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 2vn1_1_A DATA FIRST_RESID 7 DATA SEQUENCE FEKVELTADG GVIKTILKKG DEGEENIPKK GNEVTVHYVG KLESTGKVFD DATA SEQUENCE SSFDRNVPFK FHLEQGEVIK GWDICVSSMR KNEKCLVRIE SMYGYGDEGC DATA SEQUENCE GESIPGNSVL LFEIELLSFR ELE 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.798 175.800 -0.003 0.000 0.967 7 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 7 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 8 E N 4.519 123.977 120.200 -1.237 0.000 2.531 8 E HA 0.212 4.565 4.350 0.006 0.000 0.323 8 E C -2.123 173.954 176.600 -0.871 0.000 0.908 8 E CA -0.655 55.258 56.400 -0.812 0.000 0.792 8 E CB 1.344 30.853 29.700 -0.318 0.000 1.360 8 E HN 0.698 nan 8.360 nan 0.000 0.394 9 K N 3.580 123.596 120.400 -0.640 0.000 2.213 9 K HA 0.515 4.838 4.320 0.006 0.000 0.270 9 K C -1.271 175.256 176.600 -0.121 0.000 1.002 9 K CA -0.596 55.530 56.287 -0.268 0.000 0.868 9 K CB 1.396 33.924 32.500 0.047 0.000 1.093 9 K HN 0.227 nan 8.250 nan 0.000 0.454 10 V N 3.852 123.701 119.914 -0.109 0.000 2.487 10 V HA 0.217 4.340 4.120 0.006 0.000 0.298 10 V C -0.527 175.530 176.094 -0.062 0.000 1.028 10 V CA -0.882 61.371 62.300 -0.077 0.000 0.860 10 V CB 1.513 33.281 31.823 -0.091 0.000 0.991 10 V HN 0.821 nan 8.190 nan 0.000 0.427 11 E N 3.635 123.807 120.200 -0.046 0.000 2.089 11 E HA 0.346 4.699 4.350 0.006 0.000 0.284 11 E C 0.264 176.826 176.600 -0.064 0.000 1.023 11 E CA -0.343 56.028 56.400 -0.049 0.000 0.819 11 E CB 0.963 30.646 29.700 -0.028 0.000 1.076 11 E HN 0.691 nan 8.360 nan 0.000 0.396 12 L N 3.459 124.627 121.223 -0.092 0.000 2.509 12 L HA 0.088 4.431 4.340 0.006 0.000 0.222 12 L C 0.772 177.576 176.870 -0.110 0.000 1.123 12 L CA 0.362 55.141 54.840 -0.101 0.000 0.856 12 L CB -0.000 41.988 42.059 -0.119 0.000 0.985 12 L HN 0.508 nan 8.230 nan 0.000 0.456 13 T N -5.049 109.429 114.554 -0.126 0.000 2.916 13 T HA 0.573 4.927 4.350 0.006 0.000 0.298 13 T C 0.813 175.489 174.700 -0.040 0.000 1.031 13 T CA -0.225 61.815 62.100 -0.101 0.000 0.993 13 T CB 2.360 71.094 68.868 -0.223 0.000 1.045 13 T HN -0.037 nan 8.240 nan 0.000 0.454 14 A N 2.416 125.236 122.820 0.001 0.000 1.958 14 A HA -0.161 4.162 4.320 0.006 0.000 0.221 14 A C 1.870 179.470 177.584 0.026 0.000 1.178 14 A CA 2.199 54.245 52.037 0.015 0.000 0.642 14 A CB -0.935 18.080 19.000 0.025 0.000 0.816 14 A HN 0.992 nan 8.150 nan 0.000 0.453 15 D N -1.986 118.446 120.400 0.052 0.000 2.349 15 D HA 0.240 4.883 4.640 0.006 0.000 0.224 15 D C 1.176 177.508 176.300 0.054 0.000 1.029 15 D CA 0.903 54.945 54.000 0.070 0.000 0.879 15 D CB -0.879 39.995 40.800 0.124 0.000 0.906 15 D HN 0.936 nan 8.370 nan 0.000 0.528 16 G N -0.196 108.611 108.800 0.012 0.000 2.160 16 G HA2 -0.237 3.726 3.960 0.006 0.000 0.251 16 G HA3 -0.237 3.726 3.960 0.006 0.000 0.251 16 G C 1.049 175.942 174.900 -0.012 0.000 1.008 16 G CA 0.311 45.406 45.100 -0.009 0.000 0.724 16 G HN 0.674 nan 8.290 nan 0.000 0.514 17 G N -1.386 107.394 108.800 -0.034 0.000 2.650 17 G HA2 0.370 4.334 3.960 0.006 0.000 0.214 17 G HA3 0.370 4.334 3.960 0.006 0.000 0.214 17 G C 0.446 175.227 174.900 -0.199 0.000 1.136 17 G CA 1.109 46.212 45.100 0.005 0.000 0.789 17 G HN 1.183 nan 8.290 nan 0.000 0.536 18 V N 1.344 121.073 119.914 -0.309 0.000 2.462 18 V HA 0.439 4.563 4.120 0.006 0.000 0.288 18 V C -0.859 175.148 176.094 -0.146 0.000 1.020 18 V CA -0.671 61.480 62.300 -0.249 0.000 0.857 18 V CB 1.673 33.262 31.823 -0.390 0.000 1.013 18 V HN 0.108 nan 8.190 nan 0.000 0.431 19 I N 4.345 124.868 120.570 -0.078 0.000 2.418 19 I HA 0.510 4.683 4.170 0.006 0.000 0.287 19 I C -0.208 175.879 176.117 -0.051 0.000 1.008 19 I CA -0.563 60.704 61.300 -0.054 0.000 1.104 19 I CB 2.008 39.996 38.000 -0.019 0.000 1.264 19 I HN 0.478 nan 8.210 nan 0.000 0.438 20 K N 4.996 125.353 120.400 -0.071 0.000 2.265 20 K HA 0.495 4.819 4.320 0.006 0.000 0.267 20 K C -0.943 175.597 176.600 -0.100 0.000 0.994 20 K CA -0.317 55.921 56.287 -0.082 0.000 0.860 20 K CB 1.408 33.846 32.500 -0.103 0.000 1.099 20 K HN 0.518 nan 8.250 nan 0.000 0.448 21 T N 5.406 119.906 114.554 -0.089 0.000 2.756 21 T HA 0.355 4.708 4.350 0.006 0.000 0.290 21 T C 0.245 174.856 174.700 -0.149 0.000 0.985 21 T CA -0.525 61.491 62.100 -0.139 0.000 0.955 21 