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 3e3f_1_B DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS DSRAPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS ILD 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.836 174.700 0.227 0.000 1.109 34 T CA 0.000 62.172 62.100 0.121 0.000 1.349 34 T CB 0.000 68.893 68.868 0.041 0.000 0.612 35 P HA 0.386 nan 4.420 nan 0.000 0.275 35 P C -0.395 177.057 177.300 0.252 0.000 1.227 35 P CA 0.026 63.276 63.100 0.250 0.000 0.781 35 P CB 0.573 32.382 31.700 0.180 0.000 0.906 36 H N 0.163 119.336 119.070 0.171 0.000 2.827 36 H HA 0.292 4.841 4.556 -0.012 0.000 0.269 36 H C -0.287 175.042 175.328 0.003 0.000 1.031 36 H CA 0.316 56.416 56.048 0.087 0.000 1.202 36 H CB -0.071 29.755 29.762 0.107 0.000 1.511 36 H HN 0.409 nan 8.280 nan 0.000 0.517 37 Y N -0.099 120.351 120.300 0.250 0.000 2.536 37 Y HA 0.393 4.935 4.550 -0.013 0.000 0.347 37 Y C -0.845 175.213 175.900 0.263 0.000 1.000 37 Y CA -1.538 56.708 58.100 0.244 0.000 1.051 37 Y CB 2.268 40.859 38.460 0.219 0.000 1.259 37 Y HN -0.128 nan 8.280 nan 0.000 0.468 38 L N 3.336 124.796 121.223 0.395 0.000 2.305 38 L HA 0.425 4.756 4.340 -0.015 0.000 0.284 38 L C -1.505 175.575 176.870 0.350 0.000 1.013 38 L CA -0.856 54.214 54.840 0.383 0.000 0.819 38 L CB 0.918 43.158 42.059 0.302 0.000 1.227 38 L HN 0.740 nan 8.230 nan 0.000 0.417 39 W N 8.095 129.474 121.300 0.131 0.000 2.314 39 W HA 0.477 5.128 4.660 -0.016 0.000 0.310 39 W C -1.412 175.145 176.519 0.063 0.000 1.075 39 W CA -0.799 56.579 57.345 0.055 0.000 1.253 39 W CB 1.428 30.903 29.460 0.025 0.000 1.238 39 W HN 0.439 nan 8.180 nan 0.000 0.440 40 I N 6.696 127.161 120.570 -0.176 0.000 2.328 40 I HA 0.434 4.595 4.170 -0.015 0.000 0.287 40 I C 0.649 176.633 176.117 -0.222 0.000 1.012 40 I CA -0.115 61.157 61.300 -0.048 0.000 1.195 40 I CB 1.005 39.012 38.000 0.012 0.000 1.350 40 I HN 0.403 nan 8.210 nan 0.000 0.464 41 G N 4.160 112.943 108.800 -0.028 0.000 2.818 41 G HA2 0.472 4.423 3.960 -0.015 0.000 0.286 41 G HA3 0.472 4.423 3.960 -0.015 0.000 0.286 41 G C -1.523 173.439 174.900 0.104 0.000 1.364 41 G CA -0.494 44.636 45.100 0.049 0.000 0.938 41 G HN 0.560 nan 8.290 nan 0.000 0.490 42 C N -0.353 119.048 119.300 0.168 0.000 2.466 42 C HA 0.552 5.003 4.460 -0.015 0.000 0.379 42 C C 2.153 177.200 174.990 0.095 0.000 1.251 42 C CA -0.119 59.000 59.018 0.168 0.000 2.263 42 C CB 0.906 28.842 27.740 0.327 0.000 2.511 42 C HN 0.686 nan 8.230 nan 0.000 0.573 43 S N 2.088 117.821 115.700 0.055 0.000 2.447 43 S HA -0.114 4.347 4.470 -0.015 0.000 0.233 43 S C 1.341 175.952 174.600 0.018 0.000 1.006 43 S CA 1.188 59.389 58.200 0.003 0.000 0.957 43 S CB -0.256 62.923 63.200 -0.034 0.000 0.773 43 S HN 0.828 nan 8.310 nan 0.000 0.507 44 D N 2.021 122.462 120.400 0.069 0.000 2.190 44 D HA -0.092 4.540 4.640 -0.015 0.000 0.200 44 D C 0.945 177.214 176.300 -0.053 0.000 0.992 44 D CA 1.221 55.246 54.000 0.040 0.000 0.854 44 D CB -0.577 40.312 40.800 0.149 0.000 0.936 44 D HN 0.479 nan 8.370 nan 0.000 0.462 45 S N 0.005 115.666 115.700 -0.064 0.000 3.280 45 S HA -0.301 4.160 4.470 -0.015 0.000 0.349 45 S C 0.945 175.472 174.600 -0.121 0.000 0.936 45 S CA 0.414 58.568 58.200 -0.076 0.000 1.301 45 S CB -1.611 61.562 63.200 -0.045 0.000 0.907 45 S HN 0.432 nan 8.310 nan 0.000 0.516 46 R N 0.390 120.775 120.500 -0.191 0.000 2.193 46 R HA 0.232 4.563 4.340 -0.015 0.000 0.213 46 R C 1.159 177.394 176.300 -0.108 0.000 1.055 46 R CA 1.136 57.173 56.100 -0.104 0.000 0.995 46 R CB -0.013 30.245 30.300 -0.070 0.000 0.893 46 R HN 0.753 nan 8.270 nan 0.000 0.459 47 A N 2.242 124.900 122.820 -0.272 0.000 2.294 47 A HA 0.494 4.805 4.320 -0.015 0.000 0.330 47 A C -2.337 175.074 177.584 -0.288 0.000 1.133 47 A CA -1.640 50.139 52.037 -0.430 0.000 0.836 47 A CB 0.511 19.010 19.000 -0.835 0.000 1.190 47 A HN -0.085 nan 8.150 nan 0.000 0.492 48 P HA 0.376 nan 4.420 nan 0.000 0.288 48 P C 0.578 177.640 177.300 -0.396 0.000 1.363 48 P CA 0.007 62.940 63.100 -0.279 0.000 0.837 48 P CB 1.173 32.752 31.700 -0.201 0.000 0.981 49 A N 4.049 126.514 122.820 -0.591 0.000 1.997 49 A HA -0.265 4.046 4.320 -0.015 0.000 0.221 49 A C 1.760 178.911 177.584 -0.722 0.000 1.172 49 A CA 1.867 53.258 52.037 -1.076 0.000 0.645 49 A CB -0.779 17.179 19.000 -1.738 0.000 0.813 49 A HN 0.485 nan 8.150 nan 0.000 0.454 50 E N -0.639 119.289 120.200 -0.452 0.000 2.208 50 E HA -0.072 4.269 4.350 -0.015 0.000 0.193 50 E C 1.931 178.400 176.600 -0.219 0.000 0.988 50 E CA 1.250 57.471 56.400 -0.298 0.000 0.828 50 E CB -0.096 29.476 29.700 -0.213 0.000 0.763 50 E HN 0.599 nan 8.360 nan 0.000 0.478 51 K N 0.831 121.106 120.400 -0.209 0.000 1.984 51 K HA -0.036 4.275 4.320 -0.015 0.000 0.209 51 K C 1.775 178.309 176.600 -0.110 0.000 1.046 51 K CA 1.039 57.243 56.287 -0.138 0.000 0.934 51 K CB -0.275 32.147 32.500 -0.129 0.000 0.717 51 K HN 0.054 nan 8.250 nan 0.000 0.438 52 L N 0.338 121.480 121.223 -0.134 0.000 2.012 52 L HA -0.181 4.150 4.340 -0.015 0.000 0.210 52 L C 2.280 179.178 176.870 0.047 0.000 1.073 52 L CA 1.935 56.763 54.840 -0.019 0.000 0.748 52 L CB -1.385 40.698 42.059 0.041 0.000 0.891 52 L HN 0.362 nan 8.230 nan 0.000 0.431 53 T N -3.253 111.299 114.554 -0.003 0.000 3.160 53 T HA -0.044 4.297 4.350 -0.015 0.000 0.257 53 T C 0.981 175.640 174.700 -0.068 0.000 1.147 53 T CA 0.466 62.588 62.100 0.036 0.000 1.064 53 T CB -0.626 68.175 68.868 -0.112 0.000 0.949 53 T HN 0.424 nan 8.240 nan 0.000 0.526 54 N N 0.191 118.844 118.700 -0.077 0.000 2.705 54 N HA -0.141 4.590 4.740 -0.015 0.000 0.255 54 N C -1.122 174.323 175.510 -0.109 0.000 1.008 54 N CA 0.302 53.305 53.050 -0.078 0.000 0.742 54 N CB -1.767 36.692 38.487 -0.046 0.000 0.906 54 N HN 0.438 nan 8.380 nan 0.000 0.541 55 L N 0.272 121.407 121.223 -0.146 0.000 2.283 55 L HA 0.616 4.947 4.340 -0.015 0.000 0.259 55 L C 0.284 177.080 176.870 -0.123 0.000 1.027 55 L CA -0.822 53.925 54.840 -0.155 0.000 0.828 55 L CB 1.448 43.364 42.059 -0.240 0.000 1.380 55 L HN 0.314 nan 8.230 nan 0.000 0.425 56 E N 0.380 120.524 120.200 -0.093 0.000 2.232 56 E HA 0.571 4.912 4.350 -0.015 0.000 0.265 56 E C -2.786 173.774 176.600 -0.066 0.000 1.001 56 E CA -2.137 54.219 56.400 -0.073 0.000 0.870 56 E CB 0.543 30.214 29.700 -0.049 0.000 1.175 56 E HN 0.183 nan 8.360 nan 0.000 0.407 57 P HA 0.151 nan 4.420 nan 0.000 0.271 57 P C 0.756 178.060 177.300 0.007 0.000 1.233 57 P CA 1.162 64.240 63.100 -0.037 0.000 