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 2v24_1_A DATA FIRST_RESID 33 DATA SEQUENCE RPARLDQLLD MPAAGLAVQL RHAWNPEDRS LNVFVKDDDR LTFHRHPVAQ DATA SEQUENCE STDGIRGKVG HARGLHAWQI NWPARQRGTH AVVGVATARA PLHSVGYTAL DATA SEQUENCE VGSDAESWGW DLGRSRLYHD XXXXPGVAYP AFLGPDEAFA LPDSLLVVLD DATA SEQUENCE MDEGTLSFIV DGQYLGVAFR GLKGKKLYPV VSAVWGHCEV TMRYINGLDP DATA SEQUENCE E 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.133 176.300 -0.279 0.000 0.893 33 R CA 0.000 56.042 56.100 -0.096 0.000 0.921 33 R CB 0.000 30.312 30.300 0.020 0.000 0.687 34 P HA 0.129 nan 4.420 nan 0.000 0.267 34 P C 0.343 177.496 177.300 -0.246 0.000 1.328 34 P CA 0.319 63.145 63.100 -0.458 0.000 0.990 34 P CB 1.243 32.604 31.700 -0.564 0.000 1.168 35 A N 5.154 127.864 122.820 -0.183 0.000 1.864 35 A HA 0.014 4.336 4.320 0.003 0.000 0.213 35 A C 1.612 179.127 177.584 -0.116 0.000 1.266 35 A CA 0.636 52.596 52.037 -0.128 0.000 0.612 35 A CB -0.138 18.800 19.000 -0.103 0.000 0.940 35 A HN 0.348 nan 8.150 nan 0.000 0.463 36 R N -0.587 119.842 120.500 -0.118 0.000 2.552 36 R HA 0.370 4.711 4.340 0.003 0.000 0.314 36 R C 1.014 177.239 176.300 -0.125 0.000 1.041 36 R CA -0.183 55.851 56.100 -0.110 0.000 1.076 36 R CB 0.030 30.269 30.300 -0.101 0.000 1.290 36 R HN 0.387 nan 8.270 nan 0.000 0.563 37 L N 0.795 121.930 121.223 -0.148 0.000 2.072 37 L HA -0.057 4.285 4.340 0.003 0.000 0.205 37 L C 1.051 177.845 176.870 -0.127 0.000 1.079 37 L CA 1.921 56.669 54.840 -0.154 0.000 0.752 37 L CB -0.165 41.774 42.059 -0.201 0.000 0.906 37 L HN 0.118 nan 8.230 nan 0.000 0.436 38 D N -0.802 119.525 120.400 -0.122 0.000 2.149 38 D HA -0.262 4.379 4.640 0.003 0.000 0.198 38 D C 2.047 178.301 176.300 -0.076 0.000 0.990 38 D CA 1.267 55.212 54.000 -0.092 0.000 0.839 38 D CB -0.058 40.691 40.800 -0.085 0.000 0.948 38 D HN 0.514 nan 8.370 nan 0.000 0.460 39 Q N 0.066 119.818 119.800 -0.080 0.000 2.050 39 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 39 Q C 2.380 178.335 176.000 -0.074 0.000 0.980 39 Q CA 0.752 56.513 55.803 -0.069 0.000 0.840 39 Q CB -0.215 28.482 28.738 -0.069 0.000 0.898 39 Q HN 0.292 nan 8.270 nan 0.000 0.424 40 L N 0.381 121.548 121.223 -0.093 0.000 2.042 40 L HA -0.176 4.166 4.340 0.003 0.000 0.210 40 L C 2.054 178.869 176.870 -0.093 0.000 1.076 40 L CA 1.125 55.902 54.840 -0.105 0.000 0.749 40 L CB -0.037 41.939 42.059 -0.138 0.000 0.893 40 L HN 0.296 nan 8.230 nan 0.000 0.432 41 L N -1.099 120.074 121.223 -0.083 0.000 2.418 41 L HA -0.070 4.271 4.340 0.003 0.000 0.218 41 L C 1.645 178.487 176.870 -0.047 0.000 1.125 41 L CA 0.201 55.002 54.840 -0.065 0.000 0.835 41 L CB -0.452 41.573 42.059 -0.057 0.000 0.953 41 L HN 0.205 nan 8.230 nan 0.000 0.454 42 D N -0.115 120.257 120.400 -0.047 0.000 2.234 42 D HA 0.018 4.659 4.640 0.003 0.000 0.205 42 D C 1.074 177.356 176.300 -0.030 0.000 0.962 42 D CA 0.547 54.526 54.000 -0.034 0.000 0.855 42 D CB 0.083 40.862 40.800 -0.035 0.000 0.951 42 D HN 0.155 nan 8.370 nan 0.000 0.500 43 M N 2.062 121.640 119.600 -0.036 0.000 2.250 43 M HA 0.075 4.557 4.480 0.003 0.000 0.337 43 M C -2.010 174.278 176.300 -0.021 0.000 1.161 43 M CA -0.983 54.300 55.300 -0.028 0.000 1.088 43 M CB 0.193 32.772 32.600 -0.035 0.000 1.639 43 M HN -0.164 nan 8.290 nan 0.000 0.447 44 P HA 0.072 nan 4.420 nan 0.000 0.265 44 P C -0.841 176.457 177.300 -0.004 0.000 1.193 44 P CA -0.116 62.983 63.100 -0.003 0.000 0.765 44 P CB 0.213 31.916 31.700 0.006 0.000 0.823 45 A N 3.404 126.222 122.820 -0.003 0.000 2.483 45 A HA 0.419 4.741 4.320 0.003 0.000 0.238 45 A C 0.780 178.375 177.584 0.018 0.000 1.070 45 A CA 0.039 52.072 52.037 -0.006 0.000 0.770 45 A CB -0.317 18.683 19.000 0.000 0.000 1.008 45 A HN 0.688 nan 8.150 nan 0.000 0.497 46 A N 1.575 124.412 122.820 0.029 0.000 2.498 46 A HA 0.508 4.829 4.320 0.003 0.000 0.239 46 A C 1.023 178.657 177.584 0.084 0.000 1.068 46 A CA 0.328 52.414 52.037 0.082 0.000 0.766 46 A CB -0.371 18.728 19.000 0.164 0.000 1.003 46 A HN 1.699 nan 8.150 nan 0.000 0.497 47 G N -0.359 108.489 108.800 0.081 0.000 2.535 47 G HA2 0.384 4.345 3.960 0.003 0.000 0.282 47 G HA3 0.384 4.345 3.960 0.003 0.000 0.282 47 G C 0.812 175.760 174.900 0.080 0.000 1.350 47 G CA -0.110 45.032 45.100 0.069 0.000 1.039 47 G HN 0.865 nan 8.290 nan 0.000 0.509 48 L N 0.318 121.579 121.223 0.065 0.000 2.083 48 L HA 0.009 4.350 4.340 0.003 0.000 0.209 48 L C 2.963 179.872 176.870 0.064 0.000 1.083 48 L CA 2.526 57.404 54.840 0.064 0.000 0.752 48 L CB -0.815 41.274 42.059 0.051 0.000 0.899 48 L HN 0.546 nan 8.230 nan 0.000 0.433 49 A N -1.454 121.401 122.820 0.060 0.000 1.898 49 A HA -0.125 4.197 4.320 0.003 0.000 0.216 49 A C 2.256 179.880 177.584 0.066 0.000 1.181 49 A CA 1.893 53.960 52.037 0.051 0.000 0.620 49 A CB -0.925 18.101 19.000 0.043 0.000 0.819 49 A HN 0.274 nan 8.150 nan 0.000 0.442 50 V N -0.124 119.852 119.914 0.103 0.000 2.379 50 V HA -0.269 3.852 4.120 0.003 0.000 0.245 50 V C 2.586 178.803 176.094 0.205 0.000 1.044 50 V CA 2.027 64.427 62.300 0.167 0.000 1.036 50 V CB -0.871 31.079 31.823 0.212 0.000 0.664 50 V HN 0.620 nan 8.190 nan 0.000 0.453 51 Q N -0.351 119.554 119.800 0.174 0.000 2.096 51 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 51 Q C 2.273 178.326 176.000 0.088 0.000 0.982 51 Q CA 1.662 57.560 55.803 0.159 0.000 0.850 51 Q CB -0.243 28.565 28.738 0.117 0.000 0.901 51 Q HN 0.538 nan 8.270 nan 0.000 0.422 52 L N -0.169 121.089 121.223 0.058 0.000 2.156 52 L HA -0.116 4.225 4.340 0.003 0.000 0.208 52 L C 2.449 179.306 176.870 -0.022 0.000 1.095 52 L CA 0.779 55.632 54.840 0.021 0.000 0.770 52 L CB -0.217 41.858 42.059 0.026 0.000 0.914 52 L HN 0.131 nan 8.230 nan 0.000 0.439 53 R N -1.027 119.446 120.500 -0.044 0.000 2.148 53 R HA -0.082 4.260 4.340 0.003 0.000 0.227 53 R C 1.616 177.727 176.300 -0.314 0.000 1.103 53 R CA 0.776 56.778 56.100 -0.163 0.000 0.983 53 R CB -0.098 30.085 30.300 -0.196 0.000 0.874 53 R HN 0.477 nan 8.270 nan 0.000 0.451 54 H N -0.721 118.222 119.070 -0.212 0.000 2.551 54 H HA 0.258 4.816 4.556 0.003 0.000 0.271 54 H C 0.568 175.719 175.328 -0.294 0.000 0.984 54 H CA 0.074 55.928 56.048 -0.323 0.000 1.164 54 H CB 0.449 29.904 29.762 -0.512 0.000 1.437 54 H HN 0.140 nan 8.280 nan 0.000 0.550 55 A N 0.246 122.984 122.820 -0.136 0.000 2.267 55 A HA 0.184 4.506 4.320 0.003 0.000 0.271 55 A C -0.429 177.057 177.584 -0.163 0.000 1.131 55 A CA -0.573 51.339 52.037 -0.207 0.000 0.818 55 A CB -0.044 18.907 19.000 -0.080 0.000 1.118 55 A HN 0.366 nan 8.150 nan 0.000 0.501 56 W N 0.301 121.614 121.300 0.021 0.000 2.391 56 W HA 0.058 4.720 4.660 0.002 0.000 0.339 56 W C 0.734 177.245 176.519 -0.014 0.000 1.252 56 W CA 0.055 57.407 57.345 0.012 0.000 1.304 56 W CB 0.227 29.734 29.460 0.079 0.000 1.179 56 W HN 0.635 