T CB 0.300 69.142 68.868 -0.043 0.000 0.930 21 T HN 0.460 nan 8.240 nan 0.000 0.451 22 I N 4.440 124.871 120.570 -0.231 0.000 2.416 22 I HA 0.145 4.318 4.170 0.006 0.000 0.288 22 I C 1.089 177.134 176.117 -0.121 0.000 1.051 22 I CA -0.158 61.044 61.300 -0.163 0.000 1.375 22 I CB 0.948 38.844 38.000 -0.173 0.000 1.407 22 I HN 0.603 nan 8.210 nan 0.000 0.516 23 L N 5.431 126.624 121.223 -0.050 0.000 2.408 23 L HA 0.234 4.578 4.340 0.006 0.000 0.215 23 L C 0.815 177.687 176.870 0.002 0.000 1.081 23 L CA 0.439 55.276 54.840 -0.005 0.000 0.840 23 L CB -0.060 42.010 42.059 0.017 0.000 1.002 23 L HN 0.535 nan 8.230 nan 0.000 0.468 24 K N 0.989 121.385 120.400 -0.008 0.000 2.619 24 K HA 0.218 4.542 4.320 0.006 0.000 0.251 24 K C -1.006 175.589 176.600 -0.009 0.000 0.987 24 K CA -0.607 55.681 56.287 0.001 0.000 0.844 24 K CB 1.636 34.146 32.500 0.017 0.000 1.237 24 K HN -0.247 nan 8.250 nan 0.000 0.447 25 K N 1.633 122.025 120.400 -0.013 0.000 2.414 25 K HA 0.138 4.461 4.320 0.006 0.000 0.272 25 K C 0.627 177.226 176.600 -0.003 0.000 0.993 25 K CA 0.055 56.332 56.287 -0.017 0.000 0.964 25 K CB 1.051 33.542 32.500 -0.015 0.000 0.925 25 K HN 0.827 nan 8.250 nan 0.000 0.487 26 G N 1.206 110.005 108.800 -0.003 0.000 2.543 26 G HA2 0.154 4.117 3.960 0.006 0.000 0.267 26 G HA3 0.154 4.117 3.960 0.006 0.000 0.267 26 G C -0.819 174.090 174.900 0.015 0.000 1.406 26 G CA -0.549 44.558 45.100 0.012 0.000 1.048 26 G HN 0.454 nan 8.290 nan 0.000 0.548 27 D N 0.682 121.098 120.400 0.027 0.000 2.390 27 D HA 0.282 4.925 4.640 0.006 0.000 0.249 27 D C 0.265 176.579 176.300 0.024 0.000 1.144 27 D CA 0.347 54.363 54.000 0.026 0.000 0.880 27 D CB 1.014 41.834 40.800 0.033 0.000 1.182 27 D HN 0.281 nan 8.370 nan 0.000 0.451 28 E N 0.854 121.064 120.200 0.016 0.000 2.373 28 E HA 0.486 4.840 4.350 0.006 0.000 0.267 28 E C 0.357 176.968 176.600 0.019 0.000 1.032 28 E CA -0.412 55.996 56.400 0.013 0.000 0.889 28 E CB 0.864 30.569 29.700 0.008 0.000 0.984 28 E HN 0.590 nan 8.360 nan 0.000 0.425 29 G N 1.906 110.717 108.800 0.019 0.000 2.521 29 G HA2 -0.151 3.812 3.960 0.006 0.000 0.589 29 G HA3 -0.151 3.812 3.960 0.006 0.000 0.589 29 G C 0.114 175.034 174.900 0.034 0.000 1.501 29 G CA -0.417 44.697 45.100 0.024 0.000 0.887 29 G HN 0.638 nan 8.290 nan 0.000 0.654 30 E N 0.325 120.542 120.200 0.028 0.000 2.268 30 E HA -0.114 4.240 4.350 0.006 0.000 0.195 30 E C 1.746 178.387 176.600 0.067 0.000 0.995 30 E CA 1.383 57.802 56.400 0.032 0.000 0.836 30 E CB 0.091 29.803 29.700 0.020 0.000 0.763 30 E HN 0.631 nan 8.360 nan 0.000 0.491 31 E N -0.100 120.144 120.200 0.072 0.000 2.418 31 E HA -0.090 4.263 4.350 0.006 0.000 0.197 31 E C 0.722 177.439 176.600 0.195 0.000 1.026 31 E CA 0.372 56.832 56.400 0.101 0.000 0.862 31 E CB 0.177 29.902 29.700 0.041 0.000 0.799 31 E HN 0.194 nan 8.360 nan 0.000 0.518 32 N N 0.313 119.123 118.700 0.185 0.000 2.251 32 N HA 0.151 4.894 4.740 0.006 0.000 0.217 32 N C -0.624 175.031 175.510 0.242 0.000 1.124 32 N CA 0.239 53.447 53.050 0.263 0.000 0.843 32 N CB 0.755 39.320 38.487 0.129 0.000 1.024 32 N HN 0.165 nan 8.380 nan 0.000 0.501 33 I N 2.426 123.082 120.570 0.143 0.000 2.389 33 I HA 0.289 4.462 4.170 0.006 0.000 0.288 33 I C -2.249 173.571 176.117 -0.495 0.000 0.999 33 I CA -2.196 59.005 61.300 -0.164 0.000 1.129 33 I CB 2.502 40.447 38.000 -0.092 0.000 1.288 33 I HN -0.271 nan 8.210 nan 0.000 0.444 34 P HA 0.130 nan 4.420 nan 0.000 0.271 34 P C -1.105 175.929 177.300 -0.443 0.000 1.216 34 P CA -0.272 62.080 63.100 -1.248 0.000 0.776 34 P CB 1.121 32.130 31.700 -1.152 0.000 0.881 35 K N 1.888 122.152 120.400 -0.226 0.000 2.267 35 K HA 0.296 4.619 4.320 0.006 0.000 0.246 35 K C 0.165 176.725 176.600 -0.067 0.000 0.954 35 K CA -1.232 54.996 56.287 -0.097 0.000 0.824 35 K CB 1.790 34.277 32.500 -0.021 0.000 1.167 35 K HN 0.435 nan 8.250 nan 0.000 0.431 36 K N 0.122 120.498 120.400 -0.040 0.000 2.550 36 K HA -0.094 4.229 4.320 0.006 0.000 0.280 36 K C 0.781 177.384 176.600 0.005 0.000 0.987 36 K CA 1.766 58.045 56.287 -0.013 0.000 1.048 36 K CB -0.111 32.390 32.500 0.001 0.000 0.879 36 K HN 0.776 nan 8.250 nan 0.000 0.491 37 G N 2.744 111.558 108.800 0.024 0.000 2.253 37 G HA2 -0.316 3.648 3.960 0.006 0.000 0.251 37 G HA3 -0.316 3.648 3.960 