0.789 57 P CB 0.304 31.983 31.700 -0.036 0.000 0.951 58 G N 0.538 109.365 108.800 0.045 0.000 2.267 58 G HA2 -0.344 3.607 3.960 -0.015 0.000 0.257 58 G HA3 -0.344 3.607 3.960 -0.015 0.000 0.257 58 G C 1.127 176.098 174.900 0.119 0.000 0.998 58 G CA 0.695 45.848 45.100 0.087 0.000 0.620 58 G HN 0.567 nan 8.290 nan 0.000 0.529 59 E N -0.342 119.915 120.200 0.095 0.000 2.230 59 E HA 0.302 4.643 4.350 -0.015 0.000 0.192 59 E C 1.136 177.878 176.600 0.236 0.000 0.987 59 E CA 0.203 56.693 56.400 0.150 0.000 0.841 59 E CB -0.011 29.722 29.700 0.055 0.000 0.783 59 E HN 0.513 nan 8.360 nan 0.000 0.481 60 L N 1.662 122.982 121.223 0.162 0.000 2.272 60 L HA 0.298 4.629 4.340 -0.015 0.000 0.289 60 L C -0.763 176.279 176.870 0.287 0.000 1.032 60 L CA -0.867 54.093 54.840 0.200 0.000 0.810 60 L CB 0.882 42.955 42.059 0.024 0.000 1.205 60 L HN 0.078 nan 8.230 nan 0.000 0.422 61 F N 4.494 124.549 119.950 0.175 0.000 2.411 61 F HA 0.496 5.015 4.527 -0.014 0.000 0.350 61 F C -0.293 175.630 175.800 0.204 0.000 1.114 61 F CA -0.506 57.592 58.000 0.164 0.000 1.135 61 F CB 1.280 40.370 39.000 0.151 0.000 1.120 61 F HN -0.014 nan 8.300 nan 0.000 0.495 62 V N 5.908 125.694 119.914 -0.213 0.000 2.531 62 V HA 0.285 4.396 4.120 -0.015 0.000 0.301 62 V C -1.125 174.926 176.094 -0.072 0.000 1.034 62 V CA -0.768 61.522 62.300 -0.018 0.000 0.865 62 V CB 1.597 33.426 31.823 0.010 0.000 0.995 62 V HN 0.783 nan 8.190 nan 0.000 0.424 63 H N 4.757 123.813 119.070 -0.024 0.000 2.572 63 H HA 0.791 5.340 4.556 -0.012 0.000 0.359 63 H C -0.583 174.781 175.328 0.059 0.000 1.134 63 H CA -0.706 55.331 56.048 -0.019 0.000 1.187 63 H CB 1.471 31.228 29.762 -0.008 0.000 1.597 63 H HN 0.599 nan 8.280 nan 0.000 0.524 64 R N 3.394 123.511 120.500 -0.638 0.000 2.574 64 R HA 0.328 4.659 4.340 -0.015 0.000 0.288 64 R C -1.202 174.800 176.300 -0.497 0.000 1.004 64 R CA -1.051 54.810 56.100 -0.398 0.000 0.895 64 R CB 1.645 31.858 30.300 -0.145 0.000 1.191 64 R HN 0.920 nan 8.270 nan 0.000 0.444 65 N N -1.300 117.269 118.700 -0.218 0.000 2.853 65 N HA 0.225 4.956 4.740 -0.015 0.000 0.258 65 N C -1.101 174.436 175.510 0.046 0.000 1.444 65 N CA -0.923 52.068 53.050 -0.099 0.000 0.837 65 N CB 0.896 39.428 38.487 0.076 0.000 1.489 65 N HN 0.114 nan 8.380 nan 0.000 0.529 66 V N 0.349 120.275 119.914 0.021 0.000 2.425 66 V HA 0.402 4.513 4.120 -0.015 0.000 0.276 66 V C 1.073 177.376 176.094 0.350 0.000 1.017 66 V CA 0.641 63.026 62.300 0.142 0.000 1.062 66 V CB -0.749 31.098 31.823 0.039 0.000 0.997 66 V HN 1.226 nan 8.190 nan 0.000 0.476 67 A N 5.292 128.250 122.820 0.230 0.000 3.061 67 A HA -0.179 4.132 4.320 -0.015 0.000 0.244 67 A C 0.909 178.594 177.584 0.167 0.000 1.357 67 A CA 0.552 52.697 52.037 0.179 0.000 0.889 67 A CB -2.173 16.921 19.000 0.156 0.000 1.092 67 A HN 2.041 nan 8.150 nan 0.000 0.694 68 N N -1.574 117.236 118.700 0.183 0.000 2.686 68 N HA -0.240 4.491 4.740 -0.015 0.000 0.261 68 N C -0.269 175.310 175.510 0.115 0.000 1.001 68 N CA 1.660 54.794 53.050 0.139 0.000 0.764 68 N CB -1.449 37.091 38.487 0.088 0.000 0.898 68 N HN 0.930 nan 8.380 nan 0.000 0.544 69 Q N 0.001 119.899 119.800 0.163 0.000 2.235 69 Q HA 0.491 4.822 4.340 -0.015 0.000 0.250 69 Q C -0.089 175.927 176.000 0.027 0.000 0.909 69 Q CA -0.759 55.062 55.803 0.029 0.000 0.910 69 Q CB 1.988 30.644 28.738 -0.137 0.000 1.223 69 Q HN 0.248 nan 8.270 nan 0.000 0.432 70 V N 4.702 124.573 119.914 -0.071 0.000 2.259 70 V HA 0.295 4.406 4.120 -0.015 0.000 0.267 70 V C -0.116 175.832 176.094 -0.245 0.000 1.051 70 V CA -0.319 61.918 62.300 -0.105 0.000 0.830 70 V CB 0.098 31.878 31.823 -0.072 0.000 1.080 70 V HN 0.618 nan 8.190 nan 0.000 0.467 71 I N 3.597 123.975 120.570 -0.320 0.000 2.440 71 I HA 0.316 4.477 4.170 -0.015 0.000 0.294 71 I C 1.602 177.549 176.117 -0.284 0.000 0.995 71 I CA -0.467 60.528 61.300 -0.508 0.000 1.306 71 I CB 1.095 38.655 38.000 -0.734 0.000 1.407 71 I HN 0.548 nan 8.210 nan 0.000 0.501 72 H N 2.912 121.872 119.070 -0.184 0.000 2.422 72 H HA -0.098 4.450 4.556 -0.014 0.000 0.298 72 H C 1.488 176.755 175.328 -0.102 0.000 1.098 72 H CA 1.914 57.888 56.048 -0.124 0.000 1.315 72 H CB -0.244 29.466 29.762 -0.087 0.000 1.382 72 H HN 0.671 nan 8.280 nan 0.000 0.523 73 T N -1.836 112.741 114.554 0.038 0.000 3.252 73 T HA 0.092 4.433 4.350 -0.015 0.000 0.286 73 T C -0.004 174.731 174.700 0.059 0.000 1.013 73 T CA -0.536 61.591 62.100 0.045 0.000 0.914 73 T CB -0.001 68.916 68.868 0.082 0.000 1.131 73 T HN -0.029 nan 8.240 nan 0.000 0.529 74 D N 0.835 121.246 120.400 0.017 0.000 2.365 74 D HA 0.238 4.869 4.640 -0.015 0.000 0.237 74 D C 0.485 176.839 176.300 0.090 0.000 1.190 74 D CA -1.102 52.958 54.000 0.099 0.000 0.867 74 D CB 0.125 40.986 40.800 0.102 0.000 1.050 74 D HN 0.181 nan 8.370 nan 0.000 0.491 75 F N 3.581 123.556 119.950 0.043 0.000 2.365 75 F HA -0.128 4.391 4.527 -0.013 0.000 0.300 75 F C 1.960 177.763 175.800 0.006 0.000 1.090 75 F CA 0.803 58.815 58.000 0.020 0.000 1.408 75 F CB 0.124 39.139 39.000 0.025 0.000 1.060 75 F HN 0.419 nan 8.300 nan 0.000 0.534 76 N N -0.115 118.721 118.700 0.227 0.000 2.124 76 N HA -0.201 4.530 4.740 -0.015 0.000 0.188 76 N C 2.253 177.733 175.510 -0.050 0.000 1.045 76 N CA 1.709 54.845 53.050 0.143 0.000 0.846 76 N CB -1.101 37.489 38.487 0.172 0.000 1.020 76 N HN 0.371 nan 8.380 nan 0.000 0.432 77 C N 1.098 120.308 119.300 -0.149 0.000 2.413 77 C HA 0.037 4.488 4.460 -0.015 0.000 0.276 77 C C 2.819 177.669 174.990 -0.233 0.000 1.248 77 C CA 0.410 59.177 59.018 -0.419 0.000 1.742 77 C CB -1.417 26.189 27.740 -0.224 0.000 2.017 77 C HN 0.483 nan 8.230 nan 0.000 0.481 78 L N 0.351 121.478 121.223 -0.160 0.000 2.093 78 L HA -0.072 4.259 4.340 -0.015 0.000 0.208 78 L C 2.776 179.548 176.870 -0.163 0.000 1.085 78 L CA 1.818 56.550 54.840 -0.179 0.000 0.755 78 L CB -1.137 40.770 42.059 -0.254 0.000 0.904 78 L HN 0.402 nan 8.230 nan 0.000 0.435 79 S N -0.193 115.417 115.700 -0.151 0.000 2.365 79 S HA -0.183 4.278 4.470 -0.015 0.000 0.225 79 S C 2.066 176.706 174.600 0.067 0.000 1.039 79 S CA 1.315 59.494 58.200 -0.034 0.000 1.033 79 S CB -0.309 62.936 63.200 0.075 0.000 0.887 79 S HN 0.174 nan 8.310 nan 0.000 0.447 80 V N 1.533 121.475 119.914 0.047 0.000 2.233 80 V HA -0.191 3.920 4.120 -0.015 0.000 0.247 80 V C 2.351 178.574 176.094 0.214 0.000 1.050 80 V CA 1.825 64.228 62.300 0.173 0.000 1.010 80 V CB -0.834 30.984 31.823 -0.008 0.000 0.637 80 V HN 0.362 nan 8.190 nan 0.000 