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 2zbv_1_A DATA FIRST_RESID 2 DATA SEQUENCE IGFLTDWGLK SHYVGVAKAV IKRINPSAEI IDITHEVEPF NVRKASHVLY DATA SEQUENCE RASLDFPPST VFLVVVDYGV GTSRKAIVXK TKNDQYFVAP DNGVLTVVAE DATA SEQUENCE EYGVAEIREI ENRELFYKKN PSFTFHGRDI FAPVAAHLDX GLPLERVGDR DATA SEQUENCE LLSYEVLKXR KPVVENEKVI GEVAIVDTFG NVSTNIPFDL FLKLSVDFDD DATA SEQUENCE VVRVRVGRKE FKAAVAKAFG DVDTGELLVH PDSAGFLEIA VNLGDASQVL DATA SEQUENCE SVKEGDEIEI CR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.001 176.117 -0.193 0.000 1.063 2 I CA 0.000 61.172 61.300 -0.214 0.000 1.566 2 I CB 0.000 37.888 38.000 -0.187 0.000 1.214 3 G N 5.414 113.938 108.800 -0.461 0.000 2.319 3 G HA2 0.563 4.528 3.960 0.008 0.000 0.308 3 G HA3 0.563 4.528 3.960 0.008 0.000 0.308 3 G C -1.278 173.618 174.900 -0.008 0.000 1.117 3 G CA -0.152 44.716 45.100 -0.387 0.000 0.903 3 G HN 0.308 nan 8.290 nan 0.000 0.436 4 F N 3.711 123.611 119.950 -0.083 0.000 2.411 4 F HA 0.658 5.190 4.527 0.008 0.000 0.352 4 F C -0.919 174.751 175.800 -0.217 0.000 1.123 4 F CA -2.090 55.862 58.000 -0.080 0.000 1.044 4 F CB 1.829 40.845 39.000 0.028 0.000 1.135 4 F HN 0.287 nan 8.300 nan 0.000 0.461 5 L N 6.399 127.619 121.223 -0.006 0.000 2.409 5 L HA 0.724 5.068 4.340 0.008 0.000 0.272 5 L C -0.673 175.978 176.870 -0.365 0.000 0.980 5 L CA 0.037 54.705 54.840 -0.286 0.000 0.826 5 L CB 1.887 43.885 42.059 -0.102 0.000 1.268 5 L HN 0.740 nan 8.230 nan 0.000 0.407 6 T N -0.135 114.111 114.554 -0.512 0.000 2.731 6 T HA 0.497 4.852 4.350 0.008 0.000 0.300 6 T C -0.677 173.853 174.700 -0.282 0.000 1.283 6 T CA 0.022 61.806 62.100 -0.527 0.000 1.005 6 T CB 1.484 69.553 68.868 -1.331 0.000 1.420 6 T HN 0.592 nan 8.240 nan 0.000 0.503 7 D N -1.097 119.224 120.400 -0.132 0.000 2.538 7 D HA 0.142 4.786 4.640 0.008 0.000 0.231 7 D C 0.358 176.780 176.300 0.203 0.000 1.229 7 D CA -0.434 53.581 54.000 0.026 0.000 0.828 7 D CB -0.265 40.559 40.800 0.041 0.000 1.035 7 D HN 0.539 nan 8.370 nan 0.000 0.495 8 W N 2.207 123.525 121.300 0.030 0.000 2.518 8 W HA 0.395 5.060 4.660 0.008 0.000 0.273 8 W C 1.371 177.914 176.519 0.039 0.000 1.247 8 W CA 0.701 58.076 57.345 0.050 0.000 1.288 8 W CB -0.774 28.732 29.460 0.076 0.000 1.107 8 W HN 0.281 nan 8.180 nan 0.000 0.586 9 G N 0.028 108.948 108.800 0.201 0.000 2.716 9 G HA2 -0.236 3.729 3.960 0.008 0.000 0.686 9 G HA3 -0.236 3.729 3.960 0.008 0.000 0.686 9 G C -0.032 174.909 174.900 0.068 0.000 1.337 9 G CA -0.420 44.741 45.100 0.101 0.000 0.829 9 G HN 0.144 nan 8.290 nan 0.000 0.599 10 L N 0.501 121.742 121.223 0.030 0.000 2.567 10 L HA 0.199 4.543 4.340 0.008 0.000 0.225 10 L C 2.703 179.566 176.870 -0.013 0.000 1.119 10 L CA 1.000 55.842 54.840 0.002 0.000 0.871 10 L CB -0.063 42.006 42.059 0.017 0.000 1.036 10 L HN 0.760 nan 8.230 nan 0.000 0.459 11 K N 0.009 120.398 120.400 -0.019 0.000 2.103 11 K HA -0.004 4.321 4.320 0.008 0.000 0.204 11 K C 0.985 177.538 176.600 -0.078 0.000 1.052 11 K CA 0.495 56.760 56.287 -0.036 0.000 0.945 11 K CB 0.289 32.770 32.500 -0.031 0.000 0.722 11 K HN 0.124 nan 8.250 nan 0.000 0.443 12 S N 0.403 116.017 115.700 -0.145 0.000 2.645 12 S HA 0.029 4.504 4.470 0.008 0.000 0.266 12 S C 0.663 175.082 174.600 -0.301 0.000 1.258 12 S CA -0.608 57.376 58.200 -0.359 0.000 0.990 12 S CB 0.800 63.534 63.200 -0.776 0.000 0.967 12 S HN 0.508 nan 8.310 nan 0.000 0.556 13 H N 0.006 118.844 119.070 -0.386 0.000 2.539 13 H HA 0.084 4.645 4.556 0.008 0.000 0.267 13 H C 0.596 175.919 175.328 -0.009 0.000 0.982 13 H CA 0.331 56.284 56.048 -0.159 0.000 1.146 13 H CB -0.390 29.303 29.762 -0.116 0.000 1.382 13 H HN 0.595 nan 8.280 nan 0.000 0.577 14 Y N 1.671 121.778 120.300 -0.322 0.000 2.128 14 Y HA -0.183 4.372 4.550 0.008 0.000 0.284 14 Y C 2.873 178.976 175.900 0.338 0.000 1.154 14 Y CA 0.904 58.923 58.100 -0.135 0.000 1.149 14 Y CB -0.966 37.219 38.460 -0.459 0.000 0.976 14 Y HN 0.058 nan 8.280 nan 0.000 0.505 15 V N -0.092 120.113 119.914 0.484 0.000 2.287 15 V HA -0.275 3.849 4.120 0.008 0.000 0.248 15 V C 2.588 178.879 176.094 0.330 0.000 1.053 15 V CA 2.048 64.565 62.300 0.360 0.000 1.027 15 V CB -1.458 30.229 31.823 -0.227 0.000 0.646 15 V HN 0.572 nan 8.190 nan 0.000 0.447 16 G N 0.376 109.306 108.800 0.216 0.000 2.440 16 G HA2 -0.224 3.740 3.960 0.008 0.000 0.218 16 G HA3 -0.224 3.740 3.960 0.008 0.000 0.218 16 G C 1.725 176.745 174.900 0.200 0.000 1.154 16 G CA 1.532 46.742 45.100 0.183 0.000 0.767 16 G HN 0.590 nan 8.290 nan 0.000 0.552 17 V N -0.986 119.083 119.914 0.258 0.000 2.515 17 V HA 0.135 4.259 4.120 0.008 0.000 0.250 17 V C 2.913 179.070 176.094 0.105 0.000 1.058 17 V CA 1.792 64.211 62.300 0.198 0.000 1.064 17 V CB -0.981 31.021 31.823 0.300 0.000 0.675 17 V HN 0.384 nan 8.190 nan 0.000 0.461 18 A N 0.503 123.466 122.820 0.238 0.000 1.930 18 A HA -0.117 4.208 4.320 0.008 0.000 0.217 18 A C 2.339 179.956 177.584 0.056 0.000 1.175 18 A CA 1.910 54.049 52.037 0.171 0.000 0.627 18 A CB -0.507 18.849 19.000 0.594 0.000 0.815 18 A HN 0.592 nan 8.150 nan 0.000 0.443 19 K N -0.318 120.169 120.400 0.145 0.000 2.097 19 K HA -0.004 4.320 4.320 0.008 0.000 0.205 19 K C 2.296 178.892 176.600 -0.006 0.000 1.050 19 K CA 0.954 57.279 56.287 0.062 0.000 0.938 19 K CB -0.276 32.307 32.500 0.138 0.000 0.718 19 K HN 0.434 nan 8.250 nan 0.000 0.442 20 A N 1.083 123.904 122.820 0.003 0.000 1.902 20 A HA -0.123 4.202 4.320 0.008 0.000 0.217 20 A C 2.352 179.874 177.584 -0.103 0.000 1.181 20 A CA 1.349 53.368 52.037 -0.029 0.000 0.623 20 A CB -0.638 18.359 19.000 -0.005 0.000 0.818 20 A HN 0.062 nan 8.150 nan 0.000 0.443 21 V N 0.256 120.049 119.914 -0.202 0.000 2.343 21 V HA -0.270 3.854 4.120 0.008 0.000 0.247 21 V C 2.424 178.390 176.094 -0.214 0.000 1.051 21 V CA 2.031 64.127 62.300 -0.339 0.000 1.036 21 V CB -0.640 30.826 31.823 -0.594 0.000 0.654 21 V HN 0.574 nan 8.190 nan 0.000 0.451 22 I N -0.545 119.916 120.570 -0.181 0.000 2.179 22 I HA -0.196 3.979 4.170 0.008 0.000 0.242 22 I C 2.509 178.549 176.117 -0.128 0.000 1.088 22 I CA 1.335 62.533 61.300 -0.170 0.000 1.357 22 I CB -0.429 37.463 38.000 -0.180 0.000 1.051 22 I HN 0.203 nan 8.210 nan 0.000 0.409 23 K N 0.838 121.184 120.400 -0.089 0.000 2.283 23 K HA -0.076 4.249 4.320 0.008 0.000 0.202 23 K C 2.098 178.669 176.600 -0.048 0.000 1.048 23 K CA 0.954 57.206 56.287 -0.058 0.000 0.948 23 K CB -0.212 32.269 32.500 -0.031 0.000 0.742 23 K HN 0.396 nan 8.250 nan 0.000 0.458 24 R N 0.148 120.616 120.500 -0.054 0.000 2.093 24 R HA 0.103 4.447 4.340 0.008 0.000 0.224 24 R C 2.386 178.668 176.300 -0.029 0.000 1.101 24 R CA 0.755 56.840 56.100 -0.025 0.000 0.979 24 R CB -0.155 30.142 30.300 -0.006 0.000 0.877 24 R HN 0.107 nan 8.270 nan 0.000 0.441 25 I N 0.155 120.683 120.570 -0.071 0.000 2.233 25 I HA -0.173 4.002 4.170 0.008 0.000 0.243 25 I C 0.887 176.953 176.117 -0.085 0.000 1.093 25 I CA 1.001 62.241 61.300 -0.100 0.000 1.380 25 I CB 0.001 37.851 38.000 -0.249 0.000 1.067 25 I HN 0.170 nan 8.210 nan 0.000 0.413 26 N N 0.506 119.151 118.700 -0.092 0.000 2.617 26 N HA 0.192 4.937 4.740 0.008 0.000 0.263 26 N C -2.253 173.226 175.510 -0.050 0.000 1.074 26 N CA -1.423 51.588 53.050 -0.066 0.000 0.841 26 N CB 1.692 40.130 38.487 -0.082 0.000 1.221 26 N HN -0.209 nan 8.380 nan 0.000 0.529 27 P HA -0.016 nan 4.420 nan 0.000 0.225 27 P C 0.374 177.661 177.300 -0.021 0.000 1.148 27 P CA 0.945 64.031 63.100 -0.023 0.000 0.779 27 P CB 0.350 32.042 31.700 -0.013 0.000 0.780 28 S N -1.302 114.383 115.700 -0.025 0.000 2.556 28 S HA 0.299 4.774 4.470 0.008 0.000 0.216 28 S C 0.923 175.506 174.600 -0.028 0.000 0.970 28 S CA -0.321 57.865 58.200 -0.022 0.000 0.912 28 S CB -0.330 62.858 63.200 -0.019 0.000 0.790 28 S HN 0.122 nan 8.310 nan 0.000 0.504 29 A N 1.981 124.777 122.820 -0.040 0.000 2.511 29 A HA 0.338 4.662 4.320 0.008 0.000 0.242 29 A C 0.200 177.763 177.584 -0.034 0.000 1.069 29 A CA -0.041 51.966 52.037 -0.050 0.000 0.763 29 A CB 0.084 19.039 19.000 -0.075 0.000 1.001 29 A HN 0.240 nan 8.150 nan 0.000 0.498 30 E N 2.267 122.449 120.200 -0.031 0.000 2.081 30 E HA 0.496 4.851 4.350 0.008 0.000 0.276 30 E C -1.050 175.549 176.600 -0.002 0.000 0.950 30 E CA -0.072 56.323 56.400 -0.009 0.000 0.776 30 E CB 0.276 29.973 29.700 -0.005 0.000 1.094 30 E HN 0.472 nan 8.360 nan 0.000 0.402 31 I N 6.128 126.710 120.570 0.021 0.000 2.330 31 I HA 0.357 4.531 4.170 0.008 0.000 0.289 31 I C -0.177 176.013 176.117 0.122 0.000 1.001 31 I CA -0.634 60.696 61.300 0.051 0.000 1.193 31 I CB 0.987 39.020 38.000 0.055 0.000 1.345 31 I HN 0.445 nan 8.210 nan 0.000 0.461 32 I N 5.325 125.994 120.570 0.166 0.000 2.355 32 I HA 0.237 4.411 4.170 0.008 0.000 0.288 32 I C -0.604 175.666 176.117 0.254 0.000 0.999 32 I CA -0.750 60.679 61.300 0.215 0.000 1.163 32 I CB 1.452 39.624 38.000 0.287 0.000 1.316 