0.006 0.000 0.251 37 G C -0.117 174.829 174.900 0.076 0.000 0.998 37 G CA 0.327 45.460 45.100 0.055 0.000 0.621 37 G HN 0.798 nan 8.290 nan 0.000 0.524 38 N N 1.239 119.948 118.700 0.015 0.000 2.479 38 N HA 0.352 5.095 4.740 0.006 0.000 0.257 38 N C -0.017 175.418 175.510 -0.124 0.000 1.232 38 N CA 0.058 53.109 53.050 0.003 0.000 0.920 38 N CB 0.618 39.130 38.487 0.042 0.000 1.105 38 N HN 0.457 nan 8.380 nan 0.000 0.444 39 E N 1.972 122.073 120.200 -0.165 0.000 2.259 39 E HA 0.176 4.529 4.350 0.006 0.000 0.281 39 E C -1.169 175.242 176.600 -0.316 0.000 1.037 39 E CA -0.497 55.643 56.400 -0.433 0.000 0.854 39 E CB 0.744 30.221 29.700 -0.371 0.000 1.051 39 E HN 0.176 nan 8.360 nan 0.000 0.409 40 V N 3.795 123.403 119.914 -0.511 0.000 2.581 40 V HA 0.345 4.469 4.120 0.006 0.000 0.303 40 V C -0.130 175.785 176.094 -0.298 0.000 1.041 40 V CA -0.664 61.407 62.300 -0.381 0.000 0.907 40 V CB 2.152 33.602 31.823 -0.622 0.000 0.994 40 V HN 0.723 nan 8.190 nan 0.000 0.442 41 T N 4.017 118.503 114.554 -0.114 0.000 2.809 41 T HA 0.687 5.040 4.350 0.006 0.000 0.284 41 T C -0.430 174.286 174.700 0.025 0.000 0.992 41 T CA -0.395 61.664 62.100 -0.068 0.000 0.957 41 T CB 1.390 70.214 68.868 -0.074 0.000 0.942 41 T HN 0.804 nan 8.240 nan 0.000 0.439 42 V N 0.518 120.496 119.914 0.108 0.000 3.165 42 V HA 0.730 4.853 4.120 0.006 0.000 0.309 42 V C -1.504 174.659 176.094 0.114 0.000 1.267 42 V CA -0.965 61.441 62.300 0.176 0.000 1.067 42 V CB 2.394 34.426 31.823 0.348 0.000 1.082 42 V HN 0.799 nan 8.190 nan 0.000 0.451 43 H N 0.624 119.787 119.070 0.155 0.000 2.622 43 H HA 0.802 5.360 4.556 0.004 0.000 0.363 43 H C -1.447 173.934 175.328 0.089 0.000 1.151 43 H CA 0.165 56.154 56.048 -0.099 0.000 1.184 43 H CB 1.966 31.512 29.762 -0.361 0.000 1.643 43 H HN 0.949 nan 8.280 nan 0.000 0.531 44 Y N -0.947 119.406 120.300 0.089 0.000 2.638 44 Y HA 0.613 5.167 4.550 0.006 0.000 0.335 44 Y C -2.037 173.975 175.900 0.186 0.000 1.155 44 Y CA -0.961 57.268 58.100 0.215 0.000 1.046 44 Y CB 0.717 39.434 38.460 0.429 0.000 1.303 44 Y HN 0.212 nan 8.280 nan 0.000 0.460 45 V N 1.754 121.905 119.914 0.395 0.000 2.569 45 V HA 0.815 4.939 4.120 0.006 0.000 0.301 45 V C -0.128 176.098 176.094 0.220 0.000 1.044 45 V CA -0.276 62.145 62.300 0.201 0.000 0.874 45 V CB 1.570 33.473 31.823 0.134 0.000 1.002 45 V HN 1.221 nan 8.190 nan 0.000 0.424 46 G N 3.889 112.620 108.800 -0.116 0.000 2.452 46 G HA2 0.815 4.778 3.960 0.006 0.000 0.324 46 G HA3 0.815 4.778 3.960 0.006 0.000 0.324 46 G C -0.980 173.230 174.900 -1.151 0.000 1.214 46 G CA -0.652 43.939 45.100 -0.849 0.000 0.947 46 G HN 0.785 nan 8.290 nan 0.000 0.478 47 K N 0.985 120.951 120.400 -0.724 0.000 2.509 47 K HA 0.619 4.943 4.320 0.006 0.000 0.266 47 K C -1.340 175.325 176.600 0.109 0.000 0.987 47 K CA -1.065 55.071 56.287 -0.250 0.000 0.868 47 K CB 2.005 34.428 32.500 -0.128 0.000 1.421 47 K HN 0.322 nan 8.250 nan 0.000 0.444 48 L N 2.199 123.565 121.223 0.239 0.000 2.276 48 L HA 0.188 4.531 4.340 0.006 0.000 0.286 48 L C 1.534 178.453 176.870 0.081 0.000 1.061 48 L CA -0.269 54.669 54.840 0.164 0.000 0.807 48 L CB 1.375 43.507 42.059 0.121 0.000 1.177 48 L HN 0.949 nan 8.230 nan 0.000 0.429 49 E N 1.374 121.613 120.200 0.064 0.000 2.110 49 E HA -0.221 4.133 4.350 0.006 0.000 0.193 49 E C 1.937 178.561 176.600 0.040 0.000 0.988 49 E CA 1.541 57.969 56.400 0.047 0.000 0.804 49 E CB 0.310 30.040 29.700 0.050 0.000 0.745 49 E HN 0.843 nan 8.360 nan 0.000 0.458 50 S N -0.232 115.492 115.700 0.040 0.000 2.359 50 S HA -0.199 4.274 4.470 0.006 0.000 0.224 50 S C 2.193 176.810 174.600 0.027 0.000 1.035 50 S CA 1.979 60.197 58.200 0.030 0.000 1.018 50 S CB -0.821 62.394 63.200 0.024 0.000 0.876 50 S HN 0.421 nan 8.310 nan 0.000 0.448 51 T N -3.646 110.928 114.554 0.033 0.000 3.014 51 T HA 0.511 4.865 4.350 0.006 0.000 0.250 51 T C 1.702 176.421 174.700 0.031 0.000 1.060 51 T CA 0.822 62.940 62.100 0.030 0.000 1.040 51 T CB -0.173 68.715 68.868 0.033 0.000 0.971 51 T HN 1.309 nan 8.240 nan 0.000 0.497 52 G N 1.610 110.431 108.800 0.035 0.000 2.189 52 G HA2 -0.310 3.653 3.960 0.006 0.000 0.267 52 G HA3 -0.310 3.653 3.960 0.006 0.000 0.267 52 G C -0.009 174.905 174.900 0.024 0.000 0.975 52 G CA 0.558 45.674 45.100 0.026 0.000 0.644 