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 3e24_1_A DATA FIRST_RESID 35 DATA SEQUENCE PHYLFIGCSD SRVPAEKLTN LEPGELFVHR NVANQVIHTD FNCLSVVQYA DATA SEQUENCE VDVLKIEHII ICGHTNCGGI HAAMADKDLG LINNWLLHIR DIWFKHGHLL DATA SEQUENCE GKLSPEKRAD MLTKINVAEQ VYNLGRTSIV KSAWERGQKL SLHGWVYDVN DATA SEQUENCE DGFLVDQGVM ATSRETLEIS YRNAIARLSI LDEENI 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 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P C 0.000 177.045 177.300 -0.424 0.000 1.155 35 P CA 0.000 62.959 63.100 -0.236 0.000 0.800 35 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 36 H N -0.393 118.688 119.070 0.018 0.000 2.893 36 H HA 0.319 4.875 4.556 -0.000 0.000 0.270 36 H C -0.623 174.459 175.328 -0.411 0.000 1.095 36 H CA 0.084 55.995 56.048 -0.228 0.000 1.186 36 H CB 0.501 30.056 29.762 -0.345 0.000 1.562 36 H HN 0.267 nan 8.280 nan 0.000 0.536 37 Y N 0.768 121.204 120.300 0.227 0.000 2.386 37 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 37 Y C -1.018 175.022 175.900 0.233 0.000 1.002 37 Y CA -1.304 56.934 58.100 0.230 0.000 1.068 37 Y CB 1.800 40.374 38.460 0.191 0.000 1.203 37 Y HN -0.063 nan 8.280 nan 0.000 0.443 38 L N 4.723 126.156 121.223 0.350 0.000 2.275 38 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 38 L C -1.616 175.428 176.870 0.290 0.000 1.046 38 L CA -0.545 54.504 54.840 0.349 0.000 0.805 38 L CB 0.346 42.579 42.059 0.290 0.000 1.193 38 L HN 0.561 nan 8.230 nan 0.000 0.426 39 F N 6.246 126.267 119.950 0.118 0.000 2.449 39 F HA 0.631 5.158 4.527 -0.000 0.000 0.342 39 F C -0.682 175.140 175.800 0.038 0.000 1.127 39 F CA -0.641 57.380 58.000 0.035 0.000 0.975 39 F CB 1.042 40.048 39.000 0.010 0.000 1.146 39 F HN 0.366 nan 8.300 nan 0.000 0.444 40 I N 6.392 126.738 120.570 -0.372 0.000 2.359 40 I HA 0.498 4.668 4.170 -0.000 0.000 0.284 40 I C 0.338 176.221 176.117 -0.391 0.000 1.018 40 I CA -0.385 60.812 61.300 -0.172 0.000 1.173 40 I CB 1.032 39.001 38.000 -0.052 0.000 1.326 40 I HN 0.722 nan 8.210 nan 0.000 0.462 41 G N 4.142 112.867 108.800 -0.125 0.000 2.788 41 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 41 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 41 G C -1.340 173.583 174.900 0.038 0.000 1.305 41 G CA -0.496 44.597 45.100 -0.011 0.000 1.005 41 G HN 0.586 nan 8.290 nan 0.000 0.496 42 C N -0.211 119.125 119.300 0.060 0.000 2.401 42 C HA 0.541 5.000 4.460 -0.000 0.000 0.365 42 C C 2.134 177.126 174.990 0.003 0.000 1.250 42 C CA -0.167 58.892 59.018 0.069 0.000 2.131 42 C CB 0.710 28.561 27.740 0.184 0.000 2.445 42 C HN 0.679 nan 8.230 nan 0.000 0.550 43 S N 2.573 118.272 115.700 -0.001 0.000 2.442 43 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 43 S C 1.360 175.949 174.600 -0.018 0.000 1.007 43 S CA 1.489 59.668 58.200 -0.036 0.000 0.965 43 S CB -0.220 62.946 63.200 -0.058 0.000 0.773 43 S HN 0.832 nan 8.310 nan 0.000 0.504 44 D N 1.553 121.970 120.400 0.030 0.000 2.097 44 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 44 D C 1.201 177.460 176.300 -0.069 0.000 0.984 44 D CA 0.587 54.616 54.000 0.048 0.000 0.826 44 D CB -0.580 40.357 40.800 0.228 0.000 0.973 44 D HN 0.355 nan 8.370 nan 0.000 0.460 45 S N 0.894 116.436 115.700 -0.263 0.000 2.575 45 S HA -0.063 4.407 4.470 -0.000 0.000 0.295 45 S C 1.125 175.611 174.600 -0.190 0.000 1.267 45 S CA -0.143 57.805 58.200 -0.419 0.000 1.074 45 S CB 0.585 63.528 63.200 -0.429 0.000 0.829 45 S HN 0.012 nan 8.310 nan 0.000 0.497 46 R N 2.994 123.410 120.500 -0.140 0.000 2.290 46 R HA 0.165 4.505 4.340 -0.000 0.000 0.197 46 R C -0.080 176.150 176.300 -0.116 0.000 0.913 46 R CA 0.226 56.273 56.100 -0.087 0.000 1.040 46 R CB -0.378 29.906 30.300 -0.027 0.000 0.992 46 R HN 0.555 nan 8.270 nan 0.000 0.500 47 V N 4.206 124.009 119.914 -0.185 0.000 2.408 47 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 47 V C -2.127 173.813 176.094 -0.257 0.000 1.047 47 V CA -1.967 60.189 62.300 -0.239 0.000 0.937 47 V CB 0.837 32.406 31.823 -0.423 0.000 0.999 47 V HN -0.036 nan 8.190 nan 0.000 0.472 48 P HA 0.150 nan 4.420 nan 0.000 0.269 48 P C 0.874 177.948 177.300 -0.376 0.000 1.209 48 P CA -0.043 62.904 63.100 -0.256 0.000 0.776 48 P CB 0.789 32.376 31.700 -0.190 0.000 0.876 49 A N 2.487 124.952 122.820 -0.592 0.000 2.042 49 A HA -0.274 4.045 4.320 -0.000 0.000 0.222 49 A C 1.943 179.234 177.584 -0.488 0.000 1.167 49 A CA 1.833 53.308 52.037 -0.937 0.000 0.649 49 A CB -1.028 17.067 19.000 -1.509 0.000 0.809 49 A HN 0.532 nan 8.150 nan 0.000 0.457 50 E N -0.301 119.708 120.200 -0.319 0.000 2.085 50 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 50 E C 2.028 178.522 176.600 -0.178 0.000 0.994 50 E CA 1.691 57.970 56.400 -0.201 0.000 0.801 50 E CB -0.187 29.427 29.700 -0.144 0.000 0.743 50 E HN 0.583 nan 8.360 nan 0.000 0.453 51 K N 0.134 120.420 120.400 -0.190 0.000 2.001 51 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 51 K C 1.797 178.303 176.600 -0.157 0.000 1.048 51 K CA 0.986 57.177 56.287 -0.160 0.000 0.932 51 K CB -0.184 32.218 32.500 -0.165 0.000 0.715 51 K HN 0.096 nan 8.250 nan 0.000 0.437 52 L N 0.206 121.321 121.223 -0.181 0.000 2.376 52 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 52 L C 1.802 178.683 176.870 0.018 0.000 1.133 52 L CA 1.465 56.258 54.840 -0.078 0.000 0.816 52 L CB -0.653 41.393 42.059 -0.021 0.000 0.933 52 L HN 0.376 nan 8.230 nan 0.000 0.449 53 T N -5.413 109.114 114.554 -0.045 0.000 2.971 53 T HA 0.032 4.382 4.350 -0.000 0.000 0.252 53 T C 1.117 175.748 174.700 -0.116 0.000 1.022 53 T CA 0.276 62.359 62.100 -0.029 0.000 0.980 53 T CB -0.075 68.734 68.868 -0.097 0.000 1.044 53 T HN 0.421 nan 8.240 nan 0.000 0.501 54 N N 0.204 118.831 118.700 -0.121 0.000 2.828 54 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 54 N C -0.662 174.789 175.510 -0.098 0.000 1.044 54 N CA 0.138 53.123 53.050 -0.108 0.000 0.851 54 N CB -1.414 37.011 38.487 -0.103 0.000 1.136 54 N HN 0.512 nan 8.380 nan 0.000 0.572 55 L N 1.166 122.317 121.223 -0.120 0.000 2.439 55 L HA 0.301 4.641 4.340 -0.000 0.000 0.261 55 L C 0.759 177.601 176.870 -0.046 0.000 1.153 55 L CA -0.429 54.357 54.840 -0.090 0.000 0.808 55 L CB 0.630 42.600 42.059 -0.147 0.000 1.126 55 L HN 0.096 nan 8.230 nan 0.000 0.460 56 E N 1.814 122.013 120.200 -0.000 0.000 2.366 56 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 56 E C -2.279 174.329 176.600 0.013 0.000 1.051 56 E CA -1.463 54.941 56.400 0.007 0.000 0.884 56 E CB 0.195 29.912 29.700 0.028 0.000 1.006 56 E HN 0.215 nan 8.360 nan 0.000 0.417 57 P HA 0.046 nan 4.420 nan 0.000 0.261 57 P C 0.538 177.855 177.300 0.028 0.000 1.183 57 P CA 1.016 64.118 63.100 0.003 0.000 0.761 57 P CB 0.621 32.316 31.700 -0.008 0.000 0.785 58 G N 2.924 111.750 108.800 