32 I HN 0.445 nan 8.210 nan 0.000 0.454 33 D N 6.870 127.399 120.400 0.214 0.000 2.348 33 D HA 0.215 4.860 4.640 0.008 0.000 0.253 33 D C 1.080 177.415 176.300 0.058 0.000 1.161 33 D CA 0.116 54.190 54.000 0.124 0.000 0.876 33 D CB 2.191 43.068 40.800 0.129 0.000 1.160 33 D HN 0.417 nan 8.370 nan 0.000 0.459 34 I N 0.634 121.189 120.570 -0.024 0.000 2.296 34 I HA -0.089 4.086 4.170 0.008 0.000 0.242 34 I C 1.225 177.283 176.117 -0.099 0.000 1.087 34 I CA 0.894 62.212 61.300 0.029 0.000 1.393 34 I CB 0.385 38.406 38.000 0.035 0.000 1.093 34 I HN 0.344 nan 8.210 nan 0.000 0.421 35 T N -1.677 112.688 114.554 -0.315 0.000 3.094 35 T HA 0.208 4.563 4.350 0.008 0.000 0.373 35 T C -0.785 173.550 174.700 -0.610 0.000 1.806 35 T CA -0.610 61.290 62.100 -0.333 0.000 1.107 35 T CB 0.520 69.293 68.868 -0.158 0.000 1.632 35 T HN 0.171 nan 8.240 nan 0.000 0.488 36 H N 2.120 121.078 119.070 -0.187 0.000 2.785 36 H HA 0.313 4.874 4.556 0.008 0.000 0.268 36 H C 0.263 175.507 175.328 -0.140 0.000 1.153 36 H CA -0.164 55.733 56.048 -0.250 0.000 1.111 36 H CB 0.945 30.549 29.762 -0.264 0.000 1.633 36 H HN 0.505 nan 8.280 nan 0.000 0.576 37 E N 1.176 121.347 120.200 -0.049 0.000 2.496 37 E HA 0.134 4.489 4.350 0.008 0.000 0.200 37 E C 0.400 176.967 176.600 -0.055 0.000 1.016 37 E CA -0.267 56.111 56.400 -0.036 0.000 0.962 37 E CB 0.997 30.676 29.700 -0.035 0.000 1.071 37 E HN 0.047 nan 8.360 nan 0.000 0.457 38 V N 2.223 122.096 119.914 -0.069 0.000 2.673 38 V HA -0.088 4.037 4.120 0.008 0.000 0.303 38 V C 0.688 176.743 176.094 -0.065 0.000 1.046 38 V CA 0.036 62.299 62.300 -0.061 0.000 1.126 38 V CB 0.338 32.126 31.823 -0.057 0.000 0.934 38 V HN 0.140 nan 8.190 nan 0.000 0.487 39 E N 6.088 126.247 120.200 -0.069 0.000 2.442 39 E HA 0.128 4.483 4.350 0.008 0.000 0.262 39 E C -2.389 174.104 176.600 -0.178 0.000 1.004 39 E CA -1.131 55.206 56.400 -0.106 0.000 0.928 39 E CB -0.262 29.389 29.700 -0.081 0.000 0.937 39 E HN 0.493 nan 8.360 nan 0.000 0.446 40 P HA -0.158 nan 4.420 nan 0.000 0.259 40 P C -0.582 176.238 177.300 -0.799 0.000 1.163 40 P CA 0.596 63.226 63.100 -0.784 0.000 0.760 40 P CB 0.044 31.055 31.700 -1.149 0.000 0.762 41 F N 0.208 120.222 119.950 0.107 0.000 2.935 41 F HA -0.257 4.274 4.527 0.008 0.000 0.317 41 F C 0.792 176.646 175.800 0.090 0.000 0.699 41 F CA 0.213 58.294 58.000 0.134 0.000 1.127 41 F CB -2.544 36.487 39.000 0.053 0.000 1.491 41 F HN 0.334 nan 8.300 nan 0.000 0.337 42 N N 1.903 120.673 118.700 0.116 0.000 2.895 42 N HA 0.259 5.004 4.740 0.008 0.000 0.277 42 N C 1.367 176.931 175.510 0.090 0.000 1.185 42 N CA 0.675 53.775 53.050 0.082 0.000 1.106 42 N CB 0.496 38.997 38.487 0.022 0.000 1.422 42 N HN 0.299 nan 8.380 nan 0.000 0.521 43 V N 1.482 121.479 119.914 0.140 0.000 2.490 43 V HA -0.159 3.965 4.120 0.008 0.000 0.250 43 V C 2.404 178.525 176.094 0.044 0.000 1.061 43 V CA 1.325 63.693 62.300 0.114 0.000 1.064 43 V CB -0.587 31.349 31.823 0.188 0.000 0.670 43 V HN 0.455 nan 8.190 nan 0.000 0.461 44 R N 1.223 121.749 120.500 0.044 0.000 2.083 44 R HA -0.239 4.106 4.340 0.008 0.000 0.237 44 R C 2.430 178.762 176.300 0.053 0.000 1.137 44 R CA 2.256 58.368 56.100 0.020 0.000 0.951 44 R CB -0.336 29.992 30.300 0.048 0.000 0.851 44 R HN 0.582 nan 8.270 nan 0.000 0.434 45 K N 0.578 121.021 120.400 0.073 0.000 2.026 45 K HA -0.037 4.288 4.320 0.008 0.000 0.208 45 K C 1.788 178.418 176.600 0.050 0.000 1.048 45 K CA 1.918 58.256 56.287 0.084 0.000 0.929 45 K CB -0.557 31.962 32.500 0.032 0.000 0.713 45 K HN 0.244 nan 8.250 nan 0.000 0.439 46 A N 0.625 123.452 122.820 0.012 0.000 1.940 46 A HA -0.185 4.140 4.320 0.008 0.000 0.219 46 A C 2.280 179.838 177.584 -0.044 0.000 1.176 46 A CA 2.428 54.455 52.037 -0.016 0.000 0.631 46 A CB -1.195 17.795 19.000 -0.016 0.000 0.814 46 A HN 0.633 nan 8.150 nan 0.000 0.446 47 S N -0.809 114.839 115.700 -0.088 0.000 2.382 47 S HA -0.248 4.227 4.470 0.008 0.000 0.228 47 S C 1.918 176.402 174.600 -0.193 0.000 1.027 47 S CA 1.438 59.530 58.200 -0.181 0.000 0.991 47 S CB -0.862 62.181 63.200 -0.261 0.000 0.823 47 S HN 0.690 nan 8.310 nan 0.000 0.469 48 H N 0.947 119.981 119.070 -0.060 0.000 2.333 48 H HA 0.111 4.672 4.556 0.008 0.000 0.302 48 H C 2.508 177.822 175.328 -0.024 0.000 1.075 48 H CA 1.590 57.602 56.048 -0.061 0.000 1.348 48 H CB -0.649 29.041 29.762 -0.120 0.000 1.393 48 H HN 0.316 nan 8.280 nan 0.000 0.509 49 V N 1.583 121.550 119.914 0.088 0.000 2.332 49 V HA -0.236 3.889 4.120 0.008 0.000 0.248 49 V C 2.731 178.838 176.094 0.021 0.000 1.055 49 V CA 1.494 63.818 62.300 0.039 0.000 1.038 49 V CB -0.741 31.086 31.823 0.007 0.000 0.651 49 V HN 0.168 nan 8.190 nan 0.000 0.450 50 L N -0.345 120.872 121.223 -0.010 0.000 1.989 50 L HA -0.215 4.129 4.340 0.008 0.000 0.211 50 L C 2.346 179.186 176.870 -0.049 0.000 1.071 50 L CA 2.366 57.171 54.840 -0.058 0.000 0.749 50 L CB -0.980 41.021 42.059 -0.097 0.000 0.890 50 L HN 0.460 nan 8.230 nan 0.000 0.431 51 Y N 0.688 120.912 120.300 -0.127 0.000 2.097 51 Y HA -0.267 4.287 4.550 0.007 0.000 0.282 51 Y C 2.691 178.613 175.900 0.038 0.000 1.152 51 Y CA 2.150 60.185 58.100 -0.108 0.000 1.136 51 Y CB -0.428 37.939 38.460 -0.156 0.000 0.975 51 Y HN 0.176 nan 8.280 nan 0.000 0.498 52 R N 0.085 120.493 120.500 -0.154 0.000 2.091 52 R HA -0.170 4.175 4.340 0.008 0.000 0.238 52 R C 2.522 178.794 176.300 -0.047 0.000 1.136 52 R CA 1.401 57.411 56.100 -0.151 0.000 0.959 52 R CB -0.765 29.564 30.300 0.049 0.000 0.856 52 R HN 0.468 nan 8.270 nan 0.000 0.437 53 A N 1.159 124.005 122.820 0.043 0.000 1.930 53 A HA -0.159 4.166 4.320 0.008 0.000 0.217 53 A C 2.222 180.011 177.584 0.341 0.000 1.175 53 A CA 1.667 53.823 52.037 0.199 0.000 0.627 53 A CB -0.539 18.599 19.000 0.230 0.000 0.815 53 A HN 0.439 nan 8.150 nan 0.000 0.443 54 S N 0.139 115.930 115.700 0.152 0.000 2.442 54 S HA -0.094 4.380 4.470 0.008 0.000 0.236 54 S C 1.746 176.556 174.600 0.351 0.000 1.007 54 S CA 1.340 59.685 58.200 0.241 0.000 0.965 54 S CB -0.743 62.449 63.200 -0.013 0.000 0.773 54 S HN 0.457 nan 8.310 nan 0.000 0.504 55 L N 1.110 122.435 121.223 0.171 0.000 2.265 55 L HA -0.049 4.296 4.340 0.008 0.000 0.215 55 L C 1.583 178.544 176.870 0.152 0.000 1.117 55 L CA 1.258 56.177 54.840 0.131 0.000 0.782 55 L CB -0.379 41.664 42.059 -0.028 0.000 0.914 55 L HN 0.324 nan 8.230 nan 0.000 0.441 56 D N -1.280 119.240 120.400 0.199 0.000 2.369 56 D HA 0.121 4.766 4.640 0.008 0.000 0.211 56 D C 0.159 176.479 176.300 0.034 0.000 1.077 56 D CA 0.214 54.268 54.000 0.090 0.000 0.842 56 D CB 0.407 41.217 40.800 0.016 0.000 0.947 56 D HN 0.092 nan 8.370 nan 0.000 0.509 57 F N 2.123 122.152 119.950 0.132 0.000 2.397 57 F HA 0.299 4.830 4.527 0.007 0.000 0.331 57 F C -1.585 174.253 175.800 0.064 0.000 1.090 57 F CA -1.993 56.072 58.000 0.108 0.000 1.065 57 F CB 1.242 40.367 39.000 0.208 0.000 1.184 57 F HN -0.221 nan 8.300 nan 0.000 0.499 58 P HA 0.181 nan 4.420 nan 0.000 0.276 58 P C -2.773 174.569 177.300 0.070 0.000 1.261 58 P CA -1.565 61.583 63.100 0.079 0.000 0.800 58 P CB 0.235 31.954 31.700 0.031 0.000 1.066 59 P HA -0.028 nan 4.420 nan 0.000 0.269 59 P C 0.064 177.372 177.300 0.014 0.000 1.215 59 P CA 0.443 63.541 63.100 -0.004 0.000 0.780 59 P CB 0.192 31.882 31.700 -0.017 0.000 0.898 60 S N -2.127 113.583 115.700 0.016 0.000 2.765 60 S HA -0.113 4.362 4.470 0.008 0.000 0.266 60 S C 0.483 175.135 174.600 0.086 0.000 1.302 60 S CA 1.344 59.617 58.200 0.122 0.000 1.274 60 S CB -2.094 61.163 63.200 0.096 0.000 1.559 60 S HN 0.729 nan 8.310 nan 0.000 0.658 61 T N 2.390 116.924 114.554 -0.033 0.000 2.930 61 T HA 0.404 4.758 4.350 0.008 0.000 0.306 61 T C 0.279 174.783 174.700 -0.326 0.000 1.045 61 T CA 0.038 62.000 62.100 -0.230 0.000 1.134 61 T CB 1.100 69.725 68.868 -0.406 0.000 0.961 61 T HN 0.144 nan 8.240 nan 0.000 0.545 62 V N 4.377 124.058 119.914 -0.388 0.000 2.370 62 V HA 0.419 4.544 4.120 0.008 0.000 0.283 62 V C -0.561 175.219 176.094 -0.524 0.000 1.023 62 V CA -0.717 61.408 62.300 -0.292 0.000 0.857 62 V CB 0.597 32.322 31.823 -0.163 0.000 0.985 62 V HN 0.723 nan 8.190 nan 0.000 0.443 63 F N 5.162 124.913 119.950 -0.333 0.000 2.415 63 F HA 0.529 5.059 4.527 0.006 0.000 0.348 63 F C -0.067 175.671 175.800 -0.103 0.000 1.119 63 F CA -0.663 57.174 58.000 -0.272 0.000 1.069 63 F CB 1.606 40.401 39.000 -0.341 0.000 1.124 63 F HN 0.300 nan 8.300 nan 0.000 0.472 64 L N 5.911 127.184 121.223 0.084 0.000 2.272 64 L HA 0.570 4.914 4.340 0.008 0.000 0.284 64 L C -1.023 175.944 176.870 0.163 0.000 1.045 64 L CA -0.451 54.430 54.840 0.068 0.000 0.842 64 L CB 0.567 42.553 42.059 -0.121 0.000 1.224 64 L HN 0.337 nan 8.230 nan 0.000 0.430 65 V N 6.054 126.011 119.914 0.071 0.000 2.326 65 V HA 0.444 4.569 4.120 0.008 0.000 0.281 65 V C -0.338 175.690 176.094 -0.109 0.000 1.015 65 V CA -0.583 61.724 