52 G HN 0.840 nan 8.290 nan 0.000 0.537 53 K N 0.655 121.079 120.400 0.039 0.000 2.205 53 K HA 0.540 4.864 4.320 0.006 0.000 0.279 53 K C 0.584 177.210 176.600 0.042 0.000 1.027 53 K CA -0.698 55.612 56.287 0.038 0.000 0.932 53 K CB 1.040 33.569 32.500 0.048 0.000 1.032 53 K HN -0.013 nan 8.250 nan 0.000 0.466 54 V N 6.672 126.579 119.914 -0.011 0.000 2.521 54 V HA -0.028 4.095 4.120 0.006 0.000 0.286 54 V C 0.699 176.773 176.094 -0.033 0.000 1.034 54 V CA 0.244 62.484 62.300 -0.100 0.000 1.045 54 V CB 0.045 31.812 31.823 -0.093 0.000 0.974 54 V HN 0.804 nan 8.190 nan 0.000 0.480 55 F N 1.449 121.397 119.950 -0.005 0.000 2.731 55 F HA 0.586 5.116 4.527 0.006 0.000 0.298 55 F C 0.336 176.157 175.800 0.035 0.000 1.106 55 F CA -0.434 57.568 58.000 0.003 0.000 1.329 55 F CB 0.272 39.261 39.000 -0.018 0.000 1.100 55 F HN 0.506 nan 8.300 nan 0.000 0.592 56 D N -0.667 119.609 120.400 -0.207 0.000 2.728 56 D HA 0.469 5.113 4.640 0.006 0.000 0.249 56 D C -1.626 174.632 176.300 -0.070 0.000 1.225 56 D CA -0.222 53.783 54.000 0.009 0.000 0.748 56 D CB 1.930 42.904 40.800 0.291 0.000 1.326 56 D HN 0.076 nan 8.370 nan 0.000 0.426 57 S N -0.117 115.517 115.700 -0.110 0.000 2.556 57 S HA 0.387 4.860 4.470 0.006 0.000 0.280 57 S C 0.481 174.780 174.600 -0.502 0.000 1.141 57 S CA 0.172 58.133 58.200 -0.397 0.000 0.883 57 S CB 0.874 63.999 63.200 -0.124 0.000 1.103 57 S HN 0.654 nan 8.310 nan 0.000 0.453 58 S N 2.701 117.836 115.700 -0.940 0.000 2.474 58 S HA 0.017 4.491 4.470 0.006 0.000 0.235 58 S C 1.286 175.746 174.600 -0.233 0.000 0.997 58 S CA 0.717 58.630 58.200 -0.478 0.000 0.949 58 S CB -0.752 62.230 63.200 -0.362 0.000 0.766 58 S HN 0.679 nan 8.310 nan 0.000 0.517 59 F N 2.174 122.053 119.950 -0.119 0.000 2.661 59 F HA 0.066 4.596 4.527 0.004 0.000 0.298 59 F C 1.761 177.524 175.800 -0.061 0.000 1.137 59 F CA 0.252 58.188 58.000 -0.105 0.000 1.454 59 F CB -0.156 38.745 39.000 -0.166 0.000 1.103 59 F HN 0.163 nan 8.300 nan 0.000 0.577 60 D N 0.201 120.652 120.400 0.086 0.000 2.183 60 D HA -0.087 4.557 4.640 0.006 0.000 0.203 60 D C 1.926 178.264 176.300 0.063 0.000 0.969 60 D CA 1.096 55.133 54.000 0.062 0.000 0.842 60 D CB -0.174 40.647 40.800 0.034 0.000 0.957 60 D HN 0.316 nan 8.370 nan 0.000 0.484 61 R N -0.411 120.128 120.500 0.064 0.000 2.307 61 R HA 0.137 4.480 4.340 0.006 0.000 0.200 61 R C 0.228 176.585 176.300 0.095 0.000 0.893 61 R CA 0.024 56.166 56.100 0.069 0.000 1.042 61 R CB 0.024 30.362 30.300 0.063 0.000 1.059 61 R HN -0.103 nan 8.270 nan 0.000 0.530 62 N N 0.745 119.524 118.700 0.132 0.000 2.756 62 N HA -0.143 4.600 4.740 0.006 0.000 0.248 62 N C -1.734 173.885 175.510 0.183 0.000 1.062 62 N CA 0.470 53.639 53.050 0.197 0.000 0.696 62 N CB -0.831 37.753 38.487 0.161 0.000 0.946 62 N HN 0.036 nan 8.380 nan 0.000 0.548 63 V N 1.940 121.944 119.914 0.151 0.000 2.419 63 V HA 0.465 4.588 4.120 0.006 0.000 0.287 63 V C -1.883 174.227 176.094 0.027 0.000 1.017 63 V CA -1.245 61.111 62.300 0.092 0.000 0.844 63 V CB 1.922 33.796 31.823 0.084 0.000 1.011 63 V HN 0.156 nan 8.190 nan 0.000 0.429 64 P HA 0.038 nan 4.420 nan 0.000 0.267 64 P C -0.739 176.563 177.300 0.004 0.000 1.200 64 P CA -0.044 62.845 63.100 -0.350 0.000 0.772 64 P CB 0.686 32.132 31.700 -0.423 0.000 0.855 65 F N 3.525 123.466 119.950 -0.016 0.000 2.411 65 F HA 0.356 4.886 4.527 0.005 0.000 0.350 65 F C 0.113 176.008 175.800 0.158 0.000 1.114 65 F CA -0.461 57.621 58.000 0.136 0.000 1.135 65 F CB 0.871 40.059 39.000 0.314 0.000 1.120 65 F HN 0.135 nan 8.300 nan 0.000 0.495 66 K N 7.589 127.628 120.400 -0.602 0.000 2.270 66 K HA 0.590 4.913 4.320 0.006 0.000 0.255 66 K C -1.384 174.814 176.600 -0.670 0.000 0.936 66 K CA -0.670 55.296 56.287 -0.536 0.000 0.809 66 K CB 2.212 34.538 32.500 -0.291 0.000 1.131 66 K HN 0.650 nan 8.250 nan 0.000 0.427 67 F N -1.464 118.073 119.950 -0.688 0.000 2.711 67 F HA 0.450 4.980 4.527 0.005 0.000 0.313 67 F C -1.273 174.306 175.800 -0.368 0.000 1.141 67 F CA -1.279 56.450 58.000 -0.452 0.000 0.941 67 F CB 1.000 39.787 39.000 -0.355 0.000 1.349 67 F HN 0.374 nan 8.300 nan 0.000 0.464 68 H N 1.851 120.905 119.070 -0.027 0.000 2.488 68 H HA 0.494 5.053 4.556 0.005 0.000 0.322 68 H C -0.647 174.659 175.328 -0.037 0.000 1.078 68 H CA -0.706 