.978 176.300 -0.093 0.000 0.986 121 R CA 1.335 57.306 56.100 -0.215 0.000 1.305 121 R CB -1.593 28.643 30.300 -0.107 0.000 1.950 121 R HN 0.650 nan 8.270 nan 0.000 0.526 122 D N -2.072 118.395 120.400 0.112 0.000 2.768 122 D HA 0.119 4.759 4.640 0.000 0.000 0.327 122 D C -0.613 175.895 176.300 0.347 0.000 1.302 122 D CA -0.848 53.327 54.000 0.291 0.000 0.897 122 D CB -0.053 40.847 40.800 0.167 0.000 1.420 122 D HN -0.105 nan 8.370 nan 0.000 0.494 123 N N -0.582 118.269 118.700 0.252 0.000 2.279 123 N HA 0.348 5.088 4.740 0.000 0.000 0.226 123 N C -0.095 175.497 175.510 0.137 0.000 1.126 123 N CA -0.157 53.011 53.050 0.197 0.000 0.846 123 N CB 0.783 39.339 38.487 0.115 0.000 1.050 123 N HN 0.538 nan 8.380 nan 0.000 0.502 124 A N 0.331 123.232 122.820 0.135 0.000 2.483 124 A HA 0.101 4.421 4.320 0.000 0.000 0.238 124 A C 0.490 178.142 177.584 0.112 0.000 1.070 124 A CA -0.002 52.094 52.037 0.100 0.000 0.770 124 A CB 0.244 19.299 19.000 0.091 0.000 1.008 124 A HN 0.404 nan 8.150 nan 0.000 0.497 125 C N 3.625 122.966 119.300 0.068 0.000 2.210 125 C HA 0.362 4.822 4.460 0.000 0.000 0.377 125 C C 0.594 175.654 174.990 0.116 0.000 1.037 125 C CA -0.665 58.390 59.018 0.062 0.000 1.405 125 C CB -1.980 25.738 27.740 -0.038 0.000 1.802 125 C HN 0.550 nan 8.230 nan 0.000 0.495 126 V N 3.826 123.854 119.914 0.189 0.000 2.572 126 V HA 0.261 4.381 4.120 0.000 0.000 0.291 126 V C 1.025 177.230 176.094 0.185 0.000 1.039 126 V CA -0.174 62.222 62.300 0.160 0.000 1.055 126 V CB 0.608 32.525 31.823 0.157 0.000 0.969 126 V HN 0.904 nan 8.190 nan 0.000 0.482 127 A N 4.167 127.064 122.820 0.128 0.000 2.537 127 A HA 0.217 4.537 4.320 0.000 0.000 0.260 127 A C 0.788 178.466 177.584 0.157 0.000 1.082 127 A CA 0.422 52.536 52.037 0.129 0.000 0.765 127 A CB -0.001 19.045 19.000 0.077 0.000 1.019 127 A HN 0.858 nan 8.150 nan 0.000 0.507 128 S N 2.823 118.656 115.700 0.223 0.000 2.921 128 S HA 0.494 4.964 4.470 0.000 0.000 0.244 128 S C 0.261 175.025 174.600 0.274 0.000 1.291 128 S CA 0.046 58.410 58.200 0.272 0.000 1.010 128 S CB -0.695 62.693 63.200 0.314 0.000 1.255 128 S HN 1.075 nan 8.310 nan 0.000 0.492 129 T N 2.269 116.872 114.554 0.082 0.000 2.916 129 T HA 0.729 5.079 4.350 0.000 0.000 0.292 129 T C -3.126 171.239 174.700 -0.560 0.000 1.055 129 T CA -2.066 59.913 62.100 -0.202 0.000 1.009 129 T CB 1.927 70.746 68.868 -0.081 0.000 1.118 129 T HN 0.301 nan 8.240 nan 0.000 0.497 130 P HA 0.310 nan 4.420 nan 0.000 0.280 130 P C -0.794 176.358 177.300 -0.247 0.000 1.272 130 P CA -0.348 62.277 63.100 -0.791 0.000 0.819 130 P CB 0.587 31.766 31.700 -0.868 0.000 1.122 131 D N -0.340 120.001 120.400 -0.098 0.000 2.450 131 D HA -0.053 4.587 4.640 0.000 0.000 0.247 131 D C 0.966 177.284 176.300 0.029 0.000 1.162 131 D CA -0.102 53.904 54.000 0.010 0.000 0.879 131 D CB -0.066 40.759 40.800 0.042 0.000 1.163 131 D HN 0.189 nan 8.370 nan 0.000 0.472 132 F N 3.445 123.361 119.950 -0.058 0.000 2.069 132 F HA -0.152 4.375 4.527 0.000 0.000 0.298 132 F C 1.806 177.588 175.800 -0.031 0.000 1.113 132 F CA 1.702 59.675 58.000 -0.046 0.000 1.214 132 F CB -0.090 38.892 39.000 -0.031 0.000 0.978 132 F HN 0.567 nan 8.300 nan 0.000 0.474 133 E N 0.278 120.452 120.200 -0.044 0.000 2.051 133 E HA -0.235 4.115 4.350 0.000 0.000 0.192 133 E C 2.454 178.964 176.600 -0.151 0.000 0.991 133 E CA 1.422 57.740 56.400 -0.138 0.000 0.799 133 E CB -0.516 29.190 29.700 0.011 0.000 0.748 133 E HN 0.438 nan 8.360 nan 0.000 0.449 134 L N 0.915 122.091 121.223 -0.079 0.000 2.079 134 L HA -0.198 4.142 4.340 0.000 0.000 0.210 134 L C 2.383 179.194 176.870 -0.098 0.000 1.081 134 L CA 1.301 56.104 54.840 -0.062 0.000 0.752 134 L CB -0.374 41.677 42.059 -0.014 0.000 0.896 134 L HN 0.250 nan 8.230 nan 0.000 0.433 135 T N -0.537 113.934 114.554 -0.138 0.000 2.777 135 T HA -0.139 4.211 4.350 0.000 0.000 0.266 135 T C 1.639 176.219 174.700 -0.200 0.000 1.040 135 T CA 1.256 63.264 62.100 -0.154 0.000 1.141 135 T CB -0.189 68.585 68.868 -0.157 0.000 0.868 135 T HN 0.326 nan 8.240 nan 0.000 0.444 136 N N 1.054 119.579 118.700 -0.292 0.000 2.244 136 N HA -0.016 4.724 4.740 0.000 0.000 0.183 136 N C 1.813 177.221 175.510 -0.170 0.000 1.016 136 N CA 0.847 53.733 53.050 -0.272 0.000 0.866 136 N CB -0.089 38.163 38.487 -0.392 0.000 0.980 136 N HN 0.463 nan 8.380 nan 0.000 0.430 137 K N 0.620 120.936 120.400 -0.140 0.000 2.057 137 K HA -0.002 4.318 4.320 0.000 0.000 0.206 137 K C 2.096 178.655 176.600 -0.069 0.000 1.050 137 K CA 0.601 56.835 56.287 -0.087 0.000 0.935 137 K CB -0.126 32.335 32.500 -0.065 0.000 0.715 137 K HN 0.124 nan 8.250 nan 0.000 0.439 138 L N 0.708 121.884 121.223 -0.078 0.000 2.046 138 L HA -0.206 4.134 4.340 0.000 0.000 0.208 138 L C 2.352 179.165 176.870 -0.095 0.000 1.077 138 L CA 0.966 55.779 54.840 -0.044 0.000 0.747 138 L CB -0.406 41.593 42.059 -0.102 0.000 0.896 138 L HN -0.002 nan 8.230 nan 0.000 0.432 139 V N -0.681 119.105 119.914 -0.212 0.000 2.343 139 V HA -0.310 3.810 4.120 0.000 0.000 0.247 139 V C 2.524 178.513 176.094 -0.176 0.000 1.051 139 V CA 2.373 64.475 62.300 -0.329 0.000 1.036 139 V CB -0.728 30.971 31.823 -0.206 0.000 0.654 139 V HN 0.489 nan 8.190 nan 0.000 0.451 140 T N -0.418 114.084 114.554 -0.086 0.000 2.746 140 T HA -0.173 4.177 4.350 0.000 0.000 0.267 140 T C 2.154 176.839 174.700 -0.024 0.000 1.039 140 T CA 1.859 63.937 62.100 -0.037 0.000 1.142 140 T CB -0.241 68.604 68.868 -0.038 0.000 0.866 140 T HN 0.496 nan 8.240 nan 0.000 0.444 141 S N 0.843 116.529 115.700 -0.024 0.000 2.368 141 S HA -0.021 4.449 4.470 0.000 0.000 0.225 141 S C 1.683 176.222 174.600 -0.103 0.000 1.030 141 S CA 1.007 59.173 58.200 -0.056 0.000 0.999 141 S CB -0.462 62.699 63.200 -0.065 0.000 0.844 141 S HN 0.393 nan 8.310 nan 0.000 0.459 142 F N 2.339 122.150 119.950 -0.231 0.000 2.186 142 F HA -0.096 4.431 4.527 0.000 0.000 0.299 142 F C 2.838 178.605 175.800 -0.055 0.000 1.090 142 F CA 1.181 59.044 58.000 -0.229 0.000 1.307 142 F CB -0.695 38.046 39.000 -0.432 0.000 1.019 142 F HN 0.235 nan 8.300 nan 0.000 0.489 143 S N -0.432 115.361 115.700 0.155 0.000 2.406 143 S HA -0.142 4.328 4.470 0.000 0.000 0.228 143 S C 1.848 176.503 174.600 0.092 0.000 1.020 143 S CA 0.754 59.087 58.200 0.222 0.000 0.965 143 S CB -0.475 62.862 63.200 0.229 0.000 0.798 143 S HN 0.354 nan 8.310 nan 0.000 0.488 144 K N 0.684 121.101 120.400 0.029 0.000 2.211 144 K HA 0.143 4.463 4.320 0.000 0.000 0.203 144 K C 1.832 178.418 176.600 -0.023 0.000 1.050 144 K CA 0.562 56.848 56.287 -0.003 0.000 0.945 144 K CB -0.018 32.468 32.500 -0.024 0.000 0.732 144 K HN 0.197 nan 8.250 nan 0.000 0.451 145 R N 0.956 121.423 120.500 -0.054 0.000 2.334 145 R HA 0.087 4.427 4.340 0.000 0.000 0.220 145 R C -0.121 176.168 176.300 -0.019 0.000 0.917 145 R CA 0.027 56.078 56.100 -0.081 0.000 1.073 145 R CB -0.279 29.896 30.300 -0.209 0.000 1.056 145 R HN 0.247 nan 8.270 nan 0.000 0.506 146 N N 1.238 119.958 118.700 0.033 0.000 2.714 146 N HA -0.199 4.541 4.740 0.000 0.000 0.252 146 N C -0.725 174.848 175.510 0.106 0.000 1.014 146 N CA 0.826 53.917 53.050 0.068 0.000 0.735 146 N CB -1.070 37.442 38.487 0.040 0.000 0.924 146 N HN 0.261 nan 8.380 nan 0.000 0.540 147 L N -0.101 121.224 121.223 0.169 0.000 2.334 147 L HA 0.373 4.713 4.340 0.000 0.000 0.275 147 L C 0.817 177.911 176.870 0.372 0.000 1.036 147 L CA -0.928 54.078 54.840 0.277 0.000 0.807 147 L CB 1.199 43.394 42.059 0.226 0.000 1.231 147 L HN -0.113 nan 8.230 nan 0.000 0.438 148 K N 2.803 123.413 120.400 0.349 0.000 2.285 148 K HA 0.315 4.635 4.320 0.000 0.000 0.286 148 K C -1.216 175.550 176.600 0.276 0.000 1.072 148 K CA 0.008 56.389 56.287 0.157 0.000 0.913 148 K CB 0.092 32.644 32.500 0.087 0.000 1.067 148 K HN 0.382 nan 8.250 nan 0.000 0.479 149 Y N 1.685 121.982 120.300 -0.004 0.000 2.609 149 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 149 Y C -1.498 174.227 175.900 -0.292 0.000 1.058 149 Y CA -1.420 56.689 58.100 0.015 0.000 1.055 149 Y CB 0.954 39.441 38.460 0.045 0.000 1.292 149 Y HN 0.376 nan 8.280 nan 0.000 0.476 150 Y N 0.332 120.782 120.300 0.249 0.000 2.536 150 Y HA 0.705 5.255 4.550 0.000 0.000 0.347 150 Y C -0.880 175.170 175.900 0.250 0.000 1.000 150 Y CA -1.500 56.705 58.100 0.175 0.000 1.051 150 Y CB 2.390 40.950 38.460 0.167 0.000 1.259 150 Y HN 0.556 nan 8.280 nan 0.000 0.468 151 V N 1.761 121.881 119.914 0.344 0.000 2.448 151 V HA 0.955 5.075 4.120 0.000 0.000 0.295 151 V C 0.064 176.282 176.094 0.206 0.000 1.025 151 V CA -0.252 62.196 62.300 0.246 0.000 0.859 151 V CB 1.025 32.972 31.823 0.207 0.000 0.988 151 V HN 0.992 nan 8.190 nan 0.000 0.431 152 G N 3.596 112.500 108.800 0.173 0.000 2.342 152 G HA2 0.292 4.252 3.960 0.000 0.000 0.297 152 G HA3 0.292 4.252 3.960 0.000 0.000 0.297 152 G C -1.704 173.283 174.900 0.144 0.000 1.313 152 G CA -0.856 44.336 45.100 0.153 0.000 0.830 152 G HN 0.462 nan 8.290 nan 0.000 0.506 153 N N -0.617 118.166 118.700 0.138 0.000 2.493 153 N HA 0.647 5.387 4.740 0.000 0.000 0.275 153 N C 0.171 175.764 175.510 0.139 0.000 1.186 153 N CA -0.071 53.069 53.050 0.150 0.000 0.978 153 N CB 1.832 40.407 38.487 0.147 0.000 1.184 153 N HN 1.062 nan 8.380 nan 0.000 0.487 154 V N -1.915 118.085 119.914 0.143 0.000 3.040 154 V HA 0.638 4.758 4.120 0.000 0.000 0.312 154 V C -0.943 175.207 176.094 0.093 0.000 1.115 154 V CA -1.104 61.257 62.300 0.102 0.000 0.998 154 V CB 1.822 33.684 31.823 0.064 0.000 1.042 154 V HN 0.453 nan 8.190 nan 0.000 0.433 155 F N 2.224 122.079 119.950 -0.158 0.000 2.405 155 F HA 0.740 5.267 4.527 0.000 0.000 0.355 155 F C 0.361 176.004 175.800 -0.262 0.000 1.121 155 F CA -0.529 57.249 58.000 -0.370 0.000 1.112 155 F CB 1.442 39.910 39.000 -0.885 0.000 1.126 155 F HN 0.588 nan 8.300 nan 0.000 0.481 156 S N 4.862 120.094 115.700 -0.780 0.000 2.409 156 S HA 0.229 4.699 4.470 0.000 0.000 0.308 156 S C 0.006 173.936 174.600 -1.116 0.000 1.080 156 S CA -0.443 57.343 58.200 -0.690 0.000 1.081 156 S CB 0.340 63.361 63.200 -0.300 0.000 1.009 156 S HN 0.743 nan 8.310 nan 0.000 0.502 157 S N 1.782 116.804 115.700 -1.130 0.000 2.617 157 S HA 0.235 4.705 4.470 0.000 0.000 0.269 157 S C 0.361 174.823 174.600 -0.230 0.000 1.292 157 S CA -0.548 57.202 58.200 -0.750 0.000 1.010 157 S CB 0.572 63.583 63.200 -0.315 0.000 0.944 157 S HN 0.620 nan 8.310 nan 0.000 0.536 158 D N 1.391 121.769 120.400 -0.037 0.000 2.449 158 D HA 0.257 4.897 4.640 0.000 0.000 0.210 158 D C -0.098 176.249 176.300 0.078 0.000 1.094 158 D CA 0.274 54.297 54.000 0.038 0.000 0.846 158 D CB 0.642 41.499 40.800 0.095 0.000 1.003 158 D HN 0.504 nan 8.370 nan 0.000 0.504 159 A N 0.606 123.483 122.820 0.094 0.000 2.586 159 A HA 0.280 4.600 4.320 0.000 0.000 0.320 159 A C 0.269 177.894 177.584 0.069 0.000 1.281 159 A CA -0.647 51.458 52.037 0.114 0.000 0.775 159 A CB -0.049 19.027 19.000 0.126 0.000 1.122 159 A HN -0.014 nan 8.150 nan 0.000 0.470 160 F N 1.759 121.650 119.950 -0.099 0.000 2.120 160 F HA -0.235 4.292 4.527 0.000 0.000 0.300 160 F C 1.133 176.700 175.800 -0.388 0.000 1.095 160 F CA 2.393 60.228 58.000 -0.275 0.000 1.249 160 F CB -0.017 38.771 39.000 -0.354 0.000 0.995 160 F HN 0.680 nan 8.300 nan 0.000 0.480 161 Y N -0.113 120.257 120.300 0.117 0.000 2.493 161 Y HA 0.452 5.002 4.550 0.000 0.000 0.275 161 Y C 0.978 176.856 175.900 -0.036 0.000 1.183 161 Y CA -0.303 57.807 58.100 0.018 0.000 1.258 161 Y CB -0.625 37.901 38.460 0.110 0.000 1.108 161 Y HN 0.038 nan 8.280 nan 0.000 0.521 162 A N 1.722 124.573 122.820 0.052 0.000 2.488 162 A HA 0.148 4.468 4.320 0.000 0.000 0.249 162 A C 0.240 177.815 177.584 -0.015 0.000 1.083 162 A CA -0.545 51.522 52.037 0.049 0.000 0.768 162 A CB -0.107 18.941 19.000 0.079 0.000 1.017 162 A HN 0.515 nan 8.150 nan 0.000 0.496 163 E N 1.735 121.950 120.200 0.024 0.000 2.331 163 E HA 0.474 4.824 4.350 0.000 0.000 0.272 163 E C -1.220 175.408 176.600 0.046 0.000 1.036 163 E CA -0.619 55.788 56.400 0.011 0.000 0.864 163 E CB 1.267 30.982 29.700 0.026 0.000 1.035 163 E HN 0.412 nan 8.360 nan 0.000 0.408 164 D N 2.305 122.739 120.400 0.057 0.000 2.312 164 D HA -0.020 4.620 4.640 0.000 0.000 0.229 164 D C -0.034 176.337 176.300 0.117 0.000 1.337 164 D CA -0.385 53.688 54.000 0.123 0.000 0.964 164 D CB 1.033 41.996 40.800 