62.300 0.013 0.000 0.823 65 V CB 1.492 33.337 31.823 0.037 0.000 1.009 65 V HN 0.430 nan 8.190 nan 0.000 0.436 66 V N 5.685 125.557 119.914 -0.070 0.000 2.327 66 V HA 0.385 4.509 4.120 0.008 0.000 0.272 66 V C -0.325 175.833 176.094 0.108 0.000 1.019 66 V CA -0.399 61.908 62.300 0.012 0.000 0.814 66 V CB 1.603 33.623 31.823 0.329 0.000 1.040 66 V HN 0.577 nan 8.190 nan 0.000 0.440 67 V N 3.010 122.979 119.914 0.090 0.000 2.327 67 V HA 0.464 4.589 4.120 0.008 0.000 0.272 67 V C -0.669 175.526 176.094 0.169 0.000 1.019 67 V CA -0.210 62.190 62.300 0.166 0.000 0.814 67 V CB 1.647 33.536 31.823 0.109 0.000 1.040 67 V HN 0.804 nan 8.190 nan 0.000 0.440 68 D N 2.744 123.279 120.400 0.226 0.000 2.513 68 D HA 0.221 4.866 4.640 0.008 0.000 0.295 68 D C 0.879 177.208 176.300 0.049 0.000 1.202 68 D CA -0.547 53.504 54.000 0.085 0.000 0.849 68 D CB 0.597 41.505 40.800 0.180 0.000 1.116 68 D HN 0.536 nan 8.370 nan 0.000 0.502 69 Y N 0.177 120.567 120.300 0.151 0.000 2.403 69 Y HA 0.169 4.724 4.550 0.008 0.000 0.291 69 Y C 1.738 177.628 175.900 -0.016 0.000 1.143 69 Y CA 0.920 59.044 58.100 0.039 0.000 1.257 69 Y CB -0.326 38.095 38.460 -0.065 0.000 0.984 69 Y HN 0.216 nan 8.280 nan 0.000 0.550 70 G N 1.170 109.679 108.800 -0.484 0.000 3.314 70 G HA2 0.148 4.112 3.960 0.008 0.000 0.238 70 G HA3 0.148 4.112 3.960 0.008 0.000 0.238 70 G C -0.148 174.677 174.900 -0.125 0.000 1.184 70 G CA -0.016 44.937 45.100 -0.245 0.000 0.806 70 G HN 0.267 nan 8.290 nan 0.000 0.536 71 V N 0.648 120.501 119.914 -0.101 0.000 2.644 71 V HA 0.369 4.494 4.120 0.008 0.000 0.305 71 V C 1.569 177.547 176.094 -0.193 0.000 1.053 71 V CA 2.003 64.216 62.300 -0.145 0.000 1.186 71 V CB 0.525 32.274 31.823 -0.123 0.000 0.895 71 V HN 1.141 nan 8.190 nan 0.000 0.490 72 G N 3.508 112.142 108.800 -0.276 0.000 2.176 72 G HA2 -0.259 3.706 3.960 0.008 0.000 0.253 72 G HA3 -0.259 3.706 3.960 0.008 0.000 0.253 72 G C 0.363 175.268 174.900 0.009 0.000 0.979 72 G CA 0.946 45.996 45.100 -0.083 0.000 0.641 72 G HN 1.584 nan 8.290 nan 0.000 0.530 73 T N -2.009 112.545 114.554 0.000 0.000 2.902 73 T HA 0.632 4.987 4.350 0.008 0.000 0.287 73 T C 1.847 176.573 174.700 0.043 0.000 1.048 73 T CA 1.000 63.107 62.100 0.012 0.000 0.941 73 T CB 1.042 69.909 68.868 -0.001 0.000 1.432 73 T HN 1.091 nan 8.240 nan 0.000 0.586 74 S N -0.825 114.897 115.700 0.036 0.000 2.607 74 S HA 0.016 4.491 4.470 0.008 0.000 0.224 74 S C 0.838 175.472 174.600 0.057 0.000 0.969 74 S CA -0.442 57.787 58.200 0.048 0.000 0.927 74 S CB -0.888 62.334 63.200 0.036 0.000 0.772 74 S HN 0.915 nan 8.310 nan 0.000 0.533 75 R N 2.047 122.578 120.500 0.051 0.000 2.570 75 R HA 0.259 4.604 4.340 0.008 0.000 0.277 75 R C -0.531 175.827 176.300 0.096 0.000 1.039 75 R CA -0.132 56.002 56.100 0.057 0.000 1.065 75 R CB -0.079 30.232 30.300 0.018 0.000 0.964 75 R HN 0.142 nan 8.270 nan 0.000 0.428 76 K N 1.900 122.363 120.400 0.104 0.000 2.237 76 K HA 0.354 4.679 4.320 0.008 0.000 0.270 76 K C -0.342 176.371 176.600 0.187 0.000 1.015 76 K CA -0.133 56.231 56.287 0.130 0.000 0.949 76 K CB 1.255 33.826 32.500 0.118 0.000 0.976 76 K HN 0.773 nan 8.250 nan 0.000 0.472 77 A N 3.611 126.553 122.820 0.204 0.000 2.276 77 A HA 0.587 4.912 4.320 0.008 0.000 0.316 77 A C -0.191 177.559 177.584 0.278 0.000 1.229 77 A CA -0.742 51.485 52.037 0.317 0.000 0.851 77 A CB -0.084 18.983 19.000 0.112 0.000 1.165 77 A HN 0.801 nan 8.150 nan 0.000 0.513 78 I N -0.276 120.488 120.570 0.323 0.000 3.239 78 I HA 0.925 5.100 4.170 0.008 0.000 0.314 78 I C -0.983 175.278 176.117 0.241 0.000 1.126 78 I CA -1.115 60.325 61.300 0.233 0.000 0.973 78 I CB 1.991 40.095 38.000 0.174 0.000 1.252 78 I HN 0.343 nan 8.210 nan 0.000 0.463 82 T N 0.484 115.069 114.554 0.053 0.000 2.918 82 T HA 0.325 4.679 4.350 0.008 0.000 0.283 82 T C 0.921 175.618 174.700 -0.005 0.000 1.001 82 T CA -0.867 61.280 62.100 0.078 0.000 1.041 82 T CB 1.483 70.491 68.868 0.233 0.000 1.028 82 T HN 0.571 nan 8.240 nan 0.000 0.511 83 K N 1.013 121.430 120.400 0.029 0.000 2.585 83 K HA -0.055 4.270 4.320 0.008 0.000 0.194 83 K C 1.270 177.850 176.600 -0.033 0.000 1.037 83 K CA 0.609 56.901 56.287 0.007 0.000 0.964 83 K CB -0.172 32.352 32.500 0.040 0.000 0.787 83 K HN 0.628 nan 8.250 nan 0.000 0.488 84 N N 0.204 118.844 118.700 -0.099 0.000 2.235 84 N HA -0.051 4.694 4.740 0.008 0.000 0.209 84 N C -0.806 174.601 175.510 -0.172 0.000 1.122 84 N CA 0.202 53.151 53.050 -0.168 0.000 0.845 84 N CB 0.266 38.522 38.487 -0.385 0.000 1.004 84 N HN -0.119 nan 8.380 nan 0.000 0.499 85 D N 0.166 120.462 120.400 -0.172 0.000 2.835 85 D HA -0.149 4.496 4.640 0.008 0.000 0.230 85 D C -0.796 175.290 176.300 -0.356 0.000 1.130 85 D CA 0.780 54.638 54.000 -0.237 0.000 0.738 85 D CB -1.416 39.313 40.800 -0.118 0.000 1.090 85 D HN 0.594 nan 8.370 nan 0.000 0.433 86 Q N -0.818 118.761 119.800 -0.368 0.000 2.348 86 Q HA 0.613 4.958 4.340 0.008 0.000 0.271 86 Q C -0.607 175.055 176.000 -0.563 0.000 1.067 86 Q CA -0.758 54.839 55.803 -0.342 0.000 0.839 86 Q CB 1.687 30.385 28.738 -0.067 0.000 1.354 86 Q HN 0.133 nan 8.270 nan 0.000 0.447 87 Y N 0.378 120.534 120.300 -0.239 0.000 2.429 87 Y HA 0.504 5.059 4.550 0.007 0.000 0.342 87 Y C -0.813 174.826 175.900 -0.436 0.000 1.004 87 Y CA -0.697 57.295 58.100 -0.180 0.000 1.075 87 Y CB 1.175 39.582 38.460 -0.089 0.000 1.214 87 Y HN 0.435 nan 8.280 nan 0.000 0.455 88 F N 1.738 121.851 119.950 0.270 0.000 2.499 88 F HA 0.519 5.050 4.527 0.006 0.000 0.333 88 F C -0.790 175.093 175.800 0.138 0.000 1.138 88 F CA -1.128 56.985 58.000 0.189 0.000 0.945 88 F CB 1.412 40.457 39.000 0.074 0.000 1.181 88 F HN 0.062 nan 8.300 nan 0.000 0.435 89 V N 3.731 123.789 119.914 0.240 0.000 2.333 89 V HA 0.865 4.989 4.120 0.008 0.000 0.274 89 V C 0.019 176.134 176.094 0.036 0.000 1.028 89 V CA -0.249 62.166 62.300 0.193 0.000 0.851 89 V CB 0.582 32.518 31.823 0.189 0.000 1.000 89 V HN 0.925 nan 8.190 nan 0.000 0.456 90 A N 7.391 130.194 122.820 -0.028 0.000 2.564 90 A HA 0.914 5.239 4.320 0.008 0.000 0.291 90 A C -3.197 174.272 177.584 -0.191 0.000 1.102 90 A CA -1.236 50.592 52.037 -0.349 0.000 0.660 90 A CB 1.861 20.781 19.000 -0.133 0.000 1.283 90 A HN 0.496 nan 8.150 nan 0.000 0.430 91 P HA 0.228 nan 4.420 nan 0.000 0.277 91 P C -0.922 176.419 177.300 0.070 0.000 1.240 91 P CA 0.190 63.350 63.100 0.101 0.000 0.798 91 P CB 0.837 32.578 31.700 0.069 0.000 0.979 92 D N 1.989 122.459 120.400 0.116 0.000 2.688 92 D HA -0.000 4.644 4.640 0.008 0.000 0.228 92 D C 0.478 176.820 176.300 0.070 0.000 1.116 92 D CA -0.088 53.974 54.000 0.104 0.000 1.023 92 D CB -1.163 39.714 40.800 0.127 0.000 1.100 92 D HN 0.190 nan 8.370 nan 0.000 0.487 93 N N 0.796 119.520 118.700 0.041 0.000 2.197 93 N HA 0.185 4.929 4.740 0.008 0.000 0.228 93 N C 1.243 176.802 175.510 0.081 0.000 1.212 93 N CA 0.066 53.138 53.050 0.037 0.000 0.883 93 N CB 0.614 39.062 38.487 -0.066 0.000 1.107 93 N HN 0.214 nan 8.380 nan 0.000 0.519 94 G N -0.377 108.469 108.800 0.076 0.000 2.194 94 G HA2 -0.314 3.650 3.960 0.008 0.000 0.236 94 G HA3 -0.314 3.650 3.960 0.008 0.000 0.236 94 G C 0.705 175.610 174.900 0.009 0.000 0.987 94 G CA 0.173 45.313 45.100 0.066 0.000 0.635 94 G HN 0.365 nan 8.290 nan 0.000 0.520 95 V N 1.046 120.956 119.914 -0.005 0.000 2.594 95 V HA 0.089 4.214 4.120 0.008 0.000 0.253 95 V C 2.246 178.264 176.094 -0.126 0.000 1.069 95 V CA 2.410 64.680 62.300 -0.051 0.000 1.082 95 V CB -0.161 31.641 31.823 -0.035 0.000 0.680 95 V HN 0.497 nan 8.190 nan 0.000 0.469 96 L N -0.382 120.753 121.223 -0.146 0.000 2.629 96 L HA 0.052 4.397 4.340 0.008 0.000 0.230 96 L C 2.116 178.813 176.870 -0.287 0.000 1.151 96 L CA 0.381 55.048 54.840 -0.288 0.000 0.924 96 L CB -0.630 41.231 42.059 -0.329 0.000 1.137 96 L HN 0.276 nan 8.230 nan 0.000 0.457 97 T N 0.211 114.669 114.554 -0.161 0.000 2.635 97 T HA -0.182 4.172 4.350 0.008 0.000 0.267 97 T C 2.045 176.623 174.700 -0.205 0.000 1.040 97 T CA 1.642 63.683 62.100 -0.098 0.000 1.156 97 T CB -0.064 68.761 68.868 -0.071 0.000 0.863 97 T HN 0.156 nan 8.240 nan 0.000 0.430 98 V N 2.084 121.819 119.914 -0.299 0.000 2.307 98 V HA -0.154 3.970 4.120 0.008 0.000 0.245 98 V C 2.847 178.642 176.094 -0.499 0.000 1.045 98 V CA 1.769 63.833 62.300 -0.394 0.000 1.024 98 V CB -1.132 30.448 31.823 -0.406 0.000 0.651 98 V HN 0.522 nan 8.190 nan 0.000 0.449 99 V N -0.258 119.380 119.914 -0.460 0.000 2.407 99 V HA -0.165 3.960 4.120 0.008 0.000 0.248 99 V C 2.565 178.428 176.094 -0.386 0.000 1.055 99 V CA 1.878 63.878 62.300 -0.500 0.000 1.049 99 V CB -1.611 29.834 31.823 -0.631 0.000 0.662 99 V HN 0.395 nan 8.190 nan 0.000 0.455 100 A N 0.741 123.338 122.820 -0.372 0.000 1.877 100 A HA -0.248 4.077 4.320 0.008 0.000 0.216 100 A C 2.236 179.730 177.584 -0.149 0.000 1.186 100 A CA 2.236 54.107 52.037 -0.275 