55.269 56.048 -0.121 0.000 1.260 68 H CB 1.515 31.263 29.762 -0.023 0.000 1.425 68 H HN 0.748 nan 8.280 nan 0.000 0.471 69 L N 3.210 124.356 121.223 -0.129 0.000 2.499 69 L HA 0.018 4.362 4.340 0.006 0.000 0.273 69 L C 0.203 177.137 176.870 0.107 0.000 1.195 69 L CA 0.266 55.104 54.840 -0.003 0.000 0.882 69 L CB -0.325 41.655 42.059 -0.131 0.000 1.133 69 L HN 0.848 nan 8.230 nan 0.000 0.483 70 E N 3.534 123.838 120.200 0.174 0.000 2.230 70 E HA -0.251 4.102 4.350 0.006 0.000 0.206 70 E C -0.187 176.472 176.600 0.098 0.000 1.309 70 E CA 0.467 56.939 56.400 0.120 0.000 0.697 70 E CB -0.713 29.029 29.700 0.070 0.000 1.146 70 E HN 0.661 nan 8.360 nan 0.000 0.363 71 Q N -0.908 118.966 119.800 0.123 0.000 2.127 71 Q HA 0.173 4.516 4.340 0.006 0.000 0.222 71 Q C 1.156 177.199 176.000 0.071 0.000 0.794 71 Q CA 0.575 56.429 55.803 0.085 0.000 1.010 71 Q CB 1.561 30.353 28.738 0.091 0.000 1.170 71 Q HN 0.594 nan 8.270 nan 0.000 0.479 72 G N 1.786 110.632 108.800 0.077 0.000 2.143 72 G HA2 -0.330 3.634 3.960 0.006 0.000 0.248 72 G HA3 -0.330 3.634 3.960 0.006 0.000 0.248 72 G C 0.662 175.587 174.900 0.041 0.000 0.991 72 G CA 0.807 45.934 45.100 0.046 0.000 0.689 72 G HN 0.406 nan 8.290 nan 0.000 0.522 73 E N -0.828 119.422 120.200 0.082 0.000 2.299 73 E HA 0.284 4.637 4.350 0.006 0.000 0.193 73 E C 1.352 177.942 176.600 -0.017 0.000 0.998 73 E CA 1.071 57.519 56.400 0.080 0.000 0.851 73 E CB 0.190 30.009 29.700 0.198 0.000 0.795 73 E HN 0.953 nan 8.360 nan 0.000 0.492 74 V N -0.984 118.881 119.914 -0.082 0.000 3.074 74 V HA 0.398 4.522 4.120 0.006 0.000 0.314 74 V C 0.248 176.216 176.094 -0.210 0.000 1.117 74 V CA -1.425 60.710 62.300 -0.274 0.000 1.014 74 V CB 1.367 32.858 31.823 -0.553 0.000 1.057 74 V HN 0.132 nan 8.190 nan 0.000 0.438 75 I N -0.858 119.514 120.570 -0.330 0.000 2.880 75 I HA 0.134 4.308 4.170 0.006 0.000 0.296 75 I C 1.603 177.676 176.117 -0.074 0.000 1.220 75 I CA 0.046 61.179 61.300 -0.278 0.000 1.435 75 I CB 0.081 37.813 38.000 -0.445 0.000 1.339 75 I HN 0.909 nan 8.210 nan 0.000 0.583 76 K N 4.324 124.717 120.400 -0.012 0.000 2.089 76 K HA -0.188 4.135 4.320 0.006 0.000 0.210 76 K C 1.987 178.676 176.600 0.149 0.000 1.048 76 K CA 2.104 58.448 56.287 0.095 0.000 0.926 76 K CB -0.597 31.985 32.500 0.138 0.000 0.714 76 K HN 1.023 nan 8.250 nan 0.000 0.448 77 G N -0.042 108.861 108.800 0.173 0.000 2.469 77 G HA2 -0.265 3.698 3.960 0.006 0.000 0.220 77 G HA3 -0.265 3.698 3.960 0.006 0.000 0.220 77 G C 1.014 175.970 174.900 0.093 0.000 1.136 77 G CA 0.931 46.103 45.100 0.121 0.000 0.759 77 G HN 0.412 nan 8.290 nan 0.000 0.562 78 W N 1.023 122.238 121.300 -0.141 0.000 2.379 78 W HA 0.090 4.753 4.660 0.005 0.000 0.307 78 W C 2.342 178.827 176.519 -0.056 0.000 1.200 78 W CA 1.113 58.345 57.345 -0.189 0.000 1.297 78 W CB -0.093 29.133 29.460 -0.390 0.000 1.140 78 W HN 0.121 nan 8.180 nan 0.000 0.507 79 D N -0.119 120.413 120.400 0.220 0.000 2.123 79 D HA -0.180 4.463 4.640 0.006 0.000 0.196 79 D C 2.184 178.543 176.300 0.098 0.000 0.992 79 D CA 1.599 55.723 54.000 0.207 0.000 0.833 79 D CB -0.469 40.431 40.800 0.167 0.000 0.954 79 D HN 0.159 nan 8.370 nan 0.000 0.455 80 I N 0.320 120.921 120.570 0.052 0.000 2.179 80 I HA -0.273 3.901 4.170 0.006 0.000 0.242 80 I C 2.826 178.911 176.117 -0.053 0.000 1.088 80 I CA 0.662 61.957 61.300 -0.008 0.000 1.357 80 I CB -0.211 37.763 38.000 -0.042 0.000 1.051 80 I HN 0.138 nan 8.210 nan 0.000 0.409 81 C N 0.480 119.728 119.300 -0.087 0.000 2.453 81 C HA -0.093 4.371 4.460 0.006 0.000 0.277 81 C C 2.876 177.781 174.990 -0.142 0.000 1.262 81 C CA 0.794 59.725 59.018 -0.145 0.000 1.718 81 C CB -0.641 26.958 27.740 -0.236 0.000 2.031 81 C HN 0.352 nan 8.230 nan 0.000 0.480 82 V N 2.106 121.951 119.914 -0.113 0.000 2.427 82 V HA -0.135 3.988 4.120 0.006 0.000 0.248 82 V C 2.711 178.748 176.094 -0.096 0.000 1.051 82 V CA 2.314 64.565 62.300 -0.081 0.000 1.048 82 V CB -0.884 30.996 31.823 0.096 0.000 0.666 82 V HN 0.816 nan 8.190 nan 0.000 0.456 83 S N 0.851 116.512 115.700 -0.064 0.000 2.469 83 S HA -0.135 4.339 4.470 0.006 0.000 0.238 83 S C 1.797 176.331 174.600 -0.110 0.000 0.998 83 S CA 1.228 59.371 58.200 -0.095 0.000 0.957 83 S CB -0.446 62.723 63.200 -0.050 0.000 0.764 83 S HN 0.733 nan 