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 1lqv_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLQRLHMLQI SYFRDPYHVW YQGNASLGGH LTHVLEGPDT NTTIIQLQPL DATA SEQUENCE QEPESWARTQ SGLQSYLLQF HGLVRLVHQE RTLAFPLTIR CFLGcELPPE DATA SEQUENCE GSRAHVFFEV AVNGSSFVSF RPERALWQAD TQVTSGVVTF TLQQLNAYNR DATA SEQUENCE TRYELREFLE DTcVQYVQKH IS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 7 G C 0.000 174.909 174.900 0.014 0.000 0.946 7 G CA 0.000 45.105 45.100 0.009 0.000 0.502 8 L N 1.305 122.538 121.223 0.018 0.000 2.282 8 L HA 0.438 4.742 4.340 -0.060 0.000 0.287 8 L C 0.637 177.525 176.870 0.030 0.000 1.075 8 L CA -0.288 54.568 54.840 0.027 0.000 0.839 8 L CB 0.591 42.669 42.059 0.032 0.000 1.219 8 L HN 0.536 nan 8.230 nan 0.000 0.434 9 Q N 6.116 125.937 119.800 0.035 0.000 2.296 9 Q HA 0.387 4.691 4.340 -0.060 0.000 0.262 9 Q C -0.590 175.443 176.000 0.055 0.000 0.981 9 Q CA 0.019 55.845 55.803 0.039 0.000 0.905 9 Q CB 0.788 29.547 28.738 0.036 0.000 1.186 9 Q HN 0.611 nan 8.270 nan 0.000 0.399 10 R N 1.490 122.018 120.500 0.046 0.000 2.710 10 R HA 0.687 4.990 4.340 -0.060 0.000 0.270 10 R C -1.897 174.439 176.300 0.060 0.000 1.021 10 R CA -1.080 55.056 56.100 0.061 0.000 0.889 10 R CB 0.938 31.251 30.300 0.022 0.000 1.243 10 R HN 0.410 nan 8.270 nan 0.000 0.464 11 L N 1.563 122.854 121.223 0.114 0.000 2.376 11 L HA 0.530 4.834 4.340 -0.060 0.000 0.275 11 L C -1.515 175.481 176.870 0.211 0.000 0.987 11 L CA -0.406 54.503 54.840 0.116 0.000 0.828 11 L CB 1.487 43.591 42.059 0.074 0.000 1.249 11 L HN 0.679 nan 8.230 nan 0.000 0.409 12 H N 4.864 123.967 119.070 0.055 0.000 2.533 12 H HA 0.785 5.307 4.556 -0.058 0.000 0.343 12 H C -0.844 174.497 175.328 0.021 0.000 1.160 12 H CA -0.626 55.460 56.048 0.064 0.000 1.218 12 H CB 1.895 31.830 29.762 0.287 0.000 1.566 12 H HN 0.626 nan 8.280 nan 0.000 0.522 13 M N 2.260 121.900 119.600 0.067 0.000 2.378 13 M HA 0.307 4.751 4.480 -0.060 0.000 0.289 13 M C -1.536 174.805 176.300 0.067 0.000 1.136 13 M CA -0.793 54.510 55.300 0.005 0.000 0.917 13 M CB 2.877 35.395 32.600 -0.136 0.000 1.669 13 M HN 0.239 nan 8.290 nan 0.000 0.461 14 L N 2.833 124.099 121.223 0.071 0.000 2.386 14 L HA 0.619 4.922 4.340 -0.060 0.000 0.271 14 L C -1.377 175.490 176.870 -0.006 0.000 0.993 14 L CA 0.051 54.941 54.840 0.082 0.000 0.819 14 L CB 2.092 44.198 42.059 0.079 0.000 1.294 14 L HN 0.777 nan 8.230 nan 0.000 0.414 15 Q N 5.232 125.014 119.800 -0.031 0.000 2.274 15 Q HA 0.533 4.837 4.340 -0.060 0.000 0.268 15 Q C -1.962 174.017 176.000 -0.035 0.000 1.015 15 Q CA -0.709 55.058 55.803 -0.061 0.000 0.775 15 Q CB 1.874 30.521 28.738 -0.152 0.000 1.256 15 Q HN 0.602 nan 8.270 nan 0.000 0.442 16 I N 2.447 123.003 120.570 -0.022 0.000 2.433 16 I HA 0.413 4.547 4.170 -0.060 0.000 0.292 16 I C -0.502 175.548 176.117 -0.112 0.000 1.001 16 I CA -0.659 60.570 61.300 -0.118 0.000 1.119 16 I CB 1.676 39.538 38.000 -0.230 0.000 1.289 16 I HN 0.527 nan 8.210 nan 0.000 0.438 17 S N 6.200 121.829 115.700 -0.118 0.000 2.640 17 S HA 0.541 4.975 4.470 -0.060 0.000 0.320 17 S C -0.935 173.581 174.600 -0.141 0.000 1.097 17 S CA -0.501 57.681 58.200 -0.030 0.000 1.092 17 S CB 0.634 64.055 63.200 0.368 0.000 0.988 17 S HN 0.295 nan 8.310 nan 0.000 0.470 18 Y N 1.966 122.249 120.300 -0.028 0.000 2.404 18 Y HA 0.434 4.948 4.550 -0.061 0.000 0.344 18 Y C -0.351 175.500 175.900 -0.083 0.000 0.970 18 Y CA -0.853 57.277 58.100 0.051 0.000 1.180 18 Y CB 0.234 38.741 38.460 0.079 0.000 1.138 18 Y HN 0.540 nan 8.280 nan 0.000 0.510 19 F N 3.336 123.408 119.950 0.203 0.000 2.371 19 F HA 0.407 4.898 4.527 -0.060 0.000 0.363 19 F C 1.325 177.260 175.800 0.225 0.000 1.122 19 F CA -0.485 57.626 58.000 0.185 0.000 1.129 19 F CB 1.029 40.210 39.000 0.301 0.000 1.173 19 F HN 0.506 nan 8.300 nan 0.000 0.489 20 R N 0.986 121.638 120.500 0.253 0.000 2.090 20 R HA -0.027 4.277 4.340 -0.060 0.000 0.228 20 R C -0.358 176.024 176.300 0.136 0.000 1.110 20 R CA 1.378 57.584 56.100 0.176 0.000 0.973 20 R CB -0.081 30.267 30.300 0.081 0.000 0.869 20 R HN 0.785 nan 8.270 nan 0.000 0.440 21 D N -3.691 116.710 120.400 0.002 0.000 2.759 21 D HA 0.153 4.757 4.640 -0.060 0.000 0.321 21 D C -2.427 173.345 176.300 -0.881 0.000 1.267 21 D CA -1.451 52.264 54.000 -0.475 0.000 0.933 21 D CB 0.813 41.522 40.800 -0.152 0.000 1.431 21 D HN -0.410 nan 8.370 nan 0.000 0.504 22 P HA -0.085 nan 4.420 nan 0.000 0.218 22 P C 0.414 177.365 177.300 -0.582 0.000 1.148 22 P CA 1.406 63.742 63.100 -1.274 0.000 0.822 22 P CB -0.099 30.579 31.700 -1.703 0.000 0.784 23 Y N -3.380 116.882 120.300 -0.063 0.000 2.462 23 Y HA 0.170 4.684 4.550 -0.060 0.000 0.261 23 Y C 0.622 176.329 175.900 -0.322 0.000 1.146 23 Y CA -0.100 57.944 58.100 -0.094 0.000 1.283 23 Y CB -0.731 37.581 38.460 -0.245 0.000 1.090 23 Y HN 0.063 nan 8.280 nan 0.000 0.526 24 H N -0.584 118.561 119.070 0.125 0.000 2.529 24 H HA 0.607 5.127 4.556 -0.060 0.000 0.348 24 H C -1.174 174.014 175.328 -0.233 0.000 1.079 24 H CA -1.058 54.984 56.048 -0.011 0.000 1.198 24 H CB 2.554 32.330 29.762 0.023 0.000 1.521 24 H HN -0.106 nan 8.280 nan 0.000 0.514 25 V N 4.008 123.705 119.914 -0.361 0.000 2.888 25 V HA 0.342 4.426 4.120 -0.060 0.000 0.309 25 V C -1.662 174.104 176.094 -0.547 0.000 1.114 25 V CA -0.720 61.141 62.300 -0.731 0.000 0.940 25 V CB 2.157 33.015 31.823 -1.609 0.000 1.021 25 V HN 0.852 nan 8.190 nan 0.000 0.426 26 W N 6.767 127.757 121.300 -0.518 0.000 2.475 26 W HA 0.572 5.197 4.660 -0.060 0.000 0.317 26 W C -1.942 174.414 176.519 -0.271 0.000 1.046 26 W CA -0.523 56.648 57.345 -0.290 0.000 1.215 26 W CB 1.732 31.151 29.460 -0.069 0.000 1.335 26 W HN 0.594 nan 8.180 nan 0.000 0.471 27 Y N 3.109 123.164 120.300 -0.408 0.000 2.387 27 Y HA 0.334 4.849 4.550 -0.059 0.000 0.330 27 Y C 0.187 175.980 175.900 -0.177 0.000 1.133 27 Y CA -0.741 57.215 58.100 -0.241 0.000 1.152 27 Y CB 1.711 40.004 38.460 -0.279 0.000 1.215 27 Y HN 0.400 nan 8.280 nan 0.000 0.466 28 Q N 1.534 