0.272 0.000 1.456 164 D HN 0.715 nan 8.370 nan 0.000 0.547 165 E N 1.890 122.130 120.200 0.067 0.000 2.510 165 E HA -0.176 4.174 4.350 0.000 0.000 0.202 165 E C 0.582 177.214 176.600 0.053 0.000 1.072 165 E CA 0.879 57.310 56.400 0.052 0.000 0.883 165 E CB 0.453 30.169 29.700 0.027 0.000 0.818 165 E HN 0.299 nan 8.360 nan 0.000 0.548 166 E N -1.349 118.888 120.200 0.061 0.000 2.630 166 E HA 0.090 4.440 4.350 0.000 0.000 0.218 166 E C 0.537 177.149 176.600 0.020 0.000 0.977 166 E CA -0.298 56.109 56.400 0.011 0.000 1.038 166 E CB -0.102 29.568 29.700 -0.050 0.000 1.051 166 E HN 0.208 nan 8.360 nan 0.000 0.487 167 F N 0.530 120.467 119.950 -0.022 0.000 2.021 167 F HA -0.358 4.169 4.527 0.000 0.000 0.297 167 F C 1.845 177.688 175.800 0.071 0.000 1.152 167 F CA 2.264 60.294 58.000 0.050 0.000 1.201 167 F CB -0.701 38.361 39.000 0.103 0.000 0.951 167 F HN -0.027 nan 8.300 nan 0.000 0.504 168 V N 0.207 120.227 119.914 0.177 0.000 2.324 168 V HA -0.365 3.755 4.120 0.000 0.000 0.250 168 V C 2.338 178.395 176.094 -0.062 0.000 1.060 168 V CA 2.441 64.772 62.300 0.052 0.000 1.042 168 V CB -0.905 30.989 31.823 0.118 0.000 0.650 168 V HN 0.316 nan 8.190 nan 0.000 0.450 169 K N 0.741 121.100 120.400 -0.068 0.000 2.097 169 K HA -0.153 4.167 4.320 0.000 0.000 0.205 169 K C 2.143 178.623 176.600 -0.199 0.000 1.050 169 K CA 1.627 57.852 56.287 -0.102 0.000 0.938 169 K CB -0.392 32.062 32.500 -0.078 0.000 0.718 169 K HN 0.434 nan 8.250 nan 0.000 0.442 170 K N -0.746 119.459 120.400 -0.325 0.000 1.985 170 K HA -0.167 4.153 4.320 0.000 0.000 0.210 170 K C 1.960 178.168 176.600 -0.654 0.000 1.047 170 K CA 1.991 57.943 56.287 -0.557 0.000 0.932 170 K CB -0.392 31.623 32.500 -0.809 0.000 0.716 170 K HN 0.253 nan 8.250 nan 0.000 0.439 171 W N 1.041 122.084 121.300 -0.429 0.000 2.388 171 W HA -0.126 4.534 4.660 0.000 0.000 0.294 171 W C 2.629 179.009 176.519 -0.231 0.000 1.212 171 W CA 1.013 58.111 57.345 -0.412 0.000 1.271 171 W CB -0.266 28.820 29.460 -0.623 0.000 1.126 171 W HN 0.258 nan 8.180 nan 0.000 0.535 172 S N -0.259 115.431 115.700 -0.015 0.000 2.406 172 S HA -0.181 4.289 4.470 0.000 0.000 0.228 172 S C 1.814 176.401 174.600 -0.022 0.000 1.020 172 S CA 1.243 59.441 58.200 -0.004 0.000 0.965 172 S CB -1.047 62.141 63.200 -0.020 0.000 0.798 172 S HN 0.217 nan 8.310 nan 0.000 0.488 173 S N 1.375 117.029 115.700 -0.077 0.000 2.522 173 S HA 0.137 4.607 4.470 0.000 0.000 0.227 173 S C 1.539 176.096 174.600 -0.071 0.000 0.986 173 S CA -0.101 58.053 58.200 -0.077 0.000 0.929 173 S CB -0.379 62.751 63.200 -0.117 0.000 0.769 173 S HN 0.557 nan 8.310 nan 0.000 0.529 174 R N 0.523 120.982 120.500 -0.067 0.000 2.388 174 R HA 0.329 4.669 4.340 0.000 0.000 0.247 174 R C 1.228 177.554 176.300 0.043 0.000 0.931 174 R CA 0.370 56.451 56.100 -0.032 0.000 1.082 174 R CB 0.112 30.378 30.300 -0.056 0.000 1.135 174 R HN 0.546 nan 8.270 nan 0.000 0.525 175 G N 0.835 109.663 108.800 0.048 0.000 2.141 175 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 175 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 175 G C -0.388 174.572 174.900 0.099 0.000 0.982 175 G CA -0.436 44.707 45.100 0.072 0.000 0.662 175 G HN 0.302 nan 8.290 nan 0.000 0.527 176 N N 0.129 118.897 118.700 0.113 0.000 2.443 176 N HA 0.596 5.336 4.740 0.000 0.000 0.295 176 N C 1.415 176.972 175.510 0.079 0.000 1.076 176 N CA 0.033 53.156 53.050 0.123 0.000 0.919 176 N CB 1.334 39.925 38.487 0.173 0.000 1.176 176 N HN 0.469 nan 8.380 nan 0.000 0.487 177 I N -2.255 118.352 120.570 0.062 0.000 4.082 177 I HA 0.551 4.721 4.170 0.000 0.000 0.337 177 I C 0.241 176.346 176.117 -0.020 0.000 1.352 177 I CA -0.243 61.056 61.300 -0.002 0.000 1.097 177 I CB 0.432 38.428 38.000 -0.008 0.000 1.048 177 I HN 0.291 nan 8.210 nan 0.000 0.393 178 A N 0.527 123.365 122.820 0.031 0.000 2.586 178 A HA 0.746 5.066 4.320 0.000 0.000 0.290 178 A C -1.662 175.958 177.584 0.059 0.000 1.086 178 A CA -0.464 51.593 52.037 0.033 0.000 0.665 178 A CB 1.950 20.965 19.000 0.026 0.000 1.279 178 A HN 0.064 nan 8.150 nan 0.000 0.423 179 V N 0.681 