8.310 nan 0.000 0.514 84 S N -0.075 115.564 115.700 -0.102 0.000 2.540 84 S HA 0.417 4.890 4.470 0.006 0.000 0.218 84 S C 0.387 174.925 174.600 -0.104 0.000 0.977 84 S CA -0.692 57.450 58.200 -0.096 0.000 0.918 84 S CB -0.422 62.725 63.200 -0.087 0.000 0.806 84 S HN 0.433 nan 8.310 nan 0.000 0.496 85 M N 1.554 121.081 119.600 -0.121 0.000 2.444 85 M HA 0.488 4.971 4.480 0.006 0.000 0.319 85 M C 0.295 176.529 176.300 -0.110 0.000 1.183 85 M CA -0.412 54.823 55.300 -0.109 0.000 1.032 85 M CB 1.274 33.808 32.600 -0.110 0.000 1.569 85 M HN 0.032 nan 8.290 nan 0.000 0.468 86 R N 0.667 121.129 120.500 -0.063 0.000 2.732 86 R HA 0.386 4.730 4.340 0.006 0.000 0.278 86 R C -0.585 175.729 176.300 0.024 0.000 0.976 86 R CA -0.993 55.092 56.100 -0.024 0.000 0.963 86 R CB 1.719 32.015 30.300 -0.007 0.000 1.150 86 R HN 0.538 nan 8.270 nan 0.000 0.478 87 K N 1.852 122.316 120.400 0.106 0.000 2.524 87 K HA -0.198 4.125 4.320 0.006 0.000 0.279 87 K C -0.180 176.467 176.600 0.079 0.000 0.993 87 K CA 0.622 56.997 56.287 0.147 0.000 1.030 87 K CB 0.215 32.836 32.500 0.201 0.000 0.891 87 K HN 0.606 nan 8.250 nan 0.000 0.488 88 N N 1.015 119.760 118.700 0.074 0.000 2.909 88 N HA -0.212 4.531 4.740 0.006 0.000 0.242 88 N C -0.606 174.931 175.510 0.045 0.000 0.975 88 N CA 1.243 54.328 53.050 0.060 0.000 0.921 88 N CB -0.874 37.643 38.487 0.050 0.000 1.112 88 N HN 0.819 nan 8.380 nan 0.000 0.581 89 E N 1.294 121.512 120.200 0.030 0.000 2.366 89 E HA 0.201 4.555 4.350 0.006 0.000 0.266 89 E C -0.480 176.130 176.600 0.016 0.000 1.051 89 E CA 0.084 56.490 56.400 0.009 0.000 0.884 89 E CB 0.648 30.338 29.700 -0.017 0.000 1.006 89 E HN 0.036 nan 8.360 nan 0.000 0.417 90 K N 3.437 123.844 120.400 0.012 0.000 2.292 90 K HA 0.425 4.749 4.320 0.006 0.000 0.257 90 K C -0.900 175.698 176.600 -0.003 0.000 0.940 90 K CA -0.765 55.538 56.287 0.025 0.000 0.811 90 K CB 1.338 33.864 32.500 0.044 0.000 1.120 90 K HN 0.680 nan 8.250 nan 0.000 0.428 91 C N 0.897 120.191 119.300 -0.010 0.000 3.291 91 C HA 0.755 5.218 4.460 0.006 0.000 0.316 91 C C -1.517 173.468 174.990 -0.009 0.000 1.391 91 C CA -1.234 57.764 59.018 -0.033 0.000 1.394 91 C CB 0.524 28.220 27.740 -0.073 0.000 1.744 91 C HN 0.843 nan 8.230 nan 0.000 0.461 92 L N 1.919 123.136 121.223 -0.011 0.000 2.356 92 L HA 0.850 5.194 4.340 0.006 0.000 0.277 92 L C -0.779 176.094 176.870 0.005 0.000 0.996 92 L CA -0.366 54.487 54.840 0.022 0.000 0.822 92 L CB 1.505 43.584 42.059 0.033 0.000 1.256 92 L HN 0.955 nan 8.230 nan 0.000 0.413 93 V N 6.233 126.167 119.914 0.033 0.000 2.540 93 V HA 0.607 4.730 4.120 0.006 0.000 0.302 93 V C -0.672 175.473 176.094 0.085 0.000 1.035 93 V CA -0.654 61.657 62.300 0.019 0.000 0.873 93 V CB 1.809 33.602 31.823 -0.050 0.000 0.992 93 V HN 0.939 nan 8.190 nan 0.000 0.428 94 R N 6.473 127.006 120.500 0.055 0.000 2.255 94 R HA 0.628 4.971 4.340 0.006 0.000 0.326 94 R C -1.224 175.125 176.300 0.080 0.000 0.986 94 R CA -0.462 55.684 56.100 0.076 0.000 0.847 94 R CB 0.924 31.255 30.300 0.051 0.000 1.111 94 R HN 0.766 nan 8.270 nan 0.000 0.452 95 I N 4.323 124.979 120.570 0.143 0.000 2.411 95 I HA 0.217 4.391 4.170 0.006 0.000 0.284 95 I C -0.037 176.185 176.117 0.175 0.000 1.012 95 I CA -0.678 60.718 61.300 0.161 0.000 1.119 95 I CB 1.901 40.054 38.000 0.256 0.000 1.261 95 I HN 0.551 nan 8.210 nan 0.000 0.448 96 E N 3.319 123.627 120.200 0.180 0.000 2.373 96 E HA 0.071 4.424 4.350 0.006 0.000 0.263 96 E C 1.133 177.843 176.600 0.184 0.000 1.073 96 E CA -0.034 56.472 56.400 0.176 0.000 0.894 96 E CB 1.031 30.838 29.700 0.179 0.000 1.008 96 E HN 0.747 nan 8.360 nan 0.000 0.420 97 S N 2.782 118.555 115.700 0.122 0.000 2.399 97 S HA -0.382 4.091 4.470 0.006 0.000 0.235 97 S C 1.966 176.591 174.600 0.041 0.000 1.063 97 S CA 2.123 60.375 58.200 0.087 0.000 1.070 97 S CB -0.420 62.817 63.200 0.061 0.000 0.904 97 S HN 0.737 nan 8.310 nan 0.000 0.456 98 M N 0.276 119.880 119.600 0.007 0.000 2.144 98 M HA -0.149 4.335 4.480 0.006 0.000 0.260 98 M C 0.958 177.078 176.300 -0.301 0.000 1.067 98 M CA 1.730 56.928 55.300 -0.170 0.000 1.095 98 M CB -0.223 32.218 32.600 -0.266 0.000 1.365 98 M HN 0.449 nan 8.290 nan 0.000 0.406 99 Y N -0.475 119.824 120.300 -0.002 0.000 2.524 99 Y HA 0.408 4.961 4.550 0.005 0.000 