121.458 119.800 0.207 0.000 2.296 28 Q HA 0.638 4.942 4.340 -0.060 0.000 0.254 28 Q C -1.342 174.733 176.000 0.125 0.000 0.936 28 Q CA -0.393 55.539 55.803 0.215 0.000 0.834 28 Q CB 1.712 30.708 28.738 0.430 0.000 1.340 28 Q HN 0.967 nan 8.270 nan 0.000 0.428 29 G N 2.268 111.115 108.800 0.078 0.000 2.687 29 G HA2 0.715 4.638 3.960 -0.060 0.000 0.291 29 G HA3 0.715 4.638 3.960 -0.060 0.000 0.291 29 G C -1.660 173.271 174.900 0.052 0.000 1.420 29 G CA -0.575 44.550 45.100 0.042 0.000 0.796 29 G HN 0.803 nan 8.290 nan 0.000 0.485 30 N N -1.961 116.767 118.700 0.047 0.000 3.116 30 N HA 0.770 5.474 4.740 -0.060 0.000 0.244 30 N C -0.889 174.665 175.510 0.074 0.000 1.485 30 N CA -0.244 52.848 53.050 0.070 0.000 0.884 30 N CB 1.474 40.002 38.487 0.069 0.000 1.415 30 N HN 1.252 nan 8.380 nan 0.000 0.524 31 A N -0.420 122.467 122.820 0.112 0.000 2.539 31 A HA 0.894 5.177 4.320 -0.060 0.000 0.296 31 A C -1.291 176.387 177.584 0.156 0.000 1.073 31 A CA -0.561 51.547 52.037 0.118 0.000 0.700 31 A CB 1.554 20.567 19.000 0.022 0.000 1.296 31 A HN 0.632 nan 8.150 nan 0.000 0.405 32 S N 0.012 115.804 115.700 0.152 0.000 2.540 32 S HA 0.610 5.044 4.470 -0.060 0.000 0.275 32 S C -1.232 173.443 174.600 0.125 0.000 1.123 32 S CA -0.416 57.855 58.200 0.119 0.000 0.907 32 S CB 1.306 64.560 63.200 0.091 0.000 1.081 32 S HN 0.577 nan 8.310 nan 0.000 0.476 33 L N 3.131 124.439 121.223 0.143 0.000 2.276 33 L HA 0.590 4.894 4.340 -0.060 0.000 0.286 33 L C 1.132 178.059 176.870 0.096 0.000 1.024 33 L CA 0.041 54.967 54.840 0.142 0.000 0.826 33 L CB 0.511 42.689 42.059 0.199 0.000 1.211 33 L HN 1.063 nan 8.230 nan 0.000 0.422 34 G N 3.153 111.966 108.800 0.022 0.000 2.583 34 G HA2 -0.319 3.605 3.960 -0.060 0.000 0.292 34 G HA3 -0.319 3.605 3.960 -0.060 0.000 0.292 34 G C 0.723 175.631 174.900 0.013 0.000 1.203 34 G CA 0.125 45.226 45.100 0.002 0.000 0.987 34 G HN 0.855 nan 8.290 nan 0.000 0.554 35 G N -0.378 108.454 108.800 0.052 0.000 3.284 35 G HA2 0.417 4.341 3.960 -0.060 0.000 0.236 35 G HA3 0.417 4.341 3.960 -0.060 0.000 0.236 35 G C 0.335 175.297 174.900 0.103 0.000 1.158 35 G CA 0.955 46.092 45.100 0.063 0.000 0.774 35 G HN 0.947 nan 8.290 nan 0.000 0.545 36 H N 0.320 119.401 119.070 0.019 0.000 2.519 36 H HA 0.498 5.020 4.556 -0.056 0.000 0.316 36 H C -0.300 175.047 175.328 0.031 0.000 1.065 36 H CA -1.091 54.968 56.048 0.019 0.000 1.264 36 H CB 1.280 31.049 29.762 0.013 0.000 1.413 36 H HN 0.014 nan 8.280 nan 0.000 0.465 37 L N 4.823 125.785 121.223 -0.435 0.000 2.462 37 L HA 0.151 4.455 4.340 -0.060 0.000 0.272 37 L C 0.938 177.586 176.870 -0.371 0.000 1.166 37 L CA 0.969 55.639 54.840 -0.283 0.000 0.880 37 L CB 0.543 42.472 42.059 -0.216 0.000 1.142 37 L HN 0.984 nan 8.230 nan 0.000 0.473 38 T N -0.334 114.140 114.554 -0.133 0.000 2.964 38 T HA 0.336 4.650 4.350 -0.060 0.000 0.249 38 T C 0.266 174.720 174.700 -0.410 0.000 1.000 38 T CA 0.009 61.990 62.100 -0.198 0.000 0.992 38 T CB -0.077 68.778 68.868 -0.022 0.000 1.087 38 T HN 0.617 nan 8.240 nan 0.000 0.489 39 H N 0.382 119.423 119.070 -0.050 0.000 2.961 39 H HA 0.721 5.239 4.556 -0.063 0.000 0.371 39 H C -1.051 174.278 175.328 0.003 0.000 1.190 39 H CA -0.860 55.173 56.048 -0.026 0.000 1.138 39 H CB 2.381 32.154 29.762 0.018 0.000 1.816 39 H HN 0.287 nan 8.280 nan 0.000 0.551 40 V N 0.307 120.314 119.914 0.155 0.000 2.876 40 V HA 0.703 4.786 4.120 -0.060 0.000 0.312 40 V C -1.157 175.007 176.094 0.118 0.000 1.085 40 V CA -0.937 61.428 62.300 0.108 0.000 0.945 40 V CB 2.138 34.004 31.823 0.071 0.000 1.017 40 V HN 0.684 nan 8.190 nan 0.000 0.428 41 L N 2.159 123.429 121.223 0.078 0.000 2.436 41 L HA 0.937 5.241 4.340 -0.060 0.000 0.268 41 L C -0.887 175.997 176.870 0.023 0.000 0.974 41 L CA -0.036 54.828 54.840 0.041 0.000 0.826 41 L CB 1.862 43.919 42.059 -0.003 0.000 1.291 41 L HN 1.104 nan 8.230 nan 0.000 0.406 42 E N 3.286 123.473 120.200 -0.021 0.000 2.422 42 E HA 0.715 5.029 4.350 -0.060 0.000 0.289 42 E C -1.001 175.421 176.600 -0.297 0.000 0.985 42 E CA -0.078 56.265 56.400 -0.094 0.000 0.812 42 E CB 2.071 31.810 29.700 0.065 0.000 1.226 42 E HN 1.012 nan 8.360 nan 0.000 0.419 43 G N 2.670 110.981 108.800 -0.816 0.000 2.361 43 G HA2 0.177 4.101 3.960 -0.060 0.000 0.305 43 G HA3 0.177 4.101 3.960 -0.060 0.000 0.305 43 G C -3.147 170.989 174.900 -1.273 0.000 1.367 43 G CA -0.600 43.834 45.100 -1.111 0.000 0.951 43 G HN 0.372 nan 8.290 nan 0.000 0.615 44 P HA 0.221 nan 4.420 nan 0.000 0.276 44 P C 0.452 177.623 177.300 -0.214 0.000 1.252 44 P CA 0.141 63.021 63.100 -0.367 0.000 0.802 44 P CB 0.935 32.625 31.700 -0.017 0.000 1.035 45 D N -0.037 120.254 120.400 -0.181 0.000 2.221 45 D HA -0.161 4.443 4.640 -0.060 0.000 0.204 45 D C 1.165 177.504 176.300 0.066 0.000 0.982 45 D CA 1.929 55.934 54.000 0.008 0.000 0.857 45 D CB -1.017 39.778 40.800 -0.008 0.000 0.934 45 D HN 0.451 nan 8.370 nan 0.000 0.475 46 T N -2.344 112.228 114.554 0.031 0.000 3.023 46 T HA -0.074 4.240 4.350 -0.060 0.000 0.266 46 T C 0.853 175.564 174.700 0.018 0.000 1.093 46 T CA 0.589 62.712 62.100 0.038 0.000 1.129 46 T CB -0.180 68.719 68.868 0.051 0.000 0.899 46 T HN 0.100 nan 8.240 nan 0.000 0.491 47 N N 0.654 119.347 118.700 -0.011 0.000 2.824 47 N HA 0.213 4.917 4.740 -0.060 0.000 0.224 47 N C -1.709 173.761 175.510 -0.068 0.000 1.418 47 N CA -0.204 52.833 53.050 -0.023 0.000 0.743 47 N CB 0.978 39.461 38.487 -0.006 0.000 1.395 47 N HN 0.032 nan 8.380 nan 0.000 0.548 48 T N 1.229 115.751 114.554 -0.053 0.000 2.743 48 T HA 0.269 4.583 4.350 -0.060 0.000 0.293 48 T C 0.014 174.683 174.700 -0.052 0.000 0.945 48 T CA 0.027 62.081 62.100 -0.077 0.000 1.030 48 T CB 0.875 69.728 68.868 -0.024 0.000 0.912 48 T HN 0.188 nan 8.240 nan 0.000 0.483 49 T N 4.922 119.448 114.554 -0.046 0.000 2.780 49 T HA 0.448 4.762 4.350 -0.060 0.000 0.294 49 T C 0.237 174.959 174.700 0.038 0.000 0.949 49 T CA -0.278 61.827 62.100 0.008 0.000 1.074 49 T CB 0.034 68.918 68.868 0.026 0.000 0.910 49 T HN 