0.044 0.000 2.481 58 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.200 58 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.200 58 G C 1.034 175.976 174.900 0.071 0.000 1.012 58 G CA -0.149 44.982 45.100 0.053 0.000 0.676 58 G HN 0.504 nan 8.290 nan 0.000 0.488 59 E N -0.131 120.138 120.200 0.114 0.000 2.371 59 E HA 0.302 4.652 4.350 -0.000 0.000 0.194 59 E C 0.565 177.329 176.600 0.273 0.000 1.012 59 E CA 0.088 56.615 56.400 0.212 0.000 0.860 59 E CB 0.077 29.977 29.700 0.332 0.000 0.811 59 E HN 0.477 nan 8.360 nan 0.000 0.502 60 L N 1.168 122.505 121.223 0.190 0.000 2.296 60 L HA 0.330 4.669 4.340 -0.000 0.000 0.286 60 L C -0.693 176.332 176.870 0.259 0.000 1.023 60 L CA -0.849 54.121 54.840 0.216 0.000 0.812 60 L CB 1.071 43.174 42.059 0.073 0.000 1.223 60 L HN -0.049 nan 8.230 nan 0.000 0.421 61 F N 4.169 124.197 119.950 0.129 0.000 2.415 61 F HA 0.601 5.128 4.527 -0.000 0.000 0.348 61 F C -0.513 175.388 175.800 0.169 0.000 1.119 61 F CA -0.603 57.471 58.000 0.123 0.000 1.069 61 F CB 1.328 40.393 39.000 0.107 0.000 1.124 61 F HN 0.011 nan 8.300 nan 0.000 0.472 62 V N 5.937 125.716 119.914 -0.224 0.000 2.531 62 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 62 V C -1.167 174.867 176.094 -0.101 0.000 1.034 62 V CA -0.764 61.511 62.300 -0.041 0.000 0.865 62 V CB 1.597 33.416 31.823 -0.008 0.000 0.995 62 V HN 0.773 nan 8.190 nan 0.000 0.424 63 H N 4.814 123.849 119.070 -0.059 0.000 2.495 63 H HA 0.731 5.287 4.556 -0.000 0.000 0.348 63 H C -0.487 174.852 175.328 0.017 0.000 1.113 63 H CA -0.590 55.425 56.048 -0.054 0.000 1.195 63 H CB 1.216 30.954 29.762 -0.041 0.000 1.521 63 H HN 0.568 nan 8.280 nan 0.000 0.509 64 R N 3.743 123.869 120.500 -0.622 0.000 2.532 64 R HA 0.308 4.647 4.340 -0.000 0.000 0.297 64 R C -1.098 174.908 176.300 -0.490 0.000 0.984 64 R CA -1.019 54.847 56.100 -0.390 0.000 0.884 64 R CB 1.397 31.591 30.300 -0.176 0.000 1.182 64 R HN 0.908 nan 8.270 nan 0.000 0.442 65 N N -0.945 117.618 118.700 -0.228 0.000 2.853 65 N HA 0.198 4.938 4.740 -0.000 0.000 0.258 65 N C -1.149 174.387 175.510 0.044 0.000 1.444 65 N CA -0.859 52.130 53.050 -0.101 0.000 0.837 65 N CB 0.961 39.513 38.487 0.109 0.000 1.489 65 N HN 0.093 nan 8.380 nan 0.000 0.529 66 V N 0.568 120.507 119.914 0.042 0.000 2.425 66 V HA 0.428 4.548 4.120 -0.000 0.000 0.276 66 V C 1.065 177.378 176.094 0.365 0.000 1.017 66 V CA 0.685 63.080 62.300 0.158 0.000 1.062 66 V CB -0.669 31.178 31.823 0.040 0.000 0.997 66 V HN 1.211 nan 8.190 nan 0.000 0.476 67 A N 5.300 128.265 122.820 0.242 0.000 2.945 67 A HA -0.192 4.128 4.320 -0.000 0.000 0.251 67 A C 0.909 178.599 177.584 0.176 0.000 1.355 67 A CA 0.652 52.810 52.037 0.202 0.000 0.905 67 A CB -2.196 16.917 19.000 0.189 0.000 1.104 67 A HN 2.003 nan 8.150 nan 0.000 0.733 68 N N -1.706 117.102 118.700 0.182 0.000 2.686 68 N HA -0.240 4.499 4.740 -0.000 0.000 0.261 68 N C -0.257 175.314 175.510 0.102 0.000 1.001 68 N CA 1.553 54.679 53.050 0.126 0.000 0.764 68 N CB -1.488 37.041 38.487 0.070 0.000 0.898 68 N HN 0.926 nan 8.380 nan 0.000 0.544 69 Q N -0.031 119.857 119.800 0.145 0.000 2.230 69 Q HA 0.540 4.879 4.340 -0.000 0.000 0.248 69 Q C -0.063 175.933 176.000 -0.006 0.000 0.915 69 Q CA -0.768 55.041 55.803 0.011 0.000 0.900 69 Q CB 2.140 30.790 28.738 -0.146 0.000 1.229 69 Q HN 0.238 nan 8.270 nan 0.000 0.439 70 V N 3.928 123.779 119.914 -0.106 0.000 2.250 70 V HA 0.282 4.401 4.120 -0.000 0.000 0.268 70 V C -0.098 175.834 176.094 -0.271 0.000 1.043 70 V CA -0.346 61.874 62.300 -0.132 0.000 0.814 70 V CB 0.266 32.031 31.823 -0.097 0.000 1.072 70 V HN 0.654 nan 8.190 nan 0.000 0.451 71 I N 3.778 124.132 120.570 -0.360 0.000 2.529 71 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 71 I C 1.754 177.676 176.117 -0.324 0.000 1.082 71 I CA -0.354 60.611 61.300 -0.559 0.000 1.406 71 I CB 0.814 38.363 38.000 -0.751 0.000 1.405 71 I HN 0.606 nan 8.210 nan 0.000 0.548 72 H N 3.464 122.409 119.070 -0.209 0.000 2.390 72 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 72 H C 1.578 176.834 175.328 -0.119 0.000 1.106 72 H CA 1.994 57.958 56.048 -0.141 0.000 1.297 72 H CB -0.300 29.401 29.762 -0.101 0.000 1.375 72 H HN 0.671 nan 8.280 nan 0.000 0.509 73 T N -1.755 112.810 114.554 0.018 0.000 3.228 73 T HA 0.086 4.436 4.350 -0.000 0.000 0.278 73 T C 0.057 174.778 174.700 0.036 0.000 1.014 73 T CA -0.503 61.610 62.100 0.021 0.000 0.904 73 T CB 0.089 68.994 68.868 0.063 0.000 1.110 73 T HN -0.033 nan 8.240 nan 0.000 0.541 74 D N 0.853 121.255 120.400 0.003 0.000 2.352 74 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 74 D C 0.531 176.885 176.300 0.091 0.000 1.224 74 D CA -1.079 52.976 54.000 0.091 0.000 0.879 74 D CB 0.072 40.931 40.800 0.099 0.000 1.057 74 D HN 0.185 nan 8.370 nan 0.000 0.491 75 F N 3.597 123.573 119.950 0.043 0.000 2.171 75 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 75 F C 2.127 177.930 175.800 0.006 0.000 1.090 75 F CA 0.895 58.907 58.000 0.020 0.000 1.293 75 F CB 0.047 39.061 39.000 0.024 0.000 1.013 75 F HN 0.423 nan 8.300 nan 0.000 0.486 76 N N 0.256 119.110 118.700 0.258 0.000 2.006 76 N HA -0.272 4.468 4.740 -0.000 0.000 0.196 76 N C 2.218 177.716 175.510 -0.021 0.000 1.057 76 N CA 1.988 55.128 53.050 0.149 0.000 0.853 76 N CB -1.133 37.455 38.487 0.168 0.000 1.051 76 N HN 0.427 nan 8.380 nan 0.000 0.423 77 C N 1.047 120.269 119.300 -0.130 0.000 2.429 77 C HA 0.067 4.527 4.460 -0.000 0.000 0.277 77 C C 2.879 177.751 174.990 -0.197 0.000 1.262 77 C CA 0.183 58.975 59.018 -0.375 0.000 1.733 77 C CB -1.419 26.156 27.740 -0.276 0.000 2.010 77 C HN 0.476 nan 8.230 nan 0.000 0.483 78 L N 1.484 122.627 121.223 -0.133 0.000 2.046 78 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 78 L C 2.857 179.653 176.870 -0.124 0.000 1.077 78 L CA 2.514 57.263 54.840 -0.152 0.000 0.747 78 L CB -1.251 40.672 42.059 -0.227 0.000 0.896 78 L HN 0.635 nan 8.230 nan 0.000 0.432 79 S N -1.074 114.576 115.700 -0.084 0.000 2.383 79 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 79 S C 2.009 176.662 174.600 0.088 0.000 1.026 79 S CA 0.913 59.118 58.200 0.008 0.000 0.981 79 S CB -0.794 62.487 63.200 0.135 0.000 0.818 79 S HN 0.157 nan 8.310 nan 0.000 0.472 80 V N 1.861 121.821 119.914 0.076 0.000 2.282 80 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 80 V C 2.674 178.908 176.094 0.234 0.000 1.057 80 V CA 1.914 64.334 62.300 0.201 0.000 1.032 80 V CB -0.767 31.077 31.823 0.035 0.000 0.645 80 V HN 0.473 nan 8.190 nan 0.000 0.447 81 V N -0.355 119.600 119.914 0.069 0.000 2.358 81 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 81 V C 2.473 178.571 176.094 0.007 0.000 1.047 81 V CA 2.150 64.466 62.300 0.025 0.000 1.035 81 V CB -0.644 31.145 31.823 -0.057 0.000 0.658 81 V HN 0.581 nan 8.190 nan 0.000 0.452 82 Q N -0.656 119.146 119.800 0.003 0.000 2.084 82 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 82 Q C 2.224 178.252 176.000 0.046 0.000 0.978 82 Q CA 2.085 57.883 55.803 -0.009 0.000 0.844 82 Q CB -0.343 28.380 28.738 -0.025 0.000 0.898 82 Q HN 0.718 nan 8.270 nan 0.000 0.426 83 Y N 0.720 121.003 120.300 -0.028 0.000 2.145 83 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 83 Y C 2.235 178.060 175.900 -0.125 0.000 1.145 83 Y CA 1.838 59.910 58.100 -0.048 0.000 1.148 83 Y CB -0.700 37.770 38.460 0.018 0.000 0.981 83 Y HN 0.175 nan 8.280 nan 0.000 0.507 84 A N -0.704 122.049 122.820 -0.113 0.000 1.883 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 84 A C 2.348 179.797 177.584 -0.225 0.000 1.186 84 A CA 2.434 54.315 52.037 -0.259 0.000 0.624 84 A CB -1.310 17.692 19.000 0.004 0.000 0.822 84 A HN 0.340 nan 8.150 nan 0.000 0.444 85 V N 0.064 119.892 119.914 -0.143 0.000 2.331 85 V HA -0.128 3.992 4.120 -0.000 0.000 0.242 85 V C 2.009 178.015 176.094 -0.145 0.000 1.034 85 V CA 2.097 64.312 62.300 -0.142 0.000 1.027 85 V CB -0.677 31.062 31.823 -0.140 0.000 0.667 85 V HN 0.475 nan 8.190 nan 0.000 0.457 86 D N -0.400 119.923 120.400 -0.128 0.000 2.213 86 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 86 D C 1.919 178.141 176.300 -0.130 0.000 0.961 86 D CA 0.959 54.895 54.000 -0.106 0.000 0.853 86 D CB 0.246 41.006 40.800 -0.066 0.000 0.967 86 D HN 0.336 nan 8.370 nan 0.000 0.496 87 V N 0.206 119.998 119.914 -0.204 0.000 2.743 87 V HA 0.058 4.178 4.120 -0.000 0.000 0.237 87 V C 2.230 178.123 176.094 -0.335 0.000 1.113 87 V CA 0.357 62.509 62.300 -0.247 0.000 1.141 87 V CB -0.064 31.598 31.823 -0.269 0.000 0.873 87 V HN 0.074 nan 8.190 nan 0.000 0.486 88 L N 0.011 120.935 121.223 -0.499 0.000 2.478 88 L HA 0.107 4.447 4.340 -0.000 0.000 0.223 88 L C 0.853 177.551 176.870 -0.287 0.000 1.140 88 L CA 0.259 54.826 54.840 -0.454 0.000 0.842 88 L CB -0.286 41.390 42.059 -0.639 0.000 0.953 88 L HN 0.291 nan 8.230 nan 0.000 0.452 89 K N 0.392 120.653 120.400 -0.231 0.000 3.035 89 K HA -0.179 4.141 4.320 -0.000 0.000 0.262 89 K C -0.015 176.497 176.600 -0.146 0.000 1.024 89 K CA 0.725 56.917 56.287 -0.158 0.000 0.748 89 K CB -2.352 30.078 32.500 -0.118 0.000 1.247 89 K HN 0.341 nan 8.250 nan 0.000 0.482 90 I N 1.049 121.516 120.570 -0.172 0.000 2.648 90 I HA -0.100 4.070 4.170 -0.000 0.000 0.284 90 I C 1.609 177.641 176.117 -0.141 0.000 1.153 90 I CA 0.670 61.888 61.300 -0.137 0.000 1.426 90 I CB 0.373 38.306 38.000 -0.111 0.000 1.381 90 I HN 0.153 nan 8.210 nan 0.000 0.571 91 E N 4.340 124.415 120.200 -0.209 0.000 2.498 91 E HA 0.140 4.490 4.350 -0.000 0.000 0.203 91 E C -0.628 175.665 176.600 -0.512 0.000 1.013 91 E CA 0.089 56.274 56.400 -0.357 0.000 0.927 91 E CB 0.449 29.880 29.700 -0.449 0.000 1.012 91 E HN 0.508 nan 8.360 nan 0.000 0.482 92 H N 0.134 119.214 119.070 0.018 0.000 2.782 92 H HA 0.407 4.963 4.556 -0.000 0.000 0.347 92 H C -0.595 174.830 175.328 0.162 0.000 1.038 92 H CA -0.527 55.615 56.048 0.156 0.000 1.255 92 H CB 1.622 31.500 29.762 0.192 0.000 1.623 92 H HN -0.057 nan 8.280 nan 0.000 0.525 93 I N 4.527 125.264 120.570 0.279 0.000 2.406 93 I HA 0.318 4.487 4.170 -0.000 0.000 0.290 93 I C -0.116 176.062 176.117 0.101 0.000 0.999 93 I CA -0.554 60.838 61.300 0.154 0.000 1.124 93 I CB 1.837 39.869 38.000 0.055 0.000 1.289 93 I HN 0.322 nan 8.210 nan 0.000 0.441 94 I N 7.040 127.572 120.570 -0.063 0.000 2.355 94 I HA 0.410 4.579 4.170 -0.000 0.000 0.288 94 I C -0.275 175.557 176.117 -0.474 0.000 0.999 94 I CA -0.433 60.639 61.300 -0.381 0.000 1.163 94 I CB 1.552 39.179 38.000 -0.622 0.000 1.316 94 I HN 0.378 nan 8.210 nan 0.000 0.454 95 I N 5.859 126.198 120.570 -0.385 0.000 2.315 95 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 95 I C -0.388 175.527 176.117 -0.337 0.000 1.006 95 I CA -0.280 60.820 61.300 -0.334 0.000 1.265 95 I CB 1.377 39.291 38.000 -0.143 0.000 1.387 95 I HN 0.571 nan 8.210 nan 0.000 0.475 96 C N 6.254 125.316 119.300 -0.397 0.000 2.316 96 C HA 0.762 5.222 4.460 -0.000 0.000 0.324 96 C C 0.720 175.737 174.990 0.045 0.000 1.226 96 C CA -0.252 58.697 59.018 -0.115 0.000 1.450 96 C CB -0.236 27.461 27.740 -0.073 0.000 2.123 96 C HN 0.953 nan 8.230 nan 0.000 0.454 97 G N 3.169 112.060 108.800 0.152 0.000 2.537 97 G HA2 0.747 4.707 3.960 -0.000 0.000 0.297 97 G HA3 0.747 4.707 3.960 -0.000 0.000 0.297 97 G C -0.973 174.147 174.900 0.367 0.000 1.310 97 G CA -0.284 44.954 45.100 0.231 0.000 1.027 97 G HN 1.063 nan 8.290 nan 0.000 0.505 98 H N -3.503 115.649 119.070 0.137 0.000 3.042 98 H HA 0.603 5.158 4.556 -0.000 0.000 0.346 98 H C -0.223 175.162 175.328 0.094 0.000 1.294 98 H CA -0.570 55.587 56.048 0.182 0.000 1.141 98 H CB 0.896 30.817 29.762 0.265 0.000 1.872 98 H HN 0.690 nan 8.280 nan 0.000 0.541 99 T N -0.465 114.082 114.554 -0.012 0.000 2.868 99 T HA 0.129 4.478 4.350 -0.000 0.000 0.292 99 T C 0.642 175.263 174.700 -0.132 0.000 1.028 99 T CA -0.157 61.881 62.100 -0.104 0.000 1.059 99 T CB 0.528 69.376 68.868 -0.033 0.000 0.991 99 T HN 1.044 nan 8.240 nan 0.000 0.531 100 N N -0.586 118.055 118.700 -0.099 0.000 2.727 100 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 100 N C -0.629 174.858 175.510 -0.038 0.000 1.040 100 N CA 0.015 53.101 53.050 0.060 0.000 0.712 100 N CB -1.157 37.404 38.487 0.124 0.000 0.912 100 N HN 0.843 nan 8.380 nan 0.000 0.545 101 C N 0.550 119.654 119.300 -0.326 0.000 2.303 101 C HA 0.528 4.988 4.460 -0.000 0.000 0.341 101 C C 2.182 177.151 174.990 -0.035 0.000 1.244 101 C CA 0.168 58.987 59.018 -0.333 0.000 1.765 101 C CB -0.236 27.197 27.740 -0.513 0.000 2.379 101 C HN 0.583 nan 8.230 nan 0.000 0.530 102 G N 4.370 113.262 108.800 0.153 0.000 2.442 102 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.219 102 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.219 102 G C 1.562 176.545 174.900 0.139 0.000 1.141 102 G CA 1.114 46.329 45.100 0.192 0.000 0.763 102 G HN 1.026 nan 8.290 nan 0.000 0.554 103 G N 0.989 109.854 108.800 0.109 0.000 2.421 103 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 103 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 103 G C 1.667 176.609 174.900 0.069 0.000 1.171 103 G CA 0.829 45.998 45.100 0.116 0.000 0.775 103 G HN 0.314 nan 8.290 nan 0.000 0.543 104 I N 0.787 121.339 120.570 -0.031 0.000 2.142 104 I HA -0.131 4.039 4.170 -0.000 0.000 0.240 104 I C 2.530 178.573 176.117 -0.123 0.000 1.078 104 I CA 1.225 62.449 61.300 -0.126 0.000 1.343 104 I CB -1.322 36.512 38.000 -0.276 0.000 1.046 104 I HN 0.214 nan 8.210 nan 0.000 0.405 105 H N 0.939 119.984 119.070 -0.042 0.000 2.319 105 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 