120.633 119.914 0.063 0.000 2.709 179 V HA 0.845 4.965 4.120 0.000 0.000 0.308 179 V C -0.755 175.337 176.094 -0.004 0.000 1.062 179 V CA 0.181 62.511 62.300 0.051 0.000 0.901 179 V CB 1.742 33.690 31.823 0.208 0.000 1.003 179 V HN 1.484 nan 8.190 nan 0.000 0.425 180 E N 5.339 125.488 120.200 -0.085 0.000 2.350 180 E HA 0.556 4.906 4.350 0.000 0.000 0.243 180 E C -0.471 176.041 176.600 -0.145 0.000 0.959 180 E CA -0.634 55.725 56.400 -0.068 0.000 0.883 180 E CB 1.400 31.073 29.700 -0.045 0.000 1.820 180 E HN 0.416 nan 8.360 nan 0.000 0.441 181 M N -0.785 118.750 119.600 -0.109 0.000 2.268 181 M HA 0.329 4.809 4.480 0.000 0.000 0.355 181 M C 0.050 176.260 176.300 -0.151 0.000 0.938 181 M CA 0.205 55.425 55.300 -0.134 0.000 1.025 181 M CB 0.760 33.328 32.600 -0.052 0.000 1.773 181 M HN 0.458 nan 8.290 nan 0.000 0.613 182 E N -0.505 119.587 120.200 -0.179 0.000 2.508 182 E HA 0.127 4.477 4.350 0.000 0.000 0.217 182 E C 1.562 177.956 176.600 -0.344 0.000 0.896 182 E CA 0.222 56.468 56.400 -0.258 0.000 1.118 182 E CB 0.106 29.601 29.700 -0.342 0.000 1.133 182 E HN 0.313 nan 8.360 nan 0.000 0.526 183 C N 1.263 120.333 119.300 -0.382 0.000 2.398 183 C HA -0.174 4.286 4.460 0.000 0.000 0.276 183 C C 2.791 177.351 174.990 -0.718 0.000 1.222 183 C CA 1.384 59.988 59.018 -0.690 0.000 1.746 183 C CB -0.940 26.431 27.740 -0.615 0.000 2.039 183 C HN 0.580 nan 8.230 nan 0.000 0.470 184 A N 0.031 122.657 122.820 -0.325 0.000 1.883 184 A HA -0.217 4.103 4.320 0.000 0.000 0.217 184 A C 2.188 179.712 177.584 -0.100 0.000 1.186 184 A CA 2.684 54.644 52.037 -0.130 0.000 0.624 184 A CB -1.177 17.790 19.000 -0.055 0.000 0.822 184 A HN 0.590 nan 8.150 nan 0.000 0.444 185 T N 0.029 114.476 114.554 -0.178 0.000 2.708 185 T HA -0.141 4.209 4.350 0.000 0.000 0.266 185 T C 1.862 176.399 174.700 -0.271 0.000 1.037 185 T CA 1.519 63.431 62.100 -0.313 0.000 1.146 185 T CB -0.439 68.220 68.868 -0.347 0.000 0.865 185 T HN 0.354 nan 8.240 nan 0.000 0.435 186 L N 0.674 121.713 121.223 -0.306 0.000 1.989 186 L HA -0.022 4.318 4.340 0.000 0.000 0.211 186 L C 2.088 178.971 176.870 0.021 0.000 1.071 186 L CA 1.806 56.512 54.840 -0.222 0.000 0.749 186 L CB -0.883 40.976 42.059 -0.333 0.000 0.890 186 L HN 0.340 nan 8.230 nan 0.000 0.431 187 F N -1.084 118.849 119.950 -0.028 0.000 2.113 187 F HA -0.209 4.318 4.527 0.000 0.000 0.297 187 F C 2.315 178.100 175.800 -0.024 0.000 1.103 187 F CA 1.080 59.084 58.000 0.006 0.000 1.248 187 F CB -0.803 38.214 39.000 0.029 0.000 0.999 187 F HN 0.085 nan 8.300 nan 0.000 0.475 188 T N 0.766 115.400 114.554 0.133 0.000 2.737 188 T HA -0.172 4.178 4.350 0.000 0.000 0.265 188 T C 1.841 176.468 174.700 -0.122 0.000 1.038 188 T CA 0.932 63.049 62.100 0.027 0.000 1.144 188 T CB -0.475 68.426 68.868 0.055 0.000 0.866 188 T HN 0.051 nan 8.240 nan 0.000 0.434 189 L N 1.258 122.343 121.223 -0.230 0.000 2.083 189 L HA -0.015 4.325 4.340 0.000 0.000 0.209 189 L C 2.450 179.074 176.870 -0.410 0.000 1.083 189 L CA 1.576 56.167 54.840 -0.414 0.000 0.752 189 L CB -0.841 40.970 42.059 -0.414 0.000 0.899 189 L HN 0.107 nan 8.230 nan 0.000 0.433 190 S N -0.663 114.967 115.700 -0.116 0.000 2.368 190 S HA -0.129 4.341 4.470 0.000 0.000 0.224 190 S C 1.901 176.415 174.600 -0.144 0.000 1.029 190 S CA 0.923 59.113 58.200 -0.016 0.000 0.988 190 S CB -0.217 63.168 63.200 0.308 0.000 0.838 190 S HN 0.376 nan 8.310 nan 0.000 0.462 191 K N 1.090 121.444 120.400 -0.078 0.000 2.097 191 K HA 0.027 4.347 4.320 0.000 0.000 0.206 191 K C 2.060 178.573 176.600 -0.145 0.000 1.049 191 K CA 0.836 57.080 56.287 -0.071 0.000 0.933 191 K CB -0.801 31.687 32.500 -0.020 0.000 0.717 191 K HN 0.279 nan 8.250 nan 0.000 0.442 192 V N 1.634 121.418 119.914 -0.217 0.000 2.548 192 V HA -0.123 3.997 4.120 0.000 0.000 0.249 192 V C 1.948 177.840 176.094 -0.337 0.000 1.055 192 V CA 1.394 63.552 62.300 -0.237 0.000 1.065 192 V CB -0.198 31.478 31.823 -0.245 0.000 0.681 192 V HN 0.199 nan 8.190 nan 0.000 0.462 193 K N -0.348 119.697 120.400 -0.592 0.000 2.361 193 K HA 0.275 4.595 4.320 0.000 0.000 0.194 193 K C 