0.416 nan 8.240 nan 0.000 0.501 50 I N 4.567 125.187 120.570 0.084 0.000 2.418 50 I HA 0.513 4.647 4.170 -0.060 0.000 0.287 50 I C -0.473 175.887 176.117 0.404 0.000 1.008 50 I CA -0.654 60.749 61.300 0.172 0.000 1.104 50 I CB 1.453 39.486 38.000 0.055 0.000 1.264 50 I HN 0.439 nan 8.210 nan 0.000 0.438 51 I N 5.758 126.571 120.570 0.404 0.000 2.582 51 I HA 0.244 4.378 4.170 -0.060 0.000 0.292 51 I C -0.556 175.602 176.117 0.068 0.000 1.066 51 I CA -0.636 60.848 61.300 0.306 0.000 1.053 51 I CB 2.446 40.519 38.000 0.123 0.000 1.241 51 I HN 0.585 nan 8.210 nan 0.000 0.421 52 Q N 6.255 125.798 119.800 -0.430 0.000 2.340 52 Q HA 0.436 4.740 4.340 -0.060 0.000 0.259 52 Q C -0.156 175.562 176.000 -0.470 0.000 0.964 52 Q CA -0.640 54.716 55.803 -0.745 0.000 0.900 52 Q CB 1.844 29.821 28.738 -1.268 0.000 1.228 52 Q HN 0.699 nan 8.270 nan 0.000 0.449 53 L N 0.912 121.915 121.223 -0.368 0.000 2.131 53 L HA -0.144 4.160 4.340 -0.060 0.000 0.210 53 L C 0.702 177.462 176.870 -0.184 0.000 1.092 53 L CA 1.350 56.061 54.840 -0.214 0.000 0.759 53 L CB -0.125 41.833 42.059 -0.169 0.000 0.903 53 L HN 0.733 nan 8.230 nan 0.000 0.435 54 Q N -1.060 118.603 119.800 -0.229 0.000 2.365 54 Q HA 0.287 4.591 4.340 -0.060 0.000 0.269 54 Q C -2.150 173.705 176.000 -0.241 0.000 1.061 54 Q CA -2.049 53.653 55.803 -0.169 0.000 0.816 54 Q CB 1.750 30.438 28.738 -0.084 0.000 1.325 54 Q HN -0.244 nan 8.270 nan 0.000 0.446 55 P HA -0.079 nan 4.420 nan 0.000 0.272 55 P C 0.043 177.261 177.300 -0.136 0.000 1.542 55 P CA 0.831 63.833 63.100 -0.164 0.000 0.846 55 P CB -0.213 31.431 31.700 -0.093 0.000 1.782 56 L N -1.523 119.580 121.223 -0.200 0.000 2.046 56 L HA -0.140 4.164 4.340 -0.060 0.000 0.208 56 L C 1.352 178.162 176.870 -0.101 0.000 1.077 56 L CA 1.407 56.141 54.840 -0.177 0.000 0.747 56 L CB -0.338 41.517 42.059 -0.339 0.000 0.896 56 L HN 0.206 nan 8.230 nan 0.000 0.432 57 Q N -0.162 119.592 119.800 -0.076 0.000 2.274 57 Q HA 0.276 4.580 4.340 -0.060 0.000 0.260 57 Q C -0.530 175.536 176.000 0.111 0.000 0.974 57 Q CA -0.484 55.388 55.803 0.115 0.000 0.876 57 Q CB 1.944 30.847 28.738 0.275 0.000 1.297 57 Q HN 0.165 nan 8.270 nan 0.000 0.446 58 E N 2.153 122.435 120.200 0.137 0.000 2.410 58 E HA -0.031 4.283 4.350 -0.060 0.000 0.255 58 E C -1.635 175.063 176.600 0.164 0.000 1.194 58 E CA -1.503 54.965 56.400 0.113 0.000 0.955 58 E CB 0.234 29.988 29.700 0.090 0.000 0.988 58 E HN 0.363 nan 8.360 nan 0.000 0.461 59 P HA -0.231 nan 4.420 nan 0.000 0.216 59 P C 0.774 178.179 177.300 0.175 0.000 1.157 59 P CA 1.577 64.781 63.100 0.173 0.000 0.880 59 P CB 0.179 31.949 31.700 0.117 0.000 0.791 60 E N -0.995 119.281 120.200 0.126 0.000 2.047 60 E HA -0.138 4.176 4.350 -0.060 0.000 0.191 60 E C 2.191 178.858 176.600 0.111 0.000 0.987 60 E CA 1.320 57.779 56.400 0.097 0.000 0.799 60 E CB -0.575 29.169 29.700 0.072 0.000 0.752 60 E HN 0.155 nan 8.360 nan 0.000 0.449 61 S N 0.403 116.193 115.700 0.150 0.000 2.383 61 S HA -0.160 4.274 4.470 -0.060 0.000 0.227 61 S C 1.592 176.335 174.600 0.239 0.000 1.026 61 S CA 0.826 59.131 58.200 0.176 0.000 0.981 61 S CB -0.326 62.992 63.200 0.196 0.000 0.818 61 S HN 0.546 nan 8.310 nan 0.000 0.472 62 W N 1.782 123.129 121.300 0.078 0.000 2.381 62 W HA -0.122 4.505 4.660 -0.054 0.000 0.301 62 W C 2.262 178.815 176.519 0.057 0.000 1.205 62 W CA 1.039 58.430 57.345 0.076 0.000 1.285 62 W CB -0.534 28.967 29.460 0.068 0.000 1.133 62 W HN 0.453 nan 8.180 nan 0.000 0.521 63 A N 1.220 124.001 122.820 -0.064 0.000 1.933 63 A HA -0.207 4.077 4.320 -0.060 0.000 0.218 63 A C 2.017 179.492 177.584 -0.182 0.000 1.175 63 A CA 1.650 53.575 52.037 -0.188 0.000 0.628 63 A CB -0.822 18.152 19.000 -0.044 0.000 0.814 63 A HN 0.360 nan 8.150 nan 0.000 0.444 64 R N -1.150 119.302 120.500 -0.080 0.000 2.075 64 R HA -0.069 4.235 4.340 -0.060 0.000 0.232 64 R C 2.260 178.504 176.300 -0.093 0.000 1.126 64 R CA 1.720 57.788 56.100 -0.054 0.000 0.963 64 R CB -0.726 29.581 30.300 0.012 0.000 0.858 64 R HN 0.513 nan 8.270 nan 0.000 0.435 65 T N 1.231 115.718 114.554 -0.111 0.000 2.746 65 T HA -0.166 4.147 4.350 -0.060 0.000 0.267 65 T C 1.830 176.336 174.700 -0.323 0.000 1.039 65 T CA 1.217 63.233 62.100 -0.141 0.000 1.142 65 T CB -0.101 68.749 68.868 -0.030 0.000 0.866 65 T HN 0.322 nan 8.240 nan 0.000 0.444 66 Q N 0.451 119.893 119.800 -0.596 0.000 2.096 66 Q HA -0.103 4.201 4.340 -0.060 0.000 0.204 66 Q C 2.658 178.476 176.000 -0.303 0.000 0.982 66 Q CA 1.473 56.922 55.803 -0.590 0.000 0.850 66 Q CB -0.277 28.025 28.738 -0.726 0.000 0.901 66 Q HN 0.410 nan 8.270 nan 0.000 0.422 67 S N -0.242 115.320 115.700 -0.230 0.000 2.368 67 S HA -0.137 4.296 4.470 -0.060 0.000 0.225 67 S C 1.904 176.444 174.600 -0.099 0.000 1.030 67 S CA 1.397 59.516 58.200 -0.134 0.000 0.999 67 S CB -0.473 62.670 63.200 -0.095 0.000 0.844 67 S HN 0.569 nan 8.310 nan 0.000 0.459 68 G N 1.084 109.827 108.800 -0.095 0.000 2.408 68 G HA2 -0.055 3.869 3.960 -0.060 0.000 0.217 68 G HA3 -0.055 3.869 3.960 -0.060 0.000 0.217 68 G C 1.401 176.256 174.900 -0.075 0.000 1.150 68 G CA 0.697 45.760 45.100 -0.062 0.000 0.776 68 G HN 0.518 nan 8.290 nan 0.000 0.542 69 L N -0.120 121.029 121.223 -0.122 0.000 2.109 69 L HA -0.052 4.252 4.340 -0.060 0.000 0.207 69 L C 3.130 179.964 176.870 -0.061 0.000 1.086 69 L CA 0.725 55.495 54.840 -0.117 0.000 0.760 69 L CB -0.257 41.696 42.059 -0.177 0.000 0.910 69 L HN 0.139 nan 8.230 nan 0.000 0.437 70 Q N -0.433 119.313 119.800 -0.091 0.000 2.119 70 Q HA -0.115 4.189 4.340 -0.060 0.000 0.201 70 Q C 2.461 178.434 176.000 -0.045 0.000 0.972 70 Q CA 1.477 57.235 55.803 -0.076 0.000 0.847 70 Q CB -0.236 28.456 28.738 -0.077 0.000 0.903 70 Q HN 0.425 nan 8.270 nan 0.000 0.433 71 S N 0.609 116.290 115.700 -0.032 0.000 2.368 71 S HA -0.158 4.276 4.470 -0.060 0.000 0.225 71 S C 1.724 176.319 174.600 -0.008 0.000 1.030 71 S CA 1.135 59.324 58.200 -0.018 0.000 0.999 71 S CB -0.430 62.762 63.200 -0.014 0.000 0.844 71 S HN 0.471 nan 