105 H C 2.267 177.599 175.328 0.006 0.000 1.097 105 H CA 1.831 57.857 56.048 -0.036 0.000 1.285 105 H CB -0.342 29.406 29.762 -0.023 0.000 1.368 105 H HN 0.335 nan 8.280 nan 0.000 0.495 106 A N 1.120 124.036 122.820 0.161 0.000 1.902 106 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 106 A C 2.746 180.410 177.584 0.133 0.000 1.181 106 A CA 1.751 53.868 52.037 0.133 0.000 0.623 106 A CB -0.860 18.214 19.000 0.125 0.000 0.818 106 A HN 0.446 nan 8.150 nan 0.000 0.443 107 A N -0.491 122.403 122.820 0.124 0.000 1.917 107 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 107 A C 2.261 179.962 177.584 0.194 0.000 1.182 107 A CA 2.055 54.180 52.037 0.147 0.000 0.633 107 A CB -0.537 18.533 19.000 0.116 0.000 0.819 107 A HN 0.551 nan 8.150 nan 0.000 0.448 108 M N -1.019 118.650 119.600 0.116 0.000 2.236 108 M HA -0.016 4.464 4.480 -0.000 0.000 0.266 108 M C 2.445 178.892 176.300 0.246 0.000 1.070 108 M CA 1.108 56.488 55.300 0.135 0.000 1.137 108 M CB -0.219 32.270 32.600 -0.185 0.000 1.378 108 M HN 0.459 nan 8.290 nan 0.000 0.426 109 A N -0.407 122.513 122.820 0.167 0.000 1.969 109 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 109 A C 0.922 178.600 177.584 0.158 0.000 1.169 109 A CA 1.381 53.507 52.037 0.147 0.000 0.635 109 A CB -0.470 18.594 19.000 0.106 0.000 0.810 109 A HN 0.566 nan 8.150 nan 0.000 0.445 110 D N -1.476 119.026 120.400 0.170 0.000 2.689 110 D HA -0.138 4.502 4.640 -0.000 0.000 0.237 110 D C 0.054 176.420 176.300 0.111 0.000 1.148 110 D CA 1.134 55.227 54.000 0.155 0.000 0.656 110 D CB -1.455 39.453 40.800 0.181 0.000 1.050 110 D HN 0.591 nan 8.370 nan 0.000 0.426 111 K N -0.105 120.353 120.400 0.097 0.000 2.127 111 K HA 0.332 4.652 4.320 -0.000 0.000 0.240 111 K C -0.036 176.606 176.600 0.070 0.000 1.024 111 K CA -0.669 55.663 56.287 0.075 0.000 0.918 111 K CB 0.540 33.079 32.500 0.065 0.000 1.108 111 K HN -0.017 nan 8.250 nan 0.000 0.485 112 D N 2.416 122.849 120.400 0.056 0.000 2.551 112 D HA 0.049 4.689 4.640 -0.000 0.000 0.223 112 D C 0.471 176.801 176.300 0.050 0.000 1.144 112 D CA 0.313 54.344 54.000 0.051 0.000 1.025 112 D CB -0.017 40.807 40.800 0.041 0.000 1.085 112 D HN 0.319 nan 8.370 nan 0.000 0.506 113 L N 0.282 121.540 121.223 0.060 0.000 2.492 113 L HA 0.149 4.489 4.340 -0.000 0.000 0.223 113 L C 1.550 178.451 176.870 0.051 0.000 1.132 113 L CA 0.204 55.078 54.840 0.056 0.000 0.850 113 L CB -0.311 41.789 42.059 0.068 0.000 0.966 113 L HN 0.461 nan 8.230 nan 0.000 0.454 114 G N 0.292 109.125 108.800 0.053 0.000 2.475 114 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.223 114 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.223 114 G C 0.198 175.135 174.900 0.061 0.000 1.201 114 G CA -0.036 45.093 45.100 0.049 0.000 0.962 114 G HN -0.014 nan 8.290 nan 0.000 0.586 115 L N 0.371 121.627 121.223 0.056 0.000 2.043 115 L HA 0.048 4.387 4.340 -0.000 0.000 0.212 115 L C 2.721 179.654 176.870 0.106 0.000 1.075 115 L CA 3.076 57.958 54.840 0.070 0.000 0.752 115 L CB -0.716 41.373 42.059 0.050 0.000 0.891 115 L HN 0.812 nan 8.230 nan 0.000 0.432 116 I N -0.068 120.559 120.570 0.095 0.000 2.423 116 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 116 I C 2.031 178.270 176.117 0.202 0.000 1.151 116 I CA 1.255 62.639 61.300 0.139 0.000 1.421 116 I CB -0.619 37.434 38.000 0.088 0.000 1.079 116 I HN 0.379 nan 8.210 nan 0.000 0.431 117 N N 1.119 119.908 118.700 0.149 0.000 2.137 117 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 117 N C 1.548 177.149 175.510 0.152 0.000 1.017 117 N CA 1.489 54.624 53.050 0.142 0.000 0.859 117 N CB -0.458 38.091 38.487 0.103 0.000 1.002 117 N HN 0.487 nan 8.380 nan 0.000 0.428 118 N N -0.451 118.345 118.700 0.160 0.000 2.142 118 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 118 N C 1.606 177.243 175.510 0.211 0.000 1.023 118 N CA 0.579 53.716 53.050 0.145 0.000 0.852 118 N CB -0.421 38.151 38.487 0.142 0.000 0.998 118 N HN 0.466 nan 8.380 nan 0.000 0.424 119 W N 2.337 123.702 121.300 0.108 0.000 2.338 119 W HA -0.069 4.591 4.660 -0.000 0.000 0.304 119 W C 1.425 178.055 176.519 0.186 0.000 1.212 119 W CA 0.800 58.242 57.345 0.162 0.000 1.264 119 W CB -0.160 29.367 29.460 0.111 0.000 1.142 119 W HN 0.015 nan 8.180 nan 0.000 0.512 120 L N 0.550 121.949 121.223 0.292 0.000 2.478 120 L HA -0.149 4.191 4.340 -0.000 0.000 0.223 120 L C 2.385 179.319 176.870 0.106 0.000 1.140 120 L CA 0.115 55.068 54.840 0.188 0.000 0.842 120 L CB -0.744 41.446 42.059 0.218 0.000 0.953 120 L HN -0.053 nan 8.230 nan 0.000 0.452 121 L N -0.683 120.571 121.223 0.051 0.000 2.191 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 121 L C 2.635 179.458 176.870 -0.078 0.000 1.103 121 L CA 0.885 55.714 54.840 -0.018 0.000 0.769 121 L CB -0.617 41.386 42.059 -0.093 0.000 0.908 121 L HN 0.417 nan 8.230 nan 0.000 0.438 122 H N -0.569 118.467 119.070 -0.057 0.000 2.457 122 H HA -0.085 4.470 4.556 -0.000 0.000 0.294 122 H C 2.193 177.505 175.328 -0.027 0.000 1.064 122 H CA 1.117 57.111 56.048 -0.089 0.000 1.330 122 H CB 0.358 29.977 29.762 -0.239 0.000 1.395 122 H HN 0.275 nan 8.280 nan 0.000 0.541 123 I N 0.772 121.404 120.570 0.105 0.000 2.333 123 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 123 I C 2.388 178.600 176.117 0.159 0.000 1.106 123 I CA 0.808 62.171 61.300 0.105 0.000 1.411 123 I CB -0.672 37.379 38.000 0.085 0.000 1.082 123 I HN 0.148 nan 8.210 nan 0.000 0.420 124 R N 0.751 121.364 120.500 0.187 0.000 2.096 124 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 124 R C 1.827 178.284 176.300 0.261 0.000 1.127 124 R CA 1.349 57.597 56.100 0.246 0.000 0.968 124 R CB -0.282 30.184 30.300 0.277 0.000 0.861 124 R HN 0.354 nan 8.270 nan 0.000 0.440 125 D N 0.914 121.445 120.400 0.217 0.000 2.133 125 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 125 D C 1.888 178.317 176.300 0.215 0.000 0.997 125 D CA 1.232 55.356 54.000 0.208 0.000 0.840 125 D CB -0.192 40.680 40.800 0.119 0.000 0.947 125 D HN 0.229 nan 8.370 nan 0.000 0.452 126 I N -0.026 120.666 120.570 0.204 0.000 2.252 126 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 126 I C 2.343 178.646 176.117 0.310 0.000 1.102 126 I CA 0.529 61.980 61.300 0.252 0.000 1.385 126 I CB -0.127 37.996 38.000 0.206 0.000 1.064 126 I HN 0.126 nan 8.210 nan 0.000 0.414 127 W N 1.997 123.273 121.300 -0.040 0.000 2.317 127 W HA -0.263 4.397 4.660 -0.000 0.000 0.318 127 W C 2.105 178.492 176.519 -0.221 0.000 1.227 127 W CA 1.587 58.799 57.345 -0.221 0.000 1.269 127 W CB -0.971 28.177 29.460 -0.520 0.000 1.155 127 W HN 0.097 nan 8.180 nan 0.000 0.484 128 F N 0.825 120.887 119.950 0.185 0.000 2.367 128 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 128 F C 2.430 178.251 175.800 0.035 