1.469 177.679 176.600 -0.649 0.000 1.032 193 K CA 0.842 56.650 56.287 -0.799 0.000 1.048 193 K CB 0.739 32.221 32.500 -1.696 0.000 0.842 193 K HN 0.509 nan 8.250 nan 0.000 0.526 194 G N 1.391 109.929 108.800 -0.436 0.000 2.131 194 G HA2 -0.153 3.807 3.960 0.000 0.000 0.223 194 G HA3 -0.153 3.807 3.960 0.000 0.000 0.223 194 G C -0.330 174.593 174.900 0.039 0.000 0.990 194 G CA -0.286 44.719 45.100 -0.158 0.000 0.671 194 G HN 0.050 nan 8.290 nan 0.000 0.521 195 W N 0.621 121.974 121.300 0.088 0.000 2.283 195 W HA 0.640 5.300 4.660 0.000 0.000 0.341 195 W C 0.638 177.232 176.519 0.125 0.000 1.206 195 W CA -1.129 56.301 57.345 0.143 0.000 1.294 195 W CB 0.524 30.168 29.460 0.306 0.000 1.154 195 W HN -0.039 nan 8.180 nan 0.000 0.613 196 K N 1.856 122.465 120.400 0.349 0.000 2.263 196 K HA 0.492 4.812 4.320 0.000 0.000 0.272 196 K C -0.387 176.367 176.600 0.257 0.000 1.033 196 K CA -0.272 56.145 56.287 0.216 0.000 0.884 196 K CB 1.471 34.042 32.500 0.118 0.000 1.107 196 K HN 0.206 nan 8.250 nan 0.000 0.460 197 S N 0.938 116.790 115.700 0.253 0.000 2.599 197 S HA 0.855 5.325 4.470 0.000 0.000 0.287 197 S C -1.121 173.605 174.600 0.210 0.000 1.105 197 S CA -0.830 57.551 58.200 0.302 0.000 0.899 197 S CB 2.057 65.513 63.200 0.427 0.000 1.100 197 S HN 0.733 nan 8.310 nan 0.000 0.482 198 A N 0.896 123.879 122.820 0.271 0.000 2.599 198 A HA 0.903 5.223 4.320 0.000 0.000 0.290 198 A C -1.242 176.538 177.584 0.328 0.000 1.101 198 A CA -0.749 51.420 52.037 0.221 0.000 0.674 198 A CB 1.518 20.567 19.000 0.082 0.000 1.277 198 A HN 0.621 nan 8.150 nan 0.000 0.419 199 T N 0.129 114.862 114.554 0.299 0.000 2.993 199 T HA 0.598 4.948 4.350 0.000 0.000 0.312 199 T C -1.401 173.400 174.700 0.169 0.000 1.115 199 T CA -0.376 61.879 62.100 0.258 0.000 1.027 199 T CB 1.581 70.619 68.868 0.283 0.000 1.116 199 T HN 1.006 nan 8.240 nan 0.000 0.464 200 V N 3.759 123.784 119.914 0.184 0.000 2.638 200 V HA 0.635 4.755 4.120 0.000 0.000 0.306 200 V C -0.814 175.457 176.094 0.295 0.000 1.052 200 V CA -0.834 61.557 62.300 0.150 0.000 0.885 200 V CB 1.747 33.616 31.823 0.077 0.000 0.999 200 V HN 0.709 nan 8.190 nan 0.000 0.424 201 L N 4.084 125.447 121.223 0.233 0.000 2.354 201 L HA 0.706 5.046 4.340 0.000 0.000 0.269 201 L C -0.697 176.304 176.870 0.219 0.000 1.005 201 L CA -1.013 53.937 54.840 0.183 0.000 0.819 201 L CB 2.331 44.456 42.059 0.109 0.000 1.311 201 L HN 0.334 nan 8.230 nan 0.000 0.423 202 V N 2.829 122.803 119.914 0.101 0.000 2.370 202 V HA 0.201 4.321 4.120 0.000 0.000 0.279 202 V C 0.209 176.291 176.094 -0.020 0.000 1.029 202 V CA -0.722 61.600 62.300 0.037 0.000 0.870 202 V CB 1.714 33.527 31.823 -0.017 0.000 0.984 202 V HN 0.425 nan 8.190 nan 0.000 0.451 203 V N 5.438 125.328 119.914 -0.041 0.000 2.409 203 V HA 0.051 4.171 4.120 0.000 0.000 0.270 203 V C 1.314 177.390 176.094 -0.030 0.000 1.019 203 V CA 0.836 63.119 62.300 -0.028 0.000 1.066 203 V CB 0.720 32.522 31.823 -0.034 0.000 1.021 203 V HN 1.104 nan 8.190 nan 0.000 0.476 204 S N 1.706 117.401 115.700 -0.008 0.000 2.540 204 S HA 0.269 4.739 4.470 0.000 0.000 0.218 204 S C 0.067 174.684 174.600 0.028 0.000 0.977 204 S CA -0.092 58.112 58.200 0.007 0.000 0.918 204 S CB 0.085 63.291 63.200 0.010 0.000 0.806 204 S HN 0.810 nan 8.310 nan 0.000 0.496 205 D N 0.081 120.492 120.400 0.020 0.000 2.783 205 D HA 0.272 4.912 4.640 0.000 0.000 0.253 205 D C -2.234 174.069 176.300 0.006 0.000 1.206 205 D CA -0.340 53.677 54.000 0.028 0.000 0.740 205 D CB 0.903 41.727 40.800 0.039 0.000 1.313 205 D HN -0.014 nan 8.370 nan 0.000 0.427 206 N N 2.958 121.663 118.700 0.007 0.000 2.531 206 N HA 0.256 4.996 4.740 0.000 0.000 0.268 206 N C 0.512 176.023 175.510 0.002 0.000 1.023 206 N CA -0.384 52.658 53.050 -0.014 0.000 0.896 206 N CB 1.219 39.687 38.487 -0.031 0.000 1.233 206 N HN 0.500 nan 8.380 nan 0.000 0.512 207 L N 1.497 122.725 121.223 0.009 0.000 2.376 207 L HA 0.062 4.402 4.340 0.000 0.000 0.219 207 L C 1.748 178.637 176.870 0.032 0.000 1.133 207 L CA 0.706 55.564 54.840 0.030 0.000 0.816 207 L CB -0.193 41.912 42.059 0.077 