nan 8.180 nan 0.000 0.567 57 N N 5.343 124.177 118.700 0.225 0.000 2.437 57 N HA 0.162 4.903 4.740 0.003 0.000 0.243 57 N C -1.345 174.205 175.510 0.067 0.000 1.041 57 N CA -2.211 50.893 53.050 0.090 0.000 0.940 57 N CB 1.033 39.533 38.487 0.022 0.000 1.133 57 N HN 0.100 nan 8.380 nan 0.000 0.506 58 P HA -0.040 nan 4.420 nan 0.000 0.234 58 P C -0.211 177.097 177.300 0.013 0.000 1.167 58 P CA 1.036 64.168 63.100 0.053 0.000 0.763 58 P CB 0.417 32.157 31.700 0.066 0.000 0.835 59 E N -0.900 119.297 120.200 -0.006 0.000 2.603 59 E HA 0.078 4.430 4.350 0.003 0.000 0.211 59 E C -0.148 176.422 176.600 -0.050 0.000 0.995 59 E CA -0.030 56.354 56.400 -0.026 0.000 0.990 59 E CB 0.269 29.955 29.700 -0.023 0.000 1.036 59 E HN -0.027 nan 8.360 nan 0.000 0.475 60 D N 1.397 121.759 120.400 -0.063 0.000 2.513 60 D HA 0.143 4.784 4.640 0.003 0.000 0.295 60 D C -0.936 175.294 176.300 -0.116 0.000 1.202 60 D CA -0.256 53.684 54.000 -0.100 0.000 0.849 60 D CB 0.075 40.794 40.800 -0.135 0.000 1.116 60 D HN 0.111 nan 8.370 nan 0.000 0.502 61 R N -0.940 119.490 120.500 -0.117 0.000 2.734 61 R HA 0.585 4.927 4.340 0.003 0.000 0.271 61 R C -0.660 175.563 176.300 -0.128 0.000 1.021 61 R CA -0.942 55.061 56.100 -0.162 0.000 0.893 61 R CB 0.667 30.857 30.300 -0.184 0.000 1.244 61 R HN -0.035 nan 8.270 nan 0.000 0.464 62 S N 0.485 116.099 115.700 -0.143 0.000 2.560 62 S HA 0.070 4.542 4.470 0.003 0.000 0.284 62 S C 1.184 175.725 174.600 -0.098 0.000 1.327 62 S CA -0.617 57.528 58.200 -0.092 0.000 1.055 62 S CB 0.225 63.397 63.200 -0.047 0.000 0.868 62 S HN 0.592 nan 8.310 nan 0.000 0.506 63 L N 3.813 124.962 121.223 -0.123 0.000 2.450 63 L HA -0.059 4.283 4.340 0.003 0.000 0.224 63 L C 1.411 178.263 176.870 -0.029 0.000 1.149 63 L CA 0.642 55.429 54.840 -0.088 0.000 0.816 63 L CB -0.400 41.583 42.059 -0.127 0.000 0.932 63 L HN 0.633 nan 8.230 nan 0.000 0.449 64 N N -0.588 118.097 118.700 -0.025 0.000 2.230 64 N HA 0.080 4.822 4.740 0.003 0.000 0.202 64 N C 0.037 175.592 175.510 0.075 0.000 1.119 64 N CA 0.235 53.318 53.050 0.055 0.000 0.851 64 N CB 1.060 39.579 38.487 0.054 0.000 0.990 64 N HN 0.179 nan 8.380 nan 0.000 0.497 65 V N -1.405 118.512 119.914 0.005 0.000 3.046 65 V HA 0.875 4.997 4.120 0.003 0.000 0.316 65 V C -0.956 175.165 176.094 0.046 0.000 1.104 65 V CA -0.984 61.286 62.300 -0.049 0.000 1.006 65 V CB 1.784 33.462 31.823 -0.242 0.000 1.058 65 V HN 0.018 nan 8.190 nan 0.000 0.440 66 F N 0.455 120.460 119.950 0.092 0.000 2.601 66 F HA 0.874 5.403 4.527 0.003 0.000 0.309 66 F C -0.807 175.063 175.800 0.117 0.000 1.089 66 F CA -1.471 56.564 58.000 0.058 0.000 0.940 66 F CB 1.165 40.181 39.000 0.027 0.000 1.273 66 F HN 0.435 nan 8.300 nan 0.000 0.450 67 V N 3.008 123.113 119.914 0.317 0.000 2.555 67 V HA 0.169 4.290 4.120 0.003 0.000 0.286 67 V C 0.353 176.683 176.094 0.393 0.000 1.044 67 V CA -0.780 61.700 62.300 0.299 0.000 1.026 67 V CB 0.753 32.719 31.823 0.239 0.000 0.981 67 V HN 0.723 nan 8.190 nan 0.000 0.480 68 K N 3.380 123.985 120.400 0.342 0.000 2.436 68 K HA 0.052 4.373 4.320 0.003 0.000 0.275 68 K C 0.534 177.233 176.600 0.165 0.000 0.999 68 K CA -0.376 56.096 56.287 0.307 0.000 0.980 68 K CB 0.477 33.109 32.500 0.221 0.000 0.919 68 K HN 0.572 nan 8.250 nan 0.000 0.484 69 D N 1.785 122.234 120.400 0.083 0.000 2.144 69 D HA -0.152 4.490 4.640 0.003 0.000 0.199 69 D C 0.947 177.269 176.300 0.036 0.000 0.984 69 D CA 1.478 55.494 54.000 0.026 0.000 0.834 69 D CB 0.041 40.821 40.800 -0.033 0.000 0.955 69 D HN 0.616 nan 8.370 nan 0.000 0.465 70 D N -0.885 119.542 120.400 0.045 0.000 2.395 70 D HA 0.023 4.664 4.640 0.003 0.000 0.213 70 D C -0.333 176.003 176.300 0.060 0.000 1.110 70 D CA -0.122 53.904 54.000 0.043 0.000 0.835 70 D CB 0.282 41.100 40.800 0.030 0.000 0.965 70 D HN -0.067 nan 8.370 nan 0.000 0.505 71 D N 0.318 120.769 120.400 0.085 0.000 2.328 71 D HA 0.195 4.836 4.640 0.003 0.000 0.243 71 D C 0.376 176.754 176.300 0.131 0.000 1.324 71 D CA -0.400 53.659 54.000 0.098 0.000 0.966 71 D CB 0.716 41.576 40.800 0.100 0.000 1.324 71 D HN -0.185 nan 8.370 nan 0.000 0.549 72 R N 1.912 122.483 120.500 0.117 0.000 2.323 72 R HA 0.186 4.528 4.340 0.003 0.000 0.198 72 R C 1.374 177.777 176.300 0.171 0.000 0.988 72 R CA 0.492 56.675 56.100 0.139 0.000 1.041 72 R CB 0.412 30.769 30.300 0.095 0.000 0.926 72 R HN 0.417 nan 8.270 nan 0.000 0.476 73 L N -0.482 120.839 121.223 0.162 0.000 2.585 73 L HA 0.113 4.455 4.340 0.003 0.000 0.226 73 L C 0.045 177.106 176.870 0.318 0.000 1.113 73 L CA 0.499 55.429 54.840 0.150 0.000 0.876 73 L CB 0.488 42.602 42.059 0.091 0.000 1.072 73 L HN -0.026 nan 8.230 nan 0.000 0.468 74 T N 0.708 115.471 114.554 0.349 0.000 2.841 74 T HA 0.407 4.758 4.350 0.003 0.000 0.285 74 T C -0.573 174.266 174.700 0.231 0.000 0.991 74 T CA -0.409 61.861 62.100 0.283 0.000 0.966 74 T CB 1.465 70.405 68.868 0.120 0.000 0.962 74 T HN 0.019 nan 8.240 nan 0.000 0.438 75 F N 1.556 121.470 119.950 -0.059 0.000 2.403 75 F HA 0.786 5.314 4.527 0.002 0.000 0.326 75 F C -0.189 175.431 175.800 -0.300 0.000 1.081 75 F CA -1.104 56.728 58.000 -0.279 0.000 1.041 75 F CB 0.762 39.408 39.000 -0.591 0.000 1.234 75 F HN 0.653 nan 8.300 nan 0.000 0.503 76 H N 1.660 120.467 119.070 -0.439 0.000 2.589 76 H HA 0.428 4.985 4.556 0.003 0.000 0.351 76 H C -0.957 174.087 175.328 -0.473 0.000 1.074 76 H CA -1.003 54.688 56.048 -0.595 0.000 1.203 76 H CB 1.190 30.472 29.762 -0.800 0.000 1.558 76 H HN 0.881 nan 8.280 nan 0.000 0.522 77 R N 3.309 123.577 120.500 -0.386 0.000 2.297 77 R HA 0.210 4.552 4.340 0.003 0.000 0.308 77 R C -1.271 174.969 176.300 -0.100 0.000 1.029 77 R CA -0.588 55.421 56.100 -0.152 0.000 0.929 77 R CB 0.366 30.601 30.300 -0.108 0.000 1.046 77 R HN 0.734 nan 8.270 nan 0.000 0.461 78 H N 5.579 124.632 119.070 -0.030 0.000 2.791 78 H HA 0.373 4.931 4.556 0.003 0.000 0.272 78 H C -2.271 173.062 175.328 0.009 0.000 1.188 78 H CA -1.819 54.297 56.048 0.113 0.000 1.436 78 H CB 1.011 31.015 29.762 0.404 0.000 1.467 78 H HN 0.512 nan 8.280 nan 0.000 0.500 79 P HA 0.197 nan 4.420 nan 0.000 0.276 79 P C -0.560 176.700 177.300 -0.066 0.000 1.252 79 P CA -0.400 62.608 63.100 -0.155 0.000 0.802 79 P CB 2.056 33.604 31.700 -0.253 0.000 1.035 80 V N -3.138 116.784 119.914 0.015 0.000 3.119 80 V HA 0.864 4.985 4.120 0.003 0.000 0.311 80 V C -0.063 176.068 176.094 0.062 0.000 1.259 80 V CA -1.506 60.817 62.300 0.037 0.000 1.067 80 V CB 0.637 32.490 31.823 0.049 0.000 1.123 80 V HN 0.684 nan 8.190 nan 0.000 0.463 81 A N 0.646 123.499 122.820 0.055 0.000 2.561 81 A HA 0.343 4.665 4.320 0.003 0.000 0.234 81 A C 0.622 178.212 177.584 0.010 0.000 1.055 81 A CA 0.473 52.543 52.037 0.055 0.000 0.756 81 A CB -0.588 18.431 19.000 0.031 0.000 0.986 81 A HN 1.306 nan 8.150 nan 0.000 