0.000 1.094 128 F CA 1.721 59.722 58.000 0.001 0.000 1.409 128 F CB -1.169 37.759 39.000 -0.120 0.000 1.064 128 F HN -0.145 nan 8.300 nan 0.000 0.528 129 K N -0.482 120.018 120.400 0.166 0.000 2.281 129 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 129 K C 0.568 177.012 176.600 -0.262 0.000 1.046 129 K CA 1.365 57.620 56.287 -0.052 0.000 0.938 129 K CB -0.107 32.335 32.500 -0.096 0.000 0.737 129 K HN 0.312 nan 8.250 nan 0.000 0.458 130 H N -1.732 117.443 119.070 0.175 0.000 2.549 130 H HA 0.143 4.699 4.556 -0.000 0.000 0.253 130 H C 1.081 176.526 175.328 0.195 0.000 1.170 130 H CA 0.225 56.365 56.048 0.154 0.000 0.943 130 H CB 1.131 30.957 29.762 0.107 0.000 1.849 130 H HN 0.317 nan 8.280 nan 0.000 0.603 131 G N -0.202 108.772 108.800 0.290 0.000 2.422 131 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 131 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 131 G C 1.439 176.496 174.900 0.263 0.000 1.140 131 G CA 0.321 45.603 45.100 0.303 0.000 0.775 131 G HN 0.453 nan 8.290 nan 0.000 0.545 132 H N -0.177 118.981 119.070 0.146 0.000 2.357 132 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 132 H C 2.492 177.883 175.328 0.105 0.000 1.082 132 H CA 1.378 57.492 56.048 0.109 0.000 1.342 132 H CB 0.072 29.881 29.762 0.078 0.000 1.389 132 H HN 0.272 nan 8.280 nan 0.000 0.511 133 L N 1.179 122.473 121.223 0.118 0.000 1.976 133 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 133 L C 2.493 179.368 176.870 0.008 0.000 1.071 133 L CA 1.414 56.282 54.840 0.047 0.000 0.746 133 L CB -1.064 41.062 42.059 0.112 0.000 0.890 133 L HN 0.243 nan 8.230 nan 0.000 0.432 134 L N -0.277 120.986 121.223 0.067 0.000 2.129 134 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 134 L C 2.441 179.334 176.870 0.038 0.000 1.087 134 L CA 1.316 56.177 54.840 0.034 0.000 0.757 134 L CB -1.219 40.878 42.059 0.063 0.000 0.896 134 L HN 0.515 nan 8.230 nan 0.000 0.434 135 G N -0.480 108.352 108.800 0.053 0.000 2.443 135 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 135 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 135 G C 1.630 176.507 174.900 -0.038 0.000 1.131 135 G CA 0.269 45.387 45.100 0.030 0.000 0.775 135 G HN 0.335 nan 8.290 nan 0.000 0.547 136 K N -0.788 119.556 120.400 -0.094 0.000 2.366 136 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 136 K C 0.055 176.626 176.600 -0.048 0.000 1.044 136 K CA -0.182 56.051 56.287 -0.089 0.000 0.973 136 K CB 0.042 32.473 32.500 -0.115 0.000 0.767 136 K HN 0.153 nan 8.250 nan 0.000 0.475 137 L N 0.711 121.910 121.223 -0.040 0.000 2.418 137 L HA 0.120 4.460 4.340 -0.000 0.000 0.265 137 L C 0.678 177.533 176.870 -0.025 0.000 1.143 137 L CA 0.081 54.899 54.840 -0.036 0.000 0.809 137 L CB 1.172 43.202 42.059 -0.049 0.000 1.124 137 L HN -0.133 nan 8.230 nan 0.000 0.456 138 S N 2.306 117.992 115.700 -0.023 0.000 2.558 138 S HA 0.098 4.568 4.470 -0.000 0.000 0.288 138 S C -1.462 173.127 174.600 -0.019 0.000 1.318 138 S CA -0.790 57.401 58.200 -0.016 0.000 1.056 138 S CB 0.540 63.730 63.200 -0.016 0.000 0.853 138 S HN 0.470 nan 8.310 nan 0.000 0.505 139 P HA -0.164 nan 4.420 nan 0.000 0.216 139 P C 1.239 178.526 177.300 -0.022 0.000 1.154 139 P CA 1.123 64.219 63.100 -0.007 0.000 0.865 139 P CB -0.010 31.697 31.700 0.010 0.000 0.789 140 E N -0.535 119.655 120.200 -0.017 0.000 2.502 140 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 140 E C 1.038 177.624 176.600 -0.025 0.000 1.062 140 E CA 0.885 57.276 56.400 -0.015 0.000 0.867 140 E CB -0.414 29.280 29.700 -0.010 0.000 0.888 140 E HN 0.175 nan 8.360 nan 0.000 0.510 141 K N 0.772 121.149 120.400 -0.039 0.000 2.361 141 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 141 K C 1.918 178.467 176.600 -0.086 0.000 1.032 141 K CA -0.006 56.249 56.287 -0.053 0.000 1.048 141 K CB 0.269 32.740 32.500 -0.048 0.000 0.842 141 K HN 0.111 nan 8.250 nan 0.000 0.526 142 R N 0.774 121.210 120.500 -0.108 0.000 2.115 142 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 142 R C 2.254 178.408 176.300 -0.244 0.000 1.100 142 R CA 1.122 57.115 56.100 -0.178 0.000 0.980 142 R CB -0.273 29.898 30.300 -0.214 0.000 0.875 142 R HN 0.112 nan 8.270 nan 0.000 0.445 143 A N 1.617 124.310 122.820 -0.212 0.000 1.865 143 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 143 A C 1.492 178.924 177.584 -0.254 0.000 1.191 143 A CA 1.935 53.808 52.037 -0.273 0.000 0.623 143 A CB -0.450 18.410 19.000 -0.233 0.000 0.826 143 A HN 0.153 nan 8.150 nan 0.000 0.444 144 D N -1.196 119.099 120.400 -0.175 0.000 2.219 144 D HA -0.102 4.537 4.640 -0.000 0.000 0.205 144 D C 1.766 177.988 176.300 -0.131 0.000 0.970 144 D CA 1.451 55.365 54.000 -0.143 0.000 0.851 144 D CB -0.307 40.438 40.800 -0.093 0.000 0.943 144 D HN 0.410 nan 8.370 nan 0.000 0.488 145 M N 0.381 119.898 119.600 -0.138 0.000 2.132 145 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 145 M C 1.761 177.964 176.300 -0.161 0.000 1.065 145 M CA 0.994 56.213 55.300 -0.134 0.000 1.122 145 M CB -0.458 32.066 32.600 -0.128 0.000 1.365 145 M HN 0.023 nan 8.290 nan 0.000 0.411 146 L N -0.174 120.922 121.223 -0.212 0.000 2.079 146 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 146 L C 2.017 178.793 176.870 -0.157 0.000 1.081 146 L CA 2.229 56.939 54.840 -0.217 0.000 0.752 146 L CB -1.315 40.553 42.059 -0.319 0.000 0.896 146 L HN 0.422 nan 8.230 nan 0.000 0.433 147 T N -0.538 113.918 114.554 -0.163 0.000 2.720 147 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 147 T C 1.876 176.540 174.700 -0.059 0.000 1.037 147 T CA 1.832 63.861 62.100 -0.118 0.000 1.144 147 T CB -0.148 68.635 68.868 -0.141 0.000 0.864 147 T HN 0.393 nan 8.240 nan 0.000 0.444 148 K N 0.475 120.836 120.400 -0.065 0.000 2.062 148 K HA 0.149 4.468 4.320 -0.000 0.000 0.205 148 K C 2.295 178.869 176.600 -0.043 0.000 1.051 148 K CA 0.870 57.137 56.287 -0.033 0.000 0.941 148 K CB -0.243 32.231 32.500 -0.043 0.000 0.719 148 K HN 0.298 nan 8.250 nan 0.000 0.440 149 I N 1.794 122.305 120.570 -0.097 0.000 2.208 149 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 149 I C 2.283 178.379 176.117 -0.034 0.000 1.097 149 I CA 1.107 62.325 61.300 -0.137 0.000 1.363 149 I CB -0.408 37.441 38.000 -0.253 0.000 1.051 149 I HN 0.230 nan 8.210 nan 0.000 0.413 150 N N 0.964 119.651 118.700 -0.021 0.000 2.069 150 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 150 N C 1.761 177.298 175.510 0.045 0.000 1.031 150 N CA 1.565 54.627 53.050 0.019 0.000 0.852 150 N CB -0.259 38.227 38.487 -0.000 0.000 1.018 150 N HN 0.078 nan 8.380 nan 0.000 0.423 151 V N 0.831 120.771 119.914 0.043 0.000 2.287 151 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 151 V C 2.436 178.587 176.094 0.096 0.000 1.053 151 V CA 1.976 64.313 62.300 0.063 