0.000 0.620 100 A CB -0.667 18.084 19.000 -0.414 0.000 0.822 100 A HN 0.668 nan 8.150 nan 0.000 0.443 101 E N -0.057 120.038 120.200 -0.175 0.000 2.107 101 E HA -0.138 4.217 4.350 0.008 0.000 0.191 101 E C 1.859 178.347 176.600 -0.186 0.000 0.982 101 E CA 1.491 57.809 56.400 -0.136 0.000 0.809 101 E CB -0.131 29.482 29.700 -0.145 0.000 0.756 101 E HN 0.546 nan 8.360 nan 0.000 0.459 102 E N -0.763 119.221 120.200 -0.360 0.000 2.112 102 E HA -0.094 4.261 4.350 0.008 0.000 0.190 102 E C 1.508 178.019 176.600 -0.149 0.000 0.979 102 E CA 0.841 57.001 56.400 -0.401 0.000 0.814 102 E CB -0.156 28.988 29.700 -0.927 0.000 0.762 102 E HN 0.440 nan 8.360 nan 0.000 0.460 103 Y N -0.087 120.193 120.300 -0.032 0.000 2.497 103 Y HA 0.375 4.931 4.550 0.009 0.000 0.265 103 Y C 1.209 177.109 175.900 -0.000 0.000 1.111 103 Y CA 0.237 58.350 58.100 0.021 0.000 1.288 103 Y CB 0.310 38.803 38.460 0.056 0.000 1.082 103 Y HN -0.011 nan 8.280 nan 0.000 0.536 104 G N 0.325 109.191 108.800 0.111 0.000 2.777 104 G HA2 -0.086 3.879 3.960 0.008 0.000 0.686 104 G HA3 -0.086 3.879 3.960 0.008 0.000 0.686 104 G C -1.164 173.769 174.900 0.054 0.000 1.177 104 G CA -0.710 44.431 45.100 0.068 0.000 0.775 104 G HN 0.018 nan 8.290 nan 0.000 0.613 105 V N 2.315 122.249 119.914 0.032 0.000 2.383 105 V HA 0.592 4.717 4.120 0.008 0.000 0.275 105 V C 1.374 177.492 176.094 0.039 0.000 1.036 105 V CA 0.691 62.998 62.300 0.013 0.000 0.889 105 V CB 0.810 32.631 31.823 -0.003 0.000 0.985 105 V HN 1.784 nan 8.190 nan 0.000 0.459 106 A N 4.093 126.935 122.820 0.036 0.000 1.956 106 A HA 0.295 4.619 4.320 0.008 0.000 0.212 106 A C 0.756 178.373 177.584 0.056 0.000 1.188 106 A CA 0.584 52.646 52.037 0.041 0.000 0.675 106 A CB 0.224 19.241 19.000 0.027 0.000 0.845 106 A HN 0.794 nan 8.150 nan 0.000 0.455 107 E N -1.117 119.122 120.200 0.064 0.000 2.400 107 E HA 0.532 4.887 4.350 0.008 0.000 0.285 107 E C -2.129 174.526 176.600 0.092 0.000 1.005 107 E CA -0.553 55.896 56.400 0.082 0.000 0.816 107 E CB 1.268 31.025 29.700 0.095 0.000 1.220 107 E HN 0.235 nan 8.360 nan 0.000 0.426 108 I N 3.173 123.799 120.570 0.095 0.000 2.498 108 I HA 0.546 4.720 4.170 0.008 0.000 0.290 108 I C -0.376 175.806 176.117 0.108 0.000 1.032 108 I CA -0.955 60.407 61.300 0.102 0.000 1.073 108 I CB 1.701 39.764 38.000 0.104 0.000 1.251 108 I HN 0.263 nan 8.210 nan 0.000 0.426 109 R N 3.857 124.428 120.500 0.118 0.000 2.740 109 R HA 0.454 4.798 4.340 0.008 0.000 0.282 109 R C -0.802 175.569 176.300 0.119 0.000 0.969 109 R CA -0.850 55.315 56.100 0.108 0.000 0.918 109 R CB 2.598 32.961 30.300 0.105 0.000 1.175 109 R HN 0.657 nan 8.270 nan 0.000 0.464 110 E N 2.487 122.750 120.200 0.105 0.000 2.266 110 E HA 0.241 4.596 4.350 0.008 0.000 0.277 110 E C -0.441 176.227 176.600 0.114 0.000 1.018 110 E CA -0.561 55.908 56.400 0.114 0.000 0.840 110 E CB 0.928 30.685 29.700 0.096 0.000 1.082 110 E HN 0.437 nan 8.360 nan 0.000 0.395 111 I N 4.992 125.645 120.570 0.139 0.000 2.389 111 I HA 0.018 4.193 4.170 0.008 0.000 0.295 111 I C 0.529 176.736 176.117 0.149 0.000 1.117 111 I CA 0.555 61.947 61.300 0.154 0.000 1.317 111 I CB 0.335 38.439 38.000 0.174 0.000 1.431 111 I HN 0.719 nan 8.210 nan 0.000 0.521 112 E N 2.941 123.192 120.200 0.085 0.000 2.474 112 E HA 0.034 4.389 4.350 0.008 0.000 0.215 112 E C 0.432 176.973 176.600 -0.097 0.000 0.867 112 E CA -0.174 56.242 56.400 0.028 0.000 1.135 112 E CB 0.382 30.091 29.700 0.015 0.000 1.147 112 E HN 0.446 nan 8.360 nan 0.000 0.534 113 N N 2.452 121.081 118.700 -0.118 0.000 2.434 113 N HA -0.001 4.744 4.740 0.008 0.000 0.273 113 N C 0.496 175.681 175.510 -0.543 0.000 1.210 113 N CA 0.197 53.108 53.050 -0.233 0.000 0.992 113 N CB 0.201 38.598 38.487 -0.150 0.000 1.355 113 N HN 0.128 nan 8.380 nan 0.000 0.495 114 R N 1.357 121.420 120.500 -0.729 0.000 2.241 114 R HA -0.069 4.276 4.340 0.008 0.000 0.224 114 R C 0.664 176.467 176.300 -0.830 0.000 1.101 114 R CA 0.738 56.060 56.100 -1.297 0.000 0.995 114 R CB 0.248 30.123 30.300 -0.708 0.000 0.870 114 R HN 0.482 nan 8.270 nan 0.000 0.463 115 E N 0.674 120.602 120.200 -0.454 0.000 2.418 115 E HA -0.082 4.273 4.350 0.008 0.000 0.197 115 E C 1.649 178.129 176.600 -0.200 0.000 1.026 115 E CA 0.710 56.952 56.400 -0.264 0.000 0.862 115 E CB 0.108 29.686 29.700 -0.203 0.000 0.799 115 E HN 0.427 nan 8.360 nan 0.000 0.518 116 L N 0.025 121.126 121.223 -0.203 0.000 2.529 116 L HA 0.086 4.430 4.340 0.008 0.000 0.223 116 L C 0.530 177.614 176.870 0.357 0.000 1.113 116 L CA -0.156 54.686 54.840 0.003 0.000 0.861 116 L CB -0.084 42.003 42.059 0.047 0.000 1.012 116 L HN -0.078 nan 8.230 nan 0.000 0.461 117 F N -0.799 119.165 119.950 0.022 0.000 2.490 117 F HA -0.058 4.474 4.527 0.007 0.000 0.336 117 F C 1.398 177.251 175.800 0.088 0.000 1.178 117 F CA -0.919 57.094 58.000 0.022 0.000 1.301 117 F CB -0.095 38.873 39.000 -0.054 0.000 1.175 117 F HN -0.099 nan 8.300 nan 0.000 0.593 118 Y N 0.958 121.333 120.300 0.125 0.000 2.337 118 Y HA 0.127 4.682 4.550 0.008 0.000 0.293 118 Y C 0.226 176.150 175.900 0.040 0.000 1.123 118 Y CA 1.029 59.155 58.100 0.043 0.000 1.201 118 Y CB 0.141 38.578 38.460 -0.039 0.000 1.011 118 Y HN 0.374 nan 8.280 nan 0.000 0.545 119 K N 0.373 120.712 120.400 -0.102 0.000 2.469 119 K HA 0.187 4.512 4.320 0.008 0.000 0.254 119 K C 0.382 176.973 176.600 -0.016 0.000 0.939 119 K CA -0.742 55.423 56.287 -0.203 0.000 0.812 119 K CB 2.643 34.956 32.500 -0.311 0.000 1.301 119 K HN -0.181 nan 8.250 nan 0.000 0.433 120 K N 1.195 121.568 120.400 -0.045 0.000 2.063 120 K HA -0.120 4.204 4.320 0.008 0.000 0.208 120 K C -0.186 176.427 176.600 0.020 0.000 1.048 120 K CA 1.556 57.838 56.287 -0.008 0.000 0.928 120 K CB 0.067 32.543 32.500 -0.040 0.000 0.713 120 K HN 0.455 nan 8.250 nan 0.000 0.442 121 N N 1.718 120.399 118.700 -0.030 0.000 2.706 121 N HA 0.241 4.985 4.740 0.008 0.000 0.240 121 N C -2.713 172.737 175.510 -0.101 0.000 1.039 121 N CA -1.636 51.386 53.050 -0.046 0.000 0.888 121 N CB 1.773 40.219 38.487 -0.069 0.000 1.128 121 N HN 0.028 nan 8.380 nan 0.000 0.512 122 P HA -0.016 nan 4.420 nan 0.000 0.267 122 P C -0.049 177.153 177.300 -0.163 0.000 1.200 122 P CA -0.213 62.794 63.100 -0.155 0.000 0.772 122 P CB 0.578 32.089 31.700 -0.315 0.000 0.855 123 S N 1.484 117.119 115.700 -0.109 0.000 2.576 123 S HA 0.068 4.542 4.470 0.008 0.000 0.272 123 S C 0.731 175.307 174.600 -0.039 0.000 1.352 123 S CA -0.108 57.995 58.200 -0.161 0.000 1.021 123 S CB -0.091 63.116 63.200 0.013 0.000 0.887 123 S HN 0.198 nan 8.310 nan 0.000 0.542 124 F N 0.998 121.005 119.950 0.095 0.000 2.325 124 F HA 0.090 4.621 4.527 0.008 0.000 0.299 124 F C 2.498 178.244 175.800 -0.090 0.000 1.090 124 F CA 1.063 59.093 58.000 0.050 0.000 1.392 124 F CB -0.961 38.051 39.000 0.019 0.000 1.053 124 F HN 0.812 nan 8.300 nan 0.000 0.521 125 T N -4.421 110.197 114.554 0.106 0.000 3.182 125 T HA 0.185 4.540 4.350 0.008 0.000 0.277 125 T C 0.049 174.753 174.700 0.006 0.000 1.013 125 T CA -0.005 62.087 62.100 -0.014 0.000 0.900 125 T CB -0.478 68.383 68.868 -0.012 0.000 1.098 125 T HN 0.017 nan 8.240 nan 0.000 0.543 126 F N 2.261 122.138 119.950 -0.121 0.000 2.566 126 F HA 0.413 4.945 4.527 0.008 0.000 0.347 126 F C 0.384 176.211 175.800 0.045 0.000 1.515 126 F CA -1.992 55.925 58.000 -0.138 0.000 1.103 126 F CB 0.022 38.899 39.000 -0.204 0.000 1.385 126 F HN 0.081 nan 8.300 nan 0.000 0.560 127 H N 0.420 119.543 119.070 0.089 0.000 2.489 127 H HA 0.033 4.594 4.556 0.008 0.000 0.293 127 H C 2.361 177.663 175.328 -0.043 0.000 1.066 127 H CA 0.976 56.944 56.048 -0.133 0.000 1.305 127 H CB -0.418 29.208 29.762 -0.227 0.000 1.386 127 H HN 0.516 nan 8.280 nan 0.000 0.551 128 G N 0.355 109.412 108.800 0.428 0.000 2.469 128 G HA2 -0.314 3.651 3.960 0.008 0.000 0.220 128 G HA3 -0.314 3.651 3.960 0.008 0.000 0.220 128 G C 1.875 176.829 174.900 0.089 0.000 1.136 128 G CA 0.853 46.323 45.100 0.617 0.000 0.759 128 G HN 0.390 nan 8.290 nan 0.000 0.562 129 R N -0.031 120.046 120.500 -0.706 0.000 2.090 129 R HA 0.013 4.358 4.340 0.008 0.000 0.219 129 R C 1.562 177.654 176.300 -0.348 0.000 1.100 129 R CA 1.195 56.861 56.100 -0.723 0.000 0.991 129 R CB -0.030 29.445 30.300 -1.376 0.000 0.893 129 R HN 0.162 nan 8.270 nan 0.000 0.443 130 D N -0.167 120.069 120.400 -0.274 0.000 2.289 130 D HA 0.036 4.681 4.640 0.008 0.000 0.207 130 D C 1.640 177.751 176.300 -0.315 0.000 0.966 130 D CA 0.903 54.829 54.000 -0.123 0.000 0.868 130 D CB 0.525 41.241 40.800 -0.141 0.000 0.943 130 D HN 0.362 nan 8.370 nan 0.000 0.514 131 I N -1.488 118.803 120.570 -0.466 0.000 3.878 131 I HA -0.004 4.171 4.170 0.008 0.000 0.273 131 I C 1.416 177.328 176.117 -0.342 0.000 1.165 131 I CA -0.014 60.861 61.300 -0.709 0.000 1.360 131 I CB 0.126 37.395 38.000 -1.219 0.000 1.539 131 I HN -0.233 nan 8.210 nan 0.000 0.447 