8.310 nan 0.000 0.459 72 Y N 2.462 122.698 120.300 -0.107 0.000 2.128 72 Y HA -0.132 4.384 4.550 -0.058 0.000 0.284 72 Y C 1.829 177.698 175.900 -0.051 0.000 1.154 72 Y CA 1.348 59.385 58.100 -0.105 0.000 1.149 72 Y CB -0.548 37.790 38.460 -0.203 0.000 0.976 72 Y HN 0.133 nan 8.280 nan 0.000 0.505 73 L N -0.302 120.774 121.223 -0.246 0.000 2.042 73 L HA -0.257 4.047 4.340 -0.060 0.000 0.210 73 L C 2.510 179.345 176.870 -0.058 0.000 1.076 73 L CA 1.371 56.002 54.840 -0.348 0.000 0.749 73 L CB -0.657 41.161 42.059 -0.402 0.000 0.893 73 L HN 0.319 nan 8.230 nan 0.000 0.432 74 L N -0.924 120.290 121.223 -0.015 0.000 2.093 74 L HA -0.211 4.093 4.340 -0.060 0.000 0.208 74 L C 2.665 179.551 176.870 0.028 0.000 1.085 74 L CA 1.185 56.061 54.840 0.060 0.000 0.755 74 L CB -0.422 41.648 42.059 0.018 0.000 0.904 74 L HN 0.350 nan 8.230 nan 0.000 0.435 75 Q N -0.945 118.825 119.800 -0.050 0.000 2.123 75 Q HA -0.194 4.110 4.340 -0.060 0.000 0.199 75 Q C 2.111 178.068 176.000 -0.071 0.000 0.966 75 Q CA 1.460 57.219 55.803 -0.073 0.000 0.845 75 Q CB -0.140 28.546 28.738 -0.086 0.000 0.907 75 Q HN 0.413 nan 8.270 nan 0.000 0.439 76 F N 0.783 120.556 119.950 -0.295 0.000 2.075 76 F HA -0.251 4.241 4.527 -0.058 0.000 0.297 76 F C 2.247 178.099 175.800 0.087 0.000 1.113 76 F CA 2.002 59.867 58.000 -0.226 0.000 1.218 76 F CB -0.391 38.307 39.000 -0.503 0.000 0.984 76 F HN 0.144 nan 8.300 nan 0.000 0.472 77 H N -0.697 118.474 119.070 0.167 0.000 2.352 77 H HA -0.107 4.413 4.556 -0.060 0.000 0.299 77 H C 2.415 177.757 175.328 0.023 0.000 1.097 77 H CA 0.945 57.125 56.048 0.219 0.000 1.311 77 H CB -0.628 29.319 29.762 0.308 0.000 1.377 77 H HN 0.452 nan 8.280 nan 0.000 0.504 78 G N 0.940 109.746 108.800 0.010 0.000 2.440 78 G HA2 -0.274 3.649 3.960 -0.060 0.000 0.218 78 G HA3 -0.274 3.649 3.960 -0.060 0.000 0.218 78 G C 1.660 176.512 174.900 -0.079 0.000 1.154 78 G CA 0.836 45.881 45.100 -0.091 0.000 0.767 78 G HN 0.369 nan 8.290 nan 0.000 0.552 79 L N 0.702 121.858 121.223 -0.113 0.000 2.093 79 L HA 0.047 4.351 4.340 -0.060 0.000 0.208 79 L C 2.922 179.714 176.870 -0.130 0.000 1.085 79 L CA 1.211 55.977 54.840 -0.123 0.000 0.755 79 L CB -0.363 41.584 42.059 -0.186 0.000 0.904 79 L HN 0.090 nan 8.230 nan 0.000 0.435 80 V N -0.343 119.435 119.914 -0.226 0.000 2.358 80 V HA -0.245 3.839 4.120 -0.060 0.000 0.246 80 V C 2.695 178.734 176.094 -0.092 0.000 1.047 80 V CA 1.769 63.909 62.300 -0.268 0.000 1.035 80 V CB -0.679 30.809 31.823 -0.559 0.000 0.658 80 V HN 0.424 nan 8.190 nan 0.000 0.452 81 R N -0.582 119.898 120.500 -0.033 0.000 2.096 81 R HA -0.156 4.148 4.340 -0.060 0.000 0.235 81 R C 2.239 178.559 176.300 0.034 0.000 1.127 81 R CA 1.508 57.597 56.100 -0.017 0.000 0.968 81 R CB -0.492 29.756 30.300 -0.086 0.000 0.861 81 R HN 0.398 nan 8.270 nan 0.000 0.440 82 L N 0.577 121.817 121.223 0.029 0.000 2.056 82 L HA -0.105 4.199 4.340 -0.060 0.000 0.207 82 L C 2.055 178.984 176.870 0.098 0.000 1.078 82 L CA 1.490 56.375 54.840 0.075 0.000 0.749 82 L CB -0.333 41.797 42.059 0.119 0.000 0.901 82 L HN -0.137 nan 8.230 nan 0.000 0.433 83 V N -0.321 119.682 119.914 0.148 0.000 2.343 83 V HA -0.335 3.749 4.120 -0.060 0.000 0.247 83 V C 2.568 178.646 176.094 -0.026 0.000 1.051 83 V CA 2.028 64.404 62.300 0.127 0.000 1.036 83 V CB -1.030 30.889 31.823 0.160 0.000 0.654 83 V HN 0.707 nan 8.190 nan 0.000 0.451 84 H N 0.564 119.603 119.070 -0.052 0.000 2.321 84 H HA -0.169 4.351 4.556 -0.060 0.000 0.300 84 H C 2.323 177.613 175.328 -0.062 0.000 1.087 84 H CA 2.213 58.248 56.048 -0.021 0.000 1.319 84 H CB -0.160 29.655 29.762 0.088 0.000 1.379 84 H HN 0.463 nan 8.280 nan 0.000 0.501 85 Q N -0.400 119.288 119.800 -0.187 0.000 2.226 85 Q HA -0.120 4.184 4.340 -0.060 0.000 0.204 85 Q C 1.813 177.654 176.000 -0.266 0.000 0.975 85 Q CA 1.367 57.029 55.803 -0.235 0.000 0.866 85 Q CB 0.221 28.912 28.738 -0.079 0.000 0.915 85 Q HN 0.610 nan 8.270 nan 0.000 0.440 86 E N -0.520 119.479 120.200 -0.336 0.000 2.216 86 E HA 0.036 4.350 4.350 -0.060 0.000 0.192 86 E C 1.424 177.724 176.600 -0.499 0.000 0.973 86 E CA 0.458 56.567 56.400 -0.486 0.000 0.851 86 E CB 0.568 29.717 29.700 -0.919 0.000 0.804 86 E HN 0.153 nan 8.360 nan 0.000 0.477 87 R N -0.210 120.027 120.500 -0.439 0.000 2.544 87 R HA 0.145 4.449 4.340 -0.060 0.000 0.303 87 R C -0.471 175.724 176.300 -0.175 0.000 0.939 87 R CA 0.147 56.066 56.100 -0.301 0.000 1.102 87 R CB 0.814 30.938 30.300 -0.293 0.000 1.440 87 R HN -0.044 nan 8.270 nan 0.000 0.532 88 T N 1.569 116.011 114.554 -0.187 0.000 0.609 88 T HA -0.137 4.177 4.350 -0.060 0.000 0.766 88 T C -0.432 174.295 174.700 0.045 0.000 0.991 88 T CA 0.269 62.320 62.100 -0.082 0.000 4.041 88 T CB -0.585 68.245 68.868 -0.062 0.000 2.283 88 T HN 0.099 nan 8.240 nan 0.000 0.395 89 L N 1.782 123.151 121.223 0.243 0.000 2.334 89 L HA 0.785 5.089 4.340 -0.060 0.000 0.273 89 L C 0.707 177.472 176.870 -0.175 0.000 1.013 89 L CA -1.167 53.613 54.840 -0.099 0.000 0.816 89 L CB 1.767 43.578 42.059 -0.413 0.000 1.278 89 L HN 0.883 nan 8.230 nan 0.000 0.431 90 A N 2.693 125.333 122.820 -0.299 0.000 2.276 90 A HA 0.654 4.938 4.320 -0.060 0.000 0.300 90 A C -0.945 176.407 177.584 -0.386 0.000 1.235 90 A CA -0.166 51.760 52.037 -0.185 0.000 0.867 90 A CB -0.140 18.796 19.000 -0.107 0.000 1.137 90 A HN 0.462 nan 8.150 nan 0.000 0.527 91 F N 2.327 122.248 119.950 -0.049 0.000 2.470 91 F HA 0.554 5.045 4.527 -0.061 0.000 0.329 91 F C -1.599 174.200 175.800 -0.002 0.000 1.072 91 F CA -1.823 56.153 58.000 -0.041 0.000 0.989 91 F CB 1.018 39.973 39.000 -0.074 0.000 1.193 91 F HN 0.421 nan 8.300 nan 0.000 0.481 92 P HA 0.504 nan 4.420 nan 0.000 0.274 92 P C -1.515 175.851 177.300 0.109 0.000 1.231 92 P CA -0.455 62.790 63.100 0.241 0.000 0.790 92 P CB 0.744 32.553 31.700 0.182 0.000 0.951 93 L N -1.958 119.357 121.223 0.154 0.000 2.415 93 L HA 0.839 5.143 4.340 -0.060 0.000 0.256 93 L C -0.716 176.260 176.870 0.176 0.000 1.010 93 L CA -0.482 54.373 