0.000 1.027 151 V CB -1.310 30.559 31.823 0.077 0.000 0.646 151 V HN 0.509 nan 8.190 nan 0.000 0.447 152 A N -0.358 122.528 122.820 0.111 0.000 1.892 152 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 152 A C 2.187 179.947 177.584 0.294 0.000 1.188 152 A CA 1.982 54.132 52.037 0.189 0.000 0.631 152 A CB -0.526 18.547 19.000 0.122 0.000 0.822 152 A HN 0.558 nan 8.150 nan 0.000 0.447 153 E N -0.270 120.085 120.200 0.258 0.000 2.110 153 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 153 E C 2.197 178.887 176.600 0.151 0.000 0.988 153 E CA 1.228 57.776 56.400 0.246 0.000 0.804 153 E CB -0.336 29.491 29.700 0.212 0.000 0.745 153 E HN 0.647 nan 8.360 nan 0.000 0.458 154 Q N 0.253 120.108 119.800 0.092 0.000 2.123 154 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 154 Q C 2.483 178.508 176.000 0.043 0.000 0.966 154 Q CA 0.552 56.372 55.803 0.028 0.000 0.845 154 Q CB -0.527 28.212 28.738 0.002 0.000 0.907 154 Q HN 0.168 nan 8.270 nan 0.000 0.439 155 V N 0.563 120.532 119.914 0.091 0.000 2.343 155 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 155 V C 2.078 178.258 176.094 0.144 0.000 1.051 155 V CA 1.631 63.992 62.300 0.102 0.000 1.036 155 V CB -0.740 31.163 31.823 0.134 0.000 0.654 155 V HN 0.237 nan 8.190 nan 0.000 0.451 156 Y N 2.055 122.358 120.300 0.005 0.000 2.145 156 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 156 Y C 2.510 178.376 175.900 -0.056 0.000 1.145 156 Y CA 1.777 59.823 58.100 -0.089 0.000 1.148 156 Y CB -0.511 37.713 38.460 -0.393 0.000 0.981 156 Y HN 0.324 nan 8.280 nan 0.000 0.507 157 N N 0.209 118.889 118.700 -0.033 0.000 2.104 157 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 157 N C 1.892 177.359 175.510 -0.070 0.000 1.024 157 N CA 1.518 54.543 53.050 -0.041 0.000 0.853 157 N CB -0.874 37.573 38.487 -0.066 0.000 1.008 157 N HN 0.406 nan 8.380 nan 0.000 0.424 158 L N 0.878 122.060 121.223 -0.068 0.000 2.027 158 L HA 0.055 4.394 4.340 -0.000 0.000 0.206 158 L C 2.039 178.811 176.870 -0.163 0.000 1.074 158 L CA 1.825 56.605 54.840 -0.101 0.000 0.745 158 L CB -1.174 40.839 42.059 -0.076 0.000 0.898 158 L HN 0.171 nan 8.230 nan 0.000 0.433 159 G N -1.079 107.649 108.800 -0.119 0.000 2.470 159 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 159 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 159 G C 1.644 176.452 174.900 -0.154 0.000 1.121 159 G CA 0.646 45.664 45.100 -0.137 0.000 0.766 159 G HN 0.421 nan 8.290 nan 0.000 0.553 160 R N 0.286 120.667 120.500 -0.199 0.000 2.300 160 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 160 R C 1.137 177.325 176.300 -0.187 0.000 0.920 160 R CA 0.421 56.392 56.100 -0.214 0.000 1.046 160 R CB 0.055 30.159 30.300 -0.326 0.000 0.984 160 R HN 0.358 nan 8.270 nan 0.000 0.493 161 T N -1.079 113.370 114.554 -0.176 0.000 2.937 161 T HA -0.070 4.280 4.350 -0.000 0.000 0.316 161 T C 1.556 176.156 174.700 -0.168 0.000 1.079 161 T CA 0.122 62.126 62.100 -0.161 0.000 1.131 161 T CB 1.433 70.205 68.868 -0.160 0.000 1.000 161 T HN 0.204 nan 8.240 nan 0.000 0.549 162 S N 2.475 118.088 115.700 -0.145 0.000 2.402 162 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 162 S C 1.855 176.372 174.600 -0.138 0.000 1.030 162 S CA 1.235 59.359 58.200 -0.125 0.000 1.003 162 S CB -0.921 62.214 63.200 -0.109 0.000 0.813 162 S HN 0.728 nan 8.310 nan 0.000 0.477 163 I N 1.116 121.590 120.570 -0.160 0.000 2.163 163 I HA -0.101 4.069 4.170 -0.000 0.000 0.240 163 I C 2.531 178.504 176.117 -0.240 0.000 1.081 163 I CA 1.044 62.242 61.300 -0.171 0.000 1.353 163 I CB -0.433 37.470 38.000 -0.162 0.000 1.054 163 I HN 0.193 nan 8.210 nan 0.000 0.407 164 V N 0.453 120.168 119.914 -0.332 0.000 2.379 164 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 164 V C 2.473 178.205 176.094 -0.603 0.000 1.044 164 V CA 1.561 63.510 62.300 -0.586 0.000 1.036 164 V CB -0.580 30.801 31.823 -0.737 0.000 0.664 164 V HN 0.333 nan 8.190 nan 0.000 0.453 165 K N 0.026 120.235 120.400 -0.319 0.000 2.063 165 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 165 K C 2.428 179.018 176.600 -0.016 0.000 1.048 165 K CA 1.813 58.056 56.287 -0.074 0.000 0.928 165 K CB -0.192 32.286 32.500 -0.037 0.000 0.713 165 K HN 0.414 nan 8.250 nan 0.000 0.442 166 S N 0.438 116.093 115.700 -0.075 0.000 2.368 166 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 166 S C 1.988 176.568 174.600 -0.034 0.000 1.030 166 S CA 1.173 59.347 58.200 -0.043 0.000 0.999 166 S CB -0.203 62.959 63.200 -0.063 0.000 0.844 166 S HN 0.476 nan 8.310 nan 0.000 0.459 167 A N 1.239 123.996 122.820 -0.105 0.000 1.883 167 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 167 A C 1.873 179.488 177.584 0.052 0.000 1.186 167 A CA 1.380 53.364 52.037 -0.088 0.000 0.624 167 A CB -0.900 17.981 19.000 -0.200 0.000 0.822 167 A HN 0.617 nan 8.150 nan 0.000 0.444 168 W N 0.164 121.440 121.300 -0.039 0.000 2.355 168 W HA -0.091 4.568 4.660 -0.000 0.000 0.309 168 W C 2.257 178.759 176.519 -0.029 0.000 1.206 168 W CA 1.105 58.430 57.345 -0.033 0.000 1.284 168 W CB -1.158 28.283 29.460 -0.032 0.000 1.145 168 W HN 0.543 nan 8.180 nan 0.000 0.502 169 E N -0.136 120.186 120.200 0.204 0.000 2.118 169 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 169 E C 1.867 178.507 176.600 0.066 0.000 0.992 169 E CA 1.544 58.007 56.400 0.105 0.000 0.804 169 E CB -0.323 29.417 29.700 0.066 0.000 0.741 169 E HN 0.296 nan 8.360 nan 0.000 0.458 170 R N -0.222 120.313 120.500 0.058 0.000 2.363 170 R HA 0.160 4.500 4.340 -0.000 0.000 0.236 170 R C 0.923 177.247 176.300 0.040 0.000 0.966 170 R CA 0.620 56.741 56.100 0.034 0.000 1.100 170 R CB -0.040 30.269 30.300 0.015 0.000 1.125 170 R HN 0.127 nan 8.270 nan 0.000 0.514 171 G N 0.953 109.792 108.800 0.064 0.000 2.155 171 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.257 171 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.257 171 G C -0.073 174.864 174.900 0.061 0.000 0.983 171 G CA 0.573 45.706 45.100 0.056 0.000 0.676 171 G HN 0.624 nan 8.290 nan 0.000 0.528 172 Q N 0.251 120.095 119.800 0.074 0.000 2.330 172 Q HA 0.346 4.686 4.340 -0.000 0.000 0.279 172 Q C 0.685 176.746 176.000 0.102 0.000 1.024 172 Q CA -0.021 55.815 55.803 0.055 0.000 0.900 172 Q CB 0.351 29.100 28.738 0.018 0.000 1.221 172 Q HN 0.392 nan 8.270 nan 0.000 0.396 173 K N 4.184 124.614 120.400 0.049 0.000 2.349 173 K HA 0.283 4.602 4.320 -0.000 0.000 0.289 173 K C -1.567 175.056 176.600 0.038 0.000 1.064 173 K CA -0.322 55.994 56.287 0.050 0.000 0.947 173 K CB 0.272 32.772 32.500 -0.001 0.000 1.007 173 K HN 0.483 nan 8.250 nan 0.000 0.478 174 L N 3.634 124.945 121.223 0.147 0.000 2.614 174 L HA 0.289 4.629 4.340 -0.000 0.000 0.264 174 L C -1.456 175.589 176.870 0.291 0.000 0.940 174 L CA -0.034 