0.505 82 Q N -0.334 119.435 119.800 -0.052 0.000 2.434 82 Q HA -0.174 4.168 4.340 0.003 0.000 0.366 82 Q C -0.014 175.808 176.000 -0.297 0.000 1.398 82 Q CA 1.337 56.873 55.803 -0.447 0.000 1.074 82 Q CB -1.962 26.568 28.738 -0.347 0.000 1.236 82 Q HN 1.381 nan 8.270 nan 0.000 0.329 83 S N -1.188 114.452 115.700 -0.100 0.000 2.540 83 S HA 0.740 5.212 4.470 0.003 0.000 0.275 83 S C -0.369 174.304 174.600 0.122 0.000 1.123 83 S CA -0.659 57.537 58.200 -0.007 0.000 0.907 83 S CB 2.662 65.964 63.200 0.170 0.000 1.081 83 S HN 0.111 nan 8.310 nan 0.000 0.476 84 T N 2.888 117.442 114.554 0.000 0.000 2.779 84 T HA 0.583 4.935 4.350 0.003 0.000 0.280 84 T C -1.476 173.248 174.700 0.039 0.000 0.987 84 T CA -0.590 61.555 62.100 0.076 0.000 0.966 84 T CB 0.890 69.781 68.868 0.037 0.000 0.933 84 T HN 0.657 nan 8.240 nan 0.000 0.442 85 D N 1.818 122.266 120.400 0.080 0.000 2.649 85 D HA 0.558 5.200 4.640 0.003 0.000 0.249 85 D C -0.097 176.167 176.300 -0.061 0.000 1.112 85 D CA -0.391 53.632 54.000 0.039 0.000 0.850 85 D CB 2.470 43.296 40.800 0.042 0.000 1.399 85 D HN 0.668 nan 8.370 nan 0.000 0.503 86 G N 0.425 109.148 108.800 -0.127 0.000 2.600 86 G HA2 0.750 4.711 3.960 0.003 0.000 0.303 86 G HA3 0.750 4.711 3.960 0.003 0.000 0.303 86 G C -1.190 173.470 174.900 -0.401 0.000 1.253 86 G CA -0.646 44.321 45.100 -0.222 0.000 0.974 86 G HN 0.472 nan 8.290 nan 0.000 0.483 87 I N -0.480 119.788 120.570 -0.503 0.000 2.692 87 I HA 0.536 4.707 4.170 0.003 0.000 0.293 87 I C -0.633 175.385 176.117 -0.164 0.000 1.200 87 I CA -0.950 60.056 61.300 -0.490 0.000 1.036 87 I CB 1.961 39.361 38.000 -1.001 0.000 1.258 87 I HN 0.451 nan 8.210 nan 0.000 0.421 88 R N 4.013 124.496 120.500 -0.029 0.000 2.536 88 R HA 0.557 4.899 4.340 0.003 0.000 0.279 88 R C 0.125 176.557 176.300 0.220 0.000 1.001 88 R CA -0.522 55.639 56.100 0.102 0.000 1.027 88 R CB 1.635 31.854 30.300 -0.135 0.000 1.096 88 R HN 0.815 nan 8.270 nan 0.000 0.502 89 G N 0.935 109.865 108.800 0.217 0.000 2.606 89 G HA2 -0.009 3.953 3.960 0.003 0.000 0.252 89 G HA3 -0.009 3.953 3.960 0.003 0.000 0.252 89 G C 0.321 175.261 174.900 0.066 0.000 1.206 89 G CA -0.356 44.776 45.100 0.054 0.000 0.861 89 G HN 0.592 nan 8.290 nan 0.000 0.561 90 K N -0.832 119.551 120.400 -0.028 0.000 2.097 90 K HA -0.033 4.289 4.320 0.003 0.000 0.206 90 K C 0.754 177.327 176.600 -0.045 0.000 1.049 90 K CA 0.607 56.869 56.287 -0.041 0.000 0.933 90 K CB -0.025 32.407 32.500 -0.112 0.000 0.717 90 K HN 0.216 nan 8.250 nan 0.000 0.442 91 V N 1.466 121.252 119.914 -0.213 0.000 2.383 91 V HA 0.269 4.391 4.120 0.003 0.000 0.275 91 V C 0.367 176.047 176.094 -0.690 0.000 1.036 91 V CA -0.950 61.087 62.300 -0.440 0.000 0.889 91 V CB 1.135 32.547 31.823 -0.685 0.000 0.985 91 V HN 0.221 nan 8.190 nan 0.000 0.459 92 G N 3.630 111.853 108.800 -0.961 0.000 2.325 92 G HA2 0.405 4.366 3.960 0.003 0.000 0.298 92 G HA3 0.405 4.366 3.960 0.003 0.000 0.298 92 G C -0.341 174.072 174.900 -0.811 0.000 1.134 92 G CA -0.395 43.782 45.100 -1.539 0.000 0.876 92 G HN 0.726 nan 8.290 nan 0.000 0.452 93 H N 2.290 121.100 119.070 -0.433 0.000 2.604 93 H HA 0.373 4.931 4.556 0.003 0.000 0.306 93 H C 0.633 175.875 175.328 -0.143 0.000 1.075 93 H CA -0.017 55.881 56.048 -0.250 0.000 1.357 93 H CB 1.943 31.564 29.762 -0.234 0.000 1.426 93 H HN 0.577 nan 8.280 nan 0.000 0.470 94 A N 3.958 126.793 122.820 0.025 0.000 2.348 94 A HA 0.194 4.516 4.320 0.003 0.000 0.224 94 A C 0.954 178.577 177.584 0.065 0.000 1.227 94 A CA 0.103 52.155 52.037 0.025 0.000 0.885 94 A CB 0.337 19.337 19.000 0.001 0.000 0.933 94 A HN 0.641 nan 8.150 nan 0.000 0.506 95 R N -2.291 118.291 120.500 0.136 0.000 2.664 95 R HA 0.487 4.829 4.340 0.003 0.000 0.266 95 R C -0.208 176.239 176.300 0.246 0.000 1.046 95 R CA 0.245 56.431 56.100 0.144 0.000 0.885 95 R CB 1.389 31.768 30.300 0.132 0.000 1.254 95 R HN 1.104 nan 8.270 nan 0.000 0.465 96 G N 1.232 110.086 108.800 0.089 0.000 2.814 96 G HA2 -0.164 3.798 3.960 0.003 0.000 0.677 96 G HA3 -0.164 3.798 3.960 0.003 0.000 0.677 96 G C -1.713 173.062 174.900 -0.208 0.000 1.429 96 G CA -0.329 44.722 45.100 -0.082 0.000 0.868 96 G HN 0.580 nan 8.290 nan 0.000 0.553 97 L N 2.075 123.069 121.223 -0.381 0.000 2.275 97 L HA 0.796 5.137 4.340 0.003 0.000 0.288 97 L C 0.185 176.713 176.870 -0.571 0.000 1.046 97 L CA -0.633 54.011 54.840 -0.326 0.000 0.805 97 L CB 0.823 42.745 42.059 -0.228 0.000 1.193 97 L HN 0.738 nan 8.230 nan 0.000 0.426 98 H N 4.142 123.111 119.070 -0.168 0.000 2.768 98 H HA 0.803 5.361 4.556 0.003 0.000 0.371 98 H C -1.181 174.013 175.328 -0.222 0.000 1.151 98 H CA -0.768 55.187 56.048 -0.156 0.000 1.165 98 H CB 2.058 31.729 29.762 -0.152 0.000 1.722 98 H HN 0.753 nan 8.280 nan 0.000 0.543 99 A N 2.392 125.126 122.820 -0.143 0.000 2.381 99 A HA 0.538 4.860 4.320 0.003 0.000 0.299 99 A C -1.605 175.903 177.584 -0.127 0.000 1.049 99 A CA -0.800 51.081 52.037 -0.259 0.000 0.715 99 A CB 0.889 19.748 19.000 -0.235 0.000 1.222 99 A HN 0.685 nan 8.150 nan 0.000 0.428 100 W N 1.218 122.474 121.300 -0.073 0.000 2.950 100 W HA 0.740 5.403 4.660 0.004 0.000 0.340 100 W C -0.603 175.947 176.519 0.051 0.000 1.139 100 W CA -0.896 56.435 57.345 -0.024 0.000 1.188 100 W CB 1.181 30.687 29.460 0.076 0.000 1.426 100 W HN 0.740 nan 8.180 nan 0.000 0.531 101 Q N 2.433 122.407 119.800 0.290 0.000 2.271 101 Q HA 0.439 4.781 4.340 0.003 0.000 0.258 101 Q C -1.126 175.063 176.000 0.316 0.000 0.936 101 Q CA -0.629 55.312 55.803 0.229 0.000 0.909 101 Q CB 1.106 29.937 28.738 0.156 0.000 1.253 101 Q HN 0.565 nan 8.270 nan 0.000 0.440 102 I N 4.066 124.838 120.570 0.337 0.000 2.330 102 I HA 0.272 4.443 4.170 0.003 0.000 0.289 102 I C -0.841 175.460 176.117 0.308 0.000 1.001 102 I CA -0.678 60.851 61.300 0.381 0.000 1.193 102 I CB 1.114 39.404 38.000 0.483 0.000 1.345 102 I HN 0.695 nan 8.210 nan 0.000 0.461 103 N N 6.749 125.607 118.700 0.263 0.000 2.426 103 N HA 0.280 5.022 4.740 0.003 0.000 0.257 103 N C -1.181 174.490 175.510 0.267 0.000 1.002 103 N CA -0.339 52.849 53.050 0.231 0.000 0.942 103 N CB 1.170 39.755 38.487 0.163 0.000 1.112 103 N HN 0.458 nan 8.380 nan 0.000 0.499 104 W N 5.820 127.168 121.300 0.080 0.000 2.563 104 W HA 0.388 5.050 4.660 0.004 0.000 0.301 104 W C -2.871 173.661 176.519 0.020 0.000 1.006 104 W CA -2.566 54.800 57.345 0.035 0.000 1.382 104 W CB 0.678 30.166 29.460 0.046 0.000 1.262 104 W HN 0.413 nan 8.180 nan 0.000 0.403 105 P HA 0.006 nan 4.420 nan 0.000 0.263 105 P C 0.720 178.073 177.300 0.088 0.000 1.175 105 P CA 0.964 64.169 63.100 0.176 0.000 0.761 105 P CB 0.835 32.620 31.700 0.141 0.000 0.794 106 A N 4.716 127.544 122.820 0.014 0.000 1.940 106 A HA -0.244 4.077 4.320 0.003 0.000 0.219 106 A C 2.210 179.759 177.584 -0.057 0.000 1.176 106 A CA 1.626 