0.444 81 V N -0.159 119.788 119.914 0.054 0.000 2.332 81 V HA -0.321 3.790 4.120 -0.015 0.000 0.248 81 V C 2.458 178.548 176.094 -0.007 0.000 1.055 81 V CA 2.356 64.665 62.300 0.015 0.000 1.038 81 V CB -0.746 31.038 31.823 -0.065 0.000 0.651 81 V HN 0.607 nan 8.190 nan 0.000 0.450 82 Q N -0.759 119.036 119.800 -0.008 0.000 2.046 82 Q HA -0.230 4.101 4.340 -0.015 0.000 0.200 82 Q C 2.288 178.307 176.000 0.031 0.000 0.975 82 Q CA 2.002 57.791 55.803 -0.024 0.000 0.836 82 Q CB -0.321 28.391 28.738 -0.043 0.000 0.896 82 Q HN 0.716 nan 8.270 nan 0.000 0.428 83 Y N 0.875 121.156 120.300 -0.032 0.000 2.181 83 Y HA -0.198 4.340 4.550 -0.020 0.000 0.288 83 Y C 2.134 177.965 175.900 -0.115 0.000 1.146 83 Y CA 1.811 59.886 58.100 -0.041 0.000 1.164 83 Y CB -0.632 37.845 38.460 0.029 0.000 0.982 83 Y HN 0.189 nan 8.280 nan 0.000 0.515 84 A N -0.682 122.053 122.820 -0.142 0.000 1.858 84 A HA -0.143 4.168 4.320 -0.015 0.000 0.216 84 A C 2.385 179.822 177.584 -0.245 0.000 1.190 84 A CA 2.236 54.098 52.037 -0.292 0.000 0.617 84 A CB -1.325 17.661 19.000 -0.023 0.000 0.827 84 A HN 0.313 nan 8.150 nan 0.000 0.443 85 V N 0.371 120.191 119.914 -0.157 0.000 2.307 85 V HA -0.180 3.931 4.120 -0.015 0.000 0.245 85 V C 2.075 178.068 176.094 -0.169 0.000 1.045 85 V CA 2.328 64.529 62.300 -0.166 0.000 1.024 85 V CB -0.685 31.037 31.823 -0.168 0.000 0.651 85 V HN 0.502 nan 8.190 nan 0.000 0.449 86 D N -0.509 119.803 120.400 -0.147 0.000 2.201 86 D HA -0.017 4.614 4.640 -0.015 0.000 0.209 86 D C 2.037 178.254 176.300 -0.138 0.000 0.961 86 D CA 1.045 54.972 54.000 -0.121 0.000 0.861 86 D CB 0.067 40.820 40.800 -0.078 0.000 0.997 86 D HN 0.342 nan 8.370 nan 0.000 0.486 87 V N 0.744 120.544 119.914 -0.191 0.000 2.436 87 V HA -0.003 4.108 4.120 -0.015 0.000 0.240 87 V C 2.444 178.344 176.094 -0.322 0.000 1.040 87 V CA 0.688 62.853 62.300 -0.225 0.000 1.052 87 V CB -0.327 31.372 31.823 -0.206 0.000 0.707 87 V HN 0.103 nan 8.190 nan 0.000 0.469 88 L N -0.390 120.545 121.223 -0.480 0.000 2.341 88 L HA 0.106 4.437 4.340 -0.015 0.000 0.214 88 L C 0.915 177.595 176.870 -0.317 0.000 1.115 88 L CA 0.352 54.921 54.840 -0.451 0.000 0.820 88 L CB -0.280 41.402 42.059 -0.628 0.000 0.944 88 L HN 0.311 nan 8.230 nan 0.000 0.452 89 K N 0.088 120.328 120.400 -0.266 0.000 3.129 89 K HA -0.167 4.144 4.320 -0.015 0.000 0.273 89 K C -0.050 176.420 176.600 -0.216 0.000 1.123 89 K CA 0.571 56.733 56.287 -0.209 0.000 0.800 89 K CB -2.498 29.894 32.500 -0.181 0.000 1.238 89 K HN 0.301 nan 8.250 nan 0.000 0.492 90 I N 1.264 121.703 120.570 -0.218 0.000 2.826 90 I HA -0.157 4.004 4.170 -0.015 0.000 0.295 90 I C 1.709 177.728 176.117 -0.163 0.000 1.213 90 I CA 0.877 62.076 61.300 -0.168 0.000 1.436 90 I CB 0.297 38.230 38.000 -0.111 0.000 1.348 90 I HN 0.162 nan 8.210 nan 0.000 0.570 91 E N 4.461 124.550 120.200 -0.185 0.000 2.474 91 E HA 0.116 4.457 4.350 -0.015 0.000 0.195 91 E C -0.704 175.543 176.600 -0.588 0.000 1.039 91 E CA 0.250 56.455 56.400 -0.326 0.000 0.881 91 E CB 0.302 29.808 29.700 -0.324 0.000 0.970 91 E HN 0.461 nan 8.360 nan 0.000 0.486 92 H N -0.234 118.780 119.070 -0.093 0.000 3.017 92 H HA 0.318 4.866 4.556 -0.012 0.000 0.340 92 H C -0.824 174.545 175.328 0.069 0.000 1.014 92 H CA -0.480 55.571 56.048 0.004 0.000 1.341 92 H CB 1.064 30.718 29.762 -0.180 0.000 1.739 92 H HN -0.038 nan 8.280 nan 0.000 0.506 93 I N 4.737 125.426 120.570 0.199 0.000 2.404 93 I HA 0.349 4.510 4.170 -0.015 0.000 0.293 93 I C -0.065 176.100 176.117 0.079 0.000 0.992 93 I CA -0.651 60.723 61.300 0.123 0.000 1.149 93 I CB 1.839 39.861 38.000 0.037 0.000 1.315 93 I HN 0.317 nan 8.210 nan 0.000 0.446 94 I N 6.808 127.334 120.570 -0.074 0.000 2.418 94 I HA 0.397 4.558 4.170 -0.015 0.000 0.287 94 I C -0.296 175.516 176.117 -0.509 0.000 1.008 94 I CA -0.415 60.637 61.300 -0.413 0.000 1.104 94 I CB 1.726 39.261 38.000 -0.775 0.000 1.264 94 I HN 0.340 nan 8.210 nan 0.000 0.438 95 I N 5.591 125.921 120.570 -0.400 0.000 2.304 95 I HA 0.260 4.421 4.170 -0.015 0.000 0.291 95 I C -0.347 175.538 176.117 -0.386 0.000 1.018 95 I CA -0.341 60.763 61.300 -0.327 0.000 1.260 95 I CB 1.305 39.228 38.000 -0.128 0.000 1.390 95 I HN 0.566 nan 8.210 nan 0.000 0.475 96 C N 6.020 125.024 119.300 -0.494 0.000 2.319 96 C HA 0.820 5.271 4.460 -0.015 0.000 0.323 96 C C 0.690 175.683 174.990 0.004 0.000 1.277 96 C CA -0.080 58.778 59.018 -0.267 0.000 1.517 96 C CB 0.082 27.518 27.740 -0.506 0.000 2.206 96 C HN 0.971 nan 8.230 nan 0.000 0.486 97 G N 3.209 112.094 108.800 0.142 0.000 2.705 97 G HA2 0.820 4.771 3.960 -0.015 0.000 0.299 97 G HA3 0.820 4.771 3.960 -0.015 0.000 0.299 97 G C -1.165 173.938 174.900 0.337 0.000 1.315 97 G CA -0.343 44.873 45.100 0.194 0.000 1.045 97 G HN 1.115 nan 8.290 nan 0.000 0.517 98 H N -3.256 115.916 119.070 0.171 0.000 3.003 98 H HA 0.623 5.170 4.556 -0.015 0.000 0.327 98 H C -0.261 175.146 175.328 0.132 0.000 1.353 98 H CA -0.419 55.748 56.048 0.197 0.000 1.142 98 H CB 0.778 30.717 29.762 0.296 0.000 1.864 98 H HN 0.713 nan 8.280 nan 0.000 0.529 99 T N -0.846 113.776 114.554 0.114 0.000 2.882 99 T HA 0.240 4.581 4.350 -0.015 0.000 0.287 99 T C 0.264 175.032 174.700 0.114 0.000 1.014 99 T CA -0.154 61.973 62.100 0.044 0.000 1.049 99 T CB 0.123 69.017 68.868 0.044 0.000 1.001 99 T HN 0.949 nan 8.240 nan 0.000 0.525 100 N N -1.287 117.471 118.700 0.097 0.000 2.735 100 N HA -0.177 4.554 4.740 -0.015 0.000 0.248 100 N C -0.391 175.180 175.510 0.100 0.000 1.083 100 N CA 0.059 53.166 53.050 0.094 0.000 0.703 100 N CB -1.760 36.766 38.487 0.065 0.000 1.005 100 N HN 0.752 nan 8.380 nan 0.000 0.550 101 C N -0.111 119.184 119.300 -0.007 0.000 2.415 101 C HA 0.422 4.873 4.460 -0.015 0.000 0.369 101 C C 2.188 177.253 174.990 0.126 0.000 1.279 101 C CA 0.162 59.149 59.018 -0.052 0.000 1.886 101 C CB -0.041 27.460 27.740 -0.397 0.000 2.468 101 C HN 0.602 nan 8.230 nan 0.000 0.553 102 G N 3.890 112.752 108.800 0.103 0.000 2.448 102 G HA2 0.016 3.967 3.960 -0.015 0.000 0.218 102 G HA3 0.016 3.967 3.960 -0.015 0.000 0.218 102 G C 1.526 176.483 174.900 0.095 0.000 1.135 102 G CA 0.981 46.131 45.100 0.083 0.000 0.784 102 G HN 0.978 nan 8.290 nan 0.000 0.543 103 G N 1.381 110.235 108.800 0.091 0.000 2.433 103 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.216 103 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.216 103 G C 1.663 176.586 174.900 0.037 0.000 1.186 103 G CA 0.841 45.995 45.100 0.090 0.000 0.779 