0.266 99 Y C 1.343 177.212 175.900 -0.052 0.000 1.180 99 Y CA -0.123 57.967 58.100 -0.016 0.000 1.244 99 Y CB -0.115 38.350 38.460 0.009 0.000 1.125 99 Y HN 0.258 nan 8.280 nan 0.000 0.524 100 G N -1.257 107.565 108.800 0.036 0.000 3.414 100 G HA2 0.064 4.028 3.960 0.006 0.000 0.196 100 G HA3 0.064 4.028 3.960 0.006 0.000 0.196 100 G C -0.437 174.283 174.900 -0.300 0.000 1.486 100 G CA -0.234 44.800 45.100 -0.109 0.000 0.811 100 G HN 0.125 nan 8.290 nan 0.000 0.704 101 Y N 1.897 122.215 120.300 0.029 0.000 2.571 101 Y HA 0.380 4.933 4.550 0.005 0.000 0.275 101 Y C 1.889 177.779 175.900 -0.018 0.000 1.179 101 Y CA -0.234 57.860 58.100 -0.010 0.000 1.242 101 Y CB 0.047 38.488 38.460 -0.033 0.000 1.126 101 Y HN 0.780 nan 8.280 nan 0.000 0.524 102 G N 0.769 109.612 108.800 0.071 0.000 2.602 102 G HA2 -0.417 3.547 3.960 0.006 0.000 0.317 102 G HA3 -0.417 3.547 3.960 0.006 0.000 0.317 102 G C 0.808 175.734 174.900 0.043 0.000 1.327 102 G CA 0.956 46.077 45.100 0.034 0.000 0.971 102 G HN 0.339 nan 8.290 nan 0.000 0.540 103 D N 0.666 121.079 120.400 0.021 0.000 2.277 103 D HA 0.133 4.776 4.640 0.006 0.000 0.208 103 D C 2.457 178.765 176.300 0.013 0.000 0.962 103 D CA 1.342 55.350 54.000 0.014 0.000 0.865 103 D CB -0.147 40.655 40.800 0.003 0.000 0.939 103 D HN 0.533 nan 8.370 nan 0.000 0.510 104 E N 0.509 120.723 120.200 0.023 0.000 2.072 104 E HA 0.184 4.537 4.350 0.006 0.000 0.191 104 E C 1.409 178.008 176.600 -0.001 0.000 0.985 104 E CA 0.894 57.302 56.400 0.014 0.000 0.801 104 E CB -0.289 29.427 29.700 0.028 0.000 0.750 104 E HN 0.242 nan 8.360 nan 0.000 0.452 105 G N -0.712 108.105 108.800 0.028 0.000 2.725 105 G HA2 -0.259 3.704 3.960 0.006 0.000 0.220 105 G HA3 -0.259 3.704 3.960 0.006 0.000 0.220 105 G C -0.598 174.191 174.900 -0.186 0.000 1.357 105 G CA -0.512 44.561 45.100 -0.046 0.000 0.866 105 G HN 0.517 nan 8.290 nan 0.000 0.548 106 C N 0.898 119.957 119.300 -0.402 0.000 2.516 106 C HA 0.855 5.318 4.460 0.006 0.000 0.338 106 C C 1.394 176.162 174.990 -0.370 0.000 1.132 106 C CA 1.549 60.230 59.018 -0.561 0.000 1.310 106 C CB 0.324 27.268 27.740 -1.326 0.000 1.898 106 C HN 2.943 nan 8.230 nan 0.000 0.452 107 G N 5.416 114.072 108.800 -0.240 0.000 2.602 107 G HA2 -0.247 3.716 3.960 0.006 0.000 0.306 107 G HA3 -0.247 3.716 3.960 0.006 0.000 0.306 107 G C 0.323 175.129 174.900 -0.155 0.000 1.301 107 G CA 0.874 45.872 45.100 -0.169 0.000 0.974 107 G HN 0.893 nan 8.290 nan 0.000 0.547 108 E N -0.324 119.796 120.200 -0.132 0.000 2.538 108 E HA 0.303 4.656 4.350 0.006 0.000 0.207 108 E C 2.007 178.528 176.600 -0.131 0.000 1.002 108 E CA 0.550 56.883 56.400 -0.111 0.000 0.952 108 E CB 0.727 30.383 29.700 -0.074 0.000 1.031 108 E HN 0.325 nan 8.360 nan 0.000 0.476 109 S N 0.409 115.998 115.700 -0.186 0.000 2.421 109 S HA 0.142 4.616 4.470 0.006 0.000 0.224 109 S C 0.779 175.169 174.600 -0.349 0.000 1.035 109 S CA 0.232 58.293 58.200 -0.231 0.000 0.953 109 S CB 0.359 63.412 63.200 -0.244 0.000 0.810 109 S HN 0.107 nan 8.310 nan 0.000 0.497 110 I N 2.828 123.167 120.570 -0.385 0.000 2.420 110 I HA 0.395 4.568 4.170 0.006 0.000 0.282 110 I C -2.661 173.322 176.117 -0.222 0.000 1.019 110 I CA -2.512 58.562 61.300 -0.376 0.000 1.130 110 I CB 2.027 39.721 38.000 -0.509 0.000 1.262 110 I HN 0.091 nan 8.210 nan 0.000 0.454 111 P HA 0.094 nan 4.420 nan 0.000 0.272 111 P C 0.353 177.625 177.300 -0.047 0.000 1.240 111 P CA -0.179 62.872 63.100 -0.082 0.000 0.791 111 P CB 0.561 32.227 31.700 -0.056 0.000 0.978 112 G N 0.672 109.455 108.800 -0.027 0.000 2.594 112 G HA2 0.059 4.022 3.960 0.006 0.000 0.243 112 G HA3 0.059 4.022 3.960 0.006 0.000 0.243 112 G C 0.080 174.987 174.900 0.011 0.000 1.229 112 G CA -0.357 44.743 45.100 0.000 0.000 0.843 112 G HN 0.682 nan 8.290 nan 0.000 0.578 113 N N -0.920 117.796 118.700 0.027 0.000 2.735 113 N HA -0.172 4.571 4.740 0.006 0.000 0.248 113 N C -0.063 175.469 175.510 0.037 0.000 1.083 113 N CA 1.237 54.305 53.050 0.030 0.000 0.703 113 N CB -1.032 37.467 38.487 0.019 0.000 1.005 113 N HN 0.390 nan 8.380 nan 0.000 0.550 114 S N 0.034 115.763 115.700 0.049 0.000 2.489 114 S HA 0.518 4.991 4.470 0.006 0.000 0.291 114 S C 0.606 175.256 174.600 0.083 0.000 1.151 114 S CA -0.678 57.553 58.200 0.051 0.000 1.082 114 S CB 