54.884 54.840 0.129 0.000 0.903 174 L CB 1.944 44.028 42.059 0.041 0.000 1.306 174 L HN 0.679 nan 8.230 nan 0.000 0.410 175 S N 5.161 120.961 115.700 0.167 0.000 2.482 175 S HA 0.876 5.345 4.470 -0.000 0.000 0.303 175 S C -0.763 173.914 174.600 0.128 0.000 1.091 175 S CA -0.806 57.506 58.200 0.187 0.000 1.057 175 S CB 1.472 64.810 63.200 0.230 0.000 1.031 175 S HN 0.615 nan 8.310 nan 0.000 0.485 176 L N 3.732 124.964 121.223 0.016 0.000 2.334 176 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 176 L C -0.243 176.471 176.870 -0.261 0.000 1.014 176 L CA -0.749 54.087 54.840 -0.006 0.000 0.815 176 L CB 1.342 43.459 42.059 0.098 0.000 1.268 176 L HN 0.723 nan 8.230 nan 0.000 0.428 177 H N 1.582 120.645 119.070 -0.011 0.000 2.667 177 H HA 0.388 4.944 4.556 -0.000 0.000 0.353 177 H C -0.420 174.756 175.328 -0.253 0.000 1.072 177 H CA -0.662 55.324 56.048 -0.103 0.000 1.214 177 H CB 2.498 32.092 29.762 -0.279 0.000 1.600 177 H HN 0.766 nan 8.280 nan 0.000 0.527 178 G N 2.797 111.618 108.800 0.035 0.000 2.533 178 G HA2 0.351 4.311 3.960 -0.000 0.000 0.310 178 G HA3 0.351 4.311 3.960 -0.000 0.000 0.310 178 G C -1.188 173.882 174.900 0.284 0.000 1.266 178 G CA -0.409 44.724 45.100 0.054 0.000 0.967 178 G HN 0.340 nan 8.290 nan 0.000 0.493 179 W N 1.504 122.861 121.300 0.094 0.000 2.736 179 W HA 0.700 5.359 4.660 -0.000 0.000 0.355 179 W C -0.648 175.933 176.519 0.103 0.000 1.102 179 W CA -1.368 56.039 57.345 0.103 0.000 1.164 179 W CB 1.898 31.430 29.460 0.121 0.000 1.422 179 W HN 0.244 nan 8.180 nan 0.000 0.572 180 V N 1.959 122.090 119.914 0.361 0.000 2.638 180 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 180 V C -1.349 174.921 176.094 0.293 0.000 1.052 180 V CA -1.131 61.333 62.300 0.274 0.000 0.885 180 V CB 1.784 33.701 31.823 0.157 0.000 0.999 180 V HN 0.363 nan 8.190 nan 0.000 0.424 181 Y N 3.478 123.900 120.300 0.203 0.000 2.326 181 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 181 Y C 0.213 176.207 175.900 0.156 0.000 1.023 181 Y CA -0.547 57.658 58.100 0.174 0.000 1.143 181 Y CB 1.209 39.787 38.460 0.196 0.000 1.183 181 Y HN 0.691 nan 8.280 nan 0.000 0.485 182 D N 6.119 126.281 120.400 -0.397 0.000 2.365 182 D HA 0.064 4.704 4.640 -0.000 0.000 0.237 182 D C 1.217 177.192 176.300 -0.542 0.000 1.190 182 D CA 0.140 53.948 54.000 -0.319 0.000 0.867 182 D CB 1.330 42.026 40.800 -0.174 0.000 1.050 182 D HN 0.678 nan 8.370 nan 0.000 0.491 183 V N 2.407 122.201 119.914 -0.200 0.000 2.626 183 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 183 V C 1.666 177.755 176.094 -0.010 0.000 1.067 183 V CA 0.966 63.269 62.300 0.005 0.000 1.081 183 V CB -0.399 31.554 31.823 0.216 0.000 0.686 183 V HN 0.423 nan 8.190 nan 0.000 0.468 184 N N 2.518 121.196 118.700 -0.037 0.000 2.080 184 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 184 N C 1.266 176.759 175.510 -0.028 0.000 1.036 184 N CA 2.197 55.235 53.050 -0.019 0.000 0.846 184 N CB -0.341 38.130 38.487 -0.027 0.000 1.015 184 N HN 0.929 nan 8.380 nan 0.000 0.423 185 D N -1.366 118.997 120.400 -0.061 0.000 2.424 185 D HA 0.225 4.865 4.640 -0.000 0.000 0.220 185 D C 0.777 177.109 176.300 0.053 0.000 1.150 185 D CA -0.240 53.740 54.000 -0.033 0.000 0.831 185 D CB -0.158 40.590 40.800 -0.088 0.000 0.981 185 D HN 0.160 nan 8.370 nan 0.000 0.500 186 G N 0.005 108.786 108.800 -0.032 0.000 2.416 186 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.301 186 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.301 186 G C -0.394 174.583 174.900 0.128 0.000 0.985 186 G CA 0.360 45.473 45.100 0.022 0.000 0.934 186 G HN 0.357 nan 8.290 nan 0.000 0.513 187 F N -1.914 117.853 119.950 -0.306 0.000 2.577 187 F HA 0.715 5.242 4.527 -0.000 0.000 0.318 187 F C 0.334 176.037 175.800 -0.162 0.000 1.065 187 F CA -1.420 56.494 58.000 -0.142 0.000 0.929 187 F CB 1.528 40.465 39.000 -0.106 0.000 1.237 187 F HN 0.075 nan 8.300 nan 0.000 0.468 188 L N 1.673 122.935 121.223 0.064 0.000 2.475 188 L HA 0.657 4.997 4.340 -0.000 0.000 0.253 188 L C -0.813 176.076 176.870 0.032 0.000 1.198 188 L CA -0.154 54.721 54.840 0.059 0.000 0.814 188 L CB 1.106 43.099 42.059 -0.110 0.000 1.134 188 L HN 0.321 nan 8.230 nan 0.000 0.478 189 V N 2.747 122.674 119.914 0.020 0.000 2.501 189 V HA 0.198 4.318 4.120 -0.000 0.000 0.277 189 V C -0.031 176.064 176.094 0.002 0.000 1.004 189 V CA -0.620 61.686 62.300 0.010 0.000 0.862 189 V CB 1.018 32.862 31.823 0.036 0.000 1.035 189 V HN 0.719 nan 8.190 nan 0.000 0.448 190 D N 2.283 122.616 120.400 -0.111 0.000 2.280 190 D HA -0.190 4.450 4.640 -0.000 0.000 0.206 190 D C 1.833 178.239 176.300 0.177 0.000 0.988 190 D CA 1.753 55.684 54.000 -0.115 0.000 0.886 190 D CB 0.172 40.899 40.800 -0.121 0.000 0.914 190 D HN 0.794 nan 8.370 nan 0.000 0.473 191 Q N -1.732 118.139 119.800 0.118 0.000 2.645 191 Q HA -0.311 4.029 4.340 -0.000 0.000 0.188 191 Q C 1.286 177.353 176.000 0.112 0.000 2.862 191 Q CA 3.913 59.791 55.803 0.124 0.000 0.227 191 Q CB -1.476 27.366 28.738 0.174 0.000 0.207 191 Q HN 0.544 nan 8.270 nan 0.000 0.418 192 G N -2.083 106.815 108.800 0.164 0.000 2.168 192 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 192 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 192 G C -0.211 174.768 174.900 0.132 0.000 0.997 192 G CA 0.142 45.322 45.100 0.134 0.000 0.658 192 G HN 1.024 nan 8.290 nan 0.000 0.513 193 V N 2.549 122.558 119.914 0.159 0.000 2.397 193 V HA 0.599 4.718 4.120 -0.000 0.000 0.262 193 V C 0.569 176.753 176.094 0.150 0.000 1.047 193 V CA 0.524 62.912 62.300 0.147 0.000 1.003 193 V CB 1.136 33.052 31.823 0.154 0.000 1.037 193 V HN 0.451 nan 8.190 nan 0.000 0.480 194 M N 4.916 124.578 119.600 0.102 0.000 2.271 194 M HA 0.744 5.224 4.480 -0.000 0.000 0.285 194 M C -1.023 175.288 176.300 0.018 0.000 1.059 194 M CA -0.374 54.941 55.300 0.024 0.000 0.940 194 M CB 2.119 34.758 32.600 0.065 0.000 1.636 194 M HN 0.617 nan 8.290 nan 0.000 0.460 195 A N 2.685 125.508 122.820 0.006 0.000 2.422 195 A HA 0.750 5.070 4.320 -0.000 0.000 0.302 195 A C 0.193 177.799 177.584 0.036 0.000 1.041 195 A CA -0.293 51.764 52.037 0.034 0.000 0.708 195 A CB 1.033 20.138 19.000 0.175 0.000 1.257 195 A HN 0.867 nan 8.150 nan 0.000 0.414 196 T N -2.006 112.446 114.554 -0.170 0.000 3.043 196 T HA 0.499 4.849 4.350 -0.000 0.000 0.272 196 T C 0.353 174.522 174.700 -0.886 0.000 0.990 196 T CA 0.542 62.519 62.100 -0.206 0.000 0.897 196 T CB -0.725 68.077 68.868 -0.110 0.000 1.111 196 T HN 1.897 nan 8.240 nan 0.000 0.529 197 S N -0.326 114.428 115.700 -1.576 0.000 2.627 197 S HA 0.565 5.035 4.470 -0.000 0.000 0.268 197 S C 0.232 173.926 174.600 -1.510 0.000 1.130 197 S CA -0.877 56.181 58.200 -1.902 0.000 0.819 197 S CB 1.929 64.661 63.200 -0.779 0.000 1.100 