103 G HN 0.275 nan 8.290 nan 0.000 0.543 104 I N 0.945 121.517 120.570 0.003 0.000 2.163 104 I HA -0.180 3.981 4.170 -0.015 0.000 0.243 104 I C 2.469 178.476 176.117 -0.184 0.000 1.085 104 I CA 1.370 62.610 61.300 -0.100 0.000 1.347 104 I CB -1.425 36.501 38.000 -0.123 0.000 1.044 104 I HN 0.285 nan 8.210 nan 0.000 0.408 105 H N 0.507 119.506 119.070 -0.119 0.000 2.321 105 H HA -0.073 4.474 4.556 -0.015 0.000 0.300 105 H C 2.211 177.455 175.328 -0.139 0.000 1.087 105 H CA 1.707 57.678 56.048 -0.129 0.000 1.319 105 H CB 0.073 29.788 29.762 -0.078 0.000 1.379 105 H HN 0.328 nan 8.280 nan 0.000 0.501 106 A N 1.219 124.053 122.820 0.024 0.000 1.969 106 A HA -0.027 4.284 4.320 -0.015 0.000 0.218 106 A C 2.676 180.215 177.584 -0.075 0.000 1.169 106 A CA 1.249 53.280 52.037 -0.010 0.000 0.635 106 A CB -0.644 18.372 19.000 0.027 0.000 0.810 106 A HN 0.438 nan 8.150 nan 0.000 0.445 107 A N -0.247 122.507 122.820 -0.109 0.000 1.883 107 A HA -0.202 4.109 4.320 -0.015 0.000 0.217 107 A C 2.228 179.565 177.584 -0.411 0.000 1.186 107 A CA 2.020 53.949 52.037 -0.180 0.000 0.624 107 A CB -0.545 18.354 19.000 -0.168 0.000 0.822 107 A HN 0.526 nan 8.150 nan 0.000 0.444 108 M N -0.386 118.847 119.600 -0.612 0.000 2.319 108 M HA 0.044 4.516 4.480 -0.015 0.000 0.265 108 M C 1.169 177.105 176.300 -0.607 0.000 1.068 108 M CA 0.643 55.307 55.300 -1.060 0.000 1.118 108 M CB -0.311 31.741 32.600 -0.914 0.000 1.395 108 M HN 0.401 nan 8.290 nan 0.000 0.435 109 A N 0.520 123.169 122.820 -0.285 0.000 2.388 109 A HA 0.080 4.391 4.320 -0.015 0.000 0.257 109 A C 0.434 177.995 177.584 -0.038 0.000 1.095 109 A CA -0.515 51.456 52.037 -0.110 0.000 0.791 109 A CB 0.291 19.262 19.000 -0.049 0.000 1.029 109 A HN 0.217 nan 8.150 nan 0.000 0.489 110 D N 1.458 121.873 120.400 0.025 0.000 2.127 110 D HA -0.094 4.537 4.640 -0.015 0.000 0.206 110 D C 0.034 176.360 176.300 0.044 0.000 0.989 110 D CA 1.420 55.457 54.000 0.063 0.000 0.877 110 D CB -0.111 40.736 40.800 0.079 0.000 1.042 110 D HN 0.525 nan 8.370 nan 0.000 0.455 111 K N 1.414 121.836 120.400 0.037 0.000 3.476 111 K HA -0.225 4.087 4.320 -0.015 0.000 0.453 111 K C -0.707 175.914 176.600 0.035 0.000 1.425 111 K CA 0.501 56.807 56.287 0.031 0.000 1.099 111 K CB -0.608 31.906 32.500 0.023 0.000 1.515 111 K HN 0.324 nan 8.250 nan 0.000 0.346 112 D N 3.332 123.752 120.400 0.035 0.000 2.365 112 D HA 0.178 4.809 4.640 -0.015 0.000 0.237 112 D C 0.979 177.298 176.300 0.031 0.000 1.190 112 D CA -0.220 53.801 54.000 0.036 0.000 0.867 112 D CB 0.380 41.200 40.800 0.035 0.000 1.050 112 D HN 0.381 nan 8.370 nan 0.000 0.491 113 L N 2.605 123.848 121.223 0.034 0.000 2.509 113 L HA 0.311 4.643 4.340 -0.015 0.000 0.222 113 L C 1.562 178.451 176.870 0.031 0.000 1.123 113 L CA 0.246 55.104 54.840 0.030 0.000 0.856 113 L CB -0.500 41.579 42.059 0.033 0.000 0.985 113 L HN 0.650 nan 8.230 nan 0.000 0.456 114 G N 0.293 109.115 108.800 0.037 0.000 2.464 114 G HA2 -0.308 3.643 3.960 -0.015 0.000 0.216 114 G HA3 -0.308 3.643 3.960 -0.015 0.000 0.216 114 G C 0.152 175.082 174.900 0.050 0.000 1.186 114 G CA -0.061 45.061 45.100 0.037 0.000 1.010 114 G HN -0.037 nan 8.290 nan 0.000 0.585 115 L N 0.284 121.535 121.223 0.047 0.000 2.129 115 L HA 0.068 4.399 4.340 -0.015 0.000 0.212 115 L C 2.657 179.585 176.870 0.096 0.000 1.087 115 L CA 2.875 57.753 54.840 0.064 0.000 0.757 115 L CB -0.416 41.670 42.059 0.045 0.000 0.896 115 L HN 0.743 nan 8.230 nan 0.000 0.434 116 I N -0.363 120.255 120.570 0.080 0.000 2.454 116 I HA -0.244 3.917 4.170 -0.015 0.000 0.254 116 I C 1.996 178.215 176.117 0.170 0.000 1.156 116 I CA 1.170 62.541 61.300 0.118 0.000 1.433 116 I CB -0.625 37.415 38.000 0.066 0.000 1.082 116 I HN 0.337 nan 8.210 nan 0.000 0.432 117 N N 1.394 120.166 118.700 0.119 0.000 2.104 117 N HA -0.198 4.533 4.740 -0.015 0.000 0.190 117 N C 1.565 177.152 175.510 0.128 0.000 1.024 117 N CA 1.546 54.662 53.050 0.110 0.000 0.853 117 N CB -0.640 37.894 38.487 0.077 0.000 1.008 117 N HN 0.466 nan 8.380 nan 0.000 0.424 118 N N 0.044 118.827 118.700 0.138 0.000 2.061 118 N HA -0.214 4.517 4.740 -0.015 0.000 0.193 118 N C 1.627 177.260 175.510 0.205 0.000 1.030 118 N CA 0.853 53.985 53.050 0.137 0.000 0.856 118 N CB -0.510 38.061 38.487 0.141 0.000 1.023 118 N HN 0.500 nan 8.380 nan 0.000 0.424 119 W N 1.327 122.687 121.300 0.099 0.000 2.381 119 W HA -0.073 4.577 4.660 -0.016 0.000 0.301 119 W C 1.166 177.786 176.519 0.169 0.000 1.205 119 W CA 0.493 57.932 57.345 0.156 0.000 1.285 119 W CB -0.062 29.457 29.460 0.098 0.000 1.133 119 W HN -0.001 nan 8.180 nan 0.000 0.521 120 L N 0.831 122.211 121.223 0.262 0.000 2.478 120 L HA -0.072 4.259 4.340 -0.015 0.000 0.223 120 L C 2.328 179.231 176.870 0.055 0.000 1.140 120 L CA 1.028 55.950 54.840 0.137 0.000 0.842 120 L CB -1.431 40.715 42.059 0.144 0.000 0.953 120 L HN 0.012 nan 8.230 nan 0.000 0.452 121 L N -1.462 119.774 121.223 0.021 0.000 2.201 121 L HA -0.219 4.112 4.340 -0.015 0.000 0.212 121 L C 2.560 179.368 176.870 -0.104 0.000 1.105 121 L CA 0.693 55.513 54.840 -0.034 0.000 0.775 121 L CB -0.424 41.590 42.059 -0.076 0.000 0.913 121 L HN 0.416 nan 8.230 nan 0.000 0.440 122 H N -0.277 118.755 119.070 -0.063 0.000 2.352 122 H HA -0.151 4.397 4.556 -0.014 0.000 0.299 122 H C 2.253 177.558 175.328 -0.038 0.000 1.097 122 H CA 1.431 57.422 56.048 -0.096 0.000 1.311 122 H CB 0.183 29.795 29.762 -0.249 0.000 1.377 122 H HN 0.275 nan 8.280 nan 0.000 0.504 123 I N 0.685 121.297 120.570 0.071 0.000 2.286 123 I HA -0.178 3.983 4.170 -0.015 0.000 0.245 123 I C 2.503 178.677 176.117 0.096 0.000 1.104 123 I CA 0.775 62.111 61.300 0.059 0.000 1.397 123 I CB -0.753 37.253 38.000 0.011 0.000 1.072 123 I HN 0.146 nan 8.210 nan 0.000 0.417 124 R N 0.810 121.374 120.500 0.108 0.000 2.091 124 R HA -0.185 4.146 4.340 -0.015 0.000 0.238 124 R C 1.902 178.409 176.300 0.345 0.000 1.136 124 R CA 1.576 57.812 56.100 0.227 0.000 0.959 124 R CB -0.234 30.243 30.300 0.295 0.000 0.856 124 R HN 0.357 nan 8.270 nan 0.000 0.437 125 D N 0.539 121.092 120.400 0.256 0.000 2.123 125 D HA -0.164 4.467 4.640 -0.015 0.000 0.196 125 D C 1.843 178.278 176.300 0.225 0.000 0.992 125 D CA 1.192 55.335 54.000 0.239 0.000 0.833 125 D CB -0.131 40.743 40.800 0.123 0.000 0.954 125 D HN 0.253 nan 8.370 nan 0.000 0.455 126 I N -0.530 120.164 120.570 0.206 0.000 2.286 126 I HA -0.208 3.953 4.170 -0.015 0.000 0.245 126 I C 2.247 178.538 176.117 0.289 0.000 1.104 126 I CA 