53.622 52.037 -0.068 0.000 0.631 106 A CB -0.982 17.988 19.000 -0.050 0.000 0.814 106 A HN 0.559 nan 8.150 nan 0.000 0.446 107 R N -0.254 120.246 120.500 0.000 0.000 2.174 107 R HA -0.208 4.134 4.340 0.003 0.000 0.253 107 R C 1.038 177.375 176.300 0.061 0.000 1.165 107 R CA 2.010 58.127 56.100 0.028 0.000 0.984 107 R CB -0.208 30.119 30.300 0.046 0.000 0.873 107 R HN 0.682 nan 8.270 nan 0.000 0.456 108 Q N -0.457 119.389 119.800 0.077 0.000 2.201 108 Q HA 0.200 4.542 4.340 0.003 0.000 0.236 108 Q C -0.647 175.446 176.000 0.154 0.000 0.857 108 Q CA -0.112 55.783 55.803 0.153 0.000 1.025 108 Q CB 0.891 29.773 28.738 0.240 0.000 1.124 108 Q HN 0.080 nan 8.270 nan 0.000 0.473 109 R N -0.521 119.975 120.500 -0.008 0.000 2.523 109 R HA 0.457 4.798 4.340 0.003 0.000 0.278 109 R C -1.011 175.174 176.300 -0.191 0.000 1.150 109 R CA -0.243 55.686 56.100 -0.284 0.000 0.987 109 R CB 1.210 31.081 30.300 -0.716 0.000 1.232 109 R HN 0.267 nan 8.270 nan 0.000 0.424 110 G N 0.486 109.189 108.800 -0.160 0.000 3.259 110 G HA2 0.320 4.282 3.960 0.003 0.000 0.178 110 G HA3 0.320 4.282 3.960 0.003 0.000 0.178 110 G C -0.462 174.314 174.900 -0.207 0.000 1.129 110 G CA -0.267 44.716 45.100 -0.195 0.000 0.816 110 G HN 0.529 nan 8.290 nan 0.000 0.634 111 T N -2.429 111.997 114.554 -0.213 0.000 2.900 111 T HA 0.282 4.634 4.350 0.003 0.000 0.307 111 T C 0.397 175.030 174.700 -0.112 0.000 1.065 111 T CA 0.685 62.653 62.100 -0.219 0.000 1.105 111 T CB 0.446 69.113 68.868 -0.335 0.000 0.979 111 T HN 0.848 nan 8.240 nan 0.000 0.544 112 H N -1.270 117.825 119.070 0.041 0.000 2.899 112 H HA -0.139 4.419 4.556 0.002 0.000 0.282 112 H C 0.411 175.809 175.328 0.116 0.000 1.198 112 H CA 0.487 56.611 56.048 0.128 0.000 1.140 112 H CB -2.099 27.735 29.762 0.119 0.000 1.317 112 H HN 1.089 nan 8.280 nan 0.000 0.375 113 A N 0.860 123.736 122.820 0.093 0.000 2.478 113 A HA 0.575 4.896 4.320 0.003 0.000 0.327 113 A C 0.312 177.902 177.584 0.010 0.000 1.431 113 A CA -0.339 51.679 52.037 -0.031 0.000 1.014 113 A CB 0.479 19.094 19.000 -0.643 0.000 1.143 113 A HN 0.108 nan 8.150 nan 0.000 0.532 114 V N 3.252 123.352 119.914 0.310 0.000 2.435 114 V HA 0.464 4.585 4.120 0.003 0.000 0.290 114 V C -0.072 176.286 176.094 0.440 0.000 1.030 114 V CA -0.553 61.925 62.300 0.298 0.000 0.881 114 V CB 1.486 33.508 31.823 0.331 0.000 0.983 114 V HN 0.523 nan 8.190 nan 0.000 0.445 115 V N 3.720 123.876 119.914 0.403 0.000 2.555 115 V HA 1.018 5.140 4.120 0.003 0.000 0.302 115 V C 0.598 177.065 176.094 0.623 0.000 1.038 115 V CA 0.550 63.179 62.300 0.548 0.000 0.887 115 V CB 1.264 33.416 31.823 0.548 0.000 0.991 115 V HN 1.160 nan 8.190 nan 0.000 0.434 116 G N 3.023 112.216 108.800 0.654 0.000 2.512 116 G HA2 0.629 4.591 3.960 0.003 0.000 0.186 116 G HA3 0.629 4.591 3.960 0.003 0.000 0.186 116 G C -1.163 174.078 174.900 0.569 0.000 1.189 116 G CA 0.317 45.790 45.100 0.621 0.000 0.994 116 G HN 1.425 nan 8.290 nan 0.000 0.506 117 V N -3.074 117.127 119.914 0.478 0.000 3.114 117 V HA 1.010 5.132 4.120 0.003 0.000 0.308 117 V C -0.314 176.080 176.094 0.500 0.000 1.168 117 V CA -0.289 62.289 62.300 0.463 0.000 1.015 117 V CB 1.176 33.214 31.823 0.359 0.000 1.050 117 V HN 2.497 nan 8.190 nan 0.000 0.433 118 A N 1.402 124.502 122.820 0.465 0.000 2.572 118 A HA 0.930 5.251 4.320 0.003 0.000 0.295 118 A C -0.043 177.808 177.584 0.446 0.000 1.072 118 A CA -0.099 52.202 52.037 0.441 0.000 0.691 118 A CB 1.543 20.698 19.000 0.258 0.000 1.291 118 A HN 1.983 nan 8.150 nan 0.000 0.404 119 T N -0.815 113.973 114.554 0.390 0.000 2.701 119 T HA 0.456 4.808 4.350 0.003 0.000 0.303 119 T C 1.280 176.115 174.700 0.224 0.000 1.030 119 T CA 0.263 62.562 62.100 0.331 0.000 1.010 119 T CB 0.723 69.742 68.868 0.253 0.000 1.007 119 T HN 1.739 nan 8.240 nan 0.000 0.532 120 A N -0.010 122.934 122.820 0.207 0.000 2.239 120 A HA 0.113 4.435 4.320 0.003 0.000 0.209 120 A C 2.225 179.800 177.584 -0.016 0.000 1.171 120 A CA 0.552 52.593 52.037 0.007 0.000 0.768 120 A CB -0.683 18.352 19.000 0.059 0.000 0.790 120 A HN 0.815 nan 8.150 nan 0.000 0.478 121 R N -0.874 119.644 120.500 0.030 0.000 2.397 121 R HA 0.319 4.661 4.340 0.003 0.000 0.241 121 R C 0.517 176.814 176.300 -0.005 0.000 0.914 121 R CA 0.470 56.576 56.100 0.010 0.000 1.071 121 R CB 0.325 30.640 30.300 0.025 0.000 1.116 121 R HN 0.356 nan 8.270 nan 0.000 0.524 122 A N 2.496 125.317 122.820 0.000 0.000 2.484 122 A HA 0.256 4.578 4.320 0.003 0.000 0.268 122 A C -2.134 175.435 177.584 -0.025 0.000 1.114 122 A CA -1.130 50.900 52.037 -0.012 0.000 0.780 122 A CB -0.180 18.831 19.000 0.018 0.000 1.061 122 A HN -0.004 nan 8.150 nan 0.000 0.505 123 P HA 0.004 nan 4.420 nan 0.000 0.263 123 P C 0.280 177.568 177.300 -0.020 0.000 1.175 123 P CA 0.411 63.496 63.100 -0.025 0.000 0.761 123 P CB 0.374 32.054 31.700 -0.035 0.000 0.794 124 L N 1.563 122.780 121.223 -0.009 0.000 2.766 124 L HA 0.224 4.565 4.340 0.003 0.000 0.242 124 L C 0.517 177.409 176.870 0.037 0.000 1.136 124 L CA 0.054 54.884 54.840 -0.017 0.000 0.933 124 L CB -0.062 41.964 42.059 -0.056 0.000 1.241 124 L HN 0.534 nan 8.230 nan 0.000 0.522 125 H N -0.177 118.859 119.070 -0.057 0.000 2.974 125 H HA 0.517 5.075 4.556 0.003 0.000 0.366 125 H C -0.920 174.385 175.328 -0.040 0.000 1.155 125 H CA -0.700 55.320 56.048 -0.046 0.000 1.186 125 H CB 1.868 31.602 29.762 -0.046 0.000 1.799 125 H HN -0.010 nan 8.280 nan 0.000 0.541 126 S N 2.667 117.933 115.700 -0.722 0.000 2.588 126 S HA 0.529 5.001 4.470 0.003 0.000 0.275 126 S C -1.356 172.806 174.600 -0.729 0.000 1.130 126 S CA -0.904 56.939 58.200 -0.596 0.000 0.855 126 S CB 1.389 64.425 63.200 -0.273 0.000 1.116 126 S HN 0.456 nan 8.310 nan 0.000 0.472 127 V N 2.316 121.994 119.914 -0.393 0.000 2.372 127 V HA 0.715 4.836 4.120 0.003 0.000 0.261 127 V C 1.069 177.020 176.094 -0.239 0.000 1.055 127 V CA 1.018 63.173 62.300 -0.242 0.000 0.930 127 V CB -0.528 31.231 31.823 -0.107 0.000 1.031 127 V HN 1.575 nan 8.190 nan 0.000 0.479 128 G N 4.623 113.230 108.800 -0.321 0.000 2.353 128 G HA2 -0.066 3.895 3.960 0.003 0.000 0.615 128 G HA3 -0.066 3.895 3.960 0.003 0.000 0.615 128 G C -1.256 173.409 174.900 -0.392 0.000 1.280 128 G CA -0.953 43.897 45.100 -0.417 0.000 1.000 128 G HN 0.465 nan 8.290 nan 0.000 0.516 129 Y N 1.465 121.767 120.300 0.003 0.000 2.417 129 Y HA 0.605 5.157 4.550 0.003 0.000 0.336 129 Y C 1.080 176.994 175.900 0.022 0.000 0.961 129 Y CA -0.017 58.111 58.100 0.046 0.000 1.215 129 Y CB 1.864 40.385 38.460 0.102 0.000 1.120 129 Y HN 0.854 nan 8.280 nan 0.000 0.499 130 T N -0.823 113.769 114.554 0.063 0.000 2.838 130 T HA 0.754 5.106 4.350 0.003 0.000 0.292 130 T C -0.389 174.061 174.700 -0.417 0.000 1.113 130 T CA -1.218 60.764 62.100 -0.196 0.000 1.008 130 T CB 1.688 70.458 