132 F N 2.072 121.984 119.950 -0.064 0.000 2.084 132 F HA -0.090 4.442 4.527 0.007 0.000 0.296 132 F C 2.731 178.524 175.800 -0.011 0.000 1.111 132 F CA 1.550 59.562 58.000 0.020 0.000 1.224 132 F CB -1.127 37.939 39.000 0.111 0.000 0.991 132 F HN -0.007 nan 8.300 nan 0.000 0.471 133 A N 0.855 123.763 122.820 0.147 0.000 1.865 133 A HA -0.140 4.185 4.320 0.008 0.000 0.217 133 A C 0.003 177.545 177.584 -0.070 0.000 1.191 133 A CA 1.905 53.926 52.037 -0.028 0.000 0.623 133 A CB -2.225 16.723 19.000 -0.086 0.000 0.826 133 A HN 0.270 nan 8.150 nan 0.000 0.444 134 P HA -0.094 nan 4.420 nan 0.000 0.217 134 P C 1.633 178.952 177.300 0.032 0.000 1.150 134 P CA 1.439 64.509 63.100 -0.049 0.000 0.832 134 P CB -0.238 31.507 31.700 0.076 0.000 0.787 135 V N 1.000 120.995 119.914 0.135 0.000 2.295 135 V HA -0.228 3.896 4.120 0.008 0.000 0.246 135 V C 2.881 179.034 176.094 0.098 0.000 1.049 135 V CA 2.294 64.708 62.300 0.189 0.000 1.024 135 V CB -1.660 30.278 31.823 0.192 0.000 0.648 135 V HN 0.107 nan 8.190 nan 0.000 0.447 136 A N -0.124 122.721 122.820 0.042 0.000 1.902 136 A HA -0.129 4.196 4.320 0.008 0.000 0.217 136 A C 2.427 179.958 177.584 -0.087 0.000 1.181 136 A CA 2.087 54.108 52.037 -0.027 0.000 0.623 136 A CB -0.777 18.183 19.000 -0.066 0.000 0.818 136 A HN 0.577 nan 8.150 nan 0.000 0.443 137 A N -0.991 121.748 122.820 -0.135 0.000 1.908 137 A HA -0.213 4.111 4.320 0.008 0.000 0.218 137 A C 2.084 179.556 177.584 -0.186 0.000 1.181 137 A CA 1.699 53.616 52.037 -0.201 0.000 0.627 137 A CB -0.921 17.907 19.000 -0.287 0.000 0.818 137 A HN 0.659 nan 8.150 nan 0.000 0.445 138 H N -0.324 118.720 119.070 -0.043 0.000 2.357 138 H HA -0.011 4.550 4.556 0.007 0.000 0.301 138 H C 2.150 177.433 175.328 -0.074 0.000 1.082 138 H CA 1.586 57.607 56.048 -0.044 0.000 1.342 138 H CB -0.425 29.324 29.762 -0.023 0.000 1.389 138 H HN 0.416 nan 8.280 nan 0.000 0.511 139 L N 0.435 121.673 121.223 0.025 0.000 2.042 139 L HA -0.147 4.198 4.340 0.008 0.000 0.210 139 L C 1.290 178.079 176.870 -0.135 0.000 1.076 139 L CA 0.917 55.697 54.840 -0.099 0.000 0.749 139 L CB -0.377 41.591 42.059 -0.152 0.000 0.893 139 L HN 0.194 nan 8.230 nan 0.000 0.432 143 L N 3.061 124.259 121.223 -0.042 0.000 2.601 143 L HA 0.412 4.757 4.340 0.008 0.000 0.277 143 L C -2.007 174.816 176.870 -0.079 0.000 1.219 143 L CA -0.865 53.948 54.840 -0.045 0.000 0.915 143 L CB 0.174 42.222 42.059 -0.018 0.000 1.160 143 L HN -0.109 nan 8.230 nan 0.000 0.494 144 P HA -0.010 nan 4.420 nan 0.000 0.268 144 P C 0.415 177.682 177.300 -0.056 0.000 1.205 144 P CA -0.366 62.700 63.100 -0.056 0.000 0.771 144 P CB 0.719 32.401 31.700 -0.030 0.000 0.858 145 L N 4.405 125.597 121.223 -0.053 0.000 2.042 145 L HA -0.218 4.126 4.340 0.008 0.000 0.210 145 L C 1.982 178.862 176.870 0.017 0.000 1.076 145 L CA 1.901 56.731 54.840 -0.017 0.000 0.749 145 L CB -1.230 40.861 42.059 0.053 0.000 0.893 145 L HN 0.508 nan 8.230 nan 0.000 0.432 146 E N -1.483 118.728 120.200 0.019 0.000 2.267 146 E HA -0.241 4.113 4.350 0.008 0.000 0.197 146 E C 1.608 178.210 176.600 0.004 0.000 0.998 146 E CA 0.816 57.228 56.400 0.019 0.000 0.830 146 E CB -0.391 29.319 29.700 0.016 0.000 0.751 146 E HN 0.415 nan 8.360 nan 0.000 0.491 147 R N 0.746 121.239 120.500 -0.013 0.000 2.276 147 R HA 0.058 4.403 4.340 0.008 0.000 0.203 147 R C 2.086 178.369 176.300 -0.028 0.000 1.017 147 R CA 0.416 56.497 56.100 -0.031 0.000 1.010 147 R CB -0.272 29.997 30.300 -0.052 0.000 0.900 147 R HN 0.195 nan 8.270 nan 0.000 0.469 148 V N -0.364 119.550 119.914 0.001 0.000 2.548 148 V HA 0.060 4.184 4.120 0.008 0.000 0.249 148 V C 1.378 177.489 176.094 0.028 0.000 1.055 148 V CA 1.635 63.950 62.300 0.026 0.000 1.065 148 V CB -0.283 31.578 31.823 0.064 0.000 0.681 148 V HN 0.552 nan 8.190 nan 0.000 0.462 149 G N -0.986 107.830 108.800 0.027 0.000 2.345 149 G HA2 0.133 4.098 3.960 0.008 0.000 0.285 149 G HA3 0.133 4.098 3.960 0.008 0.000 0.285 149 G C -2.110 172.810 174.900 0.035 0.000 1.297 149 G CA -0.624 44.492 45.100 0.026 0.000 0.875 149 G HN 0.062 nan 8.290 nan 0.000 0.506 150 D N 0.636 121.058 120.400 0.037 0.000 2.344 150 D HA 0.400 5.045 4.640 0.008 0.000 0.244 150 D C 0.740 177.072 176.300 0.054 0.000 1.134 150 D CA 0.006 54.029 54.000 0.039 0.000 0.930 150 D CB 0.926 41.747 40.800 0.034 0.000 1.175 150 D HN 0.396 nan 8.370 nan 0.000 0.437 151 R N 0.325 120.857 120.500 0.054 0.000 2.679 151 R HA 0.462 4.807 4.340 0.008 0.000 0.269 151 R C -0.157 176.184 176.300 0.068 0.000 1.076 151 R CA -0.362 55.776 56.100 0.065 0.000 1.160 151 R CB 0.561 30.897 30.300 0.060 0.000 1.054 151 R HN 0.302 nan 8.270 nan 0.000 0.507 152 L N 1.776 123.048 121.223 0.081 0.000 2.341 152 L HA 0.331 4.676 4.340 0.008 0.000 0.267 152 L C 0.814 177.739 176.870 0.091 0.000 1.009 152 L CA -0.555 54.336 54.840 0.086 0.000 0.819 152 L CB 1.893 44.015 42.059 0.105 0.000 1.323 152 L HN 0.525 nan 8.230 nan 0.000 0.425 153 L N 0.249 121.520 121.223 0.081 0.000 2.590 153 L HA 0.214 4.559 4.340 0.008 0.000 0.227 153 L C 0.524 177.448 176.870 0.090 0.000 1.099 153 L CA 0.180 55.067 54.840 0.077 0.000 0.872 153 L CB 0.300 42.390 42.059 0.050 0.000 1.088 153 L HN 0.724 nan 8.230 nan 0.000 0.479 154 S N -0.822 114.936 115.700 0.097 0.000 2.685 154 S HA 0.695 5.169 4.470 0.008 0.000 0.282 154 S C -1.136 173.559 174.600 0.157 0.000 1.159 154 S CA -0.645 57.594 58.200 0.064 0.000 0.833 154 S CB 2.187 65.366 63.200 -0.035 0.000 1.151 154 S HN 0.154 nan 8.310 nan 0.000 0.485 155 Y N -1.645 118.665 120.300 0.017 0.000 2.581 155 Y HA 0.712 5.266 4.550 0.008 0.000 0.337 155 Y C -0.874 175.030 175.900 0.007 0.000 1.108 155 Y CA -1.194 56.916 58.100 0.017 0.000 1.033 155 Y CB 0.549 39.016 38.460 0.012 0.000 1.318 155 Y HN 0.537 nan 8.280 nan 0.000 0.459 156 E N 1.825 122.085 120.200 0.101 0.000 2.384 156 E HA 0.334 4.688 4.350 0.008 0.000 0.266 156 E C -0.890 175.738 176.600 0.046 0.000 1.012 156 E CA -0.102 56.311 56.400 0.022 0.000 0.901 156 E CB 1.833 31.573 29.700 0.066 0.000 0.967 156 E HN 0.540 nan 8.360 nan 0.000 0.435 157 V N 4.186 124.068 119.914 -0.055 0.000 2.604 157 V HA 0.278 4.403 4.120 0.008 0.000 0.305 157 V C 0.292 176.383 176.094 -0.005 0.000 1.043 157 V CA -0.799 61.489 62.300 -0.020 0.000 0.888 157 V CB 1.706 33.456 31.823 -0.122 0.000 0.995 157 V HN 0.495 nan 8.190 nan 0.000 0.429 158 L N 4.644 125.870 121.223 0.006 0.000 2.360 158 L HA 0.343 4.687 4.340 0.008 0.000 0.276 158 L C 0.762 177.622 176.870 -0.016 0.000 1.121 158 L CA -0.136 54.702 54.840 -0.004 0.000 0.845 158 L CB 0.523 42.570 42.059 -0.019 0.000 1.143 158 L HN 0.650 nan 8.230 nan 0.000 0.452 162 K N 5.209 125.616 120.400 0.012 0.000 2.524 162 K HA 0.104 4.428 4.320 0.008 0.000 0.279 162 K C -2.001 174.614 176.600 0.025 0.000 0.993 162 K CA -0.574 55.724 56.287 0.018 0.000 1.030 162 K CB 0.542 33.048 32.500 0.010 0.000 0.891 162 K HN 0.265 nan 8.250 nan 0.000 0.488 163 P HA 0.002 nan 4.420 nan 0.000 0.271 163 P C -0.889 176.431 177.300 0.033 0.000 1.226 163 P CA -0.359 62.766 63.100 0.042 0.000 0.765 163 P CB 0.839 32.579 31.700 0.067 0.000 0.835 164 V N 1.593 121.523 119.914 0.025 0.000 3.074 164 V HA 0.580 4.705 4.120 0.008 0.000 0.314 164 V C -0.397 175.705 176.094 0.014 0.000 1.117 164 V CA -1.099 61.211 62.300 0.016 0.000 1.014 164 V CB 2.119 33.947 31.823 0.009 0.000 1.057 164 V HN 0.201 nan 8.190 nan 0.000 0.438 165 V N 3.176 123.092 119.914 0.003 0.000 2.370 165 V HA 0.613 4.738 4.120 0.008 0.000 0.279 165 V C -0.172 175.916 176.094 -0.010 0.000 1.029 165 V CA -0.032 62.264 62.300 -0.007 0.000 0.870 165 V CB 0.823 32.631 31.823 -0.025 0.000 0.984 165 V HN 1.183 nan 8.190 nan 0.000 0.451 166 E N 4.695 124.890 120.200 -0.008 0.000 2.287 166 E HA 0.434 4.789 4.350 0.008 0.000 0.274 166 E C -0.736 175.858 176.600 -0.010 0.000 0.896 166 E CA -0.996 55.399 56.400 -0.009 0.000 0.788 166 E CB 1.124 30.822 29.700 -0.003 0.000 1.244 166 E HN 0.474 nan 8.360 nan 0.000 0.408 167 N N 3.913 122.603 118.700 -0.016 0.000 2.614 167 N HA -0.238 4.507 4.740 0.008 0.000 0.276 167 N C -0.566 174.933 175.510 -0.018 0.000 1.119 167 N CA 1.557 54.597 53.050 -0.016 0.000 0.742 167 N CB -0.780 37.701 38.487 -0.010 0.000 0.900 167 N HN 1.007 nan 8.380 nan 0.000 0.549 168 E N -3.096 117.085 120.200 -0.030 0.000 3.799 168 E HA -0.325 4.030 4.350 0.008 0.000 0.320 168 E C 0.152 176.735 176.600 -0.028 0.000 0.760 168 E CA 1.874 58.252 56.400 -0.038 0.000 1.153 168 E CB -0.768 28.916 29.700 -0.028 0.000 1.589 168 E HN 0.891 nan 8.360 nan 0.000 0.448 169 K N -0.653 119.740 120.400 -0.012 0.000 2.509 169 K HA 0.705 5.029 4.320 0.008 0.000 0.266 169 K C -0.557 176.058 176.600 0.025 0.000 0.987 169 K CA -0.766 55.530 56.287 0.016 0.000 0.868 169 K CB 2.321 34.838 32.500 0.027 0.000 1.421 169 K HN 0.054 nan 8.250 nan 0.000 0.444 170 V N -0.883 