0.000 0.933 207 L HN 0.463 nan 8.230 nan 0.000 0.449 208 A N 0.075 122.900 122.820 0.007 0.000 2.307 208 A HA 0.094 4.414 4.320 0.000 0.000 0.218 208 A C 0.813 178.396 177.584 -0.001 0.000 1.228 208 A CA 0.161 52.197 52.037 -0.001 0.000 0.857 208 A CB 0.007 18.986 19.000 -0.035 0.000 0.897 208 A HN 0.282 nan 8.150 nan 0.000 0.495 209 K N -1.100 119.303 120.400 0.006 0.000 2.709 209 K HA 0.168 4.488 4.320 0.000 0.000 0.288 209 K C 0.520 177.139 176.600 0.032 0.000 1.362 209 K CA 0.322 56.618 56.287 0.016 0.000 1.002 209 K CB -0.310 32.193 32.500 0.005 0.000 1.407 209 K HN 0.129 nan 8.250 nan 0.000 0.526 210 G N 0.876 109.700 108.800 0.040 0.000 2.882 210 G HA2 -0.045 3.915 3.960 0.000 0.000 0.206 210 G HA3 -0.045 3.915 3.960 0.000 0.000 0.206 210 G C 0.935 175.887 174.900 0.087 0.000 1.155 210 G CA 0.578 45.711 45.100 0.055 0.000 0.800 210 G HN 0.609 nan 8.290 nan 0.000 0.524 211 G N 0.611 109.464 108.800 0.089 0.000 2.511 211 G HA2 0.178 4.138 3.960 0.000 0.000 0.217 211 G HA3 0.178 4.138 3.960 0.000 0.000 0.217 211 G C 0.915 175.939 174.900 0.207 0.000 1.133 211 G CA 0.383 45.560 45.100 0.128 0.000 0.792 211 G HN 0.589 nan 8.290 nan 0.000 0.539 212 I N -2.375 118.284 120.570 0.150 0.000 2.797 212 I HA 0.743 4.913 4.170 0.000 0.000 0.310 212 I C -0.058 176.203 176.117 0.241 0.000 0.990 212 I CA -1.436 59.926 61.300 0.103 0.000 1.228 212 I CB 1.265 39.262 38.000 -0.005 0.000 1.406 212 I HN 0.249 nan 8.210 nan 0.000 0.534 213 W N 2.727 124.029 121.300 0.004 0.000 2.989 213 W HA 0.757 5.417 4.660 0.000 0.000 0.344 213 W C -2.342 174.180 176.519 0.004 0.000 1.233 213 W CA -1.029 56.318 57.345 0.004 0.000 1.187 213 W CB 0.770 30.234 29.460 0.006 0.000 1.443 213 W HN 0.489 nan 8.180 nan 0.000 0.573 214 I N 1.416 122.155 120.570 0.283 0.000 2.918 214 I HA 0.290 4.460 4.170 0.000 0.000 0.301 214 I C 0.116 176.385 176.117 0.252 0.000 1.312 214 I CA -0.660 60.716 61.300 0.127 0.000 1.007 214 I CB 3.065 41.073 38.000 0.014 0.000 1.281 214 I HN 0.466 nan 8.210 nan 0.000 0.440 215 T N 0.195 114.869 114.554 0.200 0.000 2.902 215 T HA 0.341 4.691 4.350 0.000 0.000 0.280 215 T C 0.887 175.646 174.700 0.097 0.000 0.992 215 T CA -0.773 61.432 62.100 0.175 0.000 1.015 215 T CB 1.696 70.669 68.868 0.175 0.000 1.044 215 T HN 0.419 nan 8.240 nan 0.000 0.520 216 K N 0.861 121.307 120.400 0.077 0.000 2.152 216 K HA -0.143 4.177 4.320 0.000 0.000 0.206 216 K C 2.331 178.958 176.600 0.046 0.000 1.048 216 K CA 1.798 58.116 56.287 0.052 0.000 0.933 216 K CB -0.386 32.138 32.500 0.040 0.000 0.721 216 K HN 0.926 nan 8.250 nan 0.000 0.447 217 E N 0.310 120.540 120.200 0.050 0.000 2.118 217 E HA -0.215 4.135 4.350 0.000 0.000 0.195 217 E C 1.466 178.090 176.600 0.040 0.000 0.992 217 E CA 1.258 57.683 56.400 0.042 0.000 0.804 217 E CB -0.207 29.519 29.700 0.043 0.000 0.741 217 E HN 0.401 nan 8.360 nan 0.000 0.458 218 E N 0.182 120.405 120.200 0.039 0.000 2.190 218 E HA -0.035 4.315 4.350 0.000 0.000 0.191 218 E C 1.978 178.597 176.600 0.031 0.000 0.978 218 E CA 0.247 56.664 56.400 0.028 0.000 0.839 218 E CB 0.088 29.794 29.700 0.010 0.000 0.787 218 E HN 0.135 nan 8.360 nan 0.000 0.473 219 L N 1.616 122.859 121.223 0.034 0.000 2.007 219 L HA -0.122 4.218 4.340 0.000 0.000 0.205 219 L C 2.269 179.164 176.870 0.041 0.000 1.073 219 L CA 1.900 56.757 54.840 0.028 0.000 0.744 219 L CB -0.319 41.757 42.059 0.028 0.000 0.898 219 L HN 0.021 nan 8.230 nan 0.000 0.435 220 E N -0.702 119.522 120.200 0.041 0.000 2.160 220 E HA -0.280 4.070 4.350 0.000 0.000 0.195 220 E C 2.088 178.729 176.600 0.068 0.000 0.991 220 E CA 0.968 57.397 56.400 0.047 0.000 0.810 220 E CB -0.071 29.651 29.700 0.036 0.000 0.742 220 E HN 0.272 nan 8.360 nan 0.000 0.466 221 K N 0.549 120.988 120.400 0.065 0.000 2.057 221 K HA -0.104 4.216 4.320 0.000 0.000 0.206 221 K C 2.184 178.855 176.600 0.118 0.000 1.050 221 K CA 1.386 57.718 56.287 0.075 0.000 0.935 221 K CB -0.386 32.150 32.500 0.059 0.000 0.715 221 K HN 0.057 nan 8.250 nan 0.000 0.439 222 S N 0.120 115.892 115.700 0.121 0.000 2.368 222 S HA -0.070 4.400 4.470 