0.442 61.888 61.300 0.243 0.000 1.397 126 I CB -0.141 37.991 38.000 0.220 0.000 1.072 126 I HN 0.091 nan 8.210 nan 0.000 0.417 127 W N 1.482 122.766 121.300 -0.027 0.000 2.325 127 W HA -0.265 4.386 4.660 -0.016 0.000 0.299 127 W C 1.911 178.275 176.519 -0.258 0.000 1.215 127 W CA 1.668 58.889 57.345 -0.208 0.000 1.244 127 W CB -0.402 28.784 29.460 -0.456 0.000 1.140 127 W HN 0.073 nan 8.180 nan 0.000 0.523 128 F N -0.281 119.700 119.950 0.052 0.000 2.505 128 F HA 0.122 4.640 4.527 -0.015 0.000 0.289 128 F C 2.374 178.116 175.800 -0.097 0.000 1.101 128 F CA 1.272 59.192 58.000 -0.132 0.000 1.446 128 F CB -1.105 37.844 39.000 -0.086 0.000 1.123 128 F HN -0.278 nan 8.300 nan 0.000 0.564 129 K N -0.094 120.360 120.400 0.089 0.000 2.089 129 K HA -0.203 4.108 4.320 -0.015 0.000 0.210 129 K C 0.856 177.295 176.600 -0.269 0.000 1.048 129 K CA 1.760 57.979 56.287 -0.114 0.000 0.926 129 K CB -0.210 32.183 32.500 -0.179 0.000 0.714 129 K HN 0.310 nan 8.250 nan 0.000 0.448 130 H N -1.418 117.670 119.070 0.030 0.000 2.488 130 H HA 0.134 4.681 4.556 -0.015 0.000 0.294 130 H C 1.277 176.582 175.328 -0.039 0.000 1.088 130 H CA 0.350 56.404 56.048 0.010 0.000 1.086 130 H CB 0.831 30.604 29.762 0.019 0.000 1.569 130 H HN 0.404 nan 8.280 nan 0.000 0.548 131 G N 0.129 108.924 108.800 -0.007 0.000 2.479 131 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.220 131 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.220 131 G C 1.475 176.366 174.900 -0.014 0.000 1.115 131 G CA 0.747 45.781 45.100 -0.109 0.000 0.757 131 G HN 0.422 nan 8.290 nan 0.000 0.560 132 H N -0.027 119.019 119.070 -0.039 0.000 2.343 132 H HA 0.166 4.713 4.556 -0.015 0.000 0.303 132 H C 2.336 177.657 175.328 -0.013 0.000 1.068 132 H CA 1.160 57.193 56.048 -0.025 0.000 1.359 132 H CB -0.274 29.479 29.762 -0.015 0.000 1.402 132 H HN 0.206 nan 8.280 nan 0.000 0.515 133 L N -0.184 121.033 121.223 -0.010 0.000 1.989 133 L HA -0.190 4.141 4.340 -0.015 0.000 0.211 133 L C 1.980 178.806 176.870 -0.073 0.000 1.071 133 L CA 1.687 56.495 54.840 -0.054 0.000 0.749 133 L CB -0.294 41.786 42.059 0.035 0.000 0.890 133 L HN 0.344 nan 8.230 nan 0.000 0.431 134 L N -0.643 120.555 121.223 -0.040 0.000 2.109 134 L HA -0.075 4.256 4.340 -0.015 0.000 0.207 134 L C 2.641 179.479 176.870 -0.055 0.000 1.086 134 L CA 1.020 55.843 54.840 -0.030 0.000 0.760 134 L CB -1.069 40.983 42.059 -0.012 0.000 0.910 134 L HN 0.377 nan 8.230 nan 0.000 0.437 135 G N 0.181 108.925 108.800 -0.095 0.000 2.459 135 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.217 135 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.217 135 G C 1.594 176.440 174.900 -0.090 0.000 1.183 135 G CA 0.586 45.635 45.100 -0.085 0.000 0.776 135 G HN 0.267 nan 8.290 nan 0.000 0.552 136 K N -0.910 119.397 120.400 -0.155 0.000 2.442 136 K HA -0.014 4.297 4.320 -0.015 0.000 0.200 136 K C 0.351 176.905 176.600 -0.077 0.000 1.045 136 K CA -0.054 56.149 56.287 -0.141 0.000 0.937 136 K CB -0.131 32.245 32.500 -0.206 0.000 0.757 136 K HN 0.160 nan 8.250 nan 0.000 0.474 137 L N 0.106 121.296 121.223 -0.056 0.000 2.357 137 L HA 0.124 4.455 4.340 -0.015 0.000 0.273 137 L C 0.154 177.018 176.870 -0.011 0.000 1.080 137 L CA 0.062 54.885 54.840 -0.028 0.000 0.803 137 L CB 1.486 43.536 42.059 -0.015 0.000 1.174 137 L HN -0.148 nan 8.230 nan 0.000 0.443 138 S N 3.869 119.566 115.700 -0.005 0.000 2.549 138 S HA 0.159 4.620 4.470 -0.015 0.000 0.286 138 S C -1.609 173.000 174.600 0.015 0.000 1.314 138 S CA -0.749 57.454 58.200 0.004 0.000 1.062 138 S CB 0.565 63.768 63.200 0.004 0.000 0.865 138 S HN 0.520 nan 8.310 nan 0.000 0.498 139 P HA -0.156 nan 4.420 nan 0.000 0.217 139 P C 1.205 178.522 177.300 0.029 0.000 1.148 139 P CA 1.174 64.296 63.100 0.037 0.000 0.828 139 P CB -0.019 31.706 31.700 0.041 0.000 0.783 140 E N -0.427 119.787 120.200 0.023 0.000 2.435 140 E HA -0.101 4.240 4.350 -0.015 0.000 0.195 140 E C 1.062 177.671 176.600 0.014 0.000 1.029 140 E CA 0.770 57.183 56.400 0.022 0.000 0.865 140 E CB -0.278 29.435 29.700 0.022 0.000 0.833 140 E HN 0.139 nan 8.360 nan 0.000 0.510 141 K N 0.807 121.213 120.400 0.009 0.000 2.358 141 K HA 0.209 4.520 4.320 -0.015 0.000 0.197 141 K C 1.751 178.348 176.600 -0.004 0.000 1.025 141 K CA -0.137 56.151 56.287 0.002 0.000 1.104 141 K CB 0.391 32.892 32.500 0.001 0.000 0.855 141 K HN 0.141 nan 8.250 nan 0.000 0.531 142 R N 0.508 121.008 120.500 0.000 0.000 2.073 142 R HA 0.009 4.340 4.340 -0.015 0.000 0.229 142 R C 2.201 178.475 176.300 -0.043 0.000 1.120 142 R CA 1.246 57.353 56.100 0.012 0.000 0.967 142 R CB -0.260 30.081 30.300 0.069 0.000 0.862 142 R HN 0.073 nan 8.270 nan 0.000 0.436 143 A N 1.771 124.522 122.820 -0.116 0.000 1.877 143 A HA -0.206 4.105 4.320 -0.015 0.000 0.216 143 A C 1.608 179.120 177.584 -0.119 0.000 1.186 143 A CA 1.790 53.691 52.037 -0.227 0.000 0.620 143 A CB -0.433 18.318 19.000 -0.416 0.000 0.822 143 A HN 0.175 nan 8.150 nan 0.000 0.443 144 D N -0.846 119.520 120.400 -0.055 0.000 2.092 144 D HA -0.190 4.441 4.640 -0.015 0.000 0.193 144 D C 1.845 178.130 176.300 -0.026 0.000 0.994 144 D CA 1.934 55.919 54.000 -0.024 0.000 0.828 144 D CB -0.398 40.399 40.800 -0.005 0.000 0.963 144 D HN 0.401 nan 8.370 nan 0.000 0.450 145 M N 0.504 120.088 119.600 -0.026 0.000 2.086 145 M HA -0.104 4.367 4.480 -0.015 0.000 0.261 145 M C 1.903 178.184 176.300 -0.032 0.000 1.067 145 M CA 1.027 56.311 55.300 -0.026 0.000 1.116 145 M CB -0.556 32.033 32.600 -0.018 0.000 1.348 145 M HN 0.043 nan 8.290 nan 0.000 0.407 146 L N -0.339 120.866 121.223 -0.029 0.000 2.083 146 L HA -0.142 4.189 4.340 -0.015 0.000 0.209 146 L C 2.009 178.856 176.870 -0.038 0.000 1.083 146 L CA 2.187 57.012 54.840 -0.024 0.000 0.752 146 L CB -1.300 40.730 42.059 -0.047 0.000 0.899 146 L HN 0.409 nan 8.230 nan 0.000 0.433 147 T N -0.313 114.209 114.554 -0.053 0.000 2.665 147 T HA -0.227 4.114 4.350 -0.015 0.000 0.268 147 T C 1.911 176.609 174.700 -0.003 0.000 1.035 147 T CA 1.814 63.890 62.100 -0.040 0.000 1.151 147 T CB -0.178 68.662 68.868 -0.046 0.000 0.862 147 T HN 0.359 nan 8.240 nan 0.000 0.438 148 K N 0.465 120.864 120.400 -0.002 0.000 2.002 148 K HA 0.010 4.321 4.320 -0.015 0.000 0.209 148 K C 2.334 178.932 176.600 -0.002 0.000 1.048 148 K CA 1.231 57.525 56.287 0.011 0.000 0.930 148 K CB -0.477 32.021 32.500 -0.004 0.000 0.714 148 K HN 0.321 nan 8.250 nan 0.000 0.438 149 I N 1.659 122.201 120.570 -0.047 0.000 2.194 149 I HA -0.339 