119.068 119.914 0.062 0.000 2.540 170 V HA 0.623 4.748 4.120 0.008 0.000 0.302 170 V C -0.334 175.793 176.094 0.055 0.000 1.035 170 V CA -0.841 61.498 62.300 0.065 0.000 0.873 170 V CB 1.294 33.188 31.823 0.118 0.000 0.992 170 V HN 0.888 nan 8.190 nan 0.000 0.428 171 I N 4.042 124.635 120.570 0.038 0.000 2.412 171 I HA 0.939 5.114 4.170 0.008 0.000 0.296 171 I C 0.354 176.488 176.117 0.028 0.000 0.987 171 I CA 0.158 61.476 61.300 0.030 0.000 1.180 171 I CB 1.559 39.572 38.000 0.022 0.000 1.340 171 I HN 1.029 nan 8.210 nan 0.000 0.455 172 G N 5.652 114.464 108.800 0.021 0.000 2.664 172 G HA2 0.505 4.470 3.960 0.008 0.000 0.303 172 G HA3 0.505 4.470 3.960 0.008 0.000 0.303 172 G C -1.837 173.061 174.900 -0.003 0.000 1.243 172 G CA -0.514 44.594 45.100 0.013 0.000 0.826 172 G HN 0.572 nan 8.290 nan 0.000 0.498 173 E N -1.341 118.844 120.200 -0.025 0.000 2.408 173 E HA 0.516 4.871 4.350 0.008 0.000 0.275 173 E C -1.176 175.373 176.600 -0.085 0.000 0.935 173 E CA -0.879 55.496 56.400 -0.042 0.000 0.775 173 E CB 3.039 32.718 29.700 -0.034 0.000 1.277 173 E HN 0.266 nan 8.360 nan 0.000 0.455 174 V N 2.098 121.964 119.914 -0.081 0.000 2.470 174 V HA 0.154 4.278 4.120 0.008 0.000 0.276 174 V C 0.659 176.651 176.094 -0.170 0.000 1.040 174 V CA 0.717 62.953 62.300 -0.107 0.000 1.008 174 V CB 0.664 32.445 31.823 -0.069 0.000 0.990 174 V HN 0.936 nan 8.190 nan 0.000 0.477 175 A N 6.091 128.746 122.820 -0.276 0.000 1.924 175 A HA 0.470 4.794 4.320 0.008 0.000 0.211 175 A C 0.687 178.110 177.584 -0.269 0.000 1.198 175 A CA 0.691 52.453 52.037 -0.457 0.000 0.657 175 A CB 0.207 18.690 19.000 -0.862 0.000 0.852 175 A HN 0.645 nan 8.150 nan 0.000 0.454 176 I N -0.287 120.170 120.570 -0.189 0.000 2.692 176 I HA 0.330 4.505 4.170 0.008 0.000 0.293 176 I C -1.607 174.475 176.117 -0.059 0.000 1.200 176 I CA -0.735 60.504 61.300 -0.102 0.000 1.036 176 I CB 2.631 40.580 38.000 -0.085 0.000 1.258 176 I HN -0.175 nan 8.210 nan 0.000 0.421 177 V N 4.591 124.482 119.914 -0.038 0.000 2.357 177 V HA 0.247 4.372 4.120 0.008 0.000 0.284 177 V C -0.363 175.725 176.094 -0.010 0.000 1.018 177 V CA -0.524 61.765 62.300 -0.018 0.000 0.841 177 V CB 1.489 33.297 31.823 -0.025 0.000 0.991 177 V HN 0.845 nan 8.190 nan 0.000 0.437 178 D N 3.048 123.461 120.400 0.022 0.000 2.478 178 D HA 0.139 4.784 4.640 0.008 0.000 0.274 178 D C 1.245 177.512 176.300 -0.054 0.000 1.234 178 D CA -0.223 53.786 54.000 0.015 0.000 1.069 178 D CB 0.407 41.271 40.800 0.105 0.000 1.113 178 D HN 0.293 nan 8.370 nan 0.000 0.571 179 T N -0.849 113.599 114.554 -0.176 0.000 2.803 179 T HA -0.116 4.239 4.350 0.008 0.000 0.269 179 T C 1.252 175.681 174.700 -0.450 0.000 1.052 179 T CA 1.203 63.075 62.100 -0.380 0.000 1.136 179 T CB -0.501 67.999 68.868 -0.613 0.000 0.864 179 T HN 0.342 nan 8.240 nan 0.000 0.467 180 F N 0.497 120.412 119.950 -0.058 0.000 2.710 180 F HA 0.347 4.879 4.527 0.008 0.000 0.298 180 F C 2.068 177.823 175.800 -0.074 0.000 1.137 180 F CA 0.189 58.136 58.000 -0.087 0.000 1.444 180 F CB -0.388 38.526 39.000 -0.142 0.000 1.111 180 F HN 0.293 nan 8.300 nan 0.000 0.580 181 G N -0.127 108.717 108.800 0.073 0.000 2.159 181 G HA2 -0.260 3.704 3.960 0.008 0.000 0.227 181 G HA3 -0.260 3.704 3.960 0.008 0.000 0.227 181 G C 0.028 174.962 174.900 0.056 0.000 0.986 181 G CA -0.443 44.679 45.100 0.036 0.000 0.651 181 G HN 0.242 nan 8.290 nan 0.000 0.523 182 N N 0.097 118.865 118.700 0.112 0.000 2.492 182 N HA 0.340 5.085 4.740 0.008 0.000 0.260 182 N C 0.205 175.762 175.510 0.077 0.000 1.215 182 N CA 0.229 53.355 53.050 0.127 0.000 0.923 182 N CB 1.640 40.254 38.487 0.210 0.000 1.092 182 N HN 0.118 nan 8.380 nan 0.000 0.448 183 V N 1.490 121.437 119.914 0.055 0.000 2.277 183 V HA 0.124 4.249 4.120 0.008 0.000 0.269 183 V C 0.472 176.562 176.094 -0.006 0.000 1.036 183 V CA -0.550 61.753 62.300 0.006 0.000 0.821 183 V CB 0.769 32.580 31.823 -0.021 0.000 1.052 183 V HN 0.594 nan 8.190 nan 0.000 0.462 184 S N 4.232 119.916 115.700 -0.027 0.000 2.499 184 S HA 0.566 5.040 4.470 0.008 0.000 0.279 184 S C 0.467 174.996 174.600 -0.119 0.000 1.219 184 S CA -0.269 57.899 58.200 -0.054 0.000 1.062 184 S CB 0.965 64.135 63.200 -0.050 0.000 0.978 184 S HN 0.938 nan 8.310 nan 0.000 0.489 185 T N 1.870 116.367 114.554 -0.096 0.000 2.880 185 T HA 0.373 4.728 4.350 0.008 0.000 0.279 185 T C 0.819 175.387 174.700 -0.221 0.000 0.990 185 T CA -0.656 61.368 62.100 -0.127 0.000 0.938 185 T CB 0.432 69.271 68.868 -0.047 0.000 1.206 185 T HN 0.646 nan 8.240 nan 0.000 0.573 186 N N -0.408 118.179 118.700 -0.189 0.000 2.235 186 N HA 0.122 4.867 4.740 0.008 0.000 0.209 186 N C -0.265 175.353 175.510 0.180 0.000 1.122 186 N CA -0.344 52.580 53.050 -0.210 0.000 0.845 186 N CB -0.429 37.955 38.487 -0.170 0.000 1.004 186 N HN 0.667 nan 8.380 nan 0.000 0.499 187 I N 1.674 122.380 120.570 0.226 0.000 2.312 187 I HA 0.271 4.446 4.170 0.008 0.000 0.291 187 I C -2.256 174.060 176.117 0.333 0.000 1.031 187 I CA -2.197 59.242 61.300 0.232 0.000 1.293 187 I CB 1.167 39.230 38.000 0.106 0.000 1.403 187 I HN -0.246 nan 8.210 nan 0.000 0.484 188 P HA -0.007 nan 4.420 nan 0.000 0.268 188 P C 0.352 177.698 177.300 0.076 0.000 1.204 188 P CA -0.078 63.011 63.100 -0.019 0.000 0.768 188 P CB 0.470 32.121 31.700 -0.081 0.000 0.842 189 F N 2.588 122.508 119.950 -0.050 0.000 2.269 189 F HA -0.194 4.338 4.527 0.007 0.000 0.301 189 F C 1.643 177.497 175.800 0.090 0.000 1.082 189 F CA 1.716 59.744 58.000 0.046 0.000 1.360 189 F CB -0.129 38.876 39.000 0.009 0.000 1.041 189 F HN 0.295 nan 8.300 nan 0.000 0.512 190 D N 0.045 120.506 120.400 0.103 0.000 2.117 190 D HA -0.175 4.470 4.640 0.008 0.000 0.198 190 D C 2.297 178.577 176.300 -0.034 0.000 0.982 190 D CA 1.129 55.148 54.000 0.032 0.000 0.828 190 D CB -0.496 40.317 40.800 0.022 0.000 0.967 190 D HN 0.300 nan 8.370 nan 0.000 0.464 191 L N 0.303 121.517 121.223 -0.014 0.000 2.046 191 L HA -0.136 4.208 4.340 0.008 0.000 0.208 191 L C 2.193 179.034 176.870 -0.047 0.000 1.077 191 L CA 1.382 56.211 54.840 -0.018 0.000 0.747 191 L CB -0.725 41.346 42.059 0.020 0.000 0.896 191 L HN -0.022 nan 8.230 nan 0.000 0.432 192 F N -0.540 119.269 119.950 -0.236 0.000 2.171 192 F HA -0.196 4.335 4.527 0.007 0.000 0.300 192 F C 1.908 177.485 175.800 -0.372 0.000 1.090 192 F CA 1.366 59.163 58.000 -0.337 0.000 1.293 192 F CB -0.091 38.582 39.000 -0.545 0.000 1.013 192 F HN 0.024 nan 8.300 nan 0.000 0.486 193 L N 0.284 121.243 121.223 -0.439 0.000 2.549 193 L HA -0.127 4.218 4.340 0.008 0.000 0.229 193 L C 1.695 178.371 176.870 -0.323 0.000 1.158 193 L CA 0.892 55.468 54.840 -0.438 0.000 0.842 193 L CB -0.520 41.409 42.059 -0.217 0.000 0.952 193 L HN 0.123 nan 8.230 nan 0.000 0.452 194 K N -0.095 120.145 120.400 -0.267 0.000 2.444 194 K HA 0.098 4.423 4.320 0.008 0.000 0.193 194 K C 1.375 177.848 176.600 -0.212 0.000 1.024 194 K CA 0.201 56.376 56.287 -0.186 0.000 1.077 194 K CB 0.293 32.722 32.500 -0.119 0.000 0.833 194 K HN 0.310 nan 8.250 nan 0.000 0.517 195 L N 1.444 122.470 121.223 -0.328 0.000 2.627 195 L HA 0.019 4.364 4.340 0.008 0.000 0.232 195 L C 0.078 176.775 176.870 -0.287 0.000 1.150 195 L CA -0.081 54.577 54.840 -0.303 0.000 0.917 195 L CB -0.389 41.429 42.059 -0.402 0.000 1.104 195 L HN 0.196 nan 8.230 nan 0.000 0.445 196 S N -0.651 114.888 115.700 -0.269 0.000 3.608 196 S HA -0.128 4.346 4.470 0.008 0.000 0.382 196 S C -0.174 174.282 174.600 -0.239 0.000 0.945 196 S CA 0.376 58.450 58.200 -0.210 0.000 1.256 196 S CB -2.767 60.350 63.200 -0.137 0.000 0.913 196 S HN 0.295 nan 8.310 nan 0.000 0.518 197 V N -2.408 117.295 119.914 -0.353 0.000 2.960 197 V HA 1.016 5.141 4.120 0.008 0.000 0.315 197 V C -0.189 175.735 176.094 -0.283 0.000 1.087 197 V CA -0.318 61.781 62.300 -0.335 0.000 0.982 197 V CB 2.034 33.527 31.823 -0.551 0.000 1.039 197 V HN 0.679 nan 8.190 nan 0.000 0.437 198 D N -0.028 120.264 120.400 -0.180 0.000 2.596 198 D HA 0.553 5.197 4.640 0.008 0.000 0.262 198 D C -1.005 175.233 176.300 -0.103 0.000 1.210 198 D CA -0.640 53.255 54.000 -0.174 0.000 0.873 198 D CB 1.750 42.516 40.800 -0.056 0.000 1.408 198 D HN 0.447 nan 8.370 nan 0.000 0.441 199 F N 1.684 121.708 119.950 0.124 0.000 2.607 199 F HA 0.152 4.683 4.527 0.007 0.000 0.374 199 F C 1.349 177.195 175.800 0.077 0.000 1.104 199 F CA 0.801 58.872 58.000 0.118 0.000 1.296 199 F CB 0.250 39.303 39.000 0.089 0.000 1.085 199 F HN 0.373 nan 8.300 nan 0.000 0.584 200 D N -1.054 119.498 120.400 0.254 0.000 2.505 200 D HA -0.195 4.450 4.640 0.008 0.000 0.175 200 D C -0.034 176.332 176.300 0.110 0.000 0.932 200 D CA 0.798 54.889 54.000 0.152 0.000 1.006 200 D CB -0.953 39.921 40.800 0.122 0.000 1.060 200 D HN 0.457 nan 8.370 nan 0.000 0.471 201 D N 0.174 120.635 120.400 0.102 0.000 2.384 201 D HA 0.379 5.024 4.640 0.008 0.000 0.244 201 