54.840 0.026 0.000 0.826 93 L CB 1.577 43.484 42.059 -0.254 0.000 1.405 93 L HN 0.152 nan 8.230 nan 0.000 0.410 94 T N 2.119 116.730 114.554 0.095 0.000 2.841 94 T HA 0.770 5.084 4.350 -0.060 0.000 0.283 94 T C -0.466 174.265 174.700 0.052 0.000 1.000 94 T CA -0.157 61.994 62.100 0.085 0.000 0.977 94 T CB 1.274 70.156 68.868 0.024 0.000 0.979 94 T HN 0.548 nan 8.240 nan 0.000 0.446 95 I N 2.433 123.081 120.570 0.130 0.000 2.509 95 I HA 0.560 4.694 4.170 -0.060 0.000 0.293 95 I C 0.016 176.219 176.117 0.144 0.000 1.020 95 I CA -0.956 60.447 61.300 0.173 0.000 1.088 95 I CB 2.132 40.368 38.000 0.394 0.000 1.267 95 I HN 0.309 nan 8.210 nan 0.000 0.430 96 R N 5.250 125.835 120.500 0.142 0.000 2.480 96 R HA 0.633 4.937 4.340 -0.060 0.000 0.306 96 R C -1.765 174.657 176.300 0.202 0.000 0.958 96 R CA -0.319 55.850 56.100 0.114 0.000 0.861 96 R CB 1.567 31.910 30.300 0.073 0.000 1.171 96 R HN 0.710 nan 8.270 nan 0.000 0.445 97 C N 4.999 124.393 119.300 0.155 0.000 2.322 97 C HA 0.568 4.992 4.460 -0.060 0.000 0.324 97 C C -1.002 174.025 174.990 0.061 0.000 1.284 97 C CA -0.702 58.399 59.018 0.139 0.000 1.606 97 C CB 0.405 28.189 27.740 0.073 0.000 2.251 97 C HN 0.715 nan 8.230 nan 0.000 0.502 98 F N 5.862 125.731 119.950 -0.135 0.000 2.536 98 F HA 0.847 5.337 4.527 -0.062 0.000 0.322 98 F C -0.756 174.892 175.800 -0.254 0.000 1.144 98 F CA -1.442 56.493 58.000 -0.107 0.000 0.924 98 F CB 0.840 39.884 39.000 0.073 0.000 1.181 98 F HN 0.640 nan 8.300 nan 0.000 0.438 99 L N 3.622 124.399 121.223 -0.743 0.000 2.479 99 L HA 1.159 5.463 4.340 -0.060 0.000 0.255 99 L C -0.598 175.402 176.870 -1.449 0.000 1.026 99 L CA -0.772 53.310 54.840 -1.263 0.000 0.842 99 L CB 1.971 43.369 42.059 -1.102 0.000 1.444 99 L HN 0.892 nan 8.230 nan 0.000 0.409 100 G N -0.771 107.044 108.800 -1.642 0.000 2.320 100 G HA2 0.510 4.434 3.960 -0.060 0.000 0.296 100 G HA3 0.510 4.434 3.960 -0.060 0.000 0.296 100 G C -1.648 172.934 174.900 -0.530 0.000 1.306 100 G CA -0.132 44.437 45.100 -0.885 0.000 0.836 100 G HN 1.500 nan 8.290 nan 0.000 0.517 101 c N -1.265 117.266 118.600 -0.115 0.000 2.698 101 c HA 0.933 5.467 4.570 -0.060 0.000 0.309 101 c C -0.789 173.393 174.090 0.155 0.000 1.186 101 c CA -1.022 55.310 56.329 0.005 0.000 1.474 101 c CB 1.160 43.632 42.510 -0.064 0.000 2.020 101 c HN 0.903 nan 8.230 nan 0.000 0.474 102 E N 1.854 122.168 120.200 0.191 0.000 2.260 102 E HA 0.547 4.861 4.350 -0.060 0.000 0.266 102 E C -1.623 175.063 176.600 0.143 0.000 0.887 102 E CA -0.568 55.953 56.400 0.202 0.000 0.777 102 E CB 1.998 31.871 29.700 0.289 0.000 1.205 102 E HN 0.556 nan 8.360 nan 0.000 0.414 103 L N 4.530 125.812 121.223 0.098 0.000 2.262 103 L HA 0.372 4.676 4.340 -0.060 0.000 0.288 103 L C -2.386 174.518 176.870 0.057 0.000 1.035 103 L CA -1.915 52.966 54.840 0.069 0.000 0.820 103 L CB 0.429 42.517 42.059 0.049 0.000 1.204 103 L HN 0.288 nan 8.230 nan 0.000 0.424 104 P HA 0.135 nan 4.420 nan 0.000 0.268 104 P C -1.907 175.408 177.300 0.025 0.000 1.205 104 P CA -0.952 62.169 63.100 0.036 0.000 0.771 104 P CB 0.270 31.990 31.700 0.032 0.000 0.858 105 P HA -0.187 nan 4.420 nan 0.000 0.217 105 P C 1.193 178.499 177.300 0.009 0.000 1.150 105 P CA 1.326 64.434 63.100 0.012 0.000 0.832 105 P CB -0.161 31.545 31.700 0.009 0.000 0.787 106 E N -0.801 119.404 120.200 0.009 0.000 2.110 106 E HA -0.060 4.254 4.350 -0.060 0.000 0.193 106 E C 1.422 178.027 176.600 0.008 0.000 0.988 106 E CA 1.281 57.685 56.400 0.007 0.000 0.804 106 E CB -0.937 28.767 29.700 0.006 0.000 0.745 106 E HN 0.240 nan 8.360 nan 0.000 0.458 107 G N 0.869 109.677 108.800 0.012 0.000 2.205 107 G HA2 -0.252 3.672 3.960 -0.060 0.000 0.180 107 G HA3 -0.252 3.672 3.960 -0.060 0.000 0.180 107 G C 0.401 175.310 174.900 0.015 0.000 1.004 107 G CA 0.046 45.153 45.100 0.012 0.000 0.670 107 G HN 0.511 nan 8.290 nan 0.000 0.496 108 S N -0.226 115.484 115.700 0.018 0.000 2.617 108 S HA 0.570 5.004 4.470 -0.060 0.000 0.259 108 S C 0.629 175.246 174.600 0.029 0.000 1.301 108 S CA -0.065 58.148 58.200 0.021 0.000 0.984 108 S CB 1.201 64.413 63.200 0.021 0.000 0.954 108 S HN 0.669 nan 8.310 nan 0.000 0.572 109 R N 0.346 120.866 120.500 0.032 0.000 2.623 109 R HA 0.362 4.666 4.340 -0.060 0.000 0.271 109 R C 0.355 176.689 176.300 0.057 0.000 1.043 109 R CA 0.093 56.215 56.100 0.038 0.000 1.083 109 R CB -0.121 30.200 30.300 0.034 0.000 0.974 109 R HN 0.832 nan 8.270 nan 0.000 0.436 110 A N 3.209 126.061 122.820 0.053 0.000 2.531 110 A HA -0.024 4.260 4.320 -0.060 0.000 0.236 110 A C -0.514 177.132 177.584 0.103 0.000 1.062 110 A CA 0.091 52.172 52.037 0.074 0.000 0.760 110 A CB 0.061 19.088 19.000 0.045 0.000 0.995 110 A HN 0.860 nan 8.150 nan 0.000 0.501 111 H N 1.120 120.225 119.070 0.058 0.000 2.527 111 H HA 0.532 5.051 4.556 -0.061 0.000 0.321 111 H C -0.209 175.194 175.328 0.126 0.000 1.087 111 H CA 0.258 56.352 56.048 0.076 0.000 1.337 111 H CB 1.127 30.933 29.762 0.074 0.000 1.440 111 H HN 0.722 nan 8.280 nan 0.000 0.490 112 V N 3.341 122.995 119.914 -0.433 0.000 3.074 112 V HA 0.797 4.881 4.120 -0.060 0.000 0.314 112 V C -1.210 174.766 176.094 -0.197 0.000 1.117 112 V CA -0.875 61.288 62.300 -0.228 0.000 1.014 112 V CB 1.702 33.452 31.823 -0.122 0.000 1.057 112 V HN 0.788 nan 8.190 nan 0.000 0.438 113 F N 0.293 120.093 119.950 -0.250 0.000 2.693 113 F HA 0.901 5.391 4.527 -0.061 0.000 0.309 113 F C -1.725 174.046 175.800 -0.048 0.000 1.129 113 F CA -1.784 56.121 58.000 -0.159 0.000 0.948 113 F CB 1.825 40.699 39.000 -0.211 0.000 1.315 113 F HN 0.646 nan 8.300 nan 0.000 0.447 114 F N 1.626 121.563 119.950 -0.021 0.000 3.152 114 F HA 0.455 4.946 4.527 -0.060 0.000 0.367 114 F C -1.489 174.412 175.800 0.168 0.000 1.272 114 F CA -0.559 57.414 58.000 -0.045 0.000 1.172 114 F CB 1.457 40.361 39.000 -0.160 0.000 1.552 114 F HN 0.666 nan 8.300 nan 0.000 0.616 115 E N 4.535 125.010 120.200 0.460 0.000 2.171 115 E HA 0.655 4.969 4.350 -0.060 0.000 0.271 115 E C -1.278 175.638 176.600 