3.822 4.170 -0.015 0.000 0.246 149 I C 2.266 178.386 176.117 0.004 0.000 1.093 149 I CA 1.373 62.618 61.300 -0.091 0.000 1.355 149 I CB -0.398 37.480 38.000 -0.204 0.000 1.046 149 I HN 0.248 nan 8.210 nan 0.000 0.413 150 N N 0.433 119.146 118.700 0.021 0.000 2.188 150 N HA -0.138 4.593 4.740 -0.015 0.000 0.184 150 N C 1.738 177.284 175.510 0.061 0.000 1.018 150 N CA 1.127 54.206 53.050 0.048 0.000 0.858 150 N CB -0.045 38.458 38.487 0.026 0.000 0.989 150 N HN 0.082 nan 8.380 nan 0.000 0.426 151 V N 0.638 120.587 119.914 0.059 0.000 2.295 151 V HA -0.194 3.917 4.120 -0.015 0.000 0.246 151 V C 2.400 178.554 176.094 0.101 0.000 1.049 151 V CA 1.882 64.225 62.300 0.072 0.000 1.024 151 V CB -1.167 30.706 31.823 0.084 0.000 0.648 151 V HN 0.506 nan 8.190 nan 0.000 0.447 152 A N -0.466 122.426 122.820 0.119 0.000 1.908 152 A HA -0.228 4.083 4.320 -0.015 0.000 0.218 152 A C 2.176 179.922 177.584 0.271 0.000 1.181 152 A CA 1.808 53.960 52.037 0.192 0.000 0.627 152 A CB -0.443 18.647 19.000 0.149 0.000 0.818 152 A HN 0.563 nan 8.150 nan 0.000 0.445 153 E N -0.284 120.058 120.200 0.237 0.000 2.106 153 E HA -0.170 4.171 4.350 -0.015 0.000 0.192 153 E C 2.143 178.829 176.600 0.144 0.000 0.984 153 E CA 1.068 57.609 56.400 0.235 0.000 0.806 153 E CB -0.282 29.547 29.700 0.216 0.000 0.750 153 E HN 0.621 nan 8.360 nan 0.000 0.458 154 Q N 0.291 120.146 119.800 0.093 0.000 2.123 154 Q HA -0.034 4.297 4.340 -0.015 0.000 0.199 154 Q C 2.471 178.498 176.000 0.046 0.000 0.966 154 Q CA 0.575 56.399 55.803 0.035 0.000 0.845 154 Q CB -0.507 28.239 28.738 0.013 0.000 0.907 154 Q HN 0.168 nan 8.270 nan 0.000 0.439 155 V N 0.476 120.442 119.914 0.087 0.000 2.490 155 V HA -0.241 3.870 4.120 -0.015 0.000 0.250 155 V C 2.016 178.184 176.094 0.124 0.000 1.061 155 V CA 1.517 63.874 62.300 0.094 0.000 1.064 155 V CB -0.727 31.169 31.823 0.122 0.000 0.670 155 V HN 0.233 nan 8.190 nan 0.000 0.461 156 Y N 1.889 122.164 120.300 -0.042 0.000 2.163 156 Y HA -0.161 4.382 4.550 -0.011 0.000 0.288 156 Y C 2.509 178.357 175.900 -0.088 0.000 1.136 156 Y CA 1.649 59.653 58.100 -0.160 0.000 1.147 156 Y CB -0.412 37.728 38.460 -0.533 0.000 0.987 156 Y HN 0.288 nan 8.280 nan 0.000 0.509 157 N N 0.484 119.175 118.700 -0.014 0.000 2.018 157 N HA -0.225 4.506 4.740 -0.015 0.000 0.196 157 N C 1.913 177.388 175.510 -0.059 0.000 1.043 157 N CA 1.593 54.633 53.050 -0.017 0.000 0.856 157 N CB -1.147 37.311 38.487 -0.048 0.000 1.042 157 N HN 0.374 nan 8.380 nan 0.000 0.423 158 L N 0.981 122.172 121.223 -0.053 0.000 2.010 158 L HA -0.134 4.197 4.340 -0.015 0.000 0.219 158 L C 1.962 178.755 176.870 -0.129 0.000 1.077 158 L CA 2.201 56.993 54.840 -0.080 0.000 0.773 158 L CB -1.298 40.729 42.059 -0.055 0.000 0.892 158 L HN 0.281 nan 8.230 nan 0.000 0.436 159 G N -1.822 106.926 108.800 -0.086 0.000 2.679 159 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.212 159 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.212 159 G C 1.556 176.394 174.900 -0.103 0.000 1.137 159 G CA 0.477 45.542 45.100 -0.058 0.000 0.787 159 G HN 0.447 nan 8.290 nan 0.000 0.534 160 R N 0.305 120.687 120.500 -0.197 0.000 2.312 160 R HA 0.134 4.465 4.340 -0.015 0.000 0.205 160 R C 1.154 177.344 176.300 -0.184 0.000 0.904 160 R CA 0.396 56.365 56.100 -0.218 0.000 1.052 160 R CB 0.062 30.155 30.300 -0.345 0.000 1.014 160 R HN 0.313 nan 8.270 nan 0.000 0.503 161 T N -0.908 113.544 114.554 -0.170 0.000 2.946 161 T HA -0.063 4.278 4.350 -0.015 0.000 0.311 161 T C 1.501 176.098 174.700 -0.172 0.000 1.063 161 T CA 0.130 62.134 62.100 -0.160 0.000 1.139 161 T CB 1.403 70.174 68.868 -0.162 0.000 0.994 161 T HN 0.215 nan 8.240 nan 0.000 0.547 162 S N 3.004 118.616 115.700 -0.147 0.000 2.400 162 S HA -0.148 4.313 4.470 -0.015 0.000 0.232 162 S C 1.850 176.360 174.600 -0.150 0.000 1.025 162 S CA 1.075 59.197 58.200 -0.130 0.000 0.993 162 S CB -0.896 62.240 63.200 -0.107 0.000 0.808 162 S HN 0.742 nan 8.310 nan 0.000 0.478 163 I N 1.418 121.885 120.570 -0.172 0.000 2.076 163 I HA -0.159 4.002 4.170 -0.015 0.000 0.237 163 I C 2.549 178.506 176.117 -0.268 0.000 1.059 163 I CA 1.333 62.520 61.300 -0.188 0.000 1.317 163 I CB -0.656 37.236 38.000 -0.179 0.000 1.037 163 I HN 0.182 nan 8.210 nan 0.000 0.398 164 V N 0.801 120.496 119.914 -0.365 0.000 2.358 164 V HA -0.240 3.871 4.120 -0.015 0.000 0.246 164 V C 2.464 178.111 176.094 -0.744 0.000 1.047 164 V CA 1.708 63.618 62.300 -0.651 0.000 1.035 164 V CB -0.737 30.635 31.823 -0.751 0.000 0.658 164 V HN 0.365 nan 8.190 nan 0.000 0.452 165 K N -0.102 120.060 120.400 -0.397 0.000 2.026 165 K HA -0.151 4.160 4.320 -0.015 0.000 0.208 165 K C 2.461 179.033 176.600 -0.047 0.000 1.048 165 K CA 1.700 57.924 56.287 -0.105 0.000 0.929 165 K CB -0.459 32.027 32.500 -0.023 0.000 0.713 165 K HN 0.349 nan 8.250 nan 0.000 0.439 166 S N 0.935 116.570 115.700 -0.109 0.000 2.370 166 S HA -0.166 4.295 4.470 -0.015 0.000 0.226 166 S C 2.133 176.691 174.600 -0.070 0.000 1.033 166 S CA 1.316 59.473 58.200 -0.071 0.000 1.011 166 S CB -0.251 62.897 63.200 -0.087 0.000 0.852 166 S HN 0.458 nan 8.310 nan 0.000 0.457 167 A N 0.959 123.682 122.820 -0.162 0.000 1.908 167 A HA -0.159 4.152 4.320 -0.015 0.000 0.218 167 A C 1.894 179.476 177.584 -0.004 0.000 1.181 167 A CA 1.529 53.478 52.037 -0.148 0.000 0.627 167 A CB -0.861 17.967 19.000 -0.288 0.000 0.818 167 A HN 0.657 nan 8.150 nan 0.000 0.445 168 W N 0.041 121.306 121.300 -0.058 0.000 2.379 168 W HA -0.047 4.604 4.660 -0.014 0.000 0.307 168 W C 2.262 178.755 176.519 -0.044 0.000 1.200 168 W CA 0.958 58.271 57.345 -0.053 0.000 1.297 168 W CB -1.122 28.306 29.460 -0.052 0.000 1.140 168 W HN 0.500 nan 8.180 nan 0.000 0.507 169 E N 0.045 120.363 120.200 0.198 0.000 2.209 169 E HA -0.200 4.141 4.350 -0.015 0.000 0.196 169 E C 1.763 178.398 176.600 0.058 0.000 0.993 169 E CA 1.216 57.674 56.400 0.098 0.000 0.819 169 E CB -0.157 29.579 29.700 0.060 0.000 0.745 169 E HN 0.398 nan 8.360 nan 0.000 0.477 170 R N -0.914 119.616 120.500 0.050 0.000 2.427 170 R HA 0.219 4.550 4.340 -0.015 0.000 0.262 170 R C 1.117 177.433 176.300 0.027 0.000 0.943 170 R CA 0.604 56.718 56.100 0.023 0.000 1.081 170 R CB 0.317 30.619 30.300 0.002 0.000 1.166 170 R HN 0.072 nan 8.270 nan 0.000 0.534 171 G N 0.798 109.630 108.800 0.053 0.000 2.176 171 G HA2 -0.379 3.572 3.960 -0.015 0.000 0.253 171 G HA3 -0.379 3.572 3.960 -0.015 0.000 0.253 171 G C -0.047 174.882 174.900 0.048 0.000 0.979 171 G CA 0.294 