0.000 0.000 0.224 222 S C 2.030 176.826 174.600 0.326 0.000 1.029 222 S CA 1.180 59.496 58.200 0.192 0.000 0.988 222 S CB -0.094 63.133 63.200 0.045 0.000 0.838 222 S HN 0.130 nan 8.310 nan 0.000 0.462 223 V N 2.546 122.596 119.914 0.226 0.000 2.343 223 V HA -0.175 3.945 4.120 0.000 0.000 0.247 223 V C 2.623 178.917 176.094 0.333 0.000 1.051 223 V CA 1.725 64.194 62.300 0.282 0.000 1.036 223 V CB -0.567 31.323 31.823 0.112 0.000 0.654 223 V HN 0.498 nan 8.190 nan 0.000 0.451 224 M N -0.453 119.263 119.600 0.195 0.000 2.086 224 M HA -0.153 4.327 4.480 0.000 0.000 0.261 224 M C 2.071 178.426 176.300 0.093 0.000 1.067 224 M CA 1.723 57.099 55.300 0.127 0.000 1.116 224 M CB -1.332 31.315 32.600 0.079 0.000 1.348 224 M HN 0.377 nan 8.290 nan 0.000 0.407 225 D N -0.017 120.453 120.400 0.116 0.000 2.144 225 D HA -0.098 4.542 4.640 0.000 0.000 0.199 225 D C 1.987 178.232 176.300 -0.091 0.000 0.984 225 D CA 1.680 55.704 54.000 0.041 0.000 0.834 225 D CB -0.386 40.480 40.800 0.110 0.000 0.955 225 D HN 0.457 nan 8.370 nan 0.000 0.465 226 G N 0.904 109.728 108.800 0.040 0.000 2.402 226 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 226 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 226 G C 1.755 176.389 174.900 -0.443 0.000 1.162 226 G CA 1.036 46.005 45.100 -0.219 0.000 0.777 226 G HN 0.367 nan 8.290 nan 0.000 0.539 227 A N 0.801 123.454 122.820 -0.277 0.000 1.978 227 A HA -0.057 4.263 4.320 0.000 0.000 0.220 227 A C 2.285 179.640 177.584 -0.382 0.000 1.170 227 A CA 2.017 53.810 52.037 -0.407 0.000 0.636 227 A CB -0.335 18.623 19.000 -0.070 0.000 0.810 227 A HN 0.398 nan 8.150 nan 0.000 0.448 228 K N -0.538 119.688 120.400 -0.289 0.000 2.057 228 K HA -0.026 4.294 4.320 0.000 0.000 0.206 228 K C 2.351 178.763 176.600 -0.312 0.000 1.050 228 K CA 1.071 57.215 56.287 -0.239 0.000 0.935 228 K CB -0.301 32.127 32.500 -0.120 0.000 0.715 228 K HN 0.442 nan 8.250 nan 0.000 0.439 229 A N 0.983 123.510 122.820 -0.489 0.000 1.902 229 A HA -0.111 4.209 4.320 0.000 0.000 0.217 229 A C 2.348 179.691 177.584 -0.401 0.000 1.181 229 A CA 1.317 52.996 52.037 -0.598 0.000 0.623 229 A CB -0.587 17.590 19.000 -1.372 0.000 0.818 229 A HN 0.064 nan 8.150 nan 0.000 0.443 230 V N 0.092 119.767 119.914 -0.399 0.000 2.295 230 V HA -0.245 3.875 4.120 0.000 0.000 0.246 230 V C 2.550 178.489 176.094 -0.260 0.000 1.049 230 V CA 1.923 64.074 62.300 -0.249 0.000 1.024 230 V CB -0.773 30.820 31.823 -0.384 0.000 0.648 230 V HN 0.567 nan 8.190 nan 0.000 0.447 231 L N -0.206 120.778 121.223 -0.398 0.000 2.083 231 L HA -0.187 4.153 4.340 0.000 0.000 0.209 231 L C 2.376 179.057 176.870 -0.316 0.000 1.083 231 L CA 1.422 55.933 54.840 -0.548 0.000 0.752 231 L CB -0.725 40.614 42.059 -1.200 0.000 0.899 231 L HN 0.355 nan 8.230 nan 0.000 0.433 232 D N -0.522 119.791 120.400 -0.144 0.000 2.097 232 D HA -0.155 4.485 4.640 0.000 0.000 0.195 232 D C 2.174 178.473 176.300 -0.002 0.000 0.989 232 D CA 1.758 55.793 54.000 0.058 0.000 0.827 232 D CB -0.254 40.548 40.800 0.004 0.000 0.966 232 D HN 0.251 nan 8.370 nan 0.000 0.456 233 T N 1.121 115.641 114.554 -0.056 0.000 2.746 233 T HA -0.073 4.278 4.350 0.000 0.000 0.267 233 T C 2.165 176.845 174.700 -0.034 0.000 1.039 233 T CA 0.454 62.531 62.100 -0.040 0.000 1.142 233 T CB -0.289 68.558 68.868 -0.035 0.000 0.866 233 T HN 0.128 nan 8.240 nan 0.000 0.444 234 L N 0.713 121.904 121.223 -0.053 0.000 2.191 234 L HA -0.073 4.267 4.340 0.000 0.000 0.212 234 L C 2.304 179.163 176.870 -0.018 0.000 1.103 234 L CA 1.072 55.884 54.840 -0.047 0.000 0.769 234 L CB -0.446 41.567 42.059 -0.076 0.000 0.908 234 L HN 0.322 nan 8.230 nan 0.000 0.438 235 T N -1.474 113.090 114.554 0.016 0.000 3.060 235 T HA 0.039 4.389 4.350 0.000 0.000 0.249 235 T C 1.135 175.854 174.700 0.031 0.000 1.079 235 T CA 0.365 62.499 62.100 0.057 0.000 1.013 235 T CB 0.058 69.032 68.868 0.176 0.000 0.975 235 T HN 0.438 nan 8.240 nan 0.000 0.518 236 S N 0.000 115.708 115.700 0.014 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.001 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517