D C 0.333 176.689 176.300 0.094 0.000 1.251 201 D CA 0.100 54.142 54.000 0.070 0.000 0.961 201 D CB 1.401 42.221 40.800 0.034 0.000 1.116 201 D HN -0.157 nan 8.370 nan 0.000 0.484 202 V N 1.125 121.086 119.914 0.079 0.000 2.588 202 V HA 0.374 4.499 4.120 0.008 0.000 0.304 202 V C 0.158 176.309 176.094 0.094 0.000 1.042 202 V CA -0.683 61.672 62.300 0.091 0.000 0.877 202 V CB 1.804 33.671 31.823 0.074 0.000 0.996 202 V HN 0.414 nan 8.190 nan 0.000 0.425 203 V N 2.864 122.851 119.914 0.122 0.000 3.113 203 V HA 0.731 4.855 4.120 0.008 0.000 0.316 203 V C -0.507 175.657 176.094 0.117 0.000 1.125 203 V CA -1.209 61.168 62.300 0.129 0.000 1.026 203 V CB 2.244 34.194 31.823 0.211 0.000 1.080 203 V HN 0.782 nan 8.190 nan 0.000 0.444 204 R N 0.749 121.315 120.500 0.109 0.000 2.338 204 R HA 0.737 5.081 4.340 0.008 0.000 0.317 204 R C -1.370 175.001 176.300 0.119 0.000 0.968 204 R CA -0.589 55.576 56.100 0.109 0.000 0.849 204 R CB 1.974 32.321 30.300 0.079 0.000 1.128 204 R HN 0.682 nan 8.270 nan 0.000 0.448 205 V N 4.245 124.251 119.914 0.153 0.000 2.370 205 V HA 0.362 4.487 4.120 0.008 0.000 0.279 205 V C 0.170 176.387 176.094 0.205 0.000 1.029 205 V CA -0.614 61.773 62.300 0.146 0.000 0.870 205 V CB 1.343 33.234 31.823 0.112 0.000 0.984 205 V HN 0.613 nan 8.190 nan 0.000 0.451 206 R N 3.989 124.572 120.500 0.139 0.000 2.343 206 R HA 0.688 5.032 4.340 0.008 0.000 0.320 206 R C -1.110 175.263 176.300 0.122 0.000 0.956 206 R CA -0.443 55.736 56.100 0.132 0.000 0.836 206 R CB 1.713 32.059 30.300 0.076 0.000 1.151 206 R HN 0.657 nan 8.270 nan 0.000 0.450 207 V N 2.571 122.583 119.914 0.163 0.000 2.407 207 V HA 0.705 4.830 4.120 0.008 0.000 0.291 207 V C 0.767 176.921 176.094 0.100 0.000 1.018 207 V CA 0.131 62.507 62.300 0.126 0.000 0.842 207 V CB 0.746 32.663 31.823 0.157 0.000 0.996 207 V HN 1.015 nan 8.190 nan 0.000 0.426 208 G N 5.475 114.311 108.800 0.061 0.000 2.646 208 G HA2 -0.303 3.662 3.960 0.008 0.000 0.324 208 G HA3 -0.303 3.662 3.960 0.008 0.000 0.324 208 G C 0.857 175.776 174.900 0.033 0.000 1.195 208 G CA 0.791 45.916 45.100 0.042 0.000 0.976 208 G HN 0.818 nan 8.290 nan 0.000 0.546 209 R N 1.453 121.968 120.500 0.025 0.000 2.362 209 R HA 0.215 4.560 4.340 0.008 0.000 0.227 209 R C 0.798 177.086 176.300 -0.019 0.000 0.905 209 R CA 0.466 56.568 56.100 0.004 0.000 1.067 209 R CB 0.285 30.584 30.300 -0.002 0.000 1.078 209 R HN 0.568 nan 8.270 nan 0.000 0.516 210 K N 0.954 121.349 120.400 -0.008 0.000 2.095 210 K HA 0.296 4.620 4.320 0.008 0.000 0.252 210 K C -0.259 176.284 176.600 -0.096 0.000 0.977 210 K CA -0.374 55.849 56.287 -0.105 0.000 0.900 210 K CB 1.577 34.018 32.500 -0.099 0.000 1.060 210 K HN -0.144 nan 8.250 nan 0.000 0.449 211 E N 2.025 122.058 120.200 -0.279 0.000 2.278 211 E HA 0.322 4.677 4.350 0.008 0.000 0.272 211 E C -1.607 174.817 176.600 -0.294 0.000 0.890 211 E CA -0.513 55.810 56.400 -0.128 0.000 0.770 211 E CB 0.918 30.581 29.700 -0.062 0.000 1.212 211 E HN 0.346 nan 8.360 nan 0.000 0.415 212 F N 1.890 121.853 119.950 0.022 0.000 2.561 212 F HA 0.502 5.034 4.527 0.008 0.000 0.321 212 F C 0.364 176.183 175.800 0.031 0.000 1.065 212 F CA -1.020 56.995 58.000 0.026 0.000 0.934 212 F CB 1.751 40.768 39.000 0.027 0.000 1.215 212 F HN 0.103 nan 8.300 nan 0.000 0.471 213 K N 1.482 122.018 120.400 0.228 0.000 2.130 213 K HA 0.837 5.162 4.320 0.008 0.000 0.268 213 K C -1.014 175.677 176.600 0.152 0.000 0.983 213 K CA -0.775 55.602 56.287 0.149 0.000 0.893 213 K CB 1.818 34.379 32.500 0.102 0.000 1.066 213 K HN 0.720 nan 8.250 nan 0.000 0.450 214 A N 1.428 124.323 122.820 0.124 0.000 2.459 214 A HA 0.636 4.960 4.320 0.008 0.000 0.296 214 A C -1.139 176.512 177.584 0.110 0.000 1.039 214 A CA -0.762 51.339 52.037 0.108 0.000 0.698 214 A CB 1.511 20.565 19.000 0.090 0.000 1.261 214 A HN 0.717 nan 8.150 nan 0.000 0.405 215 A N 1.319 124.203 122.820 0.106 0.000 2.401 215 A HA 0.558 4.883 4.320 0.008 0.000 0.259 215 A C 0.032 177.708 177.584 0.154 0.000 1.103 215 A CA -0.202 51.906 52.037 0.118 0.000 0.789 215 A CB 0.127 19.186 19.000 0.099 0.000 1.035 215 A HN 1.333 nan 8.150 nan 0.000 0.491 216 V N 2.349 122.379 119.914 0.194 0.000 2.389 216 V HA 0.523 4.648 4.120 0.008 0.000 0.264 216 V C 0.685 176.997 176.094 0.363 0.000 1.049 216 V CA 0.630 63.096 62.300 0.276 0.000 0.932 216 V CB 0.065 32.047 31.823 0.265 0.000 1.011 216 V HN 1.155 nan 8.190 nan 0.000 0.475 217 A N 4.960 128.002 122.820 0.370 0.000 2.532 217 A HA 0.734 5.059 4.320 0.008 0.000 0.290 217 A C 0.510 178.201 177.584 0.178 0.000 1.143 217 A CA -0.710 51.495 52.037 0.279 0.000 0.728 217 A CB 1.652 20.693 19.000 0.069 0.000 1.317 217 A HN 0.671 nan 8.150 nan 0.000 0.414 218 K N -0.171 120.115 120.400 -0.190 0.000 2.099 218 K HA 0.361 4.685 4.320 0.008 0.000 0.203 218 K C 0.702 177.074 176.600 -0.381 0.000 1.047 218 K CA 1.331 57.379 56.287 -0.399 0.000 0.963 218 K CB 0.164 32.298 32.500 -0.610 0.000 0.759 218 K HN 0.738 nan 8.250 nan 0.000 0.451 219 A N 0.093 122.690 122.820 -0.371 0.000 2.380 219 A HA 0.472 4.797 4.320 0.008 0.000 0.315 219 A C 0.156 177.481 177.584 -0.432 0.000 1.101 219 A CA -0.677 51.076 52.037 -0.472 0.000 0.771 219 A CB 0.397 19.233 19.000 -0.273 0.000 1.287 219 A HN 0.070 nan 8.150 nan 0.000 0.436 220 F N 1.411 121.207 119.950 -0.257 0.000 2.126 220 F HA -0.072 4.460 4.527 0.008 0.000 0.299 220 F C 2.476 178.193 175.800 -0.137 0.000 1.096 220 F CA 2.151 60.018 58.000 -0.222 0.000 1.255 220 F CB -0.667 38.199 39.000 -0.224 0.000 0.997 220 F HN 0.644 nan 8.300 nan 0.000 0.479 221 G N -0.863 107.973 108.800 0.059 0.000 2.776 221 G HA2 -0.129 3.836 3.960 0.008 0.000 0.209 221 G HA3 -0.129 3.836 3.960 0.008 0.000 0.209 221 G C 0.932 175.824 174.900 -0.014 0.000 1.145 221 G CA 0.443 45.553 45.100 0.017 0.000 0.791 221 G HN 0.227 nan 8.290 nan 0.000 0.530 222 D N -0.109 120.268 120.400 -0.038 0.000 2.355 222 D HA 0.052 4.696 4.640 0.008 0.000 0.218 222 D C 1.339 177.636 176.300 -0.004 0.000 1.004 222 D CA 0.468 54.448 54.000 -0.035 0.000 0.880 222 D CB 0.619 41.382 40.800 -0.061 0.000 0.911 222 D HN 0.352 nan 8.370 nan 0.000 0.528 223 V N -2.562 117.356 119.914 0.008 0.000 3.126 223 V HA 0.460 4.585 4.120 0.008 0.000 0.314 223 V C -0.167 175.939 176.094 0.020 0.000 1.138 223 V CA -1.155 61.158 62.300 0.022 0.000 1.034 223 V CB 2.382 34.225 31.823 0.034 0.000 1.075 223 V HN -0.296 nan 8.190 nan 0.000 0.442 224 D N 1.876 122.290 120.400 0.022 0.000 2.368 224 D HA 0.252 4.897 4.640 0.008 0.000 0.240 224 D C 0.613 176.924 176.300 0.018 0.000 1.169 224 D CA 0.569 54.579 54.000 0.018 0.000 0.906 224 D CB 1.121 41.932 40.800 0.019 0.000 1.187 224 D HN 1.044 nan 8.370 nan 0.000 0.435 225 T N -2.166 112.395 114.554 0.011 0.000 2.933 225 T HA 0.318 4.673 4.350 0.008 0.000 0.306 225 T C 1.319 176.025 174.700 0.011 0.000 1.045 225 T CA 0.061 62.165 62.100 0.007 0.000 1.143 225 T CB 0.777 69.645 68.868 0.001 0.000 1.003 225 T HN 0.671 nan 8.240 nan 0.000 0.540 226 G N 1.781 110.586 108.800 0.008 0.000 2.205 226 G HA2 -0.218 3.747 3.960 0.008 0.000 0.261 226 G HA3 -0.218 3.747 3.960 0.008 0.000 0.261 226 G C -0.017 174.896 174.900 0.022 0.000 0.980 226 G CA 0.137 45.245 45.100 0.012 0.000 0.632 226 G HN 0.862 nan 8.290 nan 0.000 0.533 227 E N 0.026 120.243 120.200 0.028 0.000 2.319 227 E HA 0.587 4.942 4.350 0.008 0.000 0.268 227 E C 0.857 177.481 176.600 0.039 0.000 1.050 227 E CA -0.627 55.796 56.400 0.038 0.000 0.878 227 E CB 1.175 30.900 29.700 0.042 0.000 1.066 227 E HN 0.373 nan 8.360 nan 0.000 0.406 228 L N 2.349 123.597 121.223 0.042 0.000 2.417 228 L HA 0.364 4.709 4.340 0.008 0.000 0.268 228 L C 0.173 177.079 176.870 0.059 0.000 1.158 228 L CA -0.281 54.579 54.840 0.034 0.000 0.819 228 L CB 0.204 42.270 42.059 0.011 0.000 1.112 228 L HN 0.344 nan 8.230 nan 0.000 0.458 229 L N 0.703 121.969 121.223 0.072 0.000 2.465 229 L HA 0.774 5.118 4.340 0.008 0.000 0.257 229 L C -1.289 175.664 176.870 0.138 0.000 0.988 229 L CA -0.901 53.996 54.840 0.095 0.000 0.827 229 L CB 2.053 44.150 42.059 0.062 0.000 1.397 229 L HN 0.149 nan 8.230 nan 0.000 0.410 230 V N 1.865 121.873 119.914 0.157 0.000 2.459 230 V HA 0.716 4.840 4.120 0.008 0.000 0.295 230 V C -0.600 175.666 176.094 0.286 0.000 1.029 230 V CA -0.026 62.368 62.300 0.156 0.000 0.874 230 V CB 1.369 33.208 31.823 0.026 0.000 0.985 230 V HN 1.137 nan 8.190 nan 0.000 0.438 231 H N 4.116 123.219 119.070 0.055 0.000 2.960 231 H HA 0.702 5.263 4.556 0.008 0.000 0.323 231 H C -3.170 171.965 175.328 -0.321 0.000 1.326 231 H CA -2.236 53.760 56.048 -0.087 0.000 1.124 231 H CB 2.199 31.857 29.762 -0.174 0.000 1.853 231 H HN 0.367 nan 8.280 nan 0.000 0.536 232 P HA 0.137 nan 4.420 nan 0.000 0.297 232 P C -0.871 176.129 177.300 -0.502 0.000 1.319 232 P CA -0.211 62.394 63.100 -0.825 0.000 0.810 232 P CB 1.614 