2.642 65.859 63.200 0.027 0.000 1.019 114 S HN 0.084 nan 8.310 nan 0.000 0.492 115 V N 4.572 124.533 119.914 0.078 0.000 2.465 115 V HA 0.400 4.523 4.120 0.006 0.000 0.279 115 V C -0.188 175.972 176.094 0.110 0.000 1.045 115 V CA -0.462 61.896 62.300 0.098 0.000 0.938 115 V CB 0.823 32.694 31.823 0.079 0.000 0.986 115 V HN 0.673 nan 8.190 nan 0.000 0.467 116 L N 5.794 127.107 121.223 0.149 0.000 2.334 116 L HA 0.644 4.987 4.340 0.006 0.000 0.276 116 L C -0.747 176.187 176.870 0.107 0.000 1.014 116 L CA -0.568 54.359 54.840 0.145 0.000 0.815 116 L CB 1.763 43.985 42.059 0.271 0.000 1.268 116 L HN 0.391 nan 8.230 nan 0.000 0.428 117 L N 2.769 123.973 121.223 -0.031 0.000 2.349 117 L HA 0.550 4.894 4.340 0.006 0.000 0.278 117 L C -1.196 175.590 176.870 -0.139 0.000 0.996 117 L CA -0.180 54.654 54.840 -0.010 0.000 0.825 117 L CB 1.593 43.650 42.059 -0.004 0.000 1.243 117 L HN 0.358 nan 8.230 nan 0.000 0.412 118 F N 0.996 121.006 119.950 0.100 0.000 2.540 118 F HA 0.420 4.950 4.527 0.005 0.000 0.317 118 F C 0.104 175.932 175.800 0.046 0.000 1.104 118 F CA -0.641 57.427 58.000 0.113 0.000 0.913 118 F CB 2.246 41.352 39.000 0.176 0.000 1.170 118 F HN 0.347 nan 8.300 nan 0.000 0.450 119 E N 4.022 124.400 120.200 0.298 0.000 2.133 119 E HA 0.573 4.926 4.350 0.006 0.000 0.274 119 E C -1.005 175.716 176.600 0.202 0.000 0.930 119 E CA -0.358 56.151 56.400 0.181 0.000 0.770 119 E CB 1.837 31.631 29.700 0.156 0.000 1.104 119 E HN 0.414 nan 8.360 nan 0.000 0.403 120 I N 2.262 122.877 120.570 0.074 0.000 2.509 120 I HA 0.279 4.452 4.170 0.006 0.000 0.293 120 I C -0.316 175.833 176.117 0.053 0.000 1.020 120 I CA -0.682 60.634 61.300 0.027 0.000 1.088 120 I CB 2.036 39.875 38.000 -0.268 0.000 1.267 120 I HN 0.475 nan 8.210 nan 0.000 0.430 121 E N 6.148 126.422 120.200 0.123 0.000 2.185 121 E HA 0.297 4.650 4.350 0.006 0.000 0.261 121 E C -1.570 175.099 176.600 0.116 0.000 0.879 121 E CA -0.910 55.567 56.400 0.128 0.000 0.756 121 E CB 1.825 31.647 29.700 0.203 0.000 1.152 121 E HN 0.441 nan 8.360 nan 0.000 0.416 122 L N 6.784 128.050 121.223 0.072 0.000 2.363 122 L HA 0.197 4.540 4.340 0.006 0.000 0.286 122 L C 0.092 177.018 176.870 0.094 0.000 1.106 122 L CA 0.355 55.237 54.840 0.071 0.000 0.859 122 L CB 0.239 42.316 42.059 0.031 0.000 1.223 122 L HN 0.863 nan 8.230 nan 0.000 0.446 123 L N 2.958 124.236 121.223 0.092 0.000 2.095 123 L HA 0.106 4.449 4.340 0.006 0.000 0.204 123 L C 0.918 177.829 176.870 0.068 0.000 1.080 123 L CA 0.931 55.819 54.840 0.079 0.000 0.759 123 L CB -0.434 41.656 42.059 0.051 0.000 0.914 123 L HN 0.864 nan 8.230 nan 0.000 0.439 124 S N -1.494 114.257 115.700 0.085 0.000 2.663 124 S HA 0.554 5.028 4.470 0.006 0.000 0.264 124 S C -1.224 173.480 174.600 0.173 0.000 1.112 124 S CA -1.000 57.245 58.200 0.075 0.000 0.823 124 S CB 1.432 64.601 63.200 -0.053 0.000 1.111 124 S HN 0.121 nan 8.310 nan 0.000 0.476 125 F N -1.549 118.342 119.950 -0.098 0.000 2.770 125 F HA 0.891 5.422 4.527 0.006 0.000 0.313 125 F C -1.175 174.561 175.800 -0.106 0.000 1.154 125 F CA -0.991 56.928 58.000 -0.134 0.000 0.923 125 F CB 1.073 39.984 39.000 -0.148 0.000 1.301 125 F HN 1.070 nan 8.300 nan 0.000 0.449 126 R N 0.785 121.262 120.500 -0.038 0.000 2.668 126 R HA 0.552 4.895 4.340 0.006 0.000 0.272 126 R C -1.755 174.551 176.300 0.011 0.000 1.019 126 R CA -0.849 55.188 56.100 -0.104 0.000 0.894 126 R CB 2.471 32.701 30.300 -0.118 0.000 1.228 126 R HN 0.897 nan 8.270 nan 0.000 0.460 127 E N 3.029 123.235 120.200 0.010 0.000 2.331 127 E HA 0.269 4.622 4.350 0.006 0.000 0.272 127 E C -0.501 176.109 176.600 0.016 0.000 1.036 127 E CA -0.612 55.810 56.400 0.036 0.000 0.864 127 E CB 0.943 30.665 29.700 0.036 0.000 1.035 127 E HN 0.457 nan 8.360 nan 0.000 0.408 128 L N 2.258 123.499 121.223 0.030 0.000 2.657 128 L HA 0.324 4.667 4.340 0.006 0.000 0.240 128 L C 0.505 177.384 176.870 0.016 0.000 1.151 128 L CA -0.861 53.995 54.840 0.027 0.000 0.831 128 L CB 0.140 42.230 42.059 0.050 0.000 1.539 128 L HN 0.863 nan 8.230 nan 0.000 0.511 129 E N 0.000 120.207 120.200 0.012 0.000 2.725 129 E HA 0.000 4.353 4.350 0.006 0.000 0.291 129 E CA 0.000 56.403 56.400 0.005 0.000 0.976 129 E CB 0.000 29.703 29.700 0.004 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440