45.420 45.100 0.044 0.000 0.641 171 G HN 0.529 nan 8.290 nan 0.000 0.530 172 Q N 0.616 120.447 119.800 0.051 0.000 2.330 172 Q HA 0.345 4.676 4.340 -0.015 0.000 0.279 172 Q C 0.633 176.679 176.000 0.076 0.000 1.024 172 Q CA 0.152 55.972 55.803 0.028 0.000 0.900 172 Q CB 0.326 29.052 28.738 -0.018 0.000 1.221 172 Q HN 0.397 nan 8.270 nan 0.000 0.396 173 K N 3.876 124.291 120.400 0.026 0.000 2.349 173 K HA 0.296 4.607 4.320 -0.015 0.000 0.288 173 K C -1.482 175.118 176.600 -0.001 0.000 1.058 173 K CA -0.324 55.977 56.287 0.024 0.000 0.953 173 K CB 0.325 32.812 32.500 -0.020 0.000 0.997 173 K HN 0.451 nan 8.250 nan 0.000 0.477 174 L N 3.193 124.472 121.223 0.094 0.000 2.565 174 L HA 0.343 4.675 4.340 -0.015 0.000 0.261 174 L C -1.636 175.340 176.870 0.177 0.000 0.932 174 L CA -0.062 54.806 54.840 0.046 0.000 0.878 174 L CB 2.076 44.126 42.059 -0.016 0.000 1.333 174 L HN 0.659 nan 8.230 nan 0.000 0.409 175 S N 5.123 120.817 115.700 -0.010 0.000 2.519 175 S HA 0.818 5.279 4.470 -0.015 0.000 0.309 175 S C -0.792 173.805 174.600 -0.005 0.000 1.100 175 S CA -0.818 57.395 58.200 0.022 0.000 1.059 175 S CB 1.097 64.297 63.200 0.001 0.000 1.008 175 S HN 0.667 nan 8.310 nan 0.000 0.478 176 L N 4.499 125.712 121.223 -0.016 0.000 2.334 176 L HA 0.607 4.938 4.340 -0.015 0.000 0.277 176 L C 0.235 176.984 176.870 -0.201 0.000 1.075 176 L CA -0.733 54.099 54.840 -0.013 0.000 0.804 176 L CB 0.635 42.741 42.059 0.078 0.000 1.174 176 L HN 0.709 nan 8.230 nan 0.000 0.438 177 H N 1.188 120.252 119.070 -0.009 0.000 2.768 177 H HA 0.511 5.058 4.556 -0.015 0.000 0.371 177 H C -0.492 174.736 175.328 -0.166 0.000 1.151 177 H CA -0.814 55.204 56.048 -0.051 0.000 1.165 177 H CB 2.618 32.291 29.762 -0.148 0.000 1.722 177 H HN 0.764 nan 8.280 nan 0.000 0.543 178 G N 1.707 110.580 108.800 0.122 0.000 2.675 178 G HA2 0.375 4.326 3.960 -0.015 0.000 0.297 178 G HA3 0.375 4.326 3.960 -0.015 0.000 0.297 178 G C -1.575 173.544 174.900 0.366 0.000 1.399 178 G CA -0.394 44.771 45.100 0.109 0.000 0.981 178 G HN 0.298 nan 8.290 nan 0.000 0.519 179 W N 1.356 122.684 121.300 0.045 0.000 2.719 179 W HA 0.716 5.368 4.660 -0.012 0.000 0.352 179 W C -0.666 175.904 176.519 0.086 0.000 1.085 179 W CA -1.371 56.018 57.345 0.073 0.000 1.187 179 W CB 2.118 31.621 29.460 0.071 0.000 1.417 179 W HN 0.293 nan 8.180 nan 0.000 0.557 180 V N 2.288 122.415 119.914 0.356 0.000 2.577 180 V HA 0.183 4.294 4.120 -0.015 0.000 0.303 180 V C -1.312 174.983 176.094 0.336 0.000 1.042 180 V CA -1.143 61.333 62.300 0.293 0.000 0.872 180 V CB 1.665 33.599 31.823 0.185 0.000 0.998 180 V HN 0.322 nan 8.190 nan 0.000 0.423 181 Y N 4.021 124.473 120.300 0.253 0.000 2.365 181 Y HA 0.344 4.885 4.550 -0.015 0.000 0.340 181 Y C 0.360 176.378 175.900 0.196 0.000 1.016 181 Y CA -0.704 57.532 58.100 0.228 0.000 1.196 181 Y CB 0.906 39.516 38.460 0.251 0.000 1.167 181 Y HN 0.719 nan 8.280 nan 0.000 0.509 182 D N 6.237 126.464 120.400 -0.289 0.000 2.365 182 D HA 0.071 4.702 4.640 -0.015 0.000 0.237 182 D C 1.173 177.071 176.300 -0.671 0.000 1.190 182 D CA 0.037 53.850 54.000 -0.310 0.000 0.867 182 D CB 1.266 41.990 40.800 -0.128 0.000 1.050 182 D HN 0.646 nan 8.370 nan 0.000 0.491 183 V N 2.278 121.930 119.914 -0.435 0.000 2.626 183 V HA -0.149 3.962 4.120 -0.015 0.000 0.252 183 V C 1.428 177.379 176.094 -0.239 0.000 1.067 183 V CA 1.056 63.148 62.300 -0.347 0.000 1.081 183 V CB -0.473 31.347 31.823 -0.005 0.000 0.686 183 V HN 0.494 nan 8.190 nan 0.000 0.468 184 N N 1.826 120.414 118.700 -0.186 0.000 2.446 184 N HA -0.053 4.678 4.740 -0.015 0.000 0.179 184 N C 0.698 176.105 175.510 -0.172 0.000 1.054 184 N CA 1.476 54.450 53.050 -0.127 0.000 0.905 184 N CB 0.019 38.465 38.487 -0.068 0.000 0.973 184 N HN 0.903 nan 8.380 nan 0.000 0.448 185 D N -1.725 118.514 120.400 -0.268 0.000 2.556 185 D HA 0.154 4.786 4.640 -0.015 0.000 0.237 185 D C 0.779 176.568 176.300 -0.851 0.000 1.296 185 D CA -0.348 53.401 54.000 -0.419 0.000 0.807 185 D CB -0.173 40.496 40.800 -0.219 0.000 1.084 185 D HN 0.029 nan 8.370 nan 0.000 0.510 186 G N 0.299 108.726 108.800 -0.621 0.000 2.305 186 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.287 186 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.287 186 G C -0.317 174.386 174.900 -0.328 0.000 1.036 186 G CA 0.231 45.059 45.100 -0.454 0.000 0.887 186 G HN 0.428 nan 8.290 nan 0.000 0.505 187 F N -1.217 118.689 119.950 -0.074 0.000 2.532 187 F HA 0.617 5.135 4.527 -0.015 0.000 0.321 187 F C 0.892 176.754 175.800 0.103 0.000 1.089 187 F CA -1.444 56.579 58.000 0.037 0.000 0.926 187 F CB 1.504 40.493 39.000 -0.018 0.000 1.168 187 F HN -0.091 nan 8.300 nan 0.000 0.459 188 L N 2.620 124.053 121.223 0.351 0.000 2.418 188 L HA 0.550 4.881 4.340 -0.015 0.000 0.265 188 L C -0.702 176.209 176.870 0.069 0.000 1.143 188 L CA -0.709 54.255 54.840 0.207 0.000 0.809 188 L CB 1.381 43.447 42.059 0.012 0.000 1.124 188 L HN 0.313 nan 8.230 nan 0.000 0.456 189 V N 1.032 120.972 119.914 0.043 0.000 2.569 189 V HA 0.161 4.272 4.120 -0.015 0.000 0.301 189 V C -0.594 175.484 176.094 -0.027 0.000 1.044 189 V CA -0.843 61.451 62.300 -0.009 0.000 0.874 189 V CB 1.877 33.726 31.823 0.043 0.000 1.002 189 V HN 0.663 nan 8.190 nan 0.000 0.424 190 D N 3.484 123.816 120.400 -0.112 0.000 2.389 190 D HA 0.168 4.799 4.640 -0.015 0.000 0.247 190 D C 0.678 177.044 176.300 0.109 0.000 1.128 190 D CA 0.165 54.170 54.000 0.009 0.000 0.884 190 D CB 1.290 42.090 40.800 -0.000 0.000 1.194 190 D HN 0.438 nan 8.370 nan 0.000 0.441 191 Q N 2.470 122.390 119.800 0.201 0.000 2.220 191 Q HA 0.218 4.549 4.340 -0.015 0.000 0.205 191 Q C 1.163 177.236 176.000 0.121 0.000 0.865 191 Q CA 0.411 56.300 55.803 0.143 0.000 0.960 191 Q CB 0.720 29.551 28.738 0.156 0.000 1.097 191 Q HN 0.829 nan 8.270 nan 0.000 0.493 192 G N 0.809 109.692 108.800 0.139 0.000 2.155 192 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.257 192 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.257 192 G C 0.031 174.999 174.900 0.113 0.000 0.983 192 G CA 0.549 45.713 45.100 0.107 0.000 0.676 192 G HN 0.324 nan 8.290 nan 0.000 0.528 193 V N 1.467 121.472 119.914 0.151 0.000 2.398 193 V HA 0.870 4.981 4.120 -0.015 0.000 0.286 193 V C -0.045 176.142 176.094 0.155 0.000 1.026 193 V CA -0.488 61.901 62.300 0.149 0.000 0.868 193 V CB 1.509 33.430 31.823 0.163 0.000 0.982 193 V HN 0.452 nan 8.190 nan 0.000 0.443 194 M N 6.456 126.118 119.600 0.104 0.000 2.342 194 M HA 0.597 