0.527 0.000 0.916 115 E CA -1.112 55.579 56.400 0.485 0.000 0.774 115 E CB 3.080 33.010 29.700 0.382 0.000 1.128 115 E HN 0.241 nan 8.360 nan 0.000 0.403 116 V N 1.915 122.168 119.914 0.565 0.000 2.417 116 V HA 0.642 4.726 4.120 -0.060 0.000 0.291 116 V C -0.242 176.114 176.094 0.436 0.000 1.024 116 V CA -0.641 61.977 62.300 0.530 0.000 0.861 116 V CB 1.370 33.563 31.823 0.617 0.000 0.985 116 V HN 0.794 nan 8.190 nan 0.000 0.436 117 A N 4.489 127.499 122.820 0.317 0.000 2.355 117 A HA 0.924 5.208 4.320 -0.060 0.000 0.324 117 A C -0.975 176.672 177.584 0.106 0.000 1.117 117 A CA -0.612 51.562 52.037 0.228 0.000 0.785 117 A CB 1.881 20.984 19.000 0.171 0.000 1.254 117 A HN 0.650 nan 8.150 nan 0.000 0.453 118 V N 2.450 122.365 119.914 0.001 0.000 2.487 118 V HA 0.350 4.434 4.120 -0.060 0.000 0.298 118 V C -0.095 175.954 176.094 -0.074 0.000 1.028 118 V CA -0.628 61.583 62.300 -0.148 0.000 0.860 118 V CB 1.283 32.813 31.823 -0.489 0.000 0.991 118 V HN 0.997 nan 8.190 nan 0.000 0.427 119 N N 3.703 122.374 118.700 -0.049 0.000 2.721 119 N HA -0.209 4.494 4.740 -0.060 0.000 0.249 119 N C 1.155 176.673 175.510 0.013 0.000 1.072 119 N CA 1.801 54.842 53.050 -0.015 0.000 0.710 119 N CB -1.054 37.411 38.487 -0.037 0.000 0.993 119 N HN 1.549 nan 8.380 nan 0.000 0.547 120 G N -2.902 105.914 108.800 0.026 0.000 2.184 120 G HA2 -0.303 3.621 3.960 -0.060 0.000 0.264 120 G HA3 -0.303 3.621 3.960 -0.060 0.000 0.264 120 G C 0.053 174.985 174.900 0.054 0.000 0.975 120 G CA 0.600 45.724 45.100 0.041 0.000 0.642 120 G HN 0.600 nan 8.290 nan 0.000 0.536 121 S N -0.019 115.718 115.700 0.061 0.000 2.537 121 S HA 0.694 5.128 4.470 -0.060 0.000 0.301 121 S C 0.424 175.108 174.600 0.140 0.000 1.092 121 S CA -0.173 58.080 58.200 0.087 0.000 1.048 121 S CB 1.806 65.053 63.200 0.077 0.000 1.053 121 S HN 0.512 nan 8.310 nan 0.000 0.501 122 S N 1.693 117.486 115.700 0.155 0.000 2.558 122 S HA 0.156 4.590 4.470 -0.060 0.000 0.293 122 S C -0.065 174.709 174.600 0.290 0.000 1.292 122 S CA 0.070 58.394 58.200 0.205 0.000 1.063 122 S CB 0.065 63.360 63.200 0.158 0.000 0.831 122 S HN 0.676 nan 8.310 nan 0.000 0.499 123 F N 3.416 123.440 119.950 0.123 0.000 2.102 123 F HA 0.462 4.953 4.527 -0.061 0.000 0.245 123 F C 0.052 175.934 175.800 0.136 0.000 1.049 123 F CA 0.392 58.458 58.000 0.109 0.000 1.227 123 F CB -0.021 39.040 39.000 0.101 0.000 1.527 123 F HN 0.448 nan 8.300 nan 0.000 0.624 124 V N 0.177 120.170 119.914 0.133 0.000 3.078 124 V HA 0.868 4.952 4.120 -0.060 0.000 0.311 124 V C -0.971 175.353 176.094 0.384 0.000 1.138 124 V CA -0.218 62.137 62.300 0.091 0.000 1.007 124 V CB 1.112 32.893 31.823 -0.070 0.000 1.045 124 V HN 0.675 nan 8.190 nan 0.000 0.432 125 S N 1.882 117.823 115.700 0.401 0.000 2.579 125 S HA 0.788 5.221 4.470 -0.060 0.000 0.272 125 S C -1.238 173.474 174.600 0.188 0.000 1.141 125 S CA -0.557 57.876 58.200 0.388 0.000 0.843 125 S CB 1.899 65.250 63.200 0.253 0.000 1.122 125 S HN 1.404 nan 8.310 nan 0.000 0.468 126 F N 2.035 121.752 119.950 -0.389 0.000 2.385 126 F HA 0.645 5.136 4.527 -0.061 0.000 0.336 126 F C 0.311 175.862 175.800 -0.416 0.000 1.100 126 F CA -0.801 56.677 58.000 -0.870 0.000 1.116 126 F CB 0.999 39.250 39.000 -1.249 0.000 1.166 126 F HN 0.530 nan 8.300 nan 0.000 0.511 127 R N 7.289 127.237 120.500 -0.920 0.000 2.288 127 R HA 0.258 4.562 4.340 -0.060 0.000 0.326 127 R C -2.121 173.528 176.300 -1.085 0.000 0.959 127 R CA -1.963 53.730 56.100 -0.678 0.000 0.834 127 R CB 1.084 31.145 30.300 -0.399 0.000 1.157 127 R HN 0.419 nan 8.270 nan 0.000 0.470 128 P HA -0.060 nan 4.420 nan 0.000 0.229 128 P C 0.206 177.290 177.300 -0.360 0.000 1.160 128 P CA 0.759 63.503 63.100 -0.594 0.000 0.777 128 P CB 0.674 32.240 31.700 -0.222 0.000 0.814 129 E N 0.676 120.708 120.200 -0.280 0.000 2.070 129 E HA -0.131 4.183 4.350 -0.060 0.000 0.197 129 E C 1.962 178.466 176.600 -0.160 0.000 1.004 129 E CA 1.372 57.673 56.400 -0.165 0.000 0.805 129 E CB -0.447 29.180 29.700 -0.122 0.000 0.744 129 E HN 0.257 nan 8.360 nan 0.000 0.451 130 R N -1.111 119.253 120.500 -0.227 0.000 2.508 130 R HA 0.443 4.747 4.340 -0.060 0.000 0.300 130 R C -0.256 175.860 176.300 -0.307 0.000 0.970 130 R CA 0.404 56.392 56.100 -0.186 0.000 1.102 130 R CB 0.855 31.078 30.300 -0.129 0.000 1.246 130 R HN 0.117 nan 8.270 nan 0.000 0.539 131 A N 1.499 124.025 122.820 -0.491 0.000 2.667 131 A HA -0.181 4.103 4.320 -0.060 0.000 0.298 131 A C -0.308 176.995 177.584 -0.469 0.000 1.483 131 A CA 0.714 52.376 52.037 -0.625 0.000 0.738 131 A CB -1.846 16.837 19.000 -0.528 0.000 1.067 131 A HN 0.263 nan 8.150 nan 0.000 0.451 132 L N -1.736 119.129 121.223 -0.597 0.000 2.370 132 L HA 0.763 5.067 4.340 -0.060 0.000 0.266 132 L C 0.010 176.725 176.870 -0.258 0.000 1.002 132 L CA -0.986 53.705 54.840 -0.247 0.000 0.818 132 L CB 1.562 43.522 42.059 -0.164 0.000 1.325 132 L HN 0.498 nan 8.230 nan 0.000 0.418 133 W N 1.511 122.787 121.300 -0.040 0.000 2.449 133 W HA 0.564 5.188 4.660 -0.060 0.000 0.331 133 W C -0.175 176.308 176.519 -0.061 0.000 1.119 133 W CA -0.176 57.173 57.345 0.008 0.000 1.240 133 W CB 1.319 30.795 29.460 0.027 0.000 1.251 133 W HN 0.383 nan 8.180 nan 0.000 0.576 134 Q N 1.476 121.384 119.800 0.179 0.000 2.451 134 Q HA 0.867 5.171 4.340 -0.060 0.000 0.281 134 Q C -0.996 175.030 176.000 0.044 0.000 1.099 134 Q CA -1.319 54.522 55.803 0.063 0.000 0.806 134 Q CB 1.884 30.629 28.738 0.013 0.000 1.419 134 Q HN 0.475 nan 8.270 nan 0.000 0.427 135 A N 1.104 123.911 122.820 -0.022 0.000 2.401 135 A HA 0.257 4.540 4.320 -0.060 0.000 0.259 135 A C -0.335 177.245 177.584 -0.007 0.000 1.103 135 A CA -0.351 51.644 52.037 -0.069 0.000 0.789 135 A CB 0.202 19.150 19.000 -0.086 0.000 1.035 135 A HN 0.815 nan 8.150 nan 0.000 0.491 136 D N 0.259 120.669 120.400 0.016 0.000 2.389 136 D HA 0.079 4.683 4.640 -0.060 0.000 0.206 136 D C 0.705 177.043 176.300 0.063 0.000 1.055 136 D CA 0.930 54.968 54.000 0.063 0.000 0.856 136 D CB 0.436 41.306 40.800 