197 S HN 0.011 nan 8.310 nan 0.000 0.465 198 R N 1.451 121.520 120.500 -0.719 0.000 2.096 198 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 198 R C 2.007 178.249 176.300 -0.097 0.000 1.127 198 R CA 2.410 58.434 56.100 -0.126 0.000 0.968 198 R CB -0.726 29.630 30.300 0.094 0.000 0.861 198 R HN 0.794 nan 8.270 nan 0.000 0.440 199 E N -0.464 119.646 120.200 -0.150 0.000 2.072 199 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 199 E C 1.655 178.216 176.600 -0.064 0.000 0.985 199 E CA 1.802 58.157 56.400 -0.075 0.000 0.801 199 E CB -0.953 28.703 29.700 -0.074 0.000 0.750 199 E HN 0.515 nan 8.360 nan 0.000 0.452 200 T N -0.050 114.421 114.554 -0.138 0.000 2.962 200 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 200 T C 2.003 176.694 174.700 -0.015 0.000 1.088 200 T CA 0.839 62.887 62.100 -0.087 0.000 1.127 200 T CB -0.318 68.471 68.868 -0.132 0.000 0.883 200 T HN 0.066 nan 8.240 nan 0.000 0.493 201 L N 1.210 122.428 121.223 -0.009 0.000 2.017 201 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 201 L C 2.605 179.630 176.870 0.258 0.000 1.073 201 L CA 1.849 56.795 54.840 0.175 0.000 0.745 201 L CB -0.658 41.565 42.059 0.272 0.000 0.894 201 L HN 0.062 nan 8.230 nan 0.000 0.432 202 E N -0.006 120.324 120.200 0.215 0.000 2.031 202 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 202 E C 2.318 179.009 176.600 0.152 0.000 0.994 202 E CA 1.981 58.519 56.400 0.230 0.000 0.800 202 E CB -0.355 29.443 29.700 0.165 0.000 0.752 202 E HN 0.607 nan 8.360 nan 0.000 0.447 203 I N 0.378 121.001 120.570 0.088 0.000 2.142 203 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 203 I C 2.684 178.829 176.117 0.046 0.000 1.078 203 I CA 1.018 62.346 61.300 0.048 0.000 1.343 203 I CB -0.350 37.663 38.000 0.022 0.000 1.046 203 I HN 0.020 nan 8.210 nan 0.000 0.405 204 S N -0.152 115.590 115.700 0.070 0.000 2.368 204 S HA -0.256 4.213 4.470 -0.000 0.000 0.225 204 S C 2.109 176.753 174.600 0.074 0.000 1.030 204 S CA 1.490 59.733 58.200 0.072 0.000 0.999 204 S CB -0.407 62.849 63.200 0.095 0.000 0.844 204 S HN 0.482 nan 8.310 nan 0.000 0.459 205 Y N 2.095 122.392 120.300 -0.004 0.000 2.114 205 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 205 Y C 2.329 178.164 175.900 -0.108 0.000 1.143 205 Y CA 1.914 59.963 58.100 -0.086 0.000 1.135 205 Y CB -0.581 37.714 38.460 -0.274 0.000 0.980 205 Y HN 0.142 nan 8.280 nan 0.000 0.499 206 R N 0.139 120.486 120.500 -0.255 0.000 2.096 206 R HA -0.219 4.120 4.340 -0.000 0.000 0.240 206 R C 1.938 178.108 176.300 -0.216 0.000 1.139 206 R CA 1.791 57.726 56.100 -0.275 0.000 0.952 206 R CB -0.504 29.752 30.300 -0.072 0.000 0.854 206 R HN 0.404 nan 8.270 nan 0.000 0.436 207 N N 0.476 119.104 118.700 -0.119 0.000 2.120 207 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 207 N C 1.618 177.068 175.510 -0.100 0.000 1.024 207 N CA 1.543 54.545 53.050 -0.080 0.000 0.852 207 N CB -0.456 38.011 38.487 -0.033 0.000 1.003 207 N HN 0.254 nan 8.380 nan 0.000 0.424 208 A N 1.321 124.066 122.820 -0.125 0.000 1.877 208 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 208 A C 2.058 179.542 177.584 -0.166 0.000 1.186 208 A CA 1.045 53.014 52.037 -0.112 0.000 0.620 208 A CB -0.501 18.451 19.000 -0.080 0.000 0.822 208 A HN 0.122 nan 8.150 nan 0.000 0.443 209 I N 0.022 120.421 120.570 -0.285 0.000 2.286 209 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 209 I C 2.915 178.947 176.117 -0.142 0.000 1.115 209 I CA 1.350 62.494 61.300 -0.259 0.000 1.392 209 I CB -1.682 36.108 38.000 -0.350 0.000 1.065 209 I HN 0.365 nan 8.210 nan 0.000 0.418 210 A N 0.839 123.585 122.820 -0.124 0.000 1.902 210 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 210 A C 2.501 180.053 177.584 -0.053 0.000 1.181 210 A CA 1.430 53.426 52.037 -0.068 0.000 0.623 210 A CB -0.553 18.413 19.000 -0.058 0.000 0.818 210 A HN 0.317 nan 8.150 nan 0.000 0.443 211 R N -1.140 119.325 120.500 -0.059 0.000 2.092 211 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 211 R C 1.800 178.072 176.300 -0.046 0.000 1.119 211 R CA 1.080 57.154 56.100 -0.043 0.000 0.970 211 R CB -0.379 29.900 30.300 -0.035 0.000 0.864 211 R HN 0.359 nan 8.270 nan 0.000 0.440 212 L N 0.518 121.701 121.223 -0.066 0.000 2.191 212 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 212 L C 1.878 178.714 176.870 -0.055 0.000 1.103 212 L CA 1.645 56.443 54.840 -0.071 0.000 0.769 212 L CB -0.677 41.316 42.059 -0.110 0.000 0.908 212 L HN 0.056 nan 8.230 nan 0.000 0.438 213 S N -0.977 114.697 115.700 -0.043 0.000 2.522 213 S HA 0.112 4.582 4.470 -0.000 0.000 0.227 213 S C 0.989 175.582 174.600 -0.012 0.000 0.986 213 S CA 0.095 58.285 58.200 -0.016 0.000 0.929 213 S CB -0.167 63.036 63.200 0.005 0.000 0.769 213 S HN 0.235 nan 8.310 nan 0.000 0.529 214 I N 2.808 123.367 120.570 -0.019 0.000 2.291 214 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 214 I C -0.499 175.606 176.117 -0.019 0.000 1.064 214 I CA -0.140 61.151 61.300 -0.015 0.000 1.269 214 I CB 0.516 38.507 38.000 -0.015 0.000 1.418 214 I HN 0.015 nan 8.210 nan 0.000 0.485 215 L N 6.397 127.609 121.223 -0.017 0.000 2.312 215 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 215 L C 0.747 177.605 176.870 -0.020 0.000 1.070 215 L CA -0.464 54.363 54.840 -0.022 0.000 0.805 215 L CB 1.158 43.203 42.059 -0.024 0.000 1.174 215 L HN 0.579 nan 8.230 nan 0.000 0.434 216 D N 1.789 122.175 120.400 -0.023 0.000 2.162 216 D HA -0.046 4.593 4.640 -0.000 0.000 0.252 216 D C 0.633 176.921 176.300 -0.020 0.000 1.095 216 D CA 1.013 55.000 54.000 -0.021 0.000 0.928 216 D CB 0.400 41.186 40.800 -0.025 0.000 0.989 216 D HN 0.612 nan 8.370 nan 0.000 0.401 217 E N 0.863 121.050 120.200 -0.022 0.000 3.575 217 E HA 0.094 4.444 4.350 -0.000 0.000 0.201 217 E C -0.256 176.331 176.600 -0.022 0.000 0.999 217 E CA -0.016 56.372 56.400 -0.020 0.000 1.315 217 E CB 0.323 30.011 29.700 -0.019 0.000 1.146 217 E HN 0.153 nan 8.360 nan 0.000 0.453 218 E N 1.028 121.213 120.200 -0.025 0.000 2.501 218 E HA 0.105 4.455 4.350 -0.000 0.000 0.201 218 E C 0.831 177.416 176.600 -0.026 0.000 1.016 218 E CA 0.037 56.420 56.400 -0.028 0.000 0.920 218 E CB 0.245 29.924 29.700 -0.035 0.000 1.023 218 E HN 0.534 nan 8.360 nan 0.000 0.474 219 N N 1.346 120.033 118.700 -0.022 0.000 2.684 219 N HA 0.005 4.745 4.740 -0.000 0.000 0.220 219 N C 1.556 177.057 175.510 -0.015 0.000 1.037 219 N CA -0.095 52.943 53.050 -0.021 0.000 0.975 219 N CB -0.225 38.249 38.487 -0.022 0.000 1.426 219 N HN 0.088 nan 8.380 nan 0.000 0.450 220 I N 0.000 120.563 120.570 -0.012 0.000 2.984 220 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 220 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 220 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494