5.068 4.480 -0.015 0.000 0.276 194 M C -1.647 174.656 176.300 0.005 0.000 1.054 194 M CA -0.166 55.149 55.300 0.025 0.000 0.930 194 M CB 1.472 34.112 32.600 0.067 0.000 1.929 194 M HN 0.789 nan 8.290 nan 0.000 0.492 195 A N 2.725 125.531 122.820 -0.024 0.000 2.398 195 A HA 0.799 5.110 4.320 -0.015 0.000 0.301 195 A C 0.220 177.772 177.584 -0.053 0.000 1.041 195 A CA -0.091 51.932 52.037 -0.023 0.000 0.711 195 A CB 1.062 20.123 19.000 0.103 0.000 1.240 195 A HN 0.884 nan 8.150 nan 0.000 0.420 196 T N -1.850 112.558 114.554 -0.244 0.000 3.145 196 T HA 0.513 4.854 4.350 -0.015 0.000 0.281 196 T C 0.385 174.501 174.700 -0.973 0.000 1.003 196 T CA 0.518 62.431 62.100 -0.313 0.000 0.901 196 T CB -0.816 67.948 68.868 -0.173 0.000 1.112 196 T HN 1.835 nan 8.240 nan 0.000 0.535 197 S N -0.696 114.121 115.700 -1.471 0.000 2.655 197 S HA 0.521 4.982 4.470 -0.015 0.000 0.266 197 S C 0.184 173.984 174.600 -1.333 0.000 1.149 197 S CA -1.046 56.102 58.200 -1.753 0.000 0.818 197 S CB 1.598 64.351 63.200 -0.745 0.000 1.130 197 S HN -0.057 nan 8.310 nan 0.000 0.476 198 R N 0.418 120.540 120.500 -0.630 0.000 2.127 198 R HA 0.105 4.436 4.340 -0.015 0.000 0.217 198 R C 1.431 177.676 176.300 -0.092 0.000 1.074 198 R CA 1.556 57.574 56.100 -0.137 0.000 0.991 198 R CB -0.624 29.721 30.300 0.075 0.000 0.895 198 R HN 0.810 nan 8.270 nan 0.000 0.450 199 E N -0.726 119.393 120.200 -0.135 0.000 2.106 199 E HA -0.118 4.223 4.350 -0.015 0.000 0.192 199 E C 1.828 178.388 176.600 -0.067 0.000 0.984 199 E CA 2.011 58.368 56.400 -0.072 0.000 0.806 199 E CB -0.189 29.466 29.700 -0.075 0.000 0.750 199 E HN 0.433 nan 8.360 nan 0.000 0.458 200 T N -0.764 113.704 114.554 -0.143 0.000 2.985 200 T HA -0.019 4.322 4.350 -0.015 0.000 0.266 200 T C 1.841 176.523 174.700 -0.030 0.000 1.076 200 T CA 0.359 62.398 62.100 -0.100 0.000 1.135 200 T CB -0.204 68.569 68.868 -0.158 0.000 0.890 200 T HN 0.039 nan 8.240 nan 0.000 0.480 201 L N 1.674 122.880 121.223 -0.027 0.000 2.012 201 L HA 0.001 4.333 4.340 -0.015 0.000 0.210 201 L C 2.613 179.617 176.870 0.224 0.000 1.073 201 L CA 2.078 56.996 54.840 0.129 0.000 0.748 201 L CB -0.807 41.362 42.059 0.183 0.000 0.891 201 L HN 0.223 nan 8.230 nan 0.000 0.431 202 E N -0.217 120.098 120.200 0.192 0.000 2.077 202 E HA -0.198 4.143 4.350 -0.015 0.000 0.193 202 E C 2.093 178.791 176.600 0.164 0.000 0.989 202 E CA 1.794 58.338 56.400 0.241 0.000 0.800 202 E CB -0.344 29.461 29.700 0.175 0.000 0.746 202 E HN 0.605 nan 8.360 nan 0.000 0.452 203 I N 0.344 120.970 120.570 0.092 0.000 2.142 203 I HA -0.296 3.865 4.170 -0.015 0.000 0.240 203 I C 2.384 178.534 176.117 0.054 0.000 1.078 203 I CA 1.625 62.957 61.300 0.053 0.000 1.343 203 I CB -0.375 37.638 38.000 0.022 0.000 1.046 203 I HN 0.191 nan 8.210 nan 0.000 0.405 204 S N -0.254 115.491 115.700 0.075 0.000 2.414 204 S HA -0.196 4.265 4.470 -0.015 0.000 0.227 204 S C 2.048 176.700 174.600 0.087 0.000 1.022 204 S CA 0.433 58.674 58.200 0.070 0.000 0.958 204 S CB -0.853 62.393 63.200 0.077 0.000 0.797 204 S HN 0.501 nan 8.310 nan 0.000 0.493 205 Y N 3.457 123.764 120.300 0.012 0.000 2.070 205 Y HA -0.107 4.435 4.550 -0.013 0.000 0.280 205 Y C 2.538 178.384 175.900 -0.091 0.000 1.148 205 Y CA 1.806 59.872 58.100 -0.055 0.000 1.125 205 Y CB -0.394 37.964 38.460 -0.171 0.000 0.975 205 Y HN 0.049 nan 8.280 nan 0.000 0.492 206 R N 0.383 120.762 120.500 -0.202 0.000 2.120 206 R HA -0.179 4.152 4.340 -0.015 0.000 0.234 206 R C 1.983 178.157 176.300 -0.210 0.000 1.123 206 R CA 1.485 57.418 56.100 -0.278 0.000 0.975 206 R CB -1.206 29.061 30.300 -0.054 0.000 0.866 206 R HN 0.472 nan 8.270 nan 0.000 0.446 207 N N 0.622 119.250 118.700 -0.121 0.000 2.216 207 N HA -0.068 4.664 4.740 -0.015 0.000 0.183 207 N C 1.580 177.031 175.510 -0.099 0.000 1.017 207 N CA 1.219 54.220 53.050 -0.081 0.000 0.861 207 N CB -0.008 38.459 38.487 -0.034 0.000 0.986 207 N HN 0.191 nan 8.380 nan 0.000 0.428 208 A N 0.734 123.479 122.820 -0.124 0.000 1.877 208 A HA -0.071 4.240 4.320 -0.015 0.000 0.216 208 A C 1.981 179.462 177.584 -0.172 0.000 1.186 208 A CA 1.032 52.999 52.037 -0.116 0.000 0.620 208 A CB -0.623 18.329 19.000 -0.081 0.000 0.822 208 A HN 0.289 nan 8.150 nan 0.000 0.443 209 I N 0.120 120.509 120.570 -0.302 0.000 2.226 209 I HA -0.222 3.939 4.170 -0.015 0.000 0.245 209 I C 2.949 178.977 176.117 -0.147 0.000 1.100 209 I CA 1.362 62.501 61.300 -0.268 0.000 1.374 209 I CB -1.721 36.049 38.000 -0.383 0.000 1.057 209 I HN 0.361 nan 8.210 nan 0.000 0.413 210 A N 1.035 123.774 122.820 -0.135 0.000 1.883 210 A HA -0.242 4.069 4.320 -0.015 0.000 0.217 210 A C 2.514 180.066 177.584 -0.053 0.000 1.186 210 A CA 1.804 53.797 52.037 -0.074 0.000 0.624 210 A CB -0.611 18.351 19.000 -0.065 0.000 0.822 210 A HN 0.316 nan 8.150 nan 0.000 0.444 211 R N -1.175 119.290 120.500 -0.058 0.000 2.070 211 R HA -0.074 4.257 4.340 -0.015 0.000 0.233 211 R C 1.974 178.248 176.300 -0.043 0.000 1.137 211 R CA 1.387 57.462 56.100 -0.042 0.000 0.945 211 R CB -0.568 29.710 30.300 -0.037 0.000 0.845 211 R HN 0.387 nan 8.270 nan 0.000 0.430 212 L N 0.564 121.751 121.223 -0.061 0.000 2.081 212 L HA -0.200 4.131 4.340 -0.015 0.000 0.212 212 L C 2.133 178.974 176.870 -0.049 0.000 1.080 212 L CA 1.756 56.557 54.840 -0.065 0.000 0.754 212 L CB -0.738 41.258 42.059 -0.104 0.000 0.893 212 L HN 0.128 nan 8.230 nan 0.000 0.433 213 S N -1.173 114.505 115.700 -0.036 0.000 2.395 213 S HA 0.053 4.514 4.470 -0.015 0.000 0.225 213 S C 1.903 176.504 174.600 0.003 0.000 1.027 213 S CA 1.021 59.222 58.200 0.002 0.000 0.965 213 S CB 0.028 63.248 63.200 0.033 0.000 0.812 213 S HN 0.378 nan 8.310 nan 0.000 0.482 214 I N 0.232 120.798 120.570 -0.006 0.000 3.172 214 I HA 0.128 4.289 4.170 -0.015 0.000 0.278 214 I C -0.268 175.843 176.117 -0.010 0.000 1.174 214 I CA 0.005 61.304 61.300 -0.002 0.000 1.445 214 I CB 0.083 38.081 38.000 -0.002 0.000 1.175 214 I HN 0.130 nan 8.210 nan 0.000 0.447 215 L N 1.320 122.534 121.223 -0.016 0.000 2.453 215 L HA 0.125 4.456 4.340 -0.015 0.000 0.261 215 L C 0.710 177.568 176.870 -0.019 0.000 1.179 215 L CA 0.337 55.167 54.840 -0.016 0.000 0.813 215 L CB -0.203 41.846 42.059 -0.017 0.000 1.110 215 L HN 0.099 nan 8.230 nan 0.000 0.466 216 D N 0.000 120.390 120.400 -0.017 0.000 6.856 216 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 216 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 216 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683