32.686 31.700 -1.047 0.000 0.947 233 D N 1.745 121.933 120.400 -0.353 0.000 2.380 233 D HA -0.044 4.600 4.640 0.008 0.000 0.254 233 D C 1.300 177.576 176.300 -0.039 0.000 1.288 233 D CA -0.373 53.529 54.000 -0.163 0.000 1.008 233 D CB -0.305 40.474 40.800 -0.035 0.000 1.099 233 D HN 0.254 nan 8.370 nan 0.000 0.537 234 S N -1.809 113.911 115.700 0.033 0.000 2.500 234 S HA -0.030 4.445 4.470 0.008 0.000 0.239 234 S C 1.525 176.149 174.600 0.040 0.000 0.989 234 S CA 0.467 58.688 58.200 0.034 0.000 0.951 234 S CB -0.564 62.670 63.200 0.057 0.000 0.759 234 S HN 0.679 nan 8.310 nan 0.000 0.523 235 A N 0.141 123.012 122.820 0.085 0.000 2.430 235 A HA 0.671 4.995 4.320 0.008 0.000 0.243 235 A C 1.486 179.081 177.584 0.018 0.000 1.254 235 A CA 0.182 52.281 52.037 0.104 0.000 0.914 235 A CB -0.586 18.556 19.000 0.237 0.000 0.998 235 A HN 1.418 nan 8.150 nan 0.000 0.515 236 G N -1.527 107.253 108.800 -0.033 0.000 2.141 236 G HA2 -0.235 3.730 3.960 0.008 0.000 0.242 236 G HA3 -0.235 3.730 3.960 0.008 0.000 0.242 236 G C -0.129 174.637 174.900 -0.223 0.000 0.982 236 G CA 0.152 45.168 45.100 -0.140 0.000 0.662 236 G HN 0.308 nan 8.290 nan 0.000 0.527 237 F N -0.305 119.674 119.950 0.047 0.000 2.432 237 F HA 0.665 5.196 4.527 0.008 0.000 0.329 237 F C 0.810 176.632 175.800 0.036 0.000 1.076 237 F CA -1.081 56.956 58.000 0.061 0.000 1.018 237 F CB 1.422 40.439 39.000 0.027 0.000 1.201 237 F HN 0.086 nan 8.300 nan 0.000 0.489 238 L N 2.773 124.173 121.223 0.295 0.000 2.418 238 L HA 0.226 4.571 4.340 0.008 0.000 0.274 238 L C -0.243 176.633 176.870 0.011 0.000 1.135 238 L CA 0.218 55.163 54.840 0.176 0.000 0.870 238 L CB 0.306 42.355 42.059 -0.017 0.000 1.154 238 L HN 0.707 nan 8.230 nan 0.000 0.462 239 E N 4.572 124.696 120.200 -0.126 0.000 2.288 239 E HA 0.485 4.839 4.350 0.008 0.000 0.268 239 E C -1.468 175.120 176.600 -0.020 0.000 0.885 239 E CA -0.920 55.405 56.400 -0.124 0.000 0.767 239 E CB 1.871 31.429 29.700 -0.236 0.000 1.220 239 E HN 0.573 nan 8.360 nan 0.000 0.427 240 I N 2.783 123.380 120.570 0.045 0.000 2.378 240 I HA 0.560 4.734 4.170 0.008 0.000 0.291 240 I C -0.286 175.914 176.117 0.139 0.000 0.992 240 I CA -0.171 61.176 61.300 0.079 0.000 1.154 240 I CB 1.743 39.736 38.000 -0.011 0.000 1.315 240 I HN 0.566 nan 8.210 nan 0.000 0.448 241 A N 5.221 128.158 122.820 0.194 0.000 2.479 241 A HA 0.928 5.252 4.320 0.008 0.000 0.296 241 A C -1.373 176.273 177.584 0.103 0.000 1.121 241 A CA -0.659 51.492 52.037 0.189 0.000 0.743 241 A CB 1.775 21.011 19.000 0.393 0.000 1.323 241 A HN 0.349 nan 8.150 nan 0.000 0.415 242 V N 1.977 121.922 119.914 0.052 0.000 2.409 242 V HA 0.265 4.389 4.120 0.008 0.000 0.291 242 V C -0.020 176.077 176.094 0.004 0.000 1.020 242 V CA -0.835 61.478 62.300 0.020 0.000 0.848 242 V CB 1.497 33.315 31.823 -0.009 0.000 0.990 242 V HN 0.909 nan 8.190 nan 0.000 0.430 243 N N 4.891 123.608 118.700 0.030 0.000 2.414 243 N HA 0.101 4.846 4.740 0.008 0.000 0.268 243 N C 0.571 176.055 175.510 -0.045 0.000 1.286 243 N CA 0.459 53.514 53.050 0.010 0.000 0.896 243 N CB -0.254 38.259 38.487 0.043 0.000 1.093 243 N HN 0.716 nan 8.380 nan 0.000 0.480 244 L N 0.516 121.669 121.223 -0.117 0.000 4.040 244 L HA -0.268 4.077 4.340 0.008 0.000 0.410 244 L C 0.740 177.577 176.870 -0.055 0.000 1.187 244 L CA 0.846 55.629 54.840 -0.095 0.000 0.956 244 L CB -1.945 40.081 42.059 -0.055 0.000 2.022 244 L HN 0.740 nan 8.230 nan 0.000 0.897 245 G N -1.754 107.012 108.800 -0.057 0.000 2.921 245 G HA2 0.526 4.490 3.960 0.008 0.000 0.291 245 G HA3 0.526 4.490 3.960 0.008 0.000 0.291 245 G C -1.797 173.093 174.900 -0.017 0.000 1.370 245 G CA -0.140 44.945 45.100 -0.025 0.000 0.847 245 G HN -0.012 nan 8.290 nan 0.000 0.532 246 D N 0.045 120.440 120.400 -0.008 0.000 2.461 246 D HA 0.508 5.153 4.640 0.008 0.000 0.240 246 D C 1.168 177.458 176.300 -0.018 0.000 1.094 246 D CA -0.029 53.969 54.000 -0.003 0.000 0.868 246 D CB 1.504 42.302 40.800 -0.003 0.000 1.062 246 D HN 0.382 nan 8.370 nan 0.000 0.530 247 A N 2.860 125.670 122.820 -0.017 0.000 1.933 247 A HA -0.161 4.164 4.320 0.008 0.000 0.218 247 A C 2.105 179.647 177.584 -0.069 0.000 1.175 247 A CA 1.881 53.887 52.037 -0.051 0.000 0.628 247 A CB -0.397 18.587 19.000 -0.027 0.000 0.814 247 A HN 0.603 nan 8.150 nan 0.000 0.444 248 S N -0.423 115.255 115.700 -0.037 0.000 2.399 248 S HA -0.247 4.228 4.470 0.008 0.000 0.231 248 S C 1.917 176.497 174.600 -0.033 0.000 1.022 248 S CA 1.465 59.643 58.200 -0.037 0.000 0.983 248 S CB -0.474 62.712 63.200 -0.022 0.000 0.803 248 S HN 0.703 nan 8.310 nan 0.000 0.480 249 Q N 0.455 120.239 119.800 -0.026 0.000 2.062 249 Q HA 0.055 4.399 4.340 0.008 0.000 0.196 249 Q C 2.442 178.436 176.000 -0.010 0.000 0.967 249 Q CA 1.349 57.144 55.803 -0.012 0.000 0.832 249 Q CB -0.368 28.366 28.738 -0.007 0.000 0.899 249 Q HN 0.480 nan 8.270 nan 0.000 0.442 250 V N 1.335 121.226 119.914 -0.037 0.000 2.295 250 V HA -0.246 3.878 4.120 0.008 0.000 0.246 250 V C 2.098 178.137 176.094 -0.091 0.000 1.049 250 V CA 1.602 63.875 62.300 -0.045 0.000 1.024 250 V CB -0.405 31.361 31.823 -0.094 0.000 0.648 250 V HN 0.341 nan 8.190 nan 0.000 0.447 251 L N -0.348 120.745 121.223 -0.216 0.000 2.341 251 L HA 0.104 4.449 4.340 0.008 0.000 0.214 251 L C 1.446 178.325 176.870 0.014 0.000 1.115 251 L CA 0.858 55.543 54.840 -0.258 0.000 0.820 251 L CB -0.234 41.642 42.059 -0.306 0.000 0.944 251 L HN 0.495 nan 8.230 nan 0.000 0.452 252 S N -0.223 115.482 115.700 0.008 0.000 3.797 252 S HA -0.149 4.326 4.470 0.008 0.000 0.374 252 S C -0.357 174.258 174.600 0.024 0.000 0.970 252 S CA 0.387 58.607 58.200 0.033 0.000 1.177 252 S CB -1.103 62.141 63.200 0.072 0.000 0.891 252 S HN 0.202 nan 8.310 nan 0.000 0.491 253 V N 2.353 122.267 119.914 -0.001 0.000 2.960 253 V HA 0.952 5.077 4.120 0.008 0.000 0.315 253 V C -0.395 175.692 176.094 -0.012 0.000 1.087 253 V CA -0.087 62.211 62.300 -0.004 0.000 0.982 253 V CB 2.068 33.882 31.823 -0.015 0.000 1.039 253 V HN 0.701 nan 8.190 nan 0.000 0.437 254 K N 2.480 122.873 120.400 -0.012 0.000 2.466 254 K HA 0.639 4.964 4.320 0.008 0.000 0.260 254 K C -0.874 175.712 176.600 -0.023 0.000 1.011 254 K CA -0.928 55.349 56.287 -0.017 0.000 0.871 254 K CB 2.017 34.511 32.500 -0.011 0.000 1.404 254 K HN 0.570 nan 8.250 nan 0.000 0.450 255 E N -0.178 120.005 120.200 -0.029 0.000 2.452 255 E HA 0.128 4.483 4.350 0.008 0.000 0.261 255 E C 0.649 177.234 176.600 -0.026 0.000 0.987 255 E CA 1.647 58.024 56.400 -0.037 0.000 0.926 255 E CB 0.386 30.064 29.700 -0.035 0.000 0.934 255 E HN 0.879 nan 8.360 nan 0.000 0.452 256 G N 3.211 111.992 108.800 -0.032 0.000 2.279 256 G HA2 -0.232 3.732 3.960 0.008 0.000 0.223 256 G HA3 -0.232 3.732 3.960 0.008 0.000 0.223 256 G C -0.179 174.713 174.900 -0.013 0.000 1.015 256 G CA -0.103 44.987 45.100 -0.016 0.000 0.621 256 G HN 0.582 nan 8.290 nan 0.000 0.506 257 D N 2.200 122.591 120.400 -0.015 0.000 2.455 257 D HA 0.413 5.058 4.640 0.008 0.000 0.241 257 D C 0.819 177.115 176.300 -0.006 0.000 1.138 257 D CA 0.304 54.300 54.000 -0.006 0.000 0.877 257 D CB 0.547 41.346 40.800 -0.002 0.000 1.187 257 D HN 0.543 nan 8.370 nan 0.000 0.451 258 E N 0.938 121.139 120.200 0.003 0.000 2.392 258 E HA 0.313 4.667 4.350 0.008 0.000 0.264 258 E C -0.150 176.456 176.600 0.011 0.000 1.024 258 E CA 0.035 56.438 56.400 0.005 0.000 0.903 258 E CB 1.238 30.944 29.700 0.011 0.000 0.963 258 E HN 0.374 nan 8.360 nan 0.000 0.432 259 I N 1.732 122.307 120.570 0.009 0.000 2.619 259 I HA 0.218 4.393 4.170 0.008 0.000 0.292 259 I C -1.182 174.949 176.117 0.023 0.000 1.100 259 I CA -0.483 60.827 61.300 0.016 0.000 1.043 259 I CB 1.708 39.708 38.000 -0.000 0.000 1.239 259 I HN 0.548 nan 8.210 nan 0.000 0.420 260 E N 7.720 127.942 120.200 0.037 0.000 2.222 260 E HA 0.566 4.921 4.350 0.008 0.000 0.267 260 E C -1.742 174.892 176.600 0.057 0.000 0.884 260 E CA -0.701 55.725 56.400 0.044 0.000 0.764 260 E CB 2.010 31.735 29.700 0.042 0.000 1.169 260 E HN 0.580 nan 8.360 nan 0.000 0.413 261 I N 4.275 124.887 120.570 0.069 0.000 2.448 261 I HA 0.292 4.467 4.170 0.008 0.000 0.281 261 I C -0.693 175.498 176.117 0.123 0.000 1.027 261 I CA -0.795 60.565 61.300 0.100 0.000 1.111 261 I CB 1.300 39.358 38.000 0.096 0.000 1.236 261 I HN 0.520 nan 8.210 nan 0.000 0.452 262 C N 5.264 124.623 119.300 0.098 0.000 2.401 262 C HA 0.442 4.906 4.460 0.008 0.000 0.365 262 C C 1.165 176.197 174.990 0.071 0.000 1.250 262 C CA -0.575 58.485 59.018 0.069 0.000 2.131 262 C CB 1.026 28.795 27.740 0.048 0.000 2.445 262 C HN 0.690 nan 8.230 nan 0.000 0.550 263 R N 0.000 120.515 120.500 0.025 0.000 2.786 263 R HA 0.000 4.345 4.340 0.008 0.000 0.208 263 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 263 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 263 R HN 0.000 nan 8.270 nan 0.000 0.535