68.868 -0.163 0.000 1.259 130 T HN 0.551 nan 8.240 nan 0.000 0.520 131 A N 1.608 124.035 122.820 -0.655 0.000 3.004 131 A HA 0.503 4.825 4.320 0.003 0.000 0.286 131 A C 1.132 178.606 177.584 -0.183 0.000 1.632 131 A CA -0.586 51.178 52.037 -0.455 0.000 1.339 131 A CB -1.064 17.396 19.000 -0.899 0.000 1.136 131 A HN 0.909 nan 8.150 nan 0.000 0.577 132 L N 3.224 124.404 121.223 -0.071 0.000 2.131 132 L HA 0.098 4.440 4.340 0.003 0.000 0.206 132 L C 0.784 177.662 176.870 0.013 0.000 1.087 132 L CA 1.440 56.253 54.840 -0.045 0.000 0.767 132 L CB 0.084 42.123 42.059 -0.033 0.000 0.917 132 L HN 0.280 nan 8.230 nan 0.000 0.441 133 V N 1.992 121.966 119.914 0.099 0.000 2.397 133 V HA 0.458 4.580 4.120 0.003 0.000 0.262 133 V C 1.175 177.384 176.094 0.192 0.000 1.047 133 V CA 0.663 63.054 62.300 0.153 0.000 1.003 133 V CB -0.242 31.723 31.823 0.237 0.000 1.037 133 V HN 0.668 nan 8.190 nan 0.000 0.480 134 G N 3.941 112.788 108.800 0.080 0.000 2.192 134 G HA2 -0.269 3.693 3.960 0.003 0.000 0.193 134 G HA3 -0.269 3.693 3.960 0.003 0.000 0.193 134 G C 1.129 175.989 174.900 -0.067 0.000 0.999 134 G CA 0.592 45.735 45.100 0.071 0.000 0.659 134 G HN 0.835 nan 8.290 nan 0.000 0.503 135 S N 0.365 116.003 115.700 -0.105 0.000 2.368 135 S HA 0.069 4.541 4.470 0.003 0.000 0.225 135 S C 1.130 175.620 174.600 -0.184 0.000 1.030 135 S CA 2.352 60.463 58.200 -0.148 0.000 0.999 135 S CB -0.140 62.987 63.200 -0.122 0.000 0.844 135 S HN 0.990 nan 8.310 nan 0.000 0.459 136 D N -1.337 118.927 120.400 -0.228 0.000 2.904 136 D HA 0.596 5.238 4.640 0.003 0.000 0.290 136 D C 0.665 176.699 176.300 -0.444 0.000 1.180 136 D CA -0.031 53.808 54.000 -0.269 0.000 1.065 136 D CB 0.405 41.098 40.800 -0.177 0.000 1.386 136 D HN 0.064 nan 8.370 nan 0.000 0.599 137 A N -0.843 121.750 122.820 -0.377 0.000 2.216 137 A HA -0.061 4.260 4.320 0.003 0.000 0.214 137 A C 1.158 178.545 177.584 -0.328 0.000 1.160 137 A CA 0.891 52.688 52.037 -0.400 0.000 0.725 137 A CB -0.543 18.358 19.000 -0.166 0.000 0.784 137 A HN 0.419 nan 8.150 nan 0.000 0.472 138 E N 0.314 120.337 120.200 -0.295 0.000 2.474 138 E HA 0.087 4.439 4.350 0.003 0.000 0.195 138 E C -0.164 176.295 176.600 -0.234 0.000 1.039 138 E CA 0.661 56.955 56.400 -0.177 0.000 0.881 138 E CB 0.041 29.705 29.700 -0.061 0.000 0.970 138 E HN 0.643 nan 8.360 nan 0.000 0.486 139 S N -0.595 114.791 115.700 -0.523 0.000 2.547 139 S HA 0.583 5.054 4.470 0.003 0.000 0.270 139 S C -1.220 173.099 174.600 -0.468 0.000 1.150 139 S CA -1.038 57.005 58.200 -0.263 0.000 0.850 139 S CB 1.342 64.532 63.200 -0.017 0.000 1.118 139 S HN 0.138 nan 8.310 nan 0.000 0.461 140 W N 0.711 121.985 121.300 -0.043 0.000 2.900 140 W HA 0.641 5.302 4.660 0.002 0.000 0.336 140 W C -0.030 176.399 176.519 -0.150 0.000 1.064 140 W CA -0.858 56.234 57.345 -0.422 0.000 1.237 140 W CB 2.379 31.230 29.460 -1.014 0.000 1.391 140 W HN 1.194 nan 8.180 nan 0.000 0.468 141 G N 1.335 110.287 108.800 0.253 0.000 2.690 141 G HA2 0.522 4.483 3.960 0.003 0.000 0.291 141 G HA3 0.522 4.483 3.960 0.003 0.000 0.291 141 G C -2.694 172.523 174.900 0.529 0.000 1.403 141 G CA -0.625 44.751 45.100 0.459 0.000 0.864 141 G HN 0.312 nan 8.290 nan 0.000 0.480 142 W N 2.241 123.644 121.300 0.172 0.000 2.361 142 W HA 0.494 5.156 4.660 0.003 0.000 0.314 142 W C -0.682 175.747 176.519 -0.149 0.000 1.041 142 W CA -1.750 55.528 57.345 -0.110 0.000 1.241 142 W CB 1.448 30.655 29.460 -0.421 0.000 1.279 142 W HN 0.404 nan 8.180 nan 0.000 0.436 143 D N 5.533 125.782 120.400 -0.253 0.000 2.363 143 D HA -0.010 4.631 4.640 0.003 0.000 0.263 143 D C 1.279 177.234 176.300 -0.575 0.000 1.258 143 D CA 0.328 54.150 54.000 -0.298 0.000 0.907 143 D CB 0.950 41.616 40.800 -0.222 0.000 1.107 143 D HN 0.595 nan 8.370 nan 0.000 0.495 144 L N 3.177 124.021 121.223 -0.632 0.000 2.201 144 L HA -0.009 4.333 4.340 0.003 0.000 0.212 144 L C 2.346 178.914 176.870 -0.502 0.000 1.105 144 L CA 0.918 55.284 54.840 -0.789 0.000 0.775 144 L CB -0.167 41.475 42.059 -0.695 0.000 0.913 144 L HN 0.443 nan 8.230 nan 0.000 0.440 145 G N -0.232 108.350 108.800 -0.363 0.000 2.411 145 G HA2 -0.119 3.843 3.960 0.003 0.000 0.213 145 G HA3 -0.119 3.843 3.960 0.003 0.000 0.213 145 G C 1.775 176.569 174.900 -0.177 0.000 1.166 145 G CA -0.007 44.942 45.100 -0.252 0.000 0.802 145 G HN 0.232 nan 8.290 nan 0.000 0.533 146 R N -0.126 120.289 120.500 -0.141 0.000 2.280 146 R HA 0.223 4.564 4.340 0.003 0.000 0.195 146 R C 0.878 177.161 176.300 -0.029 0.000 0.935 146 R CA 0.486 56.549 56.100 -0.061 0.000 1.033 146 R CB 0.235 30.547 30.300 0.021 0.000 0.964 146 R HN 0.154 nan 8.270 nan 0.000 0.489 147 S N 1.089 116.750 115.700 -0.066 0.000 3.682 147 S HA -0.128 4.344 4.470 0.003 0.000 0.354 147 S C -0.409 174.316 174.600 0.208 0.000 1.034 147 S CA 0.824 59.104 58.200 0.133 0.000 1.084 147 S CB -0.692 62.601 63.200 0.154 0.000 0.903 147 S HN 0.293 nan 8.310 nan 0.000 0.470 148 R N 0.040 120.599 120.500 0.099 0.000 2.670 148 R HA 0.603 4.945 4.340 0.003 0.000 0.289 148 R C -0.209 176.023 176.300 -0.114 0.000 0.965 148 R CA -0.656 55.463 56.100 0.031 0.000 0.899 148 R CB 1.104 31.439 30.300 0.059 0.000 1.173 148 R HN 0.270 nan 8.270 nan 0.000 0.456 149 L N 3.419 124.636 121.223 -0.009 0.000 2.295 149 L HA 0.490 4.832 4.340 0.003 0.000 0.285 149 L C -0.555 176.514 176.870 0.331 0.000 1.035 149 L CA -0.578 54.315 54.840 0.089 0.000 0.806 149 L CB 0.751 42.740 42.059 -0.116 0.000 1.214 149 L HN 0.440 nan 8.230 nan 0.000 0.426 150 Y N 1.496 122.086 120.300 0.484 0.000 2.393 150 Y HA 0.561 5.112 4.550 0.003 0.000 0.341 150 Y C -0.352 175.719 175.900 0.285 0.000 0.988 150 Y CA -1.034 57.250 58.100 0.307 0.000 1.078 150 Y CB 2.011 40.584 38.460 0.188 0.000 1.203 150 Y HN 0.558 nan 8.280 nan 0.000 0.453 151 H N 0.909 120.103 119.070 0.206 0.000 3.136 151 H HA 0.239 4.797 4.556 0.002 0.000 0.313 151 H C -2.183 173.121 175.328 -0.042 0.000 1.103 151 H CA -0.934 55.070 56.048 -0.073 0.000 1.437 151 H CB 1.301 30.971 29.762 -0.153 0.000 2.063 151 H HN 0.686 nan 8.280 nan 0.000 0.495 158 G N -0.322 108.647 108.800 0.282 0.000 2.270 158 G HA2 0.016 3.977 3.960 0.003 0.000 0.224 158 G HA3 0.016 3.977 3.960 0.003 0.000 0.224 158 G C -0.330 174.700 174.900 0.217 0.000 1.079 158 G CA -0.207 45.081 45.100 0.313 0.000 0.807 158 G HN 0.526 nan 8.290 nan 0.000 0.492 159 V N 0.409 120.437 119.914 0.190 0.000 2.644 159 V HA 0.781 4.902 4.120 0.003 0.000 0.295 159 V C 1.101 177.239 176.094 0.073 0.000 1.053 159 V CA -0.101 62.261 62.300 0.104 0.000 0.987 159 V CB 1.702 33.568 31.823 0.071 0.000 1.006 159 V HN 1.271 nan 8.190 nan 0.000 0.472 160 A N 4.291 127.140 122.820 0.048 0.000 2.388 160 A HA 0.626 4.948 4.320 0.003 0.000 0.257 160 A C -0.948 176.650 177.584 0.024 0.000 1.095 160 A CA 0.037 52.094 52.037 