0.116 0.000 0.957 136 D HN 0.545 nan 8.370 nan 0.000 0.509 137 T N -0.298 114.287 114.554 0.052 0.000 2.928 137 T HA 0.218 4.532 4.350 -0.060 0.000 0.284 137 T C 0.595 175.317 174.700 0.037 0.000 1.008 137 T CA -0.277 61.863 62.100 0.066 0.000 1.057 137 T CB 1.615 70.549 68.868 0.111 0.000 1.018 137 T HN -0.318 nan 8.240 nan 0.000 0.493 138 Q N 1.652 121.475 119.800 0.040 0.000 2.319 138 Q HA 0.305 4.609 4.340 -0.060 0.000 0.202 138 Q C 0.020 176.037 176.000 0.028 0.000 0.896 138 Q CA 0.004 55.823 55.803 0.027 0.000 0.942 138 Q CB 0.588 29.340 28.738 0.025 0.000 1.083 138 Q HN 0.480 nan 8.270 nan 0.000 0.510 139 V N 2.481 122.420 119.914 0.041 0.000 2.427 139 V HA 0.154 4.238 4.120 -0.060 0.000 0.268 139 V C 0.497 176.615 176.094 0.041 0.000 1.046 139 V CA -0.386 61.939 62.300 0.043 0.000 0.970 139 V CB 0.408 32.264 31.823 0.056 0.000 1.001 139 V HN 0.289 nan 8.190 nan 0.000 0.476 140 T N 2.418 116.989 114.554 0.029 0.000 2.910 140 T HA 0.679 4.993 4.350 -0.060 0.000 0.293 140 T C 0.003 174.724 174.700 0.035 0.000 1.015 140 T CA -0.313 61.801 62.100 0.024 0.000 1.094 140 T CB 1.396 70.273 68.868 0.016 0.000 0.968 140 T HN 0.962 nan 8.240 nan 0.000 0.521 141 S N 0.466 116.189 115.700 0.040 0.000 2.567 141 S HA 0.594 5.028 4.470 -0.060 0.000 0.270 141 S C 1.074 175.706 174.600 0.053 0.000 1.152 141 S CA -0.550 57.679 58.200 0.049 0.000 0.835 141 S CB 1.006 64.249 63.200 0.071 0.000 1.115 141 S HN 0.984 nan 8.310 nan 0.000 0.459 142 G N 0.665 109.493 108.800 0.046 0.000 2.422 142 G HA2 -0.075 3.849 3.960 -0.060 0.000 0.218 142 G HA3 -0.075 3.849 3.960 -0.060 0.000 0.218 142 G C 1.128 176.088 174.900 0.100 0.000 1.146 142 G CA 1.121 46.253 45.100 0.053 0.000 0.769 142 G HN 0.747 nan 8.290 nan 0.000 0.547 143 V N 0.466 120.440 119.914 0.100 0.000 2.295 143 V HA -0.177 3.907 4.120 -0.060 0.000 0.246 143 V C 3.033 179.260 176.094 0.223 0.000 1.049 143 V CA 1.604 64.004 62.300 0.166 0.000 1.024 143 V CB -0.327 31.579 31.823 0.139 0.000 0.648 143 V HN 0.264 nan 8.190 nan 0.000 0.447 144 V N -0.392 119.617 119.914 0.160 0.000 2.307 144 V HA -0.256 3.828 4.120 -0.060 0.000 0.245 144 V C 2.557 178.625 176.094 -0.042 0.000 1.045 144 V CA 2.559 64.852 62.300 -0.012 0.000 1.024 144 V CB -1.049 30.724 31.823 -0.084 0.000 0.651 144 V HN 0.597 nan 8.190 nan 0.000 0.449 145 T N 0.152 114.718 114.554 0.020 0.000 2.684 145 T HA -0.223 4.091 4.350 -0.060 0.000 0.267 145 T C 1.689 176.402 174.700 0.023 0.000 1.036 145 T CA 2.158 64.265 62.100 0.012 0.000 1.148 145 T CB -0.407 68.484 68.868 0.038 0.000 0.863 145 T HN 0.455 nan 8.240 nan 0.000 0.436 146 F N 1.826 121.752 119.950 -0.039 0.000 2.146 146 F HA -0.111 4.380 4.527 -0.060 0.000 0.298 146 F C 2.489 178.255 175.800 -0.058 0.000 1.096 146 F CA 1.280 59.257 58.000 -0.040 0.000 1.275 146 F CB -0.790 38.197 39.000 -0.022 0.000 1.008 146 F HN 0.051 nan 8.300 nan 0.000 0.480 147 T N 1.535 116.076 114.554 -0.022 0.000 2.684 147 T HA -0.193 4.121 4.350 -0.060 0.000 0.267 147 T C 2.161 176.686 174.700 -0.291 0.000 1.036 147 T CA 1.856 63.875 62.100 -0.134 0.000 1.148 147 T CB -0.559 68.333 68.868 0.040 0.000 0.863 147 T HN 0.236 nan 8.240 nan 0.000 0.436 148 L N 0.933 122.012 121.223 -0.239 0.000 2.093 148 L HA -0.110 4.194 4.340 -0.060 0.000 0.208 148 L C 3.033 179.761 176.870 -0.236 0.000 1.085 148 L CA 1.118 55.830 54.840 -0.214 0.000 0.755 148 L CB -0.569 41.410 42.059 -0.133 0.000 0.904 148 L HN 0.250 nan 8.230 nan 0.000 0.435 149 Q N 0.129 119.763 119.800 -0.276 0.000 2.061 149 Q HA -0.240 4.063 4.340 -0.060 0.000 0.204 149 Q C 2.155 177.898 176.000 -0.428 0.000 0.984 149 Q CA 1.694 57.313 55.803 -0.306 0.000 0.846 149 Q CB -0.055 28.504 28.738 -0.298 0.000 0.902 149 Q HN 0.521 nan 8.270 nan 0.000 0.421 150 Q N 0.218 119.689 119.800 -0.549 0.000 2.050 150 Q HA -0.096 4.208 4.340 -0.060 0.000 0.202 150 Q C 2.429 178.186 176.000 -0.406 0.000 0.980 150 Q CA 1.104 56.613 55.803 -0.490 0.000 0.840 150 Q CB -0.365 28.107 28.738 -0.444 0.000 0.898 150 Q HN 0.420 nan 8.270 nan 0.000 0.424 151 L N 1.042 122.032 121.223 -0.388 0.000 2.131 151 L HA -0.163 4.141 4.340 -0.060 0.000 0.210 151 L C 1.528 178.300 176.870 -0.164 0.000 1.092 151 L CA 0.787 55.377 54.840 -0.417 0.000 0.759 151 L CB -0.325 41.146 42.059 -0.979 0.000 0.903 151 L HN 0.169 nan 8.230 nan 0.000 0.435 152 N N -0.272 118.336 118.700 -0.154 0.000 2.398 152 N HA 0.063 4.767 4.740 -0.060 0.000 0.188 152 N C 1.353 176.747 175.510 -0.193 0.000 1.122 152 N CA 0.768 53.784 53.050 -0.057 0.000 0.866 152 N CB 0.514 38.980 38.487 -0.034 0.000 0.970 152 N HN 0.237 nan 8.380 nan 0.000 0.462 153 A N -0.611 121.928 122.820 -0.469 0.000 2.169 153 A HA 0.170 4.454 4.320 -0.060 0.000 0.210 153 A C -0.259 176.971 177.584 -0.591 0.000 1.168 153 A CA 0.448 52.081 52.037 -0.673 0.000 0.813 153 A CB 0.137 18.458 19.000 -1.131 0.000 0.861 153 A HN 0.111 nan 8.150 nan 0.000 0.481 154 Y N -1.569 118.751 120.300 0.032 0.000 2.499 154 Y HA 0.404 4.917 4.550 -0.061 0.000 0.347 154 Y C 0.823 176.795 175.900 0.120 0.000 0.987 154 Y CA -1.934 56.200 58.100 0.056 0.000 1.044 154 Y CB 0.701 39.171 38.460 0.016 0.000 1.245 154 Y HN -0.045 nan 8.280 nan 0.000 0.461 155 N N 0.755 119.646 118.700 0.319 0.000 2.094 155 N HA -0.197 4.507 4.740 -0.060 0.000 0.191 155 N C 1.887 177.560 175.510 0.272 0.000 1.023 155 N CA 1.392 54.634 53.050 0.320 0.000 0.857 155 N CB -0.099 38.515 38.487 0.211 0.000 1.013 155 N HN 0.633 nan 8.380 nan 0.000 0.426 156 R N 0.540 121.166 120.500 0.210 0.000 2.083 156 R HA -0.065 4.239 4.340 -0.060 0.000 0.237 156 R C 1.888 178.272 176.300 0.140 0.000 1.137 156 R CA 2.203 58.389 56.100 0.143 0.000 0.951 156 R CB -1.003 29.342 30.300 0.076 0.000 0.851 156 R HN 0.424 nan 8.270 nan 0.000 0.434 157 T N -2.575 112.088 114.554 0.182 0.000 3.100 157 T HA 0.209 4.523 4.350 -0.060 0.000 0.253 157 T C 1.573 176.440 174.700 0.278 0.000 1.118 157 T CA 0.192 62.397 62.100 0.174 0.000 1.058 157 T CB 0.052 68.991 68.868 0.118 0.000 0.953 157 T HN 0.209 nan 8.240 nan 0.000 0.515 158 R N -0.663 119.966 120.500 0.215 0.000 1.966 158 R HA 0.321 4.625 4.340 -0.060 0.000 0.191 158 R C 1.870 178.188 176.300 0.031 0.000 1.542 158 R CA 0.230 56.416 56.100 0.144 0.000 1.210 158 R CB -0.345 29.930 30.300 -0.042 0.000 1.039 158 R HN 0.276 nan 8.270 nan 0.000 0.476 159 Y N 1.798 122.201 120.300 0.172 0.000 2.220 159 Y HA -0.048 4.466 4.550 -0.061 0.000 0.291 159 Y C 2.226 178.191 175.900 0.108 0.000 1.129 159 Y CA 1.181 59.362 58.100 0.135 0.000 1.161 159 Y CB -0.095 38.424 38.460 0.099 0.000 0.997 159 Y HN 0.177 nan 8.280 nan 0.000 0.522 160 E N 0.108 120.452 120.200 0.241 0.000 2.106 160 E HA -0.203 4.111 4.350 -0.060 0.000 0.192 160 E C 2.096 178.771 176.600 0.125 0.000 0.984 160 E CA 1.120 57.618 56.400 0.163 0.000 0.806 160 E CB -0.307 29.470 29.700 0.128 0.000 0.750 160 E HN 0.394 nan 8.360 nan 0.000 0.458 161 L N 0.986 122.238 121.223 0.049 0.000 2.056 161 L HA -0.177 4.127 4.340 -0.060 0.000 0.207 161 L C 2.631 179.465 176.870 -0.060 0.000 1.078 161 L CA 1.333 56.125 54.840 -0.079 0.000 0.749 161 L CB -0.079 41.790 42.059 -0.317 0.000 0.901 161 L HN -0.041 nan 8.230 nan 0.000 0.433 162 R N -0.263 120.242 120.500 0.008 0.000 2.081 162 R HA -0.204 4.100 4.340 -0.060 0.000 0.235 162 R C 2.072 178.450 176.300 0.130 0.000 1.131 162 R CA 1.919 58.121 56.100 0.171 0.000 0.960 162 R CB -0.153 30.308 30.300 0.267 0.000 0.856 162 R HN 0.470 nan 8.270 nan 0.000 0.436 163 E N -0.537 119.748 120.200 0.142 0.000 2.150 163 E HA -0.200 4.114 4.350 -0.060 0.000 0.193 163 E C 1.589 178.247 176.600 0.096 0.000 0.985 163 E CA 1.185 57.655 56.400 0.117 0.000 0.814 163 E CB -0.180 29.598 29.700 0.131 0.000 0.752 163 E HN 0.326 nan 8.360 nan 0.000 0.466 164 F N 1.184 121.129 119.950 -0.009 0.000 2.134 164 F HA -0.149 4.344 4.527 -0.056 0.000 0.299 164 F C 1.713 177.483 175.800 -0.051 0.000 1.097 164 F CA 1.297 59.274 58.000 -0.037 0.000 1.264 164 F CB -0.014 38.946 39.000 -0.067 0.000 1.001 164 F HN -0.086 nan 8.300 nan 0.000 0.479 165 L N -0.175 121.018 121.223 -0.051 0.000 2.044 165 L HA -0.122 4.182 4.340 -0.060 0.000 0.205 165 L C 2.275 179.059 176.870 -0.143 0.000 1.075 165 L CA 1.562 56.311 54.840 -0.152 0.000 0.747 165 L CB -0.708 41.337 42.059 -0.023 0.000 0.903 165 L HN 0.108 nan 8.230 nan 0.000 0.435 166 E N -0.408 119.759 120.200 -0.054 0.000 2.299 166 E HA -0.110 4.204 4.350 -0.060 0.000 0.193 166 E C 0.960 177.539 176.600 -0.034 0.000 0.998 166 E CA 0.715 57.098 56.400 -0.029 0.000 0.851 166 E CB 0.270 29.979 29.700 0.015 0.000 0.795 166 E HN 0.511 nan 8.360 nan 0.000 0.492 167 D N -0.744 119.626 120.400 -0.049 0.000 3.105 167 D HA -0.001 4.603 4.640 -0.060 0.000 0.291 167 D C 1.855 178.112 176.300 -0.071 0.000 1.218 167 D CA 0.837 54.816 54.000 -0.034 0.000 1.029 167 D CB -0.564 40.239 40.800 0.005 0.000 1.207 167 D HN -0.109 nan 8.370 nan 0.000 0.437 168 T N 0.584 115.057 114.554 -0.135 0.000 2.708 168 T HA -0.164 4.150 4.350 -0.060 0.000 0.266 168 T C 2.121 176.682 174.700 -0.231 0.000 1.037 168 T CA 1.274 63.269 62.100 -0.176 0.000 1.146 168 T CB -0.662 68.059 68.868 -0.245 0.000 0.865 168 T HN 0.224 nan 8.240 nan 0.000 0.435 169 c N 1.299 119.637 118.600 -0.437 0.000 2.429 169 c HA -0.027 4.507 4.570 -0.060 0.000 0.277 169 c C 2.788 176.827 174.090 -0.084 0.000 1.262 169 c CA 0.481 56.603 56.329 -0.345 0.000 1.733 169 c CB -1.265 40.963 42.510 -0.470 0.000 2.010 169 c HN 0.375 nan 8.230 nan 0.000 0.483 170 V N 0.669 120.537 119.914 -0.077 0.000 2.295 170 V HA -0.257 3.827 4.120 -0.060 0.000 0.246 170 V C 2.564 178.672 176.094 0.022 0.000 1.049 170 V CA 2.326 64.621 62.300 -0.010 0.000 1.024 170 V CB -0.899 30.915 31.823 -0.015 0.000 0.648 170 V HN 0.616 nan 8.190 nan 0.000 0.447 171 Q N -1.407 118.404 119.800 0.018 0.000 2.124 171 Q HA -0.248 4.056 4.340 -0.060 0.000 0.202 171 Q C 2.155 178.191 176.000 0.061 0.000 0.977 171 Q CA 2.143 57.962 55.803 0.027 0.000 0.850 171 Q CB -0.291 28.463 28.738 0.026 0.000 0.901 171 Q HN 0.786 nan 8.270 nan 0.000 0.429 172 Y N 0.598 120.905 120.300 0.012 0.000 2.145 172 Y HA -0.247 4.290 4.550 -0.021 0.000 0.286 172 Y C 2.095 178.074 175.900 0.132 0.000 1.145 172 Y CA 1.243 59.420 58.100 0.128 0.000 1.148 172 Y CB -0.074 38.437 38.460 0.085 0.000 0.981 172 Y HN -0.153 nan 8.280 nan 0.000 0.507 173 V N 0.706 120.757 119.914 0.229 0.000 2.343 173 V HA -0.334 3.750 4.120 -0.060 0.000 0.247 173 V C 2.252 178.359 176.094 0.021 0.000 1.051 173 V CA 2.250 64.633 62.300 0.139 0.000 1.036 173 V CB -0.710 31.181 31.823 0.113 0.000 0.654 173 V HN 0.469 nan 8.190 nan 0.000 0.451 174 Q N -0.196 119.600 119.800 -0.007 0.000 2.170 174 Q HA -0.240 4.064 4.340 -0.060 0.000 0.203 174 Q C 2.289 178.217 176.000 -0.120 0.000 0.976 174 Q CA 1.463 57.237 55.803 -0.048 0.000 0.858 174 Q CB -0.167 28.549 28.738 -0.037 0.000 0.907 174 Q HN 0.600 nan 8.270 nan 0.000 0.433 175 K N -0.201 120.070 120.400 -0.216 0.000 2.067 175 K HA -0.077 4.206 4.320 -0.060 0.000 0.203 175 K C 1.617 177.879 176.600 -0.562 0.000 1.048 175 K CA 0.737 56.774 56.287 -0.417 0.000 0.954 175 K CB 0.241 32.391 32.500 -0.584 0.000 0.737 175 K HN 0.260 nan 8.250 nan 0.000 0.444 176 H N -0.911 117.996 119.070 -0.271 0.000 2.553 176 H HA 0.016 4.540 4.556 -0.053 0.000 0.265 176 H C 1.686 176.939 175.328 -0.125 0.000 0.964 176 H CA 0.459 56.353 56.048 -0.256 0.000 1.156 176 H CB 0.524 29.999 29.762 -0.479 0.000 1.411 176 H HN 0.121 nan 8.280 nan 0.000 0.558 177 I N -0.919 119.641 120.570 -0.017 0.000 2.962 177 I HA 0.171 4.304 4.170 -0.060 0.000 0.246 177 I C 0.432 176.530 176.117 -0.031 0.000 1.091 177 I CA 0.704 62.005 61.300 0.001 0.000 1.469 177 I CB 0.152 38.167 38.000 0.024 0.000 1.324 177 I HN 0.355 nan 8.210 nan 0.000 0.461 178 S N 0.000 115.673 115.700 -0.045 0.000 2.498 178 S HA 0.000 4.434 4.470 -0.060 0.000 0.327 178 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 178 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517