0.033 0.000 0.791 160 A CB 0.044 19.043 19.000 -0.000 0.000 1.029 160 A HN 1.017 nan 8.150 nan 0.000 0.489 161 Y N 3.009 123.214 120.300 -0.158 0.000 2.424 161 Y HA 0.446 4.998 4.550 0.003 0.000 0.323 161 Y C -2.760 172.949 175.900 -0.318 0.000 1.174 161 Y CA -1.808 56.095 58.100 -0.329 0.000 1.060 161 Y CB 2.039 40.195 38.460 -0.507 0.000 1.314 161 Y HN 0.558 nan 8.280 nan 0.000 0.439 162 P HA 0.073 nan 4.420 nan 0.000 0.268 162 P C 0.058 176.914 177.300 -0.741 0.000 1.208 162 P CA 0.788 63.108 63.100 -1.299 0.000 0.777 162 P CB 1.113 32.030 31.700 -1.305 0.000 0.875 163 A N 2.936 125.495 122.820 -0.435 0.000 2.070 163 A HA -0.173 4.149 4.320 0.003 0.000 0.220 163 A C 1.740 179.247 177.584 -0.129 0.000 1.159 163 A CA 1.313 53.236 52.037 -0.189 0.000 0.656 163 A CB -1.574 17.386 19.000 -0.067 0.000 0.800 163 A HN 0.681 nan 8.150 nan 0.000 0.453 164 F N -0.681 119.218 119.950 -0.086 0.000 2.604 164 F HA 0.308 4.835 4.527 0.000 0.000 0.298 164 F C 0.409 176.204 175.800 -0.009 0.000 1.131 164 F CA -0.429 57.548 58.000 -0.039 0.000 1.457 164 F CB -0.635 38.344 39.000 -0.034 0.000 1.095 164 F HN -0.056 nan 8.300 nan 0.000 0.574 165 L N 1.713 122.709 121.223 -0.378 0.000 2.485 165 L HA 0.283 4.624 4.340 0.003 0.000 0.275 165 L C 1.246 178.097 176.870 -0.031 0.000 1.207 165 L CA 0.032 54.776 54.840 -0.161 0.000 0.855 165 L CB 0.223 42.156 42.059 -0.209 0.000 1.114 165 L HN 0.326 nan 8.230 nan 0.000 0.485 166 G N 2.637 111.448 108.800 0.019 0.000 2.525 166 G HA2 0.479 4.440 3.960 0.003 0.000 0.287 166 G HA3 0.479 4.440 3.960 0.003 0.000 0.287 166 G C -2.516 172.390 174.900 0.011 0.000 1.350 166 G CA -0.908 44.206 45.100 0.023 0.000 1.039 166 G HN 0.450 nan 8.290 nan 0.000 0.513 167 P HA 0.218 nan 4.420 nan 0.000 0.276 167 P C -0.878 176.427 177.300 0.008 0.000 1.230 167 P CA 0.057 63.164 63.100 0.012 0.000 0.776 167 P CB 1.104 32.812 31.700 0.013 0.000 0.888 168 D N -0.870 119.534 120.400 0.007 0.000 3.090 168 D HA -0.143 4.499 4.640 0.003 0.000 0.215 168 D C -0.160 176.138 176.300 -0.004 0.000 1.140 168 D CA 1.231 55.231 54.000 0.000 0.000 0.937 168 D CB -1.137 39.662 40.800 -0.003 0.000 1.108 168 D HN 0.598 nan 8.370 nan 0.000 0.420 169 E N -0.494 119.706 120.200 -0.001 0.000 2.207 169 E HA 0.735 5.086 4.350 0.003 0.000 0.270 169 E C -0.441 176.158 176.600 -0.002 0.000 0.927 169 E CA -0.677 55.721 56.400 -0.002 0.000 0.799 169 E CB 1.916 31.620 29.700 0.008 0.000 1.172 169 E HN 0.175 nan 8.360 nan 0.000 0.404 170 A N 2.162 124.980 122.820 -0.002 0.000 2.435 170 A HA 0.513 4.835 4.320 0.003 0.000 0.304 170 A C -1.491 176.122 177.584 0.048 0.000 1.064 170 A CA -0.627 51.420 52.037 0.016 0.000 0.727 170 A CB 0.729 19.717 19.000 -0.020 0.000 1.284 170 A HN 0.609 nan 8.150 nan 0.000 0.415 171 F N 2.193 122.112 119.950 -0.051 0.000 2.467 171 F HA 0.485 5.012 4.527 0.001 0.000 0.362 171 F C 0.859 176.639 175.800 -0.033 0.000 1.090 171 F CA 0.067 58.056 58.000 -0.019 0.000 1.202 171 F CB 0.977 39.993 39.000 0.026 0.000 1.113 171 F HN 0.666 nan 8.300 nan 0.000 0.541 172 A N 7.941 130.560 122.820 -0.336 0.000 2.671 172 A HA 0.435 4.757 4.320 0.003 0.000 0.306 172 A C -0.704 176.802 177.584 -0.130 0.000 1.473 172 A CA -0.460 51.451 52.037 -0.210 0.000 1.155 172 A CB -0.877 17.990 19.000 -0.222 0.000 1.123 172 A HN 0.674 nan 8.150 nan 0.000 0.545 173 L N 4.608 125.843 121.223 0.019 0.000 2.371 173 L HA 0.388 4.730 4.340 0.003 0.000 0.272 173 L C -1.123 175.762 176.870 0.024 0.000 1.124 173 L CA -0.724 54.173 54.840 0.096 0.000 0.816 173 L CB 0.302 42.355 42.059 -0.009 0.000 1.129 173 L HN 0.556 nan 8.230 nan 0.000 0.448 174 P HA 0.235 nan 4.420 nan 0.000 0.317 174 P C -0.290 177.046 177.300 0.060 0.000 1.307 174 P CA -0.391 62.741 63.100 0.053 0.000 0.749 174 P CB 0.706 32.452 31.700 0.078 0.000 1.377 175 D N -1.323 119.122 120.400 0.075 0.000 2.264 175 D HA -0.035 4.607 4.640 0.003 0.000 0.208 175 D C 0.720 177.109 176.300 0.148 0.000 0.966 175 D CA 1.155 55.218 54.000 0.104 0.000 0.864 175 D CB -0.150 40.711 40.800 0.101 0.000 0.933 175 D HN 0.403 nan 8.370 nan 0.000 0.499 176 S N -0.470 115.317 115.700 0.145 0.000 2.599 176 S HA 0.742 5.214 4.470 0.003 0.000 0.287 176 S C -0.552 174.161 174.600 0.188 0.000 1.105 176 S CA -1.037 57.270 58.200 0.177 0.000 0.899 176 S CB 2.243 65.539 63.200 0.159 0.000 1.100 176 S HN 0.124 nan 8.310 nan 0.000 0.482 177 L N -1.068 120.291 121.223 0.227 0.000 2.397 177 L HA 0.889 5.230 4.340 0.003 0.000 0.251 177 L C -1.690 175.323 176.870 0.237 0.000 1.064 177 L CA -1.309 53.686 54.840 0.258 0.000 0.859 177 L CB 1.088 43.351 42.059 0.340 0.000 1.468 177 L HN 0.588 nan 8.230 nan 0.000 0.411 178 L N 1.145 122.496 121.223 0.213 0.000 2.322 178 L HA 0.669 5.010 4.340 0.003 0.000 0.281 178 L C -0.694 176.195 176.870 0.031 0.000 1.014 178 L CA -0.281 54.609 54.840 0.084 0.000 0.815 178 L CB 1.967 44.044 42.059 0.030 0.000 1.247 178 L HN 0.454 nan 8.230 nan 0.000 0.421 179 V N 5.380 125.125 119.914 -0.282 0.000 2.383 179 V HA 0.401 4.522 4.120 0.003 0.000 0.275 179 V C -0.293 175.264 176.094 -0.895 0.000 1.036 179 V CA -0.679 61.225 62.300 -0.660 0.000 0.889 179 V CB 1.491 32.813 31.823 -0.835 0.000 0.985 179 V HN 0.423 nan 8.190 nan 0.000 0.459 180 V N 6.733 126.233 119.914 -0.689 0.000 2.334 180 V HA 0.402 4.524 4.120 0.003 0.000 0.281 180 V C -0.347 175.484 176.094 -0.437 0.000 1.016 180 V CA -0.476 61.539 62.300 -0.475 0.000 0.832 180 V CB 1.440 33.117 31.823 -0.243 0.000 0.999 180 V HN 0.649 nan 8.190 nan 0.000 0.439 181 L N 4.400 125.404 121.223 -0.365 0.000 2.296 181 L HA 0.665 5.006 4.340 0.003 0.000 0.286 181 L C -0.452 176.362 176.870 -0.094 0.000 1.023 181 L CA 0.266 54.996 54.840 -0.184 0.000 0.812 181 L CB 1.509 43.564 42.059 -0.006 0.000 1.223 181 L HN 0.572 nan 8.230 nan 0.000 0.421 182 D N 5.222 125.563 120.400 -0.098 0.000 2.462 182 D HA 0.202 4.843 4.640 0.003 0.000 0.249 182 D C 0.475 176.741 176.300 -0.056 0.000 1.117 182 D CA -0.269 53.684 54.000 -0.079 0.000 0.900 182 D CB 0.903 41.647 40.800 -0.094 0.000 1.039 182 D HN 0.475 nan 8.370 nan 0.000 0.516 183 M N 1.394 120.989 119.600 -0.008 0.000 2.618 183 M HA 0.023 4.505 4.480 0.003 0.000 0.240 183 M C 0.481 176.774 176.300 -0.012 0.000 1.123 183 M CA 0.356 55.653 55.300 -0.004 0.000 1.060 183 M CB 0.055 32.688 32.600 0.055 0.000 1.535 183 M HN 0.261 nan 8.290 nan 0.000 0.507 184 D N 0.454 120.840 120.400 -0.024 0.000 2.201 184 D HA -0.033 4.608 4.640 0.003 0.000 0.209 184 D C 1.629 177.909 176.300 -0.033 0.000 0.961 184 D CA 0.989 54.973 54.000 -0.026 0.000 0.861 184 D CB 0.156 40.935 40.800 -0.036 0.000 0.997 184 D HN 0.436 nan 8.370 nan 0.000 0.486 185 E N 0.057 120.230 120.200 -0.045 0.000 2.250 185 E HA 0.183 4.535 4.350 0.003 0.000 0.192 185 E C 0.771 177.340 176.600 -0.051 0.000 0.986 185 E CA 0.455 56.829 56.400 -0.045 0.000 0.849 185 E CB 0.531 30.202 29.700 -0.049 0.000 0.797 185 E HN 0.203 nan 8.360 nan 0.000 0.482 186 G N 2.665 111.425 108.800 -0.067 0.000 2.303 186 G HA2 -0.238 3.724 3.960 0.003 0.000 0.260 186 G HA3 -0.238 3.724 3.960 0.003 0.000 0.260 186 G C 0.132 174.958 174.900 -0.124 0.000 1.106 186 G CA 0.502 45.544 45.100 -0.097 0.000 0.900 186 G HN 0.327 nan 8.290 nan 0.000 0.495 187 T N -2.235 112.247 114.554 -0.120 0.000 2.916 187 T HA 0.802 5.154 4.350 0.003 0.000 0.292 187 T C -0.321 174.285 174.700 -0.158 0.000 1.064 187 T CA -0.926 61.101 62.100 -0.121 0.000 1.011 187 T CB 2.850 71.670 68.868 -0.080 0.000 1.152 187 T HN 0.978 nan 8.240 nan 0.000 0.510 188 L N 2.135 123.266 121.223 -0.153 0.000 2.365 188 L HA 0.767 5.109 4.340 0.003 0.000 0.273 188 L C -0.580 176.093 176.870 -0.328 0.000 1.000 188 L CA -0.434 54.268 54.840 -0.229 0.000 0.819 188 L CB 1.959 43.951 42.059 -0.111 0.000 1.284 188 L HN 1.191 nan 8.230 nan 0.000 0.418 189 S N 2.174 117.565 115.700 -0.515 0.000 2.671 189 S HA 0.748 5.220 4.470 0.003 0.000 0.277 189 S C -1.181 172.933 174.600 -0.811 0.000 1.165 189 S CA -0.721 57.172 58.200 -0.511 0.000 0.822 189 S CB 1.974 65.057 63.200 -0.195 0.000 1.150 189 S HN 0.363 nan 8.310 nan 0.000 0.479 190 F N -0.270 119.550 119.950 -0.217 0.000 2.588 190 F HA 0.674 5.202 4.527 0.002 0.000 0.310 190 F C -0.456 175.266 175.800 -0.131 0.000 1.082 190 F CA -0.898 57.022 58.000 -0.134 0.000 0.929 190 F CB 1.654 40.584 39.000 -0.117 0.000 1.254 190 F HN 0.488 nan 8.300 nan 0.000 0.455 191 I N 2.447 123.111 120.570 0.157 0.000 2.474 191 I HA 0.617 4.789 4.170 0.003 0.000 0.294 191 I C -1.187 175.034 176.117 0.174 0.000 1.005 191 I CA -1.041 60.335 61.300 0.127 0.000 1.113 191 I CB 2.083 40.156 38.000 0.121 0.000 1.289 191 I HN 0.204 nan 8.210 nan 0.000 0.436 192 V N 4.272 124.276 119.914 0.150 0.000 2.525 192 V HA 0.221 4.343 4.120 0.003 0.000 0.299 192 V C -0.182 176.030 176.094 0.196 0.000 1.034 192 V CA -0.427 61.998 62.300 0.208 0.000 0.863 192 V CB 1.501 33.497 31.823 0.287 0.000 0.999 192 V HN 0.913 nan 8.190 nan 0.000 0.423 193 D N 4.176 124.674 120.400 0.164 0.000 2.701 193 D HA -0.176 4.465 4.640 0.003 0.000 0.235 193 D C 1.228 177.595 176.300 0.111 0.000 1.155 193 D CA 2.317 56.395 54.000 0.130 0.000 0.649 193 D CB -1.014 39.866 40.800 0.134 0.000 1.050 193 D HN 1.492 nan 8.370 nan 0.000 0.425 194 G N -0.752 108.109 108.800 0.102 0.000 2.234 194 G HA2 -0.347 3.614 3.960 0.003 0.000 0.235 194 G HA3 -0.347 3.614 3.960 0.003 0.000 0.235 194 G C 0.186 175.142 174.900 0.092 0.000 0.997 194 G CA 0.350 45.499 45.100 0.082 0.000 0.623 194 G HN 0.650 nan 8.290 nan 0.000 0.514 195 Q N 0.154 120.021 119.800 0.112 0.000 2.296 195 Q HA 0.536 4.878 4.340 0.003 0.000 0.257 195 Q C -0.541 175.528 176.000 0.116 0.000 0.942 195 Q CA -1.057 54.814 55.803 0.112 0.000 0.939 195 Q CB 0.553 29.370 28.738 0.132 0.000 1.198 195 Q HN 0.372 nan 8.270 nan 0.000 0.429 196 Y N 4.425 124.725 120.300 -0.000 0.000 2.465 196 Y HA 0.064 4.615 4.550 0.002 0.000 0.331 196 Y C -0.074 175.803 175.900 -0.038 0.000 1.102 196 Y CA 0.382 58.470 58.100 -0.020 0.000 1.358 196 Y CB 0.508 38.950 38.460 -0.031 0.000 1.213 196 Y HN 0.722 nan 8.280 nan 0.000 0.525 197 L N 5.731 126.611 121.223 -0.572 0.000 2.640 197 L HA 0.382 4.723 4.340 0.003 0.000 0.230 197 L C 0.883 177.382 176.870 -0.619 0.000 1.123 197 L CA 0.443 54.960 54.840 -0.538 0.000 0.900 197 L CB -0.466 41.189 42.059 -0.673 0.000 1.146 197 L HN 1.008 nan 8.230 nan 0.000 0.484 198 G N -0.193 108.065 108.800 -0.904 0.000 2.497 198 G HA2 -0.121 3.840 3.960 0.003 0.000 0.686 198 G HA3 -0.121 3.840 3.960 0.003 0.000 0.686 198 G C -0.824 173.928 174.900 -0.247 0.000 1.288 198 G CA -1.029 43.794 45.100 -0.461 0.000 0.899 198 G HN -0.251 nan 8.290 nan 0.000 0.608 199 V N 1.329 121.207 119.914 -0.061 0.000 2.521 199 V HA 0.439 4.560 4.120 0.003 0.000 0.286 199 V C 1.604 177.591 176.094 -0.178 0.000 1.034 199 V CA 1.293 63.548 62.300 -0.076 0.000 1.045 199 V CB 0.599 32.411 31.823 -0.017 0.000 0.974 199 V HN 1.813 nan 8.190 nan 0.000 0.480 200 A N 5.039 127.601 122.820 -0.428 0.000 1.901 200 A HA 0.407 4.729 4.320 0.003 0.000 0.210 200 A C 0.491 177.552 177.584 -0.871 0.000 1.208 200 A CA 0.699 52.187 52.037 -0.916 0.000 0.644 200 A CB 0.133 18.358 19.000 -1.291 0.000 0.863 200 A HN 0.595 nan 8.150 nan 0.000 0.454 201 F N -1.198 118.623 119.950 -0.214 0.000 2.577 201 F HA 0.696 5.225 4.527 0.005 0.000 0.318 201 F C 0.455 176.153 175.800 -0.170 0.000 1.065 201 F CA -0.829 57.085 58.000 -0.144 0.000 0.929 201 F CB 1.872 40.782 39.000 -0.151 0.000 1.237 201 F HN -0.025 nan 8.300 nan 0.000 0.468 202 R N -0.691 119.849 120.500 0.067 0.000 2.922 202 R HA 0.690 5.032 4.340 0.003 0.000 0.256 202 R C -0.022 176.264 176.300 -0.024 0.000 1.138 202 R CA -0.763 55.330 56.100 -0.012 0.000 0.995 202 R CB 1.629 31.931 30.300 0.004 0.000 1.226 202 R HN 0.875 nan 8.270 nan 0.000 0.481 203 G N 0.436 109.216 108.800 -0.034 0.000 2.149 203 G HA2 -0.215 3.747 3.960 0.003 0.000 0.235 203 G HA3 -0.215 3.747 3.960 0.003 0.000 0.235 203 G C 0.202 175.062 174.900 -0.067 0.000 1.018 203 G CA 0.088 45.183 45.100 -0.008 0.000 0.728 203 G HN 0.377 nan 8.290 nan 0.000 0.508 204 L N -0.712 120.407 121.223 -0.173 0.000 2.667 204 L HA 0.269 4.611 4.340 0.003 0.000 0.232 204 L C 1.307 178.088 176.870 -0.149 0.000 1.138 204 L CA -0.155 54.514 54.840 -0.285 0.000 0.921 204 L CB 0.086 41.849 42.059 -0.493 0.000 1.180 204 L HN 0.126 nan 8.230 nan 0.000 0.487 205 K N 0.727 121.083 120.400 -0.074 0.000 2.350 205 K HA 0.373 4.695 4.320 0.003 0.000 0.279 205 K C 1.064 177.658 176.600 -0.010 0.000 1.027 205 K CA 0.620 56.886 56.287 -0.036 0.000 0.969 205 K CB 0.829 33.317 32.500 -0.019 0.000 0.954 205 K HN 0.178 nan 8.250 nan 0.000 0.474 206 G N 1.972 110.771 108.800 -0.001 0.000 2.176 206 G HA2 -0.245 3.717 3.960 0.003 0.000 0.232 206 G HA3 -0.245 3.717 3.960 0.003 0.000 0.232 206 G C -0.236 174.681 174.900 0.029 0.000 0.986 206 G CA -0.067 45.044 45.100 0.017 0.000 0.643 206 G HN 0.526 nan 8.290 nan 0.000 0.522 207 K N -0.430 119.982 120.400 0.019 0.000 2.280 207 K HA 0.730 5.052 4.320 0.003 0.000 0.234 207 K C -0.364 176.247 176.600 0.018 0.000 1.028 207 K CA -0.978 55.334 56.287 0.042 0.000 0.882 207 K CB 1.766 34.299 32.500 0.056 0.000 1.194 207 K HN 0.075 nan 8.250 nan 0.000 0.458 208 K N 1.876 122.295 120.400 0.030 0.000 2.502 208 K HA 0.374 4.695 4.320 0.003 0.000 0.254 208 K C -1.572 174.994 176.600 -0.057 0.000 0.947 208 K CA -0.420 55.836 56.287 -0.052 0.000 0.834 208 K CB 0.663 33.123 32.500 -0.066 0.000 1.112 208 K HN 0.502 nan 8.250 nan 0.000 0.427 209 L N 4.808 125.955 121.223 -0.127 0.000 2.385 209 L HA 0.508 4.849 4.340 0.003 0.000 0.273 209 L C -1.179 175.646 176.870 -0.075 0.000 0.990 209 L CA -1.165 53.693 54.840 0.030 0.000 0.821 209 L CB 1.312 43.412 42.059 0.068 0.000 1.279 209 L HN 0.566 nan 8.230 nan 0.000 0.412 210 Y N 1.613 121.968 120.300 0.092 0.000 2.457 210 Y HA 0.475 5.027 4.550 0.003 0.000 0.333 210 Y C -2.192 173.738 175.900 0.050 0.000 1.119 210 Y CA -3.057 55.036 58.100 -0.011 0.000 1.143 210 Y CB 0.777 39.223 38.460 -0.023 0.000 1.230 210 Y HN 0.355 nan 8.280 nan 0.000 0.469 211 P HA 0.046 nan 4.420 nan 0.000 0.263 211 P C -0.831 176.659 177.300 0.316 0.000 1.195 211 P CA 0.296 63.380 63.100 -0.027 0.000 0.762 211 P CB 0.755 31.919 31.700 -0.894 0.000 0.799 212 V N 4.808 125.006 119.914 0.474 0.000 3.001 212 V HA 0.659 4.780 4.120 0.003 0.000 0.314 212 V C -0.850 175.528 176.094 0.474 0.000 1.099 212 V CA -0.845 61.712 62.300 0.429 0.000 0.989 212 V CB 2.690 34.692 31.823 0.299 0.000 1.040 212 V HN 0.182 nan 8.190 nan 0.000 0.434 213 V N 3.222 123.307 119.914 0.286 0.000 3.087 213 V HA 0.802 4.923 4.120 0.003 0.000 0.306 213 V C -0.707 175.458 176.094 0.119 0.000 1.187 213 V CA -0.152 62.310 62.300 0.269 0.000 0.999 213 V CB 2.669 34.630 31.823 0.230 0.000 1.049 213 V HN 1.111 nan 8.190 nan 0.000 0.431 214 S N 2.169 118.009 115.700 0.234 0.000 2.541 214 S HA 0.971 5.443 4.470 0.003 0.000 0.280 214 S C -0.781 174.022 174.600 0.338 0.000 1.112 214 S CA -0.199 58.111 58.200 0.183 0.000 0.925 214 S CB 2.137 65.427 63.200 0.149 0.000 1.067 214 S HN 1.684 nan 8.310 nan 0.000 0.479 215 A N 1.292 124.286 122.820 0.290 0.000 2.435 215 A HA 0.815 5.136 4.320 0.003 0.000 0.304 215 A C 0.432 178.184 177.584 0.279 0.000 1.064 215 A CA -0.404 51.870 52.037 0.395 0.000 0.727 215 A CB 1.482 20.731 19.000 0.415 0.000 1.284 215 A HN 1.868 nan 8.150 nan 0.000 0.415 216 V N -2.717 117.372 119.914 0.291 0.000 3.604 216 V HA 0.414 4.535 4.120 0.003 0.000 0.277 216 V C 0.196 176.418 176.094 0.214 0.000 1.399 216 V CA -0.037 62.420 62.300 0.262 0.000 1.034 216 V CB -0.289 31.667 31.823 0.221 0.000 0.824 216 V HN 0.874 nan 8.190 nan 0.000 0.439 217 W N 1.144 122.432 121.300 -0.020 0.000 3.042 217 W HA 0.578 5.240 4.660 0.003 0.000 0.337 217 W C 0.135 176.626 176.519 -0.047 0.000 1.086 217 W CA -0.031 57.259 57.345 -0.092 0.000 1.236 217 W CB 1.721 31.106 29.460 -0.125 0.000 1.381 217 W HN 0.613 nan 8.180 nan 0.000 0.472 218 G N 3.617 111.849 108.800 -0.948 0.000 2.760 218 G HA2 -0.263 3.699 3.960 0.003 0.000 0.246 218 G HA3 -0.263 3.699 3.960 0.003 0.000 0.246 218 G C -0.715 173.801 174.900 -0.640 0.000 1.359 218 G CA -0.678 43.780 45.100 -1.070 0.000 0.861 218 G HN 0.816 nan 8.290 nan 0.000 0.541 219 H N 0.590 119.399 119.070 -0.435 0.000 2.588 219 H HA 0.306 4.864 4.556 0.003 0.000 0.223 219 H C 1.458 176.475 175.328 -0.518 0.000 1.804 219 H CA 0.294 56.071 56.048 -0.451 0.000 1.269 219 H CB -0.825 28.744 29.762 -0.322 0.000 1.670 219 H HN 0.829 nan 8.280 nan 0.000 0.539 220 C N 0.807 119.907 119.300 -0.334 0.000 2.652 220 C HA 0.355 4.817 4.460 0.003 0.000 0.412 220 C C 0.627 175.298 174.990 -0.533 0.000 1.294 220 C CA -0.835 58.021 59.018 -0.271 0.000 2.127 220 C CB 0.493 28.197 27.740 -0.060 0.000 2.691 220 C HN 0.589 nan 8.230 nan 0.000 0.615 221 E N 1.030 120.963 120.200 -0.445 0.000 2.185 221 E HA 0.510 4.862 4.350 0.003 0.000 0.261 221 E C -1.211 175.020 176.600 -0.614 0.000 0.879 221 E CA -0.442 55.639 56.400 -0.533 0.000 0.756 221 E CB 1.992 31.564 29.700 -0.213 0.000 1.152 221 E HN 0.616 nan 8.360 nan 0.000 0.416 222 V N 3.283 122.606 119.914 -0.984 0.000 2.313 222 V HA 0.221 4.342 4.120 0.003 0.000 0.278 222 V C 0.138 176.170 176.094 -0.102 0.000 1.017 222 V CA -0.721 61.155 62.300 -0.706 0.000 0.823 222 V CB 1.253 32.411 31.823 -1.108 0.000 1.010 222 V HN 0.649 nan 8.190 nan 0.000 0.443 223 T N 6.493 121.105 114.554 0.096 0.000 2.897 223 T HA 0.564 4.915 4.350 0.003 0.000 0.294 223 T C -0.222 174.643 174.700 0.276 0.000 1.004 223 T CA -0.115 62.130 62.100 0.241 0.000 1.106 223 T CB 1.005 69.961 68.868 0.147 0.000 0.949 223 T HN 0.688 nan 8.240 nan 0.000 0.520 224 M N 3.083 122.751 119.600 0.113 0.000 2.263 224 M HA 0.479 4.961 4.480 0.003 0.000 0.295 224 M C -1.367 174.895 176.300 -0.065 0.000 1.028 224 M CA -0.643 54.620 55.300 -0.063 0.000 0.921 224 M CB 1.577 33.818 32.600 -0.598 0.000 1.601 224 M HN 0.451 nan 8.290 nan 0.000 0.440 225 R N 3.735 124.281 120.500 0.077 0.000 2.360 225 R HA 0.280 4.621 4.340 0.003 0.000 0.318 225 R C -1.541 174.875 176.300 0.194 0.000 0.950 225 R CA -0.757 55.407 56.100 0.107 0.000 0.837 225 R CB 1.639 32.003 30.300 0.107 0.000 1.165 225 R HN 0.686 nan 8.270 nan 0.000 0.458 226 Y N 4.257 124.589 120.300 0.053 0.000 2.632 226 Y HA -0.068 4.484 4.550 0.003 0.000 0.329 226 Y C 0.906 176.851 175.900 0.075 0.000 1.174 226 Y CA 0.416 58.566 58.100 0.083 0.000 1.469 226 Y CB 0.520 38.949 38.460 -0.051 0.000 1.242 226 Y HN 0.565 nan 8.280 nan 0.000 0.540 227 I N 3.920 124.265 120.570 -0.375 0.000 2.499 227 I HA 0.006 4.178 4.170 0.003 0.000 0.243 227 I C 0.491 176.388 176.117 -0.367 0.000 1.085 227 I CA 0.837 61.983 61.300 -0.258 0.000 1.422 227 I CB -0.442 37.458 38.000 -0.166 0.000 1.165 227 I HN 0.596 nan 8.210 nan 0.000 0.440 228 N N -0.966 117.359 118.700 -0.625 0.000 3.355 228 N HA 0.453 5.195 4.740 0.003 0.000 0.238 228 N C -0.962 174.313 175.510 -0.392 0.000 1.466 228 N CA -0.155 52.632 53.050 -0.438 0.000 0.882 228 N CB 2.132 40.517 38.487 -0.170 0.000 1.406 228 N HN 0.164 nan 8.380 nan 0.000 0.500 229 G N 0.186 108.944 108.800 -0.069 0.000 2.667 229 G HA2 0.666 4.627 3.960 0.003 0.000 0.298 229 G HA3 0.666 4.627 3.960 0.003 0.000 0.298 229 G C -1.607 173.215 174.900 -0.130 0.000 1.377 229 G CA -0.410 44.626 45.100 -0.107 0.000 0.964 229 G HN 0.311 nan 8.290 nan 0.000 0.493 230 L N 1.743 122.817 121.223 -0.247 0.000 2.318 230 L HA 0.504 4.845 4.340 0.003 0.000 0.277 230 L C 0.665 177.435 176.870 -0.168 0.000 1.008 230 L CA -0.730 54.017 54.840 -0.155 0.000 0.846 230 L CB 1.181 43.155 42.059 -0.141 0.000 1.220 230 L HN 0.775 nan 8.230 nan 0.000 0.423 231 D N 4.119 124.478 120.400 -0.069 0.000 2.339 231 D HA 0.522 5.164 4.640 0.003 0.000 0.245 231 D C -2.233 174.053 176.300 -0.022 0.000 1.115 231 D CA -1.142 52.848 54.000 -0.018 0.000 0.917 231 D CB 0.234 41.062 40.800 0.045 0.000 1.192 231 D HN 0.311 nan 8.370 nan 0.000 0.428 232 P HA 0.265 nan 4.420 nan 0.000 0.274 232 P C 0.281 177.581 177.300 -0.000 0.000 1.246 232 P CA -0.488 62.606 63.100 -0.010 0.000 0.795 232 P CB 0.504 32.202 31.700 -0.004 0.000 1.006 233 E N 0.000 120.198 120.200 -0.004 0.000 2.725 233 E HA 0.000 4.352 4.350 0.003 0.000 0.291 233 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 233 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440